REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1gru_1_D DATA FIRST_RESID 2 DATA SEQUENCE AAKDVKFGND ARVKMLRGVN VLADAVKVTL GPKGRNVVLD KSFGAPTITK DATA SEQUENCE DGVSVAREIE LEDKFENMGA QMVKEVASKA NDAAGDGTTT ATVLAQAIIT DATA SEQUENCE EGLKAVAAGM NPMDLKRGID KAVTAAVEEL KALSVPCSDS KAIAQVGTIS DATA SEQUENCE ANSDETVGKL IAEAMDKVGK EGVITVEDGT GLQDELDVVE GMQFDRGYLS DATA SEQUENCE PYFINKPETG AVELESPFIL LADKKISNIR EMLPVLEAVA KAGKPLLIIA DATA SEQUENCE EDVEGEALAT LVVNTMRGIV KVAAVKAPGF GDRRKAMLQD IATLTGGTVI DATA SEQUENCE SEEIGMELEK ATLEDLGQAK RVVINKDTTT IIDGVGEEAA IQGRVAQIRQ DATA SEQUENCE QIEEATSDYD REKLQERVAK LAGGVAVIKV GAATEVEMKE KKARVEDALH DATA SEQUENCE ATRAAVEEGV VAGGGVALIR VASKLADLRG QNEDQNVGIK VALRAMEAPL DATA SEQUENCE RQIVLNCGEE PSVVANTVKG GDGNYGYNAA TEEYGNMIDM GILDPTKVTR DATA SEQUENCE SALQYAASVA GLMITTECMV TDLPK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.577 177.584 -0.012 0.000 1.274 2 A CA 0.000 52.029 52.037 -0.014 0.000 0.836 2 A CB 0.000 18.988 19.000 -0.020 0.000 0.831 3 A N 1.789 124.605 122.820 -0.007 0.000 2.567 3 A HA 0.487 4.807 4.320 0.000 0.000 0.240 3 A C 0.387 177.968 177.584 -0.005 0.000 1.053 3 A CA 0.531 52.568 52.037 -0.001 0.000 0.755 3 A CB -0.154 18.848 19.000 0.004 0.000 0.978 3 A HN 0.636 nan 8.150 nan 0.000 0.507 4 K N 0.954 121.355 120.400 0.003 0.000 2.210 4 K HA 0.525 4.845 4.320 0.000 0.000 0.236 4 K C -1.009 175.608 176.600 0.027 0.000 1.016 4 K CA -0.642 55.645 56.287 0.000 0.000 0.913 4 K CB 1.065 33.564 32.500 -0.001 0.000 1.141 4 K HN 0.706 nan 8.250 nan 0.000 0.462 5 D N 0.944 121.371 120.400 0.045 0.000 2.402 5 D HA 0.222 4.862 4.640 0.000 0.000 0.252 5 D C -1.235 175.207 176.300 0.237 0.000 1.294 5 D CA -0.557 53.524 54.000 0.135 0.000 0.948 5 D CB 0.797 41.686 40.800 0.147 0.000 1.202 5 D HN 0.250 nan 8.370 nan 0.000 0.561 6 V N 1.003 120.996 119.914 0.131 0.000 2.539 6 V HA 0.704 4.824 4.120 0.000 0.000 0.292 6 V C -0.284 175.740 176.094 -0.118 0.000 1.045 6 V CA -0.470 61.823 62.300 -0.010 0.000 0.945 6 V CB 1.525 33.237 31.823 -0.185 0.000 0.993 6 V HN 0.326 nan 8.190 nan 0.000 0.464 7 K N 3.740 123.947 120.400 -0.322 0.000 2.378 7 K HA 0.709 5.029 4.320 0.000 0.000 0.252 7 K C -1.657 174.708 176.600 -0.392 0.000 0.931 7 K CA -0.349 55.720 56.287 -0.362 0.000 0.794 7 K CB 2.269 34.329 32.500 -0.733 0.000 1.181 7 K HN 0.668 nan 8.250 nan 0.000 0.425 8 F N 0.080 119.963 119.950 -0.112 0.000 2.594 8 F HA 0.488 5.015 4.527 0.000 0.000 0.335 8 F C 1.387 177.141 175.800 -0.076 0.000 1.058 8 F CA -0.185 57.773 58.000 -0.070 0.000 0.981 8 F CB 0.929 39.904 39.000 -0.042 0.000 1.289 8 F HN 0.795 nan 8.300 nan 0.000 0.490 9 G N 1.387 110.289 108.800 0.171 0.000 2.582 9 G HA2 -0.507 3.453 3.960 0.000 0.000 0.369 9 G HA3 -0.507 3.453 3.960 0.000 0.000 0.369 9 G C 1.048 175.960 174.900 0.021 0.000 1.370 9 G CA 1.142 46.285 45.100 0.073 0.000 0.955 9 G HN 0.938 nan 8.290 nan 0.000 0.525 10 N N 0.300 119.006 118.700 0.010 0.000 2.073 10 N HA -0.193 4.547 4.740 0.000 0.000 0.199 10 N C 1.748 177.241 175.510 -0.029 0.000 1.023 10 N CA 2.867 55.912 53.050 -0.008 0.000 0.880 10 N CB -0.384 38.099 38.487 -0.007 0.000 1.052 10 N HN 0.573 nan 8.380 nan 0.000 0.449 11 D N -0.159 120.218 120.400 -0.038 0.000 2.137 11 D HA -0.195 4.445 4.640 0.000 0.000 0.189 11 D C 1.929 178.149 176.300 -0.135 0.000 0.998 11 D CA 1.887 55.839 54.000 -0.080 0.000 0.839 11 D CB -1.042 39.702 40.800 -0.093 0.000 0.962 11 D HN 0.471 nan 8.370 nan 0.000 0.446 12 A N 1.183 123.898 122.820 -0.174 0.000 1.859 12 A HA -0.299 4.021 4.320 0.000 0.000 0.218 12 A C 2.175 179.696 177.584 -0.105 0.000 1.209 12 A CA 2.329 54.226 52.037 -0.234 0.000 0.639 12 A CB -0.740 18.145 19.000 -0.191 0.000 0.835 12 A HN 0.169 nan 8.150 nan 0.000 0.450 13 R N -0.893 119.575 120.500 -0.053 0.000 2.115 13 R HA -0.183 4.157 4.340 0.000 0.000 0.239 13 R C 2.095 178.386 176.300 -0.015 0.000 1.133 13 R CA 1.889 57.977 56.100 -0.019 0.000 0.935 13 R CB -1.129 29.166 30.300 -0.008 0.000 0.853 13 R HN 0.414 nan 8.270 nan 0.000 0.433 14 V N 1.899 121.799 119.914 -0.022 0.000 2.233 14 V HA -0.352 3.768 4.120 0.000 0.000 0.252 14 V C 2.447 178.539 176.094 -0.004 0.000 1.063 14 V CA 1.935 64.227 62.300 -0.013 0.000 1.032 14 V CB -0.541 31.270 31.823 -0.020 0.000 0.645 14 V HN 0.323 nan 8.190 nan 0.000 0.446 15 K N -0.672 119.719 120.400 -0.016 0.000 2.020 15 K HA -0.250 4.070 4.320 0.000 0.000 0.212 15 K C 2.173 178.804 176.600 0.052 0.000 1.050 15 K CA 2.254 58.555 56.287 0.023 0.000 0.929 15 K CB -0.689 31.817 32.500 0.012 0.000 0.714 15 K HN 0.492 nan 8.250 nan 0.000 0.443 16 M N 0.663 120.290 119.600 0.046 0.000 2.106 16 M HA -0.230 4.250 4.480 0.000 0.000 0.259 16 M C 2.143 178.465 176.300 0.036 0.000 1.068 16 M CA 1.446 56.779 55.300 0.055 0.000 1.100 16 M CB -0.141 32.484 32.600 0.041 0.000 1.351 16 M HN 0.098 nan 8.290 nan 0.000 0.404 17 L N 0.616 121.853 121.223 0.023 0.000 2.046 17 L HA -0.182 4.158 4.340 0.000 0.000 0.208 17 L C 2.292 179.174 176.870 0.019 0.000 1.077 17 L CA 1.877 56.727 54.840 0.018 0.000 0.747 17 L CB -0.739 41.327 42.059 0.011 0.000 0.896 17 L HN 0.270 nan 8.230 nan 0.000 0.432 18 R N -0.476 120.036 120.500 0.021 0.000 2.083 18 R HA -0.129 4.211 4.340 0.000 0.000 0.237 18 R C 2.241 178.555 176.300 0.023 0.000 1.137 18 R CA 1.284 57.397 56.100 0.021 0.000 0.951 18 R CB -1.304 29.010 30.300 0.024 0.000 0.851 18 R HN 0.565 nan 8.270 nan 0.000 0.434 19 G N 1.172 109.991 108.800 0.032 0.000 2.491 19 G HA2 -0.274 3.686 3.960 0.000 0.000 0.218 19 G HA3 -0.274 3.686 3.960 0.000 0.000 0.218 19 G C 1.546 176.458 174.900 0.020 0.000 1.180 19 G CA 1.253 46.370 45.100 0.030 0.000 0.774 19 G HN 0.146 nan 8.290 nan 0.000 0.562 20 V N 1.565 121.491 119.914 0.020 0.000 2.231 20 V HA -0.317 3.803 4.120 0.000 0.000 0.248 20 V C 2.520 178.621 176.094 0.012 0.000 1.054 20 V CA 2.355 64.665 62.300 0.015 0.000 1.015 20 V CB -1.057 30.775 31.823 0.016 0.000 0.638 20 V HN 0.503 nan 8.190 nan 0.000 0.444 21 N N 0.034 118.741 118.700 0.012 0.000 2.049 21 N HA -0.221 4.519 4.740 0.000 0.000 0.198 21 N C 1.747 177.261 175.510 0.007 0.000 1.030 21 N CA 1.729 54.784 53.050 0.009 0.000 0.870 21 N CB -0.388 38.105 38.487 0.009 0.000 1.045 21 N HN 0.343 nan 8.380 nan 0.000 0.434 22 V N 2.187 122.105 119.914 0.008 0.000 2.219 22 V HA -0.256 3.864 4.120 0.000 0.000 0.248 22 V C 2.321 178.417 176.094 0.003 0.000 1.053 22 V CA 1.512 63.815 62.300 0.005 0.000 1.009 22 V CB -0.850 30.977 31.823 0.007 0.000 0.636 22 V HN 0.382 nan 8.190 nan 0.000 0.445 23 L N 0.589 121.814 121.223 0.004 0.000 1.941 23 L HA -0.256 4.084 4.340 0.000 0.000 0.224 23 L C 2.617 179.489 176.870 0.002 0.000 1.081 23 L CA 3.068 57.909 54.840 0.002 0.000 0.784 23 L CB -1.702 40.359 42.059 0.003 0.000 0.894 23 L HN 0.369 nan 8.230 nan 0.000 0.436 24 A N 0.080 122.903 122.820 0.004 0.000 1.882 24 A HA -0.345 3.975 4.320 0.000 0.000 0.220 24 A C 1.889 179.474 177.584 0.003 0.000 1.253 24 A CA 2.571 54.611 52.037 0.005 0.000 0.664 24 A CB -1.302 17.702 19.000 0.007 0.000 0.838 24 A HN 0.659 nan 8.150 nan 0.000 0.460 25 D N -0.247 120.155 120.400 0.002 0.000 2.172 25 D HA -0.115 4.525 4.640 0.000 0.000 0.196 25 D C 2.005 178.304 176.300 -0.001 0.000 0.999 25 D CA 1.751 55.751 54.000 0.001 0.000 0.856 25 D CB -0.501 40.299 40.800 0.001 0.000 0.934 25 D HN 0.528 nan 8.370 nan 0.000 0.453 26 A N -0.043 122.776 122.820 -0.002 0.000 2.168 26 A HA 0.001 4.321 4.320 0.000 0.000 0.215 26 A C 2.209 179.791 177.584 -0.004 0.000 1.152 26 A CA 0.630 52.664 52.037 -0.004 0.000 0.716 26 A CB 0.043 19.040 19.000 -0.005 0.000 0.794 26 A HN 0.181 nan 8.150 nan 0.000 0.465 27 V N -0.588 119.325 119.914 -0.003 0.000 3.263 27 V HA -0.070 4.050 4.120 0.000 0.000 0.248 27 V C 2.066 178.159 176.094 -0.002 0.000 1.145 27 V CA 1.130 63.428 62.300 -0.003 0.000 1.107 27 V CB -0.246 31.576 31.823 -0.001 0.000 0.797 27 V HN 0.464 nan 8.190 nan 0.000 0.467 28 K N 1.304 121.704 120.400 -0.001 0.000 2.009 28 K HA -0.184 4.136 4.320 0.000 0.000 0.210 28 K C 2.177 178.777 176.600 -0.002 0.000 1.049 28 K CA 1.917 58.204 56.287 -0.000 0.000 0.929 28 K CB -0.877 31.623 32.500 0.000 0.000 0.714 28 K HN 0.491 nan 8.250 nan 0.000 0.440 29 V N 0.603 120.515 119.914 -0.003 0.000 2.481 29 V HA -0.256 3.864 4.120 0.000 0.000 0.263 29 V C 1.780 177.872 176.094 -0.004 0.000 1.108 29 V CA 2.312 64.610 62.300 -0.004 0.000 1.113 29 V CB -1.755 30.065 31.823 -0.005 0.000 0.684 29 V HN 0.496 nan 8.190 nan 0.000 0.467 30 T N -2.255 112.296 114.554 -0.004 0.000 3.260 30 T HA 0.578 4.928 4.350 0.000 0.000 0.254 30 T C -0.312 174.386 174.700 -0.004 0.000 0.951 30 T CA -0.367 61.730 62.100 -0.005 0.000 0.918 30 T CB 0.063 68.927 68.868 -0.006 0.000 1.098 30 T HN 0.386 nan 8.240 nan 0.000 0.563 31 L N 1.819 123.041 121.223 -0.002 0.000 2.307 31 L HA 0.782 5.122 4.340 0.000 0.000 0.284 31 L C 0.494 177.364 176.870 -0.000 0.000 1.023 31 L CA 0.996 55.835 54.840 -0.001 0.000 0.810 31 L CB 0.683 42.743 42.059 0.001 0.000 1.231 31 L HN 0.683 nan 8.230 nan 0.000 0.423 32 G N 4.841 113.640 108.800 -0.001 0.000 2.796 32 G HA2 -0.160 3.800 3.960 0.000 0.000 0.571 32 G HA3 -0.160 3.800 3.960 0.000 0.000 0.571 32 G C -2.171 172.726 174.900 -0.006 0.000 1.370 32 G CA -0.301 44.797 45.100 -0.003 0.000 0.856 32 G HN 0.580 nan 8.290 nan 0.000 0.538 33 P HA -0.099 nan 4.420 nan 0.000 0.215 33 P C 1.052 178.346 177.300 -0.011 0.000 1.153 33 P CA 1.672 64.763 63.100 -0.015 0.000 0.853 33 P CB 0.033 31.718 31.700 -0.025 0.000 0.788 34 K N 0.393 120.789 120.400 -0.006 0.000 2.627 34 K HA 0.213 4.533 4.320 0.000 0.000 0.212 34 K C 1.126 177.724 176.600 -0.002 0.000 1.041 34 K CA -0.336 55.949 56.287 -0.003 0.000 1.205 34 K CB -0.110 32.392 32.500 0.003 0.000 0.936 34 K HN 0.114 nan 8.250 nan 0.000 0.489 35 G N 0.949 109.746 108.800 -0.004 0.000 2.527 35 G HA2 0.165 4.125 3.960 0.000 0.000 0.248 35 G HA3 0.165 4.125 3.960 0.000 0.000 0.248 35 G C -0.158 174.739 174.900 -0.005 0.000 1.231 35 G CA -0.406 44.691 45.100 -0.004 0.000 0.838 35 G HN 0.216 nan 8.290 nan 0.000 0.570 36 R N 0.015 120.512 120.500 -0.005 0.000 2.944 36 R HA 0.389 4.729 4.340 0.000 0.000 0.233 36 R C -0.405 175.891 176.300 -0.007 0.000 1.346 36 R CA -0.965 55.131 56.100 -0.006 0.000 1.082 36 R CB 1.045 31.341 30.300 -0.006 0.000 1.434 36 R HN 0.485 nan 8.270 nan 0.000 0.510 37 N N -0.456 118.239 118.700 -0.009 0.000 2.471 37 N HA 0.475 5.215 4.740 0.000 0.000 0.288 37 N C -1.088 174.415 175.510 -0.012 0.000 1.220 37 N CA -0.481 52.563 53.050 -0.010 0.000 0.893 37 N CB 1.999 40.480 38.487 -0.011 0.000 1.256 37 N HN 0.102 nan 8.380 nan 0.000 0.534 38 V N 0.428 120.334 119.914 -0.014 0.000 2.914 38 V HA 0.504 4.624 4.120 0.000 0.000 0.314 38 V C -0.286 175.796 176.094 -0.021 0.000 1.084 38 V CA -0.835 61.455 62.300 -0.016 0.000 0.963 38 V CB 2.284 34.097 31.823 -0.015 0.000 1.025 38 V HN 0.294 nan 8.190 nan 0.000 0.432 39 V N 4.319 124.218 119.914 -0.025 0.000 2.409 39 V HA 0.475 4.595 4.120 0.000 0.000 0.291 39 V C -0.399 175.669 176.094 -0.043 0.000 1.020 39 V CA -0.442 61.838 62.300 -0.034 0.000 0.848 39 V CB 1.540 33.342 31.823 -0.035 0.000 0.990 39 V HN 0.612 nan 8.190 nan 0.000 0.430 40 L N 3.790 124.981 121.223 -0.053 0.000 2.265 40 L HA 0.494 4.834 4.340 0.000 0.000 0.289 40 L C 0.072 176.872 176.870 -0.116 0.000 1.033 40 L CA -0.437 54.361 54.840 -0.070 0.000 0.814 40 L CB 1.398 43.425 42.059 -0.053 0.000 1.203 40 L HN 0.593 nan 8.230 nan 0.000 0.423 41 D N 3.460 123.780 120.400 -0.133 0.000 2.360 41 D HA 0.291 4.931 4.640 0.000 0.000 0.242 41 D C -0.712 175.378 176.300 -0.350 0.000 1.184 41 D CA 0.275 54.164 54.000 -0.185 0.000 0.930 41 D CB 0.790 41.507 40.800 -0.140 0.000 1.161 41 D HN 0.382 nan 8.370 nan 0.000 0.447 42 K N 0.403 120.524 120.400 -0.466 0.000 2.589 42 K HA 0.146 4.466 4.320 0.000 0.000 0.253 42 K C 0.294 176.512 176.600 -0.636 0.000 0.974 42 K CA -0.417 55.258 56.287 -1.021 0.000 0.835 42 K CB 1.652 33.418 32.500 -1.224 0.000 1.272 42 K HN 0.399 nan 8.250 nan 0.000 0.444 43 S N 2.285 117.706 115.700 -0.466 0.000 2.402 43 S HA -0.128 4.342 4.470 0.000 0.000 0.229 43 S C 1.607 176.293 174.600 0.143 0.000 1.021 43 S CA 0.761 58.946 58.200 -0.025 0.000 0.974 43 S CB -0.489 62.798 63.200 0.145 0.000 0.800 43 S HN 0.460 nan 8.310 nan 0.000 0.484 44 F N 3.038 122.982 119.950 -0.009 0.000 2.066 44 F HA 0.201 4.728 4.527 0.000 0.000 0.302 44 F C 2.240 178.035 175.800 -0.007 0.000 1.254 44 F CA 0.352 58.347 58.000 -0.008 0.000 1.219 44 F CB -1.733 37.262 39.000 -0.009 0.000 0.936 44 F HN 0.437 nan 8.300 nan 0.000 0.542 45 G N -1.384 107.528 108.800 0.186 0.000 3.341 45 G HA2 0.585 4.545 3.960 0.000 0.000 0.177 45 G HA3 0.585 4.545 3.960 0.000 0.000 0.177 45 G C -0.686 174.208 174.900 -0.009 0.000 1.236 45 G CA -0.020 45.123 45.100 0.071 0.000 0.888 45 G HN 0.596 nan 8.290 nan 0.000 0.644 46 A N 0.139 122.952 122.820 -0.011 0.000 2.313 46 A HA 0.705 5.025 4.320 0.000 0.000 0.261 46 A C -2.187 175.354 177.584 -0.072 0.000 1.090 46 A CA -0.766 51.249 52.037 -0.037 0.000 0.807 46 A CB -0.055 18.934 19.000 -0.019 0.000 1.055 46 A HN 0.373 nan 8.150 nan 0.000 0.492 47 P HA 0.274 nan 4.420 nan 0.000 0.271 47 P C -0.287 176.973 177.300 -0.067 0.000 1.233 47 P CA 0.078 63.117 63.100 -0.101 0.000 0.789 47 P CB 0.500 32.150 31.700 -0.083 0.000 0.951 48 T N 1.425 115.938 114.554 -0.068 0.000 2.859 48 T HA 0.580 4.930 4.350 0.000 0.000 0.281 48 T C -0.094 174.586 174.700 -0.032 0.000 1.005 48 T CA -0.294 61.783 62.100 -0.038 0.000 1.025 48 T CB 0.172 69.023 68.868 -0.029 0.000 0.977 48 T HN 0.155 nan 8.240 nan 0.000 0.458 49 I N 2.646 123.203 120.570 -0.021 0.000 2.411 49 I HA 0.453 4.623 4.170 0.000 0.000 0.284 49 I C 0.245 176.354 176.117 -0.013 0.000 1.012 49 I CA -0.505 60.784 61.300 -0.018 0.000 1.119 49 I CB 1.758 39.749 38.000 -0.016 0.000 1.261 49 I HN 0.488 nan 8.210 nan 0.000 0.448 50 T N 3.916 118.461 114.554 -0.014 0.000 2.865 50 T HA 0.398 4.748 4.350 0.000 0.000 0.294 50 T C -0.011 174.683 174.700 -0.011 0.000 1.119 50 T CA -0.476 61.617 62.100 -0.011 0.000 1.007 50 T CB 2.141 71.003 68.868 -0.011 0.000 1.225 50 T HN 0.714 nan 8.240 nan 0.000 0.515 51 K N 0.782 121.175 120.400 -0.011 0.000 2.483 51 K HA 0.204 4.524 4.320 0.000 0.000 0.206 51 K C -0.453 176.140 176.600 -0.011 0.000 1.086 51 K CA -0.252 56.029 56.287 -0.010 0.000 1.052 51 K CB 0.438 32.933 32.500 -0.009 0.000 0.904 51 K HN 0.486 nan 8.250 nan 0.000 0.557 52 D N 0.400 120.792 120.400 -0.014 0.000 2.352 52 D HA 0.107 4.747 4.640 0.000 0.000 0.245 52 D C 1.164 177.455 176.300 -0.016 0.000 1.224 52 D CA 0.148 54.138 54.000 -0.018 0.000 0.879 52 D CB 1.233 42.019 40.800 -0.023 0.000 1.057 52 D HN 0.319 nan 8.370 nan 0.000 0.491 53 G N 2.959 111.751 108.800 -0.013 0.000 2.574 53 G HA2 -0.300 3.660 3.960 0.000 0.000 0.220 53 G HA3 -0.300 3.660 3.960 0.000 0.000 0.220 53 G C 1.524 176.417 174.900 -0.011 0.000 1.173 53 G CA 0.963 46.057 45.100 -0.010 0.000 0.772 53 G HN 0.499 nan 8.290 nan 0.000 0.585 54 V N 0.561 120.465 119.914 -0.016 0.000 2.515 54 V HA -0.134 3.986 4.120 0.000 0.000 0.250 54 V C 2.939 179.023 176.094 -0.017 0.000 1.058 54 V CA 2.735 65.024 62.300 -0.019 0.000 1.064 54 V CB -0.392 31.414 31.823 -0.027 0.000 0.675 54 V HN 0.361 nan 8.190 nan 0.000 0.461 55 S N -0.387 115.303 115.700 -0.017 0.000 2.370 55 S HA -0.167 4.303 4.470 0.000 0.000 0.226 55 S C 1.814 176.410 174.600 -0.007 0.000 1.033 55 S CA 1.667 59.861 58.200 -0.010 0.000 1.011 55 S CB -0.184 63.010 63.200 -0.010 0.000 0.852 55 S HN 0.509 nan 8.310 nan 0.000 0.457 56 V N 1.950 121.859 119.914 -0.009 0.000 2.239 56 V HA -0.163 3.957 4.120 0.000 0.000 0.242 56 V C 2.633 178.723 176.094 -0.007 0.000 1.038 56 V CA 1.536 63.831 62.300 -0.009 0.000 1.002 56 V CB -1.418 30.399 31.823 -0.009 0.000 0.641 56 V HN 0.521 nan 8.190 nan 0.000 0.449 57 A N 0.525 123.340 122.820 -0.008 0.000 1.883 57 A HA -0.406 3.914 4.320 0.000 0.000 0.222 57 A C 2.231 179.811 177.584 -0.007 0.000 1.339 57 A CA 3.110 55.142 52.037 -0.007 0.000 0.692 57 A CB -0.977 18.017 19.000 -0.009 0.000 0.845 57 A HN 0.560 nan 8.150 nan 0.000 0.467 58 R N -0.830 119.666 120.500 -0.007 0.000 2.159 58 R HA -0.213 4.127 4.340 0.000 0.000 0.252 58 R C 1.849 178.151 176.300 0.003 0.000 1.144 58 R CA 1.670 57.768 56.100 -0.003 0.000 0.961 58 R CB -0.553 29.747 30.300 -0.001 0.000 0.877 58 R HN 0.594 nan 8.270 nan 0.000 0.444 59 E N 0.377 120.580 120.200 0.005 0.000 2.409 59 E HA -0.053 4.298 4.350 0.000 0.000 0.198 59 E C 0.392 176.991 176.600 -0.001 0.000 1.024 59 E CA 0.462 56.865 56.400 0.006 0.000 0.861 59 E CB 0.051 29.750 29.700 -0.002 0.000 0.788 59 E HN 0.264 nan 8.360 nan 0.000 0.521 60 I N 1.924 122.493 120.570 -0.003 0.000 2.379 60 I HA 0.156 4.326 4.170 0.000 0.000 0.290 60 I C 0.385 176.499 176.117 -0.005 0.000 1.063 60 I CA 0.018 61.315 61.300 -0.004 0.000 1.351 60 I CB 0.181 38.178 38.000 -0.004 0.000 1.410 60 I HN -0.092 nan 8.210 nan 0.000 0.505 61 E N 5.901 126.098 120.200 -0.005 0.000 2.256 61 E HA 0.522 4.872 4.350 0.000 0.000 0.268 61 E C -1.661 174.934 176.600 -0.008 0.000 0.877 61 E CA -0.735 55.660 56.400 -0.008 0.000 0.757 61 E CB 2.010 31.706 29.700 -0.008 0.000 1.183 61 E HN 0.250 nan 8.360 nan 0.000 0.418 62 L N 3.155 124.372 121.223 -0.010 0.000 2.334 62 L HA 0.292 4.632 4.340 0.000 0.000 0.272 62 L C 1.325 178.187 176.870 -0.013 0.000 1.020 62 L CA 0.144 54.980 54.840 -0.006 0.000 0.812 62 L CB 1.363 43.423 42.059 0.002 0.000 1.264 62 L HN 0.763 nan 8.230 nan 0.000 0.439 63 E N 0.116 120.312 120.200 -0.007 0.000 2.112 63 E HA -0.137 4.213 4.350 0.000 0.000 0.190 63 E C -0.258 176.333 176.600 -0.015 0.000 0.979 63 E CA 0.360 56.752 56.400 -0.012 0.000 0.814 63 E CB 0.317 30.014 29.700 -0.005 0.000 0.762 63 E HN 0.739 nan 8.360 nan 0.000 0.460 64 D N 0.583 120.985 120.400 0.003 0.000 2.358 64 D HA -0.036 4.604 4.640 0.000 0.000 0.258 64 D C 0.918 177.203 176.300 -0.025 0.000 1.223 64 D CA -0.029 53.982 54.000 0.018 0.000 0.886 64 D CB 0.731 41.570 40.800 0.066 0.000 1.120 64 D HN -0.134 nan 8.370 nan 0.000 0.482 65 K N 3.243 123.573 120.400 -0.116 0.000 2.113 65 K HA -0.178 4.142 4.320 0.000 0.000 0.208 65 K C 1.479 177.897 176.600 -0.304 0.000 1.047 65 K CA 1.321 57.447 56.287 -0.267 0.000 0.928 65 K CB -0.304 31.925 32.500 -0.453 0.000 0.716 65 K HN 0.533 nan 8.250 nan 0.000 0.446 66 F N 1.124 121.064 119.950 -0.016 0.000 2.147 66 F HA -0.002 4.525 4.527 0.000 0.000 0.291 66 F C 2.436 178.228 175.800 -0.014 0.000 1.093 66 F CA 0.782 58.771 58.000 -0.019 0.000 1.263 66 F CB -0.586 38.403 39.000 -0.018 0.000 1.036 66 F HN 0.064 nan 8.300 nan 0.000 0.481 67 E N 0.256 120.566 120.200 0.183 0.000 2.097 67 E HA -0.298 4.052 4.350 0.000 0.000 0.196 67 E C 1.897 178.530 176.600 0.055 0.000 1.000 67 E CA 1.542 58.001 56.400 0.098 0.000 0.804 67 E CB -0.354 29.389 29.700 0.072 0.000 0.740 67 E HN 0.297 nan 8.360 nan 0.000 0.454 68 N N 0.580 119.295 118.700 0.025 0.000 2.036 68 N HA -0.203 4.537 4.740 0.000 0.000 0.195 68 N C 1.772 177.281 175.510 -0.003 0.000 1.037 68 N CA 1.693 54.740 53.050 -0.004 0.000 0.855 68 N CB -0.081 38.385 38.487 -0.035 0.000 1.033 68 N HN 0.075 nan 8.380 nan 0.000 0.423 69 M N -0.530 119.067 119.600 -0.005 0.000 2.088 69 M HA -0.149 4.331 4.480 0.000 0.000 0.256 69 M C 2.256 178.569 176.300 0.022 0.000 1.071 69 M CA 2.002 57.305 55.300 0.004 0.000 1.097 69 M CB -0.962 31.652 32.600 0.022 0.000 1.315 69 M HN 0.392 nan 8.290 nan 0.000 0.406 70 G N -0.246 108.579 108.800 0.043 0.000 2.440 70 G HA2 -0.163 3.797 3.960 0.000 0.000 0.218 70 G HA3 -0.163 3.797 3.960 0.000 0.000 0.218 70 G C 1.620 176.532 174.900 0.020 0.000 1.154 70 G CA 1.155 46.276 45.100 0.034 0.000 0.767 70 G HN 0.574 nan 8.290 nan 0.000 0.552 71 A N -0.047 122.783 122.820 0.016 0.000 1.877 71 A HA -0.077 4.243 4.320 0.000 0.000 0.216 71 A C 2.352 179.937 177.584 0.001 0.000 1.186 71 A CA 1.906 53.947 52.037 0.008 0.000 0.620 71 A CB -0.396 18.607 19.000 0.006 0.000 0.822 71 A HN 0.307 nan 8.150 nan 0.000 0.443 72 Q N -0.815 118.984 119.800 -0.003 0.000 2.364 72 Q HA -0.086 4.254 4.340 0.000 0.000 0.209 72 Q C 1.992 177.987 176.000 -0.009 0.000 0.977 72 Q CA 1.198 56.995 55.803 -0.010 0.000 0.885 72 Q CB -0.351 28.377 28.738 -0.016 0.000 0.941 72 Q HN 0.794 nan 8.270 nan 0.000 0.464 73 M N -0.600 118.998 119.600 -0.002 0.000 2.142 73 M HA -0.104 4.376 4.480 0.000 0.000 0.256 73 M C 2.282 178.581 176.300 -0.002 0.000 1.098 73 M CA 1.034 56.333 55.300 -0.002 0.000 1.151 73 M CB -0.550 32.053 32.600 0.006 0.000 1.299 73 M HN 0.025 nan 8.290 nan 0.000 0.431 74 V N -0.025 119.892 119.914 0.004 0.000 2.363 74 V HA -0.339 3.781 4.120 0.000 0.000 0.254 74 V C 2.181 178.274 176.094 -0.001 0.000 1.074 74 V CA 2.375 64.679 62.300 0.006 0.000 1.069 74 V CB -1.527 30.302 31.823 0.010 0.000 0.659 74 V HN 0.541 nan 8.190 nan 0.000 0.455 75 K N 0.626 121.023 120.400 -0.006 0.000 2.189 75 K HA -0.333 3.987 4.320 0.000 0.000 0.207 75 K C 2.275 178.861 176.600 -0.023 0.000 1.046 75 K CA 2.338 58.618 56.287 -0.012 0.000 0.928 75 K CB -0.265 32.227 32.500 -0.014 0.000 0.720 75 K HN 0.742 nan 8.250 nan 0.000 0.458 76 E N 0.205 120.387 120.200 -0.029 0.000 2.208 76 E HA -0.130 4.220 4.350 0.000 0.000 0.193 76 E C 1.876 178.435 176.600 -0.069 0.000 0.988 76 E CA 0.847 57.215 56.400 -0.054 0.000 0.828 76 E CB 0.121 29.788 29.700 -0.055 0.000 0.763 76 E HN 0.329 nan 8.360 nan 0.000 0.478 77 V N 0.039 119.936 119.914 -0.029 0.000 2.307 77 V HA -0.148 3.972 4.120 0.000 0.000 0.245 77 V C 2.243 178.335 176.094 -0.003 0.000 1.045 77 V CA 1.984 64.283 62.300 -0.000 0.000 1.024 77 V CB -0.602 31.250 31.823 0.048 0.000 0.651 77 V HN 0.292 nan 8.190 nan 0.000 0.449 78 A N -0.098 122.721 122.820 -0.002 0.000 1.986 78 A HA -0.224 4.096 4.320 0.000 0.000 0.220 78 A C 2.567 180.137 177.584 -0.023 0.000 1.171 78 A CA 2.675 54.711 52.037 -0.001 0.000 0.640 78 A CB -1.120 17.877 19.000 -0.005 0.000 0.811 78 A HN 0.761 nan 8.150 nan 0.000 0.451 79 S N -0.910 114.760 115.700 -0.050 0.000 2.325 79 S HA -0.154 4.316 4.470 0.000 0.000 0.213 79 S C 2.211 176.740 174.600 -0.118 0.000 1.031 79 S CA 1.537 59.693 58.200 -0.073 0.000 0.984 79 S CB -0.342 62.811 63.200 -0.077 0.000 0.939 79 S HN 0.382 nan 8.310 nan 0.000 0.438 80 K N 1.549 121.817 120.400 -0.219 0.000 2.089 80 K HA -0.080 4.240 4.320 0.000 0.000 0.210 80 K C 2.205 178.602 176.600 -0.338 0.000 1.048 80 K CA 1.658 57.682 56.287 -0.439 0.000 0.926 80 K CB -1.261 30.724 32.500 -0.859 0.000 0.714 80 K HN 0.452 nan 8.250 nan 0.000 0.448 81 A N 1.173 123.935 122.820 -0.097 0.000 1.948 81 A HA -0.229 4.091 4.320 0.000 0.000 0.220 81 A C 2.109 179.754 177.584 0.103 0.000 1.177 81 A CA 2.081 54.241 52.037 0.205 0.000 0.636 81 A CB -0.704 18.395 19.000 0.165 0.000 0.815 81 A HN 0.608 nan 8.150 nan 0.000 0.449 82 N N -0.830 117.876 118.700 0.010 0.000 2.216 82 N HA -0.146 4.594 4.740 0.000 0.000 0.183 82 N C 0.885 176.392 175.510 -0.006 0.000 1.017 82 N CA 1.133 54.174 53.050 -0.015 0.000 0.861 82 N CB -0.109 38.352 38.487 -0.044 0.000 0.986 82 N HN 0.431 nan 8.380 nan 0.000 0.428 83 D N 0.766 121.156 120.400 -0.017 0.000 2.178 83 D HA -0.090 4.550 4.640 0.000 0.000 0.202 83 D C 1.786 178.122 176.300 0.059 0.000 0.974 83 D CA 0.633 54.633 54.000 0.000 0.000 0.841 83 D CB -0.104 40.670 40.800 -0.044 0.000 0.953 83 D HN 0.359 nan 8.370 nan 0.000 0.478 84 A N 1.069 123.957 122.820 0.113 0.000 1.832 84 A HA 0.142 4.462 4.320 0.000 0.000 0.214 84 A C 1.893 179.560 177.584 0.138 0.000 1.200 84 A CA 2.107 54.262 52.037 0.195 0.000 0.610 84 A CB -0.144 19.103 19.000 0.411 0.000 0.842 84 A HN 0.241 nan 8.150 nan 0.000 0.444 85 A N -2.425 120.468 122.820 0.122 0.000 2.569 85 A HA 0.492 4.812 4.320 0.000 0.000 0.284 85 A C 1.207 178.839 177.584 0.081 0.000 0.948 85 A CA 0.842 52.945 52.037 0.110 0.000 1.007 85 A CB -0.718 18.334 19.000 0.088 0.000 1.232 85 A HN 1.991 nan 8.150 nan 0.000 0.530 86 G N 0.210 109.015 108.800 0.009 0.000 2.422 86 G HA2 -0.099 3.861 3.960 0.000 0.000 0.301 86 G HA3 -0.099 3.861 3.960 0.000 0.000 0.301 86 G C -0.161 174.660 174.900 -0.131 0.000 0.981 86 G CA 1.091 46.086 45.100 -0.174 0.000 0.994 86 G HN 0.893 nan 8.290 nan 0.000 0.514 87 D N -2.697 117.681 120.400 -0.038 0.000 2.926 87 D HA 0.493 5.133 4.640 0.000 0.000 0.272 87 D C 0.923 177.229 176.300 0.010 0.000 1.172 87 D CA 1.203 55.192 54.000 -0.019 0.000 0.731 87 D CB 0.160 40.959 40.800 -0.003 0.000 1.282 87 D HN 1.346 nan 8.370 nan 0.000 0.430 88 G N 0.240 109.044 108.800 0.008 0.000 2.205 88 G HA2 -0.355 3.605 3.960 0.000 0.000 0.261 88 G HA3 -0.355 3.605 3.960 0.000 0.000 0.261 88 G C 1.145 176.059 174.900 0.023 0.000 0.980 88 G CA 1.793 46.903 45.100 0.017 0.000 0.632 88 G HN 1.111 nan 8.290 nan 0.000 0.533 89 T N -0.999 113.565 114.554 0.017 0.000 2.565 89 T HA -0.263 4.087 4.350 0.000 0.000 0.265 89 T C 2.246 176.955 174.700 0.015 0.000 1.082 89 T CA 2.973 65.083 62.100 0.017 0.000 1.173 89 T CB -1.361 67.506 68.868 -0.002 0.000 0.864 89 T HN 0.598 nan 8.240 nan 0.000 0.425 90 T N 2.012 116.570 114.554 0.006 0.000 2.580 90 T HA -0.177 4.173 4.350 0.000 0.000 0.265 90 T C 2.298 177.005 174.700 0.011 0.000 1.063 90 T CA 2.199 64.303 62.100 0.006 0.000 1.170 90 T CB -1.427 67.442 68.868 0.002 0.000 0.863 90 T HN 0.598 nan 8.240 nan 0.000 0.418 91 T N 2.328 116.889 114.554 0.011 0.000 2.620 91 T HA -0.224 4.126 4.350 0.000 0.000 0.267 91 T C 2.342 177.053 174.700 0.019 0.000 1.044 91 T CA 1.637 63.745 62.100 0.013 0.000 1.161 91 T CB -0.922 67.953 68.868 0.012 0.000 0.862 91 T HN 0.504 nan 8.240 nan 0.000 0.438 92 A N 1.472 124.310 122.820 0.029 0.000 1.869 92 A HA -0.234 4.086 4.320 0.000 0.000 0.218 92 A C 2.596 180.201 177.584 0.036 0.000 1.203 92 A CA 2.684 54.747 52.037 0.042 0.000 0.638 92 A CB -1.618 17.424 19.000 0.070 0.000 0.831 92 A HN 0.514 nan 8.150 nan 0.000 0.450 93 T N -0.118 114.453 114.554 0.030 0.000 2.624 93 T HA -0.215 4.135 4.350 0.000 0.000 0.268 93 T C 1.857 176.568 174.700 0.018 0.000 1.041 93 T CA 1.914 64.027 62.100 0.022 0.000 1.159 93 T CB -0.801 68.075 68.868 0.014 0.000 0.863 93 T HN 0.195 nan 8.240 nan 0.000 0.434 94 V N 1.609 121.532 119.914 0.015 0.000 2.250 94 V HA -0.244 3.876 4.120 0.000 0.000 0.250 94 V C 2.529 178.632 176.094 0.014 0.000 1.060 94 V CA 1.895 64.203 62.300 0.012 0.000 1.030 94 V CB -0.856 30.973 31.823 0.010 0.000 0.643 94 V HN 0.460 nan 8.190 nan 0.000 0.445 95 L N -0.292 120.941 121.223 0.017 0.000 2.013 95 L HA -0.238 4.102 4.340 0.000 0.000 0.212 95 L C 2.754 179.635 176.870 0.019 0.000 1.073 95 L CA 1.773 56.623 54.840 0.017 0.000 0.753 95 L CB -0.945 41.125 42.059 0.019 0.000 0.890 95 L HN 0.406 nan 8.230 nan 0.000 0.432 96 A N 0.124 122.958 122.820 0.023 0.000 1.841 96 A HA -0.349 3.971 4.320 0.000 0.000 0.216 96 A C 2.167 179.761 177.584 0.018 0.000 1.199 96 A CA 2.187 54.238 52.037 0.023 0.000 0.621 96 A CB -0.897 18.118 19.000 0.026 0.000 0.835 96 A HN 0.490 nan 8.150 nan 0.000 0.445 97 Q N 0.201 120.011 119.800 0.016 0.000 2.103 97 Q HA -0.238 4.102 4.340 0.000 0.000 0.213 97 Q C 1.921 177.927 176.000 0.011 0.000 1.008 97 Q CA 3.382 59.192 55.803 0.012 0.000 0.879 97 Q CB -0.922 27.822 28.738 0.010 0.000 0.946 97 Q HN 0.627 nan 8.270 nan 0.000 0.413 98 A N 0.399 123.226 122.820 0.011 0.000 1.841 98 A HA -0.185 4.135 4.320 0.000 0.000 0.216 98 A C 2.294 179.884 177.584 0.010 0.000 1.199 98 A CA 1.941 53.983 52.037 0.010 0.000 0.621 98 A CB -1.054 17.952 19.000 0.010 0.000 0.835 98 A HN 0.541 nan 8.150 nan 0.000 0.445 99 I N -0.174 120.403 120.570 0.012 0.000 2.118 99 I HA -0.321 3.849 4.170 0.000 0.000 0.241 99 I C 2.413 178.538 176.117 0.013 0.000 1.070 99 I CA 1.730 63.038 61.300 0.013 0.000 1.327 99 I CB -0.493 37.516 38.000 0.016 0.000 1.034 99 I HN 0.361 nan 8.210 nan 0.000 0.405 100 I N 0.281 120.859 120.570 0.014 0.000 2.127 100 I HA -0.314 3.856 4.170 0.000 0.000 0.241 100 I C 2.613 178.736 176.117 0.011 0.000 1.075 100 I CA 1.804 63.111 61.300 0.013 0.000 1.334 100 I CB -0.910 37.099 38.000 0.014 0.000 1.040 100 I HN 0.282 nan 8.210 nan 0.000 0.405 101 T N 0.494 115.054 114.554 0.010 0.000 2.565 101 T HA -0.237 4.113 4.350 0.000 0.000 0.265 101 T C 1.826 176.530 174.700 0.007 0.000 1.082 101 T CA 1.730 63.835 62.100 0.008 0.000 1.173 101 T CB -0.342 68.530 68.868 0.007 0.000 0.864 101 T HN 0.307 nan 8.240 nan 0.000 0.425 102 E N 0.693 120.897 120.200 0.007 0.000 2.038 102 E HA -0.089 4.261 4.350 0.000 0.000 0.195 102 E C 2.551 179.156 176.600 0.007 0.000 1.000 102 E CA 1.432 57.836 56.400 0.007 0.000 0.803 102 E CB -1.212 28.492 29.700 0.007 0.000 0.750 102 E HN 0.570 nan 8.360 nan 0.000 0.448 103 G N 1.939 110.744 108.800 0.009 0.000 2.631 103 G HA2 -0.295 3.665 3.960 0.000 0.000 0.219 103 G HA3 -0.295 3.665 3.960 0.000 0.000 0.219 103 G C 1.761 176.666 174.900 0.008 0.000 1.214 103 G CA 1.369 46.474 45.100 0.009 0.000 0.785 103 G HN 0.228 nan 8.290 nan 0.000 0.596 104 L N 0.302 121.530 121.223 0.008 0.000 2.043 104 L HA -0.178 4.162 4.340 0.000 0.000 0.212 104 L C 2.871 179.744 176.870 0.006 0.000 1.075 104 L CA 1.922 56.766 54.840 0.007 0.000 0.752 104 L CB -0.483 41.580 42.059 0.007 0.000 0.891 104 L HN 0.296 nan 8.230 nan 0.000 0.432 105 K N 0.307 120.710 120.400 0.005 0.000 2.063 105 K HA -0.213 4.107 4.320 0.000 0.000 0.208 105 K C 2.036 178.639 176.600 0.004 0.000 1.048 105 K CA 1.562 57.851 56.287 0.004 0.000 0.928 105 K CB -0.081 32.422 32.500 0.004 0.000 0.713 105 K HN 0.316 nan 8.250 nan 0.000 0.442 106 A N 0.191 123.014 122.820 0.005 0.000 2.067 106 A HA -0.013 4.307 4.320 0.000 0.000 0.217 106 A C 2.022 179.609 177.584 0.005 0.000 1.156 106 A CA 0.875 52.915 52.037 0.005 0.000 0.683 106 A CB -0.056 18.947 19.000 0.006 0.000 0.808 106 A HN 0.163 nan 8.150 nan 0.000 0.455 107 V N -0.404 119.514 119.914 0.006 0.000 2.407 107 V HA -0.129 3.991 4.120 0.000 0.000 0.245 107 V C 2.972 179.069 176.094 0.005 0.000 1.041 107 V CA 1.563 63.868 62.300 0.007 0.000 1.040 107 V CB -1.038 30.790 31.823 0.009 0.000 0.671 107 V HN 0.545 nan 8.190 nan 0.000 0.455 108 A N 0.336 123.159 122.820 0.004 0.000 1.972 108 A HA -0.085 4.235 4.320 0.000 0.000 0.219 108 A C 2.326 179.911 177.584 0.002 0.000 1.169 108 A CA 1.818 53.856 52.037 0.003 0.000 0.635 108 A CB -0.627 18.374 19.000 0.002 0.000 0.810 108 A HN 0.570 nan 8.150 nan 0.000 0.446 109 A N -1.681 121.140 122.820 0.002 0.000 2.121 109 A HA 0.344 4.664 4.320 0.000 0.000 0.218 109 A C 1.795 179.380 177.584 0.002 0.000 1.154 109 A CA 1.482 53.520 52.037 0.002 0.000 0.679 109 A CB -0.865 18.136 19.000 0.002 0.000 0.795 109 A HN 1.949 nan 8.150 nan 0.000 0.458 110 G N -2.055 106.747 108.800 0.003 0.000 2.145 110 G HA2 -0.171 3.789 3.960 0.000 0.000 0.176 110 G HA3 -0.171 3.789 3.960 0.000 0.000 0.176 110 G C -0.036 174.867 174.900 0.003 0.000 1.013 110 G CA 0.147 45.248 45.100 0.002 0.000 0.689 110 G HN 0.360 nan 8.290 nan 0.000 0.506 111 M N 0.020 119.623 119.600 0.005 0.000 2.528 111 M HA 0.382 4.862 4.480 0.000 0.000 0.318 111 M C 0.535 176.839 176.300 0.007 0.000 1.195 111 M CA -0.943 54.360 55.300 0.005 0.000 1.000 111 M CB 1.075 33.679 32.600 0.005 0.000 1.615 111 M HN 0.168 nan 8.290 nan 0.000 0.469 112 N N 1.866 120.570 118.700 0.007 0.000 2.431 112 N HA 0.135 4.875 4.740 0.000 0.000 0.265 112 N C -2.234 173.282 175.510 0.010 0.000 1.184 112 N CA -1.237 51.819 53.050 0.009 0.000 0.943 112 N CB 0.851 39.343 38.487 0.008 0.000 1.080 112 N HN 0.211 nan 8.380 nan 0.000 0.477 113 P HA -0.154 nan 4.420 nan 0.000 0.216 113 P C 1.269 178.576 177.300 0.012 0.000 1.150 113 P CA 0.977 64.085 63.100 0.012 0.000 0.837 113 P CB 0.097 31.806 31.700 0.014 0.000 0.786 114 M N -0.437 119.171 119.600 0.013 0.000 2.213 114 M HA -0.148 4.332 4.480 0.000 0.000 0.263 114 M C 1.174 177.480 176.300 0.011 0.000 1.062 114 M CA 1.785 57.093 55.300 0.013 0.000 1.105 114 M CB -1.028 31.579 32.600 0.013 0.000 1.385 114 M HN -0.194 nan 8.290 nan 0.000 0.417 115 D N -0.615 119.791 120.400 0.010 0.000 2.162 115 D HA -0.047 4.593 4.640 0.000 0.000 0.203 115 D C 2.089 178.395 176.300 0.009 0.000 0.967 115 D CA 1.043 55.048 54.000 0.009 0.000 0.840 115 D CB -0.214 40.591 40.800 0.008 0.000 0.972 115 D HN 0.373 nan 8.370 nan 0.000 0.482 116 L N 0.960 122.188 121.223 0.009 0.000 2.012 116 L HA -0.212 4.128 4.340 0.000 0.000 0.210 116 L C 2.564 179.440 176.870 0.010 0.000 1.073 116 L CA 1.262 56.108 54.840 0.009 0.000 0.748 116 L CB -0.396 41.669 42.059 0.010 0.000 0.891 116 L HN -0.002 nan 8.230 nan 0.000 0.431 117 K N 0.365 120.772 120.400 0.011 0.000 1.991 117 K HA -0.217 4.103 4.320 0.000 0.000 0.212 117 K C 2.309 178.916 176.600 0.012 0.000 1.049 117 K CA 1.565 57.860 56.287 0.013 0.000 0.932 117 K CB -0.038 32.471 32.500 0.014 0.000 0.717 117 K HN 0.188 nan 8.250 nan 0.000 0.441 118 R N -0.297 120.210 120.500 0.011 0.000 2.080 118 R HA -0.128 4.212 4.340 0.000 0.000 0.236 118 R C 2.560 178.865 176.300 0.008 0.000 1.137 118 R CA 1.484 57.590 56.100 0.010 0.000 0.943 118 R CB -1.001 29.305 30.300 0.009 0.000 0.846 118 R HN 0.445 nan 8.270 nan 0.000 0.431 119 G N 1.908 110.713 108.800 0.008 0.000 2.556 119 G HA2 -0.294 3.666 3.960 0.000 0.000 0.220 119 G HA3 -0.294 3.666 3.960 0.000 0.000 0.220 119 G C 1.498 176.402 174.900 0.007 0.000 1.156 119 G CA 1.296 46.400 45.100 0.007 0.000 0.766 119 G HN 0.208 nan 8.290 nan 0.000 0.583 120 I N 0.743 121.318 120.570 0.008 0.000 2.090 120 I HA -0.154 4.016 4.170 0.000 0.000 0.236 120 I C 2.490 178.612 176.117 0.008 0.000 1.064 120 I CA 1.494 62.799 61.300 0.009 0.000 1.324 120 I CB -0.471 37.536 38.000 0.011 0.000 1.044 120 I HN 0.100 nan 8.210 nan 0.000 0.399 121 D N 1.146 121.551 120.400 0.009 0.000 2.154 121 D HA -0.285 4.355 4.640 0.000 0.000 0.190 121 D C 2.008 178.311 176.300 0.005 0.000 1.003 121 D CA 1.795 55.800 54.000 0.008 0.000 0.849 121 D CB -0.319 40.487 40.800 0.010 0.000 0.942 121 D HN 0.351 nan 8.370 nan 0.000 0.446 122 K N 0.909 121.312 120.400 0.005 0.000 1.978 122 K HA -0.172 4.148 4.320 0.000 0.000 0.214 122 K C 2.223 178.825 176.600 0.002 0.000 1.049 122 K CA 1.653 57.942 56.287 0.004 0.000 0.939 122 K CB -0.267 32.236 32.500 0.004 0.000 0.721 122 K HN 0.019 nan 8.250 nan 0.000 0.441 123 A N 0.672 123.494 122.820 0.003 0.000 1.954 123 A HA -0.226 4.094 4.320 0.000 0.000 0.222 123 A C 2.286 179.870 177.584 0.000 0.000 1.199 123 A CA 2.337 54.376 52.037 0.003 0.000 0.657 123 A CB -0.984 18.019 19.000 0.004 0.000 0.823 123 A HN 0.265 nan 8.150 nan 0.000 0.463 124 V N -0.878 119.036 119.914 -0.001 0.000 2.283 124 V HA -0.199 3.921 4.120 0.000 0.000 0.243 124 V C 2.703 178.791 176.094 -0.009 0.000 1.039 124 V CA 2.389 64.685 62.300 -0.006 0.000 1.016 124 V CB -1.246 30.573 31.823 -0.006 0.000 0.650 124 V HN 0.632 nan 8.190 nan 0.000 0.449 125 T N 0.631 115.181 114.554 -0.007 0.000 2.721 125 T HA -0.270 4.080 4.350 0.000 0.000 0.268 125 T C 1.981 176.677 174.700 -0.007 0.000 1.038 125 T CA 1.808 63.903 62.100 -0.008 0.000 1.145 125 T CB -0.457 68.409 68.868 -0.003 0.000 0.858 125 T HN 0.582 nan 8.240 nan 0.000 0.459 126 A N 1.542 124.359 122.820 -0.004 0.000 1.841 126 A HA 0.204 4.524 4.320 0.000 0.000 0.214 126 A C 2.725 180.307 177.584 -0.004 0.000 1.195 126 A CA 1.817 53.853 52.037 -0.003 0.000 0.611 126 A CB -1.314 17.686 19.000 -0.000 0.000 0.835 126 A HN 0.513 nan 8.150 nan 0.000 0.443 127 A N -0.568 122.249 122.820 -0.005 0.000 1.986 127 A HA -0.051 4.269 4.320 0.000 0.000 0.220 127 A C 2.218 179.796 177.584 -0.010 0.000 1.171 127 A CA 2.000 54.034 52.037 -0.006 0.000 0.640 127 A CB -0.947 18.050 19.000 -0.006 0.000 0.811 127 A HN 0.417 nan 8.150 nan 0.000 0.451 128 V N 0.074 119.978 119.914 -0.016 0.000 2.270 128 V HA -0.207 3.913 4.120 0.000 0.000 0.245 128 V C 2.557 178.642 176.094 -0.015 0.000 1.043 128 V CA 2.034 64.322 62.300 -0.021 0.000 1.014 128 V CB -0.771 31.035 31.823 -0.029 0.000 0.645 128 V HN 0.510 nan 8.190 nan 0.000 0.447 129 E N -0.031 120.163 120.200 -0.010 0.000 2.070 129 E HA -0.233 4.117 4.350 0.000 0.000 0.197 129 E C 2.243 178.840 176.600 -0.004 0.000 1.004 129 E CA 1.208 57.604 56.400 -0.007 0.000 0.805 129 E CB -0.448 29.249 29.700 -0.004 0.000 0.744 129 E HN 0.565 nan 8.360 nan 0.000 0.451 130 E N 0.710 120.908 120.200 -0.003 0.000 2.086 130 E HA -0.202 4.148 4.350 0.000 0.000 0.205 130 E C 2.402 179.002 176.600 -0.000 0.000 1.027 130 E CA 0.917 57.317 56.400 -0.000 0.000 0.830 130 E CB -0.473 29.228 29.700 0.001 0.000 0.751 130 E HN 0.322 nan 8.360 nan 0.000 0.456 131 L N 0.452 121.672 121.223 -0.004 0.000 1.994 131 L HA -0.186 4.154 4.340 0.000 0.000 0.208 131 L C 2.475 179.343 176.870 -0.003 0.000 1.071 131 L CA 1.401 56.238 54.840 -0.004 0.000 0.745 131 L CB -0.616 41.437 42.059 -0.010 0.000 0.892 131 L HN 0.075 nan 8.230 nan 0.000 0.431 132 K N 0.341 120.738 120.400 -0.006 0.000 2.293 132 K HA -0.212 4.108 4.320 0.000 0.000 0.204 132 K C 2.139 178.739 176.600 -0.001 0.000 1.045 132 K CA 1.363 57.647 56.287 -0.004 0.000 0.933 132 K CB -0.300 32.196 32.500 -0.006 0.000 0.736 132 K HN 0.368 nan 8.250 nan 0.000 0.463 133 A N 0.878 123.698 122.820 0.001 0.000 1.854 133 A HA -0.095 4.225 4.320 0.000 0.000 0.214 133 A C 1.921 179.508 177.584 0.005 0.000 1.192 133 A CA 1.099 53.138 52.037 0.003 0.000 0.611 133 A CB -0.292 18.710 19.000 0.004 0.000 0.832 133 A HN 0.094 nan 8.150 nan 0.000 0.442 134 L N 0.257 121.483 121.223 0.006 0.000 2.291 134 L HA 0.068 4.408 4.340 0.000 0.000 0.214 134 L C 1.613 178.488 176.870 0.007 0.000 1.120 134 L CA 0.826 55.671 54.840 0.009 0.000 0.799 134 L CB -0.917 41.149 42.059 0.011 0.000 0.925 134 L HN 0.282 nan 8.230 nan 0.000 0.446 135 S N 0.138 115.841 115.700 0.005 0.000 2.552 135 S HA 0.325 4.795 4.470 0.000 0.000 0.289 135 S C -0.244 174.359 174.600 0.005 0.000 1.304 135 S CA -0.418 57.784 58.200 0.004 0.000 1.063 135 S CB 0.196 63.397 63.200 0.001 0.000 0.848 135 S HN 0.132 nan 8.310 nan 0.000 0.499 136 V N 3.069 122.987 119.914 0.006 0.000 2.841 136 V HA 0.681 4.801 4.120 0.000 0.000 0.310 136 V C -2.982 173.116 176.094 0.006 0.000 1.090 136 V CA -2.819 59.485 62.300 0.006 0.000 0.930 136 V CB 1.264 33.092 31.823 0.008 0.000 1.014 136 V HN 0.652 nan 8.190 nan 0.000 0.425 137 P HA 0.115 nan 4.420 nan 0.000 0.260 137 P C -0.341 176.962 177.300 0.005 0.000 1.185 137 P CA 0.234 63.337 63.100 0.005 0.000 0.763 137 P CB 0.117 31.819 31.700 0.005 0.000 0.776 138 C N 4.452 123.756 119.300 0.006 0.000 2.225 138 C HA 0.424 4.884 4.460 0.000 0.000 0.328 138 C C 1.490 176.482 174.990 0.005 0.000 1.187 138 C CA 0.585 59.606 59.018 0.006 0.000 1.665 138 C CB -1.509 26.235 27.740 0.006 0.000 2.253 138 C HN 0.724 nan 8.230 nan 0.000 0.497 139 S N 2.618 118.320 115.700 0.004 0.000 2.930 139 S HA 0.159 4.629 4.470 0.000 0.000 0.253 139 S C -0.011 174.590 174.600 0.003 0.000 1.083 139 S CA 0.218 58.420 58.200 0.003 0.000 0.836 139 S CB -0.633 62.569 63.200 0.003 0.000 0.814 139 S HN 0.834 nan 8.310 nan 0.000 0.467 140 D N 2.192 122.594 120.400 0.003 0.000 2.400 140 D HA 0.357 4.997 4.640 0.000 0.000 0.238 140 D C 0.871 177.172 176.300 0.002 0.000 1.157 140 D CA 0.058 54.060 54.000 0.002 0.000 0.889 140 D CB 0.615 41.416 40.800 0.002 0.000 1.199 140 D HN 0.039 nan 8.370 nan 0.000 0.436 141 S N 0.561 116.262 115.700 0.001 0.000 2.382 141 S HA -0.217 4.253 4.470 0.000 0.000 0.228 141 S C 1.583 176.183 174.600 0.001 0.000 1.027 141 S CA 1.141 59.342 58.200 0.001 0.000 0.991 141 S CB -0.373 62.827 63.200 0.000 0.000 0.823 141 S HN 0.628 nan 8.310 nan 0.000 0.469 142 K N 1.575 121.976 120.400 0.001 0.000 2.000 142 K HA -0.209 4.111 4.320 0.000 0.000 0.218 142 K C 2.280 178.880 176.600 0.001 0.000 1.053 142 K CA 1.586 57.874 56.287 0.001 0.000 0.946 142 K CB -0.528 31.973 32.500 0.001 0.000 0.723 142 K HN 0.283 nan 8.250 nan 0.000 0.446 143 A N 1.391 124.212 122.820 0.002 0.000 1.917 143 A HA -0.205 4.115 4.320 0.000 0.000 0.219 143 A C 2.184 179.770 177.584 0.004 0.000 1.182 143 A CA 1.971 54.010 52.037 0.003 0.000 0.633 143 A CB -0.755 18.247 19.000 0.004 0.000 0.819 143 A HN 0.455 nan 8.150 nan 0.000 0.448 144 I N -0.387 120.185 120.570 0.004 0.000 2.091 144 I HA -0.348 3.822 4.170 0.000 0.000 0.239 144 I C 3.007 179.127 176.117 0.005 0.000 1.061 144 I CA 1.346 62.649 61.300 0.005 0.000 1.317 144 I CB -0.540 37.463 38.000 0.004 0.000 1.031 144 I HN 0.390 nan 8.210 nan 0.000 0.401 145 A N 0.004 122.825 122.820 0.003 0.000 1.986 145 A HA -0.284 4.036 4.320 0.000 0.000 0.220 145 A C 2.197 179.783 177.584 0.002 0.000 1.171 145 A CA 1.777 53.815 52.037 0.003 0.000 0.640 145 A CB -0.631 18.370 19.000 0.001 0.000 0.811 145 A HN 0.546 nan 8.150 nan 0.000 0.451 146 Q N -0.608 119.193 119.800 0.001 0.000 2.123 146 Q HA -0.092 4.248 4.340 0.000 0.000 0.199 146 Q C 2.240 178.241 176.000 0.001 0.000 0.966 146 Q CA 1.773 57.576 55.803 -0.000 0.000 0.845 146 Q CB -0.421 28.316 28.738 -0.001 0.000 0.907 146 Q HN 0.774 nan 8.270 nan 0.000 0.439 147 V N -2.410 117.507 119.914 0.005 0.000 2.453 147 V HA -0.001 4.119 4.120 0.000 0.000 0.247 147 V C 1.963 178.064 176.094 0.011 0.000 1.048 147 V CA 1.872 64.176 62.300 0.008 0.000 1.049 147 V CB -1.384 30.446 31.823 0.012 0.000 0.672 147 V HN 0.298 nan 8.190 nan 0.000 0.457 148 G N 0.541 109.348 108.800 0.012 0.000 2.545 148 G HA2 -0.273 3.687 3.960 0.000 0.000 0.217 148 G HA3 -0.273 3.687 3.960 0.000 0.000 0.217 148 G C 1.585 176.491 174.900 0.011 0.000 1.218 148 G CA 1.920 47.029 45.100 0.015 0.000 0.787 148 G HN 0.482 nan 8.290 nan 0.000 0.571 149 T N 1.029 115.586 114.554 0.005 0.000 2.653 149 T HA -0.216 4.134 4.350 0.000 0.000 0.268 149 T C 2.307 177.006 174.700 -0.001 0.000 1.035 149 T CA 1.478 63.579 62.100 0.001 0.000 1.154 149 T CB -0.229 68.637 68.868 -0.003 0.000 0.862 149 T HN 0.172 nan 8.240 nan 0.000 0.441 150 I N 0.581 121.150 120.570 -0.002 0.000 2.315 150 I HA -0.104 4.066 4.170 0.000 0.000 0.248 150 I C 2.571 178.688 176.117 -0.001 0.000 1.117 150 I CA 1.120 62.416 61.300 -0.005 0.000 1.404 150 I CB -0.380 37.616 38.000 -0.006 0.000 1.071 150 I HN 0.134 nan 8.210 nan 0.000 0.419 151 S N 0.402 116.104 115.700 0.005 0.000 2.368 151 S HA 0.040 4.510 4.470 0.000 0.000 0.224 151 S C 1.658 176.261 174.600 0.006 0.000 1.029 151 S CA 0.709 58.914 58.200 0.008 0.000 0.988 151 S CB -0.446 62.765 63.200 0.019 0.000 0.838 151 S HN 0.471 nan 8.310 nan 0.000 0.462 152 A N 1.745 124.569 122.820 0.007 0.000 3.118 152 A HA 0.351 4.671 4.320 0.000 0.000 0.256 152 A C 0.485 178.069 177.584 -0.001 0.000 1.667 152 A CA -0.188 51.852 52.037 0.005 0.000 1.338 152 A CB -1.663 17.342 19.000 0.008 0.000 1.127 152 A HN 0.762 nan 8.150 nan 0.000 0.634 153 N N 0.955 119.653 118.700 -0.003 0.000 2.712 153 N HA -0.251 4.489 4.740 0.000 0.000 0.263 153 N C -0.066 175.438 175.510 -0.009 0.000 0.954 153 N CA 0.551 53.597 53.050 -0.007 0.000 0.812 153 N CB -0.612 37.870 38.487 -0.007 0.000 0.912 153 N HN 0.628 nan 8.380 nan 0.000 0.551 154 S N -0.585 115.109 115.700 -0.010 0.000 3.867 154 S HA -0.190 4.280 4.470 0.000 0.000 0.334 154 S C -0.666 173.928 174.600 -0.010 0.000 1.069 154 S CA 0.775 58.967 58.200 -0.012 0.000 0.977 154 S CB -0.800 62.389 63.200 -0.018 0.000 0.889 154 S HN 0.693 nan 8.310 nan 0.000 0.484 155 D N 0.768 121.164 120.400 -0.006 0.000 2.392 155 D HA 0.302 4.942 4.640 0.000 0.000 0.228 155 D C 1.022 177.321 176.300 -0.003 0.000 1.074 155 D CA -0.480 53.518 54.000 -0.004 0.000 0.838 155 D CB 0.803 41.602 40.800 -0.002 0.000 1.067 155 D HN 0.445 nan 8.370 nan 0.000 0.511 156 E N 1.258 121.455 120.200 -0.004 0.000 2.106 156 E HA -0.111 4.239 4.350 0.000 0.000 0.192 156 E C 1.530 178.129 176.600 -0.002 0.000 0.984 156 E CA 1.021 57.418 56.400 -0.004 0.000 0.806 156 E CB 0.221 29.918 29.700 -0.006 0.000 0.750 156 E HN 0.461 nan 8.360 nan 0.000 0.458 157 T N 1.014 115.568 114.554 -0.001 0.000 2.778 157 T HA -0.159 4.191 4.350 0.000 0.000 0.269 157 T C 2.025 176.726 174.700 0.002 0.000 1.050 157 T CA 1.171 63.271 62.100 -0.000 0.000 1.137 157 T CB -0.189 68.678 68.868 -0.000 0.000 0.860 157 T HN -0.012 nan 8.240 nan 0.000 0.468 158 V N 1.350 121.266 119.914 0.003 0.000 2.231 158 V HA -0.020 4.100 4.120 0.000 0.000 0.240 158 V C 2.936 179.034 176.094 0.006 0.000 1.039 158 V CA 1.922 64.226 62.300 0.006 0.000 0.998 158 V CB -1.547 30.281 31.823 0.008 0.000 0.639 158 V HN 0.521 nan 8.190 nan 0.000 0.451 159 G N 0.408 109.211 108.800 0.005 0.000 2.505 159 G HA2 -0.418 3.542 3.960 0.000 0.000 0.220 159 G HA3 -0.418 3.542 3.960 0.000 0.000 0.220 159 G C 1.554 176.456 174.900 0.003 0.000 1.145 159 G CA 1.696 46.799 45.100 0.005 0.000 0.761 159 G HN 0.488 nan 8.290 nan 0.000 0.571 160 K N 0.286 120.687 120.400 0.002 0.000 2.001 160 K HA -0.088 4.232 4.320 0.000 0.000 0.214 160 K C 2.319 178.920 176.600 0.001 0.000 1.050 160 K CA 1.395 57.682 56.287 0.001 0.000 0.934 160 K CB -0.986 31.514 32.500 -0.000 0.000 0.718 160 K HN 0.240 nan 8.250 nan 0.000 0.443 161 L N 0.912 122.136 121.223 0.002 0.000 1.955 161 L HA -0.085 4.255 4.340 0.000 0.000 0.213 161 L C 2.336 179.207 176.870 0.002 0.000 1.072 161 L CA 1.854 56.695 54.840 0.002 0.000 0.755 161 L CB -0.695 41.365 42.059 0.003 0.000 0.888 161 L HN 0.373 nan 8.230 nan 0.000 0.432 162 I N -0.614 119.958 120.570 0.004 0.000 2.113 162 I HA -0.445 3.725 4.170 0.000 0.000 0.242 162 I C 2.605 178.723 176.117 0.002 0.000 1.057 162 I CA 1.610 62.912 61.300 0.004 0.000 1.314 162 I CB -0.921 37.084 38.000 0.007 0.000 1.022 162 I HN 0.426 nan 8.210 nan 0.000 0.408 163 A N 0.535 123.356 122.820 0.002 0.000 1.896 163 A HA -0.310 4.010 4.320 0.000 0.000 0.220 163 A C 2.200 179.784 177.584 -0.000 0.000 1.206 163 A CA 2.397 54.435 52.037 0.001 0.000 0.647 163 A CB -0.867 18.134 19.000 0.001 0.000 0.828 163 A HN 0.555 nan 8.150 nan 0.000 0.455 164 E N -0.479 119.721 120.200 -0.000 0.000 2.033 164 E HA -0.177 4.173 4.350 0.000 0.000 0.199 164 E C 2.438 179.037 176.600 -0.002 0.000 1.011 164 E CA 1.073 57.472 56.400 -0.001 0.000 0.815 164 E CB -0.440 29.259 29.700 -0.001 0.000 0.755 164 E HN 0.626 nan 8.360 nan 0.000 0.451 165 A N 1.810 124.629 122.820 -0.002 0.000 1.859 165 A HA -0.300 4.020 4.320 0.000 0.000 0.218 165 A C 2.297 179.879 177.584 -0.004 0.000 1.209 165 A CA 2.425 54.460 52.037 -0.003 0.000 0.639 165 A CB -0.859 18.139 19.000 -0.003 0.000 0.835 165 A HN 0.189 nan 8.150 nan 0.000 0.450 166 M N -1.125 118.472 119.600 -0.004 0.000 2.108 166 M HA -0.237 4.243 4.480 0.000 0.000 0.257 166 M C 1.914 178.212 176.300 -0.003 0.000 1.071 166 M CA 2.253 57.550 55.300 -0.004 0.000 1.093 166 M CB -0.892 31.705 32.600 -0.004 0.000 1.345 166 M HN 0.593 nan 8.290 nan 0.000 0.403 167 D N 0.039 120.438 120.400 -0.002 0.000 2.309 167 D HA -0.135 4.505 4.640 0.000 0.000 0.212 167 D C 1.749 178.048 176.300 -0.003 0.000 0.968 167 D CA 1.261 55.260 54.000 -0.002 0.000 0.882 167 D CB 0.284 41.083 40.800 -0.002 0.000 0.918 167 D HN 0.106 nan 8.370 nan 0.000 0.503 168 K N -0.593 119.805 120.400 -0.003 0.000 2.183 168 K HA 0.094 4.414 4.320 0.000 0.000 0.218 168 K C 2.012 178.610 176.600 -0.004 0.000 1.025 168 K CA 1.045 57.330 56.287 -0.004 0.000 0.944 168 K CB -0.675 31.823 32.500 -0.004 0.000 0.936 168 K HN 0.006 nan 8.250 nan 0.000 0.460 169 V N -1.140 118.772 119.914 -0.004 0.000 2.764 169 V HA 0.008 4.128 4.120 0.000 0.000 0.261 169 V C 1.110 177.202 176.094 -0.003 0.000 1.108 169 V CA 1.478 63.776 62.300 -0.003 0.000 1.129 169 V CB -1.766 30.055 31.823 -0.004 0.000 0.701 169 V HN 0.509 nan 8.190 nan 0.000 0.495 170 G N 0.296 109.094 108.800 -0.003 0.000 2.508 170 G HA2 -0.221 3.739 3.960 0.000 0.000 0.220 170 G HA3 -0.221 3.739 3.960 0.000 0.000 0.220 170 G C 0.199 175.098 174.900 -0.002 0.000 1.287 170 G CA 0.215 45.314 45.100 -0.002 0.000 0.916 170 G HN 0.409 nan 8.290 nan 0.000 0.574 171 K N 0.370 120.769 120.400 -0.001 0.000 2.202 171 K HA 0.177 4.497 4.320 0.000 0.000 0.201 171 K C 1.703 178.302 176.600 -0.002 0.000 1.051 171 K CA 1.272 57.558 56.287 -0.002 0.000 0.977 171 K CB 0.250 32.750 32.500 0.000 0.000 0.792 171 K HN 0.510 nan 8.250 nan 0.000 0.469 172 E N 1.057 121.257 120.200 -0.000 0.000 2.451 172 E HA 0.085 4.435 4.350 0.000 0.000 0.194 172 E C 0.183 176.784 176.600 0.001 0.000 1.027 172 E CA -0.448 55.953 56.400 0.001 0.000 0.914 172 E CB 0.891 30.593 29.700 0.004 0.000 1.054 172 E HN 0.196 nan 8.360 nan 0.000 0.461 173 G N 0.889 109.688 108.800 -0.001 0.000 2.444 173 G HA2 0.327 4.287 3.960 0.000 0.000 0.268 173 G HA3 0.327 4.287 3.960 0.000 0.000 0.268 173 G C 0.030 174.928 174.900 -0.004 0.000 1.203 173 G CA -0.403 44.696 45.100 -0.001 0.000 0.835 173 G HN -0.038 nan 8.290 nan 0.000 0.543 174 V N 2.166 122.080 119.914 -0.001 0.000 2.617 174 V HA 0.509 4.629 4.120 0.000 0.000 0.298 174 V C 0.232 176.322 176.094 -0.007 0.000 1.048 174 V CA -0.386 61.912 62.300 -0.004 0.000 0.964 174 V CB 1.337 33.163 31.823 0.005 0.000 1.004 174 V HN 0.550 nan 8.190 nan 0.000 0.466 175 I N 3.488 124.048 120.570 -0.016 0.000 2.569 175 I HA 0.598 4.768 4.170 0.000 0.000 0.290 175 I C -0.270 175.835 176.117 -0.019 0.000 1.088 175 I CA -0.291 60.999 61.300 -0.016 0.000 1.047 175 I CB 2.494 40.482 38.000 -0.021 0.000 1.237 175 I HN 0.786 nan 8.210 nan 0.000 0.421 176 T N 2.135 116.685 114.554 -0.006 0.000 2.896 176 T HA 0.695 5.045 4.350 0.000 0.000 0.297 176 T C -1.114 173.590 174.700 0.007 0.000 1.108 176 T CA -0.883 61.217 62.100 -0.001 0.000 1.004 176 T CB 2.358 71.230 68.868 0.006 0.000 1.159 176 T HN 0.327 nan 8.240 nan 0.000 0.499 177 V N 0.836 120.758 119.914 0.014 0.000 2.540 177 V HA 0.726 4.846 4.120 0.000 0.000 0.302 177 V C -1.135 174.969 176.094 0.017 0.000 1.035 177 V CA -0.398 61.912 62.300 0.017 0.000 0.873 177 V CB 1.510 33.347 31.823 0.024 0.000 0.992 177 V HN 1.078 nan 8.190 nan 0.000 0.428 178 E N 3.456 123.664 120.200 0.014 0.000 2.423 178 E HA 0.472 4.822 4.350 0.000 0.000 0.269 178 E C -1.535 175.072 176.600 0.011 0.000 0.948 178 E CA -1.032 55.376 56.400 0.013 0.000 0.802 178 E CB 1.464 31.171 29.700 0.011 0.000 1.339 178 E HN 0.670 nan 8.360 nan 0.000 0.445 179 D N 0.615 121.021 120.400 0.010 0.000 2.345 179 D HA 0.251 4.891 4.640 0.000 0.000 0.247 179 D C -0.049 176.256 176.300 0.008 0.000 1.108 179 D CA 0.157 54.163 54.000 0.009 0.000 0.894 179 D CB 1.318 42.123 40.800 0.009 0.000 1.203 179 D HN 0.469 nan 8.370 nan 0.000 0.430 180 G N -0.385 108.419 108.800 0.006 0.000 2.462 180 G HA2 0.342 4.302 3.960 0.000 0.000 0.319 180 G HA3 0.342 4.302 3.960 0.000 0.000 0.319 180 G C 1.093 175.995 174.900 0.004 0.000 1.171 180 G CA -0.257 44.846 45.100 0.005 0.000 0.920 180 G HN 0.416 nan 8.290 nan 0.000 0.499 181 T N -0.810 113.746 114.554 0.003 0.000 2.706 181 T HA 0.157 4.507 4.350 0.000 0.000 0.255 181 T C 1.843 176.545 174.700 0.002 0.000 1.048 181 T CA 1.192 63.293 62.100 0.003 0.000 1.153 181 T CB -0.844 68.025 68.868 0.002 0.000 0.865 181 T HN 0.735 nan 8.240 nan 0.000 0.414 182 G N 0.824 109.625 108.800 0.002 0.000 2.467 182 G HA2 0.419 4.379 3.960 0.000 0.000 0.243 182 G HA3 0.419 4.379 3.960 0.000 0.000 0.243 182 G C 0.616 175.517 174.900 0.002 0.000 1.521 182 G CA -0.084 45.017 45.100 0.001 0.000 1.055 182 G HN 0.486 nan 8.290 nan 0.000 0.553 183 L N -0.787 120.437 121.223 0.001 0.000 2.781 183 L HA 0.234 4.574 4.340 0.000 0.000 0.245 183 L C 0.455 177.325 176.870 0.001 0.000 1.118 183 L CA 0.006 54.846 54.840 0.001 0.000 0.918 183 L CB 0.216 42.275 42.059 0.000 0.000 1.246 183 L HN 0.311 nan 8.230 nan 0.000 0.526 184 Q N 0.463 120.264 119.800 0.001 0.000 2.260 184 Q HA 0.234 4.574 4.340 0.000 0.000 0.242 184 Q C -0.665 175.336 176.000 0.001 0.000 0.932 184 Q CA -0.249 55.555 55.803 0.001 0.000 0.891 184 Q CB 0.925 29.663 28.738 -0.000 0.000 1.222 184 Q HN -0.029 nan 8.270 nan 0.000 0.453 185 D N 1.367 121.768 120.400 0.002 0.000 2.304 185 D HA 0.150 4.790 4.640 0.000 0.000 0.247 185 D C -0.530 175.771 176.300 0.002 0.000 1.089 185 D CA -0.000 54.002 54.000 0.003 0.000 0.910 185 D CB 1.066 41.868 40.800 0.003 0.000 1.199 185 D HN 0.470 nan 8.370 nan 0.000 0.426 186 E N 0.850 121.052 120.200 0.002 0.000 2.314 186 E HA 0.420 4.770 4.350 0.000 0.000 0.272 186 E C -1.795 174.806 176.600 0.001 0.000 0.884 186 E CA -0.854 55.547 56.400 0.001 0.000 0.753 186 E CB 1.885 31.585 29.700 0.001 0.000 1.213 186 E HN 0.133 nan 8.360 nan 0.000 0.432 187 L N 3.628 124.852 121.223 0.000 0.000 2.333 187 L HA 0.539 4.879 4.340 0.000 0.000 0.280 187 L C -1.660 175.209 176.870 -0.001 0.000 1.004 187 L CA -0.278 54.562 54.840 -0.000 0.000 0.820 187 L CB 1.533 43.592 42.059 -0.000 0.000 1.247 187 L HN 0.438 nan 8.230 nan 0.000 0.416 188 D N 3.893 124.292 120.400 -0.001 0.000 2.350 188 D HA 0.621 5.261 4.640 0.000 0.000 0.245 188 D C -1.021 175.277 176.300 -0.003 0.000 1.036 188 D CA -0.047 53.952 54.000 -0.003 0.000 0.848 188 D CB 2.597 43.396 40.800 -0.002 0.000 1.307 188 D HN 0.284 nan 8.370 nan 0.000 0.469 189 V N 1.919 121.829 119.914 -0.005 0.000 2.482 189 V HA 0.220 4.340 4.120 0.000 0.000 0.295 189 V C 0.020 176.109 176.094 -0.008 0.000 1.026 189 V CA -0.870 61.426 62.300 -0.006 0.000 0.856 189 V CB 1.902 33.721 31.823 -0.006 0.000 1.001 189 V HN 0.306 nan 8.190 nan 0.000 0.424 190 V N 4.547 124.457 119.914 -0.007 0.000 2.614 190 V HA 0.314 4.434 4.120 0.000 0.000 0.291 190 V C 0.251 176.336 176.094 -0.014 0.000 1.049 190 V CA -0.261 62.032 62.300 -0.012 0.000 1.038 190 V CB 1.233 33.051 31.823 -0.008 0.000 0.980 190 V HN 0.775 nan 8.190 nan 0.000 0.481 191 E N 3.038 123.226 120.200 -0.021 0.000 2.158 191 E HA 0.597 4.947 4.350 0.000 0.000 0.271 191 E C 0.579 177.161 176.600 -0.029 0.000 0.911 191 E CA 0.629 57.016 56.400 -0.022 0.000 0.767 191 E CB 1.680 31.367 29.700 -0.022 0.000 1.120 191 E HN 0.946 nan 8.360 nan 0.000 0.405 192 G N 2.610 111.395 108.800 -0.025 0.000 2.498 192 G HA2 -0.285 3.675 3.960 0.000 0.000 0.245 192 G HA3 -0.285 3.675 3.960 0.000 0.000 0.245 192 G C -0.353 174.527 174.900 -0.033 0.000 1.204 192 G CA 0.139 45.221 45.100 -0.030 0.000 0.933 192 G HN 0.466 nan 8.290 nan 0.000 0.574 193 M N 1.250 120.819 119.600 -0.051 0.000 2.336 193 M HA 0.751 5.231 4.480 0.000 0.000 0.342 193 M C -0.315 175.913 176.300 -0.120 0.000 1.128 193 M CA -0.237 55.026 55.300 -0.062 0.000 1.016 193 M CB 1.454 34.018 32.600 -0.060 0.000 1.665 193 M HN 1.015 nan 8.290 nan 0.000 0.445 194 Q N 3.931 123.659 119.800 -0.120 0.000 2.594 194 Q HA 0.544 4.884 4.340 0.000 0.000 0.278 194 Q C -2.237 173.726 176.000 -0.062 0.000 0.961 194 Q CA -0.652 55.032 55.803 -0.198 0.000 0.844 194 Q CB 1.632 30.302 28.738 -0.113 0.000 1.475 194 Q HN 0.737 nan 8.270 nan 0.000 0.389 195 F N 0.053 120.004 119.950 0.001 0.000 2.754 195 F HA 0.477 5.004 4.527 0.000 0.000 0.320 195 F C -0.421 175.382 175.800 0.004 0.000 1.156 195 F CA -1.356 56.647 58.000 0.006 0.000 0.950 195 F CB 0.242 39.249 39.000 0.012 0.000 1.388 195 F HN 0.464 nan 8.300 nan 0.000 0.485 196 D N -0.400 120.235 120.400 0.391 0.000 3.008 196 D HA 0.281 4.921 4.640 0.000 0.000 0.242 196 D C 0.237 176.639 176.300 0.170 0.000 1.222 196 D CA 0.160 54.285 54.000 0.208 0.000 0.883 196 D CB -0.603 40.255 40.800 0.097 0.000 1.110 196 D HN 0.883 nan 8.370 nan 0.000 0.455 197 R N -0.083 120.623 120.500 0.342 0.000 2.561 197 R HA 0.683 5.023 4.340 0.000 0.000 0.297 197 R C 0.230 176.670 176.300 0.234 0.000 0.969 197 R CA -0.386 55.842 56.100 0.214 0.000 0.879 197 R CB 1.007 31.360 30.300 0.089 0.000 1.178 197 R HN 0.280 nan 8.270 nan 0.000 0.445 198 G N 0.463 109.351 108.800 0.147 0.000 2.557 198 G HA2 0.544 4.504 3.960 0.000 0.000 0.302 198 G HA3 0.544 4.504 3.960 0.000 0.000 0.302 198 G C -0.428 174.608 174.900 0.228 0.000 1.311 198 G CA -0.351 44.818 45.100 0.115 0.000 1.030 198 G HN 0.932 nan 8.290 nan 0.000 0.509 199 Y N -0.480 119.865 120.300 0.075 0.000 2.299 199 Y HA 0.551 5.101 4.550 0.000 0.000 0.326 199 Y C 0.566 176.509 175.900 0.072 0.000 1.164 199 Y CA -2.285 55.860 58.100 0.074 0.000 1.234 199 Y CB 0.715 39.216 38.460 0.067 0.000 1.219 199 Y HN 0.118 nan 8.280 nan 0.000 0.497 200 L N 2.320 123.648 121.223 0.176 0.000 2.270 200 L HA 0.039 4.379 4.340 0.000 0.000 0.210 200 L C 1.267 178.131 176.870 -0.010 0.000 1.104 200 L CA 1.272 56.157 54.840 0.075 0.000 0.804 200 L CB -0.801 41.298 42.059 0.067 0.000 0.937 200 L HN 0.747 nan 8.230 nan 0.000 0.450 201 S N 0.006 115.666 115.700 -0.067 0.000 3.489 201 S HA 0.285 4.755 4.470 0.000 0.000 0.227 201 S C -1.594 172.786 174.600 -0.366 0.000 1.360 201 S CA -1.204 56.959 58.200 -0.061 0.000 0.934 201 S CB 0.117 63.307 63.200 -0.017 0.000 1.410 201 S HN 0.070 nan 8.310 nan 0.000 0.483 202 P HA -0.215 nan 4.420 nan 0.000 0.217 202 P C 0.650 177.644 177.300 -0.509 0.000 1.148 202 P CA 1.342 63.865 63.100 -0.962 0.000 0.828 202 P CB -0.208 31.176 31.700 -0.528 0.000 0.783 203 Y N -0.190 119.940 120.300 -0.283 0.000 2.256 203 Y HA -0.081 4.469 4.550 0.000 0.000 0.288 203 Y C 2.549 178.392 175.900 -0.094 0.000 1.155 203 Y CA 0.790 58.809 58.100 -0.134 0.000 1.203 203 Y CB -2.154 36.250 38.460 -0.093 0.000 0.980 203 Y HN -0.112 nan 8.280 nan 0.000 0.530 204 F N 1.737 121.716 119.950 0.049 0.000 2.668 204 F HA 0.403 4.930 4.527 0.000 0.000 0.365 204 F C 0.273 176.174 175.800 0.169 0.000 1.165 204 F CA -0.753 57.295 58.000 0.081 0.000 1.344 204 F CB -1.866 37.179 39.000 0.075 0.000 1.658 204 F HN -0.020 nan 8.300 nan 0.000 0.620 205 I N 2.024 122.694 120.570 0.168 0.000 2.304 205 I HA 0.126 4.296 4.170 0.000 0.000 0.291 205 I C 1.080 177.272 176.117 0.125 0.000 1.018 205 I CA -0.448 60.989 61.300 0.228 0.000 1.260 205 I CB 0.943 39.066 38.000 0.205 0.000 1.390 205 I HN 0.557 nan 8.210 nan 0.000 0.475 206 N N 6.563 125.325 118.700 0.104 0.000 2.094 206 N HA -0.104 4.636 4.740 0.000 0.000 0.182 206 N C 1.397 176.933 175.510 0.043 0.000 1.083 206 N CA 1.302 54.388 53.050 0.061 0.000 0.931 206 N CB 0.224 38.737 38.487 0.043 0.000 1.056 206 N HN 0.582 nan 8.380 nan 0.000 0.454 207 K N 0.543 120.959 120.400 0.027 0.000 2.025 207 K HA 0.116 4.436 4.320 0.000 0.000 0.211 207 K C -1.457 175.153 176.600 0.016 0.000 1.029 207 K CA -0.021 56.276 56.287 0.017 0.000 0.948 207 K CB -1.089 31.415 32.500 0.007 0.000 0.768 207 K HN 0.235 nan 8.250 nan 0.000 0.446 208 P HA 0.051 nan 4.420 nan 0.000 0.274 208 P C -0.867 176.440 177.300 0.011 0.000 1.260 208 P CA 0.007 63.109 63.100 0.004 0.000 0.793 208 P CB 0.592 32.287 31.700 -0.008 0.000 1.048 209 E N -0.826 119.378 120.200 0.006 0.000 2.561 209 E HA 0.409 4.759 4.350 0.000 0.000 0.254 209 E C 0.160 176.761 176.600 0.001 0.000 1.213 209 E CA -0.087 56.321 56.400 0.013 0.000 0.995 209 E CB -0.302 29.403 29.700 0.009 0.000 1.233 209 E HN 0.416 nan 8.360 nan 0.000 0.556 210 T N -0.470 114.088 114.554 0.008 0.000 5.346 210 T HA -0.087 4.263 4.350 0.000 0.000 0.270 210 T C 0.741 175.419 174.700 -0.035 0.000 2.138 210 T CA 0.833 62.927 62.100 -0.010 0.000 3.645 210 T CB -1.799 67.051 68.868 -0.029 0.000 0.789 210 T HN 1.150 nan 8.240 nan 0.000 1.070 211 G N 0.241 109.057 108.800 0.028 0.000 2.182 211 G HA2 0.101 4.061 3.960 0.000 0.000 0.248 211 G HA3 0.101 4.061 3.960 0.000 0.000 0.248 211 G C 0.135 174.932 174.900 -0.171 0.000 1.042 211 G CA 0.271 45.395 45.100 0.041 0.000 0.775 211 G HN 1.957 nan 8.290 nan 0.000 0.501 212 A N -0.144 122.643 122.820 -0.056 0.000 2.395 212 A HA 0.640 4.960 4.320 0.000 0.000 0.286 212 A C 0.559 178.137 177.584 -0.010 0.000 1.193 212 A CA 0.251 52.250 52.037 -0.062 0.000 0.852 212 A CB 0.659 19.637 19.000 -0.036 0.000 1.118 212 A HN 1.234 nan 8.150 nan 0.000 0.524 213 V N 3.158 123.055 119.914 -0.029 0.000 2.483 213 V HA 0.441 4.561 4.120 0.000 0.000 0.295 213 V C 0.114 176.206 176.094 -0.004 0.000 1.035 213 V CA -0.458 61.855 62.300 0.022 0.000 0.896 213 V CB 1.469 33.329 31.823 0.062 0.000 0.986 213 V HN 0.926 nan 8.190 nan 0.000 0.447 214 E N 4.287 124.490 120.200 0.005 0.000 3.117 214 E HA 0.325 4.675 4.350 0.000 0.000 0.262 214 E C -1.179 175.416 176.600 -0.009 0.000 1.202 214 E CA -0.346 56.048 56.400 -0.011 0.000 0.853 214 E CB 1.316 31.007 29.700 -0.014 0.000 1.426 214 E HN 0.573 nan 8.360 nan 0.000 0.387 215 L N 2.204 123.422 121.223 -0.008 0.000 2.485 215 L HA 0.141 4.481 4.340 0.000 0.000 0.279 215 L C 0.583 177.431 176.870 -0.038 0.000 1.124 215 L CA -0.110 54.722 54.840 -0.013 0.000 0.888 215 L CB -0.170 41.887 42.059 -0.003 0.000 1.217 215 L HN 0.319 nan 8.230 nan 0.000 0.464 216 E N 3.545 123.722 120.200 -0.039 0.000 2.220 216 E HA 0.015 4.365 4.350 0.000 0.000 0.272 216 E C 0.590 177.137 176.600 -0.089 0.000 1.099 216 E CA 0.263 56.630 56.400 -0.055 0.000 0.907 216 E CB 0.357 30.033 29.700 -0.040 0.000 1.022 216 E HN 0.539 nan 8.360 nan 0.000 0.428 217 S N 4.181 119.814 115.700 -0.112 0.000 3.783 217 S HA -0.101 4.369 4.470 0.000 0.000 0.360 217 S C -2.273 172.152 174.600 -0.291 0.000 1.006 217 S CA 0.309 58.403 58.200 -0.178 0.000 1.115 217 S CB -0.977 62.123 63.200 -0.167 0.000 0.893 217 S HN 0.598 nan 8.310 nan 0.000 0.475 218 P HA 0.453 nan 4.420 nan 0.000 0.277 218 P C -0.261 176.832 177.300 -0.345 0.000 1.276 218 P CA -0.471 62.489 63.100 -0.234 0.000 0.788 218 P CB 0.332 31.987 31.700 -0.076 0.000 1.114 219 F N -0.491 119.463 119.950 0.007 0.000 2.467 219 F HA 0.356 4.883 4.527 0.000 0.000 0.336 219 F C 0.456 176.263 175.800 0.011 0.000 1.123 219 F CA -0.676 57.329 58.000 0.007 0.000 0.964 219 F CB 0.832 39.836 39.000 0.007 0.000 1.136 219 F HN 0.011 nan 8.300 nan 0.000 0.447 220 I N 4.428 125.116 120.570 0.196 0.000 2.428 220 I HA 0.385 4.555 4.170 0.000 0.000 0.296 220 I C -0.732 175.451 176.117 0.110 0.000 0.985 220 I CA -0.610 60.762 61.300 0.120 0.000 1.260 220 I CB 1.272 39.318 38.000 0.078 0.000 1.389 220 I HN 0.323 nan 8.210 nan 0.000 0.484 221 L N 7.415 128.692 121.223 0.089 0.000 2.385 221 L HA 0.707 5.047 4.340 0.000 0.000 0.273 221 L C -1.509 175.396 176.870 0.058 0.000 0.990 221 L CA -0.471 54.408 54.840 0.065 0.000 0.821 221 L CB 1.418 43.510 42.059 0.056 0.000 1.279 221 L HN 0.343 nan 8.230 nan 0.000 0.412 222 L N 5.180 126.429 121.223 0.044 0.000 2.362 222 L HA 0.975 5.315 4.340 0.000 0.000 0.275 222 L C -0.025 176.858 176.870 0.021 0.000 0.998 222 L CA -0.094 54.770 54.840 0.039 0.000 0.820 222 L CB 1.486 43.570 42.059 0.041 0.000 1.270 222 L HN 0.786 nan 8.230 nan 0.000 0.415 223 A N 1.182 124.011 122.820 0.015 0.000 2.486 223 A HA 0.866 5.186 4.320 0.000 0.000 0.277 223 A C -0.927 176.652 177.584 -0.009 0.000 1.282 223 A CA -0.394 51.645 52.037 0.002 0.000 0.784 223 A CB 1.090 20.091 19.000 0.002 0.000 1.350 223 A HN 0.675 nan 8.150 nan 0.000 0.454 224 D N -0.370 120.020 120.400 -0.017 0.000 2.837 224 D HA 0.505 5.145 4.640 0.000 0.000 0.340 224 D C -0.058 176.223 176.300 -0.032 0.000 1.451 224 D CA 0.944 54.926 54.000 -0.030 0.000 0.798 224 D CB 0.930 41.710 40.800 -0.032 0.000 1.169 224 D HN 0.840 nan 8.370 nan 0.000 0.449 225 K N -0.834 119.551 120.400 -0.025 0.000 2.658 225 K HA 0.759 5.079 4.320 0.000 0.000 0.293 225 K C -0.475 176.115 176.600 -0.017 0.000 1.026 225 K CA -0.512 55.761 56.287 -0.024 0.000 0.871 225 K CB 0.182 32.669 32.500 -0.021 0.000 1.524 225 K HN 0.104 nan 8.250 nan 0.000 0.400 226 K N 0.151 120.542 120.400 -0.016 0.000 2.117 226 K HA 0.826 5.146 4.320 0.000 0.000 0.240 226 K C 0.004 176.599 176.600 -0.007 0.000 1.031 226 K CA 0.424 56.705 56.287 -0.010 0.000 0.909 226 K CB 0.385 32.880 32.500 -0.009 0.000 1.097 226 K HN 0.817 nan 8.250 nan 0.000 0.492 227 I N 1.070 121.637 120.570 -0.005 0.000 2.925 227 I HA 0.271 4.441 4.170 0.000 0.000 0.296 227 I C 1.526 177.639 176.117 -0.007 0.000 1.413 227 I CA 0.088 61.385 61.300 -0.006 0.000 0.932 227 I CB 0.592 38.590 38.000 -0.003 0.000 1.873 227 I HN 0.832 nan 8.210 nan 0.000 0.619 228 S N 2.536 118.231 115.700 -0.008 0.000 2.374 228 S HA -0.101 4.369 4.470 0.000 0.000 0.207 228 S C 1.669 176.262 174.600 -0.011 0.000 1.042 228 S CA 1.892 60.086 58.200 -0.009 0.000 1.034 228 S CB -0.502 62.693 63.200 -0.008 0.000 1.018 228 S HN 0.542 nan 8.310 nan 0.000 0.419 229 N N -0.240 118.453 118.700 -0.011 0.000 2.184 229 N HA 0.512 5.252 4.740 0.000 0.000 0.206 229 N C 1.171 176.674 175.510 -0.011 0.000 1.151 229 N CA 0.703 53.746 53.050 -0.012 0.000 0.878 229 N CB -0.530 37.950 38.487 -0.011 0.000 1.014 229 N HN 0.968 nan 8.380 nan 0.000 0.512 230 I N 0.161 120.725 120.570 -0.011 0.000 3.551 230 I HA 0.421 4.591 4.170 0.000 0.000 0.307 230 I C 2.540 178.650 176.117 -0.010 0.000 1.215 230 I CA 1.094 62.387 61.300 -0.010 0.000 1.195 230 I CB -2.542 35.452 38.000 -0.010 0.000 0.998 230 I HN 0.771 nan 8.210 nan 0.000 0.510 231 R N 0.809 121.302 120.500 -0.011 0.000 2.244 231 R HA -0.053 4.287 4.340 0.000 0.000 0.252 231 R C 1.273 177.566 176.300 -0.011 0.000 1.177 231 R CA 1.820 57.913 56.100 -0.012 0.000 1.004 231 R CB -2.137 28.154 30.300 -0.014 0.000 0.873 231 R HN 1.617 nan 8.270 nan 0.000 0.469 232 E N 0.098 120.291 120.200 -0.011 0.000 2.558 232 E HA 0.365 4.715 4.350 0.000 0.000 0.255 232 E C 0.843 177.436 176.600 -0.012 0.000 0.968 232 E CA 0.904 57.297 56.400 -0.012 0.000 0.939 232 E CB -0.455 29.238 29.700 -0.011 0.000 0.921 232 E HN 1.271 nan 8.360 nan 0.000 0.477 233 M N -0.748 118.844 119.600 -0.013 0.000 5.420 233 M HA 0.011 4.491 4.480 0.000 0.000 0.664 233 M C 0.554 176.845 176.300 -0.016 0.000 2.292 233 M CA 0.020 55.311 55.300 -0.014 0.000 0.484 233 M CB -0.877 31.716 32.600 -0.012 0.000 2.121 233 M HN 0.332 nan 8.290 nan 0.000 0.758 234 L N 2.401 123.615 121.223 -0.014 0.000 2.211 234 L HA -0.075 4.265 4.340 0.000 0.000 0.216 234 L C -0.534 176.325 176.870 -0.019 0.000 1.092 234 L CA 2.686 57.518 54.840 -0.014 0.000 0.767 234 L CB -2.208 39.843 42.059 -0.012 0.000 0.894 234 L HN 0.410 nan 8.230 nan 0.000 0.437 235 P HA -0.162 nan 4.420 nan 0.000 0.214 235 P C 1.886 179.164 177.300 -0.037 0.000 1.163 235 P CA 1.637 64.721 63.100 -0.027 0.000 0.883 235 P CB 0.020 31.704 31.700 -0.026 0.000 0.788 236 V N 1.030 120.920 119.914 -0.040 0.000 2.295 236 V HA -0.223 3.897 4.120 0.000 0.000 0.246 236 V C 2.836 178.898 176.094 -0.053 0.000 1.049 236 V CA 1.555 63.821 62.300 -0.057 0.000 1.024 236 V CB -1.441 30.353 31.823 -0.047 0.000 0.648 236 V HN 0.022 nan 8.190 nan 0.000 0.447 237 L N 0.706 121.912 121.223 -0.029 0.000 1.933 237 L HA -0.271 4.069 4.340 0.000 0.000 0.220 237 L C 2.928 179.790 176.870 -0.015 0.000 1.078 237 L CA 2.851 57.683 54.840 -0.014 0.000 0.773 237 L CB -0.921 41.134 42.059 -0.007 0.000 0.890 237 L HN 0.447 nan 8.230 nan 0.000 0.434 238 E N -0.052 120.139 120.200 -0.015 0.000 2.187 238 E HA -0.278 4.072 4.350 0.000 0.000 0.199 238 E C 2.027 178.615 176.600 -0.020 0.000 1.004 238 E CA 1.823 58.216 56.400 -0.012 0.000 0.813 238 E CB -1.242 28.451 29.700 -0.012 0.000 0.736 238 E HN 0.810 nan 8.360 nan 0.000 0.468 239 A N 0.110 122.904 122.820 -0.043 0.000 1.986 239 A HA -0.002 4.318 4.320 0.000 0.000 0.220 239 A C 2.678 180.218 177.584 -0.073 0.000 1.171 239 A CA 1.978 53.974 52.037 -0.069 0.000 0.640 239 A CB -0.317 18.619 19.000 -0.108 0.000 0.811 239 A HN 0.550 nan 8.150 nan 0.000 0.451 240 V N -0.887 118.994 119.914 -0.054 0.000 2.500 240 V HA -0.037 4.083 4.120 0.000 0.000 0.243 240 V C 2.947 179.081 176.094 0.068 0.000 1.039 240 V CA 1.247 63.557 62.300 0.017 0.000 1.053 240 V CB -1.147 30.720 31.823 0.072 0.000 0.695 240 V HN 0.567 nan 8.190 nan 0.000 0.463 241 A N 0.514 123.358 122.820 0.040 0.000 1.997 241 A HA -0.306 4.014 4.320 0.000 0.000 0.221 241 A C 2.309 179.915 177.584 0.037 0.000 1.172 241 A CA 2.359 54.419 52.037 0.038 0.000 0.645 241 A CB -0.506 18.506 19.000 0.020 0.000 0.813 241 A HN 0.413 nan 8.150 nan 0.000 0.454 242 K N 0.202 120.618 120.400 0.027 0.000 1.984 242 K HA -0.047 4.273 4.320 0.000 0.000 0.209 242 K C 2.117 178.744 176.600 0.046 0.000 1.046 242 K CA 1.711 58.012 56.287 0.024 0.000 0.934 242 K CB -0.768 31.735 32.500 0.006 0.000 0.717 242 K HN 0.344 nan 8.250 nan 0.000 0.438 243 A N 0.046 122.908 122.820 0.070 0.000 2.070 243 A HA 0.029 4.349 4.320 0.000 0.000 0.220 243 A C 1.549 179.208 177.584 0.126 0.000 1.159 243 A CA 1.856 53.969 52.037 0.127 0.000 0.656 243 A CB -0.798 18.345 19.000 0.238 0.000 0.800 243 A HN 0.679 nan 8.150 nan 0.000 0.453 244 G N -1.391 107.475 108.800 0.109 0.000 2.153 244 G HA2 -0.250 3.710 3.960 0.000 0.000 0.252 244 G HA3 -0.250 3.710 3.960 0.000 0.000 0.252 244 G C 0.101 175.049 174.900 0.080 0.000 0.994 244 G CA 0.628 45.775 45.100 0.079 0.000 0.698 244 G HN 0.475 nan 8.290 nan 0.000 0.521 245 K N 0.894 121.377 120.400 0.139 0.000 2.110 245 K HA 0.461 4.781 4.320 0.000 0.000 0.263 245 K C -1.939 174.707 176.600 0.076 0.000 0.975 245 K CA -1.966 54.354 56.287 0.054 0.000 0.895 245 K CB 1.754 34.198 32.500 -0.095 0.000 1.060 245 K HN 0.157 nan 8.250 nan 0.000 0.448 246 P HA 0.065 nan 4.420 nan 0.000 0.270 246 P C -0.564 176.779 177.300 0.072 0.000 1.227 246 P CA -0.366 62.751 63.100 0.028 0.000 0.788 246 P CB 0.742 32.437 31.700 -0.009 0.000 0.926 247 L N 2.094 123.369 121.223 0.087 0.000 2.436 247 L HA 0.418 4.758 4.340 0.000 0.000 0.268 247 L C -1.068 175.855 176.870 0.089 0.000 0.974 247 L CA -1.027 53.886 54.840 0.121 0.000 0.826 247 L CB 1.885 44.025 42.059 0.135 0.000 1.291 247 L HN 0.293 nan 8.230 nan 0.000 0.406 248 L N 4.927 126.204 121.223 0.091 0.000 2.331 248 L HA 0.647 4.987 4.340 0.000 0.000 0.275 248 L C -1.101 175.821 176.870 0.086 0.000 1.022 248 L CA -0.371 54.516 54.840 0.078 0.000 0.812 248 L CB 1.931 44.024 42.059 0.058 0.000 1.257 248 L HN 0.566 nan 8.230 nan 0.000 0.435 249 I N 4.402 125.025 120.570 0.089 0.000 2.828 249 I HA 0.592 4.762 4.170 0.000 0.000 0.302 249 I C -0.463 175.715 176.117 0.101 0.000 1.101 249 I CA -0.315 61.035 61.300 0.084 0.000 1.031 249 I CB 2.216 40.257 38.000 0.068 0.000 1.231 249 I HN 0.417 nan 8.210 nan 0.000 0.427 250 I N 2.919 123.541 120.570 0.086 0.000 2.743 250 I HA 0.833 5.003 4.170 0.000 0.000 0.292 250 I C -0.451 175.695 176.117 0.048 0.000 1.343 250 I CA -0.384 60.970 61.300 0.090 0.000 1.038 250 I CB 1.995 40.072 38.000 0.128 0.000 1.311 250 I HN 0.824 nan 8.210 nan 0.000 0.426 251 A N 3.841 126.676 122.820 0.025 0.000 2.696 251 A HA 0.465 4.785 4.320 0.000 0.000 0.296 251 A C -0.176 177.398 177.584 -0.016 0.000 1.043 251 A CA -0.403 51.635 52.037 0.001 0.000 0.574 251 A CB 0.366 19.369 19.000 0.005 0.000 1.509 251 A HN 0.571 nan 8.150 nan 0.000 0.670 252 E N -0.006 120.180 120.200 -0.024 0.000 2.153 252 E HA 0.190 4.540 4.350 0.000 0.000 0.194 252 E C 0.205 176.795 176.600 -0.018 0.000 0.988 252 E CA 2.116 58.497 56.400 -0.031 0.000 0.811 252 E CB 0.054 29.733 29.700 -0.036 0.000 0.746 252 E HN 0.636 nan 8.360 nan 0.000 0.466 253 D N -3.361 117.035 120.400 -0.006 0.000 2.943 253 D HA 0.138 4.778 4.640 0.000 0.000 0.331 253 D C -1.923 174.382 176.300 0.009 0.000 1.375 253 D CA -0.376 53.626 54.000 0.004 0.000 0.746 253 D CB 0.554 41.355 40.800 0.002 0.000 1.322 253 D HN -0.230 nan 8.370 nan 0.000 0.454 254 V N 1.232 121.154 119.914 0.012 0.000 2.697 254 V HA 0.426 4.546 4.120 0.000 0.000 0.296 254 V C -0.767 175.330 176.094 0.004 0.000 1.140 254 V CA -0.789 61.517 62.300 0.009 0.000 0.921 254 V CB 1.531 33.364 31.823 0.017 0.000 1.036 254 V HN 0.506 nan 8.190 nan 0.000 0.438 255 E N 2.096 122.295 120.200 -0.003 0.000 2.349 255 E HA 0.490 4.840 4.350 0.000 0.000 0.262 255 E C 1.404 177.994 176.600 -0.018 0.000 1.088 255 E CA 0.659 57.054 56.400 -0.007 0.000 0.899 255 E CB 1.176 30.870 29.700 -0.009 0.000 1.044 255 E HN 0.698 nan 8.360 nan 0.000 0.420 256 G N 1.335 110.121 108.800 -0.024 0.000 2.469 256 G HA2 -0.365 3.595 3.960 0.000 0.000 0.219 256 G HA3 -0.365 3.595 3.960 0.000 0.000 0.219 256 G C 1.264 176.132 174.900 -0.054 0.000 1.150 256 G CA 0.969 46.041 45.100 -0.047 0.000 0.763 256 G HN 0.604 nan 8.290 nan 0.000 0.561 257 E N 1.080 121.257 120.200 -0.038 0.000 2.082 257 E HA -0.320 4.030 4.350 0.000 0.000 0.215 257 E C 2.764 179.340 176.600 -0.040 0.000 1.048 257 E CA 1.981 58.359 56.400 -0.036 0.000 0.869 257 E CB -0.601 29.085 29.700 -0.025 0.000 0.773 257 E HN 0.324 nan 8.360 nan 0.000 0.466 258 A N 1.153 123.954 122.820 -0.032 0.000 1.845 258 A HA -0.166 4.154 4.320 0.000 0.000 0.215 258 A C 2.610 180.169 177.584 -0.042 0.000 1.195 258 A CA 1.846 53.866 52.037 -0.029 0.000 0.616 258 A CB -0.940 18.050 19.000 -0.017 0.000 0.832 258 A HN 0.336 nan 8.150 nan 0.000 0.443 259 L N -0.623 120.570 121.223 -0.050 0.000 1.971 259 L HA -0.284 4.056 4.340 0.000 0.000 0.215 259 L C 3.104 179.898 176.870 -0.126 0.000 1.072 259 L CA 1.455 56.248 54.840 -0.078 0.000 0.758 259 L CB -1.062 40.948 42.059 -0.083 0.000 0.889 259 L HN 0.468 nan 8.230 nan 0.000 0.433 260 A N -0.107 122.629 122.820 -0.141 0.000 1.870 260 A HA -0.392 3.928 4.320 0.000 0.000 0.219 260 A C 2.428 179.938 177.584 -0.124 0.000 1.286 260 A CA 3.397 55.336 52.037 -0.163 0.000 0.682 260 A CB -1.506 17.424 19.000 -0.116 0.000 0.844 260 A HN 0.487 nan 8.150 nan 0.000 0.460 261 T N -1.137 113.368 114.554 -0.080 0.000 2.653 261 T HA -0.221 4.129 4.350 0.000 0.000 0.268 261 T C 1.797 176.464 174.700 -0.055 0.000 1.035 261 T CA 2.075 64.140 62.100 -0.057 0.000 1.154 261 T CB -0.543 68.301 68.868 -0.040 0.000 0.862 261 T HN 0.483 nan 8.240 nan 0.000 0.441 262 L N 1.323 122.513 121.223 -0.054 0.000 2.081 262 L HA -0.041 4.299 4.340 0.000 0.000 0.212 262 L C 2.462 179.303 176.870 -0.047 0.000 1.080 262 L CA 1.632 56.448 54.840 -0.040 0.000 0.754 262 L CB -0.997 41.042 42.059 -0.033 0.000 0.893 262 L HN 0.254 nan 8.230 nan 0.000 0.433 263 V N -0.867 118.991 119.914 -0.092 0.000 2.221 263 V HA -0.351 3.769 4.120 0.000 0.000 0.244 263 V C 2.440 178.504 176.094 -0.051 0.000 1.043 263 V CA 2.129 64.368 62.300 -0.103 0.000 0.996 263 V CB -0.972 30.711 31.823 -0.234 0.000 0.636 263 V HN 0.334 nan 8.190 nan 0.000 0.454 264 V N 0.795 120.675 119.914 -0.057 0.000 2.688 264 V HA -0.252 3.868 4.120 0.000 0.000 0.256 264 V C 2.272 178.357 176.094 -0.014 0.000 1.084 264 V CA 1.901 64.184 62.300 -0.028 0.000 1.103 264 V CB -1.107 30.697 31.823 -0.032 0.000 0.688 264 V HN 0.554 nan 8.190 nan 0.000 0.480 265 N N 0.973 119.664 118.700 -0.016 0.000 2.039 265 N HA -0.157 4.583 4.740 0.000 0.000 0.193 265 N C 2.209 177.722 175.510 0.005 0.000 1.044 265 N CA 2.416 55.463 53.050 -0.005 0.000 0.847 265 N CB -0.704 37.780 38.487 -0.005 0.000 1.030 265 N HN 0.698 nan 8.380 nan 0.000 0.422 266 T N -0.653 113.906 114.554 0.009 0.000 2.759 266 T HA -0.136 4.214 4.350 0.000 0.000 0.269 266 T C 2.049 176.762 174.700 0.021 0.000 1.042 266 T CA 1.104 63.216 62.100 0.020 0.000 1.140 266 T CB -0.155 68.729 68.868 0.027 0.000 0.864 266 T HN -0.075 nan 8.240 nan 0.000 0.455 267 M N 1.987 121.597 119.600 0.016 0.000 2.139 267 M HA 0.129 4.609 4.480 0.000 0.000 0.260 267 M C 3.143 179.452 176.300 0.015 0.000 1.078 267 M CA 2.503 57.815 55.300 0.019 0.000 1.106 267 M CB -1.245 31.365 32.600 0.015 0.000 1.275 267 M HN 0.388 nan 8.290 nan 0.000 0.425 268 R N 0.157 120.662 120.500 0.009 0.000 2.332 268 R HA 0.033 4.373 4.340 0.000 0.000 0.239 268 R C 1.762 178.069 176.300 0.010 0.000 1.160 268 R CA 1.928 58.033 56.100 0.008 0.000 1.020 268 R CB -2.288 28.015 30.300 0.004 0.000 0.859 268 R HN 0.974 nan 8.270 nan 0.000 0.478 269 G N -1.235 107.573 108.800 0.013 0.000 2.157 269 G HA2 -0.262 3.698 3.960 0.000 0.000 0.239 269 G HA3 -0.262 3.698 3.960 0.000 0.000 0.239 269 G C 1.113 176.022 174.900 0.016 0.000 0.982 269 G CA 0.406 45.515 45.100 0.015 0.000 0.650 269 G HN 0.547 nan 8.290 nan 0.000 0.527 270 I N -0.130 120.448 120.570 0.014 0.000 2.163 270 I HA 0.012 4.182 4.170 0.000 0.000 0.243 270 I C 1.285 177.415 176.117 0.020 0.000 1.085 270 I CA 2.086 63.394 61.300 0.014 0.000 1.347 270 I CB -0.245 37.760 38.000 0.009 0.000 1.044 270 I HN 0.575 nan 8.210 nan 0.000 0.408 271 V N -1.878 118.050 119.914 0.023 0.000 2.663 271 V HA 0.316 4.436 4.120 0.000 0.000 0.286 271 V C -0.706 175.408 176.094 0.034 0.000 1.085 271 V CA -1.172 61.148 62.300 0.033 0.000 0.916 271 V CB 0.951 32.795 31.823 0.034 0.000 1.039 271 V HN 0.069 nan 8.190 nan 0.000 0.453 272 K N 3.420 123.842 120.400 0.037 0.000 2.363 272 K HA 0.666 4.986 4.320 0.000 0.000 0.289 272 K C -0.514 176.114 176.600 0.046 0.000 1.063 272 K CA 0.049 56.358 56.287 0.038 0.000 0.967 272 K CB 1.251 33.770 32.500 0.032 0.000 0.987 272 K HN 0.689 nan 8.250 nan 0.000 0.473 273 V N 0.665 120.608 119.914 0.048 0.000 3.203 273 V HA 0.849 4.969 4.120 0.000 0.000 0.305 273 V C -1.190 174.942 176.094 0.062 0.000 1.361 273 V CA -1.061 61.273 62.300 0.056 0.000 1.066 273 V CB 2.071 33.926 31.823 0.053 0.000 1.085 273 V HN 0.846 nan 8.190 nan 0.000 0.456 274 A N -0.017 122.846 122.820 0.071 0.000 2.549 274 A HA 0.943 5.263 4.320 0.000 0.000 0.297 274 A C -1.114 176.527 177.584 0.096 0.000 0.983 274 A CA 0.126 52.215 52.037 0.086 0.000 0.654 274 A CB 0.724 19.799 19.000 0.126 0.000 1.319 274 A HN 2.384 nan 8.150 nan 0.000 0.428 275 A N -0.452 122.431 122.820 0.105 0.000 2.532 275 A HA 1.048 5.368 4.320 0.000 0.000 0.290 275 A C -0.493 177.176 177.584 0.143 0.000 1.143 275 A CA -0.124 51.979 52.037 0.110 0.000 0.728 275 A CB 1.414 20.461 19.000 0.079 0.000 1.317 275 A HN 2.482 nan 8.150 nan 0.000 0.414 276 V N -1.819 118.183 119.914 0.147 0.000 3.048 276 V HA 0.632 4.752 4.120 0.000 0.000 0.303 276 V C -0.488 175.684 176.094 0.129 0.000 1.214 276 V CA -0.972 61.430 62.300 0.169 0.000 0.984 276 V CB 1.299 33.266 31.823 0.240 0.000 1.054 276 V HN 1.145 nan 8.190 nan 0.000 0.430 277 K N 2.232 122.677 120.400 0.076 0.000 2.276 277 K HA 0.662 4.982 4.320 0.000 0.000 0.259 277 K C 0.665 177.213 176.600 -0.087 0.000 1.001 277 K CA 0.394 56.684 56.287 0.005 0.000 0.927 277 K CB 1.245 33.737 32.500 -0.013 0.000 0.969 277 K HN 1.310 nan 8.250 nan 0.000 0.490 278 A N 4.063 126.815 122.820 -0.114 0.000 2.261 278 A HA 0.158 4.478 4.320 0.000 0.000 0.275 278 A C -1.714 175.647 177.584 -0.372 0.000 1.246 278 A CA -0.878 51.033 52.037 -0.209 0.000 0.810 278 A CB -0.778 18.157 19.000 -0.108 0.000 1.168 278 A HN 0.747 nan 8.150 nan 0.000 0.506 279 P HA -0.040 nan 4.420 nan 0.000 0.201 279 P C 1.138 178.329 177.300 -0.182 0.000 1.046 279 P CA 2.407 65.306 63.100 -0.334 0.000 0.942 279 P CB 0.041 31.636 31.700 -0.175 0.000 0.733 280 G N -3.124 105.629 108.800 -0.078 0.000 2.916 280 G HA2 0.164 4.124 3.960 0.000 0.000 0.144 280 G HA3 0.164 4.124 3.960 0.000 0.000 0.144 280 G C -0.752 174.189 174.900 0.068 0.000 1.484 280 G CA -0.088 45.011 45.100 -0.002 0.000 0.984 280 G HN 0.225 nan 8.290 nan 0.000 0.720 281 F N 2.687 122.606 119.950 -0.051 0.000 2.406 281 F HA 0.552 5.079 4.527 0.000 0.000 0.327 281 F C 1.588 177.364 175.800 -0.041 0.000 1.153 281 F CA 0.253 58.229 58.000 -0.041 0.000 1.218 281 F CB 1.370 40.348 39.000 -0.038 0.000 1.215 281 F HN 0.390 nan 8.300 nan 0.000 0.570 282 G N 2.041 110.178 108.800 -1.104 0.000 2.777 282 G HA2 -0.332 3.628 3.960 0.000 0.000 0.217 282 G HA3 -0.332 3.628 3.960 0.000 0.000 0.217 282 G C 1.089 175.716 174.900 -0.454 0.000 1.295 282 G CA 1.180 45.801 45.100 -0.797 0.000 0.800 282 G HN 0.753 nan 8.290 nan 0.000 0.637 283 D N 0.050 120.195 120.400 -0.424 0.000 2.354 283 D HA -0.062 4.578 4.640 0.000 0.000 0.216 283 D C 2.164 178.476 176.300 0.020 0.000 0.970 283 D CA 0.560 54.518 54.000 -0.071 0.000 0.905 283 D CB 0.069 40.922 40.800 0.087 0.000 0.903 283 D HN 0.399 nan 8.370 nan 0.000 0.508 284 R N 1.219 121.754 120.500 0.059 0.000 2.036 284 R HA -0.061 4.279 4.340 0.000 0.000 0.216 284 R C 2.513 178.811 176.300 -0.003 0.000 1.241 284 R CA 0.550 56.691 56.100 0.069 0.000 0.964 284 R CB 0.022 30.408 30.300 0.143 0.000 0.828 284 R HN 0.004 nan 8.270 nan 0.000 0.468 285 R N 1.176 121.656 120.500 -0.032 0.000 2.168 285 R HA -0.249 4.091 4.340 0.000 0.000 0.242 285 R C 2.126 178.399 176.300 -0.045 0.000 1.123 285 R CA 2.338 58.402 56.100 -0.060 0.000 0.928 285 R CB -0.932 29.316 30.300 -0.086 0.000 0.873 285 R HN 0.273 nan 8.270 nan 0.000 0.434 286 K N 0.778 121.142 120.400 -0.060 0.000 2.034 286 K HA -0.179 4.141 4.320 0.000 0.000 0.214 286 K C 2.469 179.055 176.600 -0.024 0.000 1.051 286 K CA 1.838 58.097 56.287 -0.047 0.000 0.931 286 K CB -0.499 31.959 32.500 -0.070 0.000 0.715 286 K HN 0.426 nan 8.250 nan 0.000 0.446 287 A N 1.343 124.151 122.820 -0.021 0.000 1.997 287 A HA -0.160 4.160 4.320 0.000 0.000 0.221 287 A C 1.330 178.917 177.584 0.005 0.000 1.172 287 A CA 1.433 53.467 52.037 -0.005 0.000 0.645 287 A CB -0.424 18.577 19.000 0.001 0.000 0.813 287 A HN 0.269 nan 8.150 nan 0.000 0.454 288 M N -0.249 119.355 119.600 0.008 0.000 2.268 288 M HA 0.493 4.973 4.480 0.000 0.000 0.340 288 M C -0.231 176.092 176.300 0.037 0.000 1.099 288 M CA 0.076 55.392 55.300 0.027 0.000 1.053 288 M CB 0.851 33.472 32.600 0.035 0.000 1.284 288 M HN 0.297 nan 8.290 nan 0.000 0.410 289 L N -0.409 120.836 121.223 0.037 0.000 1.589 289 L HA -0.007 4.333 4.340 0.000 0.000 0.161 289 L C 1.586 178.479 176.870 0.038 0.000 1.300 289 L CA 0.077 54.944 54.840 0.044 0.000 1.196 289 L CB -0.220 41.854 42.059 0.026 0.000 2.497 289 L HN 0.388 nan 8.230 nan 0.000 0.492 290 Q N 1.758 121.573 119.800 0.025 0.000 2.062 290 Q HA -0.260 4.080 4.340 0.000 0.000 0.209 290 Q C 1.390 177.405 176.000 0.026 0.000 0.996 290 Q CA 2.481 58.297 55.803 0.021 0.000 0.859 290 Q CB -0.887 27.860 28.738 0.014 0.000 0.920 290 Q HN 0.704 nan 8.270 nan 0.000 0.415 291 D N 0.763 121.180 120.400 0.028 0.000 2.126 291 D HA -0.232 4.408 4.640 0.000 0.000 0.190 291 D C 1.673 177.993 176.300 0.034 0.000 1.001 291 D CA 1.755 55.772 54.000 0.030 0.000 0.841 291 D CB -0.611 40.209 40.800 0.034 0.000 0.949 291 D HN 0.361 nan 8.370 nan 0.000 0.446 292 I N 0.861 121.459 120.570 0.047 0.000 2.099 292 I HA -0.279 3.891 4.170 0.000 0.000 0.239 292 I C 2.703 178.845 176.117 0.041 0.000 1.066 292 I CA 1.293 62.625 61.300 0.052 0.000 1.324 292 I CB -0.647 37.402 38.000 0.081 0.000 1.037 292 I HN 0.162 nan 8.210 nan 0.000 0.401 293 A N 1.449 124.294 122.820 0.041 0.000 1.836 293 A HA -0.303 4.018 4.320 0.000 0.000 0.215 293 A C 2.474 180.076 177.584 0.031 0.000 1.214 293 A CA 3.411 55.471 52.037 0.037 0.000 0.636 293 A CB -1.622 17.397 19.000 0.032 0.000 0.847 293 A HN 0.540 nan 8.150 nan 0.000 0.451 294 T N -1.175 113.394 114.554 0.026 0.000 2.755 294 T HA -0.286 4.064 4.350 0.000 0.000 0.266 294 T C 1.754 176.466 174.700 0.020 0.000 1.041 294 T CA 1.877 63.990 62.100 0.021 0.000 1.147 294 T CB -0.798 68.081 68.868 0.018 0.000 0.847 294 T HN 0.388 nan 8.240 nan 0.000 0.478 295 L N 1.498 122.734 121.223 0.021 0.000 1.973 295 L HA -0.059 4.281 4.340 0.000 0.000 0.208 295 L C 2.918 179.797 176.870 0.015 0.000 1.073 295 L CA 2.143 56.992 54.840 0.016 0.000 0.746 295 L CB -0.788 41.280 42.059 0.014 0.000 0.891 295 L HN 0.557 nan 8.230 nan 0.000 0.433 296 T N -2.709 111.857 114.554 0.020 0.000 3.160 296 T HA 0.145 4.495 4.350 0.000 0.000 0.257 296 T C 1.157 175.878 174.700 0.035 0.000 1.147 296 T CA 0.383 62.496 62.100 0.022 0.000 1.064 296 T CB -0.332 68.552 68.868 0.027 0.000 0.949 296 T HN 0.707 nan 8.240 nan 0.000 0.526 297 G N 0.267 109.087 108.800 0.033 0.000 2.291 297 G HA2 0.108 4.068 3.960 0.000 0.000 0.271 297 G HA3 0.108 4.068 3.960 0.000 0.000 0.271 297 G C 0.173 175.101 174.900 0.047 0.000 1.099 297 G CA -0.369 44.753 45.100 0.037 0.000 0.919 297 G HN 1.001 nan 8.290 nan 0.000 0.496 298 G N -1.367 107.459 108.800 0.043 0.000 2.552 298 G HA2 0.755 4.715 3.960 0.000 0.000 0.324 298 G HA3 0.755 4.715 3.960 0.000 0.000 0.324 298 G C -0.351 174.567 174.900 0.029 0.000 1.217 298 G CA 0.002 45.129 45.100 0.045 0.000 0.989 298 G HN 0.646 nan 8.290 nan 0.000 0.490 299 T N 1.079 115.647 114.554 0.023 0.000 2.912 299 T HA 0.371 4.721 4.350 0.000 0.000 0.326 299 T C 0.378 175.085 174.700 0.012 0.000 1.080 299 T CA -0.234 61.874 62.100 0.013 0.000 1.000 299 T CB 0.968 69.838 68.868 0.004 0.000 1.008 299 T HN 0.382 nan 8.240 nan 0.000 0.473 300 V N 4.286 124.208 119.914 0.013 0.000 2.928 300 V HA 0.075 4.195 4.120 0.000 0.000 0.307 300 V C 0.791 176.887 176.094 0.004 0.000 1.105 300 V CA 0.022 62.329 62.300 0.011 0.000 1.223 300 V CB 0.260 32.088 31.823 0.009 0.000 0.930 300 V HN 0.760 nan 8.190 nan 0.000 0.499 301 I N 4.005 124.576 120.570 0.002 0.000 2.287 301 I HA 0.116 4.286 4.170 0.000 0.000 0.290 301 I C 0.866 176.978 176.117 -0.009 0.000 1.069 301 I CA -0.016 61.282 61.300 -0.004 0.000 1.237 301 I CB 1.189 39.186 38.000 -0.005 0.000 1.418 301 I HN 0.795 nan 8.210 nan 0.000 0.481 302 S N 4.517 120.211 115.700 -0.010 0.000 3.870 302 S HA -0.028 4.442 4.470 0.000 0.000 0.198 302 S C 1.350 175.941 174.600 -0.015 0.000 1.336 302 S CA -0.394 57.798 58.200 -0.013 0.000 1.049 302 S CB -0.196 62.998 63.200 -0.011 0.000 1.412 302 S HN 0.679 nan 8.310 nan 0.000 0.448 303 E N 1.922 122.112 120.200 -0.016 0.000 2.301 303 E HA -0.268 4.082 4.350 0.000 0.000 0.202 303 E C 1.010 177.598 176.600 -0.019 0.000 1.017 303 E CA 1.600 57.990 56.400 -0.017 0.000 0.831 303 E CB -0.000 29.688 29.700 -0.019 0.000 0.742 303 E HN 0.907 nan 8.360 nan 0.000 0.491 304 E N -0.820 119.368 120.200 -0.021 0.000 2.216 304 E HA 0.028 4.378 4.350 0.000 0.000 0.192 304 E C 0.911 177.501 176.600 -0.017 0.000 0.973 304 E CA 0.037 56.424 56.400 -0.021 0.000 0.851 304 E CB 0.299 29.983 29.700 -0.027 0.000 0.804 304 E HN 0.133 nan 8.360 nan 0.000 0.477 305 I N -0.232 120.329 120.570 -0.015 0.000 4.760 305 I HA 0.132 4.302 4.170 0.000 0.000 0.197 305 I C 1.602 177.712 176.117 -0.011 0.000 1.545 305 I CA -0.181 61.111 61.300 -0.013 0.000 1.246 305 I CB -0.490 37.503 38.000 -0.011 0.000 1.667 305 I HN -0.116 nan 8.210 nan 0.000 0.669 306 G N 1.134 109.928 108.800 -0.010 0.000 3.325 306 G HA2 0.352 4.312 3.960 0.000 0.000 0.242 306 G HA3 0.352 4.312 3.960 0.000 0.000 0.242 306 G C -0.098 174.796 174.900 -0.010 0.000 1.120 306 G CA 0.239 45.334 45.100 -0.009 0.000 1.778 306 G HN 0.248 nan 8.290 nan 0.000 0.610 307 M N -0.912 118.681 119.600 -0.011 0.000 2.644 307 M HA 0.461 4.941 4.480 0.000 0.000 0.273 307 M C -0.935 175.357 176.300 -0.012 0.000 1.253 307 M CA -0.652 54.641 55.300 -0.011 0.000 0.852 307 M CB 2.608 35.202 32.600 -0.011 0.000 1.708 307 M HN 0.167 nan 8.290 nan 0.000 0.471 308 E N -0.091 120.102 120.200 -0.013 0.000 2.433 308 E HA 0.504 4.854 4.350 0.000 0.000 0.264 308 E C -0.700 175.892 176.600 -0.013 0.000 0.960 308 E CA -0.937 55.455 56.400 -0.013 0.000 0.866 308 E CB 1.247 30.939 29.700 -0.012 0.000 1.615 308 E HN 0.298 nan 8.360 nan 0.000 0.442 309 L N 0.973 122.189 121.223 -0.013 0.000 1.915 309 L HA -0.174 4.166 4.340 0.000 0.000 0.240 309 L C 1.873 178.734 176.870 -0.015 0.000 1.054 309 L CA 1.457 56.289 54.840 -0.013 0.000 1.524 309 L CB -0.922 41.130 42.059 -0.012 0.000 1.281 309 L HN 0.559 nan 8.230 nan 0.000 0.686 310 E N -0.035 120.155 120.200 -0.016 0.000 2.200 310 E HA -0.246 4.104 4.350 0.000 0.000 0.211 310 E C 0.912 177.500 176.600 -0.021 0.000 1.048 310 E CA 1.173 57.562 56.400 -0.019 0.000 0.851 310 E CB -0.622 29.067 29.700 -0.018 0.000 0.747 310 E HN 0.137 nan 8.360 nan 0.000 0.462 311 K N 1.351 121.740 120.400 -0.018 0.000 2.049 311 K HA 0.086 4.406 4.320 0.000 0.000 0.246 311 K C -1.021 175.567 176.600 -0.020 0.000 1.240 311 K CA 0.932 57.208 56.287 -0.018 0.000 1.305 311 K CB -1.256 31.235 32.500 -0.015 0.000 0.861 311 K HN 0.212 nan 8.250 nan 0.000 0.407 312 A N 2.533 125.338 122.820 -0.025 0.000 2.436 312 A HA 0.216 4.536 4.320 0.000 0.000 0.295 312 A C -0.600 176.958 177.584 -0.043 0.000 0.971 312 A CA -0.803 51.216 52.037 -0.030 0.000 0.803 312 A CB 0.237 19.221 19.000 -0.027 0.000 1.045 312 A HN 0.375 nan 8.150 nan 0.000 0.363 313 T N 3.139 117.664 114.554 -0.049 0.000 2.922 313 T HA 0.460 4.810 4.350 0.000 0.000 0.285 313 T C 1.899 176.535 174.700 -0.106 0.000 1.005 313 T CA 0.096 62.155 62.100 -0.068 0.000 1.061 313 T CB 0.719 69.552 68.868 -0.058 0.000 1.007 313 T HN 1.556 nan 8.240 nan 0.000 0.502 314 L N 1.249 122.380 121.223 -0.152 0.000 2.189 314 L HA -0.112 4.228 4.340 0.000 0.000 0.214 314 L C 1.891 178.584 176.870 -0.296 0.000 1.097 314 L CA 1.518 56.192 54.840 -0.276 0.000 0.764 314 L CB -1.637 40.218 42.059 -0.339 0.000 0.900 314 L HN 0.665 nan 8.230 nan 0.000 0.436 315 E N -0.692 119.409 120.200 -0.166 0.000 2.358 315 E HA -0.126 4.224 4.350 0.000 0.000 0.195 315 E C 1.473 178.044 176.600 -0.049 0.000 1.010 315 E CA 0.973 57.316 56.400 -0.095 0.000 0.856 315 E CB -0.876 28.795 29.700 -0.049 0.000 0.795 315 E HN 0.538 nan 8.360 nan 0.000 0.504 316 D N 0.936 121.302 120.400 -0.057 0.000 2.178 316 D HA -0.038 4.603 4.640 0.000 0.000 0.202 316 D C 0.732 177.030 176.300 -0.003 0.000 0.974 316 D CA 0.423 54.409 54.000 -0.024 0.000 0.841 316 D CB -0.010 40.774 40.800 -0.027 0.000 0.953 316 D HN 0.258 nan 8.370 nan 0.000 0.478 317 L N 0.681 121.893 121.223 -0.019 0.000 2.503 317 L HA 0.098 4.438 4.340 0.000 0.000 0.287 317 L C 1.364 178.305 176.870 0.118 0.000 1.252 317 L CA -0.038 54.831 54.840 0.048 0.000 0.835 317 L CB 0.191 42.273 42.059 0.038 0.000 1.099 317 L HN -0.070 nan 8.230 nan 0.000 0.516 318 G N 0.567 109.447 108.800 0.134 0.000 2.437 318 G HA2 0.570 4.530 3.960 0.000 0.000 0.319 318 G HA3 0.570 4.530 3.960 0.000 0.000 0.319 318 G C -1.078 173.914 174.900 0.154 0.000 1.158 318 G CA -0.391 44.779 45.100 0.117 0.000 0.899 318 G HN 0.508 nan 8.290 nan 0.000 0.502 319 Q N -0.962 118.893 119.800 0.091 0.000 2.365 319 Q HA 0.744 5.084 4.340 0.000 0.000 0.269 319 Q C -0.254 175.732 176.000 -0.024 0.000 1.061 319 Q CA -0.354 55.458 55.803 0.015 0.000 0.816 319 Q CB 2.348 31.084 28.738 -0.003 0.000 1.325 319 Q HN 0.894 nan 8.270 nan 0.000 0.446 320 A N 1.172 123.953 122.820 -0.066 0.000 2.566 320 A HA 0.517 4.837 4.320 0.000 0.000 0.292 320 A C -0.078 177.459 177.584 -0.077 0.000 1.112 320 A CA -0.708 51.295 52.037 -0.057 0.000 0.707 320 A CB 1.180 20.153 19.000 -0.045 0.000 1.302 320 A HN 0.648 nan 8.150 nan 0.000 0.409 321 K N -0.239 120.124 120.400 -0.062 0.000 2.001 321 K HA -0.089 4.231 4.320 0.000 0.000 0.214 321 K C 0.995 177.554 176.600 -0.067 0.000 1.050 321 K CA 1.906 58.156 56.287 -0.062 0.000 0.934 321 K CB 0.045 32.517 32.500 -0.048 0.000 0.718 321 K HN 0.617 nan 8.250 nan 0.000 0.443 322 R N -0.837 119.626 120.500 -0.060 0.000 2.780 322 R HA 0.206 4.546 4.340 0.000 0.000 0.280 322 R C -1.995 174.272 176.300 -0.055 0.000 1.016 322 R CA -0.552 55.514 56.100 -0.057 0.000 0.854 322 R CB 1.327 31.599 30.300 -0.048 0.000 1.293 322 R HN 0.010 nan 8.270 nan 0.000 0.483 323 V N -0.856 119.028 119.914 -0.050 0.000 2.962 323 V HA 0.847 4.967 4.120 0.000 0.000 0.313 323 V C -1.219 174.841 176.094 -0.056 0.000 1.099 323 V CA -0.683 61.582 62.300 -0.060 0.000 0.971 323 V CB 2.110 33.901 31.823 -0.053 0.000 1.028 323 V HN 0.415 nan 8.190 nan 0.000 0.430 324 V N 4.173 124.042 119.914 -0.076 0.000 2.483 324 V HA 0.702 4.822 4.120 0.000 0.000 0.297 324 V C -0.774 175.259 176.094 -0.101 0.000 1.027 324 V CA -0.146 62.108 62.300 -0.077 0.000 0.855 324 V CB 1.290 33.069 31.823 -0.074 0.000 0.995 324 V HN 0.834 nan 8.190 nan 0.000 0.424 325 I N 5.102 125.603 120.570 -0.115 0.000 2.865 325 I HA 0.621 4.791 4.170 0.000 0.000 0.302 325 I C -0.066 175.859 176.117 -0.320 0.000 1.140 325 I CA -0.341 60.854 61.300 -0.175 0.000 1.021 325 I CB 2.361 40.284 38.000 -0.128 0.000 1.233 325 I HN 0.759 nan 8.210 nan 0.000 0.427 326 N N 2.489 120.958 118.700 -0.386 0.000 3.455 326 N HA 0.378 5.118 4.740 0.000 0.000 0.358 326 N C -0.167 174.964 175.510 -0.630 0.000 1.580 326 N CA -0.649 52.105 53.050 -0.493 0.000 0.692 326 N CB 0.627 38.980 38.487 -0.224 0.000 1.978 326 N HN 0.237 nan 8.380 nan 0.000 0.651 327 K N -0.369 119.843 120.400 -0.313 0.000 2.458 327 K HA 0.273 4.593 4.320 0.000 0.000 0.194 327 K C -0.498 176.115 176.600 0.022 0.000 1.024 327 K CA 0.435 56.699 56.287 -0.038 0.000 1.108 327 K CB 0.155 32.729 32.500 0.123 0.000 0.846 327 K HN 0.406 nan 8.250 nan 0.000 0.518 328 D N -1.177 119.211 120.400 -0.020 0.000 2.430 328 D HA 0.068 4.708 4.640 0.000 0.000 0.289 328 D C -0.409 175.922 176.300 0.052 0.000 1.215 328 D CA 0.263 54.281 54.000 0.030 0.000 0.838 328 D CB 1.249 42.063 40.800 0.024 0.000 1.290 328 D HN -0.069 nan 8.370 nan 0.000 0.521 329 T N 0.038 114.603 114.554 0.017 0.000 2.894 329 T HA 0.510 4.860 4.350 0.000 0.000 0.309 329 T C -0.704 173.986 174.700 -0.016 0.000 1.208 329 T CA -0.331 61.797 62.100 0.047 0.000 1.016 329 T CB 2.846 71.719 68.868 0.009 0.000 1.192 329 T HN -0.307 nan 8.240 nan 0.000 0.491 330 T N 2.045 116.563 114.554 -0.060 0.000 2.900 330 T HA 0.804 5.154 4.350 0.000 0.000 0.295 330 T C -0.904 173.567 174.700 -0.381 0.000 1.044 330 T CA -0.614 61.355 62.100 -0.217 0.000 0.995 330 T CB 1.886 70.622 68.868 -0.220 0.000 1.072 330 T HN 0.646 nan 8.240 nan 0.000 0.473 331 T N 2.116 116.505 114.554 -0.275 0.000 2.982 331 T HA 0.521 4.871 4.350 0.000 0.000 0.321 331 T C -0.839 173.755 174.700 -0.177 0.000 1.229 331 T CA -0.580 61.374 62.100 -0.243 0.000 1.044 331 T CB 1.057 69.831 68.868 -0.157 0.000 1.184 331 T HN 0.453 nan 8.240 nan 0.000 0.477 332 I N 3.152 123.625 120.570 -0.162 0.000 2.339 332 I HA 0.348 4.518 4.170 0.000 0.000 0.290 332 I C 1.345 177.414 176.117 -0.080 0.000 0.994 332 I CA -0.736 60.498 61.300 -0.109 0.000 1.191 332 I CB 1.480 39.422 38.000 -0.096 0.000 1.343 332 I HN 0.694 nan 8.210 nan 0.000 0.458 333 I N 3.345 123.875 120.570 -0.066 0.000 2.179 333 I HA -0.158 4.012 4.170 0.000 0.000 0.242 333 I C 0.314 176.404 176.117 -0.045 0.000 1.088 333 I CA 1.566 62.835 61.300 -0.053 0.000 1.357 333 I CB -0.017 37.954 38.000 -0.048 0.000 1.051 333 I HN 0.666 nan 8.210 nan 0.000 0.409 334 D N -0.205 120.169 120.400 -0.044 0.000 2.085 334 D HA 0.146 4.786 4.640 0.000 0.000 0.147 334 D C -0.621 175.660 176.300 -0.031 0.000 1.121 334 D CA -0.087 53.893 54.000 -0.034 0.000 0.941 334 D CB 0.520 41.303 40.800 -0.029 0.000 2.846 334 D HN 0.120 nan 8.370 nan 0.000 0.517 335 G N 2.030 110.816 108.800 -0.024 0.000 2.350 335 G HA2 0.453 4.413 3.960 0.000 0.000 0.306 335 G HA3 0.453 4.413 3.960 0.000 0.000 0.306 335 G C 0.402 175.298 174.900 -0.007 0.000 1.094 335 G CA -0.459 44.632 45.100 -0.015 0.000 0.953 335 G HN 0.386 nan 8.290 nan 0.000 0.420 336 V N 2.599 122.508 119.914 -0.008 0.000 2.442 336 V HA 0.341 4.461 4.120 0.000 0.000 0.272 336 V C 1.121 177.219 176.094 0.008 0.000 0.989 336 V CA 0.822 63.121 62.300 -0.002 0.000 1.123 336 V CB -0.200 31.622 31.823 -0.003 0.000 1.008 336 V HN 0.833 nan 8.190 nan 0.000 0.469 337 G N 3.846 112.650 108.800 0.006 0.000 2.744 337 G HA2 0.490 4.450 3.960 0.000 0.000 0.286 337 G HA3 0.490 4.450 3.960 0.000 0.000 0.286 337 G C -0.621 174.284 174.900 0.007 0.000 1.497 337 G CA -0.668 44.439 45.100 0.010 0.000 1.070 337 G HN 0.632 nan 8.290 nan 0.000 0.539 338 E N 1.433 121.638 120.200 0.008 0.000 2.534 338 E HA -0.050 4.300 4.350 0.000 0.000 0.264 338 E C 0.480 177.083 176.600 0.006 0.000 0.981 338 E CA 0.217 56.621 56.400 0.006 0.000 0.948 338 E CB 1.171 30.875 29.700 0.007 0.000 0.934 338 E HN 0.498 nan 8.360 nan 0.000 0.459 339 E N 1.816 122.018 120.200 0.004 0.000 2.204 339 E HA -0.194 4.156 4.350 0.000 0.000 0.195 339 E C 1.781 178.384 176.600 0.005 0.000 0.990 339 E CA 1.201 57.603 56.400 0.004 0.000 0.821 339 E CB -0.274 29.427 29.700 0.003 0.000 0.750 339 E HN 0.606 nan 8.360 nan 0.000 0.477 340 A N 1.108 123.931 122.820 0.005 0.000 1.917 340 A HA -0.180 4.140 4.320 0.000 0.000 0.219 340 A C 2.358 179.945 177.584 0.006 0.000 1.182 340 A CA 2.213 54.253 52.037 0.005 0.000 0.633 340 A CB -0.854 18.149 19.000 0.005 0.000 0.819 340 A HN 0.315 nan 8.150 nan 0.000 0.448 341 A N -0.092 122.733 122.820 0.007 0.000 1.854 341 A HA 0.023 4.343 4.320 0.000 0.000 0.214 341 A C 2.089 179.678 177.584 0.008 0.000 1.192 341 A CA 1.275 53.317 52.037 0.008 0.000 0.611 341 A CB -0.657 18.349 19.000 0.010 0.000 0.832 341 A HN 0.482 nan 8.150 nan 0.000 0.442 342 I N -0.585 119.990 120.570 0.008 0.000 2.053 342 I HA -0.369 3.801 4.170 0.000 0.000 0.227 342 I C 2.647 178.769 176.117 0.007 0.000 1.017 342 I CA 1.939 63.243 61.300 0.007 0.000 1.315 342 I CB -0.791 37.212 38.000 0.006 0.000 1.036 342 I HN 0.273 nan 8.210 nan 0.000 0.386 343 Q N 1.029 120.833 119.800 0.006 0.000 2.325 343 Q HA -0.169 4.171 4.340 0.000 0.000 0.211 343 Q C 2.022 178.026 176.000 0.006 0.000 0.988 343 Q CA 1.713 57.519 55.803 0.006 0.000 0.887 343 Q CB -1.021 27.720 28.738 0.005 0.000 0.915 343 Q HN 0.708 nan 8.270 nan 0.000 0.440 344 G N 0.098 108.902 108.800 0.006 0.000 2.464 344 G HA2 -0.251 3.709 3.960 0.000 0.000 0.214 344 G HA3 -0.251 3.709 3.960 0.000 0.000 0.214 344 G C 1.365 176.269 174.900 0.007 0.000 1.218 344 G CA 0.228 45.332 45.100 0.007 0.000 0.794 344 G HN 0.149 nan 8.290 nan 0.000 0.542 345 R N 0.174 120.679 120.500 0.009 0.000 2.261 345 R HA -0.046 4.294 4.340 0.000 0.000 0.236 345 R C 2.491 178.797 176.300 0.010 0.000 1.141 345 R CA 0.708 56.814 56.100 0.010 0.000 1.001 345 R CB -0.595 29.712 30.300 0.012 0.000 0.866 345 R HN 0.398 nan 8.270 nan 0.000 0.468 346 V N -0.033 119.886 119.914 0.009 0.000 2.374 346 V HA -0.070 4.050 4.120 0.000 0.000 0.241 346 V C 2.492 178.591 176.094 0.008 0.000 1.034 346 V CA 1.419 63.724 62.300 0.009 0.000 1.037 346 V CB -0.864 30.963 31.823 0.008 0.000 0.682 346 V HN 0.250 nan 8.190 nan 0.000 0.463 347 A N 1.424 124.249 122.820 0.007 0.000 1.903 347 A HA -0.348 3.972 4.320 0.000 0.000 0.219 347 A C 2.119 179.707 177.584 0.006 0.000 1.191 347 A CA 2.562 54.602 52.037 0.006 0.000 0.638 347 A CB -0.752 18.251 19.000 0.006 0.000 0.823 347 A HN 0.761 nan 8.150 nan 0.000 0.451 348 Q N 0.015 119.819 119.800 0.007 0.000 2.508 348 Q HA 0.068 4.408 4.340 0.000 0.000 0.214 348 Q C 1.297 177.301 176.000 0.007 0.000 0.979 348 Q CA 1.633 57.440 55.803 0.006 0.000 0.911 348 Q CB -0.760 27.982 28.738 0.006 0.000 0.969 348 Q HN 0.708 nan 8.270 nan 0.000 0.504 349 I N -0.396 120.178 120.570 0.008 0.000 3.226 349 I HA -0.024 4.146 4.170 0.000 0.000 0.277 349 I C 1.736 177.858 176.117 0.008 0.000 1.243 349 I CA -0.115 61.190 61.300 0.008 0.000 1.459 349 I CB -0.095 37.911 38.000 0.009 0.000 1.093 349 I HN 0.130 nan 8.210 nan 0.000 0.453 350 R N 0.883 121.387 120.500 0.008 0.000 2.117 350 R HA -0.239 4.101 4.340 0.000 0.000 0.243 350 R C 2.134 178.439 176.300 0.008 0.000 1.143 350 R CA 1.440 57.545 56.100 0.008 0.000 0.968 350 R CB -0.709 29.595 30.300 0.007 0.000 0.863 350 R HN 0.372 nan 8.270 nan 0.000 0.444 351 Q N 1.219 121.023 119.800 0.007 0.000 2.123 351 Q HA -0.096 4.244 4.340 0.000 0.000 0.199 351 Q C 1.899 177.903 176.000 0.007 0.000 0.966 351 Q CA 1.574 57.381 55.803 0.007 0.000 0.845 351 Q CB -0.093 28.649 28.738 0.006 0.000 0.907 351 Q HN 0.423 nan 8.270 nan 0.000 0.439 352 Q N 0.089 119.893 119.800 0.007 0.000 2.061 352 Q HA -0.160 4.180 4.340 0.000 0.000 0.204 352 Q C 2.076 178.082 176.000 0.009 0.000 0.984 352 Q CA 1.775 57.582 55.803 0.006 0.000 0.846 352 Q CB -0.332 28.410 28.738 0.006 0.000 0.902 352 Q HN 0.428 nan 8.270 nan 0.000 0.421 353 I N 1.527 122.103 120.570 0.010 0.000 2.082 353 I HA -0.291 3.879 4.170 0.000 0.000 0.221 353 I C 1.012 177.137 176.117 0.013 0.000 1.010 353 I CA 1.150 62.457 61.300 0.012 0.000 1.322 353 I CB -0.810 37.197 38.000 0.011 0.000 1.044 353 I HN 0.354 nan 8.210 nan 0.000 0.384 354 E N 2.739 122.947 120.200 0.012 0.000 2.188 354 E HA -0.042 4.308 4.350 0.000 0.000 0.243 354 E C -0.328 176.280 176.600 0.013 0.000 1.269 354 E CA 0.206 56.614 56.400 0.013 0.000 0.979 354 E CB -0.251 29.456 29.700 0.012 0.000 1.076 354 E HN 0.268 nan 8.360 nan 0.000 0.452 355 E N 2.036 122.246 120.200 0.016 0.000 2.266 355 E HA 0.433 4.783 4.350 0.000 0.000 0.268 355 E C -0.496 176.115 176.600 0.019 0.000 0.879 355 E CA -0.693 55.716 56.400 0.016 0.000 0.762 355 E CB 1.629 31.337 29.700 0.015 0.000 1.199 355 E HN 0.361 nan 8.360 nan 0.000 0.422 356 A N 2.880 125.710 122.820 0.018 0.000 2.291 356 A HA 0.114 4.434 4.320 0.000 0.000 0.220 356 A C 0.865 178.463 177.584 0.023 0.000 1.262 356 A CA 0.747 52.796 52.037 0.020 0.000 0.867 356 A CB -0.355 18.655 19.000 0.017 0.000 0.888 356 A HN 0.599 nan 8.150 nan 0.000 0.487 357 T N -2.105 112.464 114.554 0.025 0.000 3.056 357 T HA 0.074 4.424 4.350 0.000 0.000 0.241 357 T C 1.565 176.292 174.700 0.045 0.000 1.006 357 T CA 0.891 63.010 62.100 0.033 0.000 1.115 357 T CB 0.079 68.963 68.868 0.026 0.000 0.939 357 T HN 0.626 nan 8.240 nan 0.000 0.462 358 S N 0.954 116.679 115.700 0.042 0.000 4.077 358 S HA -0.289 4.181 4.470 0.000 0.000 0.529 358 S C 0.212 174.852 174.600 0.066 0.000 1.462 358 S CA 2.017 60.245 58.200 0.047 0.000 3.796 358 S CB -1.754 61.472 63.200 0.043 0.000 1.681 358 S HN 0.667 nan 8.310 nan 0.000 0.458 359 D N 0.312 120.757 120.400 0.074 0.000 2.371 359 D HA 0.265 4.905 4.640 0.000 0.000 0.256 359 D C 0.781 177.193 176.300 0.188 0.000 1.193 359 D CA 0.675 54.731 54.000 0.094 0.000 0.881 359 D CB 0.419 41.256 40.800 0.061 0.000 1.143 359 D HN 0.590 nan 8.370 nan 0.000 0.473 360 Y N 2.746 123.049 120.300 0.005 0.000 3.717 360 Y HA -0.366 4.184 4.550 0.000 0.000 0.389 360 Y C 0.968 176.869 175.900 0.003 0.000 1.263 360 Y CA 1.760 59.861 58.100 0.001 0.000 2.057 360 Y CB -1.625 36.832 38.460 -0.005 0.000 0.874 360 Y HN 0.604 nan 8.280 nan 0.000 0.450 361 D N -0.172 120.304 120.400 0.127 0.000 2.128 361 D HA 0.000 4.640 4.640 0.000 0.000 0.213 361 D C 1.940 178.262 176.300 0.036 0.000 0.983 361 D CA 1.851 55.866 54.000 0.025 0.000 0.889 361 D CB -0.243 40.572 40.800 0.025 0.000 1.018 361 D HN 0.408 nan 8.370 nan 0.000 0.448 362 R N 0.343 120.870 120.500 0.045 0.000 2.355 362 R HA -0.076 4.264 4.340 0.000 0.000 0.219 362 R C 1.767 178.094 176.300 0.045 0.000 1.107 362 R CA 0.756 56.879 56.100 0.037 0.000 1.021 362 R CB -0.167 30.154 30.300 0.034 0.000 0.852 362 R HN 0.504 nan 8.270 nan 0.000 0.475 363 E N 1.105 121.349 120.200 0.073 0.000 2.013 363 E HA -0.088 4.262 4.350 0.000 0.000 0.196 363 E C 1.546 178.188 176.600 0.069 0.000 0.964 363 E CA 0.516 56.966 56.400 0.083 0.000 0.854 363 E CB -0.072 29.717 29.700 0.148 0.000 0.816 363 E HN 0.123 nan 8.360 nan 0.000 0.489 364 K N 1.047 121.499 120.400 0.087 0.000 2.228 364 K HA -0.188 4.132 4.320 0.000 0.000 0.205 364 K C 2.174 178.792 176.600 0.029 0.000 1.045 364 K CA 0.787 57.106 56.287 0.055 0.000 0.931 364 K CB -0.274 32.241 32.500 0.025 0.000 0.727 364 K HN 0.173 nan 8.250 nan 0.000 0.458 365 L N 0.927 122.163 121.223 0.022 0.000 1.925 365 L HA -0.286 4.054 4.340 0.000 0.000 0.215 365 L C 2.160 179.042 176.870 0.020 0.000 1.082 365 L CA 1.500 56.349 54.840 0.015 0.000 0.764 365 L CB -0.261 41.806 42.059 0.012 0.000 0.887 365 L HN 0.093 nan 8.230 nan 0.000 0.432 366 Q N 0.094 119.907 119.800 0.021 0.000 2.290 366 Q HA -0.313 4.027 4.340 0.000 0.000 0.211 366 Q C 1.774 177.786 176.000 0.020 0.000 0.991 366 Q CA 2.023 57.837 55.803 0.018 0.000 0.893 366 Q CB -0.352 28.395 28.738 0.015 0.000 0.913 366 Q HN 0.562 nan 8.270 nan 0.000 0.428 367 E N 0.108 120.324 120.200 0.026 0.000 2.012 367 E HA -0.281 4.069 4.350 0.000 0.000 0.197 367 E C 2.037 178.656 176.600 0.032 0.000 1.007 367 E CA 1.257 57.676 56.400 0.031 0.000 0.816 367 E CB -0.112 29.613 29.700 0.040 0.000 0.762 367 E HN 0.291 nan 8.360 nan 0.000 0.451 368 R N 0.249 120.770 120.500 0.034 0.000 2.094 368 R HA -0.187 4.153 4.340 0.000 0.000 0.239 368 R C 2.380 178.697 176.300 0.027 0.000 1.137 368 R CA 1.962 58.084 56.100 0.037 0.000 0.943 368 R CB -0.553 29.767 30.300 0.035 0.000 0.850 368 R HN 0.186 nan 8.270 nan 0.000 0.433 369 V N 1.291 121.218 119.914 0.022 0.000 2.252 369 V HA -0.364 3.756 4.120 0.000 0.000 0.255 369 V C 2.585 178.688 176.094 0.015 0.000 1.071 369 V CA 2.273 64.583 62.300 0.016 0.000 1.050 369 V CB -1.097 30.735 31.823 0.014 0.000 0.654 369 V HN 0.618 nan 8.190 nan 0.000 0.448 370 A N -0.601 122.228 122.820 0.015 0.000 1.902 370 A HA -0.222 4.098 4.320 0.000 0.000 0.217 370 A C 2.250 179.841 177.584 0.012 0.000 1.181 370 A CA 1.960 54.004 52.037 0.012 0.000 0.623 370 A CB -0.436 18.572 19.000 0.012 0.000 0.818 370 A HN 0.586 nan 8.150 nan 0.000 0.443 371 K N -0.475 119.935 120.400 0.018 0.000 2.432 371 K HA 0.182 4.502 4.320 0.000 0.000 0.196 371 K C 0.831 177.439 176.600 0.014 0.000 1.038 371 K CA 0.361 56.658 56.287 0.017 0.000 0.986 371 K CB -0.105 32.414 32.500 0.032 0.000 0.782 371 K HN 0.446 nan 8.250 nan 0.000 0.485 372 L N -0.514 120.718 121.223 0.015 0.000 2.629 372 L HA 0.163 4.503 4.340 0.000 0.000 0.230 372 L C 1.109 177.983 176.870 0.008 0.000 1.151 372 L CA 0.005 54.853 54.840 0.013 0.000 0.924 372 L CB 0.177 42.245 42.059 0.016 0.000 1.137 372 L HN 0.141 nan 8.230 nan 0.000 0.457 373 A N -1.175 121.647 122.820 0.005 0.000 3.134 373 A HA 0.230 4.550 4.320 0.000 0.000 0.200 373 A C 1.108 178.693 177.584 0.000 0.000 1.506 373 A CA 0.332 52.370 52.037 0.002 0.000 1.391 373 A CB -0.998 18.004 19.000 0.003 0.000 1.156 373 A HN 0.235 nan 8.150 nan 0.000 0.432 374 G N -0.109 108.693 108.800 0.002 0.000 2.481 374 G HA2 0.531 4.491 3.960 0.000 0.000 0.251 374 G HA3 0.531 4.491 3.960 0.000 0.000 0.251 374 G C 0.499 175.399 174.900 -0.001 0.000 1.492 374 G CA 0.344 45.445 45.100 0.001 0.000 1.060 374 G HN 1.539 nan 8.290 nan 0.000 0.553 375 G N -2.743 106.057 108.800 -0.001 0.000 2.680 375 G HA2 0.545 4.505 3.960 0.000 0.000 0.290 375 G HA3 0.545 4.505 3.960 0.000 0.000 0.290 375 G C -1.730 173.171 174.900 0.001 0.000 1.355 375 G CA -0.366 44.733 45.100 -0.002 0.000 0.903 375 G HN 0.678 nan 8.290 nan 0.000 0.474 376 V N -0.171 119.744 119.914 0.001 0.000 2.715 376 V HA 0.858 4.978 4.120 0.000 0.000 0.310 376 V C 0.202 176.297 176.094 0.001 0.000 1.054 376 V CA -0.418 61.885 62.300 0.004 0.000 0.928 376 V CB 1.478 33.307 31.823 0.010 0.000 1.007 376 V HN 1.292 nan 8.190 nan 0.000 0.437 377 A N 3.495 126.315 122.820 0.001 0.000 2.475 377 A HA 0.950 5.270 4.320 0.000 0.000 0.301 377 A C -1.432 176.153 177.584 0.002 0.000 1.059 377 A CA -0.560 51.477 52.037 0.000 0.000 0.710 377 A CB 2.146 21.144 19.000 -0.002 0.000 1.288 377 A HN 0.667 nan 8.150 nan 0.000 0.408 378 V N 1.946 121.862 119.914 0.002 0.000 2.925 378 V HA 0.547 4.667 4.120 0.000 0.000 0.311 378 V C -0.741 175.356 176.094 0.004 0.000 1.104 378 V CA -0.336 61.966 62.300 0.004 0.000 0.954 378 V CB 2.015 33.842 31.823 0.007 0.000 1.022 378 V HN 0.799 nan 8.190 nan 0.000 0.427 379 I N 2.965 123.539 120.570 0.006 0.000 2.569 379 I HA 0.506 4.676 4.170 0.000 0.000 0.296 379 I C -0.461 175.661 176.117 0.008 0.000 1.028 379 I CA -0.774 60.530 61.300 0.006 0.000 1.082 379 I CB 2.227 40.231 38.000 0.008 0.000 1.264 379 I HN 0.480 nan 8.210 nan 0.000 0.429 380 K N 5.180 125.583 120.400 0.006 0.000 2.307 380 K HA 0.504 4.824 4.320 0.000 0.000 0.263 380 K C -1.052 175.552 176.600 0.007 0.000 0.973 380 K CA -0.666 55.624 56.287 0.007 0.000 0.846 380 K CB 2.335 34.838 32.500 0.005 0.000 1.100 380 K HN 0.260 nan 8.250 nan 0.000 0.438 381 V N 2.502 122.421 119.914 0.008 0.000 2.530 381 V HA 0.224 4.344 4.120 0.000 0.000 0.282 381 V C 0.836 176.933 176.094 0.006 0.000 1.048 381 V CA -0.503 61.802 62.300 0.008 0.000 0.997 381 V CB 1.201 33.029 31.823 0.010 0.000 0.987 381 V HN 0.908 nan 8.190 nan 0.000 0.477 382 G N 3.060 111.863 108.800 0.004 0.000 2.448 382 G HA2 0.704 4.664 3.960 0.000 0.000 0.285 382 G HA3 0.704 4.664 3.960 0.000 0.000 0.285 382 G C -0.467 174.435 174.900 0.003 0.000 1.176 382 G CA 0.107 45.209 45.100 0.003 0.000 0.852 382 G HN 1.399 nan 8.290 nan 0.000 0.530 383 A N -0.038 122.783 122.820 0.003 0.000 2.562 383 A HA 0.677 4.997 4.320 0.000 0.000 0.305 383 A C 0.561 178.146 177.584 0.002 0.000 1.059 383 A CA 0.422 52.461 52.037 0.002 0.000 0.835 383 A CB 0.396 19.398 19.000 0.003 0.000 1.299 383 A HN 1.886 nan 8.150 nan 0.000 0.392 384 A N 1.598 124.418 122.820 0.001 0.000 1.845 384 A HA 0.265 4.585 4.320 0.000 0.000 0.215 384 A C 1.714 179.299 177.584 0.001 0.000 1.195 384 A CA 2.745 54.783 52.037 0.001 0.000 0.616 384 A CB -1.000 18.000 19.000 -0.000 0.000 0.832 384 A HN 2.133 nan 8.150 nan 0.000 0.443 385 T N -3.869 110.686 114.554 0.001 0.000 2.891 385 T HA 0.439 4.789 4.350 0.000 0.000 0.294 385 T C 0.809 175.511 174.700 0.003 0.000 1.065 385 T CA 0.300 62.401 62.100 0.001 0.000 0.936 385 T CB 1.246 70.114 68.868 -0.000 0.000 1.415 385 T HN 0.356 nan 8.240 nan 0.000 0.572 386 E N -0.684 119.518 120.200 0.003 0.000 2.206 386 E HA 0.020 4.370 4.350 0.000 0.000 0.195 386 E C 2.035 178.638 176.600 0.005 0.000 0.935 386 E CA 0.532 56.935 56.400 0.005 0.000 0.875 386 E CB 0.147 29.852 29.700 0.007 0.000 0.841 386 E HN 0.536 nan 8.360 nan 0.000 0.477 387 V N -0.588 119.327 119.914 0.002 0.000 3.383 387 V HA -0.071 4.049 4.120 0.000 0.000 0.272 387 V C 1.647 177.740 176.094 -0.001 0.000 1.181 387 V CA 1.872 64.172 62.300 -0.000 0.000 1.171 387 V CB -0.279 31.541 31.823 -0.005 0.000 0.800 387 V HN 0.263 nan 8.190 nan 0.000 0.515 388 E N -0.127 120.073 120.200 0.000 0.000 2.152 388 E HA -0.061 4.289 4.350 0.000 0.000 0.195 388 E C 2.034 178.635 176.600 0.002 0.000 0.934 388 E CA 0.734 57.134 56.400 0.000 0.000 0.869 388 E CB -0.103 29.597 29.700 -0.000 0.000 0.842 388 E HN 0.432 nan 8.360 nan 0.000 0.472 389 M N 1.714 121.316 119.600 0.004 0.000 2.192 389 M HA -0.214 4.266 4.480 0.000 0.000 0.259 389 M C 1.521 177.826 176.300 0.007 0.000 1.071 389 M CA 1.656 56.959 55.300 0.006 0.000 1.082 389 M CB -0.054 32.550 32.600 0.006 0.000 1.373 389 M HN -0.031 nan 8.290 nan 0.000 0.408 390 K N -0.470 119.934 120.400 0.007 0.000 1.979 390 K HA -0.182 4.138 4.320 0.000 0.000 0.213 390 K C 1.870 178.474 176.600 0.006 0.000 1.036 390 K CA 1.617 57.909 56.287 0.008 0.000 0.954 390 K CB -0.805 31.700 32.500 0.009 0.000 0.743 390 K HN 0.323 nan 8.250 nan 0.000 0.443 391 E N 1.938 122.140 120.200 0.003 0.000 2.119 391 E HA -0.318 4.032 4.350 0.000 0.000 0.221 391 E C 1.877 178.479 176.600 0.002 0.000 1.062 391 E CA 2.389 58.789 56.400 0.000 0.000 0.894 391 E CB -0.274 29.424 29.700 -0.002 0.000 0.785 391 E HN 0.157 nan 8.360 nan 0.000 0.472 392 K N 0.725 121.127 120.400 0.003 0.000 1.990 392 K HA -0.248 4.072 4.320 0.000 0.000 0.225 392 K C 2.206 178.811 176.600 0.009 0.000 1.053 392 K CA 2.556 58.846 56.287 0.005 0.000 0.982 392 K CB -0.652 31.851 32.500 0.005 0.000 0.734 392 K HN 0.181 nan 8.250 nan 0.000 0.448 393 K N -0.459 119.947 120.400 0.010 0.000 2.173 393 K HA -0.238 4.082 4.320 0.000 0.000 0.207 393 K C 1.800 178.412 176.600 0.019 0.000 1.046 393 K CA 1.482 57.778 56.287 0.016 0.000 0.929 393 K CB -0.333 32.176 32.500 0.015 0.000 0.720 393 K HN 0.332 nan 8.250 nan 0.000 0.453 394 A N 1.460 124.287 122.820 0.012 0.000 1.828 394 A HA -0.192 4.128 4.320 0.000 0.000 0.215 394 A C 2.042 179.630 177.584 0.007 0.000 1.203 394 A CA 1.752 53.793 52.037 0.006 0.000 0.614 394 A CB -0.679 18.319 19.000 -0.002 0.000 0.844 394 A HN 0.355 nan 8.150 nan 0.000 0.445 395 R N -0.614 119.888 120.500 0.004 0.000 2.119 395 R HA -0.171 4.169 4.340 0.000 0.000 0.246 395 R C 2.009 178.322 176.300 0.022 0.000 1.146 395 R CA 1.669 57.773 56.100 0.006 0.000 0.962 395 R CB -0.956 29.346 30.300 0.003 0.000 0.863 395 R HN 0.423 nan 8.270 nan 0.000 0.442 396 V N 1.380 121.309 119.914 0.026 0.000 2.278 396 V HA -0.301 3.819 4.120 0.000 0.000 0.251 396 V C 2.139 178.273 176.094 0.066 0.000 1.062 396 V CA 2.113 64.435 62.300 0.036 0.000 1.038 396 V CB -0.556 31.285 31.823 0.030 0.000 0.646 396 V HN 0.407 nan 8.190 nan 0.000 0.447 397 E N -0.110 120.141 120.200 0.084 0.000 2.051 397 E HA -0.233 4.117 4.350 0.000 0.000 0.192 397 E C 2.019 178.786 176.600 0.277 0.000 0.991 397 E CA 1.443 57.953 56.400 0.183 0.000 0.799 397 E CB -0.310 29.502 29.700 0.186 0.000 0.748 397 E HN 0.622 nan 8.360 nan 0.000 0.449 398 D N 0.861 121.304 120.400 0.073 0.000 2.154 398 D HA -0.236 4.404 4.640 0.000 0.000 0.190 398 D C 1.883 178.252 176.300 0.115 0.000 1.003 398 D CA 1.734 55.740 54.000 0.010 0.000 0.849 398 D CB -0.495 40.291 40.800 -0.023 0.000 0.942 398 D HN 0.209 nan 8.370 nan 0.000 0.446 399 A N 1.103 123.975 122.820 0.087 0.000 1.883 399 A HA -0.162 4.158 4.320 0.000 0.000 0.217 399 A C 2.152 179.791 177.584 0.092 0.000 1.186 399 A CA 1.140 53.220 52.037 0.071 0.000 0.624 399 A CB -0.826 18.201 19.000 0.045 0.000 0.822 399 A HN 0.288 nan 8.150 nan 0.000 0.444 400 L N -0.585 120.707 121.223 0.115 0.000 2.043 400 L HA -0.246 4.094 4.340 0.000 0.000 0.212 400 L C 2.307 179.197 176.870 0.034 0.000 1.075 400 L CA 2.869 57.745 54.840 0.061 0.000 0.752 400 L CB -1.323 40.760 42.059 0.039 0.000 0.891 400 L HN 0.579 nan 8.230 nan 0.000 0.432 401 H N -0.156 118.920 119.070 0.009 0.000 2.268 401 H HA 0.022 4.578 4.556 0.000 0.000 0.304 401 H C 2.267 177.602 175.328 0.012 0.000 1.064 401 H CA 1.490 57.546 56.048 0.012 0.000 1.316 401 H CB -0.746 29.025 29.762 0.014 0.000 1.386 401 H HN 0.420 nan 8.280 nan 0.000 0.496 402 A N 0.566 123.485 122.820 0.166 0.000 1.906 402 A HA -0.352 3.968 4.320 0.000 0.000 0.222 402 A C 2.564 180.182 177.584 0.056 0.000 1.282 402 A CA 3.653 55.741 52.037 0.085 0.000 0.675 402 A CB -1.657 17.379 19.000 0.060 0.000 0.838 402 A HN 0.700 nan 8.150 nan 0.000 0.469 403 T N -2.393 112.188 114.554 0.045 0.000 2.635 403 T HA -0.245 4.105 4.350 0.000 0.000 0.267 403 T C 1.911 176.621 174.700 0.018 0.000 1.040 403 T CA 1.395 63.509 62.100 0.024 0.000 1.156 403 T CB -0.505 68.372 68.868 0.016 0.000 0.863 403 T HN 0.456 nan 8.240 nan 0.000 0.430 404 R N 1.750 122.257 120.500 0.011 0.000 2.154 404 R HA -0.018 4.322 4.340 0.000 0.000 0.248 404 R C 2.803 179.112 176.300 0.015 0.000 1.155 404 R CA 1.595 57.695 56.100 -0.001 0.000 0.979 404 R CB -1.262 29.021 30.300 -0.029 0.000 0.869 404 R HN 0.663 nan 8.270 nan 0.000 0.452 405 A N 0.809 123.648 122.820 0.032 0.000 1.843 405 A HA 0.053 4.373 4.320 0.000 0.000 0.213 405 A C 2.420 180.017 177.584 0.022 0.000 1.202 405 A CA 1.407 53.464 52.037 0.033 0.000 0.607 405 A CB -0.730 18.297 19.000 0.046 0.000 0.847 405 A HN 0.312 nan 8.150 nan 0.000 0.445 406 A N -0.290 122.543 122.820 0.021 0.000 1.903 406 A HA -0.126 4.194 4.320 0.000 0.000 0.219 406 A C 2.231 179.821 177.584 0.011 0.000 1.191 406 A CA 2.217 54.263 52.037 0.015 0.000 0.638 406 A CB -1.197 17.812 19.000 0.014 0.000 0.823 406 A HN 0.488 nan 8.150 nan 0.000 0.451 407 V N 1.086 121.006 119.914 0.010 0.000 2.332 407 V HA -0.288 3.832 4.120 0.000 0.000 0.248 407 V C 2.471 178.570 176.094 0.007 0.000 1.055 407 V CA 2.368 64.673 62.300 0.007 0.000 1.038 407 V CB -1.016 30.810 31.823 0.005 0.000 0.651 407 V HN 0.932 nan 8.190 nan 0.000 0.450 408 E N 0.262 120.468 120.200 0.009 0.000 2.442 408 E HA -0.105 4.245 4.350 0.000 0.000 0.195 408 E C 1.616 178.221 176.600 0.008 0.000 1.030 408 E CA 0.966 57.372 56.400 0.009 0.000 0.869 408 E CB 0.101 29.807 29.700 0.011 0.000 0.857 408 E HN 0.697 nan 8.360 nan 0.000 0.505 409 E N 0.298 120.503 120.200 0.009 0.000 2.862 409 E HA 0.208 4.558 4.350 0.000 0.000 0.204 409 E C 0.207 176.810 176.600 0.005 0.000 0.966 409 E CA 0.252 56.655 56.400 0.006 0.000 1.257 409 E CB 0.657 30.360 29.700 0.005 0.000 1.053 409 E HN 0.341 nan 8.360 nan 0.000 0.487 410 G N 0.211 109.014 108.800 0.006 0.000 2.752 410 G HA2 -0.240 3.720 3.960 0.000 0.000 0.234 410 G HA3 -0.240 3.720 3.960 0.000 0.000 0.234 410 G C -0.166 174.738 174.900 0.006 0.000 1.367 410 G CA -0.229 44.874 45.100 0.006 0.000 0.879 410 G HN 0.792 nan 8.290 nan 0.000 0.563 411 V N -3.483 116.435 119.914 0.006 0.000 3.181 411 V HA 0.990 5.110 4.120 0.000 0.000 0.308 411 V C 0.502 176.600 176.094 0.006 0.000 1.214 411 V CA 0.148 62.451 62.300 0.006 0.000 1.053 411 V CB 1.194 33.021 31.823 0.007 0.000 1.069 411 V HN 2.558 nan 8.190 nan 0.000 0.441 412 V N -2.515 117.403 119.914 0.007 0.000 3.182 412 V HA 1.015 5.135 4.120 0.000 0.000 0.308 412 V C 0.289 176.389 176.094 0.009 0.000 1.240 412 V CA -0.705 61.600 62.300 0.008 0.000 1.063 412 V CB 1.308 33.136 31.823 0.007 0.000 1.076 412 V HN 2.314 nan 8.190 nan 0.000 0.446 413 A N 1.003 123.831 122.820 0.013 0.000 2.524 413 A HA 0.641 4.961 4.320 0.000 0.000 0.250 413 A C 0.960 178.548 177.584 0.008 0.000 1.078 413 A CA 0.657 52.701 52.037 0.012 0.000 0.761 413 A CB -0.565 18.447 19.000 0.021 0.000 1.012 413 A HN 2.050 nan 8.150 nan 0.000 0.500 414 G N 1.182 109.983 108.800 0.001 0.000 2.468 414 G HA2 0.473 4.433 3.960 0.000 0.000 0.264 414 G HA3 0.473 4.433 3.960 0.000 0.000 0.264 414 G C 1.284 176.183 174.900 -0.002 0.000 1.460 414 G CA 0.032 45.131 45.100 -0.002 0.000 1.060 414 G HN 2.243 nan 8.290 nan 0.000 0.543 415 G N -2.069 106.728 108.800 -0.004 0.000 2.186 415 G HA2 0.181 4.141 3.960 0.000 0.000 0.266 415 G HA3 0.181 4.141 3.960 0.000 0.000 0.266 415 G C 1.522 176.429 174.900 0.012 0.000 0.982 415 G CA 1.277 46.378 45.100 0.002 0.000 0.670 415 G HN 2.494 nan 8.290 nan 0.000 0.533 416 G N -2.221 106.585 108.800 0.010 0.000 2.221 416 G HA2 -0.058 3.902 3.960 0.000 0.000 0.265 416 G HA3 -0.058 3.902 3.960 0.000 0.000 0.265 416 G C 1.311 176.222 174.900 0.018 0.000 1.041 416 G CA 1.427 46.534 45.100 0.012 0.000 0.807 416 G HN 1.816 nan 8.290 nan 0.000 0.502 417 V N -0.270 119.655 119.914 0.019 0.000 2.379 417 V HA 0.282 4.402 4.120 0.000 0.000 0.243 417 V C 2.953 179.064 176.094 0.028 0.000 1.035 417 V CA 2.357 64.674 62.300 0.028 0.000 1.035 417 V CB -0.424 31.416 31.823 0.028 0.000 0.673 417 V HN 1.253 nan 8.190 nan 0.000 0.457 418 A N 0.260 123.093 122.820 0.022 0.000 1.881 418 A HA -0.278 4.042 4.320 0.000 0.000 0.219 418 A C 2.139 179.733 177.584 0.017 0.000 1.215 418 A CA 2.661 54.710 52.037 0.019 0.000 0.648 418 A CB -1.057 17.951 19.000 0.013 0.000 0.832 418 A HN 0.519 nan 8.150 nan 0.000 0.455 419 L N -0.720 120.511 121.223 0.014 0.000 1.971 419 L HA -0.171 4.169 4.340 0.000 0.000 0.215 419 L C 2.465 179.345 176.870 0.016 0.000 1.072 419 L CA 2.107 56.954 54.840 0.012 0.000 0.758 419 L CB -0.552 41.512 42.059 0.009 0.000 0.889 419 L HN 0.554 nan 8.230 nan 0.000 0.433 420 I N -1.436 119.147 120.570 0.021 0.000 2.315 420 I HA -0.370 3.800 4.170 0.000 0.000 0.251 420 I C 2.643 178.777 176.117 0.029 0.000 1.125 420 I CA 1.033 62.348 61.300 0.025 0.000 1.392 420 I CB -0.054 37.965 38.000 0.031 0.000 1.065 420 I HN 0.239 nan 8.210 nan 0.000 0.424 421 R N 0.533 121.052 120.500 0.032 0.000 2.061 421 R HA -0.132 4.208 4.340 0.000 0.000 0.230 421 R C 2.287 178.602 176.300 0.025 0.000 1.140 421 R CA 2.136 58.257 56.100 0.035 0.000 0.940 421 R CB -1.172 29.151 30.300 0.038 0.000 0.839 421 R HN 0.447 nan 8.270 nan 0.000 0.429 422 V N -0.335 119.590 119.914 0.019 0.000 2.688 422 V HA -0.100 4.020 4.120 0.000 0.000 0.256 422 V C 1.876 177.977 176.094 0.012 0.000 1.084 422 V CA 1.926 64.234 62.300 0.014 0.000 1.103 422 V CB -0.858 30.970 31.823 0.008 0.000 0.688 422 V HN 0.320 nan 8.190 nan 0.000 0.480 423 A N 1.661 124.489 122.820 0.014 0.000 1.873 423 A HA -0.137 4.183 4.320 0.000 0.000 0.215 423 A C 2.645 180.237 177.584 0.013 0.000 1.186 423 A CA 2.472 54.516 52.037 0.013 0.000 0.616 423 A CB -1.166 17.842 19.000 0.014 0.000 0.823 423 A HN 1.035 nan 8.150 nan 0.000 0.442 424 S N 0.223 115.933 115.700 0.017 0.000 2.383 424 S HA -0.209 4.261 4.470 0.000 0.000 0.229 424 S C 1.776 176.384 174.600 0.013 0.000 1.030 424 S CA 1.567 59.777 58.200 0.016 0.000 1.002 424 S CB -0.457 62.756 63.200 0.021 0.000 0.829 424 S HN 0.596 nan 8.310 nan 0.000 0.467 425 K N 0.908 121.316 120.400 0.013 0.000 2.209 425 K HA 0.104 4.424 4.320 0.000 0.000 0.204 425 K C 1.160 177.765 176.600 0.008 0.000 1.048 425 K CA 1.011 57.304 56.287 0.011 0.000 0.940 425 K CB -0.355 32.152 32.500 0.011 0.000 0.729 425 K HN 0.465 nan 8.250 nan 0.000 0.451 426 L N -0.119 121.109 121.223 0.008 0.000 2.791 426 L HA 0.229 4.569 4.340 0.000 0.000 0.239 426 L C 1.655 178.529 176.870 0.006 0.000 1.203 426 L CA -0.362 54.481 54.840 0.006 0.000 1.002 426 L CB 0.171 42.233 42.059 0.005 0.000 1.295 426 L HN 0.014 nan 8.230 nan 0.000 0.504 427 A N -0.077 122.747 122.820 0.007 0.000 2.131 427 A HA -0.174 4.146 4.320 0.000 0.000 0.220 427 A C 1.450 179.037 177.584 0.005 0.000 1.158 427 A CA 1.529 53.570 52.037 0.007 0.000 0.665 427 A CB -0.196 18.809 19.000 0.007 0.000 0.795 427 A HN 0.408 nan 8.150 nan 0.000 0.460 428 D N -1.204 119.199 120.400 0.005 0.000 2.431 428 D HA 0.173 4.813 4.640 0.000 0.000 0.213 428 D C -0.121 176.182 176.300 0.004 0.000 1.130 428 D CA -0.338 53.665 54.000 0.004 0.000 0.834 428 D CB 0.208 41.010 40.800 0.004 0.000 0.985 428 D HN 0.313 nan 8.370 nan 0.000 0.504 429 L N 2.032 123.257 121.223 0.004 0.000 2.455 429 L HA 0.166 4.506 4.340 0.000 0.000 0.272 429 L C 0.080 176.952 176.870 0.004 0.000 1.174 429 L CA 0.491 55.333 54.840 0.004 0.000 0.869 429 L CB 0.112 42.173 42.059 0.004 0.000 1.130 429 L HN -0.193 nan 8.230 nan 0.000 0.474 430 R N 3.067 123.569 120.500 0.004 0.000 2.855 430 R HA 0.791 5.131 4.340 0.000 0.000 0.266 430 R C -0.462 175.840 176.300 0.004 0.000 1.034 430 R CA -0.493 55.609 56.100 0.004 0.000 0.944 430 R CB 1.560 31.862 30.300 0.003 0.000 1.219 430 R HN 0.811 nan 8.270 nan 0.000 0.474 431 G N -0.558 108.245 108.800 0.004 0.000 3.015 431 G HA2 0.263 4.223 3.960 0.000 0.000 0.281 431 G HA3 0.263 4.223 3.960 0.000 0.000 0.281 431 G C 0.100 175.003 174.900 0.004 0.000 1.386 431 G CA -0.447 44.655 45.100 0.004 0.000 0.959 431 G HN 0.417 nan 8.290 nan 0.000 0.522 432 Q N -0.469 119.333 119.800 0.004 0.000 2.242 432 Q HA -0.145 4.195 4.340 0.000 0.000 0.211 432 Q C 0.917 176.919 176.000 0.004 0.000 0.992 432 Q CA 1.807 57.612 55.803 0.004 0.000 0.889 432 Q CB -0.132 28.609 28.738 0.005 0.000 0.913 432 Q HN 0.630 nan 8.270 nan 0.000 0.422 433 N N -1.844 116.859 118.700 0.004 0.000 3.204 433 N HA 0.021 4.761 4.740 0.000 0.000 0.285 433 N C 0.272 175.785 175.510 0.004 0.000 1.536 433 N CA -0.330 52.723 53.050 0.004 0.000 0.832 433 N CB 1.004 39.493 38.487 0.004 0.000 1.645 433 N HN -0.210 nan 8.380 nan 0.000 0.586 434 E N 0.533 120.735 120.200 0.004 0.000 2.015 434 E HA -0.116 4.234 4.350 0.000 0.000 0.191 434 E C 0.545 177.148 176.600 0.004 0.000 0.991 434 E CA 1.861 58.263 56.400 0.004 0.000 0.802 434 E CB -0.709 28.993 29.700 0.003 0.000 0.759 434 E HN 0.587 nan 8.360 nan 0.000 0.447 435 D N 0.495 120.898 120.400 0.004 0.000 2.204 435 D HA -0.261 4.379 4.640 0.000 0.000 0.189 435 D C 2.031 178.334 176.300 0.006 0.000 1.006 435 D CA 1.949 55.953 54.000 0.005 0.000 0.855 435 D CB -0.433 40.370 40.800 0.006 0.000 0.946 435 D HN 0.336 nan 8.370 nan 0.000 0.448 436 Q N -0.362 119.441 119.800 0.006 0.000 2.133 436 Q HA -0.179 4.161 4.340 0.000 0.000 0.208 436 Q C 1.863 177.866 176.000 0.006 0.000 0.991 436 Q CA 1.203 57.009 55.803 0.006 0.000 0.867 436 Q CB -0.088 28.653 28.738 0.006 0.000 0.911 436 Q HN 0.369 nan 8.270 nan 0.000 0.417 437 N N -0.312 118.391 118.700 0.005 0.000 2.166 437 N HA -0.125 4.615 4.740 0.000 0.000 0.186 437 N C 1.872 177.385 175.510 0.005 0.000 1.019 437 N CA 1.123 54.176 53.050 0.005 0.000 0.856 437 N CB -0.275 38.214 38.487 0.004 0.000 0.993 437 N HN 0.077 nan 8.380 nan 0.000 0.426 438 V N 1.231 121.148 119.914 0.005 0.000 2.261 438 V HA -0.156 3.964 4.120 0.000 0.000 0.246 438 V C 2.588 178.686 176.094 0.006 0.000 1.047 438 V CA 2.080 64.383 62.300 0.005 0.000 1.015 438 V CB -1.395 30.431 31.823 0.005 0.000 0.642 438 V HN 0.318 nan 8.190 nan 0.000 0.446 439 G N 0.013 108.817 108.800 0.006 0.000 2.545 439 G HA2 -0.288 3.672 3.960 0.000 0.000 0.222 439 G HA3 -0.288 3.672 3.960 0.000 0.000 0.222 439 G C 1.528 176.432 174.900 0.007 0.000 1.126 439 G CA 1.489 46.593 45.100 0.007 0.000 0.754 439 G HN 0.499 nan 8.290 nan 0.000 0.583 440 I N -0.110 120.464 120.570 0.006 0.000 2.110 440 I HA -0.112 4.058 4.170 0.000 0.000 0.236 440 I C 2.767 178.887 176.117 0.006 0.000 1.068 440 I CA 1.335 62.639 61.300 0.006 0.000 1.333 440 I CB -0.265 37.738 38.000 0.005 0.000 1.054 440 I HN 0.005 nan 8.210 nan 0.000 0.402 441 K N 0.831 121.235 120.400 0.006 0.000 2.089 441 K HA -0.169 4.151 4.320 0.000 0.000 0.210 441 K C 1.873 178.477 176.600 0.006 0.000 1.048 441 K CA 1.215 57.505 56.287 0.006 0.000 0.926 441 K CB -0.819 31.684 32.500 0.005 0.000 0.714 441 K HN 0.143 nan 8.250 nan 0.000 0.448 442 V N 0.558 120.476 119.914 0.006 0.000 2.219 442 V HA -0.361 3.759 4.120 0.000 0.000 0.248 442 V C 2.220 178.318 176.094 0.007 0.000 1.053 442 V CA 2.289 64.593 62.300 0.007 0.000 1.009 442 V CB -1.054 30.773 31.823 0.007 0.000 0.636 442 V HN 0.459 nan 8.190 nan 0.000 0.445 443 A N -0.124 122.700 122.820 0.008 0.000 1.869 443 A HA -0.254 4.066 4.320 0.000 0.000 0.218 443 A C 2.197 179.785 177.584 0.007 0.000 1.203 443 A CA 2.518 54.560 52.037 0.008 0.000 0.638 443 A CB -0.829 18.175 19.000 0.007 0.000 0.831 443 A HN 0.534 nan 8.150 nan 0.000 0.450 444 L N -1.357 119.870 121.223 0.007 0.000 2.013 444 L HA -0.272 4.068 4.340 0.000 0.000 0.212 444 L C 2.823 179.698 176.870 0.008 0.000 1.073 444 L CA 2.109 56.953 54.840 0.007 0.000 0.753 444 L CB -0.655 41.408 42.059 0.007 0.000 0.890 444 L HN 0.452 nan 8.230 nan 0.000 0.432 445 R N 0.258 120.762 120.500 0.008 0.000 2.096 445 R HA -0.211 4.129 4.340 0.000 0.000 0.240 445 R C 2.260 178.564 176.300 0.008 0.000 1.139 445 R CA 1.668 57.772 56.100 0.007 0.000 0.952 445 R CB -0.309 29.995 30.300 0.006 0.000 0.854 445 R HN 0.407 nan 8.270 nan 0.000 0.436 446 A N 0.313 123.138 122.820 0.008 0.000 2.172 446 A HA -0.097 4.223 4.320 0.000 0.000 0.216 446 A C 1.902 179.491 177.584 0.008 0.000 1.154 446 A CA 1.031 53.072 52.037 0.008 0.000 0.701 446 A CB -0.327 18.679 19.000 0.009 0.000 0.789 446 A HN 0.348 nan 8.150 nan 0.000 0.465 447 M N -0.656 118.950 119.600 0.009 0.000 2.686 447 M HA -0.044 4.436 4.480 0.000 0.000 0.246 447 M C 1.043 177.349 176.300 0.010 0.000 1.096 447 M CA 0.829 56.134 55.300 0.009 0.000 1.076 447 M CB -0.247 32.358 32.600 0.009 0.000 1.504 447 M HN 0.428 nan 8.290 nan 0.000 0.524 448 E N 0.567 120.773 120.200 0.010 0.000 2.474 448 E HA 0.092 4.442 4.350 0.000 0.000 0.194 448 E C 2.027 178.632 176.600 0.007 0.000 1.041 448 E CA 0.229 56.635 56.400 0.010 0.000 0.874 448 E CB 0.145 29.850 29.700 0.009 0.000 0.914 448 E HN 0.475 nan 8.360 nan 0.000 0.498 449 A N 2.462 125.286 122.820 0.007 0.000 1.859 449 A HA -0.148 4.172 4.320 0.000 0.000 0.217 449 A C -0.319 177.268 177.584 0.006 0.000 1.198 449 A CA 1.385 53.426 52.037 0.006 0.000 0.629 449 A CB -1.552 17.452 19.000 0.007 0.000 0.830 449 A HN 0.110 nan 8.150 nan 0.000 0.446 450 P HA -0.211 nan 4.420 nan 0.000 0.214 450 P C 1.859 179.164 177.300 0.008 0.000 1.169 450 P CA 1.298 64.402 63.100 0.008 0.000 0.908 450 P CB -0.148 31.558 31.700 0.009 0.000 0.791 451 L N -0.049 121.180 121.223 0.009 0.000 1.970 451 L HA -0.217 4.123 4.340 0.000 0.000 0.212 451 L C 2.465 179.336 176.870 0.002 0.000 1.071 451 L CA 1.977 56.824 54.840 0.011 0.000 0.751 451 L CB -0.497 41.571 42.059 0.015 0.000 0.889 451 L HN -0.067 nan 8.230 nan 0.000 0.432 452 R N -1.086 119.412 120.500 -0.004 0.000 2.339 452 R HA -0.120 4.220 4.340 0.000 0.000 0.199 452 R C 1.887 178.180 176.300 -0.012 0.000 1.018 452 R CA 0.506 56.597 56.100 -0.015 0.000 1.036 452 R CB -0.292 29.998 30.300 -0.016 0.000 0.899 452 R HN 0.427 nan 8.270 nan 0.000 0.473 453 Q N 1.377 121.174 119.800 -0.004 0.000 2.165 453 Q HA 0.107 4.447 4.340 0.000 0.000 0.197 453 Q C 2.047 178.046 176.000 -0.001 0.000 0.952 453 Q CA 0.999 56.800 55.803 -0.002 0.000 0.848 453 Q CB 0.035 28.773 28.738 0.001 0.000 0.931 453 Q HN 0.432 nan 8.270 nan 0.000 0.470 454 I N -0.016 120.556 120.570 0.003 0.000 2.151 454 I HA -0.301 3.869 4.170 0.000 0.000 0.243 454 I C 2.269 178.394 176.117 0.013 0.000 1.080 454 I CA 1.071 62.377 61.300 0.011 0.000 1.339 454 I CB -0.436 37.575 38.000 0.019 0.000 1.039 454 I HN -0.023 nan 8.210 nan 0.000 0.409 455 V N 0.578 120.492 119.914 0.001 0.000 2.287 455 V HA -0.287 3.833 4.120 0.000 0.000 0.248 455 V C 2.409 178.490 176.094 -0.021 0.000 1.053 455 V CA 1.599 63.885 62.300 -0.024 0.000 1.027 455 V CB -0.580 31.189 31.823 -0.091 0.000 0.646 455 V HN 0.335 nan 8.190 nan 0.000 0.447 456 L N 0.692 121.903 121.223 -0.020 0.000 2.187 456 L HA -0.142 4.198 4.340 0.000 0.000 0.213 456 L C 1.842 178.708 176.870 -0.007 0.000 1.100 456 L CA 1.815 56.646 54.840 -0.015 0.000 0.765 456 L CB -1.244 40.807 42.059 -0.013 0.000 0.904 456 L HN 0.440 nan 8.230 nan 0.000 0.437 457 N N -2.372 116.327 118.700 -0.002 0.000 2.515 457 N HA -0.061 4.679 4.740 0.000 0.000 0.191 457 N C 0.765 176.278 175.510 0.005 0.000 1.182 457 N CA 0.350 53.401 53.050 0.001 0.000 0.879 457 N CB -0.016 38.473 38.487 0.002 0.000 0.984 457 N HN 0.346 nan 8.380 nan 0.000 0.453 458 C N -0.485 118.820 119.300 0.007 0.000 3.385 458 C HA 0.320 4.780 4.460 0.000 0.000 0.288 458 C C 1.457 176.452 174.990 0.009 0.000 1.429 458 C CA -0.527 58.501 59.018 0.016 0.000 1.778 458 C CB -0.483 27.281 27.740 0.041 0.000 2.503 458 C HN 0.528 nan 8.230 nan 0.000 0.646 459 G N 2.191 110.991 108.800 -0.000 0.000 2.273 459 G HA2 -0.208 3.752 3.960 0.000 0.000 0.280 459 G HA3 -0.208 3.752 3.960 0.000 0.000 0.280 459 G C -0.401 174.494 174.900 -0.008 0.000 1.047 459 G CA 0.428 45.526 45.100 -0.003 0.000 0.869 459 G HN 0.685 nan 8.290 nan 0.000 0.502 460 E N -0.294 119.893 120.200 -0.021 0.000 2.369 460 E HA 0.318 4.668 4.350 0.000 0.000 0.270 460 E C -0.399 176.167 176.600 -0.057 0.000 0.909 460 E CA -1.102 55.274 56.400 -0.041 0.000 0.775 460 E CB 1.117 30.779 29.700 -0.064 0.000 1.270 460 E HN 0.239 nan 8.360 nan 0.000 0.445 461 E N 2.271 122.435 120.200 -0.059 0.000 2.562 461 E HA -0.032 4.318 4.350 0.000 0.000 0.241 461 E C -1.979 174.577 176.600 -0.074 0.000 1.136 461 E CA -0.898 55.470 56.400 -0.053 0.000 0.952 461 E CB 0.057 29.732 29.700 -0.042 0.000 0.975 461 E HN 0.273 nan 8.360 nan 0.000 0.494 462 P HA -0.173 nan 4.420 nan 0.000 0.215 462 P C 1.553 178.825 177.300 -0.047 0.000 1.157 462 P CA 1.410 64.476 63.100 -0.057 0.000 0.863 462 P CB 0.200 31.880 31.700 -0.034 0.000 0.787 463 S N -1.188 114.494 115.700 -0.031 0.000 2.383 463 S HA -0.100 4.370 4.470 0.000 0.000 0.227 463 S C 2.038 176.626 174.600 -0.020 0.000 1.026 463 S CA 1.149 59.337 58.200 -0.020 0.000 0.981 463 S CB -1.706 61.486 63.200 -0.013 0.000 0.818 463 S HN -0.071 nan 8.310 nan 0.000 0.472 464 V N 1.746 121.643 119.914 -0.028 0.000 2.307 464 V HA -0.128 3.992 4.120 0.000 0.000 0.245 464 V C 2.645 178.730 176.094 -0.014 0.000 1.045 464 V CA 1.579 63.867 62.300 -0.020 0.000 1.024 464 V CB -0.739 31.072 31.823 -0.021 0.000 0.651 464 V HN 0.428 nan 8.190 nan 0.000 0.449 465 V N 0.304 120.184 119.914 -0.055 0.000 2.220 465 V HA -0.312 3.808 4.120 0.000 0.000 0.246 465 V C 2.761 178.875 176.094 0.034 0.000 1.049 465 V CA 2.242 64.516 62.300 -0.042 0.000 1.003 465 V CB -1.393 30.246 31.823 -0.306 0.000 0.634 465 V HN 0.564 nan 8.190 nan 0.000 0.444 466 A N 0.474 123.291 122.820 -0.005 0.000 1.944 466 A HA -0.380 3.940 4.320 0.000 0.000 0.222 466 A C 2.037 179.644 177.584 0.038 0.000 1.237 466 A CA 2.665 54.715 52.037 0.021 0.000 0.668 466 A CB -0.976 18.027 19.000 0.005 0.000 0.830 466 A HN 0.665 nan 8.150 nan 0.000 0.471 467 N N -0.500 118.214 118.700 0.024 0.000 2.013 467 N HA -0.169 4.571 4.740 0.000 0.000 0.195 467 N C 2.117 177.646 175.510 0.033 0.000 1.051 467 N CA 2.721 55.784 53.050 0.022 0.000 0.851 467 N CB -1.212 37.279 38.487 0.006 0.000 1.044 467 N HN 0.760 nan 8.380 nan 0.000 0.422 468 T N -0.327 114.236 114.554 0.014 0.000 2.699 468 T HA -0.107 4.243 4.350 0.000 0.000 0.268 468 T C 2.147 176.912 174.700 0.107 0.000 1.036 468 T CA 1.654 63.743 62.100 -0.019 0.000 1.147 468 T CB -0.847 67.880 68.868 -0.235 0.000 0.862 468 T HN -0.029 nan 8.240 nan 0.000 0.446 469 V N 1.970 121.963 119.914 0.132 0.000 2.295 469 V HA -0.138 3.982 4.120 0.000 0.000 0.246 469 V C 2.841 179.042 176.094 0.178 0.000 1.049 469 V CA 2.023 64.420 62.300 0.163 0.000 1.024 469 V CB -0.610 31.288 31.823 0.126 0.000 0.648 469 V HN 0.544 nan 8.190 nan 0.000 0.447 470 K N 0.295 120.762 120.400 0.111 0.000 2.211 470 K HA -0.076 4.244 4.320 0.000 0.000 0.203 470 K C 2.182 178.834 176.600 0.087 0.000 1.050 470 K CA 1.208 57.547 56.287 0.087 0.000 0.945 470 K CB -0.493 32.038 32.500 0.052 0.000 0.732 470 K HN 0.576 nan 8.250 nan 0.000 0.451 471 G N 1.439 110.293 108.800 0.090 0.000 2.422 471 G HA2 -0.116 3.844 3.960 0.000 0.000 0.218 471 G HA3 -0.116 3.844 3.960 0.000 0.000 0.218 471 G C 0.870 175.795 174.900 0.042 0.000 1.140 471 G CA 0.650 45.779 45.100 0.048 0.000 0.775 471 G HN 0.368 nan 8.290 nan 0.000 0.545 472 G N -0.462 108.431 108.800 0.154 0.000 2.525 472 G HA2 0.442 4.402 3.960 0.000 0.000 0.276 472 G HA3 0.442 4.402 3.960 0.000 0.000 0.276 472 G C -0.801 174.150 174.900 0.086 0.000 1.388 472 G CA -0.124 45.028 45.100 0.086 0.000 1.050 472 G HN 0.299 nan 8.290 nan 0.000 0.520 473 D N -2.940 117.503 120.400 0.071 0.000 2.714 473 D HA 0.533 5.173 4.640 0.000 0.000 0.278 473 D C 1.073 177.434 176.300 0.102 0.000 1.102 473 D CA 0.370 54.408 54.000 0.063 0.000 1.108 473 D CB 0.710 41.517 40.800 0.011 0.000 1.444 473 D HN 0.760 nan 8.370 nan 0.000 0.568 474 G N 0.480 109.321 108.800 0.069 0.000 2.685 474 G HA2 -0.416 3.544 3.960 0.000 0.000 0.357 474 G HA3 -0.416 3.544 3.960 0.000 0.000 0.357 474 G C 0.277 175.235 174.900 0.096 0.000 1.272 474 G CA 0.894 46.036 45.100 0.070 0.000 0.972 474 G HN 0.665 nan 8.290 nan 0.000 0.550 475 N N -0.106 118.657 118.700 0.104 0.000 2.295 475 N HA 0.222 4.962 4.740 0.000 0.000 0.221 475 N C -0.080 175.524 175.510 0.156 0.000 1.129 475 N CA -0.296 52.815 53.050 0.103 0.000 0.836 475 N CB 0.385 38.913 38.487 0.068 0.000 1.040 475 N HN 0.446 nan 8.380 nan 0.000 0.494 476 Y N 1.941 122.272 120.300 0.052 0.000 2.511 476 Y HA 0.311 4.861 4.550 0.000 0.000 0.332 476 Y C 0.480 176.447 175.900 0.111 0.000 1.177 476 Y CA 0.050 58.197 58.100 0.078 0.000 1.422 476 Y CB 0.408 38.909 38.460 0.068 0.000 1.271 476 Y HN 0.033 nan 8.280 nan 0.000 0.550 477 G N 4.565 113.189 108.800 -0.293 0.000 2.673 477 G HA2 0.283 4.243 3.960 0.000 0.000 0.292 477 G HA3 0.283 4.243 3.960 0.000 0.000 0.292 477 G C -2.447 172.327 174.900 -0.209 0.000 1.450 477 G CA -1.009 43.969 45.100 -0.203 0.000 0.837 477 G HN 0.638 nan 8.290 nan 0.000 0.505 478 Y N 1.835 121.969 120.300 -0.277 0.000 2.359 478 Y HA 0.478 5.028 4.550 0.000 0.000 0.330 478 Y C 0.301 176.000 175.900 -0.335 0.000 1.143 478 Y CA -0.703 57.085 58.100 -0.520 0.000 1.318 478 Y CB 1.214 39.337 38.460 -0.562 0.000 1.234 478 Y HN 0.435 nan 8.280 nan 0.000 0.522 479 N N 4.929 123.013 118.700 -1.026 0.000 2.589 479 N HA 0.213 4.953 4.740 0.000 0.000 0.232 479 N C 0.358 175.347 175.510 -0.868 0.000 1.015 479 N CA 0.472 53.123 53.050 -0.665 0.000 0.931 479 N CB 1.252 39.471 38.487 -0.447 0.000 1.150 479 N HN 0.925 nan 8.380 nan 0.000 0.512 480 A N 3.773 126.323 122.820 -0.450 0.000 1.940 480 A HA -0.142 4.178 4.320 0.000 0.000 0.219 480 A C 2.067 179.557 177.584 -0.156 0.000 1.176 480 A CA 2.028 53.971 52.037 -0.157 0.000 0.631 480 A CB -0.590 18.427 19.000 0.029 0.000 0.814 480 A HN 0.699 nan 8.150 nan 0.000 0.446 481 A N -0.612 122.109 122.820 -0.164 0.000 1.898 481 A HA -0.070 4.250 4.320 0.000 0.000 0.216 481 A C 2.383 179.888 177.584 -0.131 0.000 1.181 481 A CA 2.426 54.395 52.037 -0.114 0.000 0.620 481 A CB -1.122 17.822 19.000 -0.094 0.000 0.819 481 A HN 0.838 nan 8.150 nan 0.000 0.442 482 T N -3.710 110.726 114.554 -0.197 0.000 3.065 482 T HA 0.190 4.540 4.350 0.000 0.000 0.252 482 T C 0.362 174.938 174.700 -0.207 0.000 1.099 482 T CA 0.782 62.780 62.100 -0.171 0.000 1.063 482 T CB -0.319 68.449 68.868 -0.166 0.000 0.948 482 T HN 0.582 nan 8.240 nan 0.000 0.506 483 E N 1.458 121.452 120.200 -0.344 0.000 2.513 483 E HA -0.170 4.180 4.350 0.000 0.000 0.257 483 E C -0.423 175.972 176.600 -0.341 0.000 1.098 483 E CA 0.851 57.072 56.400 -0.299 0.000 0.752 483 E CB -1.654 28.039 29.700 -0.011 0.000 1.324 483 E HN 0.974 nan 8.360 nan 0.000 0.403 484 E N -0.841 118.985 120.200 -0.623 0.000 2.343 484 E HA 0.451 4.801 4.350 0.000 0.000 0.278 484 E C -0.773 175.567 176.600 -0.433 0.000 0.910 484 E CA -0.956 55.249 56.400 -0.325 0.000 0.757 484 E CB 0.870 30.520 29.700 -0.083 0.000 1.218 484 E HN 0.027 nan 8.360 nan 0.000 0.435 485 Y N 1.020 121.281 120.300 -0.064 0.000 2.281 485 Y HA 0.630 5.180 4.550 0.000 0.000 0.337 485 Y C 1.321 177.201 175.900 -0.033 0.000 1.304 485 Y CA 1.235 59.267 58.100 -0.114 0.000 1.465 485 Y CB 1.208 39.609 38.460 -0.098 0.000 1.350 485 Y HN 0.920 nan 8.280 nan 0.000 0.575 486 G N 0.179 109.045 108.800 0.110 0.000 2.351 486 G HA2 -0.036 3.924 3.960 0.000 0.000 0.279 486 G HA3 -0.036 3.924 3.960 0.000 0.000 0.279 486 G C -1.787 173.204 174.900 0.152 0.000 1.297 486 G CA -1.149 44.073 45.100 0.204 0.000 0.886 486 G HN 0.571 nan 8.290 nan 0.000 0.493 487 N N 1.314 120.087 118.700 0.122 0.000 2.415 487 N HA 0.180 4.920 4.740 0.000 0.000 0.246 487 N C 1.872 177.403 175.510 0.035 0.000 1.078 487 N CA -0.546 52.560 53.050 0.093 0.000 0.942 487 N CB 0.779 39.315 38.487 0.081 0.000 1.140 487 N HN 0.395 nan 8.380 nan 0.000 0.501 488 M N 3.199 122.811 119.600 0.020 0.000 2.143 488 M HA -0.214 4.266 4.480 0.000 0.000 0.258 488 M C 1.475 177.774 176.300 -0.001 0.000 1.071 488 M CA 1.300 56.596 55.300 -0.006 0.000 1.088 488 M CB -0.615 31.983 32.600 -0.004 0.000 1.360 488 M HN 0.529 nan 8.290 nan 0.000 0.404 489 I N 0.316 120.894 120.570 0.013 0.000 2.193 489 I HA -0.212 3.958 4.170 0.000 0.000 0.240 489 I C 1.933 178.055 176.117 0.007 0.000 1.084 489 I CA 1.242 62.548 61.300 0.010 0.000 1.365 489 I CB -1.551 36.458 38.000 0.016 0.000 1.064 489 I HN 0.263 nan 8.210 nan 0.000 0.410 490 D N 0.785 121.193 120.400 0.014 0.000 2.228 490 D HA -0.179 4.461 4.640 0.000 0.000 0.203 490 D C 2.040 178.341 176.300 0.002 0.000 0.988 490 D CA 1.152 55.159 54.000 0.011 0.000 0.864 490 D CB -0.084 40.727 40.800 0.019 0.000 0.928 490 D HN 0.390 nan 8.370 nan 0.000 0.469 491 M N -0.635 118.962 119.600 -0.005 0.000 2.561 491 M HA 0.157 4.637 4.480 0.000 0.000 0.238 491 M C 1.100 177.388 176.300 -0.021 0.000 1.131 491 M CA 0.331 55.619 55.300 -0.019 0.000 1.046 491 M CB 0.513 33.091 32.600 -0.037 0.000 1.532 491 M HN -0.021 nan 8.290 nan 0.000 0.497 492 G N 2.281 111.073 108.800 -0.012 0.000 2.198 492 G HA2 -0.250 3.710 3.960 0.000 0.000 0.260 492 G HA3 -0.250 3.710 3.960 0.000 0.000 0.260 492 G C 0.097 174.988 174.900 -0.015 0.000 1.025 492 G CA -0.081 45.012 45.100 -0.011 0.000 0.769 492 G HN 0.580 nan 8.290 nan 0.000 0.507 493 I N 1.317 121.876 120.570 -0.019 0.000 2.234 493 I HA 0.302 4.472 4.170 0.000 0.000 0.287 493 I C 0.652 176.763 176.117 -0.011 0.000 1.131 493 I CA -0.278 61.009 61.300 -0.022 0.000 1.335 493 I CB -0.050 37.929 38.000 -0.036 0.000 1.511 493 I HN 0.046 nan 8.210 nan 0.000 0.588 494 L N 3.039 124.259 121.223 -0.006 0.000 2.322 494 L HA 0.575 4.915 4.340 0.000 0.000 0.279 494 L C -0.675 176.196 176.870 0.002 0.000 1.036 494 L CA -0.842 53.998 54.840 -0.000 0.000 0.807 494 L CB 1.276 43.336 42.059 0.002 0.000 1.226 494 L HN 0.218 nan 8.230 nan 0.000 0.433 495 D N 3.221 123.623 120.400 0.004 0.000 2.344 495 D HA 0.290 4.930 4.640 0.000 0.000 0.239 495 D C -2.437 173.868 176.300 0.007 0.000 1.064 495 D CA -1.434 52.569 54.000 0.006 0.000 0.829 495 D CB 1.869 42.672 40.800 0.005 0.000 1.129 495 D HN 0.269 nan 8.370 nan 0.000 0.506 496 P HA -0.041 nan 4.420 nan 0.000 0.261 496 P C 0.822 178.126 177.300 0.007 0.000 1.203 496 P CA -0.007 63.100 63.100 0.012 0.000 0.767 496 P CB 0.776 32.488 31.700 0.020 0.000 0.785 497 T N 3.500 118.057 114.554 0.004 0.000 2.624 497 T HA -0.262 4.088 4.350 0.000 0.000 0.266 497 T C 1.681 176.377 174.700 -0.007 0.000 1.050 497 T CA 2.074 64.173 62.100 -0.001 0.000 1.163 497 T CB -0.493 68.375 68.868 -0.001 0.000 0.861 497 T HN 0.523 nan 8.240 nan 0.000 0.443 498 K N 0.804 121.202 120.400 -0.003 0.000 2.127 498 K HA -0.180 4.140 4.320 0.000 0.000 0.208 498 K C 2.374 178.966 176.600 -0.013 0.000 1.047 498 K CA 1.908 58.190 56.287 -0.008 0.000 0.927 498 K CB -0.361 32.142 32.500 0.006 0.000 0.716 498 K HN 0.453 nan 8.250 nan 0.000 0.450 499 V N -1.684 118.230 119.914 0.001 0.000 2.283 499 V HA -0.144 3.976 4.120 0.000 0.000 0.243 499 V C 1.912 177.999 176.094 -0.011 0.000 1.039 499 V CA 2.073 64.376 62.300 0.005 0.000 1.016 499 V CB -1.154 30.680 31.823 0.019 0.000 0.650 499 V HN 0.249 nan 8.190 nan 0.000 0.449 500 T N 0.669 115.217 114.554 -0.009 0.000 2.685 500 T HA -0.246 4.104 4.350 0.000 0.000 0.268 500 T C 2.073 176.753 174.700 -0.033 0.000 1.034 500 T CA 2.337 64.429 62.100 -0.013 0.000 1.149 500 T CB -0.503 68.361 68.868 -0.008 0.000 0.860 500 T HN 0.534 nan 8.240 nan 0.000 0.449 501 R N 1.005 121.476 120.500 -0.047 0.000 2.062 501 R HA -0.021 4.319 4.340 0.000 0.000 0.229 501 R C 2.538 178.752 176.300 -0.144 0.000 1.128 501 R CA 1.640 57.693 56.100 -0.078 0.000 0.960 501 R CB -0.689 29.569 30.300 -0.071 0.000 0.855 501 R HN 0.335 nan 8.270 nan 0.000 0.432 502 S N 1.120 116.717 115.700 -0.171 0.000 2.359 502 S HA -0.148 4.322 4.470 0.000 0.000 0.224 502 S C 2.124 176.570 174.600 -0.257 0.000 1.035 502 S CA 1.367 59.357 58.200 -0.350 0.000 1.018 502 S CB -0.416 62.668 63.200 -0.193 0.000 0.876 502 S HN 0.560 nan 8.310 nan 0.000 0.448 503 A N 2.139 124.922 122.820 -0.062 0.000 1.873 503 A HA -0.124 4.196 4.320 0.000 0.000 0.218 503 A C 2.125 179.708 177.584 -0.002 0.000 1.193 503 A CA 1.544 53.591 52.037 0.016 0.000 0.629 503 A CB -0.921 18.089 19.000 0.017 0.000 0.826 503 A HN 0.439 nan 8.150 nan 0.000 0.447 504 L N -0.296 120.905 121.223 -0.037 0.000 2.017 504 L HA -0.219 4.121 4.340 0.000 0.000 0.208 504 L C 2.532 179.380 176.870 -0.036 0.000 1.073 504 L CA 2.468 57.291 54.840 -0.028 0.000 0.745 504 L CB -1.331 40.708 42.059 -0.033 0.000 0.894 504 L HN 0.577 nan 8.230 nan 0.000 0.432 505 Q N -0.946 118.788 119.800 -0.110 0.000 1.948 505 Q HA -0.261 4.079 4.340 0.000 0.000 0.205 505 Q C 2.111 178.103 176.000 -0.014 0.000 0.992 505 Q CA 2.091 57.818 55.803 -0.127 0.000 0.849 505 Q CB -0.504 28.054 28.738 -0.299 0.000 0.918 505 Q HN 0.416 nan 8.270 nan 0.000 0.421 506 Y N 0.539 120.842 120.300 0.005 0.000 2.102 506 Y HA -0.302 4.248 4.550 0.000 0.000 0.280 506 Y C 2.456 178.358 175.900 0.004 0.000 1.178 506 Y CA 0.909 59.012 58.100 0.004 0.000 1.146 506 Y CB -1.305 37.157 38.460 0.003 0.000 0.968 506 Y HN 0.221 nan 8.280 nan 0.000 0.504 507 A N 0.078 122.994 122.820 0.160 0.000 1.851 507 A HA -0.182 4.138 4.320 0.000 0.000 0.216 507 A C 2.579 180.203 177.584 0.066 0.000 1.195 507 A CA 2.624 54.715 52.037 0.090 0.000 0.622 507 A CB -1.392 17.643 19.000 0.058 0.000 0.831 507 A HN 0.417 nan 8.150 nan 0.000 0.444 508 A N -1.106 121.745 122.820 0.051 0.000 1.877 508 A HA -0.130 4.190 4.320 0.000 0.000 0.216 508 A C 2.457 180.070 177.584 0.048 0.000 1.186 508 A CA 2.296 54.356 52.037 0.038 0.000 0.620 508 A CB -1.208 17.806 19.000 0.023 0.000 0.822 508 A HN 0.604 nan 8.150 nan 0.000 0.443 509 S N -0.805 114.936 115.700 0.069 0.000 2.389 509 S HA -0.234 4.236 4.470 0.000 0.000 0.231 509 S C 1.980 176.615 174.600 0.058 0.000 1.052 509 S CA 2.686 60.931 58.200 0.076 0.000 1.053 509 S CB -0.775 62.504 63.200 0.133 0.000 0.886 509 S HN 1.017 nan 8.310 nan 0.000 0.456 510 V N -0.611 119.337 119.914 0.057 0.000 2.326 510 V HA 0.309 4.429 4.120 0.000 0.000 0.238 510 V C 2.495 178.607 176.094 0.030 0.000 1.038 510 V CA 1.159 63.481 62.300 0.037 0.000 1.032 510 V CB -1.697 30.143 31.823 0.030 0.000 0.675 510 V HN 0.457 nan 8.190 nan 0.000 0.467 511 A N 1.750 124.589 122.820 0.032 0.000 1.906 511 A HA -0.248 4.072 4.320 0.000 0.000 0.222 511 A C 2.482 180.080 177.584 0.023 0.000 1.282 511 A CA 3.616 55.669 52.037 0.026 0.000 0.675 511 A CB -1.903 17.112 19.000 0.026 0.000 0.838 511 A HN 1.016 nan 8.150 nan 0.000 0.469 512 G N -0.633 108.182 108.800 0.025 0.000 2.631 512 G HA2 -0.312 3.648 3.960 0.000 0.000 0.219 512 G HA3 -0.312 3.648 3.960 0.000 0.000 0.219 512 G C 1.581 176.493 174.900 0.020 0.000 1.214 512 G CA 1.420 46.533 45.100 0.021 0.000 0.785 512 G HN 0.495 nan 8.290 nan 0.000 0.596 513 L N -0.513 120.723 121.223 0.021 0.000 1.956 513 L HA -0.144 4.196 4.340 0.000 0.000 0.216 513 L C 2.999 179.880 176.870 0.018 0.000 1.073 513 L CA 1.851 56.703 54.840 0.019 0.000 0.762 513 L CB -0.409 41.661 42.059 0.019 0.000 0.889 513 L HN 0.282 nan 8.230 nan 0.000 0.433 514 M N -0.003 119.608 119.600 0.018 0.000 2.128 514 M HA -0.295 4.185 4.480 0.000 0.000 0.253 514 M C 2.053 178.363 176.300 0.017 0.000 1.079 514 M CA 2.122 57.432 55.300 0.017 0.000 1.082 514 M CB -0.383 32.228 32.600 0.018 0.000 1.335 514 M HN 0.393 nan 8.290 nan 0.000 0.401 515 I N -2.271 118.309 120.570 0.016 0.000 3.334 515 I HA -0.038 4.132 4.170 0.000 0.000 0.282 515 I C 1.009 177.135 176.117 0.015 0.000 1.313 515 I CA 1.218 62.527 61.300 0.015 0.000 1.396 515 I CB -0.805 37.203 38.000 0.014 0.000 1.054 515 I HN 0.273 nan 8.210 nan 0.000 0.495 516 T N -2.003 112.561 114.554 0.016 0.000 3.243 516 T HA 0.256 4.606 4.350 0.000 0.000 0.264 516 T C 0.441 175.151 174.700 0.018 0.000 1.000 516 T CA -0.401 61.709 62.100 0.017 0.000 0.901 516 T CB -0.666 68.212 68.868 0.017 0.000 1.083 516 T HN 0.187 nan 8.240 nan 0.000 0.559 517 T N 2.223 116.787 114.554 0.017 0.000 2.832 517 T HA 0.358 4.708 4.350 0.000 0.000 0.296 517 T C 0.708 175.420 174.700 0.020 0.000 0.968 517 T CA -0.349 61.759 62.100 0.015 0.000 1.107 517 T CB 1.739 70.614 68.868 0.011 0.000 0.916 517 T HN 0.341 nan 8.240 nan 0.000 0.517 518 E N 0.705 120.921 120.200 0.026 0.000 2.536 518 E HA 0.213 4.563 4.350 0.000 0.000 0.220 518 E C -0.094 176.544 176.600 0.064 0.000 0.876 518 E CA -0.088 56.346 56.400 0.058 0.000 1.190 518 E CB 0.554 30.301 29.700 0.079 0.000 1.191 518 E HN 0.620 nan 8.360 nan 0.000 0.557 519 C N 0.239 119.527 119.300 -0.020 0.000 2.994 519 C HA 0.808 5.268 4.460 0.000 0.000 0.305 519 C C -1.628 173.275 174.990 -0.145 0.000 1.251 519 C CA -0.632 58.273 59.018 -0.189 0.000 1.478 519 C CB 0.741 28.314 27.740 -0.278 0.000 1.922 519 C HN 0.342 nan 8.230 nan 0.000 0.472 520 M N 4.242 123.731 119.600 -0.186 0.000 2.322 520 M HA 0.552 5.032 4.480 0.000 0.000 0.286 520 M C -1.229 175.119 176.300 0.079 0.000 1.111 520 M CA -0.420 54.884 55.300 0.008 0.000 0.941 520 M CB 2.136 34.830 32.600 0.157 0.000 1.671 520 M HN 0.412 nan 8.290 nan 0.000 0.470 521 V N 0.683 120.632 119.914 0.058 0.000 2.769 521 V HA 0.954 5.074 4.120 0.000 0.000 0.312 521 V C -0.253 175.824 176.094 -0.029 0.000 1.061 521 V CA -0.462 61.856 62.300 0.031 0.000 0.931 521 V CB 2.090 33.898 31.823 -0.026 0.000 1.010 521 V HN 0.962 nan 8.190 nan 0.000 0.433 522 T N 1.261 115.758 114.554 -0.095 0.000 2.663 522 T HA 0.322 4.672 4.350 0.000 0.000 0.305 522 T C -1.635 172.966 174.700 -0.165 0.000 1.660 522 T CA -0.506 61.474 62.100 -0.200 0.000 0.976 522 T CB 1.704 70.306 68.868 -0.443 0.000 1.705 522 T HN 0.716 nan 8.240 nan 0.000 0.494 523 D N 0.561 120.863 120.400 -0.162 0.000 2.414 523 D HA 0.536 5.176 4.640 0.000 0.000 0.251 523 D C -0.010 176.223 176.300 -0.113 0.000 1.252 523 D CA -0.227 53.708 54.000 -0.108 0.000 0.999 523 D CB 0.370 41.119 40.800 -0.085 0.000 1.093 523 D HN 0.397 nan 8.370 nan 0.000 0.515 524 L N 1.460 122.646 121.223 -0.062 0.000 2.379 524 L HA 0.294 4.634 4.340 0.000 0.000 0.269 524 L C -1.497 175.347 176.870 -0.043 0.000 1.084 524 L CA -1.603 53.213 54.840 -0.040 0.000 0.802 524 L CB 0.793 42.846 42.059 -0.010 0.000 1.175 524 L HN 0.343 nan 8.230 nan 0.000 0.448 525 P HA 0.067 nan 4.420 nan 0.000 0.272 525 P C -0.451 176.840 177.300 -0.016 0.000 1.542 525 P CA 0.633 63.719 63.100 -0.024 0.000 0.846 525 P CB -0.292 31.407 31.700 -0.003 0.000 1.782 526 K N 0.000 120.388 120.400 -0.020 0.000 2.780 526 K HA 0.000 4.320 4.320 0.000 0.000 0.191 526 K CA 0.000 nan 56.287 nan 0.000 0.838 526 K CB 0.000 nan 32.500 nan 0.000 1.064 526 K HN 0.000 nan 8.250 nan 0.000 0.543