REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1sx3_1_G DATA FIRST_RESID 2 DATA SEQUENCE AAKDVKFGND AGVKMLRGVN VLADAVKVTL GPKGRNVVLD KSFGAPTITK DATA SEQUENCE DGVSVAREIE LEDKFENMGA QMVKEVASKA NDAAGDGTTT ATVLAQAIIT DATA SEQUENCE EGLKAVAAGM NPMDLKRGID KAVTVAVEEL KALSVPCSDS KAIAQVGTIS DATA SEQUENCE ANSDETVGKL IAEAMDKVGK EGVITVEDGT GLQDELDVVE GMQFDRGYLS DATA SEQUENCE PYFINKPETG AVELESPFIL LADKKISNIR EMLPVLEAVA KAGKPLLIIA DATA SEQUENCE EDVEGEALAT LVVNTMRGIV KVAAVKAPGF GDRRKAMLQD IATLTGGTVI DATA SEQUENCE SEEIGMELEK ATLEDLGQAK RVVINKDTTT IIDGVGEEAA IQGRVAQIRQ DATA SEQUENCE QIEEATSDYD REKLQERVAK LAGGVAVIKV GAATEVEMKE KKARVEDALH DATA SEQUENCE ATRAAVEEGV VAGGGVALIR VASKLADLRG QNEDQNVGIK VALRAMEAPL DATA SEQUENCE RQIVLNCGEE PSVVANTVKG GDGNYGYNAA TEEYGNMIDM GILDPTKVTR DATA SEQUENCE SALQYAASVA GLMITTECMV TDLPK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.581 177.584 -0.004 0.000 1.274 2 A CA 0.000 52.033 52.037 -0.007 0.000 0.836 2 A CB 0.000 18.992 19.000 -0.012 0.000 0.831 3 A N 1.314 124.135 122.820 0.001 0.000 2.555 3 A HA 0.495 4.815 4.320 0.000 0.000 0.233 3 A C 0.205 177.791 177.584 0.004 0.000 1.060 3 A CA 0.520 52.561 52.037 0.007 0.000 0.759 3 A CB -0.082 18.925 19.000 0.012 0.000 0.995 3 A HN 0.622 nan 8.150 nan 0.000 0.506 4 K N 1.279 121.686 120.400 0.013 0.000 2.208 4 K HA 0.412 4.732 4.320 0.000 0.000 0.247 4 K C -1.035 175.591 176.600 0.044 0.000 0.953 4 K CA -0.728 55.566 56.287 0.011 0.000 0.837 4 K CB 1.652 34.157 32.500 0.008 0.000 1.131 4 K HN 0.759 nan 8.250 nan 0.000 0.431 5 D N 0.825 121.264 120.400 0.066 0.000 2.175 5 D HA 0.394 5.034 4.640 0.000 0.000 0.248 5 D C -1.199 175.251 176.300 0.250 0.000 1.047 5 D CA -0.583 53.521 54.000 0.174 0.000 0.883 5 D CB 1.328 42.284 40.800 0.261 0.000 1.180 5 D HN 0.049 nan 8.370 nan 0.000 0.438 6 V N 3.929 123.955 119.914 0.187 0.000 2.525 6 V HA 0.388 4.508 4.120 0.000 0.000 0.299 6 V C -0.065 175.958 176.094 -0.120 0.000 1.034 6 V CA -0.799 61.521 62.300 0.033 0.000 0.863 6 V CB 1.775 33.585 31.823 -0.022 0.000 0.999 6 V HN 0.419 nan 8.190 nan 0.000 0.423 7 K N 3.591 123.808 120.400 -0.305 0.000 2.328 7 K HA 0.807 5.127 4.320 0.000 0.000 0.246 7 K C -1.581 174.725 176.600 -0.490 0.000 0.955 7 K CA -0.556 55.500 56.287 -0.385 0.000 0.817 7 K CB 2.507 34.605 32.500 -0.670 0.000 1.208 7 K HN 0.450 nan 8.250 nan 0.000 0.432 8 F N -0.238 119.659 119.950 -0.090 0.000 2.593 8 F HA 0.430 4.957 4.527 0.000 0.000 0.320 8 F C 1.123 176.891 175.800 -0.054 0.000 1.060 8 F CA 0.006 57.978 58.000 -0.048 0.000 0.940 8 F CB 1.822 40.803 39.000 -0.031 0.000 1.268 8 F HN 0.809 nan 8.300 nan 0.000 0.475 9 G N 1.894 110.793 108.800 0.165 0.000 2.634 9 G HA2 -0.404 3.556 3.960 0.000 0.000 0.309 9 G HA3 -0.404 3.556 3.960 0.000 0.000 0.309 9 G C 1.178 176.099 174.900 0.034 0.000 1.265 9 G CA 0.743 45.896 45.100 0.089 0.000 0.998 9 G HN 0.694 nan 8.290 nan 0.000 0.551 10 N N 0.738 119.452 118.700 0.023 0.000 2.061 10 N HA -0.142 4.598 4.740 0.000 0.000 0.193 10 N C 1.826 177.324 175.510 -0.019 0.000 1.030 10 N CA 2.062 55.114 53.050 0.003 0.000 0.856 10 N CB -0.423 38.066 38.487 0.002 0.000 1.023 10 N HN 0.539 nan 8.380 nan 0.000 0.424 11 D N 0.617 120.999 120.400 -0.028 0.000 2.133 11 D HA -0.134 4.506 4.640 0.000 0.000 0.195 11 D C 1.795 178.013 176.300 -0.137 0.000 0.997 11 D CA 1.267 55.218 54.000 -0.080 0.000 0.840 11 D CB -0.394 40.349 40.800 -0.095 0.000 0.947 11 D HN 0.331 nan 8.370 nan 0.000 0.452 12 A N 0.487 123.231 122.820 -0.127 0.000 1.873 12 A HA 0.011 4.332 4.320 0.000 0.000 0.215 12 A C 2.405 179.958 177.584 -0.051 0.000 1.186 12 A CA 2.075 54.033 52.037 -0.133 0.000 0.616 12 A CB -1.096 17.846 19.000 -0.097 0.000 0.823 12 A HN 0.306 nan 8.150 nan 0.000 0.442 13 G N -0.174 108.611 108.800 -0.025 0.000 2.440 13 G HA2 -0.167 3.793 3.960 0.000 0.000 0.218 13 G HA3 -0.167 3.793 3.960 0.000 0.000 0.218 13 G C 1.673 176.569 174.900 -0.005 0.000 1.154 13 G CA 1.990 47.087 45.100 -0.005 0.000 0.767 13 G HN 1.084 nan 8.290 nan 0.000 0.552 14 V N -0.761 119.143 119.914 -0.017 0.000 2.515 14 V HA -0.027 4.093 4.120 0.000 0.000 0.250 14 V C 2.468 178.560 176.094 -0.003 0.000 1.058 14 V CA 2.189 64.483 62.300 -0.011 0.000 1.064 14 V CB -0.379 31.435 31.823 -0.015 0.000 0.675 14 V HN 0.122 nan 8.190 nan 0.000 0.461 15 K N 0.048 120.441 120.400 -0.011 0.000 2.026 15 K HA -0.032 4.289 4.320 0.000 0.000 0.208 15 K C 2.264 178.896 176.600 0.053 0.000 1.048 15 K CA 2.130 58.435 56.287 0.029 0.000 0.929 15 K CB -0.604 31.926 32.500 0.049 0.000 0.713 15 K HN 0.519 nan 8.250 nan 0.000 0.439 16 M N 0.440 120.069 119.600 0.048 0.000 2.108 16 M HA -0.195 4.285 4.480 0.000 0.000 0.261 16 M C 2.203 178.521 176.300 0.031 0.000 1.066 16 M CA 1.219 56.547 55.300 0.047 0.000 1.107 16 M CB -0.307 32.316 32.600 0.038 0.000 1.356 16 M HN 0.036 nan 8.290 nan 0.000 0.406 17 L N 0.268 121.504 121.223 0.022 0.000 2.093 17 L HA -0.151 4.189 4.340 0.000 0.000 0.208 17 L C 2.386 179.266 176.870 0.017 0.000 1.085 17 L CA 1.817 56.667 54.840 0.017 0.000 0.755 17 L CB -0.654 41.412 42.059 0.012 0.000 0.904 17 L HN 0.132 nan 8.230 nan 0.000 0.435 18 R N -0.076 120.436 120.500 0.020 0.000 2.073 18 R HA 0.019 4.359 4.340 0.000 0.000 0.229 18 R C 2.182 178.495 176.300 0.020 0.000 1.120 18 R CA 1.661 57.773 56.100 0.019 0.000 0.967 18 R CB -1.385 28.927 30.300 0.020 0.000 0.862 18 R HN 0.380 nan 8.270 nan 0.000 0.436 19 G N 0.258 109.074 108.800 0.027 0.000 2.418 19 G HA2 -0.233 3.727 3.960 0.000 0.000 0.217 19 G HA3 -0.233 3.727 3.960 0.000 0.000 0.217 19 G C 1.490 176.400 174.900 0.016 0.000 1.158 19 G CA 1.081 46.195 45.100 0.023 0.000 0.771 19 G HN 0.344 nan 8.290 nan 0.000 0.545 20 V N 0.790 120.714 119.914 0.017 0.000 2.343 20 V HA -0.167 3.954 4.120 0.000 0.000 0.247 20 V C 2.280 178.380 176.094 0.010 0.000 1.051 20 V CA 2.566 64.874 62.300 0.013 0.000 1.036 20 V CB -0.569 31.263 31.823 0.015 0.000 0.654 20 V HN 0.247 nan 8.190 nan 0.000 0.451 21 N N 0.554 119.260 118.700 0.011 0.000 2.166 21 N HA -0.097 4.644 4.740 0.000 0.000 0.186 21 N C 1.780 177.293 175.510 0.006 0.000 1.019 21 N CA 1.827 54.882 53.050 0.008 0.000 0.856 21 N CB -0.572 37.920 38.487 0.008 0.000 0.993 21 N HN 0.515 nan 8.380 nan 0.000 0.426 22 V N 1.274 121.192 119.914 0.007 0.000 2.358 22 V HA -0.145 3.975 4.120 0.000 0.000 0.246 22 V C 2.359 178.455 176.094 0.002 0.000 1.047 22 V CA 0.955 63.257 62.300 0.004 0.000 1.035 22 V CB -0.529 31.297 31.823 0.004 0.000 0.658 22 V HN 0.194 nan 8.190 nan 0.000 0.452 23 L N 0.941 122.166 121.223 0.003 0.000 1.994 23 L HA -0.099 4.241 4.340 0.000 0.000 0.208 23 L C 2.474 179.344 176.870 0.001 0.000 1.071 23 L CA 2.496 57.336 54.840 -0.000 0.000 0.745 23 L CB -0.823 41.236 42.059 -0.000 0.000 0.892 23 L HN 0.200 nan 8.230 nan 0.000 0.431 24 A N -0.642 122.180 122.820 0.003 0.000 1.902 24 A HA -0.235 4.085 4.320 0.000 0.000 0.217 24 A C 1.967 179.553 177.584 0.003 0.000 1.181 24 A CA 1.972 54.012 52.037 0.004 0.000 0.623 24 A CB -0.962 18.043 19.000 0.007 0.000 0.818 24 A HN 0.594 nan 8.150 nan 0.000 0.443 25 D N 0.090 120.491 120.400 0.003 0.000 2.144 25 D HA -0.045 4.596 4.640 0.000 0.000 0.199 25 D C 2.193 178.493 176.300 -0.000 0.000 0.984 25 D CA 1.529 55.530 54.000 0.002 0.000 0.834 25 D CB -0.440 40.361 40.800 0.002 0.000 0.955 25 D HN 0.439 nan 8.370 nan 0.000 0.465 26 A N 0.396 123.215 122.820 -0.001 0.000 1.898 26 A HA -0.096 4.225 4.320 0.000 0.000 0.216 26 A C 2.480 180.062 177.584 -0.003 0.000 1.181 26 A CA 0.992 53.027 52.037 -0.003 0.000 0.620 26 A CB -0.600 18.398 19.000 -0.004 0.000 0.819 26 A HN 0.149 nan 8.150 nan 0.000 0.442 27 V N 1.178 121.090 119.914 -0.003 0.000 2.379 27 V HA -0.201 3.919 4.120 0.000 0.000 0.245 27 V C 2.496 178.590 176.094 -0.001 0.000 1.044 27 V CA 2.133 64.431 62.300 -0.003 0.000 1.036 27 V CB -0.546 31.275 31.823 -0.003 0.000 0.664 27 V HN 0.834 nan 8.190 nan 0.000 0.453 28 K N 1.163 121.563 120.400 0.000 0.000 2.432 28 K HA -0.032 4.288 4.320 0.000 0.000 0.196 28 K C 1.735 178.336 176.600 0.001 0.000 1.038 28 K CA 1.448 57.736 56.287 0.002 0.000 0.986 28 K CB -0.296 32.206 32.500 0.004 0.000 0.782 28 K HN 0.481 nan 8.250 nan 0.000 0.485 29 V N -0.188 119.726 119.914 -0.000 0.000 2.970 29 V HA -0.100 4.020 4.120 0.000 0.000 0.260 29 V C 2.085 178.179 176.094 -0.001 0.000 1.100 29 V CA 1.587 63.887 62.300 -0.001 0.000 1.122 29 V CB -0.897 30.925 31.823 -0.001 0.000 0.721 29 V HN 0.495 nan 8.190 nan 0.000 0.483 30 T N -1.912 112.641 114.554 -0.002 0.000 3.129 30 T HA 0.242 4.592 4.350 0.000 0.000 0.251 30 T C 0.542 175.241 174.700 -0.002 0.000 1.117 30 T CA -0.073 62.026 62.100 -0.003 0.000 1.034 30 T CB -0.314 68.551 68.868 -0.005 0.000 0.968 30 T HN 0.396 nan 8.240 nan 0.000 0.526 31 L N 2.673 123.897 121.223 0.001 0.000 2.410 31 L HA 0.538 4.879 4.340 0.000 0.000 0.273 31 L C 0.870 177.742 176.870 0.003 0.000 1.144 31 L CA 1.525 56.367 54.840 0.003 0.000 0.863 31 L CB -0.547 41.516 42.059 0.006 0.000 1.140 31 L HN 0.657 nan 8.230 nan 0.000 0.463 32 G N 4.644 113.445 108.800 0.002 0.000 2.741 32 G HA2 -0.209 3.751 3.960 0.000 0.000 0.222 32 G HA3 -0.209 3.751 3.960 0.000 0.000 0.222 32 G C -1.853 173.045 174.900 -0.004 0.000 1.364 32 G CA -0.241 44.860 45.100 0.001 0.000 0.866 32 G HN 0.601 nan 8.290 nan 0.000 0.555 33 P HA 0.055 nan 4.420 nan 0.000 0.221 33 P C 0.983 178.276 177.300 -0.013 0.000 1.150 33 P CA 1.228 64.318 63.100 -0.016 0.000 0.800 33 P CB 0.119 31.801 31.700 -0.030 0.000 0.787 34 K N 0.335 120.732 120.400 -0.005 0.000 2.493 34 K HA 0.246 4.566 4.320 0.000 0.000 0.207 34 K C 0.999 177.599 176.600 0.000 0.000 1.033 34 K CA -0.212 56.074 56.287 -0.002 0.000 1.161 34 K CB 0.067 32.571 32.500 0.006 0.000 0.873 34 K HN 0.045 nan 8.250 nan 0.000 0.491 35 G N 1.698 110.497 108.800 -0.001 0.000 2.391 35 G HA2 -0.013 3.947 3.960 0.000 0.000 0.234 35 G HA3 -0.013 3.947 3.960 0.000 0.000 0.234 35 G C 0.171 175.070 174.900 -0.003 0.000 1.284 35 G CA -0.273 44.826 45.100 -0.001 0.000 0.873 35 G HN 0.087 nan 8.290 nan 0.000 0.549 36 R N 1.101 121.600 120.500 -0.002 0.000 2.549 36 R HA 0.189 4.529 4.340 0.000 0.000 0.267 36 R C 0.258 176.556 176.300 -0.004 0.000 1.045 36 R CA -0.788 55.310 56.100 -0.003 0.000 1.115 36 R CB 0.435 30.734 30.300 -0.002 0.000 1.121 36 R HN 0.662 nan 8.270 nan 0.000 0.543 37 N N -0.750 117.947 118.700 -0.004 0.000 2.525 37 N HA 0.207 4.948 4.740 0.000 0.000 0.271 37 N C -0.807 174.700 175.510 -0.005 0.000 1.194 37 N CA -0.207 52.840 53.050 -0.005 0.000 0.964 37 N CB 0.925 39.409 38.487 -0.005 0.000 1.126 37 N HN 0.095 nan 8.380 nan 0.000 0.452 38 V N 2.022 121.932 119.914 -0.006 0.000 2.540 38 V HA 0.347 4.467 4.120 0.000 0.000 0.302 38 V C -0.322 175.767 176.094 -0.007 0.000 1.035 38 V CA -0.803 61.493 62.300 -0.006 0.000 0.873 38 V CB 1.830 33.649 31.823 -0.007 0.000 0.992 38 V HN 0.320 nan 8.190 nan 0.000 0.428 39 V N 6.282 126.191 119.914 -0.007 0.000 2.394 39 V HA 0.491 4.612 4.120 0.000 0.000 0.282 39 V C -0.260 175.829 176.094 -0.009 0.000 1.031 39 V CA -0.464 61.831 62.300 -0.008 0.000 0.881 39 V CB 1.469 33.288 31.823 -0.008 0.000 0.982 39 V HN 0.625 nan 8.190 nan 0.000 0.451 40 L N 3.741 124.958 121.223 -0.009 0.000 2.298 40 L HA 0.513 4.853 4.340 0.000 0.000 0.284 40 L C -0.097 176.766 176.870 -0.012 0.000 1.013 40 L CA -0.591 54.242 54.840 -0.011 0.000 0.824 40 L CB 1.576 43.629 42.059 -0.009 0.000 1.221 40 L HN 0.509 nan 8.230 nan 0.000 0.418 41 D N 3.420 123.809 120.400 -0.017 0.000 2.399 41 D HA 0.189 4.829 4.640 0.000 0.000 0.241 41 D C -0.476 175.809 176.300 -0.023 0.000 1.133 41 D CA 0.420 54.405 54.000 -0.025 0.000 0.890 41 D CB 0.957 41.736 40.800 -0.034 0.000 1.201 41 D HN 0.349 nan 8.370 nan 0.000 0.432 42 K N 0.336 120.720 120.400 -0.028 0.000 2.422 42 K HA 0.168 4.488 4.320 0.000 0.000 0.251 42 K C 0.804 177.367 176.600 -0.063 0.000 0.933 42 K CA -0.522 55.754 56.287 -0.017 0.000 0.798 42 K CB 1.746 34.255 32.500 0.014 0.000 1.238 42 K HN 0.382 nan 8.250 nan 0.000 0.428 43 S N 1.674 117.323 115.700 -0.084 0.000 2.474 43 S HA 0.013 4.483 4.470 0.000 0.000 0.235 43 S C 0.288 174.552 174.600 -0.559 0.000 0.997 43 S CA 0.590 58.607 58.200 -0.305 0.000 0.949 43 S CB -0.164 62.862 63.200 -0.290 0.000 0.766 43 S HN 0.387 nan 8.310 nan 0.000 0.517 44 F N 0.869 120.816 119.950 -0.004 0.000 2.556 44 F HA 0.661 5.189 4.527 0.000 0.000 0.314 44 F C 0.977 176.774 175.800 -0.004 0.000 1.106 44 F CA 0.010 58.008 58.000 -0.004 0.000 0.911 44 F CB 1.744 40.742 39.000 -0.004 0.000 1.190 44 F HN 0.352 nan 8.300 nan 0.000 0.448 45 G N 1.239 110.126 108.800 0.145 0.000 2.593 45 G HA2 0.172 4.133 3.960 0.000 0.000 0.237 45 G HA3 0.172 4.133 3.960 0.000 0.000 0.237 45 G C -0.627 174.298 174.900 0.041 0.000 1.312 45 G CA -0.571 44.582 45.100 0.087 0.000 0.896 45 G HN 1.226 nan 8.290 nan 0.000 0.574 46 A N 1.263 124.102 122.820 0.032 0.000 2.371 46 A HA 0.737 5.057 4.320 0.000 0.000 0.257 46 A C -1.091 176.500 177.584 0.012 0.000 1.089 46 A CA -0.078 51.968 52.037 0.016 0.000 0.794 46 A CB -0.064 18.944 19.000 0.014 0.000 1.029 46 A HN 0.808 nan 8.150 nan 0.000 0.488 47 P HA 0.230 nan 4.420 nan 0.000 0.272 47 P C -0.192 177.109 177.300 0.002 0.000 1.240 47 P CA -0.066 63.033 63.100 -0.001 0.000 0.791 47 P CB 0.227 31.922 31.700 -0.007 0.000 0.978 48 T N 1.370 115.924 114.554 0.000 0.000 2.856 48 T HA 0.456 4.806 4.350 0.000 0.000 0.292 48 T C 0.346 175.044 174.700 -0.003 0.000 0.980 48 T CA -0.096 62.004 62.100 -0.000 0.000 1.091 48 T CB -0.061 68.806 68.868 -0.001 0.000 0.936 48 T HN 0.177 nan 8.240 nan 0.000 0.503 49 I N 2.703 123.271 120.570 -0.003 0.000 2.389 49 I HA 0.490 4.661 4.170 0.000 0.000 0.288 49 I C 0.325 176.439 176.117 -0.006 0.000 0.999 49 I CA -0.482 60.815 61.300 -0.005 0.000 1.129 49 I CB 1.895 39.893 38.000 -0.004 0.000 1.288 49 I HN 0.530 nan 8.210 nan 0.000 0.444 50 T N 4.418 118.968 114.554 -0.007 0.000 2.868 50 T HA 0.417 4.767 4.350 0.000 0.000 0.306 50 T C -0.243 174.452 174.700 -0.009 0.000 1.224 50 T CA -0.615 61.480 62.100 -0.008 0.000 1.012 50 T CB 1.724 70.587 68.868 -0.009 0.000 1.221 50 T HN 0.649 nan 8.240 nan 0.000 0.499 51 K N 1.587 121.981 120.400 -0.010 0.000 2.478 51 K HA 0.235 4.555 4.320 0.000 0.000 0.205 51 K C -0.802 175.791 176.600 -0.011 0.000 1.033 51 K CA -0.276 56.005 56.287 -0.009 0.000 1.091 51 K CB 0.491 32.985 32.500 -0.009 0.000 0.844 51 K HN 0.501 nan 8.250 nan 0.000 0.507 52 D N -0.461 119.932 120.400 -0.013 0.000 2.381 52 D HA 0.180 4.820 4.640 0.000 0.000 0.235 52 D C 1.167 177.458 176.300 -0.015 0.000 1.068 52 D CA -0.436 53.555 54.000 -0.016 0.000 0.832 52 D CB 1.484 42.272 40.800 -0.019 0.000 1.101 52 D HN 0.091 nan 8.370 nan 0.000 0.515 53 G N 2.294 111.086 108.800 -0.014 0.000 2.440 53 G HA2 -0.231 3.729 3.960 0.000 0.000 0.218 53 G HA3 -0.231 3.729 3.960 0.000 0.000 0.218 53 G C 1.460 176.351 174.900 -0.015 0.000 1.154 53 G CA 0.918 46.011 45.100 -0.012 0.000 0.767 53 G HN 0.481 nan 8.290 nan 0.000 0.552 54 V N 1.204 121.107 119.914 -0.019 0.000 2.332 54 V HA -0.210 3.910 4.120 0.000 0.000 0.248 54 V C 3.106 179.188 176.094 -0.021 0.000 1.055 54 V CA 2.237 64.523 62.300 -0.022 0.000 1.038 54 V CB -0.685 31.121 31.823 -0.027 0.000 0.651 54 V HN 0.370 nan 8.190 nan 0.000 0.450 55 S N -0.083 115.606 115.700 -0.019 0.000 2.383 55 S HA -0.168 4.302 4.470 0.000 0.000 0.229 55 S C 2.003 176.595 174.600 -0.015 0.000 1.030 55 S CA 1.557 59.747 58.200 -0.017 0.000 1.002 55 S CB -0.260 62.931 63.200 -0.015 0.000 0.829 55 S HN 0.415 nan 8.310 nan 0.000 0.467 56 V N 1.888 121.793 119.914 -0.014 0.000 2.307 56 V HA -0.155 3.965 4.120 0.000 0.000 0.245 56 V C 2.659 178.745 176.094 -0.013 0.000 1.045 56 V CA 1.646 63.939 62.300 -0.012 0.000 1.024 56 V CB -1.224 30.593 31.823 -0.010 0.000 0.651 56 V HN 0.539 nan 8.190 nan 0.000 0.449 57 A N 0.006 122.817 122.820 -0.015 0.000 1.902 57 A HA -0.209 4.111 4.320 0.000 0.000 0.217 57 A C 2.357 179.930 177.584 -0.018 0.000 1.181 57 A CA 1.621 53.649 52.037 -0.016 0.000 0.623 57 A CB -0.518 18.471 19.000 -0.017 0.000 0.818 57 A HN 0.487 nan 8.150 nan 0.000 0.443 58 R N -0.329 120.159 120.500 -0.020 0.000 2.139 58 R HA -0.136 4.204 4.340 0.000 0.000 0.243 58 R C 1.600 177.888 176.300 -0.019 0.000 1.145 58 R CA 1.392 57.479 56.100 -0.022 0.000 0.976 58 R CB -0.260 30.026 30.300 -0.022 0.000 0.866 58 R HN 0.505 nan 8.270 nan 0.000 0.449 59 E N 0.301 120.491 120.200 -0.017 0.000 2.358 59 E HA -0.007 4.343 4.350 0.000 0.000 0.195 59 E C 0.556 177.147 176.600 -0.015 0.000 1.010 59 E CA 0.334 56.725 56.400 -0.015 0.000 0.856 59 E CB 0.145 29.837 29.700 -0.014 0.000 0.795 59 E HN 0.173 nan 8.360 nan 0.000 0.504 60 I N 2.078 122.640 120.570 -0.015 0.000 2.452 60 I HA 0.133 4.303 4.170 0.000 0.000 0.287 60 I C 0.427 176.535 176.117 -0.015 0.000 1.079 60 I CA 0.187 61.480 61.300 -0.013 0.000 1.387 60 I CB 0.156 38.150 38.000 -0.011 0.000 1.404 60 I HN -0.034 nan 8.210 nan 0.000 0.522 61 E N 6.921 127.113 120.200 -0.015 0.000 2.335 61 E HA 0.571 4.921 4.350 0.000 0.000 0.280 61 E C -1.852 174.740 176.600 -0.015 0.000 0.918 61 E CA -0.617 55.772 56.400 -0.017 0.000 0.765 61 E CB 2.199 31.887 29.700 -0.020 0.000 1.218 61 E HN 0.446 nan 8.360 nan 0.000 0.425 62 L N 3.018 124.232 121.223 -0.014 0.000 2.319 62 L HA 0.422 4.762 4.340 0.000 0.000 0.267 62 L C 1.360 178.223 176.870 -0.012 0.000 1.011 62 L CA -0.648 54.187 54.840 -0.009 0.000 0.818 62 L CB 1.684 43.743 42.059 0.000 0.000 1.316 62 L HN 0.755 nan 8.230 nan 0.000 0.432 63 E N 0.521 120.718 120.200 -0.006 0.000 2.016 63 E HA -0.159 4.191 4.350 0.000 0.000 0.190 63 E C 0.417 177.014 176.600 -0.005 0.000 0.985 63 E CA 0.563 56.958 56.400 -0.007 0.000 0.802 63 E CB 0.241 29.941 29.700 -0.001 0.000 0.762 63 E HN 0.666 nan 8.360 nan 0.000 0.448 64 D N 0.716 121.125 120.400 0.015 0.000 2.450 64 D HA -0.079 4.561 4.640 0.000 0.000 0.247 64 D C 0.593 176.900 176.300 0.012 0.000 1.162 64 D CA 0.235 54.259 54.000 0.040 0.000 0.879 64 D CB 0.908 41.754 40.800 0.076 0.000 1.163 64 D HN 0.070 nan 8.370 nan 0.000 0.472 65 K N 3.550 123.920 120.400 -0.050 0.000 2.217 65 K HA -0.088 4.232 4.320 0.000 0.000 0.202 65 K C 1.803 178.239 176.600 -0.272 0.000 1.051 65 K CA 0.718 56.884 56.287 -0.202 0.000 0.952 65 K CB -0.026 32.269 32.500 -0.343 0.000 0.736 65 K HN 0.467 nan 8.250 nan 0.000 0.453 66 F N 1.972 121.910 119.950 -0.020 0.000 2.187 66 F HA -0.015 4.512 4.527 0.000 0.000 0.295 66 F C 2.326 178.115 175.800 -0.019 0.000 1.091 66 F CA 0.872 58.857 58.000 -0.024 0.000 1.308 66 F CB -0.336 38.648 39.000 -0.026 0.000 1.030 66 F HN 0.025 nan 8.300 nan 0.000 0.487 67 E N 0.200 120.497 120.200 0.162 0.000 2.085 67 E HA -0.268 4.082 4.350 0.000 0.000 0.194 67 E C 1.793 178.417 176.600 0.040 0.000 0.994 67 E CA 1.425 57.875 56.400 0.083 0.000 0.801 67 E CB -0.395 29.342 29.700 0.062 0.000 0.743 67 E HN 0.303 nan 8.360 nan 0.000 0.453 68 N N 0.732 119.440 118.700 0.013 0.000 2.104 68 N HA -0.170 4.570 4.740 0.000 0.000 0.190 68 N C 1.753 177.253 175.510 -0.018 0.000 1.024 68 N CA 1.371 54.413 53.050 -0.014 0.000 0.853 68 N CB -0.032 38.433 38.487 -0.038 0.000 1.008 68 N HN 0.078 nan 8.380 nan 0.000 0.424 69 M N -0.757 118.828 119.600 -0.025 0.000 2.108 69 M HA -0.062 4.418 4.480 0.000 0.000 0.261 69 M C 2.175 178.480 176.300 0.008 0.000 1.066 69 M CA 1.792 57.081 55.300 -0.018 0.000 1.107 69 M CB -0.608 31.978 32.600 -0.025 0.000 1.356 69 M HN 0.328 nan 8.290 nan 0.000 0.406 70 G N -0.289 108.529 108.800 0.030 0.000 2.422 70 G HA2 -0.137 3.823 3.960 0.000 0.000 0.218 70 G HA3 -0.137 3.823 3.960 0.000 0.000 0.218 70 G C 1.610 176.518 174.900 0.014 0.000 1.146 70 G CA 0.977 46.092 45.100 0.026 0.000 0.769 70 G HN 0.551 nan 8.290 nan 0.000 0.547 71 A N 0.201 123.026 122.820 0.009 0.000 1.877 71 A HA -0.076 4.244 4.320 0.000 0.000 0.216 71 A C 2.414 179.995 177.584 -0.005 0.000 1.186 71 A CA 1.929 53.967 52.037 0.002 0.000 0.620 71 A CB -0.323 18.676 19.000 -0.002 0.000 0.822 71 A HN 0.318 nan 8.150 nan 0.000 0.443 72 Q N -0.619 119.175 119.800 -0.010 0.000 2.172 72 Q HA -0.047 4.293 4.340 0.000 0.000 0.200 72 Q C 2.121 178.113 176.000 -0.013 0.000 0.964 72 Q CA 1.416 57.210 55.803 -0.016 0.000 0.855 72 Q CB -0.523 28.202 28.738 -0.023 0.000 0.918 72 Q HN 0.794 nan 8.270 nan 0.000 0.444 73 M N -0.353 119.244 119.600 -0.005 0.000 2.099 73 M HA -0.117 4.364 4.480 0.000 0.000 0.262 73 M C 2.301 178.603 176.300 0.003 0.000 1.067 73 M CA 1.102 56.403 55.300 0.000 0.000 1.124 73 M CB -0.477 32.128 32.600 0.008 0.000 1.353 73 M HN 0.052 nan 8.290 nan 0.000 0.410 74 V N 0.501 120.419 119.914 0.006 0.000 2.490 74 V HA -0.248 3.872 4.120 0.000 0.000 0.250 74 V C 2.047 178.139 176.094 -0.003 0.000 1.061 74 V CA 1.951 64.256 62.300 0.008 0.000 1.064 74 V CB -0.415 31.415 31.823 0.012 0.000 0.670 74 V HN 0.413 nan 8.190 nan 0.000 0.461 75 K N -0.258 120.136 120.400 -0.010 0.000 2.281 75 K HA -0.166 4.155 4.320 0.000 0.000 0.203 75 K C 2.028 178.607 176.600 -0.035 0.000 1.046 75 K CA 1.480 57.755 56.287 -0.021 0.000 0.938 75 K CB -0.103 32.383 32.500 -0.023 0.000 0.737 75 K HN 0.489 nan 8.250 nan 0.000 0.458 76 E N 0.145 120.325 120.200 -0.033 0.000 2.268 76 E HA -0.137 4.214 4.350 0.000 0.000 0.195 76 E C 1.853 178.403 176.600 -0.083 0.000 0.995 76 E CA 0.660 57.029 56.400 -0.053 0.000 0.836 76 E CB 0.063 29.743 29.700 -0.034 0.000 0.763 76 E HN 0.110 nan 8.360 nan 0.000 0.491 77 V N 1.452 121.339 119.914 -0.044 0.000 2.229 77 V HA -0.264 3.856 4.120 0.000 0.000 0.243 77 V C 2.479 178.523 176.094 -0.082 0.000 1.042 77 V CA 1.918 64.199 62.300 -0.032 0.000 1.000 77 V CB -0.941 30.901 31.823 0.031 0.000 0.637 77 V HN 0.259 nan 8.190 nan 0.000 0.446 78 A N 0.741 123.532 122.820 -0.049 0.000 1.903 78 A HA -0.295 4.025 4.320 0.000 0.000 0.219 78 A C 2.548 180.074 177.584 -0.096 0.000 1.191 78 A CA 3.095 55.101 52.037 -0.052 0.000 0.638 78 A CB -0.991 17.989 19.000 -0.033 0.000 0.823 78 A HN 0.732 nan 8.150 nan 0.000 0.451 79 S N -0.493 115.142 115.700 -0.109 0.000 2.387 79 S HA -0.124 4.346 4.470 0.000 0.000 0.226 79 S C 1.847 176.331 174.600 -0.192 0.000 1.026 79 S CA 1.407 59.537 58.200 -0.116 0.000 0.972 79 S CB -0.293 62.856 63.200 -0.085 0.000 0.814 79 S HN 0.591 nan 8.310 nan 0.000 0.477 80 K N 1.694 121.892 120.400 -0.335 0.000 2.057 80 K HA 0.187 4.507 4.320 0.000 0.000 0.206 80 K C 2.542 178.748 176.600 -0.656 0.000 1.050 80 K CA 1.088 57.011 56.287 -0.607 0.000 0.935 80 K CB -0.564 31.299 32.500 -1.062 0.000 0.715 80 K HN 0.471 nan 8.250 nan 0.000 0.439 81 A N 1.655 124.174 122.820 -0.502 0.000 1.908 81 A HA -0.256 4.064 4.320 0.000 0.000 0.218 81 A C 1.974 179.535 177.584 -0.039 0.000 1.181 81 A CA 2.032 54.011 52.037 -0.096 0.000 0.627 81 A CB -0.715 18.313 19.000 0.046 0.000 0.818 81 A HN 0.286 nan 8.150 nan 0.000 0.445 82 N N 0.354 119.012 118.700 -0.071 0.000 2.058 82 N HA -0.156 4.585 4.740 0.000 0.000 0.191 82 N C 1.180 176.680 175.510 -0.016 0.000 1.037 82 N CA 1.875 54.906 53.050 -0.032 0.000 0.848 82 N CB -0.348 38.111 38.487 -0.046 0.000 1.021 82 N HN 0.410 nan 8.380 nan 0.000 0.422 83 D N -0.301 120.066 120.400 -0.056 0.000 2.149 83 D HA -0.105 4.535 4.640 0.000 0.000 0.198 83 D C 1.613 177.916 176.300 0.006 0.000 0.990 83 D CA 1.378 55.358 54.000 -0.033 0.000 0.839 83 D CB -0.422 40.335 40.800 -0.072 0.000 0.948 83 D HN 0.442 nan 8.370 nan 0.000 0.460 84 A N -0.006 122.827 122.820 0.021 0.000 1.935 84 A HA 0.343 4.663 4.320 0.000 0.000 0.214 84 A C 1.970 179.605 177.584 0.085 0.000 1.178 84 A CA 1.531 53.620 52.037 0.086 0.000 0.640 84 A CB 0.141 19.269 19.000 0.212 0.000 0.825 84 A HN 0.223 nan 8.150 nan 0.000 0.447 85 A N -2.670 120.209 122.820 0.098 0.000 2.498 85 A HA 0.468 4.788 4.320 0.000 0.000 0.238 85 A C 1.585 179.290 177.584 0.202 0.000 1.225 85 A CA 1.037 53.140 52.037 0.110 0.000 0.978 85 A CB -0.399 18.664 19.000 0.106 0.000 1.142 85 A HN 1.781 nan 8.150 nan 0.000 0.552 86 G N -0.206 108.704 108.800 0.182 0.000 2.233 86 G HA2 -0.211 3.749 3.960 0.000 0.000 0.270 86 G HA3 -0.211 3.749 3.960 0.000 0.000 0.270 86 G C -0.101 174.835 174.900 0.060 0.000 1.011 86 G CA 1.029 46.239 45.100 0.182 0.000 0.762 86 G HN 0.787 nan 8.290 nan 0.000 0.511 87 D N -3.095 117.349 120.400 0.074 0.000 2.725 87 D HA 0.543 5.184 4.640 0.000 0.000 0.292 87 D C 0.872 177.196 176.300 0.040 0.000 1.288 87 D CA 1.113 55.132 54.000 0.033 0.000 0.784 87 D CB 0.323 41.160 40.800 0.061 0.000 1.308 87 D HN 1.293 nan 8.370 nan 0.000 0.429 88 G N -0.180 108.637 108.800 0.028 0.000 2.143 88 G HA2 -0.296 3.664 3.960 0.000 0.000 0.249 88 G HA3 -0.296 3.664 3.960 0.000 0.000 0.249 88 G C 0.959 175.876 174.900 0.029 0.000 0.981 88 G CA 1.694 46.815 45.100 0.034 0.000 0.665 88 G HN 0.909 nan 8.290 nan 0.000 0.528 89 T N -3.280 111.281 114.554 0.013 0.000 2.904 89 T HA -0.009 4.342 4.350 0.000 0.000 0.267 89 T C 2.189 176.893 174.700 0.007 0.000 1.059 89 T CA 2.408 64.511 62.100 0.005 0.000 1.137 89 T CB -0.319 68.541 68.868 -0.013 0.000 0.879 89 T HN 0.270 nan 8.240 nan 0.000 0.467 90 T N 1.881 116.439 114.554 0.006 0.000 2.851 90 T HA -0.027 4.323 4.350 0.000 0.000 0.262 90 T C 2.233 176.941 174.700 0.013 0.000 1.043 90 T CA 1.594 63.698 62.100 0.006 0.000 1.140 90 T CB -0.820 68.050 68.868 0.003 0.000 0.872 90 T HN 0.465 nan 8.240 nan 0.000 0.446 91 T N 2.321 116.886 114.554 0.018 0.000 2.720 91 T HA -0.112 4.239 4.350 0.000 0.000 0.268 91 T C 2.379 177.097 174.700 0.030 0.000 1.037 91 T CA 1.302 63.416 62.100 0.023 0.000 1.144 91 T CB -0.581 68.304 68.868 0.027 0.000 0.864 91 T HN 0.429 nan 8.240 nan 0.000 0.444 92 A N 0.964 123.807 122.820 0.038 0.000 1.940 92 A HA -0.133 4.187 4.320 0.000 0.000 0.219 92 A C 2.542 180.150 177.584 0.039 0.000 1.176 92 A CA 2.076 54.144 52.037 0.051 0.000 0.631 92 A CB -1.078 17.963 19.000 0.068 0.000 0.814 92 A HN 0.480 nan 8.150 nan 0.000 0.446 93 T N -0.891 113.678 114.554 0.026 0.000 2.896 93 T HA -0.066 4.284 4.350 0.000 0.000 0.263 93 T C 1.984 176.695 174.700 0.018 0.000 1.050 93 T CA 1.391 63.502 62.100 0.019 0.000 1.140 93 T CB -0.394 68.479 68.868 0.009 0.000 0.877 93 T HN 0.473 nan 8.240 nan 0.000 0.457 94 V N 1.466 121.390 119.914 0.017 0.000 2.343 94 V HA -0.094 4.027 4.120 0.000 0.000 0.247 94 V C 2.178 178.283 176.094 0.018 0.000 1.051 94 V CA 1.588 63.898 62.300 0.015 0.000 1.036 94 V CB -0.812 31.018 31.823 0.013 0.000 0.654 94 V HN 0.489 nan 8.190 nan 0.000 0.451 95 L N 0.562 121.799 121.223 0.023 0.000 2.042 95 L HA -0.102 4.238 4.340 0.000 0.000 0.210 95 L C 3.002 179.887 176.870 0.025 0.000 1.076 95 L CA 1.863 56.718 54.840 0.024 0.000 0.749 95 L CB -0.991 41.085 42.059 0.030 0.000 0.893 95 L HN 0.479 nan 8.230 nan 0.000 0.432 96 A N -0.520 122.318 122.820 0.029 0.000 1.877 96 A HA -0.289 4.032 4.320 0.000 0.000 0.216 96 A C 2.279 179.876 177.584 0.022 0.000 1.186 96 A CA 1.896 53.951 52.037 0.029 0.000 0.620 96 A CB -0.653 18.367 19.000 0.033 0.000 0.822 96 A HN 0.502 nan 8.150 nan 0.000 0.443 97 Q N -0.471 119.340 119.800 0.018 0.000 2.050 97 Q HA -0.152 4.188 4.340 0.000 0.000 0.202 97 Q C 2.173 178.181 176.000 0.013 0.000 0.980 97 Q CA 1.781 57.593 55.803 0.015 0.000 0.840 97 Q CB -0.379 28.366 28.738 0.012 0.000 0.898 97 Q HN 0.581 nan 8.270 nan 0.000 0.424 98 A N 0.774 123.602 122.820 0.013 0.000 1.908 98 A HA -0.179 4.141 4.320 0.000 0.000 0.218 98 A C 1.985 179.576 177.584 0.012 0.000 1.181 98 A CA 1.529 53.573 52.037 0.012 0.000 0.627 98 A CB -0.650 18.357 19.000 0.011 0.000 0.818 98 A HN 0.504 nan 8.150 nan 0.000 0.445 99 I N -0.686 119.892 120.570 0.014 0.000 2.286 99 I HA -0.208 3.962 4.170 0.000 0.000 0.245 99 I C 2.294 178.419 176.117 0.014 0.000 1.104 99 I CA 1.144 62.452 61.300 0.014 0.000 1.397 99 I CB -0.310 37.700 38.000 0.016 0.000 1.072 99 I HN 0.278 nan 8.210 nan 0.000 0.417 100 I N 0.329 120.908 120.570 0.015 0.000 2.179 100 I HA -0.272 3.898 4.170 0.000 0.000 0.242 100 I C 2.586 178.711 176.117 0.012 0.000 1.088 100 I CA 1.557 62.866 61.300 0.015 0.000 1.357 100 I CB -0.584 37.426 38.000 0.017 0.000 1.051 100 I HN 0.206 nan 8.210 nan 0.000 0.409 101 T N 0.281 114.842 114.554 0.011 0.000 2.665 101 T HA -0.186 4.165 4.350 0.000 0.000 0.268 101 T C 1.782 176.487 174.700 0.008 0.000 1.035 101 T CA 1.444 63.550 62.100 0.009 0.000 1.151 101 T CB -0.178 68.695 68.868 0.009 0.000 0.862 101 T HN 0.321 nan 8.240 nan 0.000 0.438 102 E N 0.327 120.532 120.200 0.008 0.000 2.230 102 E HA 0.073 4.423 4.350 0.000 0.000 0.192 102 E C 2.536 179.140 176.600 0.008 0.000 0.987 102 E CA 0.663 57.067 56.400 0.007 0.000 0.841 102 E CB -0.565 29.139 29.700 0.007 0.000 0.783 102 E HN 0.559 nan 8.360 nan 0.000 0.481 103 G N 1.566 110.372 108.800 0.009 0.000 2.404 103 G HA2 -0.200 3.760 3.960 0.000 0.000 0.215 103 G HA3 -0.200 3.760 3.960 0.000 0.000 0.215 103 G C 1.723 176.628 174.900 0.009 0.000 1.174 103 G CA 0.326 45.431 45.100 0.009 0.000 0.780 103 G HN 0.145 nan 8.290 nan 0.000 0.537 104 L N -0.214 121.015 121.223 0.010 0.000 2.093 104 L HA -0.009 4.332 4.340 0.000 0.000 0.208 104 L C 2.924 179.799 176.870 0.007 0.000 1.085 104 L CA 1.010 55.856 54.840 0.009 0.000 0.755 104 L CB -0.276 41.789 42.059 0.010 0.000 0.904 104 L HN 0.180 nan 8.230 nan 0.000 0.435 105 K N 0.033 120.437 120.400 0.007 0.000 2.057 105 K HA -0.164 4.157 4.320 0.000 0.000 0.207 105 K C 2.233 178.836 176.600 0.005 0.000 1.049 105 K CA 1.360 57.650 56.287 0.005 0.000 0.931 105 K CB -0.168 32.335 32.500 0.005 0.000 0.714 105 K HN 0.285 nan 8.250 nan 0.000 0.440 106 A N 0.760 123.584 122.820 0.006 0.000 1.877 106 A HA -0.139 4.181 4.320 0.000 0.000 0.216 106 A C 2.293 179.880 177.584 0.006 0.000 1.186 106 A CA 1.514 53.555 52.037 0.005 0.000 0.620 106 A CB -0.701 18.303 19.000 0.006 0.000 0.822 106 A HN 0.093 nan 8.150 nan 0.000 0.443 107 V N -0.058 119.860 119.914 0.007 0.000 2.287 107 V HA -0.296 3.824 4.120 0.000 0.000 0.248 107 V C 3.047 179.146 176.094 0.007 0.000 1.053 107 V CA 2.071 64.376 62.300 0.008 0.000 1.027 107 V CB -1.255 30.574 31.823 0.011 0.000 0.646 107 V HN 0.626 nan 8.190 nan 0.000 0.447 108 A N -0.194 122.630 122.820 0.006 0.000 2.019 108 A HA -0.043 4.277 4.320 0.000 0.000 0.219 108 A C 2.212 179.798 177.584 0.003 0.000 1.164 108 A CA 1.756 53.796 52.037 0.004 0.000 0.644 108 A CB -0.565 18.437 19.000 0.003 0.000 0.805 108 A HN 0.620 nan 8.150 nan 0.000 0.449 109 A N -1.909 120.913 122.820 0.003 0.000 2.238 109 A HA 0.410 4.730 4.320 0.000 0.000 0.208 109 A C 1.726 179.312 177.584 0.002 0.000 1.177 109 A CA 1.198 53.236 52.037 0.002 0.000 0.804 109 A CB -0.863 18.138 19.000 0.003 0.000 0.823 109 A HN 1.841 nan 8.150 nan 0.000 0.482 110 G N -1.844 106.958 108.800 0.003 0.000 2.159 110 G HA2 -0.224 3.736 3.960 0.000 0.000 0.227 110 G HA3 -0.224 3.736 3.960 0.000 0.000 0.227 110 G C 0.171 175.074 174.900 0.004 0.000 0.986 110 G CA 0.208 45.310 45.100 0.003 0.000 0.651 110 G HN 0.379 nan 8.290 nan 0.000 0.523 111 M N 0.745 120.348 119.600 0.005 0.000 2.255 111 M HA 0.259 4.739 4.480 0.000 0.000 0.336 111 M C 0.696 177.000 176.300 0.006 0.000 1.135 111 M CA -0.573 54.730 55.300 0.005 0.000 1.145 111 M CB 0.511 33.114 32.600 0.005 0.000 1.473 111 M HN 0.163 nan 8.290 nan 0.000 0.462 112 N N 2.895 121.599 118.700 0.006 0.000 2.431 112 N HA 0.086 4.826 4.740 0.000 0.000 0.265 112 N C -2.097 173.418 175.510 0.009 0.000 1.184 112 N CA -1.312 51.742 53.050 0.007 0.000 0.943 112 N CB 1.041 39.532 38.487 0.006 0.000 1.080 112 N HN 0.280 nan 8.380 nan 0.000 0.477 113 P HA -0.136 nan 4.420 nan 0.000 0.215 113 P C 1.633 178.939 177.300 0.011 0.000 1.153 113 P CA 1.419 64.526 63.100 0.012 0.000 0.853 113 P CB 0.196 31.906 31.700 0.016 0.000 0.788 114 M N -0.948 118.659 119.600 0.011 0.000 2.175 114 M HA -0.107 4.373 4.480 0.000 0.000 0.264 114 M C 1.454 177.758 176.300 0.007 0.000 1.063 114 M CA 1.585 56.890 55.300 0.009 0.000 1.119 114 M CB -1.675 30.930 32.600 0.009 0.000 1.377 114 M HN -0.011 nan 8.290 nan 0.000 0.415 115 D N 0.806 121.210 120.400 0.007 0.000 2.144 115 D HA -0.053 4.587 4.640 0.000 0.000 0.200 115 D C 2.335 178.638 176.300 0.005 0.000 0.978 115 D CA 0.995 54.998 54.000 0.005 0.000 0.833 115 D CB -0.176 40.627 40.800 0.005 0.000 0.961 115 D HN 0.334 nan 8.370 nan 0.000 0.470 116 L N 0.807 122.034 121.223 0.006 0.000 2.017 116 L HA -0.185 4.155 4.340 0.000 0.000 0.208 116 L C 2.564 179.438 176.870 0.006 0.000 1.073 116 L CA 1.245 56.089 54.840 0.006 0.000 0.745 116 L CB -0.376 41.688 42.059 0.008 0.000 0.894 116 L HN -0.014 nan 8.230 nan 0.000 0.432 117 K N 0.546 120.950 120.400 0.007 0.000 2.026 117 K HA -0.249 4.071 4.320 0.000 0.000 0.208 117 K C 2.336 178.939 176.600 0.004 0.000 1.048 117 K CA 1.518 57.809 56.287 0.006 0.000 0.929 117 K CB -0.088 32.417 32.500 0.008 0.000 0.713 117 K HN 0.038 nan 8.250 nan 0.000 0.439 118 R N 0.001 120.503 120.500 0.003 0.000 2.096 118 R HA -0.135 4.205 4.340 0.000 0.000 0.240 118 R C 2.307 178.607 176.300 0.001 0.000 1.139 118 R CA 2.071 58.172 56.100 0.002 0.000 0.952 118 R CB -0.792 29.509 30.300 0.002 0.000 0.854 118 R HN 0.436 nan 8.270 nan 0.000 0.436 119 G N 0.561 109.362 108.800 0.002 0.000 2.421 119 G HA2 -0.244 3.716 3.960 0.000 0.000 0.216 119 G HA3 -0.244 3.716 3.960 0.000 0.000 0.216 119 G C 1.450 176.350 174.900 0.001 0.000 1.171 119 G CA 1.061 46.161 45.100 0.001 0.000 0.775 119 G HN 0.315 nan 8.290 nan 0.000 0.543 120 I N 1.001 121.572 120.570 0.002 0.000 2.226 120 I HA -0.141 4.029 4.170 0.000 0.000 0.245 120 I C 2.254 178.370 176.117 -0.002 0.000 1.100 120 I CA 1.252 62.553 61.300 0.001 0.000 1.374 120 I CB -0.125 37.877 38.000 0.004 0.000 1.057 120 I HN 0.033 nan 8.210 nan 0.000 0.413 121 D N 0.565 120.963 120.400 -0.004 0.000 2.144 121 D HA -0.198 4.442 4.640 0.000 0.000 0.200 121 D C 2.077 178.372 176.300 -0.009 0.000 0.978 121 D CA 1.104 55.099 54.000 -0.008 0.000 0.833 121 D CB -0.148 40.647 40.800 -0.008 0.000 0.961 121 D HN 0.299 nan 8.370 nan 0.000 0.470 122 K N 0.727 121.123 120.400 -0.006 0.000 2.025 122 K HA -0.055 4.265 4.320 0.000 0.000 0.207 122 K C 2.054 178.651 176.600 -0.005 0.000 1.049 122 K CA 1.191 57.475 56.287 -0.005 0.000 0.933 122 K CB -0.060 32.438 32.500 -0.003 0.000 0.714 122 K HN -0.011 nan 8.250 nan 0.000 0.438 123 A N 0.764 123.582 122.820 -0.003 0.000 1.917 123 A HA -0.156 4.164 4.320 0.000 0.000 0.219 123 A C 2.251 179.831 177.584 -0.005 0.000 1.182 123 A CA 1.934 53.969 52.037 -0.002 0.000 0.633 123 A CB -0.780 18.220 19.000 -0.000 0.000 0.819 123 A HN 0.210 nan 8.150 nan 0.000 0.448 124 V N -0.660 119.249 119.914 -0.009 0.000 2.379 124 V HA -0.192 3.928 4.120 0.000 0.000 0.245 124 V C 2.733 178.815 176.094 -0.019 0.000 1.044 124 V CA 2.360 64.651 62.300 -0.015 0.000 1.036 124 V CB -1.075 30.735 31.823 -0.021 0.000 0.664 124 V HN 0.623 nan 8.190 nan 0.000 0.453 125 T N 0.123 114.666 114.554 -0.018 0.000 2.684 125 T HA -0.193 4.157 4.350 0.000 0.000 0.267 125 T C 1.906 176.598 174.700 -0.013 0.000 1.036 125 T CA 1.910 63.999 62.100 -0.018 0.000 1.148 125 T CB -0.244 68.615 68.868 -0.015 0.000 0.863 125 T HN 0.294 nan 8.240 nan 0.000 0.436 126 V N 1.482 121.391 119.914 -0.008 0.000 2.453 126 V HA -0.079 4.042 4.120 0.000 0.000 0.247 126 V C 2.845 178.937 176.094 -0.004 0.000 1.048 126 V CA 1.414 63.712 62.300 -0.005 0.000 1.049 126 V CB -1.170 30.652 31.823 -0.002 0.000 0.672 126 V HN 0.517 nan 8.190 nan 0.000 0.457 127 A N -0.207 122.611 122.820 -0.004 0.000 1.940 127 A HA -0.167 4.153 4.320 0.000 0.000 0.219 127 A C 2.387 179.969 177.584 -0.004 0.000 1.176 127 A CA 2.122 54.158 52.037 -0.002 0.000 0.631 127 A CB -0.605 18.394 19.000 -0.001 0.000 0.814 127 A HN 0.342 nan 8.150 nan 0.000 0.446 128 V N -0.053 119.855 119.914 -0.009 0.000 2.453 128 V HA -0.217 3.904 4.120 0.000 0.000 0.247 128 V C 2.336 178.426 176.094 -0.008 0.000 1.048 128 V CA 2.108 64.400 62.300 -0.012 0.000 1.049 128 V CB -0.740 31.069 31.823 -0.023 0.000 0.672 128 V HN 0.675 nan 8.190 nan 0.000 0.457 129 E N 0.077 120.273 120.200 -0.007 0.000 2.085 129 E HA -0.299 4.052 4.350 0.000 0.000 0.194 129 E C 2.183 178.783 176.600 -0.000 0.000 0.994 129 E CA 1.579 57.977 56.400 -0.003 0.000 0.801 129 E CB -0.143 29.555 29.700 -0.003 0.000 0.743 129 E HN 0.519 nan 8.360 nan 0.000 0.453 130 E N 0.651 120.852 120.200 0.001 0.000 2.152 130 E HA -0.134 4.216 4.350 0.000 0.000 0.192 130 E C 1.720 178.324 176.600 0.007 0.000 0.983 130 E CA 0.450 56.852 56.400 0.005 0.000 0.818 130 E CB -0.042 29.662 29.700 0.006 0.000 0.758 130 E HN 0.103 nan 8.360 nan 0.000 0.467 131 L N 0.578 121.804 121.223 0.005 0.000 2.217 131 L HA 0.023 4.363 4.340 0.000 0.000 0.211 131 L C 1.768 178.642 176.870 0.007 0.000 1.107 131 L CA 1.594 56.438 54.840 0.008 0.000 0.783 131 L CB -0.259 41.803 42.059 0.006 0.000 0.919 131 L HN 0.013 nan 8.230 nan 0.000 0.442 132 K N -1.181 119.222 120.400 0.004 0.000 2.148 132 K HA -0.035 4.286 4.320 0.000 0.000 0.204 132 K C 2.064 178.668 176.600 0.006 0.000 1.050 132 K CA 1.036 57.325 56.287 0.004 0.000 0.942 132 K CB -0.148 32.353 32.500 0.002 0.000 0.724 132 K HN 0.369 nan 8.250 nan 0.000 0.446 133 A N 1.175 123.998 122.820 0.006 0.000 1.898 133 A HA -0.092 4.228 4.320 0.000 0.000 0.216 133 A C 2.004 179.594 177.584 0.010 0.000 1.181 133 A CA 1.085 53.126 52.037 0.007 0.000 0.620 133 A CB -0.508 18.496 19.000 0.007 0.000 0.819 133 A HN 0.153 nan 8.150 nan 0.000 0.442 134 L N -0.233 120.997 121.223 0.011 0.000 2.201 134 L HA -0.038 4.303 4.340 0.000 0.000 0.212 134 L C 1.420 178.299 176.870 0.014 0.000 1.105 134 L CA 0.267 55.116 54.840 0.015 0.000 0.775 134 L CB -0.405 41.665 42.059 0.018 0.000 0.913 134 L HN 0.320 nan 8.230 nan 0.000 0.440 135 S N -0.188 115.519 115.700 0.012 0.000 2.549 135 S HA 0.160 4.630 4.470 0.000 0.000 0.286 135 S C -0.146 174.461 174.600 0.011 0.000 1.314 135 S CA -0.469 57.738 58.200 0.011 0.000 1.062 135 S CB 0.779 63.984 63.200 0.009 0.000 0.865 135 S HN -0.052 nan 8.310 nan 0.000 0.498 136 V N 8.213 128.134 119.914 0.011 0.000 2.394 136 V HA 0.372 4.492 4.120 0.000 0.000 0.282 136 V C -2.028 174.071 176.094 0.008 0.000 1.031 136 V CA -1.870 60.436 62.300 0.010 0.000 0.881 136 V CB 1.308 33.138 31.823 0.012 0.000 0.982 136 V HN 0.755 nan 8.190 nan 0.000 0.451 137 P HA 0.118 nan 4.420 nan 0.000 0.269 137 P C -0.599 176.703 177.300 0.005 0.000 1.215 137 P CA -0.227 62.876 63.100 0.005 0.000 0.780 137 P CB 0.448 32.151 31.700 0.004 0.000 0.898 138 C N 2.359 121.661 119.300 0.003 0.000 3.002 138 C HA 0.458 4.918 4.460 0.000 0.000 0.248 138 C C 1.082 176.073 174.990 0.001 0.000 1.153 138 C CA 0.130 59.150 59.018 0.002 0.000 1.502 138 C CB -1.458 26.283 27.740 0.002 0.000 1.805 138 C HN 0.541 nan 8.230 nan 0.000 0.450 139 S N 1.677 117.377 115.700 0.001 0.000 2.613 139 S HA 0.149 4.619 4.470 0.000 0.000 0.235 139 S C 0.201 174.802 174.600 0.001 0.000 1.073 139 S CA 0.095 58.295 58.200 0.001 0.000 0.899 139 S CB 0.215 63.415 63.200 0.001 0.000 0.818 139 S HN 0.945 nan 8.310 nan 0.000 0.484 140 D N 0.571 120.972 120.400 0.001 0.000 2.440 140 D HA 0.417 5.057 4.640 0.000 0.000 0.258 140 D C 0.974 177.275 176.300 0.001 0.000 1.092 140 D CA -0.287 53.714 54.000 0.001 0.000 1.016 140 D CB 0.656 41.458 40.800 0.002 0.000 1.141 140 D HN 0.028 nan 8.370 nan 0.000 0.552 141 S N -0.802 114.899 115.700 0.001 0.000 2.461 141 S HA -0.160 4.310 4.470 0.000 0.000 0.228 141 S C 1.579 176.180 174.600 0.002 0.000 1.005 141 S CA 0.480 58.681 58.200 0.001 0.000 0.942 141 S CB -0.392 62.808 63.200 0.001 0.000 0.776 141 S HN 0.494 nan 8.310 nan 0.000 0.514 142 K N 1.636 122.037 120.400 0.002 0.000 1.991 142 K HA -0.061 4.259 4.320 0.000 0.000 0.212 142 K C 2.399 179.001 176.600 0.003 0.000 1.049 142 K CA 1.368 57.657 56.287 0.003 0.000 0.932 142 K CB -0.770 31.732 32.500 0.003 0.000 0.717 142 K HN 0.445 nan 8.250 nan 0.000 0.441 143 A N 1.244 124.066 122.820 0.003 0.000 1.948 143 A HA -0.184 4.136 4.320 0.000 0.000 0.220 143 A C 2.110 179.696 177.584 0.003 0.000 1.177 143 A CA 1.685 53.724 52.037 0.004 0.000 0.636 143 A CB -0.573 18.429 19.000 0.004 0.000 0.815 143 A HN 0.390 nan 8.150 nan 0.000 0.449 144 I N -0.777 119.795 120.570 0.003 0.000 2.353 144 I HA -0.184 3.986 4.170 0.000 0.000 0.248 144 I C 2.914 179.033 176.117 0.003 0.000 1.119 144 I CA 0.834 62.136 61.300 0.002 0.000 1.417 144 I CB -0.222 37.778 38.000 0.001 0.000 1.078 144 I HN 0.352 nan 8.210 nan 0.000 0.421 145 A N 0.048 122.870 122.820 0.003 0.000 1.898 145 A HA -0.249 4.071 4.320 0.000 0.000 0.216 145 A C 2.242 179.829 177.584 0.004 0.000 1.181 145 A CA 1.462 53.501 52.037 0.003 0.000 0.620 145 A CB -0.576 18.425 19.000 0.003 0.000 0.819 145 A HN 0.413 nan 8.150 nan 0.000 0.442 146 Q N -0.598 119.205 119.800 0.004 0.000 2.030 146 Q HA -0.151 4.189 4.340 0.000 0.000 0.204 146 Q C 2.166 178.169 176.000 0.005 0.000 0.986 146 Q CA 1.938 57.743 55.803 0.004 0.000 0.843 146 Q CB -0.339 28.402 28.738 0.004 0.000 0.904 146 Q HN 0.479 nan 8.270 nan 0.000 0.420 147 V N 0.009 119.927 119.914 0.006 0.000 2.343 147 V HA -0.207 3.913 4.120 0.000 0.000 0.247 147 V C 2.152 178.252 176.094 0.010 0.000 1.051 147 V CA 1.938 64.243 62.300 0.008 0.000 1.036 147 V CB -1.048 30.780 31.823 0.008 0.000 0.654 147 V HN 0.566 nan 8.190 nan 0.000 0.451 148 G N -0.734 108.071 108.800 0.009 0.000 2.418 148 G HA2 -0.236 3.725 3.960 0.000 0.000 0.217 148 G HA3 -0.236 3.725 3.960 0.000 0.000 0.217 148 G C 1.704 176.609 174.900 0.009 0.000 1.158 148 G CA 1.488 46.595 45.100 0.011 0.000 0.771 148 G HN 0.450 nan 8.290 nan 0.000 0.545 149 T N 1.311 115.869 114.554 0.006 0.000 2.684 149 T HA -0.088 4.262 4.350 0.000 0.000 0.267 149 T C 2.386 177.088 174.700 0.003 0.000 1.036 149 T CA 1.137 63.240 62.100 0.004 0.000 1.148 149 T CB -0.192 68.677 68.868 0.002 0.000 0.863 149 T HN 0.232 nan 8.240 nan 0.000 0.436 150 I N 1.264 121.836 120.570 0.003 0.000 2.286 150 I HA -0.134 4.036 4.170 0.000 0.000 0.248 150 I C 2.284 178.403 176.117 0.003 0.000 1.115 150 I CA 0.983 62.284 61.300 0.002 0.000 1.392 150 I CB -0.182 37.819 38.000 0.002 0.000 1.065 150 I HN 0.186 nan 8.210 nan 0.000 0.418 151 S N 0.537 116.242 115.700 0.009 0.000 2.562 151 S HA 0.160 4.630 4.470 0.000 0.000 0.221 151 S C 1.459 176.064 174.600 0.009 0.000 0.975 151 S CA 0.583 58.790 58.200 0.012 0.000 0.918 151 S CB 0.067 63.281 63.200 0.023 0.000 0.772 151 S HN 0.441 nan 8.310 nan 0.000 0.531 152 A N 1.729 124.553 122.820 0.006 0.000 2.708 152 A HA 0.492 4.812 4.320 0.000 0.000 0.293 152 A C 0.638 178.221 177.584 -0.000 0.000 1.303 152 A CA -0.494 51.545 52.037 0.004 0.000 0.949 152 A CB -0.645 18.359 19.000 0.005 0.000 1.121 152 A HN 0.318 nan 8.150 nan 0.000 0.542 153 N N -0.177 118.522 118.700 -0.002 0.000 2.754 153 N HA -0.225 4.515 4.740 0.000 0.000 0.248 153 N C 0.218 175.725 175.510 -0.006 0.000 1.093 153 N CA 1.174 54.220 53.050 -0.006 0.000 0.699 153 N CB -1.878 36.605 38.487 -0.007 0.000 1.016 153 N HN 0.603 nan 8.380 nan 0.000 0.552 154 S N -1.897 113.801 115.700 -0.004 0.000 3.482 154 S HA -0.225 4.245 4.470 0.000 0.000 0.294 154 S C -0.367 174.232 174.600 -0.003 0.000 1.244 154 S CA 0.743 58.941 58.200 -0.004 0.000 0.911 154 S CB -1.146 62.050 63.200 -0.007 0.000 1.070 154 S HN 0.722 nan 8.310 nan 0.000 0.614 155 D N 1.566 121.965 120.400 -0.002 0.000 2.422 155 D HA 0.254 4.894 4.640 0.000 0.000 0.227 155 D C 1.157 177.458 176.300 0.000 0.000 1.190 155 D CA -0.180 53.819 54.000 -0.001 0.000 0.905 155 D CB 0.417 41.216 40.800 -0.000 0.000 1.034 155 D HN 0.477 nan 8.370 nan 0.000 0.507 156 E N 1.183 121.383 120.200 0.000 0.000 2.160 156 E HA -0.166 4.185 4.350 0.000 0.000 0.195 156 E C 1.472 178.073 176.600 0.001 0.000 0.991 156 E CA 1.114 57.514 56.400 0.001 0.000 0.810 156 E CB 0.195 29.895 29.700 0.000 0.000 0.742 156 E HN 0.470 nan 8.360 nan 0.000 0.466 157 T N 0.905 115.460 114.554 0.001 0.000 2.665 157 T HA -0.167 4.183 4.350 0.000 0.000 0.268 157 T C 2.076 176.777 174.700 0.002 0.000 1.035 157 T CA 1.431 63.532 62.100 0.001 0.000 1.151 157 T CB -0.224 68.644 68.868 0.001 0.000 0.862 157 T HN 0.013 nan 8.240 nan 0.000 0.438 158 V N 1.089 121.004 119.914 0.003 0.000 2.453 158 V HA -0.034 4.086 4.120 0.000 0.000 0.247 158 V C 2.833 178.930 176.094 0.005 0.000 1.048 158 V CA 1.755 64.057 62.300 0.004 0.000 1.049 158 V CB -1.317 30.509 31.823 0.005 0.000 0.672 158 V HN 0.591 nan 8.190 nan 0.000 0.457 159 G N -0.324 108.479 108.800 0.004 0.000 2.421 159 G HA2 -0.289 3.672 3.960 0.000 0.000 0.216 159 G HA3 -0.289 3.672 3.960 0.000 0.000 0.216 159 G C 1.646 176.549 174.900 0.004 0.000 1.171 159 G CA 1.033 46.135 45.100 0.005 0.000 0.775 159 G HN 0.458 nan 8.290 nan 0.000 0.543 160 K N -0.009 120.393 120.400 0.003 0.000 2.032 160 K HA 0.024 4.344 4.320 0.000 0.000 0.209 160 K C 2.562 179.163 176.600 0.002 0.000 1.048 160 K CA 0.937 57.225 56.287 0.002 0.000 0.927 160 K CB -0.312 32.189 32.500 0.002 0.000 0.712 160 K HN 0.328 nan 8.250 nan 0.000 0.441 161 L N 0.803 122.027 121.223 0.003 0.000 2.042 161 L HA -0.214 4.126 4.340 0.000 0.000 0.210 161 L C 2.421 179.293 176.870 0.003 0.000 1.076 161 L CA 1.220 56.062 54.840 0.003 0.000 0.749 161 L CB -0.297 41.764 42.059 0.003 0.000 0.893 161 L HN 0.247 nan 8.230 nan 0.000 0.432 162 I N -0.572 120.001 120.570 0.004 0.000 2.315 162 I HA -0.244 3.927 4.170 0.000 0.000 0.248 162 I C 2.686 178.804 176.117 0.002 0.000 1.117 162 I CA 1.053 62.355 61.300 0.004 0.000 1.404 162 I CB -0.371 37.633 38.000 0.007 0.000 1.071 162 I HN 0.182 nan 8.210 nan 0.000 0.419 163 A N 0.326 123.148 122.820 0.002 0.000 1.929 163 A HA -0.178 4.142 4.320 0.000 0.000 0.216 163 A C 2.210 179.795 177.584 0.001 0.000 1.176 163 A CA 1.386 53.424 52.037 0.001 0.000 0.628 163 A CB -0.452 18.549 19.000 0.002 0.000 0.816 163 A HN 0.411 nan 8.150 nan 0.000 0.444 164 E N -0.143 120.057 120.200 0.001 0.000 2.072 164 E HA -0.100 4.250 4.350 0.000 0.000 0.191 164 E C 2.291 178.892 176.600 0.001 0.000 0.985 164 E CA 0.923 57.323 56.400 0.001 0.000 0.801 164 E CB -0.276 29.424 29.700 0.001 0.000 0.750 164 E HN 0.607 nan 8.360 nan 0.000 0.452 165 A N 0.919 123.739 122.820 0.001 0.000 1.972 165 A HA -0.153 4.167 4.320 0.000 0.000 0.219 165 A C 2.103 179.686 177.584 -0.000 0.000 1.169 165 A CA 1.245 53.282 52.037 0.001 0.000 0.635 165 A CB -0.344 18.657 19.000 0.001 0.000 0.810 165 A HN 0.148 nan 8.150 nan 0.000 0.446 166 M N -1.396 118.203 119.600 -0.001 0.000 2.349 166 M HA -0.072 4.408 4.480 0.000 0.000 0.266 166 M C 1.657 177.956 176.300 -0.001 0.000 1.076 166 M CA 1.485 56.783 55.300 -0.002 0.000 1.126 166 M CB -0.221 32.377 32.600 -0.003 0.000 1.392 166 M HN 0.447 nan 8.290 nan 0.000 0.440 167 D N 0.431 120.831 120.400 -0.001 0.000 2.183 167 D HA -0.107 4.533 4.640 0.000 0.000 0.203 167 D C 2.008 178.308 176.300 -0.000 0.000 0.969 167 D CA 1.024 55.024 54.000 -0.000 0.000 0.842 167 D CB 0.357 41.157 40.800 0.000 0.000 0.957 167 D HN -0.001 nan 8.370 nan 0.000 0.484 168 K N -0.128 120.272 120.400 -0.000 0.000 2.031 168 K HA -0.012 4.308 4.320 0.000 0.000 0.205 168 K C 1.912 178.512 176.600 0.000 0.000 1.049 168 K CA 1.178 57.465 56.287 0.000 0.000 0.939 168 K CB -0.223 32.277 32.500 0.000 0.000 0.717 168 K HN 0.278 nan 8.250 nan 0.000 0.438 169 V N -2.969 116.945 119.914 -0.000 0.000 3.578 169 V HA 0.407 4.527 4.120 0.000 0.000 0.290 169 V C 0.534 176.628 176.094 -0.001 0.000 1.376 169 V CA 0.121 62.421 62.300 0.000 0.000 1.083 169 V CB -0.287 31.537 31.823 0.001 0.000 0.911 169 V HN 0.348 nan 8.190 nan 0.000 0.433 170 G N 2.194 110.994 108.800 -0.001 0.000 2.690 170 G HA2 -0.177 3.784 3.960 0.000 0.000 0.686 170 G HA3 -0.177 3.784 3.960 0.000 0.000 0.686 170 G C 0.190 175.088 174.900 -0.004 0.000 1.277 170 G CA -0.082 45.017 45.100 -0.002 0.000 0.799 170 G HN 0.720 nan 8.290 nan 0.000 0.613 171 K N -0.320 120.077 120.400 -0.004 0.000 2.362 171 K HA 0.026 4.346 4.320 0.000 0.000 0.200 171 K C 0.973 177.567 176.600 -0.010 0.000 1.046 171 K CA 1.656 57.939 56.287 -0.007 0.000 0.952 171 K CB 0.261 32.757 32.500 -0.007 0.000 0.753 171 K HN 0.499 nan 8.250 nan 0.000 0.466 172 E N 1.519 121.714 120.200 -0.008 0.000 2.465 172 E HA 0.096 4.446 4.350 0.000 0.000 0.195 172 E C 0.576 177.173 176.600 -0.006 0.000 1.028 172 E CA -0.032 56.363 56.400 -0.008 0.000 0.899 172 E CB 0.863 30.560 29.700 -0.005 0.000 1.032 172 E HN 0.410 nan 8.360 nan 0.000 0.468 173 G N 0.803 109.600 108.800 -0.005 0.000 2.528 173 G HA2 0.315 4.276 3.960 0.000 0.000 0.289 173 G HA3 0.315 4.276 3.960 0.000 0.000 0.289 173 G C 0.106 175.004 174.900 -0.003 0.000 1.192 173 G CA -0.522 44.577 45.100 -0.002 0.000 0.921 173 G HN -0.036 nan 8.290 nan 0.000 0.512 174 V N 0.779 120.693 119.914 0.000 0.000 2.508 174 V HA 0.284 4.404 4.120 0.000 0.000 0.281 174 V C 0.200 176.293 176.094 -0.001 0.000 1.041 174 V CA 0.257 62.557 62.300 -0.001 0.000 1.016 174 V CB 0.355 32.180 31.823 0.003 0.000 0.984 174 V HN 0.420 nan 8.190 nan 0.000 0.478 175 I N 4.441 125.009 120.570 -0.003 0.000 2.499 175 I HA 0.478 4.649 4.170 0.000 0.000 0.288 175 I C 0.040 176.159 176.117 0.002 0.000 1.048 175 I CA -0.149 61.151 61.300 -0.000 0.000 1.062 175 I CB 2.276 40.276 38.000 -0.000 0.000 1.238 175 I HN 0.581 nan 8.210 nan 0.000 0.426 176 T N 4.653 119.208 114.554 0.003 0.000 2.940 176 T HA 0.682 5.033 4.350 0.000 0.000 0.288 176 T C -0.430 174.274 174.700 0.005 0.000 1.045 176 T CA -0.748 61.355 62.100 0.004 0.000 1.018 176 T CB 2.453 71.322 68.868 0.001 0.000 1.151 176 T HN 0.431 nan 8.240 nan 0.000 0.529 177 V N -1.049 118.869 119.914 0.007 0.000 2.656 177 V HA 0.820 4.940 4.120 0.000 0.000 0.307 177 V C -0.999 175.097 176.094 0.003 0.000 1.051 177 V CA -0.780 61.523 62.300 0.006 0.000 0.893 177 V CB 1.704 33.532 31.823 0.009 0.000 0.999 177 V HN 0.938 nan 8.190 nan 0.000 0.426 178 E N 1.752 121.953 120.200 0.001 0.000 2.410 178 E HA 0.428 4.779 4.350 0.000 0.000 0.269 178 E C -1.528 175.071 176.600 -0.001 0.000 0.937 178 E CA -1.085 55.314 56.400 -0.001 0.000 0.793 178 E CB 1.708 31.406 29.700 -0.003 0.000 1.314 178 E HN 0.799 nan 8.360 nan 0.000 0.447 179 D N 1.049 121.448 120.400 -0.003 0.000 2.488 179 D HA 0.131 4.771 4.640 0.000 0.000 0.238 179 D C 0.220 176.518 176.300 -0.003 0.000 1.138 179 D CA 0.448 54.446 54.000 -0.003 0.000 0.873 179 D CB 0.713 41.511 40.800 -0.004 0.000 1.183 179 D HN 0.492 nan 8.370 nan 0.000 0.458 180 G N 0.068 108.867 108.800 -0.002 0.000 2.599 180 G HA2 0.282 4.242 3.960 0.000 0.000 0.264 180 G HA3 0.282 4.242 3.960 0.000 0.000 0.264 180 G C 1.042 175.940 174.900 -0.003 0.000 1.200 180 G CA -0.070 45.028 45.100 -0.003 0.000 0.896 180 G HN 0.476 nan 8.290 nan 0.000 0.536 181 T N -2.815 111.737 114.554 -0.003 0.000 3.037 181 T HA 0.459 4.809 4.350 0.000 0.000 0.251 181 T C 1.131 175.829 174.700 -0.003 0.000 1.079 181 T CA 0.942 63.039 62.100 -0.004 0.000 1.067 181 T CB 0.324 69.189 68.868 -0.004 0.000 0.948 181 T HN 1.077 nan 8.240 nan 0.000 0.496 182 G N 0.387 109.185 108.800 -0.003 0.000 2.894 182 G HA2 0.449 4.409 3.960 0.000 0.000 0.164 182 G HA3 0.449 4.409 3.960 0.000 0.000 0.164 182 G C -0.099 174.800 174.900 -0.002 0.000 1.180 182 G CA 0.015 45.114 45.100 -0.002 0.000 0.997 182 G HN 0.096 nan 8.290 nan 0.000 0.572 183 L N 0.142 121.364 121.223 -0.002 0.000 2.162 183 L HA 0.360 4.700 4.340 0.000 0.000 0.205 183 L C 0.821 177.690 176.870 -0.001 0.000 1.086 183 L CA 1.235 56.074 54.840 -0.002 0.000 0.778 183 L CB -0.431 41.627 42.059 -0.002 0.000 0.928 183 L HN 0.505 nan 8.230 nan 0.000 0.446 184 Q N 0.413 120.212 119.800 -0.001 0.000 2.205 184 Q HA 0.186 4.526 4.340 0.000 0.000 0.249 184 Q C -0.815 175.184 176.000 -0.001 0.000 0.948 184 Q CA -0.888 54.914 55.803 -0.001 0.000 0.895 184 Q CB 1.357 30.094 28.738 -0.001 0.000 1.249 184 Q HN 0.146 nan 8.270 nan 0.000 0.458 185 D N 1.642 122.042 120.400 -0.001 0.000 2.362 185 D HA 0.116 4.756 4.640 0.000 0.000 0.242 185 D C -0.559 175.741 176.300 -0.000 0.000 1.132 185 D CA 0.376 54.376 54.000 -0.000 0.000 0.907 185 D CB 0.770 41.570 40.800 0.000 0.000 1.195 185 D HN 0.354 nan 8.370 nan 0.000 0.429 186 E N 0.046 120.245 120.200 -0.000 0.000 2.292 186 E HA 0.451 4.801 4.350 0.000 0.000 0.272 186 E C -1.148 175.452 176.600 -0.000 0.000 0.881 186 E CA -0.884 55.515 56.400 -0.001 0.000 0.754 186 E CB 2.437 32.136 29.700 -0.001 0.000 1.201 186 E HN 0.068 nan 8.360 nan 0.000 0.425 187 L N 3.910 125.133 121.223 -0.000 0.000 2.372 187 L HA 0.431 4.772 4.340 0.000 0.000 0.273 187 L C -1.643 175.227 176.870 -0.000 0.000 0.989 187 L CA -0.345 54.495 54.840 0.000 0.000 0.841 187 L CB 0.891 42.950 42.059 0.000 0.000 1.225 187 L HN 0.467 nan 8.230 nan 0.000 0.414 188 D N 3.924 124.324 120.400 -0.000 0.000 2.423 188 D HA 0.508 5.149 4.640 0.000 0.000 0.235 188 D C -0.893 175.408 176.300 0.000 0.000 1.011 188 D CA -0.570 53.429 54.000 -0.000 0.000 0.963 188 D CB 2.173 42.972 40.800 -0.001 0.000 1.349 188 D HN 0.212 nan 8.370 nan 0.000 0.508 189 V N 0.564 120.479 119.914 0.000 0.000 2.398 189 V HA 0.489 4.609 4.120 0.000 0.000 0.286 189 V C 0.531 176.626 176.094 0.001 0.000 1.026 189 V CA -0.697 61.603 62.300 0.001 0.000 0.868 189 V CB 1.141 32.965 31.823 0.001 0.000 0.982 189 V HN 0.623 nan 8.190 nan 0.000 0.443 190 V N 1.651 121.566 119.914 0.002 0.000 3.158 190 V HA 0.724 4.844 4.120 0.000 0.000 0.315 190 V C -0.270 175.827 176.094 0.005 0.000 1.148 190 V CA -0.994 61.307 62.300 0.002 0.000 1.042 190 V CB 2.084 33.907 31.823 0.001 0.000 1.101 190 V HN 0.652 nan 8.190 nan 0.000 0.448 191 E N 1.101 121.305 120.200 0.006 0.000 2.316 191 E HA 0.662 5.012 4.350 0.000 0.000 0.275 191 E C 0.221 176.829 176.600 0.014 0.000 1.029 191 E CA 0.872 57.278 56.400 0.010 0.000 0.871 191 E CB 0.918 30.623 29.700 0.009 0.000 1.022 191 E HN 1.267 nan 8.360 nan 0.000 0.418 192 G N 1.143 109.955 108.800 0.020 0.000 2.322 192 G HA2 0.480 4.441 3.960 0.000 0.000 0.295 192 G HA3 0.480 4.441 3.960 0.000 0.000 0.295 192 G C -1.345 173.579 174.900 0.039 0.000 1.369 192 G CA -0.727 44.391 45.100 0.029 0.000 0.821 192 G HN 0.391 nan 8.290 nan 0.000 0.536 193 M N -0.088 119.545 119.600 0.056 0.000 2.605 193 M HA 0.524 5.004 4.480 0.000 0.000 0.281 193 M C -2.080 174.275 176.300 0.093 0.000 1.166 193 M CA -0.623 54.726 55.300 0.083 0.000 0.875 193 M CB 2.503 35.174 32.600 0.117 0.000 1.732 193 M HN 0.760 nan 8.290 nan 0.000 0.504 194 Q N 3.363 123.219 119.800 0.094 0.000 2.323 194 Q HA 0.715 5.055 4.340 0.000 0.000 0.271 194 Q C -2.111 173.971 176.000 0.136 0.000 1.048 194 Q CA -0.640 55.185 55.803 0.037 0.000 0.792 194 Q CB 2.021 30.752 28.738 -0.010 0.000 1.280 194 Q HN 0.569 nan 8.270 nan 0.000 0.441 195 F N -0.105 119.847 119.950 0.004 0.000 2.620 195 F HA 0.521 5.048 4.527 0.000 0.000 0.320 195 F C -0.442 175.360 175.800 0.003 0.000 1.069 195 F CA -1.134 56.869 58.000 0.005 0.000 0.953 195 F CB 1.254 40.259 39.000 0.009 0.000 1.322 195 F HN 0.341 nan 8.300 nan 0.000 0.479 196 D N 2.588 123.131 120.400 0.238 0.000 3.085 196 D HA 0.149 4.789 4.640 0.000 0.000 0.243 196 D C -0.347 176.016 176.300 0.106 0.000 1.232 196 D CA 0.261 54.321 54.000 0.101 0.000 0.913 196 D CB -0.000 40.856 40.800 0.094 0.000 1.108 196 D HN 0.260 nan 8.370 nan 0.000 0.468 197 R N 0.024 120.558 120.500 0.058 0.000 2.574 197 R HA 0.503 4.843 4.340 0.000 0.000 0.288 197 R C 0.298 176.543 176.300 -0.093 0.000 1.004 197 R CA -0.689 55.448 56.100 0.061 0.000 0.895 197 R CB 2.111 32.576 30.300 0.276 0.000 1.191 197 R HN 0.108 nan 8.270 nan 0.000 0.444 198 G N 1.094 109.821 108.800 -0.120 0.000 2.613 198 G HA2 0.424 4.384 3.960 0.000 0.000 0.303 198 G HA3 0.424 4.384 3.960 0.000 0.000 0.303 198 G C -0.582 174.239 174.900 -0.131 0.000 1.312 198 G CA -0.541 44.410 45.100 -0.248 0.000 1.036 198 G HN 0.452 nan 8.290 nan 0.000 0.513 199 Y N -1.438 118.906 120.300 0.072 0.000 2.511 199 Y HA 0.335 4.885 4.550 0.000 0.000 0.347 199 Y C 1.177 177.182 175.900 0.175 0.000 1.257 199 Y CA -0.840 57.360 58.100 0.167 0.000 1.469 199 Y CB 0.401 39.000 38.460 0.232 0.000 1.353 199 Y HN 0.168 nan 8.280 nan 0.000 0.617 200 L N 1.368 122.901 121.223 0.516 0.000 2.529 200 L HA 0.142 4.482 4.340 0.000 0.000 0.223 200 L C 0.486 177.509 176.870 0.254 0.000 1.113 200 L CA 0.655 55.701 54.840 0.344 0.000 0.861 200 L CB -0.111 42.139 42.059 0.319 0.000 1.012 200 L HN 0.829 nan 8.230 nan 0.000 0.461 201 S N -2.639 113.174 115.700 0.188 0.000 2.541 201 S HA 0.430 4.900 4.470 0.000 0.000 0.271 201 S C -2.438 171.984 174.600 -0.298 0.000 1.133 201 S CA -1.161 56.981 58.200 -0.096 0.000 0.876 201 S CB 1.894 64.924 63.200 -0.282 0.000 1.105 201 S HN -0.272 nan 8.310 nan 0.000 0.470 202 P HA -0.025 nan 4.420 nan 0.000 0.221 202 P C 0.503 177.420 177.300 -0.638 0.000 1.145 202 P CA 0.965 63.646 63.100 -0.699 0.000 0.795 202 P CB -0.209 31.184 31.700 -0.510 0.000 0.775 203 Y N -2.285 117.754 120.300 -0.435 0.000 2.421 203 Y HA -0.084 4.467 4.550 0.000 0.000 0.292 203 Y C 1.839 177.576 175.900 -0.272 0.000 1.136 203 Y CA 0.747 58.638 58.100 -0.348 0.000 1.255 203 Y CB -1.269 36.981 38.460 -0.351 0.000 0.991 203 Y HN -0.069 nan 8.280 nan 0.000 0.552 204 F N -0.148 119.773 119.950 -0.048 0.000 2.451 204 F HA -0.046 4.481 4.527 0.000 0.000 0.299 204 F C 1.024 176.760 175.800 -0.107 0.000 1.101 204 F CA -0.354 57.613 58.000 -0.055 0.000 1.436 204 F CB -1.117 37.864 39.000 -0.033 0.000 1.074 204 F HN -0.144 nan 8.300 nan 0.000 0.553 205 I N 2.628 123.154 120.570 -0.074 0.000 2.752 205 I HA -0.176 3.994 4.170 0.000 0.000 0.286 205 I C 0.985 177.097 176.117 -0.009 0.000 1.180 205 I CA 0.260 61.504 61.300 -0.093 0.000 1.404 205 I CB 0.133 38.010 38.000 -0.206 0.000 1.389 205 I HN 0.166 nan 8.210 nan 0.000 0.549 206 N N 5.526 124.237 118.700 0.018 0.000 2.254 206 N HA 0.011 4.751 4.740 0.000 0.000 0.190 206 N C 0.044 175.560 175.510 0.010 0.000 1.107 206 N CA 0.112 53.175 53.050 0.022 0.000 0.869 206 N CB 0.350 38.856 38.487 0.031 0.000 0.983 206 N HN 0.425 nan 8.380 nan 0.000 0.487 207 K N 1.184 121.587 120.400 0.006 0.000 2.762 207 K HA 0.274 4.594 4.320 0.000 0.000 0.180 207 K C -2.033 174.566 176.600 -0.002 0.000 1.067 207 K CA -1.765 54.525 56.287 0.004 0.000 0.973 207 K CB 1.862 34.367 32.500 0.009 0.000 1.290 207 K HN -0.015 nan 8.250 nan 0.000 0.604 208 P HA -0.192 nan 4.420 nan 0.000 0.222 208 P C 0.290 177.584 177.300 -0.009 0.000 1.142 208 P CA 1.241 64.332 63.100 -0.015 0.000 0.788 208 P CB 0.440 32.131 31.700 -0.015 0.000 0.767 209 E N -0.519 119.677 120.200 -0.006 0.000 2.106 209 E HA -0.083 4.267 4.350 0.000 0.000 0.192 209 E C 1.669 178.264 176.600 -0.008 0.000 0.984 209 E CA 1.530 57.925 56.400 -0.007 0.000 0.806 209 E CB -1.095 28.602 29.700 -0.006 0.000 0.750 209 E HN 0.245 nan 8.360 nan 0.000 0.458 210 T N -1.061 113.493 114.554 0.000 0.000 3.060 210 T HA 0.240 4.590 4.350 0.000 0.000 0.249 210 T C 1.166 175.881 174.700 0.024 0.000 1.079 210 T CA 0.370 62.474 62.100 0.007 0.000 1.013 210 T CB 0.464 69.341 68.868 0.014 0.000 0.975 210 T HN 0.361 nan 8.240 nan 0.000 0.518 211 G N 1.704 110.516 108.800 0.021 0.000 2.249 211 G HA2 -0.036 3.925 3.960 0.000 0.000 0.273 211 G HA3 -0.036 3.925 3.960 0.000 0.000 0.273 211 G C 0.116 175.071 174.900 0.092 0.000 1.036 211 G CA 0.133 45.256 45.100 0.038 0.000 0.824 211 G HN 0.907 nan 8.290 nan 0.000 0.504 212 A N -1.428 121.432 122.820 0.066 0.000 2.387 212 A HA 0.931 5.251 4.320 0.000 0.000 0.303 212 A C -0.203 177.423 177.584 0.071 0.000 1.145 212 A CA -0.306 51.794 52.037 0.105 0.000 0.801 212 A CB 2.059 21.103 19.000 0.073 0.000 1.342 212 A HN 1.177 nan 8.150 nan 0.000 0.440 213 V N 0.929 120.905 119.914 0.104 0.000 2.417 213 V HA 0.518 4.639 4.120 0.000 0.000 0.291 213 V C -0.145 175.977 176.094 0.046 0.000 1.024 213 V CA -0.367 61.979 62.300 0.075 0.000 0.861 213 V CB 1.223 33.114 31.823 0.114 0.000 0.985 213 V HN 0.916 nan 8.190 nan 0.000 0.436 214 E N 4.297 124.512 120.200 0.026 0.000 2.224 214 E HA 0.688 5.038 4.350 0.000 0.000 0.265 214 E C -1.767 174.833 176.600 0.001 0.000 0.878 214 E CA -0.603 55.803 56.400 0.010 0.000 0.759 214 E CB 1.861 31.566 29.700 0.008 0.000 1.164 214 E HN 0.608 nan 8.360 nan 0.000 0.414 215 L N 3.151 124.369 121.223 -0.010 0.000 2.386 215 L HA 0.497 4.837 4.340 0.000 0.000 0.271 215 L C -0.519 176.334 176.870 -0.030 0.000 0.993 215 L CA -0.787 54.041 54.840 -0.020 0.000 0.819 215 L CB 2.117 44.161 42.059 -0.026 0.000 1.294 215 L HN 0.463 nan 8.230 nan 0.000 0.414 216 E N 1.381 121.558 120.200 -0.037 0.000 2.158 216 E HA 0.318 4.668 4.350 0.000 0.000 0.271 216 E C -0.398 176.155 176.600 -0.079 0.000 0.911 216 E CA -0.555 55.816 56.400 -0.048 0.000 0.767 216 E CB 1.641 31.319 29.700 -0.037 0.000 1.120 216 E HN 0.609 nan 8.360 nan 0.000 0.405 217 S N 2.106 117.749 115.700 -0.095 0.000 3.550 217 S HA -0.126 4.345 4.470 0.000 0.000 0.372 217 S C -2.189 172.269 174.600 -0.236 0.000 0.966 217 S CA 0.297 58.404 58.200 -0.154 0.000 1.229 217 S CB -1.334 61.775 63.200 -0.151 0.000 0.917 217 S HN 0.482 nan 8.310 nan 0.000 0.496 218 P HA 0.513 nan 4.420 nan 0.000 0.282 218 P C -0.025 177.146 177.300 -0.216 0.000 1.259 218 P CA -0.687 62.309 63.100 -0.172 0.000 0.826 218 P CB 0.507 32.170 31.700 -0.061 0.000 1.064 219 F N 0.828 120.775 119.950 -0.005 0.000 2.389 219 F HA 0.336 4.863 4.527 0.000 0.000 0.337 219 F C 0.988 176.786 175.800 -0.002 0.000 1.112 219 F CA 0.085 58.083 58.000 -0.003 0.000 1.192 219 F CB 0.244 39.242 39.000 -0.004 0.000 1.185 219 F HN 0.062 nan 8.300 nan 0.000 0.552 220 I N 4.041 124.745 120.570 0.224 0.000 2.410 220 I HA 0.233 4.403 4.170 0.000 0.000 0.286 220 I C -1.153 175.024 176.117 0.099 0.000 1.009 220 I CA -0.821 60.554 61.300 0.125 0.000 1.111 220 I CB 1.671 39.729 38.000 0.096 0.000 1.262 220 I HN 0.279 nan 8.210 nan 0.000 0.443 221 L N 8.304 129.568 121.223 0.069 0.000 2.265 221 L HA 0.483 4.823 4.340 0.000 0.000 0.288 221 L C -0.971 175.919 176.870 0.032 0.000 1.058 221 L CA 0.083 54.946 54.840 0.037 0.000 0.809 221 L CB 0.695 42.767 42.059 0.022 0.000 1.179 221 L HN 0.468 nan 8.230 nan 0.000 0.429 222 L N 6.675 127.910 121.223 0.021 0.000 2.313 222 L HA 0.670 5.011 4.340 0.000 0.000 0.273 222 L C -0.042 176.829 176.870 0.003 0.000 1.028 222 L CA -0.280 54.566 54.840 0.010 0.000 0.871 222 L CB 1.024 43.084 42.059 0.002 0.000 1.242 222 L HN 0.785 nan 8.230 nan 0.000 0.434 223 A N 1.291 124.114 122.820 0.006 0.000 2.287 223 A HA 0.397 4.717 4.320 0.000 0.000 0.317 223 A C -0.300 177.285 177.584 0.003 0.000 1.220 223 A CA -0.486 51.554 52.037 0.005 0.000 0.835 223 A CB 0.732 19.739 19.000 0.011 0.000 1.180 223 A HN 0.638 nan 8.150 nan 0.000 0.500 224 D N 2.265 122.664 120.400 -0.002 0.000 2.896 224 D HA 0.351 4.991 4.640 0.000 0.000 0.240 224 D C 0.049 176.352 176.300 0.005 0.000 1.193 224 D CA 0.235 54.233 54.000 -0.003 0.000 0.983 224 D CB -0.580 40.214 40.800 -0.010 0.000 1.074 224 D HN 0.626 nan 8.370 nan 0.000 0.496 225 K N -1.162 119.245 120.400 0.012 0.000 2.711 225 K HA 0.318 4.638 4.320 0.000 0.000 0.294 225 K C -1.187 175.428 176.600 0.025 0.000 1.037 225 K CA -1.173 55.124 56.287 0.017 0.000 0.858 225 K CB 0.739 33.247 32.500 0.014 0.000 1.521 225 K HN -0.218 nan 8.250 nan 0.000 0.386 226 K N 1.139 121.555 120.400 0.028 0.000 2.249 226 K HA 0.343 4.663 4.320 0.000 0.000 0.280 226 K C -0.541 176.078 176.600 0.031 0.000 1.033 226 K CA -0.345 55.962 56.287 0.034 0.000 0.946 226 K CB 0.609 33.130 32.500 0.034 0.000 1.005 226 K HN 0.377 nan 8.250 nan 0.000 0.469 227 I N 2.458 123.050 120.570 0.037 0.000 2.328 227 I HA 0.046 4.216 4.170 0.000 0.000 0.287 227 I C 0.526 176.666 176.117 0.039 0.000 1.012 227 I CA 0.031 61.352 61.300 0.036 0.000 1.195 227 I CB 1.586 39.609 38.000 0.039 0.000 1.350 227 I HN 0.663 nan 8.210 nan 0.000 0.464 228 S N 3.517 119.236 115.700 0.032 0.000 2.545 228 S HA 0.196 4.666 4.470 0.000 0.000 0.232 228 S C 0.663 175.280 174.600 0.028 0.000 1.070 228 S CA -0.059 58.160 58.200 0.031 0.000 0.923 228 S CB 0.220 63.436 63.200 0.026 0.000 0.806 228 S HN 0.586 nan 8.310 nan 0.000 0.506 229 N N 1.853 120.567 118.700 0.024 0.000 2.438 229 N HA 0.298 5.038 4.740 0.000 0.000 0.282 229 N C 0.518 176.040 175.510 0.021 0.000 1.037 229 N CA -0.151 52.911 53.050 0.020 0.000 0.942 229 N CB 1.793 40.289 38.487 0.015 0.000 1.136 229 N HN 0.104 nan 8.380 nan 0.000 0.481 230 I N 2.617 123.200 120.570 0.021 0.000 2.286 230 I HA -0.245 3.925 4.170 0.000 0.000 0.248 230 I C 2.117 178.243 176.117 0.014 0.000 1.115 230 I CA 1.147 62.460 61.300 0.021 0.000 1.392 230 I CB 0.154 38.166 38.000 0.021 0.000 1.065 230 I HN 0.499 nan 8.210 nan 0.000 0.418 231 R N 0.827 121.333 120.500 0.011 0.000 2.159 231 R HA -0.283 4.057 4.340 0.000 0.000 0.249 231 R C 2.019 178.322 176.300 0.005 0.000 1.136 231 R CA 2.606 58.710 56.100 0.007 0.000 0.951 231 R CB -0.558 29.745 30.300 0.006 0.000 0.876 231 R HN 0.575 nan 8.270 nan 0.000 0.440 232 E N -0.273 119.931 120.200 0.007 0.000 2.118 232 E HA -0.212 4.139 4.350 0.000 0.000 0.195 232 E C 2.029 178.630 176.600 0.002 0.000 0.992 232 E CA 1.193 57.595 56.400 0.004 0.000 0.804 232 E CB -0.095 29.609 29.700 0.007 0.000 0.741 232 E HN 0.280 nan 8.360 nan 0.000 0.458 233 M N 0.415 120.018 119.600 0.006 0.000 2.200 233 M HA -0.040 4.440 4.480 0.000 0.000 0.265 233 M C 2.347 178.646 176.300 -0.001 0.000 1.066 233 M CA 0.994 56.296 55.300 0.004 0.000 1.127 233 M CB -0.799 31.809 32.600 0.014 0.000 1.379 233 M HN 0.154 nan 8.290 nan 0.000 0.420 234 L N 0.572 121.795 121.223 0.001 0.000 2.011 234 L HA -0.270 4.070 4.340 0.000 0.000 0.225 234 L C -0.260 176.605 176.870 -0.009 0.000 1.084 234 L CA 2.116 56.955 54.840 -0.002 0.000 0.791 234 L CB -2.540 39.519 42.059 -0.000 0.000 0.898 234 L HN 0.192 nan 8.230 nan 0.000 0.440 235 P HA -0.118 nan 4.420 nan 0.000 0.217 235 P C 1.843 179.123 177.300 -0.034 0.000 1.150 235 P CA 1.436 64.523 63.100 -0.022 0.000 0.832 235 P CB 0.010 31.697 31.700 -0.021 0.000 0.787 236 V N 0.111 120.004 119.914 -0.036 0.000 2.453 236 V HA -0.167 3.953 4.120 0.000 0.000 0.247 236 V C 2.815 178.879 176.094 -0.050 0.000 1.048 236 V CA 1.281 63.548 62.300 -0.055 0.000 1.049 236 V CB -1.148 30.646 31.823 -0.048 0.000 0.672 236 V HN 0.001 nan 8.190 nan 0.000 0.457 237 L N -0.207 121.002 121.223 -0.024 0.000 2.046 237 L HA -0.188 4.152 4.340 0.000 0.000 0.208 237 L C 2.590 179.455 176.870 -0.009 0.000 1.077 237 L CA 1.761 56.596 54.840 -0.009 0.000 0.747 237 L CB -0.554 41.507 42.059 0.003 0.000 0.896 237 L HN 0.388 nan 8.230 nan 0.000 0.432 238 E N 0.045 120.237 120.200 -0.014 0.000 2.106 238 E HA -0.162 4.188 4.350 0.000 0.000 0.192 238 E C 2.287 178.875 176.600 -0.021 0.000 0.984 238 E CA 0.993 57.387 56.400 -0.011 0.000 0.806 238 E CB -0.149 29.545 29.700 -0.011 0.000 0.750 238 E HN 0.477 nan 8.360 nan 0.000 0.458 239 A N 0.979 123.772 122.820 -0.045 0.000 1.933 239 A HA -0.130 4.190 4.320 0.000 0.000 0.218 239 A C 2.464 180.000 177.584 -0.081 0.000 1.175 239 A CA 1.051 53.045 52.037 -0.071 0.000 0.628 239 A CB -0.500 18.435 19.000 -0.109 0.000 0.814 239 A HN 0.111 nan 8.150 nan 0.000 0.444 240 V N -0.192 119.678 119.914 -0.072 0.000 2.379 240 V HA -0.198 3.922 4.120 0.000 0.000 0.245 240 V C 3.044 179.181 176.094 0.073 0.000 1.044 240 V CA 1.678 63.978 62.300 0.000 0.000 1.036 240 V CB -1.291 30.555 31.823 0.039 0.000 0.664 240 V HN 0.597 nan 8.190 nan 0.000 0.453 241 A N -0.319 122.524 122.820 0.039 0.000 1.948 241 A HA -0.308 4.012 4.320 0.000 0.000 0.220 241 A C 2.331 179.940 177.584 0.041 0.000 1.177 241 A CA 2.306 54.366 52.037 0.039 0.000 0.636 241 A CB -0.498 18.515 19.000 0.022 0.000 0.815 241 A HN 0.526 nan 8.150 nan 0.000 0.449 242 K N -0.822 119.597 120.400 0.031 0.000 2.057 242 K HA -0.032 4.289 4.320 0.000 0.000 0.206 242 K C 2.131 178.763 176.600 0.054 0.000 1.050 242 K CA 1.053 57.358 56.287 0.031 0.000 0.935 242 K CB -0.264 32.243 32.500 0.013 0.000 0.715 242 K HN 0.448 nan 8.250 nan 0.000 0.439 243 A N 0.333 123.208 122.820 0.092 0.000 2.168 243 A HA 0.056 4.376 4.320 0.000 0.000 0.215 243 A C 1.330 178.989 177.584 0.125 0.000 1.152 243 A CA 1.083 53.210 52.037 0.149 0.000 0.716 243 A CB -0.548 18.642 19.000 0.317 0.000 0.794 243 A HN 0.471 nan 8.150 nan 0.000 0.465 244 G N -0.719 108.140 108.800 0.098 0.000 2.225 244 G HA2 -0.281 3.679 3.960 0.000 0.000 0.267 244 G HA3 -0.281 3.679 3.960 0.000 0.000 0.267 244 G C 0.087 175.019 174.900 0.055 0.000 1.024 244 G CA 0.894 46.032 45.100 0.063 0.000 0.784 244 G HN 0.631 nan 8.290 nan 0.000 0.507 245 K N 0.376 120.835 120.400 0.098 0.000 2.281 245 K HA 0.600 4.920 4.320 0.000 0.000 0.242 245 K C -2.293 174.351 176.600 0.072 0.000 0.971 245 K CA -2.075 54.230 56.287 0.030 0.000 0.834 245 K CB 2.425 34.844 32.500 -0.135 0.000 1.181 245 K HN 0.043 nan 8.250 nan 0.000 0.435 246 P HA 0.173 nan 4.420 nan 0.000 0.276 246 P C -1.280 176.059 177.300 0.066 0.000 1.252 246 P CA -0.599 62.519 63.100 0.030 0.000 0.802 246 P CB 0.678 32.374 31.700 -0.006 0.000 1.035 247 L N 1.948 123.203 121.223 0.054 0.000 2.356 247 L HA 0.505 4.845 4.340 0.000 0.000 0.277 247 L C -1.223 175.648 176.870 0.001 0.000 0.996 247 L CA -0.972 53.911 54.840 0.072 0.000 0.822 247 L CB 1.418 43.522 42.059 0.075 0.000 1.256 247 L HN 0.161 nan 8.230 nan 0.000 0.413 248 L N 6.293 127.529 121.223 0.020 0.000 2.264 248 L HA 0.560 4.900 4.340 0.000 0.000 0.289 248 L C -0.936 175.942 176.870 0.013 0.000 1.044 248 L CA -0.121 54.714 54.840 -0.009 0.000 0.807 248 L CB 0.845 42.912 42.059 0.015 0.000 1.192 248 L HN 0.435 nan 8.230 nan 0.000 0.425 249 I N 7.191 127.751 120.570 -0.016 0.000 2.312 249 I HA 0.244 4.414 4.170 0.000 0.000 0.291 249 I C 0.001 176.144 176.117 0.044 0.000 1.031 249 I CA -0.128 61.179 61.300 0.012 0.000 1.293 249 I CB 0.626 38.627 38.000 0.001 0.000 1.403 249 I HN 0.551 nan 8.210 nan 0.000 0.484 250 I N 6.198 126.804 120.570 0.060 0.000 2.347 250 I HA 0.518 4.689 4.170 0.000 0.000 0.283 250 I C 0.372 176.516 176.117 0.045 0.000 1.058 250 I CA -0.222 61.125 61.300 0.078 0.000 1.202 250 I CB 1.057 39.107 38.000 0.084 0.000 1.386 250 I HN 0.636 nan 8.210 nan 0.000 0.475 251 A N 4.495 127.347 122.820 0.053 0.000 2.387 251 A HA 0.428 4.748 4.320 0.000 0.000 0.303 251 A C 0.950 178.560 177.584 0.043 0.000 1.145 251 A CA -0.555 51.506 52.037 0.040 0.000 0.801 251 A CB 1.404 20.430 19.000 0.044 0.000 1.342 251 A HN 0.719 nan 8.150 nan 0.000 0.440 252 E N -0.661 119.560 120.200 0.035 0.000 2.160 252 E HA -0.146 4.205 4.350 0.000 0.000 0.195 252 E C -0.399 176.235 176.600 0.056 0.000 0.991 252 E CA 1.587 58.012 56.400 0.042 0.000 0.810 252 E CB 0.142 29.864 29.700 0.036 0.000 0.742 252 E HN 0.626 nan 8.360 nan 0.000 0.466 253 D N -2.183 118.252 120.400 0.058 0.000 2.728 253 D HA 0.147 4.788 4.640 0.000 0.000 0.249 253 D C -1.948 174.395 176.300 0.071 0.000 1.225 253 D CA -0.525 53.517 54.000 0.068 0.000 0.748 253 D CB 1.890 42.726 40.800 0.061 0.000 1.326 253 D HN -0.151 nan 8.370 nan 0.000 0.426 254 V N 2.408 122.375 119.914 0.088 0.000 2.349 254 V HA 0.450 4.570 4.120 0.000 0.000 0.284 254 V C 0.037 176.186 176.094 0.091 0.000 1.014 254 V CA -0.630 61.725 62.300 0.092 0.000 0.826 254 V CB 1.290 33.185 31.823 0.119 0.000 1.009 254 V HN 0.425 nan 8.190 nan 0.000 0.431 255 E N 2.392 122.635 120.200 0.071 0.000 2.254 255 E HA 0.558 4.908 4.350 0.000 0.000 0.261 255 E C 1.341 177.975 176.600 0.056 0.000 1.051 255 E CA -0.037 56.399 56.400 0.060 0.000 0.902 255 E CB 1.411 31.139 29.700 0.046 0.000 1.168 255 E HN 0.684 nan 8.360 nan 0.000 0.423 256 G N 1.495 110.323 108.800 0.047 0.000 3.903 256 G HA2 -0.469 3.492 3.960 0.000 0.000 0.260 256 G HA3 -0.469 3.492 3.960 0.000 0.000 0.260 256 G C 1.244 176.167 174.900 0.037 0.000 0.882 256 G CA 1.402 46.524 45.100 0.038 0.000 0.749 256 G HN 0.687 nan 8.290 nan 0.000 1.415 257 E N 0.953 121.171 120.200 0.031 0.000 2.068 257 E HA -0.242 4.108 4.350 0.000 0.000 0.207 257 E C 3.009 179.631 176.600 0.036 0.000 1.032 257 E CA 2.206 58.623 56.400 0.027 0.000 0.839 257 E CB -0.720 28.993 29.700 0.023 0.000 0.758 257 E HN 0.516 nan 8.360 nan 0.000 0.457 258 A N 0.799 123.645 122.820 0.045 0.000 1.898 258 A HA -0.160 4.161 4.320 0.000 0.000 0.216 258 A C 2.265 179.899 177.584 0.082 0.000 1.181 258 A CA 1.433 53.504 52.037 0.056 0.000 0.620 258 A CB -0.658 18.375 19.000 0.055 0.000 0.819 258 A HN 0.325 nan 8.150 nan 0.000 0.442 259 L N -0.148 121.132 121.223 0.094 0.000 1.994 259 L HA -0.054 4.286 4.340 0.000 0.000 0.208 259 L C 2.740 179.668 176.870 0.098 0.000 1.071 259 L CA 2.214 57.135 54.840 0.134 0.000 0.745 259 L CB -0.846 41.289 42.059 0.127 0.000 0.892 259 L HN 0.350 nan 8.230 nan 0.000 0.431 260 A N -1.594 121.257 122.820 0.051 0.000 1.958 260 A HA -0.275 4.045 4.320 0.000 0.000 0.221 260 A C 2.272 179.862 177.584 0.011 0.000 1.178 260 A CA 2.601 54.646 52.037 0.014 0.000 0.642 260 A CB -1.291 17.713 19.000 0.006 0.000 0.816 260 A HN 0.557 nan 8.150 nan 0.000 0.453 261 T N 0.220 114.795 114.554 0.034 0.000 2.812 261 T HA -0.015 4.336 4.350 0.000 0.000 0.264 261 T C 1.816 176.553 174.700 0.062 0.000 1.042 261 T CA 1.316 63.436 62.100 0.034 0.000 1.140 261 T CB -0.350 68.538 68.868 0.034 0.000 0.870 261 T HN 0.382 nan 8.240 nan 0.000 0.445 262 L N 0.842 122.134 121.223 0.114 0.000 2.046 262 L HA -0.101 4.239 4.340 0.000 0.000 0.208 262 L C 2.658 179.675 176.870 0.245 0.000 1.077 262 L CA 0.900 55.855 54.840 0.193 0.000 0.747 262 L CB -0.809 41.415 42.059 0.274 0.000 0.896 262 L HN 0.148 nan 8.230 nan 0.000 0.432 263 V N -0.574 119.426 119.914 0.143 0.000 2.261 263 V HA -0.257 3.864 4.120 0.000 0.000 0.246 263 V C 2.438 178.495 176.094 -0.062 0.000 1.047 263 V CA 1.704 63.984 62.300 -0.032 0.000 1.015 263 V CB -0.336 31.380 31.823 -0.178 0.000 0.642 263 V HN 0.199 nan 8.190 nan 0.000 0.446 264 V N 0.509 120.384 119.914 -0.064 0.000 2.407 264 V HA -0.284 3.836 4.120 0.000 0.000 0.248 264 V C 1.983 178.063 176.094 -0.023 0.000 1.055 264 V CA 2.454 64.712 62.300 -0.070 0.000 1.049 264 V CB -1.007 30.780 31.823 -0.059 0.000 0.662 264 V HN 0.634 nan 8.190 nan 0.000 0.455 265 N N -0.092 118.619 118.700 0.019 0.000 2.376 265 N HA -0.099 4.642 4.740 0.000 0.000 0.177 265 N C 1.835 177.373 175.510 0.047 0.000 1.024 265 N CA 1.299 54.367 53.050 0.030 0.000 0.893 265 N CB 0.018 38.528 38.487 0.037 0.000 0.980 265 N HN 0.649 nan 8.380 nan 0.000 0.439 266 T N -1.464 113.142 114.554 0.086 0.000 3.088 266 T HA 0.057 4.407 4.350 0.000 0.000 0.259 266 T C 1.706 176.446 174.700 0.067 0.000 1.122 266 T CA 0.267 62.428 62.100 0.101 0.000 1.095 266 T CB 0.042 69.027 68.868 0.195 0.000 0.930 266 T HN -0.021 nan 8.240 nan 0.000 0.508 267 M N 1.226 120.842 119.600 0.026 0.000 2.254 267 M HA 0.243 4.723 4.480 0.000 0.000 0.265 267 M C 1.978 178.269 176.300 -0.015 0.000 1.066 267 M CA 1.250 56.541 55.300 -0.016 0.000 1.123 267 M CB -0.122 32.426 32.600 -0.086 0.000 1.388 267 M HN 0.071 nan 8.290 nan 0.000 0.425 268 R N -0.809 119.685 120.500 -0.010 0.000 2.356 268 R HA 0.314 4.655 4.340 0.000 0.000 0.234 268 R C 1.170 177.470 176.300 0.000 0.000 0.929 268 R CA 0.546 56.640 56.100 -0.010 0.000 1.084 268 R CB -0.189 30.103 30.300 -0.013 0.000 1.105 268 R HN 0.581 nan 8.270 nan 0.000 0.515 269 G N 1.492 110.298 108.800 0.010 0.000 2.220 269 G HA2 -0.365 3.595 3.960 0.000 0.000 0.269 269 G HA3 -0.365 3.595 3.960 0.000 0.000 0.269 269 G C 0.960 175.869 174.900 0.016 0.000 0.977 269 G CA 0.675 45.783 45.100 0.014 0.000 0.634 269 G HN 0.329 nan 8.290 nan 0.000 0.539 270 I N -0.326 120.253 120.570 0.014 0.000 2.065 270 I HA -0.181 3.989 4.170 0.000 0.000 0.236 270 I C 1.230 177.360 176.117 0.022 0.000 1.028 270 I CA 2.080 63.389 61.300 0.015 0.000 1.299 270 I CB -0.545 37.463 38.000 0.014 0.000 1.015 270 I HN 0.149 nan 8.210 nan 0.000 0.396 271 V N 0.112 120.043 119.914 0.029 0.000 2.709 271 V HA 0.265 4.386 4.120 0.000 0.000 0.308 271 V C -0.659 175.458 176.094 0.037 0.000 1.062 271 V CA -1.012 61.307 62.300 0.033 0.000 0.901 271 V CB 1.820 33.663 31.823 0.032 0.000 1.003 271 V HN 0.105 nan 8.190 nan 0.000 0.425 272 K N 3.031 123.450 120.400 0.032 0.000 2.219 272 K HA 0.564 4.884 4.320 0.000 0.000 0.280 272 K C -0.809 175.791 176.600 -0.001 0.000 1.104 272 K CA 0.092 56.394 56.287 0.025 0.000 0.925 272 K CB 0.833 33.344 32.500 0.019 0.000 1.261 272 K HN 0.487 nan 8.250 nan 0.000 0.445 273 V N 1.636 121.537 119.914 -0.022 0.000 2.656 273 V HA 0.802 4.922 4.120 0.000 0.000 0.307 273 V C -0.559 175.303 176.094 -0.387 0.000 1.051 273 V CA -1.111 61.121 62.300 -0.114 0.000 0.893 273 V CB 1.863 33.652 31.823 -0.057 0.000 0.999 273 V HN 0.701 nan 8.190 nan 0.000 0.426 274 A N 3.139 125.648 122.820 -0.519 0.000 2.435 274 A HA 1.011 5.331 4.320 0.000 0.000 0.304 274 A C -0.474 176.736 177.584 -0.623 0.000 1.064 274 A CA -0.345 51.069 52.037 -1.038 0.000 0.727 274 A CB 1.903 20.576 19.000 -0.545 0.000 1.284 274 A HN 1.516 nan 8.150 nan 0.000 0.415 275 A N 0.904 123.351 122.820 -0.621 0.000 2.371 275 A HA 0.796 5.116 4.320 0.000 0.000 0.311 275 A C -0.381 177.252 177.584 0.081 0.000 1.068 275 A CA -0.134 51.839 52.037 -0.107 0.000 0.744 275 A CB 1.199 20.218 19.000 0.033 0.000 1.239 275 A HN 2.262 nan 8.150 nan 0.000 0.435 276 V N -0.439 119.537 119.914 0.103 0.000 2.962 276 V HA 0.629 4.749 4.120 0.000 0.000 0.313 276 V C -0.384 175.807 176.094 0.161 0.000 1.099 276 V CA -1.241 61.151 62.300 0.153 0.000 0.971 276 V CB 1.564 33.482 31.823 0.159 0.000 1.028 276 V HN 0.851 nan 8.190 nan 0.000 0.430 277 K N 1.986 122.482 120.400 0.160 0.000 2.319 277 K HA 0.594 4.915 4.320 0.000 0.000 0.265 277 K C 0.427 177.119 176.600 0.153 0.000 1.000 277 K CA 0.330 56.699 56.287 0.136 0.000 0.943 277 K CB 1.129 33.698 32.500 0.116 0.000 0.950 277 K HN 1.105 nan 8.250 nan 0.000 0.485 278 A N 4.171 127.033 122.820 0.070 0.000 2.425 278 A HA 0.236 4.556 4.320 0.000 0.000 0.249 278 A C -2.043 175.521 177.584 -0.033 0.000 1.084 278 A CA -1.176 50.840 52.037 -0.034 0.000 0.781 278 A CB -0.297 18.672 19.000 -0.051 0.000 1.019 278 A HN 0.450 nan 8.150 nan 0.000 0.490 279 P HA 0.403 nan 4.420 nan 0.000 0.272 279 P C 0.640 177.934 177.300 -0.009 0.000 1.223 279 P CA 1.364 64.422 63.100 -0.070 0.000 0.784 279 P CB 0.601 32.144 31.700 -0.261 0.000 0.923 280 G N 1.413 110.264 108.800 0.085 0.000 2.796 280 G HA2 -0.028 3.932 3.960 0.000 0.000 0.226 280 G HA3 -0.028 3.932 3.960 0.000 0.000 0.226 280 G C -0.895 174.152 174.900 0.245 0.000 1.381 280 G CA -0.083 45.106 45.100 0.148 0.000 0.867 280 G HN 0.732 nan 8.290 nan 0.000 0.552 281 F N -1.757 118.205 119.950 0.019 0.000 2.643 281 F HA 0.848 5.375 4.527 0.000 0.000 0.314 281 F C 0.997 176.810 175.800 0.021 0.000 1.096 281 F CA 0.161 58.173 58.000 0.020 0.000 0.953 281 F CB 1.068 40.084 39.000 0.027 0.000 1.345 281 F HN 2.491 nan 8.300 nan 0.000 0.468 282 G N 1.676 110.429 108.800 -0.079 0.000 2.566 282 G HA2 -0.320 3.640 3.960 0.000 0.000 0.280 282 G HA3 -0.320 3.640 3.960 0.000 0.000 0.280 282 G C 0.370 175.172 174.900 -0.162 0.000 1.225 282 G CA 0.662 45.661 45.100 -0.168 0.000 0.966 282 G HN 0.862 nan 8.290 nan 0.000 0.560 283 D N 1.060 121.353 120.400 -0.177 0.000 2.092 283 D HA -0.132 4.508 4.640 0.000 0.000 0.193 283 D C 2.497 178.723 176.300 -0.124 0.000 0.994 283 D CA 2.007 55.934 54.000 -0.122 0.000 0.828 283 D CB -0.363 40.374 40.800 -0.105 0.000 0.963 283 D HN 0.730 nan 8.370 nan 0.000 0.450 284 R N 1.118 121.518 120.500 -0.168 0.000 2.241 284 R HA -0.037 4.304 4.340 0.000 0.000 0.224 284 R C 2.088 178.322 176.300 -0.111 0.000 1.101 284 R CA 0.909 56.928 56.100 -0.134 0.000 0.995 284 R CB -0.456 29.758 30.300 -0.145 0.000 0.870 284 R HN 0.119 nan 8.270 nan 0.000 0.463 285 R N 1.753 122.188 120.500 -0.110 0.000 2.066 285 R HA -0.099 4.241 4.340 0.000 0.000 0.232 285 R C 1.395 177.652 176.300 -0.072 0.000 1.131 285 R CA 1.769 57.826 56.100 -0.072 0.000 0.955 285 R CB -0.045 30.236 30.300 -0.032 0.000 0.851 285 R HN 0.292 nan 8.270 nan 0.000 0.432 286 K N 0.171 120.533 120.400 -0.063 0.000 2.026 286 K HA -0.084 4.236 4.320 0.000 0.000 0.208 286 K C 2.155 178.719 176.600 -0.059 0.000 1.048 286 K CA 1.553 57.808 56.287 -0.053 0.000 0.929 286 K CB -0.204 32.270 32.500 -0.043 0.000 0.713 286 K HN 0.232 nan 8.250 nan 0.000 0.439 287 A N 1.169 123.951 122.820 -0.063 0.000 1.933 287 A HA -0.145 4.175 4.320 0.000 0.000 0.218 287 A C 2.126 179.668 177.584 -0.070 0.000 1.175 287 A CA 1.473 53.474 52.037 -0.061 0.000 0.628 287 A CB -0.450 18.514 19.000 -0.060 0.000 0.814 287 A HN 0.187 nan 8.150 nan 0.000 0.444 288 M N -0.986 118.561 119.600 -0.087 0.000 2.123 288 M HA -0.023 4.457 4.480 0.000 0.000 0.263 288 M C 2.198 178.417 176.300 -0.135 0.000 1.069 288 M CA 1.137 56.370 55.300 -0.112 0.000 1.133 288 M CB -0.460 32.061 32.600 -0.131 0.000 1.356 288 M HN 0.398 nan 8.290 nan 0.000 0.415 289 L N 0.296 121.442 121.223 -0.129 0.000 2.021 289 L HA -0.315 4.025 4.340 0.000 0.000 0.215 289 L C 2.692 179.514 176.870 -0.080 0.000 1.074 289 L CA 1.664 56.435 54.840 -0.115 0.000 0.760 289 L CB -0.414 41.597 42.059 -0.079 0.000 0.889 289 L HN 0.359 nan 8.230 nan 0.000 0.433 290 Q N -0.085 119.678 119.800 -0.063 0.000 2.119 290 Q HA -0.214 4.127 4.340 0.000 0.000 0.201 290 Q C 1.685 177.661 176.000 -0.041 0.000 0.972 290 Q CA 1.792 57.569 55.803 -0.044 0.000 0.847 290 Q CB -0.138 28.578 28.738 -0.037 0.000 0.903 290 Q HN 0.441 nan 8.270 nan 0.000 0.433 291 D N -0.237 120.132 120.400 -0.052 0.000 2.117 291 D HA -0.146 4.494 4.640 0.000 0.000 0.197 291 D C 1.842 178.122 176.300 -0.032 0.000 0.987 291 D CA 1.344 55.319 54.000 -0.041 0.000 0.829 291 D CB -0.169 40.602 40.800 -0.048 0.000 0.961 291 D HN 0.378 nan 8.370 nan 0.000 0.460 292 I N 1.193 121.732 120.570 -0.053 0.000 2.226 292 I HA -0.254 3.916 4.170 0.000 0.000 0.245 292 I C 2.517 178.631 176.117 -0.005 0.000 1.100 292 I CA 0.966 62.249 61.300 -0.028 0.000 1.374 292 I CB -0.257 37.703 38.000 -0.066 0.000 1.057 292 I HN -0.082 nan 8.210 nan 0.000 0.413 293 A N 0.470 123.282 122.820 -0.015 0.000 1.883 293 A HA -0.221 4.099 4.320 0.000 0.000 0.217 293 A C 2.398 179.985 177.584 0.005 0.000 1.186 293 A CA 2.564 54.601 52.037 -0.001 0.000 0.624 293 A CB -1.144 17.851 19.000 -0.008 0.000 0.822 293 A HN 0.379 nan 8.150 nan 0.000 0.444 294 T N 0.175 114.727 114.554 -0.002 0.000 2.867 294 T HA -0.067 4.284 4.350 0.000 0.000 0.268 294 T C 1.791 176.496 174.700 0.007 0.000 1.057 294 T CA 1.115 63.216 62.100 0.001 0.000 1.136 294 T CB -0.218 68.647 68.868 -0.005 0.000 0.874 294 T HN 0.287 nan 8.240 nan 0.000 0.466 295 L N 1.813 123.042 121.223 0.010 0.000 2.056 295 L HA -0.037 4.303 4.340 0.000 0.000 0.207 295 L C 2.368 179.251 176.870 0.022 0.000 1.078 295 L CA 2.091 56.941 54.840 0.017 0.000 0.749 295 L CB -1.098 40.976 42.059 0.024 0.000 0.901 295 L HN 0.427 nan 8.230 nan 0.000 0.433 296 T N -4.422 110.149 114.554 0.028 0.000 3.069 296 T HA 0.246 4.596 4.350 0.000 0.000 0.252 296 T C 1.275 175.998 174.700 0.039 0.000 1.053 296 T CA 0.404 62.525 62.100 0.035 0.000 0.964 296 T CB 0.151 69.047 68.868 0.047 0.000 1.005 296 T HN 0.488 nan 8.240 nan 0.000 0.532 297 G N 0.641 109.459 108.800 0.030 0.000 2.198 297 G HA2 -0.044 3.916 3.960 0.000 0.000 0.260 297 G HA3 -0.044 3.916 3.960 0.000 0.000 0.260 297 G C 0.401 175.324 174.900 0.038 0.000 1.025 297 G CA -0.112 45.007 45.100 0.031 0.000 0.769 297 G HN 1.030 nan 8.290 nan 0.000 0.507 298 G N -1.677 107.145 108.800 0.036 0.000 2.557 298 G HA2 0.723 4.684 3.960 0.000 0.000 0.302 298 G HA3 0.723 4.684 3.960 0.000 0.000 0.302 298 G C -0.379 174.531 174.900 0.016 0.000 1.311 298 G CA 0.257 45.378 45.100 0.034 0.000 1.030 298 G HN 0.651 nan 8.290 nan 0.000 0.509 299 T N 0.083 114.642 114.554 0.009 0.000 2.841 299 T HA 0.380 4.730 4.350 0.000 0.000 0.285 299 T C -0.091 174.607 174.700 -0.003 0.000 0.991 299 T CA -0.290 61.810 62.100 0.000 0.000 0.966 299 T CB 1.699 70.566 68.868 -0.003 0.000 0.962 299 T HN 0.338 nan 8.240 nan 0.000 0.438 300 V N 4.754 124.664 119.914 -0.007 0.000 2.529 300 V HA 0.159 4.279 4.120 0.000 0.000 0.292 300 V C 0.422 176.510 176.094 -0.009 0.000 1.028 300 V CA 0.023 62.317 62.300 -0.010 0.000 1.074 300 V CB 0.021 31.834 31.823 -0.016 0.000 0.958 300 V HN 0.755 nan 8.190 nan 0.000 0.481 301 I N 5.753 126.318 120.570 -0.008 0.000 2.276 301 I HA 0.246 4.416 4.170 0.000 0.000 0.290 301 I C 0.434 176.548 176.117 -0.006 0.000 1.109 301 I CA 0.198 61.494 61.300 -0.007 0.000 1.229 301 I CB 0.480 38.476 38.000 -0.007 0.000 1.452 301 I HN 0.700 nan 8.210 nan 0.000 0.497 302 S N 2.895 118.591 115.700 -0.007 0.000 2.501 302 S HA 0.391 4.861 4.470 0.000 0.000 0.301 302 S C 0.580 175.178 174.600 -0.004 0.000 1.096 302 S CA -0.868 57.329 58.200 -0.005 0.000 1.063 302 S CB 2.181 65.376 63.200 -0.008 0.000 1.042 302 S HN 0.546 nan 8.310 nan 0.000 0.494 303 E N 1.170 121.369 120.200 -0.001 0.000 2.274 303 E HA -0.127 4.223 4.350 0.000 0.000 0.194 303 E C 1.248 177.847 176.600 -0.001 0.000 0.996 303 E CA 0.847 57.246 56.400 -0.000 0.000 0.840 303 E CB -0.029 29.672 29.700 0.002 0.000 0.772 303 E HN 0.794 nan 8.360 nan 0.000 0.491 304 E N 0.479 120.677 120.200 -0.003 0.000 2.153 304 E HA -0.144 4.206 4.350 0.000 0.000 0.194 304 E C 1.550 178.148 176.600 -0.004 0.000 0.988 304 E CA 0.801 57.199 56.400 -0.003 0.000 0.811 304 E CB -0.022 29.674 29.700 -0.005 0.000 0.746 304 E HN 0.334 nan 8.360 nan 0.000 0.466 305 I N 0.051 120.617 120.570 -0.005 0.000 3.812 305 I HA 0.158 4.328 4.170 0.000 0.000 0.320 305 I C 0.952 177.066 176.117 -0.005 0.000 1.276 305 I CA 0.069 61.366 61.300 -0.006 0.000 1.164 305 I CB 0.031 38.027 38.000 -0.007 0.000 1.009 305 I HN 0.104 nan 8.210 nan 0.000 0.431 306 G N 1.915 110.713 108.800 -0.004 0.000 2.246 306 G HA2 -0.276 3.684 3.960 0.000 0.000 0.273 306 G HA3 -0.276 3.684 3.960 0.000 0.000 0.273 306 G C 0.047 174.945 174.900 -0.004 0.000 1.055 306 G CA -0.067 45.031 45.100 -0.003 0.000 0.851 306 G HN 0.342 nan 8.290 nan 0.000 0.500 307 M N -0.108 119.489 119.600 -0.005 0.000 2.363 307 M HA 0.524 5.005 4.480 0.000 0.000 0.343 307 M C 0.326 176.623 176.300 -0.005 0.000 1.165 307 M CA -0.355 54.941 55.300 -0.006 0.000 1.046 307 M CB 1.494 34.090 32.600 -0.007 0.000 1.648 307 M HN 0.249 nan 8.290 nan 0.000 0.452 308 E N 1.586 121.782 120.200 -0.007 0.000 2.235 308 E HA 0.339 4.689 4.350 0.000 0.000 0.265 308 E C 0.205 176.800 176.600 -0.008 0.000 0.940 308 E CA -0.597 55.799 56.400 -0.006 0.000 0.819 308 E CB 2.068 31.765 29.700 -0.005 0.000 1.206 308 E HN 0.655 nan 8.360 nan 0.000 0.409 309 L N 1.287 122.506 121.223 -0.007 0.000 2.291 309 L HA -0.118 4.222 4.340 0.000 0.000 0.214 309 L C 1.593 178.455 176.870 -0.014 0.000 1.120 309 L CA 0.916 55.751 54.840 -0.009 0.000 0.799 309 L CB -0.139 41.917 42.059 -0.004 0.000 0.925 309 L HN 0.541 nan 8.230 nan 0.000 0.446 310 E N 0.526 120.719 120.200 -0.011 0.000 2.106 310 E HA -0.134 4.216 4.350 0.000 0.000 0.192 310 E C 0.883 177.473 176.600 -0.018 0.000 0.984 310 E CA 0.983 57.376 56.400 -0.013 0.000 0.806 310 E CB 0.027 29.721 29.700 -0.009 0.000 0.750 310 E HN 0.265 nan 8.360 nan 0.000 0.458 311 K N 0.477 120.867 120.400 -0.017 0.000 3.141 311 K HA 0.443 4.763 4.320 0.000 0.000 0.248 311 K C -0.841 175.744 176.600 -0.024 0.000 1.282 311 K CA -0.248 56.028 56.287 -0.019 0.000 1.251 311 K CB 0.915 33.407 32.500 -0.015 0.000 1.533 311 K HN -0.027 nan 8.250 nan 0.000 0.409 312 A N 1.023 123.825 122.820 -0.031 0.000 2.343 312 A HA 0.481 4.802 4.320 0.000 0.000 0.308 312 A C 0.052 177.600 177.584 -0.059 0.000 1.092 312 A CA -0.657 51.356 52.037 -0.041 0.000 0.751 312 A CB 0.889 19.866 19.000 -0.037 0.000 1.203 312 A HN 0.281 nan 8.150 nan 0.000 0.452 313 T N -0.170 114.343 114.554 -0.069 0.000 2.922 313 T HA 0.542 4.892 4.350 0.000 0.000 0.281 313 T C 1.186 175.795 174.700 -0.150 0.000 1.005 313 T CA -0.733 61.310 62.100 -0.096 0.000 0.982 313 T CB 0.423 69.247 68.868 -0.073 0.000 1.158 313 T HN 0.342 nan 8.240 nan 0.000 0.566 314 L N -0.008 121.087 121.223 -0.213 0.000 2.187 314 L HA -0.065 4.275 4.340 0.000 0.000 0.213 314 L C 2.893 179.626 176.870 -0.227 0.000 1.100 314 L CA 1.648 56.264 54.840 -0.373 0.000 0.765 314 L CB -0.564 41.242 42.059 -0.421 0.000 0.904 314 L HN 0.870 nan 8.230 nan 0.000 0.437 315 E N 0.191 120.324 120.200 -0.111 0.000 2.204 315 E HA -0.219 4.131 4.350 0.000 0.000 0.194 315 E C 1.488 178.072 176.600 -0.027 0.000 0.989 315 E CA 1.060 57.435 56.400 -0.042 0.000 0.824 315 E CB 0.179 29.863 29.700 -0.027 0.000 0.756 315 E HN 0.452 nan 8.360 nan 0.000 0.477 316 D N 0.126 120.498 120.400 -0.047 0.000 2.183 316 D HA -0.078 4.562 4.640 0.000 0.000 0.203 316 D C 0.237 176.531 176.300 -0.010 0.000 0.969 316 D CA 0.418 54.401 54.000 -0.027 0.000 0.842 316 D CB 0.069 40.848 40.800 -0.035 0.000 0.957 316 D HN 0.140 nan 8.370 nan 0.000 0.484 317 L N 0.912 122.119 121.223 -0.027 0.000 2.426 317 L HA 0.253 4.594 4.340 0.000 0.000 0.271 317 L C 1.444 178.385 176.870 0.119 0.000 1.169 317 L CA 0.105 54.963 54.840 0.030 0.000 0.836 317 L CB 0.637 42.679 42.059 -0.028 0.000 1.112 317 L HN -0.161 nan 8.230 nan 0.000 0.465 318 G N 1.490 110.365 108.800 0.125 0.000 2.588 318 G HA2 0.508 4.469 3.960 0.000 0.000 0.281 318 G HA3 0.508 4.469 3.960 0.000 0.000 0.281 318 G C -0.917 174.086 174.900 0.170 0.000 1.236 318 G CA -0.228 44.947 45.100 0.124 0.000 0.969 318 G HN 0.557 nan 8.290 nan 0.000 0.504 319 Q N -1.974 117.880 119.800 0.091 0.000 2.435 319 Q HA 0.581 4.921 4.340 0.000 0.000 0.282 319 Q C -1.273 174.722 176.000 -0.009 0.000 1.020 319 Q CA -0.737 55.076 55.803 0.017 0.000 0.820 319 Q CB 2.340 31.065 28.738 -0.022 0.000 1.436 319 Q HN 1.003 nan 8.270 nan 0.000 0.395 320 A N 1.607 124.400 122.820 -0.044 0.000 2.606 320 A HA 0.403 4.723 4.320 0.000 0.000 0.293 320 A C -0.475 177.076 177.584 -0.055 0.000 1.082 320 A CA -0.606 51.412 52.037 -0.031 0.000 0.685 320 A CB 1.502 20.498 19.000 -0.006 0.000 1.284 320 A HN 0.780 nan 8.150 nan 0.000 0.408 321 K N -0.390 119.984 120.400 -0.042 0.000 2.147 321 K HA -0.069 4.251 4.320 0.000 0.000 0.205 321 K C 0.636 177.210 176.600 -0.043 0.000 1.049 321 K CA 1.361 57.620 56.287 -0.046 0.000 0.936 321 K CB 0.093 32.574 32.500 -0.032 0.000 0.722 321 K HN 0.530 nan 8.250 nan 0.000 0.446 322 R N -0.037 120.444 120.500 -0.032 0.000 2.561 322 R HA 0.162 4.502 4.340 0.000 0.000 0.266 322 R C -1.825 174.463 176.300 -0.019 0.000 1.091 322 R CA -0.462 55.623 56.100 -0.026 0.000 0.927 322 R CB 1.929 32.217 30.300 -0.020 0.000 1.240 322 R HN -0.044 nan 8.270 nan 0.000 0.449 323 V N 0.853 120.756 119.914 -0.019 0.000 2.735 323 V HA 0.839 4.959 4.120 0.000 0.000 0.310 323 V C -1.141 174.942 176.094 -0.019 0.000 1.061 323 V CA -0.621 61.668 62.300 -0.018 0.000 0.913 323 V CB 2.106 33.922 31.823 -0.012 0.000 1.005 323 V HN 0.409 nan 8.190 nan 0.000 0.428 324 V N 6.233 126.130 119.914 -0.028 0.000 2.487 324 V HA 0.597 4.718 4.120 0.000 0.000 0.298 324 V C -0.170 175.906 176.094 -0.030 0.000 1.028 324 V CA -0.398 61.892 62.300 -0.016 0.000 0.860 324 V CB 1.599 33.415 31.823 -0.012 0.000 0.991 324 V HN 1.054 nan 8.190 nan 0.000 0.427 325 I N 1.888 122.468 120.570 0.017 0.000 2.466 325 I HA 0.667 4.837 4.170 0.000 0.000 0.289 325 I C -0.728 175.462 176.117 0.121 0.000 1.026 325 I CA -0.398 60.918 61.300 0.027 0.000 1.078 325 I CB 2.050 40.069 38.000 0.032 0.000 1.249 325 I HN 0.452 nan 8.210 nan 0.000 0.429 326 N N 5.278 123.983 118.700 0.009 0.000 2.514 326 N HA 0.229 4.969 4.740 0.000 0.000 0.299 326 N C 0.694 176.000 175.510 -0.339 0.000 1.292 326 N CA -0.581 52.469 53.050 -0.001 0.000 0.963 326 N CB 0.832 39.287 38.487 -0.054 0.000 1.124 326 N HN 0.657 nan 8.380 nan 0.000 0.580 327 K N 0.038 120.223 120.400 -0.360 0.000 2.152 327 K HA -0.178 4.142 4.320 0.000 0.000 0.206 327 K C -0.401 175.884 176.600 -0.525 0.000 1.048 327 K CA 2.008 57.892 56.287 -0.671 0.000 0.933 327 K CB 0.007 32.380 32.500 -0.212 0.000 0.721 327 K HN 0.624 nan 8.250 nan 0.000 0.447 328 D N -1.979 118.245 120.400 -0.293 0.000 2.740 328 D HA 0.096 4.736 4.640 0.000 0.000 0.305 328 D C -0.776 175.438 176.300 -0.143 0.000 1.583 328 D CA -0.454 53.430 54.000 -0.192 0.000 0.790 328 D CB 0.808 41.536 40.800 -0.121 0.000 1.187 328 D HN -0.187 nan 8.370 nan 0.000 0.447 329 T N -0.203 114.248 114.554 -0.171 0.000 2.912 329 T HA 0.612 4.962 4.350 0.000 0.000 0.299 329 T C -1.080 173.458 174.700 -0.270 0.000 1.052 329 T CA -0.396 61.590 62.100 -0.189 0.000 0.996 329 T CB 2.123 70.917 68.868 -0.124 0.000 1.070 329 T HN -0.095 nan 8.240 nan 0.000 0.465 330 T N 2.276 116.531 114.554 -0.498 0.000 2.792 330 T HA 0.616 4.966 4.350 0.000 0.000 0.280 330 T C -0.413 173.965 174.700 -0.537 0.000 0.990 330 T CA -0.503 61.239 62.100 -0.597 0.000 0.960 330 T CB 1.388 69.615 68.868 -1.067 0.000 0.939 330 T HN 0.622 nan 8.240 nan 0.000 0.439 331 T N 3.715 118.114 114.554 -0.258 0.000 2.812 331 T HA 0.656 5.006 4.350 0.000 0.000 0.282 331 T C -0.628 174.035 174.700 -0.062 0.000 0.990 331 T CA -0.741 61.277 62.100 -0.137 0.000 0.960 331 T CB 0.172 68.991 68.868 -0.082 0.000 0.948 331 T HN 0.483 nan 8.240 nan 0.000 0.438 332 I N 6.106 126.674 120.570 -0.004 0.000 2.307 332 I HA 0.419 4.589 4.170 0.000 0.000 0.289 332 I C -0.376 175.753 176.117 0.021 0.000 1.021 332 I CA -0.820 60.497 61.300 0.029 0.000 1.224 332 I CB 1.248 39.301 38.000 0.089 0.000 1.376 332 I HN 0.581 nan 8.210 nan 0.000 0.470 333 I N 5.975 126.549 120.570 0.006 0.000 2.330 333 I HA 0.246 4.416 4.170 0.000 0.000 0.289 333 I C -0.331 175.786 176.117 -0.000 0.000 1.001 333 I CA -0.295 61.007 61.300 0.002 0.000 1.193 333 I CB 1.091 39.088 38.000 -0.005 0.000 1.345 333 I HN 0.558 nan 8.210 nan 0.000 0.461 334 D N 4.878 125.280 120.400 0.003 0.000 2.990 334 D HA -0.113 4.527 4.640 0.000 0.000 0.245 334 D C 0.211 176.510 176.300 -0.001 0.000 1.120 334 D CA 0.906 54.906 54.000 -0.000 0.000 0.838 334 D CB -0.347 40.448 40.800 -0.007 0.000 1.000 334 D HN 0.804 nan 8.370 nan 0.000 0.420 335 G N 0.113 108.918 108.800 0.008 0.000 2.467 335 G HA2 0.369 4.329 3.960 0.000 0.000 0.257 335 G HA3 0.369 4.329 3.960 0.000 0.000 0.257 335 G C 1.428 176.333 174.900 0.008 0.000 1.227 335 G CA -0.278 44.829 45.100 0.012 0.000 0.835 335 G HN 0.304 nan 8.290 nan 0.000 0.556 336 V N 2.330 122.249 119.914 0.009 0.000 2.667 336 V HA 0.009 4.129 4.120 0.000 0.000 0.252 336 V C 2.264 178.366 176.094 0.014 0.000 1.065 336 V CA 1.138 63.444 62.300 0.009 0.000 1.083 336 V CB -1.110 30.721 31.823 0.014 0.000 0.692 336 V HN 0.882 nan 8.190 nan 0.000 0.468 337 G N 0.923 109.733 108.800 0.017 0.000 2.349 337 G HA2 -0.045 3.915 3.960 0.000 0.000 0.232 337 G HA3 -0.045 3.915 3.960 0.000 0.000 0.232 337 G C -0.065 174.841 174.900 0.011 0.000 1.240 337 G CA -0.087 45.022 45.100 0.015 0.000 0.870 337 G HN 0.522 nan 8.290 nan 0.000 0.528 338 E N 1.307 121.513 120.200 0.009 0.000 2.343 338 E HA 0.076 4.426 4.350 0.000 0.000 0.269 338 E C 0.923 177.526 176.600 0.005 0.000 1.047 338 E CA -0.340 56.064 56.400 0.007 0.000 0.874 338 E CB 1.513 31.217 29.700 0.007 0.000 1.033 338 E HN 0.677 nan 8.360 nan 0.000 0.409 339 E N 1.509 121.711 120.200 0.004 0.000 2.153 339 E HA -0.227 4.123 4.350 0.000 0.000 0.194 339 E C 1.808 178.409 176.600 0.002 0.000 0.988 339 E CA 0.930 57.331 56.400 0.003 0.000 0.811 339 E CB -0.004 29.697 29.700 0.002 0.000 0.746 339 E HN 0.594 nan 8.360 nan 0.000 0.466 340 A N 1.744 124.565 122.820 0.002 0.000 1.851 340 A HA -0.213 4.107 4.320 0.000 0.000 0.216 340 A C 2.428 180.012 177.584 0.000 0.000 1.195 340 A CA 2.065 54.103 52.037 0.001 0.000 0.622 340 A CB -0.811 18.189 19.000 0.001 0.000 0.831 340 A HN 0.316 nan 8.150 nan 0.000 0.444 341 A N -0.546 122.275 122.820 0.001 0.000 1.898 341 A HA -0.036 4.285 4.320 0.000 0.000 0.216 341 A C 2.172 179.756 177.584 -0.001 0.000 1.181 341 A CA 1.539 53.577 52.037 0.000 0.000 0.620 341 A CB -0.589 18.412 19.000 0.002 0.000 0.819 341 A HN 0.507 nan 8.150 nan 0.000 0.442 342 I N -1.058 119.512 120.570 0.001 0.000 2.163 342 I HA -0.231 3.939 4.170 0.000 0.000 0.240 342 I C 2.738 178.854 176.117 -0.002 0.000 1.081 342 I CA 1.617 62.917 61.300 0.000 0.000 1.353 342 I CB -0.240 37.762 38.000 0.003 0.000 1.054 342 I HN 0.314 nan 8.210 nan 0.000 0.407 343 Q N 1.257 121.056 119.800 -0.001 0.000 2.167 343 Q HA -0.110 4.231 4.340 0.000 0.000 0.202 343 Q C 2.041 178.038 176.000 -0.004 0.000 0.970 343 Q CA 1.908 57.710 55.803 -0.002 0.000 0.855 343 Q CB -0.750 27.987 28.738 -0.001 0.000 0.911 343 Q HN 0.483 nan 8.270 nan 0.000 0.438 344 G N -0.152 108.645 108.800 -0.004 0.000 2.408 344 G HA2 -0.281 3.679 3.960 0.000 0.000 0.217 344 G HA3 -0.281 3.679 3.960 0.000 0.000 0.217 344 G C 1.604 176.500 174.900 -0.007 0.000 1.150 344 G CA 0.784 45.881 45.100 -0.005 0.000 0.776 344 G HN 0.382 nan 8.290 nan 0.000 0.542 345 R N 0.070 120.566 120.500 -0.007 0.000 2.073 345 R HA 0.066 4.407 4.340 0.000 0.000 0.229 345 R C 2.518 178.811 176.300 -0.012 0.000 1.120 345 R CA 1.170 57.264 56.100 -0.010 0.000 0.967 345 R CB -0.740 29.554 30.300 -0.011 0.000 0.862 345 R HN 0.148 nan 8.270 nan 0.000 0.436 346 V N 1.056 120.964 119.914 -0.010 0.000 2.282 346 V HA -0.281 3.839 4.120 0.000 0.000 0.249 346 V C 2.357 178.445 176.094 -0.011 0.000 1.057 346 V CA 2.111 64.405 62.300 -0.010 0.000 1.032 346 V CB -0.899 30.920 31.823 -0.007 0.000 0.645 346 V HN 0.595 nan 8.190 nan 0.000 0.447 347 A N -1.174 121.641 122.820 -0.009 0.000 1.933 347 A HA -0.273 4.047 4.320 0.000 0.000 0.218 347 A C 2.151 179.728 177.584 -0.011 0.000 1.175 347 A CA 1.886 53.917 52.037 -0.009 0.000 0.628 347 A CB -0.432 18.564 19.000 -0.007 0.000 0.814 347 A HN 0.647 nan 8.150 nan 0.000 0.444 348 Q N -0.379 119.414 119.800 -0.012 0.000 2.020 348 Q HA -0.136 4.204 4.340 0.000 0.000 0.202 348 Q C 2.063 178.053 176.000 -0.017 0.000 0.982 348 Q CA 1.742 57.536 55.803 -0.014 0.000 0.838 348 Q CB -0.386 28.343 28.738 -0.015 0.000 0.899 348 Q HN 0.736 nan 8.270 nan 0.000 0.423 349 I N 0.299 120.857 120.570 -0.019 0.000 2.264 349 I HA -0.298 3.872 4.170 0.000 0.000 0.248 349 I C 2.560 178.664 176.117 -0.022 0.000 1.111 349 I CA 1.118 62.404 61.300 -0.023 0.000 1.382 349 I CB -0.283 37.701 38.000 -0.026 0.000 1.060 349 I HN 0.149 nan 8.210 nan 0.000 0.418 350 R N 0.579 121.069 120.500 -0.017 0.000 2.120 350 R HA -0.175 4.165 4.340 0.000 0.000 0.234 350 R C 2.335 178.627 176.300 -0.014 0.000 1.123 350 R CA 1.297 57.387 56.100 -0.015 0.000 0.975 350 R CB -0.046 30.247 30.300 -0.012 0.000 0.866 350 R HN 0.423 nan 8.270 nan 0.000 0.446 351 Q N -0.383 119.409 119.800 -0.014 0.000 2.123 351 Q HA -0.146 4.194 4.340 0.000 0.000 0.199 351 Q C 2.002 177.993 176.000 -0.014 0.000 0.966 351 Q CA 1.180 56.976 55.803 -0.012 0.000 0.845 351 Q CB 0.213 28.944 28.738 -0.011 0.000 0.907 351 Q HN 0.495 nan 8.270 nan 0.000 0.439 352 Q N 0.214 120.003 119.800 -0.018 0.000 2.181 352 Q HA -0.158 4.183 4.340 0.000 0.000 0.205 352 Q C 2.049 178.036 176.000 -0.021 0.000 0.980 352 Q CA 0.991 56.782 55.803 -0.020 0.000 0.862 352 Q CB -0.212 28.510 28.738 -0.026 0.000 0.905 352 Q HN 0.476 nan 8.270 nan 0.000 0.429 353 I N 1.378 121.934 120.570 -0.022 0.000 2.286 353 I HA -0.236 3.935 4.170 0.000 0.000 0.248 353 I C 2.096 178.204 176.117 -0.015 0.000 1.115 353 I CA 0.987 62.274 61.300 -0.022 0.000 1.392 353 I CB -0.270 37.717 38.000 -0.022 0.000 1.065 353 I HN 0.149 nan 8.210 nan 0.000 0.418 354 E N 1.010 121.202 120.200 -0.013 0.000 2.152 354 E HA -0.179 4.172 4.350 0.000 0.000 0.192 354 E C 1.664 178.260 176.600 -0.008 0.000 0.983 354 E CA 1.062 57.457 56.400 -0.009 0.000 0.818 354 E CB -0.245 29.450 29.700 -0.008 0.000 0.758 354 E HN 0.622 nan 8.360 nan 0.000 0.467 355 E N 0.805 121.000 120.200 -0.009 0.000 2.474 355 E HA 0.192 4.542 4.350 0.000 0.000 0.194 355 E C 0.360 176.956 176.600 -0.006 0.000 1.041 355 E CA -0.036 56.360 56.400 -0.007 0.000 0.874 355 E CB 0.396 30.091 29.700 -0.008 0.000 0.914 355 E HN 0.061 nan 8.360 nan 0.000 0.498 356 A N 1.627 124.442 122.820 -0.008 0.000 2.492 356 A HA 0.078 4.398 4.320 0.000 0.000 0.254 356 A C 1.156 178.741 177.584 0.002 0.000 1.091 356 A CA 0.166 52.199 52.037 -0.006 0.000 0.768 356 A CB -0.009 18.983 19.000 -0.013 0.000 1.028 356 A HN 0.210 nan 8.150 nan 0.000 0.498 357 T N -0.752 113.807 114.554 0.008 0.000 3.105 357 T HA 0.381 4.731 4.350 0.000 0.000 0.253 357 T C 0.415 175.128 174.700 0.022 0.000 1.047 357 T CA 0.400 62.507 62.100 0.013 0.000 0.944 357 T CB -0.349 68.525 68.868 0.011 0.000 1.016 357 T HN 1.148 nan 8.240 nan 0.000 0.544 358 S N -0.311 115.407 115.700 0.030 0.000 2.536 358 S HA 0.369 4.839 4.470 0.000 0.000 0.271 358 S C -0.134 174.499 174.600 0.055 0.000 1.134 358 S CA -0.630 57.601 58.200 0.051 0.000 0.897 358 S CB 1.719 64.965 63.200 0.076 0.000 1.094 358 S HN -0.015 nan 8.310 nan 0.000 0.473 359 D N 2.066 122.505 120.400 0.065 0.000 2.123 359 D HA -0.122 4.519 4.640 0.000 0.000 0.196 359 D C 1.341 177.679 176.300 0.063 0.000 0.992 359 D CA 1.773 55.807 54.000 0.057 0.000 0.833 359 D CB -0.355 40.483 40.800 0.064 0.000 0.954 359 D HN 0.726 nan 8.370 nan 0.000 0.455 360 Y N 2.216 122.518 120.300 0.003 0.000 2.097 360 Y HA -0.209 4.342 4.550 0.000 0.000 0.282 360 Y C 1.863 177.762 175.900 -0.002 0.000 1.152 360 Y CA 1.780 59.883 58.100 0.005 0.000 1.136 360 Y CB -0.214 38.252 38.460 0.009 0.000 0.975 360 Y HN -0.068 nan 8.280 nan 0.000 0.498 361 D N -0.303 120.070 120.400 -0.045 0.000 2.117 361 D HA -0.216 4.424 4.640 0.000 0.000 0.197 361 D C 2.239 178.460 176.300 -0.131 0.000 0.987 361 D CA 1.423 55.357 54.000 -0.110 0.000 0.829 361 D CB -0.330 40.464 40.800 -0.010 0.000 0.961 361 D HN 0.364 nan 8.370 nan 0.000 0.460 362 R N 0.982 121.436 120.500 -0.077 0.000 2.094 362 R HA -0.158 4.182 4.340 0.000 0.000 0.239 362 R C 2.188 178.432 176.300 -0.094 0.000 1.137 362 R CA 1.444 57.506 56.100 -0.064 0.000 0.943 362 R CB 0.107 30.389 30.300 -0.030 0.000 0.850 362 R HN 0.140 nan 8.270 nan 0.000 0.433 363 E N 0.518 120.644 120.200 -0.123 0.000 2.077 363 E HA -0.185 4.165 4.350 0.000 0.000 0.193 363 E C 1.891 178.394 176.600 -0.161 0.000 0.989 363 E CA 0.862 57.189 56.400 -0.122 0.000 0.800 363 E CB -0.122 29.514 29.700 -0.107 0.000 0.746 363 E HN 0.247 nan 8.360 nan 0.000 0.452 364 K N 0.960 121.198 120.400 -0.271 0.000 2.097 364 K HA -0.045 4.275 4.320 0.000 0.000 0.206 364 K C 2.415 178.927 176.600 -0.147 0.000 1.049 364 K CA 0.640 56.778 56.287 -0.249 0.000 0.933 364 K CB -0.500 31.780 32.500 -0.366 0.000 0.717 364 K HN 0.190 nan 8.250 nan 0.000 0.442 365 L N 0.922 122.069 121.223 -0.128 0.000 2.056 365 L HA -0.181 4.159 4.340 0.000 0.000 0.207 365 L C 2.577 179.410 176.870 -0.062 0.000 1.078 365 L CA 1.172 55.962 54.840 -0.083 0.000 0.749 365 L CB -0.415 41.603 42.059 -0.069 0.000 0.901 365 L HN 0.207 nan 8.230 nan 0.000 0.433 366 Q N -0.117 119.647 119.800 -0.060 0.000 2.135 366 Q HA -0.253 4.088 4.340 0.000 0.000 0.204 366 Q C 2.101 178.079 176.000 -0.036 0.000 0.981 366 Q CA 1.615 57.392 55.803 -0.042 0.000 0.856 366 Q CB -0.113 28.603 28.738 -0.037 0.000 0.902 366 Q HN 0.533 nan 8.270 nan 0.000 0.425 367 E N 0.368 120.541 120.200 -0.045 0.000 2.051 367 E HA -0.182 4.168 4.350 0.000 0.000 0.192 367 E C 2.089 178.675 176.600 -0.023 0.000 0.991 367 E CA 0.843 57.224 56.400 -0.030 0.000 0.799 367 E CB 0.001 29.680 29.700 -0.036 0.000 0.748 367 E HN 0.258 nan 8.360 nan 0.000 0.449 368 R N 0.416 120.895 120.500 -0.035 0.000 2.083 368 R HA -0.157 4.183 4.340 0.000 0.000 0.237 368 R C 2.703 178.991 176.300 -0.020 0.000 1.137 368 R CA 1.779 57.861 56.100 -0.030 0.000 0.951 368 R CB -0.813 29.461 30.300 -0.043 0.000 0.851 368 R HN 0.248 nan 8.270 nan 0.000 0.434 369 V N -1.466 118.435 119.914 -0.022 0.000 2.358 369 V HA -0.084 4.036 4.120 0.000 0.000 0.246 369 V C 2.384 178.473 176.094 -0.008 0.000 1.047 369 V CA 1.707 63.998 62.300 -0.015 0.000 1.035 369 V CB -1.055 30.758 31.823 -0.017 0.000 0.658 369 V HN 0.245 nan 8.190 nan 0.000 0.452 370 A N 0.677 123.492 122.820 -0.008 0.000 1.902 370 A HA -0.199 4.121 4.320 0.000 0.000 0.217 370 A C 2.339 179.926 177.584 0.005 0.000 1.181 370 A CA 2.308 54.343 52.037 -0.003 0.000 0.623 370 A CB -0.611 18.387 19.000 -0.003 0.000 0.818 370 A HN 0.624 nan 8.150 nan 0.000 0.443 371 K N -1.168 119.237 120.400 0.009 0.000 2.025 371 K HA -0.064 4.256 4.320 0.000 0.000 0.207 371 K C 1.852 178.464 176.600 0.019 0.000 1.049 371 K CA 1.293 57.592 56.287 0.021 0.000 0.933 371 K CB -0.286 32.234 32.500 0.033 0.000 0.714 371 K HN 0.332 nan 8.250 nan 0.000 0.438 372 L N 0.346 121.575 121.223 0.009 0.000 2.156 372 L HA -0.013 4.328 4.340 0.000 0.000 0.208 372 L C 1.925 178.799 176.870 0.006 0.000 1.095 372 L CA 1.468 56.312 54.840 0.008 0.000 0.770 372 L CB -0.388 41.670 42.059 -0.001 0.000 0.914 372 L HN 0.104 nan 8.230 nan 0.000 0.439 373 A N -1.688 121.134 122.820 0.003 0.000 2.147 373 A HA 0.267 4.588 4.320 0.000 0.000 0.211 373 A C 2.180 179.766 177.584 0.004 0.000 1.160 373 A CA 0.642 52.680 52.037 0.002 0.000 0.781 373 A CB -0.758 18.241 19.000 -0.001 0.000 0.842 373 A HN 0.407 nan 8.150 nan 0.000 0.475 374 G N -0.373 108.431 108.800 0.006 0.000 2.421 374 G HA2 0.340 4.301 3.960 0.000 0.000 0.217 374 G HA3 0.340 4.301 3.960 0.000 0.000 0.217 374 G C 1.203 176.108 174.900 0.008 0.000 1.143 374 G CA 0.710 45.814 45.100 0.006 0.000 0.784 374 G HN 1.500 nan 8.290 nan 0.000 0.541 375 G N -1.334 107.472 108.800 0.010 0.000 2.598 375 G HA2 -0.075 3.885 3.960 0.000 0.000 0.269 375 G HA3 -0.075 3.885 3.960 0.000 0.000 0.269 375 G C -0.488 174.418 174.900 0.011 0.000 1.289 375 G CA 0.056 45.162 45.100 0.011 0.000 0.926 375 G HN 1.123 nan 8.290 nan 0.000 0.567 376 V N 0.107 120.026 119.914 0.008 0.000 2.711 376 V HA 0.679 4.799 4.120 0.000 0.000 0.304 376 V C 0.579 176.675 176.094 0.003 0.000 1.097 376 V CA -0.091 62.213 62.300 0.006 0.000 0.906 376 V CB 1.373 33.200 31.823 0.006 0.000 1.015 376 V HN 2.088 nan 8.190 nan 0.000 0.427 377 A N 4.526 127.347 122.820 0.002 0.000 2.366 377 A HA 0.713 5.033 4.320 0.000 0.000 0.272 377 A C -0.387 177.198 177.584 0.001 0.000 1.135 377 A CA -0.245 51.792 52.037 0.001 0.000 0.804 377 A CB 0.682 19.682 19.000 0.001 0.000 1.064 377 A HN 0.797 nan 8.150 nan 0.000 0.499 378 V N 4.979 124.894 119.914 0.001 0.000 2.334 378 V HA 0.254 4.374 4.120 0.000 0.000 0.281 378 V C -0.058 176.036 176.094 0.001 0.000 1.016 378 V CA -0.124 62.176 62.300 0.000 0.000 0.832 378 V CB 0.956 32.778 31.823 -0.001 0.000 0.999 378 V HN 0.735 nan 8.190 nan 0.000 0.439 379 I N 5.474 126.045 120.570 0.002 0.000 2.312 379 I HA 0.318 4.488 4.170 0.000 0.000 0.291 379 I C 0.374 176.492 176.117 0.001 0.000 1.031 379 I CA -0.192 61.109 61.300 0.002 0.000 1.293 379 I CB 0.750 38.752 38.000 0.004 0.000 1.403 379 I HN 0.478 nan 8.210 nan 0.000 0.484 380 K N 6.051 126.451 120.400 0.000 0.000 2.263 380 K HA 0.431 4.751 4.320 0.000 0.000 0.272 380 K C -0.882 175.718 176.600 -0.000 0.000 1.033 380 K CA -0.651 55.635 56.287 -0.001 0.000 0.884 380 K CB 1.991 34.490 32.500 -0.002 0.000 1.107 380 K HN 0.318 nan 8.250 nan 0.000 0.460 381 V N 3.041 122.955 119.914 0.000 0.000 2.408 381 V HA 0.175 4.295 4.120 0.000 0.000 0.267 381 V C 0.839 176.932 176.094 -0.001 0.000 1.047 381 V CA -0.590 61.710 62.300 0.000 0.000 0.937 381 V CB 0.892 32.715 31.823 0.001 0.000 0.999 381 V HN 0.885 nan 8.190 nan 0.000 0.472 382 G N 3.468 112.267 108.800 -0.001 0.000 2.448 382 G HA2 0.736 4.696 3.960 0.000 0.000 0.285 382 G HA3 0.736 4.696 3.960 0.000 0.000 0.285 382 G C -0.298 174.601 174.900 -0.001 0.000 1.176 382 G CA 0.342 45.441 45.100 -0.001 0.000 0.852 382 G HN 1.239 nan 8.290 nan 0.000 0.530 383 A N -0.355 122.464 122.820 -0.002 0.000 2.540 383 A HA 0.765 5.085 4.320 0.000 0.000 0.291 383 A C 0.663 178.246 177.584 -0.002 0.000 1.083 383 A CA 0.378 52.414 52.037 -0.002 0.000 0.650 383 A CB 0.379 19.378 19.000 -0.002 0.000 1.292 383 A HN 1.776 nan 8.150 nan 0.000 0.435 384 A N -0.578 122.240 122.820 -0.002 0.000 1.984 384 A HA 0.475 4.795 4.320 0.000 0.000 0.214 384 A C 1.177 178.759 177.584 -0.002 0.000 1.173 384 A CA 2.192 54.228 52.037 -0.002 0.000 0.673 384 A CB -0.439 18.560 19.000 -0.002 0.000 0.830 384 A HN 2.073 nan 8.150 nan 0.000 0.453 385 T N -4.447 110.106 114.554 -0.002 0.000 2.901 385 T HA 0.471 4.821 4.350 0.000 0.000 0.293 385 T C 0.462 175.160 174.700 -0.002 0.000 1.084 385 T CA 0.039 62.138 62.100 -0.002 0.000 1.008 385 T CB 1.881 70.747 68.868 -0.002 0.000 1.170 385 T HN 0.214 nan 8.240 nan 0.000 0.509 386 E N 0.110 120.309 120.200 -0.003 0.000 2.097 386 E HA -0.175 4.175 4.350 0.000 0.000 0.196 386 E C 1.890 178.488 176.600 -0.003 0.000 1.000 386 E CA 1.798 58.196 56.400 -0.003 0.000 0.804 386 E CB -0.279 29.419 29.700 -0.003 0.000 0.740 386 E HN 0.551 nan 8.360 nan 0.000 0.454 387 V N 0.842 120.755 119.914 -0.003 0.000 2.295 387 V HA -0.252 3.869 4.120 0.000 0.000 0.246 387 V C 2.145 178.237 176.094 -0.003 0.000 1.049 387 V CA 2.248 64.547 62.300 -0.003 0.000 1.024 387 V CB -0.611 31.210 31.823 -0.003 0.000 0.648 387 V HN 0.265 nan 8.190 nan 0.000 0.447 388 E N -0.732 119.466 120.200 -0.003 0.000 2.204 388 E HA -0.166 4.184 4.350 0.000 0.000 0.194 388 E C 2.154 178.752 176.600 -0.002 0.000 0.989 388 E CA 1.037 57.435 56.400 -0.003 0.000 0.824 388 E CB -0.113 29.586 29.700 -0.002 0.000 0.756 388 E HN 0.467 nan 8.360 nan 0.000 0.477 389 M N 0.572 120.171 119.600 -0.002 0.000 2.160 389 M HA -0.119 4.361 4.480 0.000 0.000 0.264 389 M C 1.549 177.848 176.300 -0.002 0.000 1.073 389 M CA 1.227 56.526 55.300 -0.002 0.000 1.142 389 M CB 0.053 32.651 32.600 -0.002 0.000 1.358 389 M HN -0.120 nan 8.290 nan 0.000 0.422 390 K N 0.527 120.926 120.400 -0.003 0.000 2.152 390 K HA -0.193 4.127 4.320 0.000 0.000 0.206 390 K C 1.788 178.386 176.600 -0.003 0.000 1.048 390 K CA 1.346 57.631 56.287 -0.003 0.000 0.933 390 K CB -0.650 31.848 32.500 -0.003 0.000 0.721 390 K HN 0.572 nan 8.250 nan 0.000 0.447 391 E N 1.137 121.335 120.200 -0.003 0.000 2.028 391 E HA -0.151 4.199 4.350 0.000 0.000 0.190 391 E C 2.086 178.684 176.600 -0.003 0.000 0.984 391 E CA 0.935 57.333 56.400 -0.004 0.000 0.800 391 E CB 0.123 29.821 29.700 -0.004 0.000 0.758 391 E HN 0.174 nan 8.360 nan 0.000 0.448 392 K N 1.046 121.445 120.400 -0.002 0.000 2.097 392 K HA -0.182 4.139 4.320 0.000 0.000 0.205 392 K C 2.283 178.883 176.600 0.000 0.000 1.050 392 K CA 1.215 57.502 56.287 -0.001 0.000 0.938 392 K CB -0.052 32.447 32.500 -0.001 0.000 0.718 392 K HN -0.064 nan 8.250 nan 0.000 0.442 393 K N 0.329 120.729 120.400 -0.000 0.000 2.044 393 K HA -0.188 4.132 4.320 0.000 0.000 0.210 393 K C 1.942 178.543 176.600 0.001 0.000 1.049 393 K CA 1.514 57.802 56.287 0.001 0.000 0.927 393 K CB -0.219 32.282 32.500 0.000 0.000 0.713 393 K HN 0.218 nan 8.250 nan 0.000 0.443 394 A N 1.260 124.079 122.820 -0.001 0.000 1.933 394 A HA -0.154 4.166 4.320 0.000 0.000 0.218 394 A C 2.132 179.715 177.584 -0.002 0.000 1.175 394 A CA 1.389 53.424 52.037 -0.004 0.000 0.628 394 A CB -0.454 18.542 19.000 -0.007 0.000 0.814 394 A HN 0.331 nan 8.150 nan 0.000 0.444 395 R N -0.773 119.726 120.500 -0.001 0.000 2.092 395 R HA -0.065 4.275 4.340 0.000 0.000 0.231 395 R C 2.055 178.360 176.300 0.007 0.000 1.119 395 R CA 1.428 57.529 56.100 0.001 0.000 0.970 395 R CB -0.380 29.920 30.300 0.000 0.000 0.864 395 R HN 0.405 nan 8.270 nan 0.000 0.440 396 V N 0.940 120.859 119.914 0.008 0.000 2.358 396 V HA -0.232 3.888 4.120 0.000 0.000 0.246 396 V C 1.923 178.030 176.094 0.022 0.000 1.047 396 V CA 1.787 64.095 62.300 0.013 0.000 1.035 396 V CB -0.405 31.424 31.823 0.010 0.000 0.658 396 V HN 0.352 nan 8.190 nan 0.000 0.452 397 E N -0.077 120.135 120.200 0.020 0.000 2.070 397 E HA -0.261 4.089 4.350 0.000 0.000 0.197 397 E C 2.043 178.672 176.600 0.048 0.000 1.004 397 E CA 1.716 58.135 56.400 0.031 0.000 0.805 397 E CB -0.171 29.539 29.700 0.017 0.000 0.744 397 E HN 0.590 nan 8.360 nan 0.000 0.451 398 D N -0.187 120.228 120.400 0.024 0.000 2.117 398 D HA -0.107 4.534 4.640 0.000 0.000 0.198 398 D C 1.899 178.237 176.300 0.063 0.000 0.982 398 D CA 1.204 55.218 54.000 0.023 0.000 0.828 398 D CB -0.194 40.603 40.800 -0.006 0.000 0.967 398 D HN 0.166 nan 8.370 nan 0.000 0.464 399 A N 0.991 123.837 122.820 0.044 0.000 1.902 399 A HA -0.156 4.164 4.320 0.000 0.000 0.217 399 A C 2.197 179.813 177.584 0.054 0.000 1.181 399 A CA 1.026 53.088 52.037 0.042 0.000 0.623 399 A CB -0.714 18.300 19.000 0.024 0.000 0.818 399 A HN 0.245 nan 8.150 nan 0.000 0.443 400 L N -0.858 120.399 121.223 0.057 0.000 2.017 400 L HA -0.200 4.141 4.340 0.000 0.000 0.208 400 L C 2.414 179.324 176.870 0.066 0.000 1.073 400 L CA 2.672 57.541 54.840 0.049 0.000 0.745 400 L CB -0.765 41.319 42.059 0.042 0.000 0.894 400 L HN 0.617 nan 8.230 nan 0.000 0.432 401 H N -0.270 118.800 119.070 0.000 0.000 2.353 401 H HA -0.118 4.438 4.556 0.000 0.000 0.300 401 H C 1.966 177.296 175.328 0.003 0.000 1.090 401 H CA 1.655 57.703 56.048 0.001 0.000 1.327 401 H CB 0.112 29.874 29.762 0.000 0.000 1.383 401 H HN 0.491 nan 8.280 nan 0.000 0.508 402 A N -0.092 122.841 122.820 0.189 0.000 1.902 402 A HA -0.147 4.173 4.320 0.000 0.000 0.217 402 A C 2.663 180.264 177.584 0.028 0.000 1.181 402 A CA 2.091 54.191 52.037 0.105 0.000 0.623 402 A CB -0.965 18.086 19.000 0.086 0.000 0.818 402 A HN 0.512 nan 8.150 nan 0.000 0.443 403 T N -0.752 113.813 114.554 0.018 0.000 2.821 403 T HA -0.106 4.244 4.350 0.000 0.000 0.267 403 T C 2.163 176.851 174.700 -0.021 0.000 1.046 403 T CA 1.283 63.384 62.100 0.001 0.000 1.139 403 T CB -0.229 68.642 68.868 0.005 0.000 0.871 403 T HN 0.308 nan 8.240 nan 0.000 0.454 404 R N 1.753 122.225 120.500 -0.048 0.000 2.073 404 R HA 0.091 4.431 4.340 0.000 0.000 0.234 404 R C 2.510 178.763 176.300 -0.078 0.000 1.134 404 R CA 1.825 57.880 56.100 -0.075 0.000 0.952 404 R CB -1.187 29.035 30.300 -0.129 0.000 0.850 404 R HN 0.414 nan 8.270 nan 0.000 0.433 405 A N 0.226 122.990 122.820 -0.094 0.000 1.933 405 A HA -0.062 4.259 4.320 0.000 0.000 0.218 405 A C 2.349 179.918 177.584 -0.024 0.000 1.175 405 A CA 1.917 53.917 52.037 -0.063 0.000 0.628 405 A CB -0.709 18.266 19.000 -0.042 0.000 0.814 405 A HN 0.420 nan 8.150 nan 0.000 0.444 406 A N -0.766 122.045 122.820 -0.014 0.000 1.930 406 A HA 0.035 4.355 4.320 0.000 0.000 0.217 406 A C 2.190 179.770 177.584 -0.006 0.000 1.175 406 A CA 1.638 53.673 52.037 -0.003 0.000 0.627 406 A CB -0.804 18.198 19.000 0.002 0.000 0.815 406 A HN 0.367 nan 8.150 nan 0.000 0.443 407 V N 0.184 120.091 119.914 -0.012 0.000 2.515 407 V HA -0.233 3.887 4.120 0.000 0.000 0.250 407 V C 2.349 178.436 176.094 -0.011 0.000 1.058 407 V CA 2.201 64.495 62.300 -0.011 0.000 1.064 407 V CB -0.691 31.123 31.823 -0.015 0.000 0.675 407 V HN 0.651 nan 8.190 nan 0.000 0.461 408 E N -0.323 119.868 120.200 -0.015 0.000 2.107 408 E HA -0.146 4.204 4.350 0.000 0.000 0.191 408 E C 1.571 178.168 176.600 -0.005 0.000 0.982 408 E CA 1.257 57.650 56.400 -0.011 0.000 0.809 408 E CB 0.062 29.752 29.700 -0.016 0.000 0.756 408 E HN 0.647 nan 8.360 nan 0.000 0.459 409 E N -1.017 119.181 120.200 -0.003 0.000 2.702 409 E HA 0.194 4.544 4.350 0.000 0.000 0.225 409 E C 0.331 176.933 176.600 0.003 0.000 0.942 409 E CA 0.141 56.542 56.400 0.001 0.000 1.210 409 E CB 1.663 31.364 29.700 0.002 0.000 1.143 409 E HN 0.216 nan 8.360 nan 0.000 0.544 410 G N 1.497 110.298 108.800 0.003 0.000 2.593 410 G HA2 -0.237 3.723 3.960 0.000 0.000 0.237 410 G HA3 -0.237 3.723 3.960 0.000 0.000 0.237 410 G C -0.287 174.618 174.900 0.008 0.000 1.312 410 G CA -0.333 44.770 45.100 0.005 0.000 0.896 410 G HN 0.558 nan 8.290 nan 0.000 0.574 411 V N -2.785 117.135 119.914 0.010 0.000 3.007 411 V HA 0.957 5.077 4.120 0.000 0.000 0.311 411 V C 0.465 176.568 176.094 0.015 0.000 1.120 411 V CA 0.121 62.428 62.300 0.013 0.000 0.980 411 V CB 1.221 33.052 31.823 0.013 0.000 1.033 411 V HN 2.430 nan 8.190 nan 0.000 0.429 412 V N -0.050 119.874 119.914 0.017 0.000 3.155 412 V HA 1.032 5.152 4.120 0.000 0.000 0.313 412 V C 0.627 176.733 176.094 0.020 0.000 1.162 412 V CA -0.666 61.646 62.300 0.019 0.000 1.048 412 V CB 1.337 33.172 31.823 0.020 0.000 1.092 412 V HN 2.127 nan 8.190 nan 0.000 0.447 413 A N 0.692 123.526 122.820 0.023 0.000 2.540 413 A HA 0.600 4.921 4.320 0.000 0.000 0.239 413 A C 0.878 178.474 177.584 0.020 0.000 1.061 413 A CA 0.680 52.730 52.037 0.023 0.000 0.758 413 A CB -0.596 18.423 19.000 0.032 0.000 0.991 413 A HN 1.932 nan 8.150 nan 0.000 0.502 414 G N 0.409 109.217 108.800 0.013 0.000 2.509 414 G HA2 0.523 4.483 3.960 0.000 0.000 0.269 414 G HA3 0.523 4.483 3.960 0.000 0.000 0.269 414 G C 1.124 176.031 174.900 0.012 0.000 1.416 414 G CA -0.043 45.063 45.100 0.011 0.000 1.052 414 G HN 2.268 nan 8.290 nan 0.000 0.542 415 G N -1.928 106.878 108.800 0.010 0.000 2.258 415 G HA2 0.199 4.159 3.960 0.000 0.000 0.274 415 G HA3 0.199 4.159 3.960 0.000 0.000 0.274 415 G C 1.531 176.448 174.900 0.029 0.000 1.021 415 G CA 1.208 46.318 45.100 0.018 0.000 0.798 415 G HN 2.444 nan 8.290 nan 0.000 0.507 416 G N -2.309 106.506 108.800 0.025 0.000 2.186 416 G HA2 -0.164 3.796 3.960 0.000 0.000 0.266 416 G HA3 -0.164 3.796 3.960 0.000 0.000 0.266 416 G C 1.952 176.871 174.900 0.032 0.000 0.982 416 G CA 2.034 47.151 45.100 0.027 0.000 0.670 416 G HN 2.206 nan 8.290 nan 0.000 0.533 417 V N -0.659 119.276 119.914 0.034 0.000 2.427 417 V HA 0.238 4.359 4.120 0.000 0.000 0.248 417 V C 2.825 178.944 176.094 0.041 0.000 1.051 417 V CA 2.368 64.694 62.300 0.042 0.000 1.048 417 V CB -0.671 31.181 31.823 0.048 0.000 0.666 417 V HN 1.382 nan 8.190 nan 0.000 0.456 418 A N 0.666 123.506 122.820 0.034 0.000 1.865 418 A HA -0.126 4.194 4.320 0.000 0.000 0.217 418 A C 2.233 179.834 177.584 0.028 0.000 1.191 418 A CA 2.318 54.373 52.037 0.031 0.000 0.623 418 A CB -0.851 18.165 19.000 0.026 0.000 0.826 418 A HN 0.620 nan 8.150 nan 0.000 0.444 419 L N -0.845 120.393 121.223 0.026 0.000 2.127 419 L HA -0.180 4.160 4.340 0.000 0.000 0.211 419 L C 2.475 179.360 176.870 0.025 0.000 1.089 419 L CA 1.133 55.986 54.840 0.023 0.000 0.757 419 L CB -0.464 41.607 42.059 0.021 0.000 0.899 419 L HN 0.392 nan 8.230 nan 0.000 0.434 420 I N -0.892 119.697 120.570 0.031 0.000 2.315 420 I HA -0.232 3.938 4.170 0.000 0.000 0.248 420 I C 2.697 178.836 176.117 0.037 0.000 1.117 420 I CA 0.788 62.108 61.300 0.035 0.000 1.404 420 I CB -0.116 37.910 38.000 0.043 0.000 1.071 420 I HN 0.224 nan 8.210 nan 0.000 0.419 421 R N 0.067 120.591 120.500 0.040 0.000 2.073 421 R HA -0.030 4.310 4.340 0.000 0.000 0.229 421 R C 2.252 178.569 176.300 0.029 0.000 1.120 421 R CA 0.943 57.066 56.100 0.039 0.000 0.967 421 R CB -1.000 29.326 30.300 0.043 0.000 0.862 421 R HN 0.215 nan 8.270 nan 0.000 0.436 422 V N 1.623 121.551 119.914 0.024 0.000 2.282 422 V HA -0.285 3.835 4.120 0.000 0.000 0.249 422 V C 2.547 178.650 176.094 0.016 0.000 1.057 422 V CA 2.066 64.377 62.300 0.018 0.000 1.032 422 V CB -0.989 30.843 31.823 0.015 0.000 0.645 422 V HN 0.324 nan 8.190 nan 0.000 0.447 423 A N 0.625 123.456 122.820 0.018 0.000 1.908 423 A HA -0.248 4.072 4.320 0.000 0.000 0.218 423 A C 2.544 180.137 177.584 0.015 0.000 1.181 423 A CA 2.589 54.636 52.037 0.015 0.000 0.627 423 A CB -0.796 18.214 19.000 0.017 0.000 0.818 423 A HN 0.722 nan 8.150 nan 0.000 0.445 424 S N -0.621 115.090 115.700 0.019 0.000 2.428 424 S HA -0.057 4.413 4.470 0.000 0.000 0.230 424 S C 1.701 176.309 174.600 0.014 0.000 1.014 424 S CA 1.227 59.437 58.200 0.018 0.000 0.957 424 S CB -0.290 62.923 63.200 0.023 0.000 0.784 424 S HN 0.573 nan 8.310 nan 0.000 0.499 425 K N 0.675 121.084 120.400 0.014 0.000 2.365 425 K HA 0.217 4.537 4.320 0.000 0.000 0.199 425 K C 1.020 177.625 176.600 0.009 0.000 1.045 425 K CA 0.642 56.936 56.287 0.011 0.000 0.962 425 K CB -0.188 32.319 32.500 0.012 0.000 0.759 425 K HN 0.439 nan 8.250 nan 0.000 0.469 426 L N -0.263 120.965 121.223 0.008 0.000 2.700 426 L HA 0.204 4.545 4.340 0.000 0.000 0.234 426 L C 1.803 178.677 176.870 0.006 0.000 1.156 426 L CA -0.165 54.678 54.840 0.006 0.000 0.946 426 L CB -0.054 42.008 42.059 0.006 0.000 1.216 426 L HN 0.059 nan 8.230 nan 0.000 0.493 427 A N 0.309 123.133 122.820 0.006 0.000 2.032 427 A HA -0.220 4.101 4.320 0.000 0.000 0.221 427 A C 1.653 179.239 177.584 0.004 0.000 1.165 427 A CA 1.881 53.921 52.037 0.006 0.000 0.645 427 A CB -0.211 18.792 19.000 0.006 0.000 0.807 427 A HN 0.358 nan 8.150 nan 0.000 0.453 428 D N -1.338 119.065 120.400 0.004 0.000 2.360 428 D HA 0.140 4.780 4.640 0.000 0.000 0.210 428 D C 0.302 176.603 176.300 0.002 0.000 1.047 428 D CA -0.239 53.762 54.000 0.003 0.000 0.854 428 D CB -0.137 40.664 40.800 0.002 0.000 0.936 428 D HN 0.341 nan 8.370 nan 0.000 0.514 429 L N 2.035 123.260 121.223 0.003 0.000 2.559 429 L HA 0.015 4.355 4.340 0.000 0.000 0.274 429 L C 0.082 176.953 176.870 0.002 0.000 1.205 429 L CA 0.717 55.558 54.840 0.002 0.000 0.907 429 L CB 0.074 42.134 42.059 0.002 0.000 1.153 429 L HN -0.240 nan 8.230 nan 0.000 0.490 430 R N 3.217 123.718 120.500 0.001 0.000 2.837 430 R HA 0.715 5.055 4.340 0.000 0.000 0.271 430 R C -0.037 176.264 176.300 0.001 0.000 0.993 430 R CA -0.256 55.845 56.100 0.001 0.000 0.931 430 R CB 1.613 31.913 30.300 0.001 0.000 1.206 430 R HN 0.804 nan 8.270 nan 0.000 0.474 431 G N -0.184 108.616 108.800 0.001 0.000 3.008 431 G HA2 0.203 4.163 3.960 0.000 0.000 0.181 431 G HA3 0.203 4.163 3.960 0.000 0.000 0.181 431 G C -0.006 174.895 174.900 0.001 0.000 1.309 431 G CA -0.207 44.894 45.100 0.001 0.000 1.009 431 G HN 0.419 nan 8.290 nan 0.000 0.584 432 Q N -0.344 119.457 119.800 0.001 0.000 2.398 432 Q HA 0.154 4.494 4.340 0.000 0.000 0.204 432 Q C -0.039 175.962 176.000 0.001 0.000 0.932 432 Q CA 0.671 56.474 55.803 0.001 0.000 0.916 432 Q CB 0.146 28.885 28.738 0.001 0.000 1.024 432 Q HN 0.597 nan 8.270 nan 0.000 0.504 433 N N -3.078 115.623 118.700 0.001 0.000 3.116 433 N HA 0.165 4.905 4.740 0.000 0.000 0.244 433 N C 0.240 175.751 175.510 0.002 0.000 1.485 433 N CA 0.126 53.177 53.050 0.002 0.000 0.884 433 N CB 0.186 38.674 38.487 0.002 0.000 1.415 433 N HN -0.160 nan 8.380 nan 0.000 0.524 434 E N -0.056 120.145 120.200 0.002 0.000 2.085 434 E HA -0.228 4.123 4.350 0.000 0.000 0.194 434 E C 0.919 177.521 176.600 0.002 0.000 0.994 434 E CA 2.191 58.592 56.400 0.002 0.000 0.801 434 E CB -1.220 28.481 29.700 0.002 0.000 0.743 434 E HN 0.686 nan 8.360 nan 0.000 0.453 435 D N 0.119 120.520 120.400 0.003 0.000 2.123 435 D HA -0.149 4.492 4.640 0.000 0.000 0.196 435 D C 2.171 178.473 176.300 0.003 0.000 0.992 435 D CA 1.450 55.452 54.000 0.003 0.000 0.833 435 D CB -0.365 40.437 40.800 0.004 0.000 0.954 435 D HN 0.610 nan 8.370 nan 0.000 0.455 436 Q N 0.051 119.853 119.800 0.003 0.000 2.084 436 Q HA -0.101 4.239 4.340 0.000 0.000 0.202 436 Q C 1.830 177.832 176.000 0.003 0.000 0.978 436 Q CA 0.760 56.565 55.803 0.003 0.000 0.844 436 Q CB -0.027 28.712 28.738 0.002 0.000 0.898 436 Q HN 0.254 nan 8.270 nan 0.000 0.426 437 N N 0.101 118.803 118.700 0.002 0.000 2.149 437 N HA -0.134 4.606 4.740 0.000 0.000 0.188 437 N C 1.823 177.335 175.510 0.003 0.000 1.019 437 N CA 1.013 54.064 53.050 0.002 0.000 0.857 437 N CB -0.355 38.133 38.487 0.002 0.000 0.997 437 N HN 0.054 nan 8.380 nan 0.000 0.426 438 V N 0.831 120.747 119.914 0.003 0.000 2.358 438 V HA -0.135 3.986 4.120 0.000 0.000 0.246 438 V C 2.465 178.562 176.094 0.004 0.000 1.047 438 V CA 1.983 64.286 62.300 0.004 0.000 1.035 438 V CB -1.259 30.566 31.823 0.004 0.000 0.658 438 V HN 0.339 nan 8.190 nan 0.000 0.452 439 G N 0.068 108.870 108.800 0.004 0.000 2.469 439 G HA2 -0.269 3.691 3.960 0.000 0.000 0.219 439 G HA3 -0.269 3.691 3.960 0.000 0.000 0.219 439 G C 1.580 176.483 174.900 0.004 0.000 1.150 439 G CA 1.279 46.381 45.100 0.005 0.000 0.763 439 G HN 0.496 nan 8.290 nan 0.000 0.561 440 I N 0.326 120.898 120.570 0.003 0.000 2.226 440 I HA -0.145 4.025 4.170 0.000 0.000 0.245 440 I C 2.720 178.839 176.117 0.004 0.000 1.100 440 I CA 1.078 62.380 61.300 0.003 0.000 1.374 440 I CB -0.055 37.947 38.000 0.003 0.000 1.057 440 I HN -0.026 nan 8.210 nan 0.000 0.413 441 K N 0.486 120.888 120.400 0.004 0.000 2.057 441 K HA -0.070 4.251 4.320 0.000 0.000 0.207 441 K C 2.179 178.782 176.600 0.006 0.000 1.049 441 K CA 1.026 57.316 56.287 0.005 0.000 0.931 441 K CB -0.912 31.591 32.500 0.005 0.000 0.714 441 K HN 0.176 nan 8.250 nan 0.000 0.440 442 V N 1.859 121.777 119.914 0.006 0.000 2.278 442 V HA -0.321 3.799 4.120 0.000 0.000 0.251 442 V C 2.474 178.572 176.094 0.007 0.000 1.062 442 V CA 2.280 64.584 62.300 0.007 0.000 1.038 442 V CB -0.894 30.933 31.823 0.007 0.000 0.646 442 V HN 0.344 nan 8.190 nan 0.000 0.447 443 A N -0.496 122.328 122.820 0.007 0.000 1.902 443 A HA -0.135 4.185 4.320 0.000 0.000 0.217 443 A C 2.180 179.769 177.584 0.008 0.000 1.181 443 A CA 1.832 53.873 52.037 0.007 0.000 0.623 443 A CB -0.506 18.497 19.000 0.005 0.000 0.818 443 A HN 0.530 nan 8.150 nan 0.000 0.443 444 L N -1.398 119.829 121.223 0.007 0.000 2.046 444 L HA -0.156 4.184 4.340 0.000 0.000 0.208 444 L C 2.804 179.680 176.870 0.010 0.000 1.077 444 L CA 1.648 56.493 54.840 0.009 0.000 0.747 444 L CB -0.563 41.501 42.059 0.008 0.000 0.896 444 L HN 0.390 nan 8.230 nan 0.000 0.432 445 R N 0.332 120.837 120.500 0.009 0.000 2.073 445 R HA -0.154 4.186 4.340 0.000 0.000 0.234 445 R C 2.405 178.711 176.300 0.010 0.000 1.134 445 R CA 1.441 57.546 56.100 0.009 0.000 0.952 445 R CB -0.295 30.009 30.300 0.008 0.000 0.850 445 R HN 0.354 nan 8.270 nan 0.000 0.433 446 A N 0.446 123.272 122.820 0.010 0.000 2.024 446 A HA -0.189 4.131 4.320 0.000 0.000 0.220 446 A C 2.056 179.648 177.584 0.013 0.000 1.164 446 A CA 1.463 53.507 52.037 0.011 0.000 0.643 446 A CB -0.412 18.595 19.000 0.012 0.000 0.806 446 A HN 0.334 nan 8.150 nan 0.000 0.451 447 M N -0.747 118.860 119.600 0.013 0.000 2.460 447 M HA -0.115 4.365 4.480 0.000 0.000 0.263 447 M C 1.541 177.851 176.300 0.017 0.000 1.071 447 M CA 1.089 56.398 55.300 0.015 0.000 1.096 447 M CB -0.229 32.380 32.600 0.015 0.000 1.408 447 M HN 0.472 nan 8.290 nan 0.000 0.463 448 E N 0.235 120.444 120.200 0.015 0.000 2.358 448 E HA -0.050 4.300 4.350 0.000 0.000 0.195 448 E C 2.028 178.635 176.600 0.012 0.000 1.010 448 E CA 0.649 57.058 56.400 0.015 0.000 0.856 448 E CB -0.015 29.692 29.700 0.012 0.000 0.795 448 E HN 0.501 nan 8.360 nan 0.000 0.504 449 A N 2.226 125.053 122.820 0.012 0.000 1.902 449 A HA -0.090 4.230 4.320 0.000 0.000 0.217 449 A C -0.305 177.285 177.584 0.010 0.000 1.181 449 A CA 0.986 53.029 52.037 0.009 0.000 0.623 449 A CB -1.225 17.781 19.000 0.010 0.000 0.818 449 A HN 0.130 nan 8.150 nan 0.000 0.443 450 P HA -0.152 nan 4.420 nan 0.000 0.215 450 P C 1.785 179.094 177.300 0.014 0.000 1.157 450 P CA 0.866 63.975 63.100 0.015 0.000 0.868 450 P CB -0.127 31.584 31.700 0.019 0.000 0.788 451 L N -0.728 120.505 121.223 0.016 0.000 2.079 451 L HA -0.187 4.154 4.340 0.000 0.000 0.210 451 L C 2.401 179.271 176.870 -0.001 0.000 1.081 451 L CA 1.750 56.599 54.840 0.016 0.000 0.752 451 L CB -0.246 41.825 42.059 0.020 0.000 0.896 451 L HN -0.179 nan 8.230 nan 0.000 0.433 452 R N -0.932 119.565 120.500 -0.005 0.000 2.092 452 R HA -0.189 4.151 4.340 0.000 0.000 0.231 452 R C 2.290 178.582 176.300 -0.013 0.000 1.119 452 R CA 1.466 57.556 56.100 -0.016 0.000 0.970 452 R CB -0.232 30.062 30.300 -0.011 0.000 0.864 452 R HN 0.379 nan 8.270 nan 0.000 0.440 453 Q N 1.001 120.799 119.800 -0.002 0.000 2.123 453 Q HA -0.025 4.315 4.340 0.000 0.000 0.199 453 Q C 1.778 177.781 176.000 0.004 0.000 0.966 453 Q CA 1.291 57.094 55.803 0.000 0.000 0.845 453 Q CB -0.036 28.704 28.738 0.004 0.000 0.907 453 Q HN 0.297 nan 8.270 nan 0.000 0.439 454 I N -0.650 119.926 120.570 0.011 0.000 2.163 454 I HA -0.310 3.860 4.170 0.000 0.000 0.243 454 I C 2.009 178.144 176.117 0.030 0.000 1.085 454 I CA 1.127 62.441 61.300 0.024 0.000 1.347 454 I CB -0.326 37.696 38.000 0.036 0.000 1.044 454 I HN 0.080 nan 8.210 nan 0.000 0.408 455 V N 0.469 120.388 119.914 0.007 0.000 2.287 455 V HA -0.297 3.823 4.120 0.000 0.000 0.248 455 V C 2.385 178.467 176.094 -0.020 0.000 1.053 455 V CA 1.784 64.066 62.300 -0.030 0.000 1.027 455 V CB -0.602 31.133 31.823 -0.147 0.000 0.646 455 V HN 0.355 nan 8.190 nan 0.000 0.447 456 L N 0.790 122.002 121.223 -0.020 0.000 2.127 456 L HA -0.153 4.187 4.340 0.000 0.000 0.211 456 L C 2.064 178.933 176.870 -0.001 0.000 1.089 456 L CA 1.881 56.713 54.840 -0.012 0.000 0.757 456 L CB -0.873 41.180 42.059 -0.010 0.000 0.899 456 L HN 0.339 nan 8.230 nan 0.000 0.434 457 N N -1.669 117.034 118.700 0.005 0.000 2.396 457 N HA -0.106 4.634 4.740 0.000 0.000 0.180 457 N C 1.719 177.237 175.510 0.013 0.000 1.028 457 N CA 1.291 54.346 53.050 0.008 0.000 0.893 457 N CB -0.554 37.938 38.487 0.008 0.000 0.967 457 N HN 0.404 nan 8.380 nan 0.000 0.440 458 C N -0.858 118.457 119.300 0.025 0.000 2.481 458 C HA 0.238 4.698 4.460 0.000 0.000 0.275 458 C C 1.794 176.799 174.990 0.025 0.000 1.419 458 C CA 0.557 59.597 59.018 0.037 0.000 1.773 458 C CB -1.046 26.747 27.740 0.089 0.000 1.862 458 C HN 0.618 nan 8.230 nan 0.000 0.530 459 G N 0.475 109.283 108.800 0.013 0.000 2.157 459 G HA2 -0.160 3.800 3.960 0.000 0.000 0.248 459 G HA3 -0.160 3.800 3.960 0.000 0.000 0.248 459 G C -0.123 174.779 174.900 0.004 0.000 0.979 459 G CA 0.238 45.342 45.100 0.008 0.000 0.650 459 G HN 0.488 nan 8.290 nan 0.000 0.529 460 E N 0.356 120.553 120.200 -0.004 0.000 2.302 460 E HA 0.483 4.833 4.350 0.000 0.000 0.255 460 E C 0.174 176.744 176.600 -0.049 0.000 1.099 460 E CA -0.619 55.764 56.400 -0.028 0.000 0.929 460 E CB 0.523 30.190 29.700 -0.054 0.000 1.203 460 E HN 0.507 nan 8.360 nan 0.000 0.459 461 E N 1.417 121.579 120.200 -0.062 0.000 2.081 461 E HA 0.147 4.497 4.350 0.000 0.000 0.281 461 E C -1.741 174.814 176.600 -0.074 0.000 0.986 461 E CA -1.701 54.668 56.400 -0.051 0.000 0.796 461 E CB 1.129 30.811 29.700 -0.030 0.000 1.085 461 E HN 0.116 nan 8.360 nan 0.000 0.398 462 P HA -0.144 nan 4.420 nan 0.000 0.215 462 P C 1.093 178.363 177.300 -0.049 0.000 1.153 462 P CA 1.072 64.134 63.100 -0.064 0.000 0.853 462 P CB 0.348 32.025 31.700 -0.038 0.000 0.788 463 S N -1.059 114.623 115.700 -0.031 0.000 2.423 463 S HA -0.063 4.407 4.470 0.000 0.000 0.231 463 S C 1.939 176.531 174.600 -0.014 0.000 1.014 463 S CA 0.752 58.942 58.200 -0.018 0.000 0.965 463 S CB -0.936 62.258 63.200 -0.010 0.000 0.785 463 S HN -0.053 nan 8.310 nan 0.000 0.495 464 V N 1.207 121.108 119.914 -0.020 0.000 2.323 464 V HA -0.106 4.014 4.120 0.000 0.000 0.244 464 V C 2.282 178.381 176.094 0.009 0.000 1.041 464 V CA 1.367 63.665 62.300 -0.004 0.000 1.025 464 V CB -0.606 31.216 31.823 -0.002 0.000 0.656 464 V HN 0.327 nan 8.190 nan 0.000 0.451 465 V N 0.408 120.297 119.914 -0.042 0.000 2.261 465 V HA -0.253 3.867 4.120 0.000 0.000 0.246 465 V C 2.748 178.856 176.094 0.023 0.000 1.047 465 V CA 2.017 64.290 62.300 -0.046 0.000 1.015 465 V CB -1.333 30.252 31.823 -0.397 0.000 0.642 465 V HN 0.542 nan 8.190 nan 0.000 0.446 466 A N 0.501 123.312 122.820 -0.014 0.000 1.884 466 A HA -0.386 3.934 4.320 0.000 0.000 0.219 466 A C 2.070 179.677 177.584 0.038 0.000 1.197 466 A CA 2.789 54.837 52.037 0.017 0.000 0.637 466 A CB -1.116 17.886 19.000 0.004 0.000 0.827 466 A HN 0.630 nan 8.150 nan 0.000 0.450 467 N N -1.007 117.708 118.700 0.026 0.000 2.061 467 N HA -0.146 4.594 4.740 0.000 0.000 0.193 467 N C 1.744 177.277 175.510 0.039 0.000 1.030 467 N CA 2.425 55.491 53.050 0.026 0.000 0.856 467 N CB -0.376 38.119 38.487 0.013 0.000 1.023 467 N HN 0.480 nan 8.380 nan 0.000 0.424 468 T N -0.588 113.994 114.554 0.046 0.000 2.708 468 T HA -0.092 4.258 4.350 0.000 0.000 0.266 468 T C 1.969 176.758 174.700 0.148 0.000 1.037 468 T CA 1.335 63.451 62.100 0.026 0.000 1.146 468 T CB -0.488 68.323 68.868 -0.095 0.000 0.865 468 T HN 0.018 nan 8.240 nan 0.000 0.435 469 V N 1.622 121.660 119.914 0.206 0.000 2.343 469 V HA -0.171 3.949 4.120 0.000 0.000 0.247 469 V C 2.439 178.657 176.094 0.208 0.000 1.051 469 V CA 1.552 64.005 62.300 0.255 0.000 1.036 469 V CB -0.499 31.424 31.823 0.167 0.000 0.654 469 V HN 0.482 nan 8.190 nan 0.000 0.451 470 K N 0.231 120.704 120.400 0.121 0.000 2.209 470 K HA -0.092 4.228 4.320 0.000 0.000 0.204 470 K C 2.106 178.745 176.600 0.064 0.000 1.048 470 K CA 1.278 57.614 56.287 0.081 0.000 0.940 470 K CB -0.468 32.061 32.500 0.049 0.000 0.729 470 K HN 0.576 nan 8.250 nan 0.000 0.451 471 G N 0.965 109.800 108.800 0.057 0.000 2.534 471 G HA2 -0.047 3.914 3.960 0.000 0.000 0.217 471 G HA3 -0.047 3.914 3.960 0.000 0.000 0.217 471 G C 0.728 175.612 174.900 -0.027 0.000 1.128 471 G CA 0.521 45.625 45.100 0.006 0.000 0.784 471 G HN 0.348 nan 8.290 nan 0.000 0.542 472 G N -0.313 108.507 108.800 0.033 0.000 2.606 472 G HA2 0.540 4.500 3.960 0.000 0.000 0.262 472 G HA3 0.540 4.500 3.960 0.000 0.000 0.262 472 G C -0.901 174.014 174.900 0.024 0.000 1.394 472 G CA -0.052 44.988 45.100 -0.100 0.000 1.044 472 G HN 0.352 nan 8.290 nan 0.000 0.553 473 D N -3.655 116.766 120.400 0.035 0.000 2.677 473 D HA 0.556 5.196 4.640 0.000 0.000 0.298 473 D C 0.653 177.015 176.300 0.104 0.000 1.250 473 D CA 0.202 54.245 54.000 0.071 0.000 0.888 473 D CB 0.499 41.314 40.800 0.025 0.000 1.397 473 D HN 1.354 nan 8.370 nan 0.000 0.461 474 G N 0.358 109.206 108.800 0.080 0.000 2.591 474 G HA2 -0.394 3.566 3.960 0.000 0.000 0.298 474 G HA3 -0.394 3.566 3.960 0.000 0.000 0.298 474 G C 0.336 175.299 174.900 0.105 0.000 1.195 474 G CA 0.595 45.740 45.100 0.076 0.000 0.989 474 G HN 0.725 nan 8.290 nan 0.000 0.551 475 N N -0.141 118.625 118.700 0.111 0.000 2.383 475 N HA 0.242 4.982 4.740 0.000 0.000 0.192 475 N C 0.310 175.919 175.510 0.165 0.000 1.141 475 N CA -0.079 53.036 53.050 0.110 0.000 0.851 475 N CB 0.177 38.711 38.487 0.078 0.000 0.976 475 N HN 0.460 nan 8.380 nan 0.000 0.465 476 Y N 1.433 121.766 120.300 0.054 0.000 2.632 476 Y HA 0.314 4.864 4.550 0.000 0.000 0.329 476 Y C 0.799 176.770 175.900 0.118 0.000 1.174 476 Y CA 0.343 58.491 58.100 0.080 0.000 1.469 476 Y CB 0.039 38.538 38.460 0.066 0.000 1.242 476 Y HN 0.035 nan 8.280 nan 0.000 0.540 477 G N 3.878 112.484 108.800 -0.323 0.000 2.570 477 G HA2 0.231 4.191 3.960 0.000 0.000 0.310 477 G HA3 0.231 4.191 3.960 0.000 0.000 0.310 477 G C -2.435 172.365 174.900 -0.166 0.000 1.266 477 G CA -0.903 44.075 45.100 -0.204 0.000 0.825 477 G HN 0.501 nan 8.290 nan 0.000 0.483 478 Y N 1.619 121.784 120.300 -0.225 0.000 2.328 478 Y HA 0.616 5.166 4.550 0.000 0.000 0.337 478 Y C -0.230 175.515 175.900 -0.259 0.000 0.966 478 Y CA -1.396 56.479 58.100 -0.375 0.000 1.136 478 Y CB 1.610 39.838 38.460 -0.386 0.000 1.170 478 Y HN 0.438 nan 8.280 nan 0.000 0.470 479 N N 4.719 122.980 118.700 -0.732 0.000 2.437 479 N HA 0.209 4.949 4.740 0.000 0.000 0.243 479 N C 0.227 175.307 175.510 -0.716 0.000 1.041 479 N CA 0.503 53.246 53.050 -0.511 0.000 0.940 479 N CB 1.472 39.741 38.487 -0.364 0.000 1.133 479 N HN 0.886 nan 8.380 nan 0.000 0.506 480 A N 3.563 126.138 122.820 -0.408 0.000 2.119 480 A HA 0.098 4.418 4.320 0.000 0.000 0.216 480 A C 1.955 179.430 177.584 -0.182 0.000 1.152 480 A CA 1.217 53.104 52.037 -0.250 0.000 0.708 480 A CB -0.305 18.695 19.000 -0.001 0.000 0.805 480 A HN 0.706 nan 8.150 nan 0.000 0.460 481 A N -0.171 122.547 122.820 -0.170 0.000 1.929 481 A HA -0.034 4.286 4.320 0.000 0.000 0.216 481 A C 2.264 179.767 177.584 -0.134 0.000 1.176 481 A CA 2.194 54.160 52.037 -0.119 0.000 0.628 481 A CB -0.796 18.150 19.000 -0.090 0.000 0.816 481 A HN 0.675 nan 8.150 nan 0.000 0.444 482 T N -3.807 110.631 114.554 -0.193 0.000 3.022 482 T HA 0.249 4.599 4.350 0.000 0.000 0.250 482 T C 0.280 174.859 174.700 -0.202 0.000 1.060 482 T CA 0.589 62.593 62.100 -0.161 0.000 1.013 482 T CB -0.169 68.611 68.868 -0.147 0.000 0.982 482 T HN 0.558 nan 8.240 nan 0.000 0.508 483 E N 1.318 121.307 120.200 -0.351 0.000 2.476 483 E HA -0.135 4.215 4.350 0.000 0.000 0.251 483 E C -0.840 175.523 176.600 -0.395 0.000 1.130 483 E CA 0.443 56.586 56.400 -0.428 0.000 0.736 483 E CB -1.029 28.624 29.700 -0.079 0.000 1.298 483 E HN 0.629 nan 8.360 nan 0.000 0.400 484 E N -0.207 119.684 120.200 -0.515 0.000 2.256 484 E HA 0.333 4.684 4.350 0.000 0.000 0.267 484 E C -0.330 176.012 176.600 -0.430 0.000 0.892 484 E CA -0.767 55.463 56.400 -0.284 0.000 0.775 484 E CB 0.904 30.526 29.700 -0.130 0.000 1.207 484 E HN 0.057 nan 8.360 nan 0.000 0.420 485 Y N 0.262 120.530 120.300 -0.053 0.000 2.357 485 Y HA 0.466 5.017 4.550 0.000 0.000 0.340 485 Y C 1.384 177.226 175.900 -0.095 0.000 1.260 485 Y CA 0.970 58.998 58.100 -0.120 0.000 1.425 485 Y CB 0.918 39.350 38.460 -0.047 0.000 1.326 485 Y HN 0.677 nan 8.280 nan 0.000 0.580 486 G N 0.545 109.350 108.800 0.009 0.000 2.323 486 G HA2 -0.001 3.959 3.960 0.000 0.000 0.291 486 G HA3 -0.001 3.959 3.960 0.000 0.000 0.291 486 G C -1.953 172.989 174.900 0.070 0.000 1.278 486 G CA -1.143 44.011 45.100 0.091 0.000 0.860 486 G HN 0.551 nan 8.290 nan 0.000 0.504 487 N N 0.858 119.610 118.700 0.086 0.000 2.414 487 N HA 0.202 4.942 4.740 0.000 0.000 0.256 487 N C 1.503 177.031 175.510 0.031 0.000 1.029 487 N CA -0.618 52.484 53.050 0.087 0.000 0.948 487 N CB 1.077 39.615 38.487 0.085 0.000 1.102 487 N HN 0.334 nan 8.380 nan 0.000 0.496 488 M N 3.291 122.904 119.600 0.022 0.000 2.159 488 M HA -0.126 4.354 4.480 0.000 0.000 0.263 488 M C 1.523 177.826 176.300 0.006 0.000 1.063 488 M CA 0.953 56.253 55.300 -0.001 0.000 1.110 488 M CB -0.629 31.973 32.600 0.004 0.000 1.374 488 M HN 0.536 nan 8.290 nan 0.000 0.411 489 I N 0.619 121.200 120.570 0.019 0.000 2.202 489 I HA -0.229 3.941 4.170 0.000 0.000 0.242 489 I C 1.965 178.089 176.117 0.012 0.000 1.091 489 I CA 1.383 62.693 61.300 0.016 0.000 1.368 489 I CB -1.541 36.472 38.000 0.022 0.000 1.058 489 I HN 0.218 nan 8.210 nan 0.000 0.410 490 D N 0.177 120.588 120.400 0.017 0.000 2.178 490 D HA -0.107 4.533 4.640 0.000 0.000 0.202 490 D C 2.207 178.509 176.300 0.003 0.000 0.974 490 D CA 0.979 54.987 54.000 0.013 0.000 0.841 490 D CB -0.132 40.681 40.800 0.021 0.000 0.953 490 D HN 0.311 nan 8.370 nan 0.000 0.478 491 M N -0.623 118.975 119.600 -0.004 0.000 2.659 491 M HA 0.115 4.595 4.480 0.000 0.000 0.243 491 M C 0.910 177.198 176.300 -0.020 0.000 1.111 491 M CA 0.532 55.820 55.300 -0.019 0.000 1.070 491 M CB 0.386 32.963 32.600 -0.039 0.000 1.525 491 M HN 0.045 nan 8.290 nan 0.000 0.517 492 G N 2.190 110.984 108.800 -0.011 0.000 2.182 492 G HA2 -0.233 3.727 3.960 0.000 0.000 0.248 492 G HA3 -0.233 3.727 3.960 0.000 0.000 0.248 492 G C -0.145 174.747 174.900 -0.013 0.000 1.042 492 G CA -0.285 44.809 45.100 -0.010 0.000 0.775 492 G HN 0.532 nan 8.290 nan 0.000 0.501 493 I N 0.651 121.213 120.570 -0.013 0.000 2.464 493 I HA 0.501 4.671 4.170 0.000 0.000 0.277 493 I C 0.191 176.306 176.117 -0.004 0.000 1.040 493 I CA -0.626 60.666 61.300 -0.015 0.000 1.153 493 I CB 0.948 38.930 38.000 -0.030 0.000 1.274 493 I HN -0.026 nan 8.210 nan 0.000 0.469 494 L N 4.608 125.832 121.223 0.002 0.000 2.388 494 L HA 0.657 4.998 4.340 0.000 0.000 0.264 494 L C -1.208 175.670 176.870 0.013 0.000 0.998 494 L CA -0.882 53.963 54.840 0.009 0.000 0.817 494 L CB 2.548 44.613 42.059 0.010 0.000 1.338 494 L HN 0.350 nan 8.230 nan 0.000 0.414 495 D N 1.515 121.925 120.400 0.017 0.000 2.498 495 D HA 0.400 5.040 4.640 0.000 0.000 0.247 495 D C -2.584 173.729 176.300 0.022 0.000 1.070 495 D CA -1.473 52.540 54.000 0.022 0.000 0.842 495 D CB 2.235 43.049 40.800 0.023 0.000 1.361 495 D HN 0.109 nan 8.370 nan 0.000 0.484 496 P HA 0.058 nan 4.420 nan 0.000 0.264 496 P C 0.845 178.159 177.300 0.023 0.000 1.193 496 P CA 0.014 63.129 63.100 0.023 0.000 0.763 496 P CB 0.610 32.327 31.700 0.028 0.000 0.810 497 T N 2.534 117.099 114.554 0.018 0.000 2.737 497 T HA -0.214 4.137 4.350 0.000 0.000 0.269 497 T C 1.620 176.330 174.700 0.018 0.000 1.040 497 T CA 1.365 63.475 62.100 0.016 0.000 1.142 497 T CB -0.308 68.567 68.868 0.011 0.000 0.861 497 T HN 0.507 nan 8.240 nan 0.000 0.456 498 K N 0.791 121.202 120.400 0.018 0.000 2.063 498 K HA -0.117 4.204 4.320 0.000 0.000 0.208 498 K C 2.412 179.036 176.600 0.039 0.000 1.048 498 K CA 1.536 57.837 56.287 0.022 0.000 0.928 498 K CB -0.362 32.148 32.500 0.017 0.000 0.713 498 K HN 0.330 nan 8.250 nan 0.000 0.442 499 V N 0.149 120.090 119.914 0.045 0.000 2.453 499 V HA -0.154 3.966 4.120 0.000 0.000 0.247 499 V C 1.709 177.835 176.094 0.053 0.000 1.048 499 V CA 2.330 64.666 62.300 0.060 0.000 1.049 499 V CB -0.561 31.302 31.823 0.066 0.000 0.672 499 V HN 0.353 nan 8.190 nan 0.000 0.457 500 T N 0.699 115.276 114.554 0.039 0.000 2.652 500 T HA -0.218 4.133 4.350 0.000 0.000 0.267 500 T C 1.975 176.692 174.700 0.028 0.000 1.039 500 T CA 2.263 64.382 62.100 0.032 0.000 1.153 500 T CB -0.441 68.442 68.868 0.025 0.000 0.863 500 T HN 0.596 nan 8.240 nan 0.000 0.428 501 R N 0.835 121.346 120.500 0.019 0.000 2.080 501 R HA -0.112 4.228 4.340 0.000 0.000 0.236 501 R C 2.620 178.917 176.300 -0.004 0.000 1.137 501 R CA 1.875 57.976 56.100 0.001 0.000 0.943 501 R CB -0.445 29.851 30.300 -0.007 0.000 0.846 501 R HN 0.272 nan 8.270 nan 0.000 0.431 502 S N 0.588 116.308 115.700 0.033 0.000 2.356 502 S HA -0.150 4.321 4.470 0.000 0.000 0.223 502 S C 2.048 176.733 174.600 0.143 0.000 1.032 502 S CA 1.223 59.472 58.200 0.082 0.000 1.005 502 S CB -0.356 62.962 63.200 0.197 0.000 0.867 502 S HN 0.585 nan 8.310 nan 0.000 0.449 503 A N 1.522 124.414 122.820 0.121 0.000 1.873 503 A HA -0.137 4.183 4.320 0.000 0.000 0.218 503 A C 2.176 179.812 177.584 0.086 0.000 1.193 503 A CA 1.810 53.916 52.037 0.115 0.000 0.629 503 A CB -0.896 18.148 19.000 0.074 0.000 0.826 503 A HN 0.428 nan 8.150 nan 0.000 0.447 504 L N -0.425 120.822 121.223 0.040 0.000 2.046 504 L HA -0.191 4.149 4.340 0.000 0.000 0.208 504 L C 2.477 179.341 176.870 -0.010 0.000 1.077 504 L CA 2.388 57.238 54.840 0.017 0.000 0.747 504 L CB -0.615 41.446 42.059 0.004 0.000 0.896 504 L HN 0.517 nan 8.230 nan 0.000 0.432 505 Q N -1.932 117.826 119.800 -0.071 0.000 2.123 505 Q HA -0.181 4.159 4.340 0.000 0.000 0.199 505 Q C 2.117 178.008 176.000 -0.181 0.000 0.966 505 Q CA 1.741 57.443 55.803 -0.168 0.000 0.845 505 Q CB -0.213 28.348 28.738 -0.295 0.000 0.907 505 Q HN 0.538 nan 8.270 nan 0.000 0.439 506 Y N 0.122 120.426 120.300 0.006 0.000 2.242 506 Y HA -0.141 4.409 4.550 0.000 0.000 0.291 506 Y C 2.346 178.249 175.900 0.005 0.000 1.137 506 Y CA 0.922 59.025 58.100 0.006 0.000 1.181 506 Y CB -0.600 37.864 38.460 0.006 0.000 0.989 506 Y HN 0.124 nan 8.280 nan 0.000 0.527 507 A N 0.152 123.060 122.820 0.147 0.000 1.858 507 A HA -0.162 4.158 4.320 0.000 0.000 0.216 507 A C 2.464 180.083 177.584 0.058 0.000 1.190 507 A CA 2.107 54.196 52.037 0.087 0.000 0.617 507 A CB -1.281 17.756 19.000 0.063 0.000 0.827 507 A HN 0.387 nan 8.150 nan 0.000 0.443 508 A N -0.813 122.027 122.820 0.033 0.000 1.930 508 A HA -0.059 4.262 4.320 0.000 0.000 0.217 508 A C 2.483 180.079 177.584 0.019 0.000 1.175 508 A CA 2.142 54.188 52.037 0.015 0.000 0.627 508 A CB -0.892 18.105 19.000 -0.005 0.000 0.815 508 A HN 0.672 nan 8.150 nan 0.000 0.443 509 S N -0.524 115.191 115.700 0.024 0.000 2.356 509 S HA -0.124 4.347 4.470 0.000 0.000 0.223 509 S C 1.861 176.493 174.600 0.052 0.000 1.032 509 S CA 1.837 60.057 58.200 0.034 0.000 1.005 509 S CB -0.454 62.770 63.200 0.040 0.000 0.867 509 S HN 0.279 nan 8.310 nan 0.000 0.449 510 V N 2.006 121.962 119.914 0.071 0.000 2.591 510 V HA 0.069 4.189 4.120 0.000 0.000 0.249 510 V C 2.924 179.041 176.094 0.039 0.000 1.053 510 V CA 1.344 63.678 62.300 0.057 0.000 1.068 510 V CB -1.243 30.617 31.823 0.061 0.000 0.689 510 V HN 0.616 nan 8.190 nan 0.000 0.462 511 A N 0.818 123.660 122.820 0.037 0.000 1.902 511 A HA -0.104 4.216 4.320 0.000 0.000 0.217 511 A C 2.404 180.001 177.584 0.022 0.000 1.181 511 A CA 1.961 54.014 52.037 0.027 0.000 0.623 511 A CB -1.160 17.854 19.000 0.024 0.000 0.818 511 A HN 0.515 nan 8.150 nan 0.000 0.443 512 G N -0.309 108.504 108.800 0.021 0.000 2.422 512 G HA2 -0.127 3.833 3.960 0.000 0.000 0.218 512 G HA3 -0.127 3.833 3.960 0.000 0.000 0.218 512 G C 1.539 176.450 174.900 0.018 0.000 1.146 512 G CA 0.970 46.080 45.100 0.017 0.000 0.769 512 G HN 0.436 nan 8.290 nan 0.000 0.547 513 L N -0.102 121.134 121.223 0.022 0.000 2.046 513 L HA -0.064 4.276 4.340 0.000 0.000 0.208 513 L C 3.132 180.014 176.870 0.021 0.000 1.077 513 L CA 1.074 55.927 54.840 0.022 0.000 0.747 513 L CB -0.326 41.748 42.059 0.025 0.000 0.896 513 L HN 0.235 nan 8.230 nan 0.000 0.432 514 M N -0.662 118.951 119.600 0.022 0.000 2.132 514 M HA -0.185 4.295 4.480 0.000 0.000 0.263 514 M C 2.324 178.636 176.300 0.019 0.000 1.065 514 M CA 1.793 57.106 55.300 0.021 0.000 1.122 514 M CB -0.450 32.163 32.600 0.022 0.000 1.365 514 M HN 0.191 nan 8.290 nan 0.000 0.411 515 I N 0.396 120.977 120.570 0.018 0.000 2.454 515 I HA -0.214 3.956 4.170 0.000 0.000 0.254 515 I C 1.776 177.904 176.117 0.018 0.000 1.156 515 I CA 1.399 62.709 61.300 0.017 0.000 1.433 515 I CB -0.440 37.569 38.000 0.015 0.000 1.082 515 I HN 0.407 nan 8.210 nan 0.000 0.432 516 T N -3.622 110.943 114.554 0.018 0.000 3.176 516 T HA 0.159 4.509 4.350 0.000 0.000 0.263 516 T C 0.566 175.280 174.700 0.023 0.000 1.021 516 T CA -0.287 61.825 62.100 0.020 0.000 0.905 516 T CB -0.351 68.527 68.868 0.018 0.000 1.057 516 T HN -0.072 nan 8.240 nan 0.000 0.558 517 T N 2.482 117.049 114.554 0.022 0.000 2.817 517 T HA 0.287 4.638 4.350 0.000 0.000 0.293 517 T C 0.681 175.398 174.700 0.027 0.000 0.964 517 T CA -0.352 61.761 62.100 0.021 0.000 1.085 517 T CB 1.372 70.251 68.868 0.018 0.000 0.921 517 T HN 0.068 nan 8.240 nan 0.000 0.502 518 E N 0.753 120.974 120.200 0.036 0.000 2.413 518 E HA 0.180 4.530 4.350 0.000 0.000 0.203 518 E C 0.095 176.723 176.600 0.046 0.000 0.957 518 E CA 0.052 56.492 56.400 0.067 0.000 0.950 518 E CB 0.488 30.251 29.700 0.105 0.000 0.957 518 E HN 0.603 nan 8.360 nan 0.000 0.497 519 C N 0.329 119.608 119.300 -0.035 0.000 2.880 519 C HA 0.722 5.183 4.460 0.000 0.000 0.320 519 C C -1.311 173.589 174.990 -0.151 0.000 1.176 519 C CA -0.704 58.185 59.018 -0.215 0.000 1.390 519 C CB 0.316 27.882 27.740 -0.290 0.000 1.846 519 C HN 0.158 nan 8.230 nan 0.000 0.478 520 M N 4.998 124.506 119.600 -0.154 0.000 2.326 520 M HA 0.581 5.061 4.480 0.000 0.000 0.306 520 M C -1.113 175.242 176.300 0.093 0.000 1.054 520 M CA -0.557 54.766 55.300 0.039 0.000 0.922 520 M CB 2.168 34.913 32.600 0.242 0.000 1.632 520 M HN 0.431 nan 8.290 nan 0.000 0.436 521 V N 1.416 121.350 119.914 0.033 0.000 2.487 521 V HA 0.729 4.849 4.120 0.000 0.000 0.298 521 V C -0.304 175.736 176.094 -0.090 0.000 1.028 521 V CA -0.440 61.859 62.300 -0.001 0.000 0.860 521 V CB 1.828 33.632 31.823 -0.032 0.000 0.991 521 V HN 0.929 nan 8.190 nan 0.000 0.427 522 T N 1.923 116.375 114.554 -0.169 0.000 2.883 522 T HA 0.397 4.747 4.350 0.000 0.000 0.301 522 T C -1.159 173.434 174.700 -0.179 0.000 1.158 522 T CA -0.614 61.322 62.100 -0.273 0.000 1.007 522 T CB 1.701 70.209 68.868 -0.600 0.000 1.186 522 T HN 0.668 nan 8.240 nan 0.000 0.499 523 D N 2.243 122.557 120.400 -0.144 0.000 2.506 523 D HA 0.155 4.795 4.640 0.000 0.000 0.234 523 D C 0.179 176.425 176.300 -0.090 0.000 1.143 523 D CA 0.019 53.964 54.000 -0.092 0.000 0.871 523 D CB 0.254 41.008 40.800 -0.076 0.000 1.190 523 D HN 0.226 nan 8.370 nan 0.000 0.459 524 L N 3.976 125.175 121.223 -0.040 0.000 2.485 524 L HA 0.162 4.503 4.340 0.000 0.000 0.275 524 L C -1.874 174.983 176.870 -0.021 0.000 1.207 524 L CA -1.458 53.376 54.840 -0.011 0.000 0.855 524 L CB -0.222 41.841 42.059 0.007 0.000 1.114 524 L HN 0.283 nan 8.230 nan 0.000 0.485 525 P HA 0.200 nan 4.420 nan 0.000 0.267 525 P C -0.787 176.509 177.300 -0.006 0.000 1.328 525 P CA 0.187 63.279 63.100 -0.013 0.000 0.990 525 P CB 0.263 31.966 31.700 0.004 0.000 1.168 526 K N 0.000 120.393 120.400 -0.012 0.000 2.780 526 K HA 0.000 4.320 4.320 0.000 0.000 0.191 526 K CA 0.000 56.283 56.287 -0.006 0.000 0.838 526 K CB 0.000 32.499 32.500 -0.001 0.000 1.064 526 K HN 0.000 nan 8.250 nan 0.000 0.543