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_M 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 -0.006 0.000 1.274 2 A CA 0.000 52.032 52.037 -0.008 0.000 0.836 2 A CB 0.000 18.992 19.000 -0.014 0.000 0.831 3 A N 1.605 124.424 122.820 -0.001 0.000 2.531 3 A HA 0.536 4.856 4.320 0.000 0.000 0.236 3 A C 0.199 177.784 177.584 0.002 0.000 1.062 3 A CA 0.373 52.413 52.037 0.006 0.000 0.760 3 A CB -0.006 19.000 19.000 0.011 0.000 0.995 3 A HN 0.610 nan 8.150 nan 0.000 0.501 4 K N 1.269 121.676 120.400 0.012 0.000 2.208 4 K HA 0.401 4.721 4.320 0.000 0.000 0.247 4 K C -1.194 175.432 176.600 0.043 0.000 0.953 4 K CA -0.696 55.596 56.287 0.009 0.000 0.837 4 K CB 1.697 34.201 32.500 0.006 0.000 1.131 4 K HN 0.739 nan 8.250 nan 0.000 0.431 5 D N 1.136 121.570 120.400 0.058 0.000 2.193 5 D HA 0.316 4.956 4.640 0.000 0.000 0.244 5 D C -1.158 175.293 176.300 0.252 0.000 1.064 5 D CA -0.557 53.545 54.000 0.170 0.000 0.845 5 D CB 1.249 42.196 40.800 0.244 0.000 1.148 5 D HN 0.036 nan 8.370 nan 0.000 0.464 6 V N 4.492 124.524 119.914 0.198 0.000 2.448 6 V HA 0.439 4.559 4.120 0.000 0.000 0.295 6 V C 0.186 176.260 176.094 -0.033 0.000 1.025 6 V CA -0.739 61.610 62.300 0.081 0.000 0.859 6 V CB 1.622 33.460 31.823 0.024 0.000 0.988 6 V HN 0.397 nan 8.190 nan 0.000 0.431 7 K N 3.718 123.989 120.400 -0.215 0.000 2.328 7 K HA 0.781 5.101 4.320 0.000 0.000 0.246 7 K C -1.553 174.772 176.600 -0.458 0.000 0.955 7 K CA -0.537 55.554 56.287 -0.327 0.000 0.817 7 K CB 2.544 34.671 32.500 -0.622 0.000 1.208 7 K HN 0.444 nan 8.250 nan 0.000 0.432 8 F N -0.359 119.543 119.950 -0.080 0.000 2.611 8 F HA 0.412 4.939 4.527 0.000 0.000 0.324 8 F C 1.203 176.973 175.800 -0.049 0.000 1.061 8 F CA -0.032 57.944 58.000 -0.041 0.000 0.954 8 F CB 1.704 40.688 39.000 -0.026 0.000 1.301 8 F HN 0.808 nan 8.300 nan 0.000 0.482 9 G N 1.687 110.598 108.800 0.185 0.000 2.661 9 G HA2 -0.421 3.539 3.960 0.000 0.000 0.327 9 G HA3 -0.421 3.539 3.960 0.000 0.000 0.327 9 G C 1.221 176.143 174.900 0.037 0.000 1.320 9 G CA 0.874 46.030 45.100 0.093 0.000 0.997 9 G HN 0.721 nan 8.290 nan 0.000 0.543 10 N N 0.667 119.382 118.700 0.025 0.000 2.060 10 N HA -0.164 4.576 4.740 0.000 0.000 0.195 10 N C 1.832 177.330 175.510 -0.020 0.000 1.028 10 N CA 2.127 55.178 53.050 0.003 0.000 0.861 10 N CB -0.450 38.038 38.487 0.002 0.000 1.029 10 N HN 0.546 nan 8.380 nan 0.000 0.428 11 D N 0.476 120.859 120.400 -0.029 0.000 2.133 11 D HA -0.157 4.483 4.640 0.000 0.000 0.192 11 D C 1.758 177.975 176.300 -0.138 0.000 1.001 11 D CA 1.428 55.379 54.000 -0.081 0.000 0.844 11 D CB -0.385 40.360 40.800 -0.092 0.000 0.944 11 D HN 0.370 nan 8.370 nan 0.000 0.447 12 A N 0.315 123.062 122.820 -0.123 0.000 1.897 12 A HA 0.089 4.409 4.320 0.000 0.000 0.215 12 A C 2.384 179.934 177.584 -0.056 0.000 1.181 12 A CA 1.872 53.827 52.037 -0.137 0.000 0.620 12 A CB -0.964 17.977 19.000 -0.099 0.000 0.821 12 A HN 0.299 nan 8.150 nan 0.000 0.443 13 G N 0.023 108.805 108.800 -0.029 0.000 2.421 13 G HA2 -0.169 3.791 3.960 0.000 0.000 0.216 13 G HA3 -0.169 3.791 3.960 0.000 0.000 0.216 13 G C 1.676 176.571 174.900 -0.009 0.000 1.171 13 G CA 1.956 47.051 45.100 -0.008 0.000 0.775 13 G HN 1.058 nan 8.290 nan 0.000 0.543 14 V N -0.564 119.338 119.914 -0.020 0.000 2.490 14 V HA -0.097 4.023 4.120 0.000 0.000 0.250 14 V C 2.454 178.542 176.094 -0.009 0.000 1.061 14 V CA 2.343 64.634 62.300 -0.015 0.000 1.064 14 V CB -0.399 31.413 31.823 -0.018 0.000 0.670 14 V HN 0.162 nan 8.190 nan 0.000 0.461 15 K N -0.117 120.272 120.400 -0.019 0.000 2.031 15 K HA 0.034 4.354 4.320 0.000 0.000 0.205 15 K C 2.266 178.894 176.600 0.047 0.000 1.049 15 K CA 1.926 58.224 56.287 0.019 0.000 0.939 15 K CB -0.563 31.953 32.500 0.027 0.000 0.717 15 K HN 0.509 nan 8.250 nan 0.000 0.438 16 M N 0.611 120.237 119.600 0.043 0.000 2.082 16 M HA -0.213 4.267 4.480 0.000 0.000 0.258 16 M C 2.261 178.578 176.300 0.028 0.000 1.069 16 M CA 1.377 56.702 55.300 0.042 0.000 1.102 16 M CB -0.382 32.238 32.600 0.035 0.000 1.336 16 M HN 0.044 nan 8.290 nan 0.000 0.404 17 L N 0.316 121.550 121.223 0.019 0.000 2.083 17 L HA -0.191 4.149 4.340 0.000 0.000 0.209 17 L C 2.402 179.281 176.870 0.015 0.000 1.083 17 L CA 1.863 56.712 54.840 0.015 0.000 0.752 17 L CB -0.656 41.409 42.059 0.010 0.000 0.899 17 L HN 0.149 nan 8.230 nan 0.000 0.433 18 R N -0.023 120.487 120.500 0.017 0.000 2.075 18 R HA -0.025 4.315 4.340 0.000 0.000 0.232 18 R C 2.177 178.488 176.300 0.019 0.000 1.126 18 R CA 1.763 57.873 56.100 0.017 0.000 0.963 18 R CB -1.392 28.919 30.300 0.018 0.000 0.858 18 R HN 0.417 nan 8.270 nan 0.000 0.435 19 G N -0.018 108.798 108.800 0.026 0.000 2.402 19 G HA2 -0.202 3.758 3.960 0.000 0.000 0.216 19 G HA3 -0.202 3.758 3.960 0.000 0.000 0.216 19 G C 1.468 176.378 174.900 0.016 0.000 1.162 19 G CA 0.914 46.028 45.100 0.023 0.000 0.777 19 G HN 0.346 nan 8.290 nan 0.000 0.539 20 V N 0.607 120.531 119.914 0.017 0.000 2.515 20 V HA -0.132 3.988 4.120 0.000 0.000 0.250 20 V C 2.207 178.307 176.094 0.011 0.000 1.058 20 V CA 2.430 64.738 62.300 0.013 0.000 1.064 20 V CB -0.516 31.315 31.823 0.015 0.000 0.675 20 V HN 0.223 nan 8.190 nan 0.000 0.461 21 N N 0.536 119.242 118.700 0.011 0.000 2.188 21 N HA -0.068 4.672 4.740 0.000 0.000 0.184 21 N C 1.758 177.273 175.510 0.007 0.000 1.018 21 N CA 1.715 54.770 53.050 0.009 0.000 0.858 21 N CB -0.438 38.054 38.487 0.008 0.000 0.989 21 N HN 0.504 nan 8.380 nan 0.000 0.426 22 V N 1.299 121.217 119.914 0.007 0.000 2.358 22 V HA -0.147 3.973 4.120 0.000 0.000 0.246 22 V C 2.336 178.432 176.094 0.003 0.000 1.047 22 V CA 0.941 63.245 62.300 0.005 0.000 1.035 22 V CB -0.468 31.358 31.823 0.006 0.000 0.658 22 V HN 0.201 nan 8.190 nan 0.000 0.452 23 L N 0.740 121.966 121.223 0.004 0.000 1.976 23 L HA -0.079 4.261 4.340 0.000 0.000 0.209 23 L C 2.485 179.356 176.870 0.002 0.000 1.071 23 L CA 2.415 57.256 54.840 0.001 0.000 0.746 23 L CB -0.767 41.293 42.059 0.001 0.000 0.890 23 L HN 0.198 nan 8.230 nan 0.000 0.432 24 A N -0.546 122.276 122.820 0.004 0.000 1.877 24 A HA -0.244 4.076 4.320 0.000 0.000 0.216 24 A C 1.977 179.563 177.584 0.004 0.000 1.186 24 A CA 1.989 54.029 52.037 0.005 0.000 0.620 24 A CB -1.021 17.983 19.000 0.007 0.000 0.822 24 A HN 0.588 nan 8.150 nan 0.000 0.443 25 D N 0.081 120.483 120.400 0.003 0.000 2.149 25 D HA -0.076 4.564 4.640 0.000 0.000 0.198 25 D C 2.160 178.460 176.300 0.001 0.000 0.990 25 D CA 1.524 55.525 54.000 0.002 0.000 0.839 25 D CB -0.401 40.400 40.800 0.002 0.000 0.948 25 D HN 0.450 nan 8.370 nan 0.000 0.460 26 A N 0.304 123.124 122.820 0.000 0.000 1.898 26 A HA -0.096 4.224 4.320 0.000 0.000 0.216 26 A C 2.466 180.049 177.584 -0.002 0.000 1.181 26 A CA 0.973 53.009 52.037 -0.001 0.000 0.620 26 A CB -0.543 18.455 19.000 -0.003 0.000 0.819 26 A HN 0.158 nan 8.150 nan 0.000 0.442 27 V N 1.066 120.979 119.914 -0.001 0.000 2.591 27 V HA -0.195 3.925 4.120 0.000 0.000 0.249 27 V C 2.467 178.561 176.094 -0.000 0.000 1.053 27 V CA 2.107 64.406 62.300 -0.002 0.000 1.068 27 V CB -0.556 31.266 31.823 -0.002 0.000 0.689 27 V HN 0.845 nan 8.190 nan 0.000 0.462 28 K N 1.127 121.528 120.400 0.001 0.000 2.418 28 K HA -0.017 4.303 4.320 0.000 0.000 0.195 28 K C 1.755 178.356 176.600 0.002 0.000 1.035 28 K CA 1.367 57.656 56.287 0.003 0.000 1.003 28 K CB -0.179 32.324 32.500 0.004 0.000 0.793 28 K HN 0.454 nan 8.250 nan 0.000 0.494 29 V N -0.137 119.778 119.914 0.001 0.000 2.970 29 V HA -0.098 4.022 4.120 0.000 0.000 0.260 29 V C 1.981 178.075 176.094 0.000 0.000 1.100 29 V CA 1.582 63.882 62.300 0.000 0.000 1.122 29 V CB -0.932 30.891 31.823 -0.000 0.000 0.721 29 V HN 0.489 nan 8.190 nan 0.000 0.483 30 T N -1.941 112.612 114.554 -0.001 0.000 3.144 30 T HA 0.300 4.650 4.350 0.000 0.000 0.249 30 T C 0.431 175.131 174.700 -0.001 0.000 1.089 30 T CA -0.155 61.944 62.100 -0.002 0.000 0.989 30 T CB -0.221 68.645 68.868 -0.004 0.000 0.992 30 T HN 0.370 nan 8.240 nan 0.000 0.540 31 L N 2.610 123.835 121.223 0.002 0.000 2.360 31 L HA 0.583 4.923 4.340 0.000 0.000 0.276 31 L C 0.767 177.639 176.870 0.004 0.000 1.121 31 L CA 1.423 56.265 54.840 0.004 0.000 0.845 31 L CB -0.429 41.634 42.059 0.006 0.000 1.143 31 L HN 0.648 nan 8.230 nan 0.000 0.452 32 G N 4.670 113.471 108.800 0.002 0.000 2.760 32 G HA2 -0.184 3.776 3.960 0.000 0.000 0.246 32 G HA3 -0.184 3.776 3.960 0.000 0.000 0.246 32 G C -1.944 172.954 174.900 -0.004 0.000 1.359 32 G CA -0.286 44.815 45.100 0.001 0.000 0.861 32 G HN 0.586 nan 8.290 nan 0.000 0.541 33 P HA 0.055 nan 4.420 nan 0.000 0.223 33 P C 0.911 178.204 177.300 -0.011 0.000 1.151 33 P CA 1.212 64.302 63.100 -0.016 0.000 0.787 33 P CB 0.132 31.814 31.700 -0.029 0.000 0.788 34 K N 0.431 120.828 120.400 -0.004 0.000 2.681 34 K HA 0.279 4.599 4.320 0.000 0.000 0.211 34 K C 0.974 177.575 176.600 0.001 0.000 1.075 34 K CA -0.197 56.090 56.287 -0.001 0.000 1.141 34 K CB 0.238 32.742 32.500 0.007 0.000 0.896 34 K HN 0.046 nan 8.250 nan 0.000 0.470 35 G N 1.238 110.038 108.800 -0.001 0.000 2.554 35 G HA2 0.106 4.067 3.960 0.000 0.000 0.238 35 G HA3 0.106 4.067 3.960 0.000 0.000 0.238 35 G C 0.077 174.976 174.900 -0.002 0.000 1.259 35 G CA -0.386 44.714 45.100 -0.000 0.000 0.843 35 G HN 0.090 nan 8.290 nan 0.000 0.582 36 R N 0.421 120.920 120.500 -0.001 0.000 2.643 36 R HA 0.239 4.579 4.340 0.000 0.000 0.272 36 R C 0.079 176.378 176.300 -0.003 0.000 0.995 36 R CA -0.847 55.252 56.100 -0.002 0.000 1.032 36 R CB 0.790 31.090 30.300 -0.001 0.000 1.126 36 R HN 0.657 nan 8.270 nan 0.000 0.505 37 N N -0.730 117.968 118.700 -0.003 0.000 2.503 37 N HA 0.276 5.016 4.740 0.000 0.000 0.267 37 N C -0.821 174.687 175.510 -0.004 0.000 1.214 37 N CA -0.268 52.779 53.050 -0.004 0.000 0.959 37 N CB 0.948 39.433 38.487 -0.004 0.000 1.142 37 N HN 0.091 nan 8.380 nan 0.000 0.455 38 V N 1.612 121.524 119.914 -0.004 0.000 2.588 38 V HA 0.342 4.462 4.120 0.000 0.000 0.304 38 V C -0.472 175.619 176.094 -0.005 0.000 1.042 38 V CA -0.805 61.493 62.300 -0.005 0.000 0.877 38 V CB 1.866 33.686 31.823 -0.005 0.000 0.996 38 V HN 0.316 nan 8.190 nan 0.000 0.425 39 V N 6.293 126.204 119.914 -0.005 0.000 2.394 39 V HA 0.513 4.633 4.120 0.000 0.000 0.282 39 V C -0.298 175.792 176.094 -0.007 0.000 1.031 39 V CA -0.436 61.860 62.300 -0.006 0.000 0.881 39 V CB 1.503 33.323 31.823 -0.006 0.000 0.982 39 V HN 0.633 nan 8.190 nan 0.000 0.451 40 L N 3.764 124.983 121.223 -0.006 0.000 2.343 40 L HA 0.528 4.868 4.340 0.000 0.000 0.278 40 L C -0.336 176.529 176.870 -0.008 0.000 0.996 40 L CA -0.602 54.233 54.840 -0.007 0.000 0.831 40 L CB 1.770 43.825 42.059 -0.006 0.000 1.232 40 L HN 0.498 nan 8.230 nan 0.000 0.413 41 D N 3.373 123.765 120.400 -0.013 0.000 2.372 41 D HA 0.246 4.887 4.640 0.000 0.000 0.243 41 D C -0.524 175.765 176.300 -0.018 0.000 1.121 41 D CA 0.301 54.290 54.000 -0.020 0.000 0.898 41 D CB 1.056 41.839 40.800 -0.029 0.000 1.202 41 D HN 0.336 nan 8.370 nan 0.000 0.428 42 K N 0.399 120.787 120.400 -0.020 0.000 2.375 42 K HA 0.180 4.500 4.320 0.000 0.000 0.249 42 K C 0.811 177.381 176.600 -0.050 0.000 0.942 42 K CA -0.546 55.737 56.287 -0.007 0.000 0.806 42 K CB 1.776 34.290 32.500 0.024 0.000 1.227 42 K HN 0.391 nan 8.250 nan 0.000 0.430 43 S N 1.492 117.153 115.700 -0.066 0.000 2.474 43 S HA 0.016 4.486 4.470 0.000 0.000 0.235 43 S C 0.261 174.535 174.600 -0.543 0.000 0.997 43 S CA 0.616 58.651 58.200 -0.275 0.000 0.949 43 S CB -0.116 62.935 63.200 -0.248 0.000 0.766 43 S HN 0.390 nan 8.310 nan 0.000 0.517 44 F N 0.610 120.558 119.950 -0.004 0.000 2.578 44 F HA 0.653 5.180 4.527 0.000 0.000 0.311 44 F C 0.980 176.778 175.800 -0.004 0.000 1.094 44 F CA -0.073 57.924 58.000 -0.004 0.000 0.923 44 F CB 1.643 40.641 39.000 -0.004 0.000 1.230 44 F HN 0.337 nan 8.300 nan 0.000 0.450 45 G N 1.146 110.045 108.800 0.165 0.000 2.645 45 G HA2 0.129 4.089 3.960 0.000 0.000 0.246 45 G HA3 0.129 4.089 3.960 0.000 0.000 0.246 45 G C -0.350 174.579 174.900 0.049 0.000 1.322 45 G CA -0.577 44.579 45.100 0.094 0.000 0.898 45 G HN 1.291 nan 8.290 nan 0.000 0.573 46 A N 1.385 124.227 122.820 0.037 0.000 2.462 46 A HA 0.632 4.952 4.320 0.000 0.000 0.243 46 A C -0.869 176.725 177.584 0.016 0.000 1.076 46 A CA 0.241 52.290 52.037 0.020 0.000 0.773 46 A CB -0.263 18.746 19.000 0.016 0.000 1.010 46 A HN 0.841 nan 8.150 nan 0.000 0.493 47 P HA 0.186 nan 4.420 nan 0.000 0.271 47 P C -0.166 177.136 177.300 0.005 0.000 1.233 47 P CA -0.062 63.039 63.100 0.003 0.000 0.789 47 P CB 0.213 31.911 31.700 -0.004 0.000 0.951 48 T N 1.610 116.166 114.554 0.003 0.000 2.817 48 T HA 0.420 4.770 4.350 0.000 0.000 0.293 48 T C 0.388 175.087 174.700 -0.001 0.000 0.964 48 T CA -0.040 62.061 62.100 0.002 0.000 1.085 48 T CB -0.187 68.682 68.868 0.002 0.000 0.921 48 T HN 0.176 nan 8.240 nan 0.000 0.502 49 I N 2.878 123.447 120.570 -0.001 0.000 2.362 49 I HA 0.464 4.634 4.170 0.000 0.000 0.289 49 I C 0.429 176.543 176.117 -0.004 0.000 0.994 49 I CA -0.410 60.888 61.300 -0.003 0.000 1.158 49 I CB 1.809 39.808 38.000 -0.002 0.000 1.315 49 I HN 0.505 nan 8.210 nan 0.000 0.451 50 T N 4.432 118.983 114.554 -0.005 0.000 2.883 50 T HA 0.418 4.768 4.350 0.000 0.000 0.301 50 T C -0.159 174.537 174.700 -0.007 0.000 1.158 50 T CA -0.631 61.465 62.100 -0.006 0.000 1.007 50 T CB 1.557 70.421 68.868 -0.007 0.000 1.186 50 T HN 0.631 nan 8.240 nan 0.000 0.499 51 K N 1.767 122.162 120.400 -0.008 0.000 2.537 51 K HA 0.230 4.550 4.320 0.000 0.000 0.206 51 K C -0.788 175.807 176.600 -0.009 0.000 1.041 51 K CA -0.276 56.007 56.287 -0.007 0.000 1.090 51 K CB 0.461 32.956 32.500 -0.007 0.000 0.833 51 K HN 0.442 nan 8.250 nan 0.000 0.493 52 D N -0.210 120.184 120.400 -0.010 0.000 2.427 52 D HA 0.158 4.798 4.640 0.000 0.000 0.226 52 D C 1.266 177.559 176.300 -0.012 0.000 1.076 52 D CA -0.377 53.615 54.000 -0.013 0.000 0.849 52 D CB 1.304 42.094 40.800 -0.015 0.000 1.052 52 D HN 0.149 nan 8.370 nan 0.000 0.515 53 G N 2.438 111.232 108.800 -0.011 0.000 2.606 53 G HA2 -0.304 3.656 3.960 0.000 0.000 0.221 53 G HA3 -0.304 3.656 3.960 0.000 0.000 0.221 53 G C 1.418 176.310 174.900 -0.013 0.000 1.152 53 G CA 1.164 46.258 45.100 -0.010 0.000 0.765 53 G HN 0.486 nan 8.290 nan 0.000 0.595 54 V N 0.499 120.402 119.914 -0.017 0.000 2.548 54 V HA -0.110 4.010 4.120 0.000 0.000 0.249 54 V C 3.035 179.118 176.094 -0.019 0.000 1.055 54 V CA 2.018 64.306 62.300 -0.021 0.000 1.065 54 V CB -0.134 31.674 31.823 -0.026 0.000 0.681 54 V HN 0.377 nan 8.190 nan 0.000 0.462 55 S N 0.025 115.714 115.700 -0.017 0.000 2.382 55 S HA -0.148 4.322 4.470 0.000 0.000 0.228 55 S C 2.018 176.610 174.600 -0.013 0.000 1.027 55 S CA 1.420 59.611 58.200 -0.015 0.000 0.991 55 S CB -0.103 63.090 63.200 -0.013 0.000 0.823 55 S HN 0.402 nan 8.310 nan 0.000 0.469 56 V N 1.979 121.886 119.914 -0.011 0.000 2.307 56 V HA -0.163 3.957 4.120 0.000 0.000 0.245 56 V C 2.662 178.750 176.094 -0.011 0.000 1.045 56 V CA 1.671 63.965 62.300 -0.010 0.000 1.024 56 V CB -1.226 30.592 31.823 -0.008 0.000 0.651 56 V HN 0.531 nan 8.190 nan 0.000 0.449 57 A N -0.175 122.637 122.820 -0.012 0.000 1.933 57 A HA -0.226 4.094 4.320 0.000 0.000 0.218 57 A C 2.368 179.942 177.584 -0.016 0.000 1.175 57 A CA 1.685 53.714 52.037 -0.013 0.000 0.628 57 A CB -0.543 18.448 19.000 -0.015 0.000 0.814 57 A HN 0.471 nan 8.150 nan 0.000 0.444 58 R N -0.483 120.006 120.500 -0.017 0.000 2.159 58 R HA -0.105 4.235 4.340 0.000 0.000 0.237 58 R C 1.370 177.660 176.300 -0.016 0.000 1.131 58 R CA 1.293 57.382 56.100 -0.019 0.000 0.982 58 R CB -0.126 30.163 30.300 -0.019 0.000 0.868 58 R HN 0.517 nan 8.270 nan 0.000 0.453 59 E N 0.146 120.338 120.200 -0.013 0.000 2.442 59 E HA 0.026 4.376 4.350 0.000 0.000 0.195 59 E C 0.387 176.980 176.600 -0.012 0.000 1.030 59 E CA 0.198 56.591 56.400 -0.012 0.000 0.869 59 E CB 0.286 29.980 29.700 -0.010 0.000 0.857 59 E HN 0.142 nan 8.360 nan 0.000 0.505 60 I N 2.342 122.905 120.570 -0.012 0.000 2.436 60 I HA 0.117 4.287 4.170 0.000 0.000 0.289 60 I C 0.414 176.524 176.117 -0.012 0.000 1.083 60 I CA 0.228 61.522 61.300 -0.010 0.000 1.372 60 I CB -0.052 37.943 38.000 -0.008 0.000 1.408 60 I HN -0.027 nan 8.210 nan 0.000 0.516 61 E N 7.162 127.355 120.200 -0.012 0.000 2.331 61 E HA 0.614 4.964 4.350 0.000 0.000 0.275 61 E C -1.791 174.802 176.600 -0.011 0.000 0.895 61 E CA -0.644 55.748 56.400 -0.013 0.000 0.753 61 E CB 2.192 31.882 29.700 -0.016 0.000 1.216 61 E HN 0.445 nan 8.360 nan 0.000 0.434 62 L N 3.019 124.236 121.223 -0.010 0.000 2.319 62 L HA 0.422 4.762 4.340 0.000 0.000 0.267 62 L C 1.262 178.128 176.870 -0.007 0.000 1.011 62 L CA -0.622 54.215 54.840 -0.004 0.000 0.818 62 L CB 1.726 43.788 42.059 0.004 0.000 1.316 62 L HN 0.757 nan 8.230 nan 0.000 0.432 63 E N 0.387 120.586 120.200 -0.001 0.000 2.051 63 E HA -0.127 4.223 4.350 0.000 0.000 0.189 63 E C 0.382 176.984 176.600 0.003 0.000 0.979 63 E CA 0.246 56.645 56.400 -0.002 0.000 0.803 63 E CB 0.313 30.014 29.700 0.002 0.000 0.761 63 E HN 0.665 nan 8.360 nan 0.000 0.451 64 D N 1.005 121.418 120.400 0.022 0.000 2.434 64 D HA -0.072 4.568 4.640 0.000 0.000 0.252 64 D C 0.661 176.980 176.300 0.030 0.000 1.185 64 D CA 0.200 54.229 54.000 0.050 0.000 0.886 64 D CB 0.946 41.794 40.800 0.079 0.000 1.148 64 D HN 0.077 nan 8.370 nan 0.000 0.483 65 K N 3.563 123.952 120.400 -0.019 0.000 2.211 65 K HA -0.115 4.205 4.320 0.000 0.000 0.203 65 K C 1.841 178.324 176.600 -0.196 0.000 1.050 65 K CA 0.860 57.051 56.287 -0.159 0.000 0.945 65 K CB -0.072 32.246 32.500 -0.303 0.000 0.732 65 K HN 0.470 nan 8.250 nan 0.000 0.451 66 F N 1.944 121.882 119.950 -0.019 0.000 2.187 66 F HA -0.018 4.509 4.527 0.000 0.000 0.295 66 F C 2.339 178.129 175.800 -0.018 0.000 1.091 66 F CA 0.872 58.858 58.000 -0.023 0.000 1.308 66 F CB -0.300 38.685 39.000 -0.024 0.000 1.030 66 F HN 0.034 nan 8.300 nan 0.000 0.487 67 E N 0.155 120.460 120.200 0.175 0.000 2.085 67 E HA -0.271 4.079 4.350 0.000 0.000 0.194 67 E C 1.792 178.420 176.600 0.046 0.000 0.994 67 E CA 1.429 57.882 56.400 0.087 0.000 0.801 67 E CB -0.365 29.374 29.700 0.065 0.000 0.743 67 E HN 0.290 nan 8.360 nan 0.000 0.453 68 N N 0.595 119.309 118.700 0.023 0.000 2.104 68 N HA -0.161 4.579 4.740 0.000 0.000 0.190 68 N C 1.725 177.229 175.510 -0.011 0.000 1.024 68 N CA 1.333 54.380 53.050 -0.006 0.000 0.853 68 N CB -0.006 38.463 38.487 -0.030 0.000 1.008 68 N HN 0.087 nan 8.380 nan 0.000 0.424 69 M N -0.751 118.840 119.600 -0.015 0.000 2.086 69 M HA -0.049 4.431 4.480 0.000 0.000 0.261 69 M C 2.211 178.518 176.300 0.011 0.000 1.067 69 M CA 1.722 57.015 55.300 -0.013 0.000 1.116 69 M CB -0.662 31.927 32.600 -0.019 0.000 1.348 69 M HN 0.303 nan 8.290 nan 0.000 0.407 70 G N -0.020 108.800 108.800 0.033 0.000 2.469 70 G HA2 -0.205 3.756 3.960 0.000 0.000 0.219 70 G HA3 -0.205 3.756 3.960 0.000 0.000 0.219 70 G C 1.611 176.520 174.900 0.015 0.000 1.150 70 G CA 1.158 46.275 45.100 0.028 0.000 0.763 70 G HN 0.556 nan 8.290 nan 0.000 0.561 71 A N -0.032 122.794 122.820 0.011 0.000 1.873 71 A HA -0.042 4.278 4.320 0.000 0.000 0.215 71 A C 2.427 180.009 177.584 -0.003 0.000 1.186 71 A CA 1.943 53.983 52.037 0.004 0.000 0.616 71 A CB -0.343 18.657 19.000 0.001 0.000 0.823 71 A HN 0.313 nan 8.150 nan 0.000 0.442 72 Q N -0.484 119.311 119.800 -0.008 0.000 2.124 72 Q HA -0.103 4.237 4.340 0.000 0.000 0.202 72 Q C 2.126 178.119 176.000 -0.012 0.000 0.977 72 Q CA 1.492 57.286 55.803 -0.014 0.000 0.850 72 Q CB -0.581 28.145 28.738 -0.021 0.000 0.901 72 Q HN 0.773 nan 8.270 nan 0.000 0.429 73 M N -0.330 119.267 119.600 -0.005 0.000 2.067 73 M HA -0.129 4.351 4.480 0.000 0.000 0.260 73 M C 2.265 178.567 176.300 0.002 0.000 1.069 73 M CA 1.257 56.557 55.300 -0.000 0.000 1.117 73 M CB -0.498 32.107 32.600 0.008 0.000 1.334 73 M HN 0.079 nan 8.290 nan 0.000 0.407 74 V N 0.328 120.245 119.914 0.006 0.000 2.759 74 V HA -0.222 3.898 4.120 0.000 0.000 0.256 74 V C 1.970 178.063 176.094 -0.001 0.000 1.080 74 V CA 1.785 64.090 62.300 0.008 0.000 1.101 74 V CB -0.517 31.313 31.823 0.012 0.000 0.698 74 V HN 0.409 nan 8.190 nan 0.000 0.477 75 K N -0.407 119.988 120.400 -0.009 0.000 2.280 75 K HA -0.117 4.203 4.320 0.000 0.000 0.202 75 K C 1.987 178.567 176.600 -0.032 0.000 1.047 75 K CA 1.218 57.493 56.287 -0.019 0.000 0.942 75 K CB -0.001 32.486 32.500 -0.021 0.000 0.739 75 K HN 0.469 nan 8.250 nan 0.000 0.457 76 E N 0.040 120.221 120.200 -0.031 0.000 2.358 76 E HA -0.088 4.262 4.350 0.000 0.000 0.195 76 E C 1.799 178.351 176.600 -0.081 0.000 1.010 76 E CA 0.487 56.855 56.400 -0.053 0.000 0.856 76 E CB 0.249 29.928 29.700 -0.036 0.000 0.795 76 E HN 0.083 nan 8.360 nan 0.000 0.504 77 V N 1.347 121.238 119.914 -0.039 0.000 2.307 77 V HA -0.242 3.878 4.120 0.000 0.000 0.245 77 V C 2.444 178.499 176.094 -0.063 0.000 1.045 77 V CA 1.855 64.141 62.300 -0.023 0.000 1.024 77 V CB -0.739 31.104 31.823 0.034 0.000 0.651 77 V HN 0.233 nan 8.190 nan 0.000 0.449 78 A N 0.760 123.552 122.820 -0.046 0.000 1.858 78 A HA -0.225 4.095 4.320 0.000 0.000 0.216 78 A C 2.575 180.104 177.584 -0.091 0.000 1.190 78 A CA 2.561 54.569 52.037 -0.048 0.000 0.617 78 A CB -0.884 18.097 19.000 -0.032 0.000 0.827 78 A HN 0.676 nan 8.150 nan 0.000 0.443 79 S N 0.063 115.702 115.700 -0.103 0.000 2.368 79 S HA -0.182 4.288 4.470 0.000 0.000 0.224 79 S C 1.865 176.353 174.600 -0.188 0.000 1.029 79 S CA 1.458 59.590 58.200 -0.114 0.000 0.988 79 S CB -0.426 62.721 63.200 -0.089 0.000 0.838 79 S HN 0.578 nan 8.310 nan 0.000 0.462 80 K N 2.001 122.214 120.400 -0.313 0.000 2.044 80 K HA 0.003 4.323 4.320 0.000 0.000 0.210 80 K C 2.547 178.752 176.600 -0.659 0.000 1.049 80 K CA 1.401 57.321 56.287 -0.612 0.000 0.927 80 K CB -0.676 31.182 32.500 -1.070 0.000 0.713 80 K HN 0.506 nan 8.250 nan 0.000 0.443 81 A N 1.585 124.133 122.820 -0.455 0.000 1.933 81 A HA -0.235 4.085 4.320 0.000 0.000 0.218 81 A C 1.982 179.546 177.584 -0.033 0.000 1.175 81 A CA 1.868 53.860 52.037 -0.076 0.000 0.628 81 A CB -0.639 18.392 19.000 0.052 0.000 0.814 81 A HN 0.272 nan 8.150 nan 0.000 0.444 82 N N 0.510 119.167 118.700 -0.071 0.000 2.028 82 N HA -0.159 4.581 4.740 0.000 0.000 0.194 82 N C 1.211 176.708 175.510 -0.022 0.000 1.050 82 N CA 1.891 54.918 53.050 -0.038 0.000 0.848 82 N CB -0.415 38.042 38.487 -0.051 0.000 1.038 82 N HN 0.388 nan 8.380 nan 0.000 0.423 83 D N -0.099 120.267 120.400 -0.056 0.000 2.133 83 D HA -0.147 4.493 4.640 0.000 0.000 0.195 83 D C 1.637 177.943 176.300 0.009 0.000 0.997 83 D CA 1.560 55.540 54.000 -0.034 0.000 0.840 83 D CB -0.519 40.238 40.800 -0.071 0.000 0.947 83 D HN 0.447 nan 8.370 nan 0.000 0.452 84 A N -0.009 122.824 122.820 0.022 0.000 1.930 84 A HA 0.287 4.607 4.320 0.000 0.000 0.215 84 A C 2.033 179.679 177.584 0.103 0.000 1.176 84 A CA 1.723 53.818 52.037 0.097 0.000 0.632 84 A CB 0.022 19.155 19.000 0.221 0.000 0.819 84 A HN 0.241 nan 8.150 nan 0.000 0.445 85 A N -2.660 120.229 122.820 0.114 0.000 2.390 85 A HA 0.467 4.787 4.320 0.000 0.000 0.225 85 A C 1.598 179.316 177.584 0.223 0.000 1.232 85 A CA 1.058 53.176 52.037 0.135 0.000 0.964 85 A CB -0.356 18.714 19.000 0.117 0.000 1.064 85 A HN 1.813 nan 8.150 nan 0.000 0.525 86 G N -0.311 108.582 108.800 0.155 0.000 2.225 86 G HA2 -0.157 3.803 3.960 0.000 0.000 0.267 86 G HA3 -0.157 3.803 3.960 0.000 0.000 0.267 86 G C -0.195 174.701 174.900 -0.007 0.000 1.024 86 G CA 0.873 46.009 45.100 0.060 0.000 0.784 86 G HN 0.805 nan 8.290 nan 0.000 0.507 87 D N -3.033 117.388 120.400 0.036 0.000 2.807 87 D HA 0.540 5.180 4.640 0.000 0.000 0.279 87 D C 0.869 177.189 176.300 0.034 0.000 1.247 87 D CA 1.260 55.272 54.000 0.019 0.000 0.749 87 D CB 0.172 40.996 40.800 0.040 0.000 1.264 87 D HN 1.367 nan 8.370 nan 0.000 0.421 88 G N 0.032 108.846 108.800 0.025 0.000 2.159 88 G HA2 -0.312 3.648 3.960 0.000 0.000 0.256 88 G HA3 -0.312 3.648 3.960 0.000 0.000 0.256 88 G C 1.028 175.946 174.900 0.030 0.000 0.977 88 G CA 1.827 46.947 45.100 0.032 0.000 0.652 88 G HN 0.999 nan 8.290 nan 0.000 0.531 89 T N -2.860 111.703 114.554 0.014 0.000 2.788 89 T HA -0.076 4.274 4.350 0.000 0.000 0.268 89 T C 2.212 176.917 174.700 0.009 0.000 1.044 89 T CA 2.545 64.649 62.100 0.006 0.000 1.139 89 T CB -0.486 68.375 68.868 -0.012 0.000 0.867 89 T HN 0.327 nan 8.240 nan 0.000 0.454 90 T N 1.760 116.318 114.554 0.007 0.000 2.770 90 T HA -0.039 4.311 4.350 0.000 0.000 0.263 90 T C 2.264 176.973 174.700 0.014 0.000 1.039 90 T CA 1.634 63.738 62.100 0.008 0.000 1.142 90 T CB -0.925 67.946 68.868 0.004 0.000 0.868 90 T HN 0.466 nan 8.240 nan 0.000 0.435 91 T N 2.254 116.819 114.554 0.018 0.000 2.699 91 T HA -0.126 4.224 4.350 0.000 0.000 0.268 91 T C 2.348 177.066 174.700 0.030 0.000 1.036 91 T CA 1.315 63.429 62.100 0.023 0.000 1.147 91 T CB -0.553 68.330 68.868 0.026 0.000 0.862 91 T HN 0.440 nan 8.240 nan 0.000 0.446 92 A N 0.940 123.783 122.820 0.038 0.000 1.972 92 A HA -0.103 4.217 4.320 0.000 0.000 0.219 92 A C 2.536 180.144 177.584 0.040 0.000 1.169 92 A CA 1.958 54.026 52.037 0.051 0.000 0.635 92 A CB -0.979 18.064 19.000 0.071 0.000 0.810 92 A HN 0.489 nan 8.150 nan 0.000 0.446 93 T N -0.674 113.896 114.554 0.026 0.000 2.896 93 T HA -0.078 4.272 4.350 0.000 0.000 0.263 93 T C 1.994 176.705 174.700 0.019 0.000 1.050 93 T CA 1.364 63.476 62.100 0.020 0.000 1.140 93 T CB -0.530 68.345 68.868 0.011 0.000 0.877 93 T HN 0.490 nan 8.240 nan 0.000 0.457 94 V N 1.655 121.579 119.914 0.018 0.000 2.287 94 V HA -0.150 3.970 4.120 0.000 0.000 0.248 94 V C 2.187 178.291 176.094 0.018 0.000 1.053 94 V CA 1.690 64.000 62.300 0.016 0.000 1.027 94 V CB -0.867 30.963 31.823 0.013 0.000 0.646 94 V HN 0.492 nan 8.190 nan 0.000 0.447 95 L N 0.453 121.690 121.223 0.023 0.000 2.017 95 L HA -0.083 4.257 4.340 0.000 0.000 0.208 95 L C 3.023 179.907 176.870 0.024 0.000 1.073 95 L CA 1.849 56.703 54.840 0.023 0.000 0.745 95 L CB -1.002 41.074 42.059 0.028 0.000 0.894 95 L HN 0.481 nan 8.230 nan 0.000 0.432 96 A N -0.393 122.444 122.820 0.029 0.000 1.883 96 A HA -0.306 4.014 4.320 0.000 0.000 0.217 96 A C 2.284 179.881 177.584 0.021 0.000 1.186 96 A CA 2.070 54.124 52.037 0.029 0.000 0.624 96 A CB -0.674 18.346 19.000 0.033 0.000 0.822 96 A HN 0.545 nan 8.150 nan 0.000 0.444 97 Q N -0.520 119.291 119.800 0.018 0.000 2.079 97 Q HA -0.088 4.252 4.340 0.000 0.000 0.200 97 Q C 2.145 178.153 176.000 0.013 0.000 0.974 97 Q CA 1.619 57.431 55.803 0.015 0.000 0.840 97 Q CB -0.380 28.366 28.738 0.012 0.000 0.898 97 Q HN 0.555 nan 8.270 nan 0.000 0.430 98 A N 0.944 123.772 122.820 0.013 0.000 1.902 98 A HA -0.163 4.157 4.320 0.000 0.000 0.217 98 A C 2.008 179.599 177.584 0.012 0.000 1.181 98 A CA 1.486 53.530 52.037 0.012 0.000 0.623 98 A CB -0.638 18.369 19.000 0.011 0.000 0.818 98 A HN 0.490 nan 8.150 nan 0.000 0.443 99 I N -0.439 120.139 120.570 0.014 0.000 2.202 99 I HA -0.228 3.942 4.170 0.000 0.000 0.242 99 I C 2.291 178.416 176.117 0.013 0.000 1.091 99 I CA 1.223 62.531 61.300 0.014 0.000 1.368 99 I CB -0.363 37.647 38.000 0.015 0.000 1.058 99 I HN 0.281 nan 8.210 nan 0.000 0.410 100 I N 0.417 120.996 120.570 0.015 0.000 2.151 100 I HA -0.329 3.841 4.170 0.000 0.000 0.243 100 I C 2.582 178.706 176.117 0.012 0.000 1.080 100 I CA 1.738 63.047 61.300 0.014 0.000 1.339 100 I CB -0.741 37.269 38.000 0.016 0.000 1.039 100 I HN 0.262 nan 8.210 nan 0.000 0.409 101 T N 0.256 114.816 114.554 0.011 0.000 2.622 101 T HA -0.172 4.178 4.350 0.000 0.000 0.266 101 T C 1.804 176.509 174.700 0.008 0.000 1.047 101 T CA 1.439 63.544 62.100 0.009 0.000 1.159 101 T CB -0.210 68.663 68.868 0.008 0.000 0.863 101 T HN 0.334 nan 8.240 nan 0.000 0.422 102 E N 0.613 120.818 120.200 0.008 0.000 2.152 102 E HA 0.020 4.370 4.350 0.000 0.000 0.192 102 E C 2.554 179.158 176.600 0.007 0.000 0.983 102 E CA 0.828 57.232 56.400 0.007 0.000 0.818 102 E CB -0.699 29.005 29.700 0.007 0.000 0.758 102 E HN 0.572 nan 8.360 nan 0.000 0.467 103 G N 1.502 110.307 108.800 0.009 0.000 2.418 103 G HA2 -0.208 3.752 3.960 0.000 0.000 0.217 103 G HA3 -0.208 3.752 3.960 0.000 0.000 0.217 103 G C 1.689 176.595 174.900 0.009 0.000 1.158 103 G CA 0.410 45.516 45.100 0.009 0.000 0.771 103 G HN 0.169 nan 8.290 nan 0.000 0.545 104 L N -0.398 120.830 121.223 0.009 0.000 2.240 104 L HA 0.101 4.441 4.340 0.000 0.000 0.211 104 L C 2.840 179.714 176.870 0.007 0.000 1.106 104 L CA 0.562 55.407 54.840 0.009 0.000 0.793 104 L CB -0.189 41.876 42.059 0.009 0.000 0.927 104 L HN 0.157 nan 8.230 nan 0.000 0.446 105 K N 0.417 120.821 120.400 0.006 0.000 2.057 105 K HA -0.122 4.198 4.320 0.000 0.000 0.206 105 K C 2.245 178.848 176.600 0.005 0.000 1.050 105 K CA 1.339 57.629 56.287 0.005 0.000 0.935 105 K CB -0.143 32.360 32.500 0.004 0.000 0.715 105 K HN 0.263 nan 8.250 nan 0.000 0.439 106 A N 0.811 123.635 122.820 0.006 0.000 1.930 106 A HA -0.105 4.215 4.320 0.000 0.000 0.217 106 A C 2.276 179.863 177.584 0.006 0.000 1.175 106 A CA 1.232 53.273 52.037 0.005 0.000 0.627 106 A CB -0.474 18.530 19.000 0.006 0.000 0.815 106 A HN 0.073 nan 8.150 nan 0.000 0.443 107 V N -0.227 119.691 119.914 0.007 0.000 2.358 107 V HA -0.218 3.902 4.120 0.000 0.000 0.246 107 V C 3.020 179.119 176.094 0.007 0.000 1.047 107 V CA 1.841 64.146 62.300 0.008 0.000 1.035 107 V CB -1.104 30.725 31.823 0.011 0.000 0.658 107 V HN 0.596 nan 8.190 nan 0.000 0.452 108 A N -0.073 122.751 122.820 0.006 0.000 2.019 108 A HA -0.009 4.311 4.320 0.000 0.000 0.219 108 A C 2.213 179.799 177.584 0.003 0.000 1.164 108 A CA 1.640 53.679 52.037 0.004 0.000 0.644 108 A CB -0.530 18.472 19.000 0.003 0.000 0.805 108 A HN 0.581 nan 8.150 nan 0.000 0.449 109 A N -1.793 121.029 122.820 0.003 0.000 2.235 109 A HA 0.407 4.727 4.320 0.000 0.000 0.208 109 A C 1.680 179.266 177.584 0.003 0.000 1.172 109 A CA 1.203 53.242 52.037 0.002 0.000 0.786 109 A CB -0.857 18.144 19.000 0.002 0.000 0.804 109 A HN 1.831 nan 8.150 nan 0.000 0.479 110 G N -1.910 106.892 108.800 0.004 0.000 2.144 110 G HA2 -0.205 3.755 3.960 0.000 0.000 0.218 110 G HA3 -0.205 3.755 3.960 0.000 0.000 0.218 110 G C 0.110 175.013 174.900 0.004 0.000 0.988 110 G CA 0.184 45.287 45.100 0.004 0.000 0.659 110 G HN 0.365 nan 8.290 nan 0.000 0.522 111 M N 0.528 120.131 119.600 0.005 0.000 2.291 111 M HA 0.316 4.796 4.480 0.000 0.000 0.324 111 M C 0.581 176.885 176.300 0.007 0.000 1.148 111 M CA -0.729 54.574 55.300 0.005 0.000 1.104 111 M CB 0.676 33.279 32.600 0.005 0.000 1.483 111 M HN 0.131 nan 8.290 nan 0.000 0.467 112 N N 2.437 121.141 118.700 0.007 0.000 2.420 112 N HA 0.128 4.868 4.740 0.000 0.000 0.262 112 N C -2.158 173.358 175.510 0.009 0.000 1.144 112 N CA -1.493 51.562 53.050 0.008 0.000 0.952 112 N CB 1.087 39.578 38.487 0.007 0.000 1.081 112 N HN 0.261 nan 8.380 nan 0.000 0.480 113 P HA -0.092 nan 4.420 nan 0.000 0.218 113 P C 1.539 178.846 177.300 0.011 0.000 1.148 113 P CA 1.215 64.323 63.100 0.012 0.000 0.822 113 P CB 0.248 31.957 31.700 0.016 0.000 0.784 114 M N -1.038 118.568 119.600 0.011 0.000 2.200 114 M HA -0.082 4.398 4.480 0.000 0.000 0.265 114 M C 1.409 177.713 176.300 0.007 0.000 1.066 114 M CA 1.515 56.821 55.300 0.009 0.000 1.127 114 M CB -1.486 31.120 32.600 0.010 0.000 1.379 114 M HN -0.026 nan 8.290 nan 0.000 0.420 115 D N 0.779 121.183 120.400 0.007 0.000 2.117 115 D HA -0.041 4.599 4.640 0.000 0.000 0.198 115 D C 2.329 178.632 176.300 0.005 0.000 0.982 115 D CA 0.984 54.987 54.000 0.005 0.000 0.828 115 D CB -0.178 40.624 40.800 0.005 0.000 0.967 115 D HN 0.296 nan 8.370 nan 0.000 0.464 116 L N 0.827 122.054 121.223 0.006 0.000 2.012 116 L HA -0.214 4.126 4.340 0.000 0.000 0.210 116 L C 2.551 179.425 176.870 0.006 0.000 1.073 116 L CA 1.353 56.197 54.840 0.006 0.000 0.748 116 L CB -0.376 41.688 42.059 0.008 0.000 0.891 116 L HN -0.004 nan 8.230 nan 0.000 0.431 117 K N 0.330 120.735 120.400 0.007 0.000 2.057 117 K HA -0.251 4.069 4.320 0.000 0.000 0.207 117 K C 2.328 178.930 176.600 0.004 0.000 1.049 117 K CA 1.519 57.810 56.287 0.006 0.000 0.931 117 K CB -0.067 32.437 32.500 0.008 0.000 0.714 117 K HN 0.057 nan 8.250 nan 0.000 0.440 118 R N -0.163 120.339 120.500 0.003 0.000 2.091 118 R HA -0.117 4.223 4.340 0.000 0.000 0.238 118 R C 2.280 178.581 176.300 0.001 0.000 1.136 118 R CA 1.940 58.041 56.100 0.002 0.000 0.959 118 R CB -0.669 29.632 30.300 0.002 0.000 0.856 118 R HN 0.409 nan 8.270 nan 0.000 0.437 119 G N 0.539 109.340 108.800 0.002 0.000 2.418 119 G HA2 -0.226 3.734 3.960 0.000 0.000 0.217 119 G HA3 -0.226 3.734 3.960 0.000 0.000 0.217 119 G C 1.429 176.329 174.900 0.001 0.000 1.158 119 G CA 0.952 46.053 45.100 0.001 0.000 0.771 119 G HN 0.294 nan 8.290 nan 0.000 0.545 120 I N 1.030 121.601 120.570 0.002 0.000 2.179 120 I HA -0.132 4.038 4.170 0.000 0.000 0.242 120 I C 2.273 178.388 176.117 -0.003 0.000 1.088 120 I CA 1.254 62.554 61.300 0.001 0.000 1.357 120 I CB -0.151 37.851 38.000 0.003 0.000 1.051 120 I HN 0.024 nan 8.210 nan 0.000 0.409 121 D N 0.705 121.102 120.400 -0.004 0.000 2.144 121 D HA -0.210 4.430 4.640 0.000 0.000 0.199 121 D C 2.064 178.359 176.300 -0.009 0.000 0.984 121 D CA 1.134 55.129 54.000 -0.009 0.000 0.834 121 D CB -0.216 40.579 40.800 -0.008 0.000 0.955 121 D HN 0.290 nan 8.370 nan 0.000 0.465 122 K N 0.655 121.051 120.400 -0.006 0.000 2.057 122 K HA -0.082 4.238 4.320 0.000 0.000 0.207 122 K C 2.015 178.612 176.600 -0.005 0.000 1.049 122 K CA 1.237 57.521 56.287 -0.005 0.000 0.931 122 K CB -0.023 32.475 32.500 -0.003 0.000 0.714 122 K HN 0.018 nan 8.250 nan 0.000 0.440 123 A N 0.652 123.470 122.820 -0.004 0.000 1.902 123 A HA -0.111 4.209 4.320 0.000 0.000 0.217 123 A C 2.237 179.818 177.584 -0.006 0.000 1.181 123 A CA 1.631 53.667 52.037 -0.003 0.000 0.623 123 A CB -0.662 18.338 19.000 -0.000 0.000 0.818 123 A HN 0.180 nan 8.150 nan 0.000 0.443 124 V N -0.372 119.536 119.914 -0.009 0.000 2.295 124 V HA -0.239 3.881 4.120 0.000 0.000 0.246 124 V C 2.762 178.845 176.094 -0.019 0.000 1.049 124 V CA 2.520 64.811 62.300 -0.015 0.000 1.024 124 V CB -1.242 30.568 31.823 -0.022 0.000 0.648 124 V HN 0.607 nan 8.190 nan 0.000 0.447 125 T N 0.003 114.546 114.554 -0.018 0.000 2.720 125 T HA -0.179 4.171 4.350 0.000 0.000 0.268 125 T C 1.881 176.574 174.700 -0.013 0.000 1.037 125 T CA 1.825 63.914 62.100 -0.018 0.000 1.144 125 T CB -0.224 68.635 68.868 -0.015 0.000 0.864 125 T HN 0.300 nan 8.240 nan 0.000 0.444 126 V N 1.401 121.310 119.914 -0.009 0.000 2.453 126 V HA -0.052 4.068 4.120 0.000 0.000 0.247 126 V C 2.830 178.921 176.094 -0.004 0.000 1.048 126 V CA 1.351 63.648 62.300 -0.005 0.000 1.049 126 V CB -1.138 30.683 31.823 -0.003 0.000 0.672 126 V HN 0.502 nan 8.190 nan 0.000 0.457 127 A N -0.004 122.813 122.820 -0.005 0.000 1.902 127 A HA -0.164 4.156 4.320 0.000 0.000 0.217 127 A C 2.395 179.977 177.584 -0.004 0.000 1.181 127 A CA 2.112 54.148 52.037 -0.002 0.000 0.623 127 A CB -0.661 18.338 19.000 -0.002 0.000 0.818 127 A HN 0.332 nan 8.150 nan 0.000 0.443 128 V N 0.113 120.021 119.914 -0.011 0.000 2.427 128 V HA -0.255 3.865 4.120 0.000 0.000 0.248 128 V C 2.372 178.461 176.094 -0.009 0.000 1.051 128 V CA 2.254 64.546 62.300 -0.013 0.000 1.048 128 V CB -0.844 30.965 31.823 -0.024 0.000 0.666 128 V HN 0.670 nan 8.190 nan 0.000 0.456 129 E N -0.024 120.172 120.200 -0.007 0.000 2.077 129 E HA -0.287 4.063 4.350 0.000 0.000 0.193 129 E C 2.200 178.799 176.600 -0.000 0.000 0.989 129 E CA 1.482 57.880 56.400 -0.004 0.000 0.800 129 E CB -0.129 29.569 29.700 -0.004 0.000 0.746 129 E HN 0.549 nan 8.360 nan 0.000 0.452 130 E N 0.689 120.890 120.200 0.001 0.000 2.152 130 E HA -0.135 4.215 4.350 0.000 0.000 0.192 130 E C 1.751 178.354 176.600 0.006 0.000 0.983 130 E CA 0.394 56.797 56.400 0.004 0.000 0.818 130 E CB -0.050 29.653 29.700 0.005 0.000 0.758 130 E HN 0.088 nan 8.360 nan 0.000 0.467 131 L N 0.850 122.075 121.223 0.005 0.000 2.093 131 L HA -0.055 4.285 4.340 0.000 0.000 0.208 131 L C 1.821 178.695 176.870 0.006 0.000 1.085 131 L CA 1.745 56.589 54.840 0.007 0.000 0.755 131 L CB -0.347 41.715 42.059 0.004 0.000 0.904 131 L HN 0.046 nan 8.230 nan 0.000 0.435 132 K N -1.231 119.171 120.400 0.003 0.000 2.148 132 K HA -0.039 4.281 4.320 0.000 0.000 0.204 132 K C 1.969 178.572 176.600 0.005 0.000 1.050 132 K CA 1.060 57.349 56.287 0.003 0.000 0.942 132 K CB -0.145 32.355 32.500 0.001 0.000 0.724 132 K HN 0.368 nan 8.250 nan 0.000 0.446 133 A N 0.926 123.749 122.820 0.006 0.000 2.016 133 A HA -0.015 4.305 4.320 0.000 0.000 0.217 133 A C 1.918 179.508 177.584 0.010 0.000 1.162 133 A CA 0.833 52.874 52.037 0.007 0.000 0.662 133 A CB -0.269 18.735 19.000 0.007 0.000 0.812 133 A HN 0.133 nan 8.150 nan 0.000 0.450 134 L N -0.534 120.696 121.223 0.011 0.000 2.341 134 L HA 0.043 4.383 4.340 0.000 0.000 0.214 134 L C 1.291 178.170 176.870 0.014 0.000 1.115 134 L CA 0.025 54.873 54.840 0.015 0.000 0.820 134 L CB -0.283 41.787 42.059 0.018 0.000 0.944 134 L HN 0.280 nan 8.230 nan 0.000 0.452 135 S N 0.314 116.021 115.700 0.011 0.000 2.546 135 S HA 0.105 4.575 4.470 0.000 0.000 0.290 135 S C -0.089 174.517 174.600 0.010 0.000 1.290 135 S CA -0.358 57.848 58.200 0.011 0.000 1.069 135 S CB 0.541 63.745 63.200 0.008 0.000 0.846 135 S HN -0.042 nan 8.310 nan 0.000 0.495 136 V N 8.994 128.914 119.914 0.011 0.000 2.383 136 V HA 0.347 4.467 4.120 0.000 0.000 0.275 136 V C -1.983 174.116 176.094 0.008 0.000 1.036 136 V CA -1.812 60.494 62.300 0.010 0.000 0.889 136 V CB 1.255 33.085 31.823 0.012 0.000 0.985 136 V HN 0.745 nan 8.190 nan 0.000 0.459 137 P HA 0.156 nan 4.420 nan 0.000 0.272 137 P C -0.637 176.666 177.300 0.004 0.000 1.223 137 P CA -0.276 62.827 63.100 0.005 0.000 0.784 137 P CB 0.498 32.200 31.700 0.004 0.000 0.923 138 C N 2.332 121.634 119.300 0.003 0.000 3.002 138 C HA 0.474 4.934 4.460 0.000 0.000 0.248 138 C C 1.057 176.048 174.990 0.000 0.000 1.153 138 C CA 0.126 59.145 59.018 0.002 0.000 1.502 138 C CB -1.433 26.309 27.740 0.002 0.000 1.805 138 C HN 0.541 nan 8.230 nan 0.000 0.450 139 S N 1.759 117.459 115.700 0.001 0.000 2.665 139 S HA 0.140 4.610 4.470 0.000 0.000 0.240 139 S C 0.230 174.830 174.600 0.000 0.000 1.081 139 S CA 0.161 58.361 58.200 0.000 0.000 0.887 139 S CB 0.138 63.338 63.200 0.001 0.000 0.805 139 S HN 0.949 nan 8.310 nan 0.000 0.486 140 D N 0.880 121.280 120.400 0.001 0.000 2.388 140 D HA 0.375 5.015 4.640 0.000 0.000 0.254 140 D C 1.035 177.336 176.300 0.001 0.000 1.111 140 D CA -0.174 53.827 54.000 0.001 0.000 0.993 140 D CB 0.648 41.449 40.800 0.002 0.000 1.118 140 D HN 0.062 nan 8.370 nan 0.000 0.502 141 S N -0.433 115.267 115.700 0.001 0.000 2.428 141 S HA -0.191 4.279 4.470 0.000 0.000 0.230 141 S C 1.620 176.221 174.600 0.001 0.000 1.014 141 S CA 0.582 58.783 58.200 0.001 0.000 0.957 141 S CB -0.430 62.770 63.200 0.001 0.000 0.784 141 S HN 0.526 nan 8.310 nan 0.000 0.499 142 K N 1.749 122.150 120.400 0.002 0.000 1.991 142 K HA -0.100 4.220 4.320 0.000 0.000 0.212 142 K C 2.405 179.006 176.600 0.003 0.000 1.049 142 K CA 1.436 57.724 56.287 0.002 0.000 0.932 142 K CB -0.764 31.737 32.500 0.002 0.000 0.717 142 K HN 0.445 nan 8.250 nan 0.000 0.441 143 A N 1.432 124.254 122.820 0.003 0.000 1.883 143 A HA -0.186 4.134 4.320 0.000 0.000 0.217 143 A C 2.145 179.731 177.584 0.003 0.000 1.186 143 A CA 1.771 53.810 52.037 0.003 0.000 0.624 143 A CB -0.674 18.328 19.000 0.003 0.000 0.822 143 A HN 0.385 nan 8.150 nan 0.000 0.444 144 I N -0.299 120.273 120.570 0.002 0.000 2.163 144 I HA -0.320 3.850 4.170 0.000 0.000 0.243 144 I C 2.951 179.070 176.117 0.003 0.000 1.085 144 I CA 1.230 62.531 61.300 0.002 0.000 1.347 144 I CB -0.309 37.691 38.000 0.000 0.000 1.044 144 I HN 0.371 nan 8.210 nan 0.000 0.408 145 A N -0.240 122.582 122.820 0.002 0.000 1.930 145 A HA -0.235 4.085 4.320 0.000 0.000 0.217 145 A C 2.262 179.848 177.584 0.003 0.000 1.175 145 A CA 1.393 53.432 52.037 0.003 0.000 0.627 145 A CB -0.554 18.448 19.000 0.002 0.000 0.815 145 A HN 0.442 nan 8.150 nan 0.000 0.443 146 Q N -0.540 119.261 119.800 0.003 0.000 2.030 146 Q HA -0.148 4.192 4.340 0.000 0.000 0.204 146 Q C 2.158 178.160 176.000 0.004 0.000 0.986 146 Q CA 1.964 57.769 55.803 0.003 0.000 0.843 146 Q CB -0.318 28.422 28.738 0.003 0.000 0.904 146 Q HN 0.480 nan 8.270 nan 0.000 0.420 147 V N -0.024 119.893 119.914 0.005 0.000 2.407 147 V HA -0.203 3.917 4.120 0.000 0.000 0.248 147 V C 2.142 178.241 176.094 0.009 0.000 1.055 147 V CA 1.922 64.226 62.300 0.007 0.000 1.049 147 V CB -1.016 30.811 31.823 0.007 0.000 0.662 147 V HN 0.560 nan 8.190 nan 0.000 0.455 148 G N -0.753 108.052 108.800 0.008 0.000 2.408 148 G HA2 -0.203 3.757 3.960 0.000 0.000 0.217 148 G HA3 -0.203 3.757 3.960 0.000 0.000 0.217 148 G C 1.685 176.590 174.900 0.008 0.000 1.150 148 G CA 1.394 46.500 45.100 0.010 0.000 0.776 148 G HN 0.460 nan 8.290 nan 0.000 0.542 149 T N 1.448 116.005 114.554 0.005 0.000 2.674 149 T HA -0.077 4.273 4.350 0.000 0.000 0.265 149 T C 2.389 177.090 174.700 0.002 0.000 1.039 149 T CA 1.078 63.179 62.100 0.003 0.000 1.150 149 T CB -0.212 68.657 68.868 0.001 0.000 0.864 149 T HN 0.226 nan 8.240 nan 0.000 0.427 150 I N 1.462 122.034 120.570 0.002 0.000 2.194 150 I HA -0.189 3.981 4.170 0.000 0.000 0.246 150 I C 2.381 178.500 176.117 0.003 0.000 1.093 150 I CA 1.163 62.463 61.300 0.000 0.000 1.355 150 I CB -0.309 37.691 38.000 0.001 0.000 1.046 150 I HN 0.200 nan 8.210 nan 0.000 0.413 151 S N 0.449 116.154 115.700 0.008 0.000 2.522 151 S HA 0.128 4.598 4.470 0.000 0.000 0.227 151 S C 1.492 176.097 174.600 0.009 0.000 0.986 151 S CA 0.693 58.900 58.200 0.012 0.000 0.929 151 S CB 0.019 63.233 63.200 0.022 0.000 0.769 151 S HN 0.483 nan 8.310 nan 0.000 0.529 152 A N 1.605 124.428 122.820 0.006 0.000 2.610 152 A HA 0.489 4.809 4.320 0.000 0.000 0.286 152 A C 0.627 178.211 177.584 -0.000 0.000 1.306 152 A CA -0.454 51.585 52.037 0.004 0.000 0.942 152 A CB -0.598 18.405 19.000 0.005 0.000 1.112 152 A HN 0.333 nan 8.150 nan 0.000 0.527 153 N N -0.244 118.455 118.700 -0.002 0.000 2.758 153 N HA -0.219 4.521 4.740 0.000 0.000 0.248 153 N C 0.186 175.692 175.510 -0.006 0.000 1.076 153 N CA 1.133 54.179 53.050 -0.005 0.000 0.696 153 N CB -1.918 36.566 38.487 -0.006 0.000 0.979 153 N HN 0.578 nan 8.380 nan 0.000 0.550 154 S N -1.763 113.935 115.700 -0.005 0.000 3.586 154 S HA -0.226 4.244 4.470 0.000 0.000 0.309 154 S C -0.392 174.206 174.600 -0.003 0.000 1.195 154 S CA 0.781 58.978 58.200 -0.005 0.000 0.895 154 S CB -1.125 62.071 63.200 -0.007 0.000 0.983 154 S HN 0.738 nan 8.310 nan 0.000 0.563 155 D N 1.353 121.752 120.400 -0.002 0.000 2.441 155 D HA 0.291 4.931 4.640 0.000 0.000 0.221 155 D C 1.066 177.366 176.300 -0.000 0.000 1.156 155 D CA -0.278 53.722 54.000 -0.001 0.000 0.896 155 D CB 0.469 41.269 40.800 -0.001 0.000 1.028 155 D HN 0.449 nan 8.370 nan 0.000 0.509 156 E N 1.162 121.362 120.200 -0.000 0.000 2.153 156 E HA -0.133 4.217 4.350 0.000 0.000 0.194 156 E C 1.418 178.019 176.600 0.001 0.000 0.988 156 E CA 0.963 57.363 56.400 0.000 0.000 0.811 156 E CB 0.300 30.000 29.700 -0.000 0.000 0.746 156 E HN 0.487 nan 8.360 nan 0.000 0.466 157 T N 0.900 115.454 114.554 0.000 0.000 2.624 157 T HA -0.185 4.165 4.350 0.000 0.000 0.268 157 T C 2.077 176.778 174.700 0.002 0.000 1.041 157 T CA 1.535 63.636 62.100 0.001 0.000 1.159 157 T CB -0.313 68.555 68.868 0.000 0.000 0.863 157 T HN 0.016 nan 8.240 nan 0.000 0.434 158 V N 1.226 121.142 119.914 0.002 0.000 2.407 158 V HA -0.081 4.039 4.120 0.000 0.000 0.248 158 V C 2.833 178.929 176.094 0.005 0.000 1.055 158 V CA 1.846 64.148 62.300 0.004 0.000 1.049 158 V CB -1.384 30.442 31.823 0.005 0.000 0.662 158 V HN 0.617 nan 8.190 nan 0.000 0.455 159 G N -0.431 108.372 108.800 0.004 0.000 2.404 159 G HA2 -0.279 3.681 3.960 0.000 0.000 0.215 159 G HA3 -0.279 3.681 3.960 0.000 0.000 0.215 159 G C 1.642 176.544 174.900 0.003 0.000 1.174 159 G CA 0.991 46.093 45.100 0.004 0.000 0.780 159 G HN 0.464 nan 8.290 nan 0.000 0.537 160 K N -0.027 120.374 120.400 0.002 0.000 2.032 160 K HA 0.007 4.327 4.320 0.000 0.000 0.209 160 K C 2.556 179.157 176.600 0.002 0.000 1.048 160 K CA 0.972 57.260 56.287 0.002 0.000 0.927 160 K CB -0.327 32.174 32.500 0.001 0.000 0.712 160 K HN 0.317 nan 8.250 nan 0.000 0.441 161 L N 0.792 122.016 121.223 0.002 0.000 1.990 161 L HA -0.246 4.094 4.340 0.000 0.000 0.213 161 L C 2.464 179.336 176.870 0.003 0.000 1.072 161 L CA 1.450 56.292 54.840 0.003 0.000 0.755 161 L CB -0.337 41.724 42.059 0.003 0.000 0.889 161 L HN 0.268 nan 8.230 nan 0.000 0.432 162 I N -0.647 119.925 120.570 0.004 0.000 2.315 162 I HA -0.250 3.920 4.170 0.000 0.000 0.248 162 I C 2.676 178.794 176.117 0.002 0.000 1.117 162 I CA 1.070 62.373 61.300 0.004 0.000 1.404 162 I CB -0.378 37.625 38.000 0.006 0.000 1.071 162 I HN 0.198 nan 8.210 nan 0.000 0.419 163 A N 0.220 123.041 122.820 0.002 0.000 1.930 163 A HA -0.190 4.130 4.320 0.000 0.000 0.217 163 A C 2.220 179.804 177.584 0.001 0.000 1.175 163 A CA 1.468 53.506 52.037 0.001 0.000 0.627 163 A CB -0.452 18.549 19.000 0.001 0.000 0.815 163 A HN 0.420 nan 8.150 nan 0.000 0.443 164 E N -0.228 119.973 120.200 0.001 0.000 2.047 164 E HA -0.079 4.271 4.350 0.000 0.000 0.191 164 E C 2.371 178.971 176.600 0.000 0.000 0.987 164 E CA 0.866 57.267 56.400 0.001 0.000 0.799 164 E CB -0.283 29.417 29.700 0.001 0.000 0.752 164 E HN 0.598 nan 8.360 nan 0.000 0.449 165 A N 1.206 124.026 122.820 0.001 0.000 1.908 165 A HA -0.207 4.113 4.320 0.000 0.000 0.218 165 A C 2.155 179.739 177.584 -0.001 0.000 1.181 165 A CA 1.517 53.554 52.037 0.000 0.000 0.627 165 A CB -0.474 18.526 19.000 0.001 0.000 0.818 165 A HN 0.161 nan 8.150 nan 0.000 0.445 166 M N -1.262 118.338 119.600 -0.001 0.000 2.319 166 M HA -0.119 4.362 4.480 0.000 0.000 0.265 166 M C 1.704 178.003 176.300 -0.002 0.000 1.068 166 M CA 1.690 56.989 55.300 -0.002 0.000 1.118 166 M CB -0.389 32.209 32.600 -0.003 0.000 1.395 166 M HN 0.500 nan 8.290 nan 0.000 0.435 167 D N 0.423 120.822 120.400 -0.001 0.000 2.183 167 D HA -0.108 4.532 4.640 0.000 0.000 0.203 167 D C 2.025 178.325 176.300 -0.000 0.000 0.969 167 D CA 1.012 55.011 54.000 -0.000 0.000 0.842 167 D CB 0.344 41.144 40.800 -0.000 0.000 0.957 167 D HN 0.016 nan 8.370 nan 0.000 0.484 168 K N -0.090 120.310 120.400 -0.000 0.000 2.007 168 K HA -0.024 4.296 4.320 0.000 0.000 0.206 168 K C 1.983 178.583 176.600 0.000 0.000 1.047 168 K CA 1.243 57.530 56.287 0.000 0.000 0.937 168 K CB -0.317 32.184 32.500 0.000 0.000 0.718 168 K HN 0.283 nan 8.250 nan 0.000 0.438 169 V N -2.804 117.110 119.914 -0.000 0.000 3.621 169 V HA 0.383 4.503 4.120 0.000 0.000 0.285 169 V C 0.547 176.641 176.094 -0.000 0.000 1.346 169 V CA 0.188 62.489 62.300 0.000 0.000 1.104 169 V CB -0.369 31.455 31.823 0.001 0.000 0.913 169 V HN 0.358 nan 8.190 nan 0.000 0.432 170 G N 2.127 110.926 108.800 -0.001 0.000 2.692 170 G HA2 -0.176 3.784 3.960 0.000 0.000 0.686 170 G HA3 -0.176 3.784 3.960 0.000 0.000 0.686 170 G C 0.200 175.097 174.900 -0.004 0.000 1.243 170 G CA -0.076 45.023 45.100 -0.002 0.000 0.782 170 G HN 0.699 nan 8.290 nan 0.000 0.625 171 K N -0.107 120.290 120.400 -0.005 0.000 2.362 171 K HA -0.013 4.307 4.320 0.000 0.000 0.200 171 K C 1.016 177.610 176.600 -0.010 0.000 1.046 171 K CA 1.673 57.955 56.287 -0.007 0.000 0.952 171 K CB 0.236 32.732 32.500 -0.007 0.000 0.753 171 K HN 0.511 nan 8.250 nan 0.000 0.466 172 E N 1.520 121.715 120.200 -0.008 0.000 2.444 172 E HA 0.089 4.439 4.350 0.000 0.000 0.191 172 E C 0.635 177.231 176.600 -0.006 0.000 1.041 172 E CA 0.020 56.415 56.400 -0.008 0.000 0.883 172 E CB 0.739 30.436 29.700 -0.005 0.000 1.024 172 E HN 0.411 nan 8.360 nan 0.000 0.470 173 G N 0.733 109.530 108.800 -0.005 0.000 2.528 173 G HA2 0.325 4.285 3.960 0.000 0.000 0.289 173 G HA3 0.325 4.285 3.960 0.000 0.000 0.289 173 G C 0.030 174.928 174.900 -0.004 0.000 1.192 173 G CA -0.521 44.578 45.100 -0.002 0.000 0.921 173 G HN -0.038 nan 8.290 nan 0.000 0.512 174 V N 0.913 120.827 119.914 -0.000 0.000 2.488 174 V HA 0.300 4.420 4.120 0.000 0.000 0.277 174 V C 0.182 176.275 176.094 -0.003 0.000 1.046 174 V CA 0.105 62.403 62.300 -0.003 0.000 0.986 174 V CB 0.445 32.269 31.823 0.001 0.000 0.989 174 V HN 0.421 nan 8.190 nan 0.000 0.475 175 I N 4.455 125.022 120.570 -0.005 0.000 2.466 175 I HA 0.505 4.675 4.170 0.000 0.000 0.289 175 I C 0.117 176.234 176.117 0.000 0.000 1.026 175 I CA -0.146 61.153 61.300 -0.002 0.000 1.078 175 I CB 2.236 40.235 38.000 -0.002 0.000 1.249 175 I HN 0.571 nan 8.210 nan 0.000 0.429 176 T N 4.699 119.254 114.554 0.001 0.000 2.940 176 T HA 0.681 5.031 4.350 0.000 0.000 0.288 176 T C -0.472 174.230 174.700 0.005 0.000 1.045 176 T CA -0.720 61.382 62.100 0.003 0.000 1.018 176 T CB 2.460 71.327 68.868 -0.000 0.000 1.151 176 T HN 0.449 nan 8.240 nan 0.000 0.529 177 V N -1.039 118.879 119.914 0.006 0.000 2.709 177 V HA 0.813 4.933 4.120 0.000 0.000 0.308 177 V C -1.059 175.037 176.094 0.003 0.000 1.062 177 V CA -0.799 61.504 62.300 0.005 0.000 0.901 177 V CB 1.753 33.581 31.823 0.009 0.000 1.003 177 V HN 0.936 nan 8.190 nan 0.000 0.425 178 E N 1.809 122.009 120.200 0.001 0.000 2.410 178 E HA 0.435 4.785 4.350 0.000 0.000 0.269 178 E C -1.506 175.093 176.600 -0.002 0.000 0.937 178 E CA -1.103 55.296 56.400 -0.001 0.000 0.793 178 E CB 1.635 31.333 29.700 -0.004 0.000 1.314 178 E HN 0.794 nan 8.360 nan 0.000 0.447 179 D N 1.105 121.504 120.400 -0.003 0.000 2.488 179 D HA 0.121 4.761 4.640 0.000 0.000 0.238 179 D C 0.231 176.529 176.300 -0.003 0.000 1.138 179 D CA 0.443 54.442 54.000 -0.003 0.000 0.873 179 D CB 0.682 41.479 40.800 -0.004 0.000 1.183 179 D HN 0.495 nan 8.370 nan 0.000 0.458 180 G N 0.071 108.869 108.800 -0.003 0.000 2.599 180 G HA2 0.278 4.238 3.960 0.000 0.000 0.264 180 G HA3 0.278 4.238 3.960 0.000 0.000 0.264 180 G C 1.059 175.957 174.900 -0.004 0.000 1.200 180 G CA -0.086 45.012 45.100 -0.003 0.000 0.896 180 G HN 0.473 nan 8.290 nan 0.000 0.536 181 T N -2.723 111.829 114.554 -0.004 0.000 3.057 181 T HA 0.452 4.802 4.350 0.000 0.000 0.254 181 T C 1.137 175.835 174.700 -0.004 0.000 1.094 181 T CA 0.976 63.074 62.100 -0.004 0.000 1.088 181 T CB 0.278 69.144 68.868 -0.004 0.000 0.934 181 T HN 1.077 nan 8.240 nan 0.000 0.497 182 G N 0.368 109.166 108.800 -0.003 0.000 2.894 182 G HA2 0.447 4.407 3.960 0.000 0.000 0.164 182 G HA3 0.447 4.407 3.960 0.000 0.000 0.164 182 G C -0.104 174.795 174.900 -0.002 0.000 1.180 182 G CA 0.031 45.130 45.100 -0.003 0.000 0.997 182 G HN 0.097 nan 8.290 nan 0.000 0.572 183 L N 0.142 121.364 121.223 -0.002 0.000 2.202 183 L HA 0.369 4.709 4.340 0.000 0.000 0.205 183 L C 0.831 177.701 176.870 -0.002 0.000 1.083 183 L CA 1.214 56.053 54.840 -0.002 0.000 0.790 183 L CB -0.440 41.618 42.059 -0.002 0.000 0.942 183 L HN 0.505 nan 8.230 nan 0.000 0.452 184 Q N 0.462 120.261 119.800 -0.002 0.000 2.205 184 Q HA 0.176 4.516 4.340 0.000 0.000 0.249 184 Q C -0.840 175.160 176.000 -0.001 0.000 0.948 184 Q CA -0.865 54.937 55.803 -0.001 0.000 0.895 184 Q CB 1.323 30.060 28.738 -0.001 0.000 1.249 184 Q HN 0.140 nan 8.270 nan 0.000 0.458 185 D N 1.856 122.256 120.400 -0.001 0.000 2.372 185 D HA 0.092 4.732 4.640 0.000 0.000 0.243 185 D C -0.564 175.735 176.300 -0.001 0.000 1.121 185 D CA 0.412 54.412 54.000 -0.001 0.000 0.898 185 D CB 0.791 41.591 40.800 0.000 0.000 1.202 185 D HN 0.350 nan 8.370 nan 0.000 0.428 186 E N 0.257 120.456 120.200 -0.001 0.000 2.266 186 E HA 0.517 4.867 4.350 0.000 0.000 0.268 186 E C -1.002 175.598 176.600 -0.001 0.000 0.879 186 E CA -0.955 55.444 56.400 -0.001 0.000 0.762 186 E CB 2.441 32.140 29.700 -0.002 0.000 1.199 186 E HN 0.074 nan 8.360 nan 0.000 0.422 187 L N 3.650 124.872 121.223 -0.000 0.000 2.406 187 L HA 0.402 4.742 4.340 0.000 0.000 0.270 187 L C -1.758 175.111 176.870 -0.000 0.000 0.982 187 L CA -0.366 54.474 54.840 -0.000 0.000 0.843 187 L CB 0.980 43.039 42.059 0.000 0.000 1.225 187 L HN 0.490 nan 8.230 nan 0.000 0.412 188 D N 3.821 124.220 120.400 -0.001 0.000 2.477 188 D HA 0.509 5.149 4.640 0.000 0.000 0.234 188 D C -0.933 175.367 176.300 -0.000 0.000 1.048 188 D CA -0.586 53.414 54.000 -0.001 0.000 0.959 188 D CB 2.216 43.016 40.800 -0.001 0.000 1.408 188 D HN 0.195 nan 8.370 nan 0.000 0.496 189 V N 0.668 120.582 119.914 0.000 0.000 2.357 189 V HA 0.421 4.541 4.120 0.000 0.000 0.284 189 V C 0.460 176.555 176.094 0.002 0.000 1.018 189 V CA -0.799 61.502 62.300 0.001 0.000 0.841 189 V CB 1.067 32.891 31.823 0.002 0.000 0.991 189 V HN 0.598 nan 8.190 nan 0.000 0.437 190 V N 1.666 121.582 119.914 0.002 0.000 2.975 190 V HA 0.680 4.801 4.120 0.000 0.000 0.318 190 V C 0.051 176.149 176.094 0.006 0.000 1.077 190 V CA -0.937 61.365 62.300 0.003 0.000 1.000 190 V CB 1.885 33.709 31.823 0.001 0.000 1.066 190 V HN 0.683 nan 8.190 nan 0.000 0.452 191 E N 1.734 121.938 120.200 0.007 0.000 2.417 191 E HA 0.550 4.900 4.350 0.000 0.000 0.261 191 E C 0.326 176.935 176.600 0.015 0.000 1.000 191 E CA 1.144 57.550 56.400 0.010 0.000 0.919 191 E CB 0.732 30.438 29.700 0.010 0.000 0.955 191 E HN 1.230 nan 8.360 nan 0.000 0.455 192 G N 1.407 110.220 108.800 0.021 0.000 2.430 192 G HA2 0.530 4.490 3.960 0.000 0.000 0.300 192 G HA3 0.530 4.490 3.960 0.000 0.000 0.300 192 G C -1.289 173.636 174.900 0.042 0.000 1.330 192 G CA -0.716 44.403 45.100 0.031 0.000 0.813 192 G HN 0.395 nan 8.290 nan 0.000 0.487 193 M N 0.016 119.651 119.600 0.059 0.000 2.490 193 M HA 0.478 4.958 4.480 0.000 0.000 0.286 193 M C -1.972 174.385 176.300 0.096 0.000 1.185 193 M CA -0.598 54.755 55.300 0.088 0.000 0.912 193 M CB 2.619 35.296 32.600 0.128 0.000 1.744 193 M HN 0.722 nan 8.290 nan 0.000 0.494 194 Q N 3.499 123.354 119.800 0.092 0.000 2.337 194 Q HA 0.712 5.052 4.340 0.000 0.000 0.270 194 Q C -2.080 173.995 176.000 0.125 0.000 1.043 194 Q CA -0.637 55.184 55.803 0.029 0.000 0.794 194 Q CB 1.925 30.651 28.738 -0.020 0.000 1.281 194 Q HN 0.569 nan 8.270 nan 0.000 0.446 195 F N -0.005 119.949 119.950 0.005 0.000 2.603 195 F HA 0.516 5.043 4.527 0.000 0.000 0.317 195 F C -0.453 175.350 175.800 0.006 0.000 1.066 195 F CA -1.190 56.814 58.000 0.007 0.000 0.941 195 F CB 1.145 40.151 39.000 0.010 0.000 1.291 195 F HN 0.330 nan 8.300 nan 0.000 0.472 196 D N 2.868 123.397 120.400 0.214 0.000 2.934 196 D HA 0.144 4.784 4.640 0.000 0.000 0.237 196 D C -0.280 176.087 176.300 0.111 0.000 1.158 196 D CA 0.295 54.349 54.000 0.090 0.000 0.971 196 D CB -0.112 40.739 40.800 0.086 0.000 1.123 196 D HN 0.284 nan 8.370 nan 0.000 0.467 197 R N 0.083 120.610 120.500 0.045 0.000 2.574 197 R HA 0.553 4.893 4.340 0.000 0.000 0.288 197 R C 0.309 176.552 176.300 -0.095 0.000 1.004 197 R CA -0.721 55.413 56.100 0.057 0.000 0.895 197 R CB 2.223 32.694 30.300 0.285 0.000 1.191 197 R HN 0.149 nan 8.270 nan 0.000 0.444 198 G N 0.975 109.707 108.800 -0.113 0.000 2.753 198 G HA2 0.460 4.420 3.960 0.000 0.000 0.285 198 G HA3 0.460 4.420 3.960 0.000 0.000 0.285 198 G C -0.630 174.196 174.900 -0.123 0.000 1.344 198 G CA -0.572 44.390 45.100 -0.231 0.000 1.050 198 G HN 0.444 nan 8.290 nan 0.000 0.532 199 Y N -1.463 118.883 120.300 0.077 0.000 2.511 199 Y HA 0.381 4.931 4.550 0.000 0.000 0.347 199 Y C 1.172 177.178 175.900 0.176 0.000 1.257 199 Y CA -0.872 57.332 58.100 0.173 0.000 1.469 199 Y CB 0.445 39.047 38.460 0.238 0.000 1.353 199 Y HN 0.164 nan 8.280 nan 0.000 0.617 200 L N 1.260 122.787 121.223 0.508 0.000 2.529 200 L HA 0.167 4.507 4.340 0.000 0.000 0.223 200 L C 0.381 177.402 176.870 0.252 0.000 1.113 200 L CA 0.573 55.613 54.840 0.334 0.000 0.861 200 L CB -0.085 42.163 42.059 0.315 0.000 1.012 200 L HN 0.818 nan 8.230 nan 0.000 0.461 201 S N -2.686 113.140 115.700 0.212 0.000 2.536 201 S HA 0.424 4.894 4.470 0.000 0.000 0.271 201 S C -2.463 171.985 174.600 -0.254 0.000 1.134 201 S CA -1.116 57.037 58.200 -0.079 0.000 0.897 201 S CB 1.895 64.918 63.200 -0.295 0.000 1.094 201 S HN -0.273 nan 8.310 nan 0.000 0.473 202 P HA -0.040 nan 4.420 nan 0.000 0.219 202 P C 0.629 177.549 177.300 -0.632 0.000 1.146 202 P CA 1.011 63.716 63.100 -0.657 0.000 0.808 202 P CB -0.220 31.190 31.700 -0.484 0.000 0.779 203 Y N -1.939 118.113 120.300 -0.413 0.000 2.333 203 Y HA -0.133 4.417 4.550 0.000 0.000 0.290 203 Y C 1.903 177.645 175.900 -0.264 0.000 1.144 203 Y CA 0.840 58.736 58.100 -0.339 0.000 1.228 203 Y CB -1.503 36.749 38.460 -0.345 0.000 0.985 203 Y HN -0.067 nan 8.280 nan 0.000 0.542 204 F N -0.172 119.752 119.950 -0.045 0.000 2.546 204 F HA -0.051 4.476 4.527 0.000 0.000 0.298 204 F C 0.995 176.727 175.800 -0.114 0.000 1.120 204 F CA -0.369 57.598 58.000 -0.056 0.000 1.456 204 F CB -1.215 37.765 39.000 -0.033 0.000 1.088 204 F HN -0.126 nan 8.300 nan 0.000 0.572 205 I N 2.447 122.968 120.570 -0.083 0.000 2.664 205 I HA -0.154 4.016 4.170 0.000 0.000 0.284 205 I C 1.024 177.130 176.117 -0.018 0.000 1.154 205 I CA 0.203 61.438 61.300 -0.108 0.000 1.402 205 I CB 0.201 38.066 38.000 -0.225 0.000 1.395 205 I HN 0.144 nan 8.210 nan 0.000 0.545 206 N N 5.476 124.182 118.700 0.010 0.000 2.282 206 N HA 0.003 4.743 4.740 0.000 0.000 0.185 206 N C 0.073 175.585 175.510 0.005 0.000 1.099 206 N CA 0.180 53.240 53.050 0.016 0.000 0.878 206 N CB 0.309 38.812 38.487 0.027 0.000 0.993 206 N HN 0.406 nan 8.380 nan 0.000 0.481 207 K N 1.275 121.675 120.400 -0.000 0.000 2.682 207 K HA 0.273 4.593 4.320 0.000 0.000 0.189 207 K C -2.017 174.579 176.600 -0.007 0.000 1.062 207 K CA -1.782 54.504 56.287 -0.001 0.000 0.997 207 K CB 1.734 34.237 32.500 0.005 0.000 1.405 207 K HN 0.024 nan 8.250 nan 0.000 0.588 208 P HA -0.170 nan 4.420 nan 0.000 0.226 208 P C 0.232 177.524 177.300 -0.013 0.000 1.146 208 P CA 1.134 64.222 63.100 -0.020 0.000 0.773 208 P CB 0.439 32.127 31.700 -0.020 0.000 0.772 209 E N -0.588 119.607 120.200 -0.009 0.000 2.107 209 E HA -0.062 4.288 4.350 0.000 0.000 0.191 209 E C 1.588 178.182 176.600 -0.010 0.000 0.982 209 E CA 1.387 57.781 56.400 -0.010 0.000 0.809 209 E CB -0.947 28.748 29.700 -0.008 0.000 0.756 209 E HN 0.214 nan 8.360 nan 0.000 0.459 210 T N -0.869 113.684 114.554 -0.002 0.000 3.086 210 T HA 0.223 4.573 4.350 0.000 0.000 0.250 210 T C 1.158 175.871 174.700 0.020 0.000 1.074 210 T CA 0.365 62.468 62.100 0.005 0.000 0.988 210 T CB 0.439 69.315 68.868 0.014 0.000 0.988 210 T HN 0.354 nan 8.240 nan 0.000 0.530 211 G N 1.773 110.582 108.800 0.015 0.000 2.283 211 G HA2 -0.066 3.894 3.960 0.000 0.000 0.280 211 G HA3 -0.066 3.894 3.960 0.000 0.000 0.280 211 G C 0.155 175.102 174.900 0.078 0.000 1.029 211 G CA 0.230 45.348 45.100 0.029 0.000 0.840 211 G HN 0.899 nan 8.290 nan 0.000 0.505 212 A N -1.511 121.343 122.820 0.057 0.000 2.346 212 A HA 0.928 5.248 4.320 0.000 0.000 0.313 212 A C -0.238 177.380 177.584 0.056 0.000 1.140 212 A CA -0.313 51.782 52.037 0.095 0.000 0.826 212 A CB 2.061 21.104 19.000 0.072 0.000 1.332 212 A HN 1.132 nan 8.150 nan 0.000 0.457 213 V N 0.913 120.881 119.914 0.090 0.000 2.448 213 V HA 0.514 4.634 4.120 0.000 0.000 0.295 213 V C -0.207 175.913 176.094 0.043 0.000 1.025 213 V CA -0.378 61.961 62.300 0.066 0.000 0.859 213 V CB 1.258 33.145 31.823 0.105 0.000 0.988 213 V HN 0.918 nan 8.190 nan 0.000 0.431 214 E N 4.287 124.501 120.200 0.024 0.000 2.234 214 E HA 0.710 5.060 4.350 0.000 0.000 0.266 214 E C -1.780 174.820 176.600 -0.000 0.000 0.877 214 E CA -0.609 55.797 56.400 0.009 0.000 0.758 214 E CB 1.946 31.650 29.700 0.007 0.000 1.170 214 E HN 0.598 nan 8.360 nan 0.000 0.415 215 L N 2.989 124.206 121.223 -0.010 0.000 2.386 215 L HA 0.500 4.840 4.340 0.000 0.000 0.271 215 L C -0.574 176.278 176.870 -0.030 0.000 0.993 215 L CA -0.785 54.042 54.840 -0.020 0.000 0.819 215 L CB 2.180 44.224 42.059 -0.025 0.000 1.294 215 L HN 0.462 nan 8.230 nan 0.000 0.414 216 E N 1.239 121.416 120.200 -0.038 0.000 2.158 216 E HA 0.332 4.682 4.350 0.000 0.000 0.271 216 E C -0.461 176.091 176.600 -0.080 0.000 0.911 216 E CA -0.585 55.785 56.400 -0.049 0.000 0.767 216 E CB 1.698 31.375 29.700 -0.038 0.000 1.120 216 E HN 0.602 nan 8.360 nan 0.000 0.405 217 S N 2.124 117.766 115.700 -0.096 0.000 3.550 217 S HA -0.126 4.344 4.470 0.000 0.000 0.372 217 S C -2.244 172.208 174.600 -0.246 0.000 0.966 217 S CA 0.269 58.376 58.200 -0.156 0.000 1.229 217 S CB -1.335 61.773 63.200 -0.154 0.000 0.917 217 S HN 0.460 nan 8.310 nan 0.000 0.496 218 P HA 0.554 nan 4.420 nan 0.000 0.282 218 P C -0.074 177.089 177.300 -0.229 0.000 1.259 218 P CA -0.748 62.242 63.100 -0.183 0.000 0.826 218 P CB 0.518 32.179 31.700 -0.064 0.000 1.064 219 F N 0.772 120.719 119.950 -0.004 0.000 2.389 219 F HA 0.326 4.853 4.527 0.000 0.000 0.337 219 F C 0.994 176.793 175.800 -0.002 0.000 1.112 219 F CA 0.034 58.033 58.000 -0.002 0.000 1.192 219 F CB 0.223 39.220 39.000 -0.004 0.000 1.185 219 F HN 0.051 nan 8.300 nan 0.000 0.552 220 I N 4.454 125.158 120.570 0.223 0.000 2.390 220 I HA 0.196 4.366 4.170 0.000 0.000 0.283 220 I C -0.979 175.196 176.117 0.096 0.000 1.016 220 I CA -0.795 60.580 61.300 0.125 0.000 1.151 220 I CB 1.377 39.434 38.000 0.096 0.000 1.293 220 I HN 0.282 nan 8.210 nan 0.000 0.458 221 L N 8.372 129.636 121.223 0.069 0.000 2.361 221 L HA 0.362 4.702 4.340 0.000 0.000 0.278 221 L C -0.720 176.168 176.870 0.029 0.000 1.113 221 L CA 0.288 55.150 54.840 0.036 0.000 0.849 221 L CB 0.385 42.457 42.059 0.021 0.000 1.155 221 L HN 0.460 nan 8.230 nan 0.000 0.452 222 L N 6.817 128.051 121.223 0.017 0.000 2.335 222 L HA 0.620 4.960 4.340 0.000 0.000 0.268 222 L C 0.051 176.921 176.870 -0.001 0.000 1.037 222 L CA -0.302 54.541 54.840 0.005 0.000 0.895 222 L CB 0.844 42.901 42.059 -0.003 0.000 1.266 222 L HN 0.776 nan 8.230 nan 0.000 0.439 223 A N 1.224 124.045 122.820 0.003 0.000 2.271 223 A HA 0.394 4.714 4.320 0.000 0.000 0.317 223 A C -0.277 177.307 177.584 0.001 0.000 1.245 223 A CA -0.464 51.574 52.037 0.003 0.000 0.857 223 A CB 0.698 19.703 19.000 0.009 0.000 1.175 223 A HN 0.633 nan 8.150 nan 0.000 0.512 224 D N 2.254 122.652 120.400 -0.003 0.000 2.943 224 D HA 0.372 5.012 4.640 0.000 0.000 0.249 224 D C -0.015 176.287 176.300 0.003 0.000 1.231 224 D CA 0.142 54.139 54.000 -0.005 0.000 0.979 224 D CB -0.581 40.212 40.800 -0.012 0.000 1.053 224 D HN 0.635 nan 8.370 nan 0.000 0.504 225 K N -1.116 119.291 120.400 0.011 0.000 2.772 225 K HA 0.296 4.616 4.320 0.000 0.000 0.292 225 K C -1.263 175.351 176.600 0.024 0.000 1.049 225 K CA -1.165 55.132 56.287 0.016 0.000 0.846 225 K CB 0.659 33.167 32.500 0.013 0.000 1.514 225 K HN -0.205 nan 8.250 nan 0.000 0.373 226 K N 1.203 121.619 120.400 0.027 0.000 2.276 226 K HA 0.353 4.673 4.320 0.000 0.000 0.283 226 K C -0.551 176.068 176.600 0.031 0.000 1.044 226 K CA -0.383 55.924 56.287 0.033 0.000 0.944 226 K CB 0.641 33.161 32.500 0.033 0.000 1.012 226 K HN 0.373 nan 8.250 nan 0.000 0.472 227 I N 2.593 123.186 120.570 0.037 0.000 2.306 227 I HA 0.043 4.213 4.170 0.000 0.000 0.288 227 I C 0.571 176.711 176.117 0.040 0.000 1.036 227 I CA 0.035 61.356 61.300 0.036 0.000 1.221 227 I CB 1.488 39.512 38.000 0.039 0.000 1.385 227 I HN 0.666 nan 8.210 nan 0.000 0.472 228 S N 3.560 119.280 115.700 0.032 0.000 2.545 228 S HA 0.185 4.655 4.470 0.000 0.000 0.232 228 S C 0.692 175.309 174.600 0.029 0.000 1.070 228 S CA -0.042 58.177 58.200 0.032 0.000 0.923 228 S CB 0.228 63.444 63.200 0.026 0.000 0.806 228 S HN 0.591 nan 8.310 nan 0.000 0.506 229 N N 1.785 120.500 118.700 0.024 0.000 2.456 229 N HA 0.293 5.033 4.740 0.000 0.000 0.288 229 N C 0.542 176.065 175.510 0.022 0.000 1.059 229 N CA -0.151 52.912 53.050 0.021 0.000 0.946 229 N CB 1.730 40.226 38.487 0.015 0.000 1.150 229 N HN 0.108 nan 8.380 nan 0.000 0.479 230 I N 2.507 123.090 120.570 0.022 0.000 2.315 230 I HA -0.221 3.949 4.170 0.000 0.000 0.248 230 I C 2.091 178.216 176.117 0.015 0.000 1.117 230 I CA 1.067 62.380 61.300 0.022 0.000 1.404 230 I CB 0.150 38.163 38.000 0.022 0.000 1.071 230 I HN 0.493 nan 8.210 nan 0.000 0.419 231 R N 0.847 121.353 120.500 0.011 0.000 2.159 231 R HA -0.286 4.054 4.340 0.000 0.000 0.249 231 R C 2.001 178.304 176.300 0.005 0.000 1.136 231 R CA 2.605 58.709 56.100 0.007 0.000 0.951 231 R CB -0.577 29.727 30.300 0.007 0.000 0.876 231 R HN 0.579 nan 8.270 nan 0.000 0.440 232 E N -0.348 119.856 120.200 0.007 0.000 2.118 232 E HA -0.194 4.156 4.350 0.000 0.000 0.195 232 E C 2.021 178.622 176.600 0.002 0.000 0.992 232 E CA 1.109 57.512 56.400 0.004 0.000 0.804 232 E CB -0.059 29.646 29.700 0.007 0.000 0.741 232 E HN 0.292 nan 8.360 nan 0.000 0.458 233 M N 0.349 119.953 119.600 0.006 0.000 2.236 233 M HA -0.018 4.462 4.480 0.000 0.000 0.266 233 M C 2.361 178.661 176.300 -0.001 0.000 1.070 233 M CA 0.924 56.227 55.300 0.004 0.000 1.137 233 M CB -0.808 31.800 32.600 0.014 0.000 1.378 233 M HN 0.140 nan 8.290 nan 0.000 0.426 234 L N 0.650 121.874 121.223 0.001 0.000 2.040 234 L HA -0.285 4.055 4.340 0.000 0.000 0.228 234 L C -0.271 176.594 176.870 -0.009 0.000 1.092 234 L CA 2.192 57.032 54.840 -0.001 0.000 0.805 234 L CB -2.628 39.431 42.059 0.000 0.000 0.905 234 L HN 0.194 nan 8.230 nan 0.000 0.443 235 P HA -0.119 nan 4.420 nan 0.000 0.217 235 P C 1.834 179.114 177.300 -0.033 0.000 1.150 235 P CA 1.490 64.578 63.100 -0.021 0.000 0.832 235 P CB 0.007 31.695 31.700 -0.021 0.000 0.787 236 V N 0.129 120.023 119.914 -0.035 0.000 2.453 236 V HA -0.163 3.957 4.120 0.000 0.000 0.247 236 V C 2.827 178.892 176.094 -0.048 0.000 1.048 236 V CA 1.254 63.522 62.300 -0.053 0.000 1.049 236 V CB -1.153 30.642 31.823 -0.048 0.000 0.672 236 V HN -0.002 nan 8.190 nan 0.000 0.457 237 L N -0.135 121.075 121.223 -0.022 0.000 2.046 237 L HA -0.195 4.145 4.340 0.000 0.000 0.208 237 L C 2.588 179.455 176.870 -0.006 0.000 1.077 237 L CA 1.787 56.623 54.840 -0.007 0.000 0.747 237 L CB -0.571 41.490 42.059 0.005 0.000 0.896 237 L HN 0.393 nan 8.230 nan 0.000 0.432 238 E N 0.060 120.253 120.200 -0.012 0.000 2.150 238 E HA -0.157 4.193 4.350 0.000 0.000 0.193 238 E C 2.285 178.873 176.600 -0.019 0.000 0.985 238 E CA 0.980 57.375 56.400 -0.009 0.000 0.814 238 E CB -0.152 29.542 29.700 -0.010 0.000 0.752 238 E HN 0.479 nan 8.360 nan 0.000 0.466 239 A N 0.972 123.766 122.820 -0.043 0.000 1.933 239 A HA -0.130 4.190 4.320 0.000 0.000 0.218 239 A C 2.467 180.003 177.584 -0.079 0.000 1.175 239 A CA 1.069 53.063 52.037 -0.071 0.000 0.628 239 A CB -0.510 18.424 19.000 -0.110 0.000 0.814 239 A HN 0.118 nan 8.150 nan 0.000 0.444 240 V N -0.193 119.680 119.914 -0.069 0.000 2.379 240 V HA -0.189 3.931 4.120 0.000 0.000 0.245 240 V C 3.035 179.177 176.094 0.080 0.000 1.044 240 V CA 1.640 63.946 62.300 0.010 0.000 1.036 240 V CB -1.266 30.588 31.823 0.052 0.000 0.664 240 V HN 0.599 nan 8.190 nan 0.000 0.453 241 A N -0.237 122.608 122.820 0.042 0.000 1.917 241 A HA -0.302 4.018 4.320 0.000 0.000 0.219 241 A C 2.337 179.947 177.584 0.044 0.000 1.182 241 A CA 2.297 54.359 52.037 0.042 0.000 0.633 241 A CB -0.495 18.520 19.000 0.024 0.000 0.819 241 A HN 0.513 nan 8.150 nan 0.000 0.448 242 K N -0.801 119.619 120.400 0.034 0.000 2.057 242 K HA -0.030 4.290 4.320 0.000 0.000 0.206 242 K C 2.071 178.705 176.600 0.056 0.000 1.050 242 K CA 1.033 57.339 56.287 0.032 0.000 0.935 242 K CB -0.258 32.251 32.500 0.014 0.000 0.715 242 K HN 0.446 nan 8.250 nan 0.000 0.439 243 A N 0.327 123.203 122.820 0.094 0.000 2.209 243 A HA 0.069 4.389 4.320 0.000 0.000 0.212 243 A C 1.311 178.971 177.584 0.126 0.000 1.158 243 A CA 1.023 53.150 52.037 0.150 0.000 0.742 243 A CB -0.544 18.645 19.000 0.316 0.000 0.790 243 A HN 0.465 nan 8.150 nan 0.000 0.472 244 G N -0.691 108.167 108.800 0.097 0.000 2.225 244 G HA2 -0.286 3.674 3.960 0.000 0.000 0.267 244 G HA3 -0.286 3.674 3.960 0.000 0.000 0.267 244 G C 0.127 175.059 174.900 0.053 0.000 1.024 244 G CA 0.934 46.071 45.100 0.062 0.000 0.784 244 G HN 0.625 nan 8.290 nan 0.000 0.507 245 K N 0.341 120.797 120.400 0.093 0.000 2.221 245 K HA 0.596 4.917 4.320 0.000 0.000 0.243 245 K C -2.322 174.315 176.600 0.063 0.000 0.968 245 K CA -2.042 54.259 56.287 0.022 0.000 0.846 245 K CB 2.349 34.764 32.500 -0.141 0.000 1.141 245 K HN 0.042 nan 8.250 nan 0.000 0.434 246 P HA 0.185 nan 4.420 nan 0.000 0.276 246 P C -1.295 176.040 177.300 0.058 0.000 1.244 246 P CA -0.608 62.507 63.100 0.024 0.000 0.801 246 P CB 0.710 32.403 31.700 -0.011 0.000 1.006 247 L N 2.370 123.625 121.223 0.052 0.000 2.356 247 L HA 0.486 4.826 4.340 0.000 0.000 0.277 247 L C -1.204 175.667 176.870 0.001 0.000 0.996 247 L CA -0.976 53.907 54.840 0.071 0.000 0.822 247 L CB 1.348 43.453 42.059 0.077 0.000 1.256 247 L HN 0.155 nan 8.230 nan 0.000 0.413 248 L N 6.482 127.718 121.223 0.020 0.000 2.257 248 L HA 0.524 4.864 4.340 0.000 0.000 0.290 248 L C -0.847 176.032 176.870 0.016 0.000 1.044 248 L CA -0.124 54.712 54.840 -0.005 0.000 0.810 248 L CB 0.669 42.741 42.059 0.022 0.000 1.193 248 L HN 0.426 nan 8.230 nan 0.000 0.425 249 I N 7.212 127.774 120.570 -0.015 0.000 2.322 249 I HA 0.190 4.360 4.170 0.000 0.000 0.292 249 I C 0.128 176.272 176.117 0.045 0.000 1.060 249 I CA -0.026 61.281 61.300 0.013 0.000 1.309 249 I CB 0.355 38.355 38.000 0.000 0.000 1.415 249 I HN 0.536 nan 8.210 nan 0.000 0.492 250 I N 6.285 126.891 120.570 0.060 0.000 2.347 250 I HA 0.453 4.623 4.170 0.000 0.000 0.283 250 I C 0.508 176.649 176.117 0.040 0.000 1.058 250 I CA -0.201 61.143 61.300 0.074 0.000 1.202 250 I CB 0.821 38.864 38.000 0.072 0.000 1.386 250 I HN 0.624 nan 8.210 nan 0.000 0.475 251 A N 4.427 127.277 122.820 0.049 0.000 2.313 251 A HA 0.403 4.723 4.320 0.000 0.000 0.323 251 A C 1.085 178.693 177.584 0.040 0.000 1.133 251 A CA -0.544 51.515 52.037 0.037 0.000 0.847 251 A CB 1.196 20.221 19.000 0.043 0.000 1.308 251 A HN 0.721 nan 8.150 nan 0.000 0.475 252 E N -0.699 119.520 120.200 0.033 0.000 2.160 252 E HA -0.166 4.184 4.350 0.000 0.000 0.195 252 E C -0.412 176.221 176.600 0.055 0.000 0.991 252 E CA 1.651 58.075 56.400 0.039 0.000 0.810 252 E CB 0.133 29.854 29.700 0.035 0.000 0.742 252 E HN 0.637 nan 8.360 nan 0.000 0.466 253 D N -2.205 118.229 120.400 0.057 0.000 2.728 253 D HA 0.140 4.780 4.640 0.000 0.000 0.249 253 D C -1.950 174.393 176.300 0.070 0.000 1.225 253 D CA -0.512 53.529 54.000 0.068 0.000 0.748 253 D CB 1.865 42.701 40.800 0.061 0.000 1.326 253 D HN -0.145 nan 8.370 nan 0.000 0.426 254 V N 2.478 122.444 119.914 0.088 0.000 2.349 254 V HA 0.463 4.583 4.120 0.000 0.000 0.284 254 V C 0.108 176.257 176.094 0.092 0.000 1.014 254 V CA -0.623 61.732 62.300 0.093 0.000 0.826 254 V CB 1.279 33.175 31.823 0.121 0.000 1.009 254 V HN 0.423 nan 8.190 nan 0.000 0.431 255 E N 2.403 122.646 120.200 0.071 0.000 2.254 255 E HA 0.564 4.914 4.350 0.000 0.000 0.261 255 E C 1.336 177.970 176.600 0.058 0.000 1.051 255 E CA -0.051 56.385 56.400 0.061 0.000 0.902 255 E CB 1.400 31.128 29.700 0.046 0.000 1.168 255 E HN 0.687 nan 8.360 nan 0.000 0.423 256 G N 1.445 110.274 108.800 0.048 0.000 3.903 256 G HA2 -0.469 3.491 3.960 0.000 0.000 0.260 256 G HA3 -0.469 3.491 3.960 0.000 0.000 0.260 256 G C 1.240 176.163 174.900 0.039 0.000 0.882 256 G CA 1.389 46.513 45.100 0.039 0.000 0.749 256 G HN 0.688 nan 8.290 nan 0.000 1.415 257 E N 0.910 121.130 120.200 0.032 0.000 2.068 257 E HA -0.250 4.100 4.350 0.000 0.000 0.207 257 E C 2.992 179.615 176.600 0.038 0.000 1.032 257 E CA 2.256 58.673 56.400 0.029 0.000 0.839 257 E CB -0.702 29.012 29.700 0.024 0.000 0.758 257 E HN 0.521 nan 8.360 nan 0.000 0.457 258 A N 0.709 123.557 122.820 0.047 0.000 1.898 258 A HA -0.141 4.179 4.320 0.000 0.000 0.216 258 A C 2.258 179.893 177.584 0.085 0.000 1.181 258 A CA 1.314 53.385 52.037 0.058 0.000 0.620 258 A CB -0.643 18.390 19.000 0.055 0.000 0.819 258 A HN 0.316 nan 8.150 nan 0.000 0.442 259 L N -0.048 121.234 121.223 0.099 0.000 1.994 259 L HA -0.089 4.251 4.340 0.000 0.000 0.208 259 L C 2.759 179.692 176.870 0.104 0.000 1.071 259 L CA 2.263 57.187 54.840 0.140 0.000 0.745 259 L CB -0.850 41.288 42.059 0.131 0.000 0.892 259 L HN 0.358 nan 8.230 nan 0.000 0.431 260 A N -1.689 121.165 122.820 0.057 0.000 1.958 260 A HA -0.285 4.035 4.320 0.000 0.000 0.221 260 A C 2.275 179.869 177.584 0.017 0.000 1.178 260 A CA 2.639 54.688 52.037 0.020 0.000 0.642 260 A CB -1.296 17.710 19.000 0.010 0.000 0.816 260 A HN 0.563 nan 8.150 nan 0.000 0.453 261 T N 0.195 114.772 114.554 0.039 0.000 2.770 261 T HA -0.008 4.342 4.350 0.000 0.000 0.263 261 T C 1.812 176.552 174.700 0.066 0.000 1.039 261 T CA 1.305 63.428 62.100 0.038 0.000 1.142 261 T CB -0.353 68.537 68.868 0.036 0.000 0.868 261 T HN 0.384 nan 8.240 nan 0.000 0.435 262 L N 0.864 122.158 121.223 0.118 0.000 2.079 262 L HA -0.102 4.238 4.340 0.000 0.000 0.210 262 L C 2.647 179.671 176.870 0.257 0.000 1.081 262 L CA 0.874 55.831 54.840 0.196 0.000 0.752 262 L CB -0.809 41.412 42.059 0.271 0.000 0.896 262 L HN 0.147 nan 8.230 nan 0.000 0.433 263 V N -0.593 119.417 119.914 0.159 0.000 2.261 263 V HA -0.248 3.872 4.120 0.000 0.000 0.246 263 V C 2.416 178.479 176.094 -0.052 0.000 1.047 263 V CA 1.670 63.963 62.300 -0.012 0.000 1.015 263 V CB -0.281 31.446 31.823 -0.159 0.000 0.642 263 V HN 0.203 nan 8.190 nan 0.000 0.446 264 V N 0.456 120.337 119.914 -0.055 0.000 2.490 264 V HA -0.254 3.866 4.120 0.000 0.000 0.250 264 V C 1.942 178.024 176.094 -0.020 0.000 1.061 264 V CA 2.315 64.576 62.300 -0.065 0.000 1.064 264 V CB -0.991 30.799 31.823 -0.055 0.000 0.670 264 V HN 0.632 nan 8.190 nan 0.000 0.461 265 N N -0.062 118.651 118.700 0.022 0.000 2.395 265 N HA -0.091 4.649 4.740 0.000 0.000 0.175 265 N C 1.838 177.378 175.510 0.049 0.000 1.029 265 N CA 1.249 54.319 53.050 0.033 0.000 0.897 265 N CB 0.066 38.577 38.487 0.039 0.000 0.991 265 N HN 0.637 nan 8.380 nan 0.000 0.441 266 T N -1.470 113.137 114.554 0.088 0.000 3.088 266 T HA 0.065 4.416 4.350 0.000 0.000 0.259 266 T C 1.709 176.450 174.700 0.068 0.000 1.122 266 T CA 0.249 62.410 62.100 0.101 0.000 1.095 266 T CB 0.054 69.039 68.868 0.194 0.000 0.930 266 T HN -0.030 nan 8.240 nan 0.000 0.508 267 M N 1.273 120.890 119.600 0.028 0.000 2.200 267 M HA 0.249 4.729 4.480 0.000 0.000 0.265 267 M C 1.916 178.208 176.300 -0.013 0.000 1.066 267 M CA 1.248 56.539 55.300 -0.015 0.000 1.127 267 M CB -0.118 32.432 32.600 -0.084 0.000 1.379 267 M HN 0.068 nan 8.290 nan 0.000 0.420 268 R N -0.795 119.699 120.500 -0.009 0.000 2.356 268 R HA 0.332 4.672 4.340 0.000 0.000 0.234 268 R C 1.179 177.480 176.300 0.002 0.000 0.929 268 R CA 0.536 56.631 56.100 -0.009 0.000 1.084 268 R CB -0.229 30.064 30.300 -0.011 0.000 1.105 268 R HN 0.584 nan 8.270 nan 0.000 0.515 269 G N 1.494 110.300 108.800 0.011 0.000 2.302 269 G HA2 -0.383 3.577 3.960 0.000 0.000 0.263 269 G HA3 -0.383 3.577 3.960 0.000 0.000 0.263 269 G C 1.006 175.916 174.900 0.017 0.000 0.995 269 G CA 0.662 45.771 45.100 0.014 0.000 0.622 269 G HN 0.331 nan 8.290 nan 0.000 0.538 270 I N -0.180 120.400 120.570 0.015 0.000 2.094 270 I HA -0.206 3.964 4.170 0.000 0.000 0.236 270 I C 1.216 177.346 176.117 0.022 0.000 1.016 270 I CA 2.168 63.478 61.300 0.016 0.000 1.294 270 I CB -0.593 37.416 38.000 0.015 0.000 1.006 270 I HN 0.177 nan 8.210 nan 0.000 0.397 271 V N -0.103 119.828 119.914 0.029 0.000 2.841 271 V HA 0.273 4.393 4.120 0.000 0.000 0.310 271 V C -0.688 175.427 176.094 0.036 0.000 1.090 271 V CA -1.030 61.289 62.300 0.032 0.000 0.930 271 V CB 1.880 33.722 31.823 0.032 0.000 1.014 271 V HN 0.092 nan 8.190 nan 0.000 0.425 272 K N 2.849 123.267 120.400 0.030 0.000 2.219 272 K HA 0.582 4.902 4.320 0.000 0.000 0.280 272 K C -0.821 175.777 176.600 -0.004 0.000 1.104 272 K CA 0.072 56.373 56.287 0.023 0.000 0.925 272 K CB 0.879 33.389 32.500 0.017 0.000 1.261 272 K HN 0.484 nan 8.250 nan 0.000 0.445 273 V N 1.528 121.425 119.914 -0.028 0.000 2.656 273 V HA 0.813 4.933 4.120 0.000 0.000 0.307 273 V C -0.596 175.261 176.094 -0.395 0.000 1.051 273 V CA -1.117 61.110 62.300 -0.122 0.000 0.893 273 V CB 1.889 33.673 31.823 -0.064 0.000 0.999 273 V HN 0.688 nan 8.190 nan 0.000 0.426 274 A N 3.081 125.589 122.820 -0.520 0.000 2.414 274 A HA 0.981 5.301 4.320 0.000 0.000 0.306 274 A C -0.470 176.741 177.584 -0.622 0.000 1.054 274 A CA -0.347 51.069 52.037 -1.035 0.000 0.724 274 A CB 1.823 20.510 19.000 -0.522 0.000 1.267 274 A HN 1.473 nan 8.150 nan 0.000 0.418 275 A N 1.300 123.737 122.820 -0.638 0.000 2.331 275 A HA 0.761 5.081 4.320 0.000 0.000 0.320 275 A C -0.219 177.421 177.584 0.092 0.000 1.138 275 A CA -0.188 51.787 52.037 -0.104 0.000 0.790 275 A CB 0.938 19.959 19.000 0.035 0.000 1.206 275 A HN 2.205 nan 8.150 nan 0.000 0.470 276 V N -0.016 119.964 119.914 0.110 0.000 2.864 276 V HA 0.613 4.733 4.120 0.000 0.000 0.314 276 V C -0.225 175.969 176.094 0.168 0.000 1.073 276 V CA -1.240 61.158 62.300 0.163 0.000 0.956 276 V CB 1.445 33.376 31.823 0.179 0.000 1.023 276 V HN 0.845 nan 8.190 nan 0.000 0.435 277 K N 2.078 122.575 120.400 0.163 0.000 2.380 277 K HA 0.541 4.861 4.320 0.000 0.000 0.267 277 K C 0.441 177.133 176.600 0.153 0.000 0.990 277 K CA 0.380 56.749 56.287 0.137 0.000 0.946 277 K CB 0.900 33.469 32.500 0.116 0.000 0.937 277 K HN 1.093 nan 8.250 nan 0.000 0.491 278 A N 4.049 126.909 122.820 0.066 0.000 2.407 278 A HA 0.251 4.571 4.320 0.000 0.000 0.248 278 A C -2.054 175.511 177.584 -0.031 0.000 1.082 278 A CA -1.261 50.751 52.037 -0.041 0.000 0.785 278 A CB -0.265 18.701 19.000 -0.057 0.000 1.020 278 A HN 0.453 nan 8.150 nan 0.000 0.489 279 P HA 0.374 nan 4.420 nan 0.000 0.272 279 P C 0.668 177.969 177.300 0.003 0.000 1.223 279 P CA 1.425 64.497 63.100 -0.047 0.000 0.784 279 P CB 0.489 32.066 31.700 -0.205 0.000 0.923 280 G N 1.483 110.338 108.800 0.093 0.000 2.796 280 G HA2 -0.038 3.922 3.960 0.000 0.000 0.226 280 G HA3 -0.038 3.922 3.960 0.000 0.000 0.226 280 G C -0.853 174.189 174.900 0.236 0.000 1.381 280 G CA -0.070 45.117 45.100 0.146 0.000 0.867 280 G HN 0.729 nan 8.290 nan 0.000 0.552 281 F N -1.795 118.167 119.950 0.021 0.000 2.629 281 F HA 0.845 5.372 4.527 0.000 0.000 0.316 281 F C 1.054 176.866 175.800 0.021 0.000 1.081 281 F CA 0.141 58.153 58.000 0.020 0.000 0.954 281 F CB 1.038 40.055 39.000 0.027 0.000 1.337 281 F HN 2.454 nan 8.300 nan 0.000 0.474 282 G N 1.574 110.362 108.800 -0.020 0.000 2.596 282 G HA2 -0.331 3.629 3.960 0.000 0.000 0.295 282 G HA3 -0.331 3.629 3.960 0.000 0.000 0.295 282 G C 0.425 175.240 174.900 -0.142 0.000 1.240 282 G CA 0.738 45.768 45.100 -0.117 0.000 0.985 282 G HN 0.851 nan 8.290 nan 0.000 0.555 283 D N 1.196 121.496 120.400 -0.166 0.000 2.087 283 D HA -0.121 4.519 4.640 0.000 0.000 0.192 283 D C 2.495 178.720 176.300 -0.125 0.000 0.993 283 D CA 2.044 55.974 54.000 -0.118 0.000 0.828 283 D CB -0.381 40.360 40.800 -0.099 0.000 0.968 283 D HN 0.679 nan 8.370 nan 0.000 0.448 284 R N 1.286 121.684 120.500 -0.170 0.000 2.249 284 R HA -0.072 4.269 4.340 0.000 0.000 0.230 284 R C 2.035 178.265 176.300 -0.118 0.000 1.121 284 R CA 0.992 57.007 56.100 -0.142 0.000 0.997 284 R CB -0.649 29.556 30.300 -0.158 0.000 0.867 284 R HN 0.135 nan 8.270 nan 0.000 0.465 285 R N 1.608 122.039 120.500 -0.115 0.000 2.073 285 R HA -0.103 4.237 4.340 0.000 0.000 0.234 285 R C 1.420 177.675 176.300 -0.074 0.000 1.134 285 R CA 1.848 57.903 56.100 -0.076 0.000 0.952 285 R CB -0.065 30.215 30.300 -0.035 0.000 0.850 285 R HN 0.320 nan 8.270 nan 0.000 0.433 286 K N 0.218 120.580 120.400 -0.064 0.000 2.002 286 K HA -0.092 4.228 4.320 0.000 0.000 0.209 286 K C 2.190 178.752 176.600 -0.062 0.000 1.048 286 K CA 1.568 57.822 56.287 -0.055 0.000 0.930 286 K CB -0.272 32.202 32.500 -0.044 0.000 0.714 286 K HN 0.228 nan 8.250 nan 0.000 0.438 287 A N 1.279 124.060 122.820 -0.066 0.000 1.940 287 A HA -0.200 4.120 4.320 0.000 0.000 0.219 287 A C 2.153 179.693 177.584 -0.073 0.000 1.176 287 A CA 1.751 53.750 52.037 -0.064 0.000 0.631 287 A CB -0.512 18.448 19.000 -0.065 0.000 0.814 287 A HN 0.221 nan 8.150 nan 0.000 0.446 288 M N -1.208 118.338 119.600 -0.090 0.000 2.156 288 M HA 0.016 4.496 4.480 0.000 0.000 0.264 288 M C 2.204 178.420 176.300 -0.139 0.000 1.067 288 M CA 0.999 56.231 55.300 -0.114 0.000 1.131 288 M CB -0.334 32.188 32.600 -0.131 0.000 1.368 288 M HN 0.426 nan 8.290 nan 0.000 0.416 289 L N 0.218 121.363 121.223 -0.130 0.000 2.043 289 L HA -0.288 4.052 4.340 0.000 0.000 0.212 289 L C 2.633 179.450 176.870 -0.087 0.000 1.075 289 L CA 1.506 56.272 54.840 -0.123 0.000 0.752 289 L CB -0.330 41.676 42.059 -0.087 0.000 0.891 289 L HN 0.335 nan 8.230 nan 0.000 0.432 290 Q N 0.053 119.812 119.800 -0.068 0.000 2.119 290 Q HA -0.221 4.119 4.340 0.000 0.000 0.201 290 Q C 1.668 177.642 176.000 -0.045 0.000 0.972 290 Q CA 1.806 57.581 55.803 -0.048 0.000 0.847 290 Q CB -0.171 28.543 28.738 -0.040 0.000 0.903 290 Q HN 0.430 nan 8.270 nan 0.000 0.433 291 D N -0.329 120.037 120.400 -0.056 0.000 2.149 291 D HA -0.145 4.495 4.640 0.000 0.000 0.198 291 D C 1.795 178.074 176.300 -0.036 0.000 0.990 291 D CA 1.204 55.177 54.000 -0.044 0.000 0.839 291 D CB -0.092 40.677 40.800 -0.051 0.000 0.948 291 D HN 0.385 nan 8.370 nan 0.000 0.460 292 I N 0.972 121.508 120.570 -0.056 0.000 2.233 292 I HA -0.194 3.976 4.170 0.000 0.000 0.243 292 I C 2.525 178.636 176.117 -0.010 0.000 1.093 292 I CA 0.752 62.031 61.300 -0.035 0.000 1.380 292 I CB -0.257 37.695 38.000 -0.080 0.000 1.067 292 I HN -0.091 nan 8.210 nan 0.000 0.413 293 A N 0.811 123.620 122.820 -0.019 0.000 1.869 293 A HA -0.281 4.039 4.320 0.000 0.000 0.218 293 A C 2.389 179.974 177.584 0.003 0.000 1.203 293 A CA 2.881 54.916 52.037 -0.004 0.000 0.638 293 A CB -1.360 17.633 19.000 -0.012 0.000 0.831 293 A HN 0.394 nan 8.150 nan 0.000 0.450 294 T N 0.189 114.741 114.554 -0.004 0.000 2.737 294 T HA -0.141 4.209 4.350 0.000 0.000 0.269 294 T C 1.788 176.492 174.700 0.006 0.000 1.040 294 T CA 1.355 63.455 62.100 -0.001 0.000 1.142 294 T CB -0.288 68.576 68.868 -0.007 0.000 0.861 294 T HN 0.299 nan 8.240 nan 0.000 0.456 295 L N 1.661 122.890 121.223 0.009 0.000 2.156 295 L HA -0.025 4.315 4.340 0.000 0.000 0.208 295 L C 2.284 179.167 176.870 0.022 0.000 1.095 295 L CA 2.094 56.944 54.840 0.017 0.000 0.770 295 L CB -1.138 40.935 42.059 0.023 0.000 0.914 295 L HN 0.456 nan 8.230 nan 0.000 0.439 296 T N -4.616 109.955 114.554 0.027 0.000 3.054 296 T HA 0.266 4.616 4.350 0.000 0.000 0.255 296 T C 1.253 175.977 174.700 0.039 0.000 1.035 296 T CA 0.369 62.490 62.100 0.036 0.000 0.941 296 T CB 0.173 69.069 68.868 0.047 0.000 1.026 296 T HN 0.454 nan 8.240 nan 0.000 0.533 297 G N 0.737 109.555 108.800 0.030 0.000 2.198 297 G HA2 -0.030 3.930 3.960 0.000 0.000 0.260 297 G HA3 -0.030 3.930 3.960 0.000 0.000 0.260 297 G C 0.419 175.340 174.900 0.036 0.000 1.025 297 G CA -0.092 45.026 45.100 0.030 0.000 0.769 297 G HN 1.014 nan 8.290 nan 0.000 0.507 298 G N -1.689 107.132 108.800 0.033 0.000 2.568 298 G HA2 0.751 4.711 3.960 0.000 0.000 0.293 298 G HA3 0.751 4.711 3.960 0.000 0.000 0.293 298 G C -0.372 174.536 174.900 0.013 0.000 1.347 298 G CA 0.260 45.378 45.100 0.031 0.000 1.039 298 G HN 0.732 nan 8.290 nan 0.000 0.523 299 T N 0.029 114.588 114.554 0.007 0.000 2.937 299 T HA 0.359 4.709 4.350 0.000 0.000 0.297 299 T C -0.238 174.459 174.700 -0.006 0.000 0.991 299 T CA -0.308 61.791 62.100 -0.002 0.000 0.990 299 T CB 1.659 70.524 68.868 -0.005 0.000 0.991 299 T HN 0.359 nan 8.240 nan 0.000 0.440 300 V N 4.800 124.707 119.914 -0.010 0.000 2.493 300 V HA 0.136 4.256 4.120 0.000 0.000 0.292 300 V C 0.494 176.581 176.094 -0.011 0.000 1.016 300 V CA 0.096 62.388 62.300 -0.013 0.000 1.097 300 V CB -0.160 31.651 31.823 -0.019 0.000 0.947 300 V HN 0.763 nan 8.190 nan 0.000 0.479 301 I N 5.786 126.350 120.570 -0.010 0.000 2.268 301 I HA 0.218 4.388 4.170 0.000 0.000 0.290 301 I C 0.537 176.649 176.117 -0.007 0.000 1.125 301 I CA 0.190 61.485 61.300 -0.009 0.000 1.236 301 I CB 0.326 38.321 38.000 -0.009 0.000 1.469 301 I HN 0.702 nan 8.210 nan 0.000 0.512 302 S N 2.769 118.464 115.700 -0.008 0.000 2.509 302 S HA 0.377 4.847 4.470 0.000 0.000 0.297 302 S C 0.591 175.188 174.600 -0.005 0.000 1.118 302 S CA -0.852 57.344 58.200 -0.006 0.000 1.074 302 S CB 2.115 65.309 63.200 -0.009 0.000 1.038 302 S HN 0.537 nan 8.310 nan 0.000 0.498 303 E N 1.108 121.307 120.200 -0.002 0.000 2.418 303 E HA -0.105 4.245 4.350 0.000 0.000 0.197 303 E C 1.222 177.821 176.600 -0.002 0.000 1.026 303 E CA 0.653 57.053 56.400 -0.001 0.000 0.862 303 E CB -0.011 29.690 29.700 0.002 0.000 0.799 303 E HN 0.790 nan 8.360 nan 0.000 0.518 304 E N 0.543 120.741 120.200 -0.003 0.000 2.110 304 E HA -0.137 4.213 4.350 0.000 0.000 0.193 304 E C 1.531 178.129 176.600 -0.004 0.000 0.988 304 E CA 0.809 57.207 56.400 -0.004 0.000 0.804 304 E CB -0.007 29.690 29.700 -0.005 0.000 0.745 304 E HN 0.326 nan 8.360 nan 0.000 0.458 305 I N 0.139 120.705 120.570 -0.006 0.000 3.810 305 I HA 0.153 4.323 4.170 0.000 0.000 0.322 305 I C 0.941 177.055 176.117 -0.005 0.000 1.288 305 I CA 0.079 61.375 61.300 -0.006 0.000 1.143 305 I CB -0.058 37.937 38.000 -0.007 0.000 1.012 305 I HN 0.112 nan 8.210 nan 0.000 0.423 306 G N 1.964 110.762 108.800 -0.004 0.000 2.246 306 G HA2 -0.279 3.681 3.960 0.000 0.000 0.273 306 G HA3 -0.279 3.681 3.960 0.000 0.000 0.273 306 G C 0.061 174.958 174.900 -0.005 0.000 1.055 306 G CA -0.079 45.019 45.100 -0.004 0.000 0.851 306 G HN 0.358 nan 8.290 nan 0.000 0.500 307 M N 0.069 119.666 119.600 -0.005 0.000 2.300 307 M HA 0.488 4.968 4.480 0.000 0.000 0.348 307 M C 0.318 176.614 176.300 -0.006 0.000 1.151 307 M CA -0.317 54.979 55.300 -0.007 0.000 1.046 307 M CB 1.428 34.023 32.600 -0.008 0.000 1.647 307 M HN 0.239 nan 8.290 nan 0.000 0.451 308 E N 1.908 122.103 120.200 -0.007 0.000 2.222 308 E HA 0.321 4.671 4.350 0.000 0.000 0.272 308 E C 0.280 176.875 176.600 -0.009 0.000 0.982 308 E CA -0.568 55.829 56.400 -0.006 0.000 0.842 308 E CB 1.992 31.689 29.700 -0.006 0.000 1.144 308 E HN 0.671 nan 8.360 nan 0.000 0.397 309 L N 1.366 122.584 121.223 -0.007 0.000 2.291 309 L HA -0.124 4.216 4.340 0.000 0.000 0.214 309 L C 1.627 178.488 176.870 -0.014 0.000 1.120 309 L CA 0.904 55.739 54.840 -0.010 0.000 0.799 309 L CB -0.161 41.895 42.059 -0.004 0.000 0.925 309 L HN 0.540 nan 8.230 nan 0.000 0.446 310 E N 0.527 120.721 120.200 -0.011 0.000 2.106 310 E HA -0.135 4.215 4.350 0.000 0.000 0.192 310 E C 0.912 177.501 176.600 -0.018 0.000 0.984 310 E CA 0.996 57.388 56.400 -0.013 0.000 0.806 310 E CB 0.033 29.728 29.700 -0.009 0.000 0.750 310 E HN 0.258 nan 8.360 nan 0.000 0.458 311 K N 0.412 120.802 120.400 -0.017 0.000 3.129 311 K HA 0.441 4.761 4.320 0.000 0.000 0.241 311 K C -0.881 175.704 176.600 -0.024 0.000 1.239 311 K CA -0.259 56.016 56.287 -0.019 0.000 1.239 311 K CB 0.946 33.437 32.500 -0.015 0.000 1.347 311 K HN -0.024 nan 8.250 nan 0.000 0.435 312 A N 0.957 123.758 122.820 -0.032 0.000 2.359 312 A HA 0.498 4.818 4.320 0.000 0.000 0.303 312 A C 0.032 177.580 177.584 -0.060 0.000 1.066 312 A CA -0.652 51.360 52.037 -0.041 0.000 0.730 312 A CB 0.930 19.907 19.000 -0.038 0.000 1.211 312 A HN 0.274 nan 8.150 nan 0.000 0.439 313 T N -0.281 114.230 114.554 -0.071 0.000 2.919 313 T HA 0.545 4.895 4.350 0.000 0.000 0.282 313 T C 1.122 175.730 174.700 -0.153 0.000 1.020 313 T CA -0.725 61.316 62.100 -0.098 0.000 0.994 313 T CB 0.433 69.256 68.868 -0.075 0.000 1.180 313 T HN 0.342 nan 8.240 nan 0.000 0.566 314 L N -0.016 121.079 121.223 -0.214 0.000 2.265 314 L HA -0.036 4.304 4.340 0.000 0.000 0.215 314 L C 2.843 179.570 176.870 -0.239 0.000 1.117 314 L CA 1.491 56.105 54.840 -0.377 0.000 0.782 314 L CB -0.513 41.291 42.059 -0.425 0.000 0.914 314 L HN 0.858 nan 8.230 nan 0.000 0.441 315 E N 0.127 120.257 120.200 -0.117 0.000 2.208 315 E HA -0.200 4.150 4.350 0.000 0.000 0.193 315 E C 1.464 178.045 176.600 -0.031 0.000 0.988 315 E CA 0.886 57.258 56.400 -0.046 0.000 0.828 315 E CB 0.224 29.906 29.700 -0.031 0.000 0.763 315 E HN 0.444 nan 8.360 nan 0.000 0.478 316 D N 0.204 120.574 120.400 -0.050 0.000 2.178 316 D HA -0.085 4.555 4.640 0.000 0.000 0.202 316 D C 0.241 176.532 176.300 -0.015 0.000 0.974 316 D CA 0.456 54.438 54.000 -0.031 0.000 0.841 316 D CB 0.057 40.834 40.800 -0.038 0.000 0.953 316 D HN 0.137 nan 8.370 nan 0.000 0.478 317 L N 0.967 122.170 121.223 -0.033 0.000 2.426 317 L HA 0.255 4.595 4.340 0.000 0.000 0.271 317 L C 1.459 178.398 176.870 0.114 0.000 1.169 317 L CA 0.088 54.943 54.840 0.024 0.000 0.836 317 L CB 0.631 42.666 42.059 -0.041 0.000 1.112 317 L HN -0.156 nan 8.230 nan 0.000 0.465 318 G N 1.638 110.511 108.800 0.123 0.000 2.563 318 G HA2 0.498 4.458 3.960 0.000 0.000 0.283 318 G HA3 0.498 4.458 3.960 0.000 0.000 0.283 318 G C -0.884 174.121 174.900 0.176 0.000 1.309 318 G CA -0.214 44.960 45.100 0.123 0.000 1.022 318 G HN 0.562 nan 8.290 nan 0.000 0.501 319 Q N -2.176 117.681 119.800 0.095 0.000 2.472 319 Q HA 0.556 4.896 4.340 0.000 0.000 0.281 319 Q C -1.326 174.671 176.000 -0.005 0.000 0.997 319 Q CA -0.693 55.124 55.803 0.024 0.000 0.828 319 Q CB 2.229 30.962 28.738 -0.009 0.000 1.443 319 Q HN 1.032 nan 8.270 nan 0.000 0.390 320 A N 1.617 124.412 122.820 -0.041 0.000 2.606 320 A HA 0.434 4.754 4.320 0.000 0.000 0.293 320 A C -0.523 177.028 177.584 -0.054 0.000 1.082 320 A CA -0.592 51.427 52.037 -0.029 0.000 0.685 320 A CB 1.536 20.535 19.000 -0.003 0.000 1.284 320 A HN 0.759 nan 8.150 nan 0.000 0.408 321 K N -0.488 119.888 120.400 -0.039 0.000 2.097 321 K HA -0.031 4.289 4.320 0.000 0.000 0.205 321 K C 0.619 177.193 176.600 -0.043 0.000 1.050 321 K CA 1.290 57.550 56.287 -0.044 0.000 0.938 321 K CB 0.108 32.590 32.500 -0.030 0.000 0.718 321 K HN 0.528 nan 8.250 nan 0.000 0.442 322 R N -0.031 120.451 120.500 -0.030 0.000 2.561 322 R HA 0.178 4.518 4.340 0.000 0.000 0.266 322 R C -1.802 174.489 176.300 -0.016 0.000 1.091 322 R CA -0.479 55.606 56.100 -0.025 0.000 0.927 322 R CB 1.978 32.267 30.300 -0.018 0.000 1.240 322 R HN -0.050 nan 8.270 nan 0.000 0.449 323 V N 0.663 120.567 119.914 -0.016 0.000 2.735 323 V HA 0.851 4.971 4.120 0.000 0.000 0.310 323 V C -1.156 174.929 176.094 -0.015 0.000 1.061 323 V CA -0.644 61.648 62.300 -0.014 0.000 0.913 323 V CB 2.149 33.969 31.823 -0.005 0.000 1.005 323 V HN 0.411 nan 8.190 nan 0.000 0.428 324 V N 5.793 125.692 119.914 -0.024 0.000 2.588 324 V HA 0.622 4.742 4.120 0.000 0.000 0.304 324 V C -0.249 175.828 176.094 -0.027 0.000 1.042 324 V CA -0.394 61.898 62.300 -0.013 0.000 0.877 324 V CB 1.666 33.483 31.823 -0.011 0.000 0.996 324 V HN 1.077 nan 8.190 nan 0.000 0.425 325 I N 1.396 121.978 120.570 0.020 0.000 2.499 325 I HA 0.659 4.829 4.170 0.000 0.000 0.288 325 I C -0.665 175.530 176.117 0.129 0.000 1.048 325 I CA -0.450 60.869 61.300 0.032 0.000 1.062 325 I CB 2.072 40.102 38.000 0.050 0.000 1.238 325 I HN 0.455 nan 8.210 nan 0.000 0.426 326 N N 5.133 123.846 118.700 0.023 0.000 2.443 326 N HA 0.193 4.933 4.740 0.000 0.000 0.294 326 N C 0.742 176.099 175.510 -0.255 0.000 1.289 326 N CA -0.527 52.538 53.050 0.024 0.000 0.966 326 N CB 0.804 39.269 38.487 -0.036 0.000 1.122 326 N HN 0.669 nan 8.380 nan 0.000 0.569 327 K N 0.057 120.272 120.400 -0.307 0.000 2.152 327 K HA -0.187 4.133 4.320 0.000 0.000 0.206 327 K C -0.441 175.852 176.600 -0.512 0.000 1.048 327 K CA 2.020 57.918 56.287 -0.647 0.000 0.933 327 K CB -0.005 32.368 32.500 -0.211 0.000 0.721 327 K HN 0.618 nan 8.250 nan 0.000 0.447 328 D N -1.798 118.433 120.400 -0.281 0.000 2.881 328 D HA 0.107 4.747 4.640 0.000 0.000 0.325 328 D C -0.848 175.368 176.300 -0.140 0.000 1.621 328 D CA -0.463 53.425 54.000 -0.186 0.000 0.785 328 D CB 0.784 41.514 40.800 -0.116 0.000 1.233 328 D HN -0.179 nan 8.370 nan 0.000 0.447 329 T N -0.290 114.163 114.554 -0.169 0.000 2.933 329 T HA 0.629 4.979 4.350 0.000 0.000 0.305 329 T C -1.133 173.402 174.700 -0.275 0.000 1.092 329 T CA -0.399 61.586 62.100 -0.191 0.000 1.008 329 T CB 2.198 70.991 68.868 -0.126 0.000 1.102 329 T HN -0.089 nan 8.240 nan 0.000 0.469 330 T N 2.143 116.388 114.554 -0.514 0.000 2.824 330 T HA 0.665 5.015 4.350 0.000 0.000 0.282 330 T C -0.582 173.792 174.700 -0.544 0.000 0.993 330 T CA -0.528 61.208 62.100 -0.607 0.000 0.967 330 T CB 1.521 69.767 68.868 -1.038 0.000 0.960 330 T HN 0.645 nan 8.240 nan 0.000 0.441 331 T N 3.380 117.778 114.554 -0.261 0.000 2.841 331 T HA 0.673 5.023 4.350 0.000 0.000 0.285 331 T C -0.845 173.820 174.700 -0.058 0.000 0.991 331 T CA -0.698 61.319 62.100 -0.138 0.000 0.966 331 T CB 0.266 69.083 68.868 -0.085 0.000 0.962 331 T HN 0.483 nan 8.240 nan 0.000 0.438 332 I N 5.991 126.563 120.570 0.002 0.000 2.328 332 I HA 0.421 4.591 4.170 0.000 0.000 0.287 332 I C -0.451 175.682 176.117 0.026 0.000 1.012 332 I CA -0.840 60.482 61.300 0.036 0.000 1.195 332 I CB 1.271 39.331 38.000 0.100 0.000 1.350 332 I HN 0.595 nan 8.210 nan 0.000 0.464 333 I N 5.986 126.562 120.570 0.009 0.000 2.330 333 I HA 0.252 4.422 4.170 0.000 0.000 0.289 333 I C -0.279 175.839 176.117 0.001 0.000 1.001 333 I CA -0.255 61.047 61.300 0.004 0.000 1.193 333 I CB 0.905 38.903 38.000 -0.003 0.000 1.345 333 I HN 0.548 nan 8.210 nan 0.000 0.461 334 D N 4.908 125.311 120.400 0.005 0.000 3.026 334 D HA -0.112 4.528 4.640 0.000 0.000 0.248 334 D C 0.280 176.581 176.300 0.001 0.000 1.100 334 D CA 0.892 54.893 54.000 0.001 0.000 0.855 334 D CB -0.353 40.443 40.800 -0.006 0.000 1.011 334 D HN 0.819 nan 8.370 nan 0.000 0.423 335 G N 0.293 109.100 108.800 0.010 0.000 2.442 335 G HA2 0.332 4.292 3.960 0.000 0.000 0.249 335 G HA3 0.332 4.292 3.960 0.000 0.000 0.249 335 G C 1.490 176.396 174.900 0.010 0.000 1.263 335 G CA -0.262 44.847 45.100 0.014 0.000 0.846 335 G HN 0.335 nan 8.290 nan 0.000 0.555 336 V N 2.683 122.603 119.914 0.010 0.000 2.759 336 V HA -0.036 4.084 4.120 0.000 0.000 0.256 336 V C 2.284 178.387 176.094 0.015 0.000 1.080 336 V CA 1.194 63.500 62.300 0.011 0.000 1.101 336 V CB -1.217 30.617 31.823 0.018 0.000 0.698 336 V HN 0.876 nan 8.190 nan 0.000 0.477 337 G N 1.016 109.826 108.800 0.018 0.000 2.257 337 G HA2 -0.038 3.922 3.960 0.000 0.000 0.235 337 G HA3 -0.038 3.922 3.960 0.000 0.000 0.235 337 G C -0.052 174.855 174.900 0.011 0.000 1.225 337 G CA -0.126 44.983 45.100 0.015 0.000 0.878 337 G HN 0.552 nan 8.290 nan 0.000 0.505 338 E N 1.695 121.901 120.200 0.010 0.000 2.373 338 E HA 0.040 4.390 4.350 0.000 0.000 0.267 338 E C 0.965 177.568 176.600 0.005 0.000 1.032 338 E CA -0.205 56.199 56.400 0.007 0.000 0.889 338 E CB 1.344 31.048 29.700 0.007 0.000 0.984 338 E HN 0.674 nan 8.360 nan 0.000 0.425 339 E N 1.685 121.887 120.200 0.004 0.000 2.160 339 E HA -0.257 4.093 4.350 0.000 0.000 0.195 339 E C 1.834 178.435 176.600 0.002 0.000 0.991 339 E CA 1.009 57.411 56.400 0.003 0.000 0.810 339 E CB -0.043 29.658 29.700 0.002 0.000 0.742 339 E HN 0.604 nan 8.360 nan 0.000 0.466 340 A N 1.801 124.622 122.820 0.002 0.000 1.851 340 A HA -0.210 4.110 4.320 0.000 0.000 0.216 340 A C 2.447 180.031 177.584 0.000 0.000 1.195 340 A CA 2.085 54.122 52.037 0.001 0.000 0.622 340 A CB -0.853 18.147 19.000 0.001 0.000 0.831 340 A HN 0.317 nan 8.150 nan 0.000 0.444 341 A N -0.446 122.374 122.820 0.001 0.000 1.877 341 A HA -0.070 4.250 4.320 0.000 0.000 0.216 341 A C 2.186 179.769 177.584 -0.001 0.000 1.186 341 A CA 1.595 53.632 52.037 -0.000 0.000 0.620 341 A CB -0.637 18.364 19.000 0.002 0.000 0.822 341 A HN 0.512 nan 8.150 nan 0.000 0.443 342 I N -1.021 119.549 120.570 0.000 0.000 2.142 342 I HA -0.257 3.913 4.170 0.000 0.000 0.240 342 I C 2.760 178.876 176.117 -0.002 0.000 1.078 342 I CA 1.757 63.057 61.300 -0.000 0.000 1.343 342 I CB -0.301 37.700 38.000 0.003 0.000 1.046 342 I HN 0.337 nan 8.210 nan 0.000 0.405 343 Q N 1.271 121.070 119.800 -0.001 0.000 2.170 343 Q HA -0.127 4.213 4.340 0.000 0.000 0.203 343 Q C 1.990 177.988 176.000 -0.004 0.000 0.976 343 Q CA 1.942 57.743 55.803 -0.002 0.000 0.858 343 Q CB -0.709 28.028 28.738 -0.001 0.000 0.907 343 Q HN 0.501 nan 8.270 nan 0.000 0.433 344 G N -0.304 108.494 108.800 -0.004 0.000 2.403 344 G HA2 -0.261 3.699 3.960 0.000 0.000 0.216 344 G HA3 -0.261 3.699 3.960 0.000 0.000 0.216 344 G C 1.584 176.480 174.900 -0.007 0.000 1.154 344 G CA 0.668 45.764 45.100 -0.005 0.000 0.784 344 G HN 0.358 nan 8.290 nan 0.000 0.538 345 R N 0.281 120.777 120.500 -0.008 0.000 2.081 345 R HA -0.017 4.323 4.340 0.000 0.000 0.235 345 R C 2.574 178.866 176.300 -0.012 0.000 1.131 345 R CA 1.486 57.579 56.100 -0.011 0.000 0.960 345 R CB -0.862 29.431 30.300 -0.011 0.000 0.856 345 R HN 0.177 nan 8.270 nan 0.000 0.436 346 V N 0.909 120.817 119.914 -0.010 0.000 2.282 346 V HA -0.283 3.837 4.120 0.000 0.000 0.249 346 V C 2.370 178.457 176.094 -0.011 0.000 1.057 346 V CA 2.098 64.392 62.300 -0.011 0.000 1.032 346 V CB -1.006 30.812 31.823 -0.007 0.000 0.645 346 V HN 0.590 nan 8.190 nan 0.000 0.447 347 A N -1.150 121.664 122.820 -0.009 0.000 1.933 347 A HA -0.287 4.033 4.320 0.000 0.000 0.218 347 A C 2.169 179.747 177.584 -0.011 0.000 1.175 347 A CA 1.980 54.012 52.037 -0.009 0.000 0.628 347 A CB -0.447 18.548 19.000 -0.007 0.000 0.814 347 A HN 0.649 nan 8.150 nan 0.000 0.444 348 Q N -0.404 119.388 119.800 -0.012 0.000 1.993 348 Q HA -0.147 4.193 4.340 0.000 0.000 0.202 348 Q C 2.102 178.092 176.000 -0.018 0.000 0.984 348 Q CA 1.779 57.573 55.803 -0.014 0.000 0.837 348 Q CB -0.388 28.341 28.738 -0.015 0.000 0.902 348 Q HN 0.747 nan 8.270 nan 0.000 0.423 349 I N 0.310 120.867 120.570 -0.020 0.000 2.194 349 I HA -0.319 3.851 4.170 0.000 0.000 0.246 349 I C 2.564 178.667 176.117 -0.023 0.000 1.093 349 I CA 1.233 62.518 61.300 -0.025 0.000 1.355 349 I CB -0.355 37.629 38.000 -0.027 0.000 1.046 349 I HN 0.161 nan 8.210 nan 0.000 0.413 350 R N 0.615 121.104 120.500 -0.018 0.000 2.159 350 R HA -0.204 4.136 4.340 0.000 0.000 0.237 350 R C 2.313 178.604 176.300 -0.015 0.000 1.131 350 R CA 1.425 57.515 56.100 -0.016 0.000 0.982 350 R CB -0.066 30.226 30.300 -0.013 0.000 0.868 350 R HN 0.458 nan 8.270 nan 0.000 0.453 351 Q N -0.665 119.126 119.800 -0.015 0.000 2.163 351 Q HA -0.110 4.230 4.340 0.000 0.000 0.198 351 Q C 2.001 177.992 176.000 -0.015 0.000 0.954 351 Q CA 0.908 56.703 55.803 -0.013 0.000 0.851 351 Q CB 0.262 28.993 28.738 -0.012 0.000 0.928 351 Q HN 0.481 nan 8.270 nan 0.000 0.459 352 Q N 0.427 120.216 119.800 -0.019 0.000 2.135 352 Q HA -0.182 4.158 4.340 0.000 0.000 0.204 352 Q C 2.105 178.091 176.000 -0.022 0.000 0.981 352 Q CA 1.121 56.911 55.803 -0.022 0.000 0.856 352 Q CB -0.306 28.415 28.738 -0.028 0.000 0.902 352 Q HN 0.469 nan 8.270 nan 0.000 0.425 353 I N 1.382 121.938 120.570 -0.023 0.000 2.264 353 I HA -0.257 3.913 4.170 0.000 0.000 0.248 353 I C 2.159 178.266 176.117 -0.016 0.000 1.111 353 I CA 1.092 62.378 61.300 -0.023 0.000 1.382 353 I CB -0.335 37.652 38.000 -0.023 0.000 1.060 353 I HN 0.166 nan 8.210 nan 0.000 0.418 354 E N 1.025 121.217 120.200 -0.013 0.000 2.107 354 E HA -0.185 4.165 4.350 0.000 0.000 0.191 354 E C 1.762 178.358 176.600 -0.008 0.000 0.982 354 E CA 1.125 57.519 56.400 -0.009 0.000 0.809 354 E CB -0.266 29.429 29.700 -0.008 0.000 0.756 354 E HN 0.639 nan 8.360 nan 0.000 0.459 355 E N 0.967 121.161 120.200 -0.009 0.000 2.442 355 E HA 0.190 4.540 4.350 0.000 0.000 0.195 355 E C 0.471 177.066 176.600 -0.007 0.000 1.030 355 E CA 0.074 56.469 56.400 -0.008 0.000 0.869 355 E CB 0.266 29.961 29.700 -0.009 0.000 0.857 355 E HN 0.067 nan 8.360 nan 0.000 0.505 356 A N 1.837 124.651 122.820 -0.009 0.000 2.566 356 A HA 0.020 4.340 4.320 0.000 0.000 0.245 356 A C 1.182 178.767 177.584 0.001 0.000 1.056 356 A CA 0.505 52.537 52.037 -0.008 0.000 0.757 356 A CB -0.140 18.851 19.000 -0.015 0.000 0.979 356 A HN 0.246 nan 8.150 nan 0.000 0.508 357 T N -0.602 113.956 114.554 0.007 0.000 3.105 357 T HA 0.403 4.753 4.350 0.000 0.000 0.253 357 T C 0.381 175.094 174.700 0.021 0.000 1.047 357 T CA 0.384 62.491 62.100 0.012 0.000 0.944 357 T CB -0.297 68.578 68.868 0.011 0.000 1.016 357 T HN 1.185 nan 8.240 nan 0.000 0.544 358 S N -0.223 115.494 115.700 0.028 0.000 2.546 358 S HA 0.342 4.812 4.470 0.000 0.000 0.272 358 S C -0.112 174.520 174.600 0.054 0.000 1.140 358 S CA -0.632 57.598 58.200 0.050 0.000 0.920 358 S CB 1.625 64.870 63.200 0.075 0.000 1.083 358 S HN 0.014 nan 8.310 nan 0.000 0.476 359 D N 2.330 122.768 120.400 0.063 0.000 2.116 359 D HA -0.135 4.505 4.640 0.000 0.000 0.193 359 D C 1.356 177.696 176.300 0.067 0.000 0.998 359 D CA 1.759 55.792 54.000 0.056 0.000 0.836 359 D CB -0.338 40.501 40.800 0.064 0.000 0.951 359 D HN 0.733 nan 8.370 nan 0.000 0.449 360 Y N 2.013 122.315 120.300 0.003 0.000 2.081 360 Y HA -0.258 4.292 4.550 0.000 0.000 0.280 360 Y C 1.676 177.574 175.900 -0.003 0.000 1.163 360 Y CA 2.121 60.224 58.100 0.004 0.000 1.135 360 Y CB -0.484 37.981 38.460 0.008 0.000 0.970 360 Y HN -0.076 nan 8.280 nan 0.000 0.498 361 D N -0.764 119.597 120.400 -0.065 0.000 2.117 361 D HA -0.168 4.472 4.640 0.000 0.000 0.197 361 D C 2.264 178.477 176.300 -0.144 0.000 0.987 361 D CA 1.560 55.480 54.000 -0.133 0.000 0.829 361 D CB -0.230 40.557 40.800 -0.021 0.000 0.961 361 D HN 0.258 nan 8.370 nan 0.000 0.460 362 R N 0.757 121.207 120.500 -0.084 0.000 2.082 362 R HA -0.172 4.168 4.340 0.000 0.000 0.234 362 R C 1.969 178.214 176.300 -0.092 0.000 1.136 362 R CA 1.479 57.539 56.100 -0.066 0.000 0.935 362 R CB -0.018 30.263 30.300 -0.031 0.000 0.842 362 R HN 0.173 nan 8.270 nan 0.000 0.430 363 E N 0.674 120.807 120.200 -0.111 0.000 2.085 363 E HA -0.219 4.131 4.350 0.000 0.000 0.194 363 E C 1.891 178.400 176.600 -0.153 0.000 0.994 363 E CA 1.023 57.356 56.400 -0.111 0.000 0.801 363 E CB -0.182 29.462 29.700 -0.094 0.000 0.743 363 E HN 0.244 nan 8.360 nan 0.000 0.453 364 K N 0.879 121.120 120.400 -0.263 0.000 2.057 364 K HA -0.048 4.272 4.320 0.000 0.000 0.207 364 K C 2.434 178.944 176.600 -0.151 0.000 1.049 364 K CA 0.660 56.793 56.287 -0.256 0.000 0.931 364 K CB -0.543 31.718 32.500 -0.397 0.000 0.714 364 K HN 0.198 nan 8.250 nan 0.000 0.440 365 L N 0.874 122.018 121.223 -0.131 0.000 2.027 365 L HA -0.191 4.149 4.340 0.000 0.000 0.206 365 L C 2.588 179.421 176.870 -0.063 0.000 1.074 365 L CA 1.230 56.019 54.840 -0.085 0.000 0.745 365 L CB -0.486 41.530 42.059 -0.072 0.000 0.898 365 L HN 0.205 nan 8.230 nan 0.000 0.433 366 Q N -0.043 119.722 119.800 -0.059 0.000 2.152 366 Q HA -0.269 4.071 4.340 0.000 0.000 0.206 366 Q C 2.103 178.083 176.000 -0.035 0.000 0.985 366 Q CA 1.743 57.522 55.803 -0.040 0.000 0.863 366 Q CB -0.165 28.551 28.738 -0.036 0.000 0.904 366 Q HN 0.541 nan 8.270 nan 0.000 0.422 367 E N 0.249 120.423 120.200 -0.044 0.000 2.077 367 E HA -0.172 4.178 4.350 0.000 0.000 0.193 367 E C 2.097 178.684 176.600 -0.022 0.000 0.989 367 E CA 0.746 57.129 56.400 -0.029 0.000 0.800 367 E CB 0.011 29.691 29.700 -0.034 0.000 0.746 367 E HN 0.265 nan 8.360 nan 0.000 0.452 368 R N 0.468 120.947 120.500 -0.035 0.000 2.073 368 R HA -0.141 4.199 4.340 0.000 0.000 0.234 368 R C 2.765 179.053 176.300 -0.019 0.000 1.134 368 R CA 1.682 57.764 56.100 -0.029 0.000 0.952 368 R CB -0.857 29.417 30.300 -0.043 0.000 0.850 368 R HN 0.230 nan 8.270 nan 0.000 0.433 369 V N -0.883 119.018 119.914 -0.022 0.000 2.287 369 V HA -0.193 3.927 4.120 0.000 0.000 0.248 369 V C 2.392 178.482 176.094 -0.008 0.000 1.053 369 V CA 1.921 64.212 62.300 -0.015 0.000 1.027 369 V CB -1.239 30.574 31.823 -0.017 0.000 0.646 369 V HN 0.281 nan 8.190 nan 0.000 0.447 370 A N 0.687 123.502 122.820 -0.008 0.000 1.892 370 A HA -0.278 4.042 4.320 0.000 0.000 0.218 370 A C 2.338 179.926 177.584 0.006 0.000 1.188 370 A CA 2.659 54.695 52.037 -0.002 0.000 0.631 370 A CB -0.731 18.268 19.000 -0.002 0.000 0.822 370 A HN 0.672 nan 8.150 nan 0.000 0.447 371 K N -1.331 119.075 120.400 0.011 0.000 2.057 371 K HA -0.062 4.258 4.320 0.000 0.000 0.206 371 K C 1.906 178.518 176.600 0.021 0.000 1.050 371 K CA 1.286 57.587 56.287 0.024 0.000 0.935 371 K CB -0.283 32.239 32.500 0.037 0.000 0.715 371 K HN 0.342 nan 8.250 nan 0.000 0.439 372 L N 0.458 121.687 121.223 0.011 0.000 2.109 372 L HA -0.018 4.322 4.340 0.000 0.000 0.207 372 L C 2.015 178.889 176.870 0.007 0.000 1.086 372 L CA 1.576 56.421 54.840 0.008 0.000 0.760 372 L CB -0.497 41.562 42.059 -0.001 0.000 0.910 372 L HN 0.100 nan 8.230 nan 0.000 0.437 373 A N -1.543 121.279 122.820 0.003 0.000 2.132 373 A HA 0.215 4.535 4.320 0.000 0.000 0.213 373 A C 2.201 179.787 177.584 0.004 0.000 1.154 373 A CA 0.764 52.803 52.037 0.002 0.000 0.753 373 A CB -0.872 18.127 19.000 -0.001 0.000 0.826 373 A HN 0.433 nan 8.150 nan 0.000 0.469 374 G N -0.529 108.275 108.800 0.006 0.000 2.403 374 G HA2 0.350 4.310 3.960 0.000 0.000 0.216 374 G HA3 0.350 4.310 3.960 0.000 0.000 0.216 374 G C 1.196 176.101 174.900 0.008 0.000 1.154 374 G CA 0.712 45.816 45.100 0.007 0.000 0.784 374 G HN 1.563 nan 8.290 nan 0.000 0.538 375 G N -1.465 107.342 108.800 0.012 0.000 2.601 375 G HA2 -0.049 3.911 3.960 0.000 0.000 0.252 375 G HA3 -0.049 3.911 3.960 0.000 0.000 0.252 375 G C -0.565 174.343 174.900 0.012 0.000 1.294 375 G CA -0.068 45.040 45.100 0.012 0.000 0.912 375 G HN 1.099 nan 8.290 nan 0.000 0.574 376 V N 0.308 120.227 119.914 0.009 0.000 2.668 376 V HA 0.698 4.818 4.120 0.000 0.000 0.304 376 V C 0.655 176.751 176.094 0.003 0.000 1.071 376 V CA -0.051 62.253 62.300 0.007 0.000 0.894 376 V CB 1.388 33.215 31.823 0.007 0.000 1.008 376 V HN 2.114 nan 8.190 nan 0.000 0.425 377 A N 4.523 127.344 122.820 0.002 0.000 2.366 377 A HA 0.721 5.041 4.320 0.000 0.000 0.272 377 A C -0.459 177.126 177.584 0.001 0.000 1.135 377 A CA -0.227 51.810 52.037 0.001 0.000 0.804 377 A CB 0.690 19.691 19.000 0.001 0.000 1.064 377 A HN 0.796 nan 8.150 nan 0.000 0.499 378 V N 4.722 124.637 119.914 0.000 0.000 2.407 378 V HA 0.284 4.404 4.120 0.000 0.000 0.291 378 V C -0.262 175.832 176.094 0.000 0.000 1.018 378 V CA -0.116 62.184 62.300 -0.000 0.000 0.842 378 V CB 1.161 32.983 31.823 -0.001 0.000 0.996 378 V HN 0.745 nan 8.190 nan 0.000 0.426 379 I N 5.257 125.827 120.570 0.001 0.000 2.304 379 I HA 0.364 4.534 4.170 0.000 0.000 0.291 379 I C 0.287 176.405 176.117 0.001 0.000 1.018 379 I CA -0.242 61.059 61.300 0.002 0.000 1.260 379 I CB 0.893 38.895 38.000 0.003 0.000 1.390 379 I HN 0.461 nan 8.210 nan 0.000 0.475 380 K N 5.939 126.339 120.400 -0.000 0.000 2.263 380 K HA 0.469 4.790 4.320 0.000 0.000 0.272 380 K C -0.943 175.657 176.600 -0.000 0.000 1.033 380 K CA -0.668 55.619 56.287 -0.001 0.000 0.884 380 K CB 2.105 34.603 32.500 -0.002 0.000 1.107 380 K HN 0.307 nan 8.250 nan 0.000 0.460 381 V N 2.967 122.881 119.914 -0.000 0.000 2.385 381 V HA 0.213 4.333 4.120 0.000 0.000 0.269 381 V C 0.762 176.855 176.094 -0.001 0.000 1.043 381 V CA -0.646 61.654 62.300 0.000 0.000 0.906 381 V CB 1.014 32.837 31.823 0.001 0.000 0.995 381 V HN 0.895 nan 8.190 nan 0.000 0.467 382 G N 3.484 112.284 108.800 -0.001 0.000 2.448 382 G HA2 0.733 4.693 3.960 0.000 0.000 0.285 382 G HA3 0.733 4.693 3.960 0.000 0.000 0.285 382 G C -0.307 174.592 174.900 -0.001 0.000 1.176 382 G CA 0.343 45.443 45.100 -0.001 0.000 0.852 382 G HN 1.219 nan 8.290 nan 0.000 0.530 383 A N -0.200 122.619 122.820 -0.002 0.000 2.540 383 A HA 0.772 5.092 4.320 0.000 0.000 0.291 383 A C 0.714 178.297 177.584 -0.002 0.000 1.083 383 A CA 0.359 52.395 52.037 -0.002 0.000 0.650 383 A CB 0.436 19.434 19.000 -0.002 0.000 1.292 383 A HN 1.754 nan 8.150 nan 0.000 0.435 384 A N -0.508 122.310 122.820 -0.002 0.000 1.935 384 A HA 0.455 4.775 4.320 0.000 0.000 0.214 384 A C 1.210 178.793 177.584 -0.002 0.000 1.178 384 A CA 2.234 54.270 52.037 -0.002 0.000 0.640 384 A CB -0.482 18.517 19.000 -0.002 0.000 0.825 384 A HN 2.079 nan 8.150 nan 0.000 0.447 385 T N -4.470 110.083 114.554 -0.002 0.000 2.901 385 T HA 0.471 4.821 4.350 0.000 0.000 0.293 385 T C 0.460 175.158 174.700 -0.003 0.000 1.084 385 T CA 0.066 62.165 62.100 -0.003 0.000 1.008 385 T CB 1.876 70.743 68.868 -0.003 0.000 1.170 385 T HN 0.232 nan 8.240 nan 0.000 0.509 386 E N 0.165 120.363 120.200 -0.003 0.000 2.097 386 E HA -0.180 4.170 4.350 0.000 0.000 0.196 386 E C 1.832 178.431 176.600 -0.003 0.000 1.000 386 E CA 1.844 58.242 56.400 -0.003 0.000 0.804 386 E CB -0.285 29.413 29.700 -0.003 0.000 0.740 386 E HN 0.553 nan 8.360 nan 0.000 0.454 387 V N 0.806 120.718 119.914 -0.003 0.000 2.295 387 V HA -0.239 3.881 4.120 0.000 0.000 0.246 387 V C 2.144 178.236 176.094 -0.003 0.000 1.049 387 V CA 2.223 64.521 62.300 -0.003 0.000 1.024 387 V CB -0.604 31.217 31.823 -0.003 0.000 0.648 387 V HN 0.263 nan 8.190 nan 0.000 0.447 388 E N -0.674 119.524 120.200 -0.003 0.000 2.204 388 E HA -0.174 4.176 4.350 0.000 0.000 0.194 388 E C 2.148 178.747 176.600 -0.002 0.000 0.989 388 E CA 1.016 57.414 56.400 -0.003 0.000 0.824 388 E CB -0.114 29.585 29.700 -0.002 0.000 0.756 388 E HN 0.465 nan 8.360 nan 0.000 0.477 389 M N 0.658 120.257 119.600 -0.002 0.000 2.098 389 M HA -0.134 4.346 4.480 0.000 0.000 0.262 389 M C 1.604 177.903 176.300 -0.002 0.000 1.072 389 M CA 1.304 56.603 55.300 -0.002 0.000 1.133 389 M CB 0.015 32.614 32.600 -0.002 0.000 1.344 389 M HN -0.110 nan 8.290 nan 0.000 0.414 390 K N 0.410 120.808 120.400 -0.003 0.000 2.152 390 K HA -0.192 4.128 4.320 0.000 0.000 0.206 390 K C 1.807 178.405 176.600 -0.003 0.000 1.048 390 K CA 1.322 57.607 56.287 -0.003 0.000 0.933 390 K CB -0.677 31.822 32.500 -0.003 0.000 0.721 390 K HN 0.564 nan 8.250 nan 0.000 0.447 391 E N 1.319 121.517 120.200 -0.003 0.000 2.028 391 E HA -0.171 4.179 4.350 0.000 0.000 0.191 391 E C 2.106 178.705 176.600 -0.003 0.000 0.988 391 E CA 1.063 57.461 56.400 -0.004 0.000 0.799 391 E CB 0.108 29.806 29.700 -0.004 0.000 0.755 391 E HN 0.183 nan 8.360 nan 0.000 0.447 392 K N 1.000 121.399 120.400 -0.002 0.000 2.057 392 K HA -0.200 4.120 4.320 0.000 0.000 0.207 392 K C 2.317 178.917 176.600 0.000 0.000 1.049 392 K CA 1.439 57.725 56.287 -0.001 0.000 0.931 392 K CB -0.081 32.419 32.500 -0.001 0.000 0.714 392 K HN -0.059 nan 8.250 nan 0.000 0.440 393 K N 0.246 120.646 120.400 0.000 0.000 2.044 393 K HA -0.207 4.113 4.320 0.000 0.000 0.210 393 K C 1.953 178.554 176.600 0.002 0.000 1.049 393 K CA 1.610 57.898 56.287 0.001 0.000 0.927 393 K CB -0.250 32.250 32.500 0.000 0.000 0.713 393 K HN 0.226 nan 8.250 nan 0.000 0.443 394 A N 1.222 124.041 122.820 -0.001 0.000 1.933 394 A HA -0.165 4.155 4.320 0.000 0.000 0.218 394 A C 2.139 179.722 177.584 -0.002 0.000 1.175 394 A CA 1.483 53.518 52.037 -0.003 0.000 0.628 394 A CB -0.471 18.525 19.000 -0.007 0.000 0.814 394 A HN 0.347 nan 8.150 nan 0.000 0.444 395 R N -0.795 119.705 120.500 -0.000 0.000 2.075 395 R HA -0.066 4.274 4.340 0.000 0.000 0.232 395 R C 2.066 178.371 176.300 0.008 0.000 1.126 395 R CA 1.434 57.535 56.100 0.002 0.000 0.963 395 R CB -0.406 29.895 30.300 0.001 0.000 0.858 395 R HN 0.401 nan 8.270 nan 0.000 0.435 396 V N 1.001 120.920 119.914 0.008 0.000 2.343 396 V HA -0.244 3.876 4.120 0.000 0.000 0.247 396 V C 1.942 178.049 176.094 0.022 0.000 1.051 396 V CA 1.831 64.139 62.300 0.013 0.000 1.036 396 V CB -0.413 31.415 31.823 0.010 0.000 0.654 396 V HN 0.360 nan 8.190 nan 0.000 0.451 397 E N -0.109 120.104 120.200 0.020 0.000 2.058 397 E HA -0.243 4.107 4.350 0.000 0.000 0.194 397 E C 2.056 178.686 176.600 0.050 0.000 0.997 397 E CA 1.615 58.034 56.400 0.032 0.000 0.801 397 E CB -0.174 29.537 29.700 0.018 0.000 0.746 397 E HN 0.596 nan 8.360 nan 0.000 0.450 398 D N 0.029 120.444 120.400 0.026 0.000 2.097 398 D HA -0.135 4.505 4.640 0.000 0.000 0.195 398 D C 1.886 178.224 176.300 0.064 0.000 0.989 398 D CA 1.285 55.301 54.000 0.026 0.000 0.827 398 D CB -0.215 40.583 40.800 -0.005 0.000 0.966 398 D HN 0.169 nan 8.370 nan 0.000 0.456 399 A N 0.806 123.652 122.820 0.044 0.000 1.933 399 A HA -0.136 4.184 4.320 0.000 0.000 0.218 399 A C 2.147 179.761 177.584 0.050 0.000 1.175 399 A CA 0.867 52.928 52.037 0.040 0.000 0.628 399 A CB -0.568 18.446 19.000 0.024 0.000 0.814 399 A HN 0.219 nan 8.150 nan 0.000 0.444 400 L N -0.769 120.488 121.223 0.055 0.000 2.005 400 L HA -0.169 4.171 4.340 0.000 0.000 0.207 400 L C 2.375 179.281 176.870 0.061 0.000 1.072 400 L CA 2.601 57.469 54.840 0.046 0.000 0.744 400 L CB -0.920 41.164 42.059 0.042 0.000 0.895 400 L HN 0.611 nan 8.230 nan 0.000 0.433 401 H N -0.274 118.796 119.070 0.000 0.000 2.353 401 H HA -0.163 4.393 4.556 0.000 0.000 0.298 401 H C 1.903 177.233 175.328 0.003 0.000 1.103 401 H CA 1.849 57.897 56.048 0.001 0.000 1.293 401 H CB 0.159 29.922 29.762 0.001 0.000 1.372 401 H HN 0.487 nan 8.280 nan 0.000 0.501 402 A N -0.237 122.686 122.820 0.172 0.000 1.930 402 A HA -0.117 4.203 4.320 0.000 0.000 0.217 402 A C 2.667 180.268 177.584 0.028 0.000 1.175 402 A CA 1.850 53.950 52.037 0.105 0.000 0.627 402 A CB -0.852 18.201 19.000 0.087 0.000 0.815 402 A HN 0.502 nan 8.150 nan 0.000 0.443 403 T N -0.595 113.970 114.554 0.018 0.000 2.777 403 T HA -0.115 4.235 4.350 0.000 0.000 0.266 403 T C 2.168 176.856 174.700 -0.021 0.000 1.040 403 T CA 1.293 63.393 62.100 0.001 0.000 1.141 403 T CB -0.236 68.635 68.868 0.005 0.000 0.868 403 T HN 0.301 nan 8.240 nan 0.000 0.444 404 R N 1.718 122.190 120.500 -0.047 0.000 2.083 404 R HA 0.061 4.401 4.340 0.000 0.000 0.237 404 R C 2.552 178.805 176.300 -0.079 0.000 1.137 404 R CA 1.904 57.959 56.100 -0.075 0.000 0.951 404 R CB -1.210 29.014 30.300 -0.127 0.000 0.851 404 R HN 0.414 nan 8.270 nan 0.000 0.434 405 A N 0.425 123.186 122.820 -0.099 0.000 1.908 405 A HA -0.110 4.210 4.320 0.000 0.000 0.218 405 A C 2.383 179.953 177.584 -0.024 0.000 1.181 405 A CA 2.150 54.150 52.037 -0.062 0.000 0.627 405 A CB -0.856 18.122 19.000 -0.037 0.000 0.818 405 A HN 0.439 nan 8.150 nan 0.000 0.445 406 A N -0.815 121.997 122.820 -0.013 0.000 1.940 406 A HA -0.020 4.300 4.320 0.000 0.000 0.219 406 A C 2.200 179.780 177.584 -0.007 0.000 1.176 406 A CA 1.818 53.853 52.037 -0.003 0.000 0.631 406 A CB -0.804 18.197 19.000 0.001 0.000 0.814 406 A HN 0.411 nan 8.150 nan 0.000 0.446 407 V N -0.160 119.746 119.914 -0.013 0.000 2.548 407 V HA -0.199 3.921 4.120 0.000 0.000 0.249 407 V C 2.326 178.413 176.094 -0.011 0.000 1.055 407 V CA 2.084 64.377 62.300 -0.011 0.000 1.065 407 V CB -0.594 31.220 31.823 -0.015 0.000 0.681 407 V HN 0.652 nan 8.190 nan 0.000 0.462 408 E N -0.162 120.028 120.200 -0.016 0.000 2.072 408 E HA -0.133 4.217 4.350 0.000 0.000 0.190 408 E C 1.508 178.104 176.600 -0.006 0.000 0.982 408 E CA 1.256 57.648 56.400 -0.013 0.000 0.803 408 E CB 0.077 29.766 29.700 -0.018 0.000 0.755 408 E HN 0.644 nan 8.360 nan 0.000 0.453 409 E N -0.907 119.291 120.200 -0.004 0.000 2.702 409 E HA 0.218 4.568 4.350 0.000 0.000 0.225 409 E C 0.235 176.836 176.600 0.002 0.000 0.942 409 E CA 0.116 56.516 56.400 -0.000 0.000 1.210 409 E CB 1.715 31.416 29.700 0.001 0.000 1.143 409 E HN 0.218 nan 8.360 nan 0.000 0.544 410 G N 1.365 110.166 108.800 0.002 0.000 2.681 410 G HA2 -0.215 3.745 3.960 0.000 0.000 0.220 410 G HA3 -0.215 3.745 3.960 0.000 0.000 0.220 410 G C -0.275 174.629 174.900 0.007 0.000 1.353 410 G CA -0.432 44.671 45.100 0.004 0.000 0.872 410 G HN 0.508 nan 8.290 nan 0.000 0.557 411 V N -2.718 117.202 119.914 0.009 0.000 3.001 411 V HA 0.983 5.103 4.120 0.000 0.000 0.314 411 V C 0.529 176.631 176.094 0.013 0.000 1.099 411 V CA 0.004 62.311 62.300 0.012 0.000 0.989 411 V CB 1.351 33.181 31.823 0.011 0.000 1.040 411 V HN 2.437 nan 8.190 nan 0.000 0.434 412 V N -0.893 119.030 119.914 0.015 0.000 3.114 412 V HA 0.994 5.114 4.120 0.000 0.000 0.308 412 V C 0.424 176.529 176.094 0.018 0.000 1.168 412 V CA -0.710 61.601 62.300 0.017 0.000 1.015 412 V CB 1.201 33.035 31.823 0.018 0.000 1.050 412 V HN 2.101 nan 8.190 nan 0.000 0.433 413 A N 1.394 124.227 122.820 0.021 0.000 2.567 413 A HA 0.578 4.898 4.320 0.000 0.000 0.240 413 A C 0.951 178.544 177.584 0.016 0.000 1.053 413 A CA 0.829 52.877 52.037 0.019 0.000 0.755 413 A CB -0.567 18.449 19.000 0.027 0.000 0.978 413 A HN 2.024 nan 8.150 nan 0.000 0.507 414 G N 0.744 109.549 108.800 0.008 0.000 2.509 414 G HA2 0.524 4.484 3.960 0.000 0.000 0.269 414 G HA3 0.524 4.484 3.960 0.000 0.000 0.269 414 G C 1.141 176.045 174.900 0.007 0.000 1.416 414 G CA -0.041 45.063 45.100 0.007 0.000 1.052 414 G HN 2.267 nan 8.290 nan 0.000 0.542 415 G N -1.794 107.010 108.800 0.006 0.000 2.321 415 G HA2 0.210 4.170 3.960 0.000 0.000 0.287 415 G HA3 0.210 4.170 3.960 0.000 0.000 0.287 415 G C 1.475 176.391 174.900 0.027 0.000 1.018 415 G CA 1.228 46.337 45.100 0.015 0.000 0.855 415 G HN 2.426 nan 8.290 nan 0.000 0.507 416 G N -2.423 106.391 108.800 0.023 0.000 2.187 416 G HA2 -0.131 3.829 3.960 0.000 0.000 0.261 416 G HA3 -0.131 3.829 3.960 0.000 0.000 0.261 416 G C 1.767 176.686 174.900 0.031 0.000 1.000 416 G CA 1.825 46.941 45.100 0.026 0.000 0.718 416 G HN 2.192 nan 8.290 nan 0.000 0.519 417 V N -1.134 118.799 119.914 0.033 0.000 2.591 417 V HA 0.306 4.426 4.120 0.000 0.000 0.249 417 V C 2.803 178.921 176.094 0.040 0.000 1.053 417 V CA 2.102 64.427 62.300 0.041 0.000 1.068 417 V CB -0.508 31.343 31.823 0.047 0.000 0.689 417 V HN 1.363 nan 8.190 nan 0.000 0.462 418 A N 0.630 123.469 122.820 0.033 0.000 1.892 418 A HA -0.164 4.156 4.320 0.000 0.000 0.218 418 A C 2.232 179.832 177.584 0.028 0.000 1.188 418 A CA 2.482 54.537 52.037 0.030 0.000 0.631 418 A CB -0.783 18.232 19.000 0.024 0.000 0.822 418 A HN 0.622 nan 8.150 nan 0.000 0.447 419 L N -1.166 120.072 121.223 0.026 0.000 2.156 419 L HA -0.050 4.290 4.340 0.000 0.000 0.208 419 L C 2.442 179.327 176.870 0.025 0.000 1.095 419 L CA 0.735 55.589 54.840 0.023 0.000 0.770 419 L CB -0.295 41.777 42.059 0.021 0.000 0.914 419 L HN 0.384 nan 8.230 nan 0.000 0.439 420 I N -0.764 119.824 120.570 0.031 0.000 2.315 420 I HA -0.237 3.933 4.170 0.000 0.000 0.248 420 I C 2.680 178.820 176.117 0.038 0.000 1.117 420 I CA 0.796 62.118 61.300 0.036 0.000 1.404 420 I CB -0.076 37.951 38.000 0.045 0.000 1.071 420 I HN 0.217 nan 8.210 nan 0.000 0.419 421 R N 0.023 120.548 120.500 0.041 0.000 2.073 421 R HA -0.060 4.280 4.340 0.000 0.000 0.229 421 R C 2.236 178.554 176.300 0.029 0.000 1.120 421 R CA 1.017 57.142 56.100 0.040 0.000 0.967 421 R CB -0.993 29.334 30.300 0.044 0.000 0.862 421 R HN 0.232 nan 8.270 nan 0.000 0.436 422 V N 1.485 121.414 119.914 0.025 0.000 2.255 422 V HA -0.278 3.842 4.120 0.000 0.000 0.247 422 V C 2.549 178.653 176.094 0.017 0.000 1.051 422 V CA 2.079 64.390 62.300 0.018 0.000 1.018 422 V CB -0.957 30.875 31.823 0.015 0.000 0.641 422 V HN 0.338 nan 8.190 nan 0.000 0.445 423 A N 0.684 123.515 122.820 0.018 0.000 1.908 423 A HA -0.233 4.087 4.320 0.000 0.000 0.218 423 A C 2.491 180.084 177.584 0.015 0.000 1.181 423 A CA 2.466 54.512 52.037 0.015 0.000 0.627 423 A CB -0.790 18.219 19.000 0.016 0.000 0.818 423 A HN 0.724 nan 8.150 nan 0.000 0.445 424 S N -0.513 115.199 115.700 0.019 0.000 2.453 424 S HA -0.061 4.409 4.470 0.000 0.000 0.231 424 S C 1.625 176.234 174.600 0.014 0.000 1.005 424 S CA 1.246 59.456 58.200 0.018 0.000 0.949 424 S CB -0.243 62.971 63.200 0.023 0.000 0.774 424 S HN 0.602 nan 8.310 nan 0.000 0.510 425 K N 0.737 121.145 120.400 0.014 0.000 2.366 425 K HA 0.245 4.565 4.320 0.000 0.000 0.198 425 K C 0.991 177.596 176.600 0.009 0.000 1.044 425 K CA 0.542 56.836 56.287 0.011 0.000 0.973 425 K CB -0.166 32.341 32.500 0.012 0.000 0.767 425 K HN 0.435 nan 8.250 nan 0.000 0.475 426 L N -0.237 120.991 121.223 0.009 0.000 2.700 426 L HA 0.221 4.561 4.340 0.000 0.000 0.234 426 L C 1.810 178.684 176.870 0.006 0.000 1.156 426 L CA -0.224 54.619 54.840 0.006 0.000 0.946 426 L CB -0.030 42.032 42.059 0.006 0.000 1.216 426 L HN 0.040 nan 8.230 nan 0.000 0.493 427 A N 0.287 123.111 122.820 0.006 0.000 2.032 427 A HA -0.220 4.100 4.320 0.000 0.000 0.221 427 A C 1.649 179.236 177.584 0.004 0.000 1.165 427 A CA 1.871 53.911 52.037 0.006 0.000 0.645 427 A CB -0.232 18.772 19.000 0.006 0.000 0.807 427 A HN 0.353 nan 8.150 nan 0.000 0.453 428 D N -1.354 119.048 120.400 0.004 0.000 2.349 428 D HA 0.152 4.792 4.640 0.000 0.000 0.214 428 D C 0.310 176.612 176.300 0.002 0.000 1.063 428 D CA -0.218 53.784 54.000 0.003 0.000 0.847 428 D CB -0.093 40.709 40.800 0.002 0.000 0.933 428 D HN 0.358 nan 8.370 nan 0.000 0.513 429 L N 1.759 122.984 121.223 0.003 0.000 2.490 429 L HA 0.120 4.460 4.340 0.000 0.000 0.274 429 L C 0.050 176.921 176.870 0.002 0.000 1.201 429 L CA 0.568 55.409 54.840 0.002 0.000 0.869 429 L CB 0.192 42.252 42.059 0.002 0.000 1.123 429 L HN -0.229 nan 8.230 nan 0.000 0.484 430 R N 3.104 123.605 120.500 0.001 0.000 2.808 430 R HA 0.733 5.073 4.340 0.000 0.000 0.272 430 R C -0.221 176.080 176.300 0.001 0.000 0.995 430 R CA -0.323 55.777 56.100 0.001 0.000 0.917 430 R CB 1.516 31.817 30.300 0.001 0.000 1.217 430 R HN 0.832 nan 8.270 nan 0.000 0.471 431 G N -0.342 108.458 108.800 0.001 0.000 3.217 431 G HA2 0.248 4.208 3.960 0.000 0.000 0.213 431 G HA3 0.248 4.208 3.960 0.000 0.000 0.213 431 G C -0.048 174.852 174.900 0.001 0.000 1.294 431 G CA -0.285 44.816 45.100 0.001 0.000 0.987 431 G HN 0.400 nan 8.290 nan 0.000 0.584 432 Q N -0.483 119.318 119.800 0.001 0.000 2.389 432 Q HA 0.136 4.476 4.340 0.000 0.000 0.204 432 Q C 0.120 176.121 176.000 0.001 0.000 0.944 432 Q CA 0.839 56.643 55.803 0.001 0.000 0.908 432 Q CB 0.079 28.817 28.738 0.001 0.000 1.002 432 Q HN 0.593 nan 8.270 nan 0.000 0.493 433 N N -2.960 115.741 118.700 0.002 0.000 3.106 433 N HA 0.182 4.922 4.740 0.000 0.000 0.253 433 N C 0.207 175.718 175.510 0.002 0.000 1.506 433 N CA 0.102 53.153 53.050 0.002 0.000 0.876 433 N CB 0.180 38.668 38.487 0.002 0.000 1.452 433 N HN -0.159 nan 8.380 nan 0.000 0.542 434 E N -0.334 119.867 120.200 0.002 0.000 2.110 434 E HA -0.180 4.170 4.350 0.000 0.000 0.193 434 E C 0.844 177.446 176.600 0.002 0.000 0.988 434 E CA 1.981 58.383 56.400 0.002 0.000 0.804 434 E CB -1.059 28.642 29.700 0.002 0.000 0.745 434 E HN 0.656 nan 8.360 nan 0.000 0.458 435 D N 0.067 120.469 120.400 0.003 0.000 2.144 435 D HA -0.111 4.529 4.640 0.000 0.000 0.200 435 D C 2.147 178.450 176.300 0.004 0.000 0.978 435 D CA 1.231 55.233 54.000 0.003 0.000 0.833 435 D CB -0.248 40.554 40.800 0.004 0.000 0.961 435 D HN 0.584 nan 8.370 nan 0.000 0.470 436 Q N 0.096 119.898 119.800 0.003 0.000 2.167 436 Q HA -0.074 4.266 4.340 0.000 0.000 0.202 436 Q C 1.716 177.717 176.000 0.003 0.000 0.970 436 Q CA 0.626 56.431 55.803 0.003 0.000 0.855 436 Q CB 0.025 28.765 28.738 0.002 0.000 0.911 436 Q HN 0.237 nan 8.270 nan 0.000 0.438 437 N N 0.163 118.864 118.700 0.002 0.000 2.120 437 N HA -0.120 4.620 4.740 0.000 0.000 0.188 437 N C 1.873 177.385 175.510 0.003 0.000 1.024 437 N CA 0.967 54.019 53.050 0.002 0.000 0.852 437 N CB -0.320 38.169 38.487 0.002 0.000 1.003 437 N HN 0.039 nan 8.380 nan 0.000 0.424 438 V N 0.965 120.881 119.914 0.003 0.000 2.295 438 V HA -0.162 3.958 4.120 0.000 0.000 0.246 438 V C 2.459 178.556 176.094 0.004 0.000 1.049 438 V CA 2.035 64.337 62.300 0.004 0.000 1.024 438 V CB -1.291 30.534 31.823 0.004 0.000 0.648 438 V HN 0.342 nan 8.190 nan 0.000 0.447 439 G N 0.023 108.825 108.800 0.004 0.000 2.476 439 G HA2 -0.274 3.686 3.960 0.000 0.000 0.218 439 G HA3 -0.274 3.686 3.960 0.000 0.000 0.218 439 G C 1.581 176.484 174.900 0.004 0.000 1.164 439 G CA 1.297 46.400 45.100 0.004 0.000 0.768 439 G HN 0.496 nan 8.290 nan 0.000 0.560 440 I N 0.335 120.907 120.570 0.003 0.000 2.208 440 I HA -0.166 4.004 4.170 0.000 0.000 0.245 440 I C 2.723 178.843 176.117 0.004 0.000 1.097 440 I CA 1.136 62.438 61.300 0.003 0.000 1.363 440 I CB -0.067 37.935 38.000 0.003 0.000 1.051 440 I HN -0.006 nan 8.210 nan 0.000 0.413 441 K N 0.420 120.823 120.400 0.004 0.000 2.097 441 K HA -0.051 4.269 4.320 0.000 0.000 0.205 441 K C 2.157 178.760 176.600 0.006 0.000 1.050 441 K CA 0.953 57.243 56.287 0.005 0.000 0.938 441 K CB -0.792 31.711 32.500 0.005 0.000 0.718 441 K HN 0.189 nan 8.250 nan 0.000 0.442 442 V N 1.715 121.633 119.914 0.006 0.000 2.324 442 V HA -0.298 3.822 4.120 0.000 0.000 0.250 442 V C 2.423 178.521 176.094 0.007 0.000 1.060 442 V CA 2.229 64.533 62.300 0.007 0.000 1.042 442 V CB -0.759 31.068 31.823 0.007 0.000 0.650 442 V HN 0.327 nan 8.190 nan 0.000 0.450 443 A N -0.643 122.181 122.820 0.007 0.000 1.898 443 A HA -0.025 4.295 4.320 0.000 0.000 0.214 443 A C 2.156 179.745 177.584 0.008 0.000 1.183 443 A CA 1.227 53.268 52.037 0.007 0.000 0.622 443 A CB -0.407 18.596 19.000 0.005 0.000 0.824 443 A HN 0.487 nan 8.150 nan 0.000 0.444 444 L N -0.941 120.286 121.223 0.007 0.000 2.042 444 L HA -0.219 4.121 4.340 0.000 0.000 0.210 444 L C 2.804 179.680 176.870 0.010 0.000 1.076 444 L CA 1.964 56.809 54.840 0.009 0.000 0.749 444 L CB -0.591 41.473 42.059 0.008 0.000 0.893 444 L HN 0.436 nan 8.230 nan 0.000 0.432 445 R N 0.271 120.777 120.500 0.009 0.000 2.066 445 R HA -0.139 4.201 4.340 0.000 0.000 0.232 445 R C 2.424 178.730 176.300 0.010 0.000 1.131 445 R CA 1.368 57.473 56.100 0.009 0.000 0.955 445 R CB -0.262 30.042 30.300 0.008 0.000 0.851 445 R HN 0.340 nan 8.270 nan 0.000 0.432 446 A N 0.613 123.439 122.820 0.010 0.000 1.978 446 A HA -0.202 4.118 4.320 0.000 0.000 0.220 446 A C 2.103 179.695 177.584 0.013 0.000 1.170 446 A CA 1.615 53.659 52.037 0.011 0.000 0.636 446 A CB -0.444 18.563 19.000 0.012 0.000 0.810 446 A HN 0.367 nan 8.150 nan 0.000 0.448 447 M N -0.688 118.920 119.600 0.013 0.000 2.460 447 M HA -0.121 4.359 4.480 0.000 0.000 0.263 447 M C 1.606 177.916 176.300 0.017 0.000 1.071 447 M CA 1.147 56.456 55.300 0.015 0.000 1.096 447 M CB -0.229 32.380 32.600 0.014 0.000 1.408 447 M HN 0.497 nan 8.290 nan 0.000 0.463 448 E N 0.279 120.489 120.200 0.016 0.000 2.285 448 E HA -0.054 4.296 4.350 0.000 0.000 0.194 448 E C 2.096 178.704 176.600 0.013 0.000 0.997 448 E CA 0.712 57.121 56.400 0.016 0.000 0.845 448 E CB -0.102 29.606 29.700 0.014 0.000 0.782 448 E HN 0.502 nan 8.360 nan 0.000 0.491 449 A N 2.507 125.334 122.820 0.012 0.000 1.903 449 A HA -0.177 4.143 4.320 0.000 0.000 0.219 449 A C -0.239 177.351 177.584 0.010 0.000 1.191 449 A CA 1.536 53.579 52.037 0.010 0.000 0.638 449 A CB -1.474 17.532 19.000 0.011 0.000 0.823 449 A HN 0.168 nan 8.150 nan 0.000 0.451 450 P HA -0.141 nan 4.420 nan 0.000 0.215 450 P C 1.813 179.122 177.300 0.015 0.000 1.157 450 P CA 0.956 64.066 63.100 0.015 0.000 0.863 450 P CB -0.149 31.562 31.700 0.019 0.000 0.787 451 L N -0.607 120.627 121.223 0.017 0.000 2.042 451 L HA -0.212 4.128 4.340 0.000 0.000 0.210 451 L C 2.457 179.329 176.870 0.003 0.000 1.076 451 L CA 1.830 56.681 54.840 0.018 0.000 0.749 451 L CB -0.296 41.776 42.059 0.023 0.000 0.893 451 L HN -0.178 nan 8.230 nan 0.000 0.432 452 R N -0.944 119.554 120.500 -0.002 0.000 2.092 452 R HA -0.207 4.133 4.340 0.000 0.000 0.231 452 R C 2.295 178.588 176.300 -0.011 0.000 1.119 452 R CA 1.556 57.647 56.100 -0.014 0.000 0.970 452 R CB -0.269 30.026 30.300 -0.009 0.000 0.864 452 R HN 0.405 nan 8.270 nan 0.000 0.440 453 Q N 1.047 120.846 119.800 -0.001 0.000 2.123 453 Q HA -0.031 4.309 4.340 0.000 0.000 0.199 453 Q C 1.808 177.811 176.000 0.005 0.000 0.966 453 Q CA 1.307 57.111 55.803 0.001 0.000 0.845 453 Q CB -0.047 28.694 28.738 0.005 0.000 0.907 453 Q HN 0.303 nan 8.270 nan 0.000 0.439 454 I N -0.594 119.982 120.570 0.012 0.000 2.163 454 I HA -0.295 3.875 4.170 0.000 0.000 0.243 454 I C 2.001 178.136 176.117 0.029 0.000 1.085 454 I CA 1.029 62.343 61.300 0.024 0.000 1.347 454 I CB -0.299 37.723 38.000 0.036 0.000 1.044 454 I HN 0.079 nan 8.210 nan 0.000 0.408 455 V N 0.493 120.411 119.914 0.007 0.000 2.261 455 V HA -0.298 3.822 4.120 0.000 0.000 0.246 455 V C 2.413 178.495 176.094 -0.020 0.000 1.047 455 V CA 1.751 64.033 62.300 -0.031 0.000 1.015 455 V CB -0.620 31.115 31.823 -0.147 0.000 0.642 455 V HN 0.339 nan 8.190 nan 0.000 0.446 456 L N 0.982 122.193 121.223 -0.020 0.000 2.043 456 L HA -0.214 4.126 4.340 0.000 0.000 0.212 456 L C 2.186 179.056 176.870 -0.001 0.000 1.075 456 L CA 2.036 56.869 54.840 -0.012 0.000 0.752 456 L CB -0.863 41.190 42.059 -0.010 0.000 0.891 456 L HN 0.371 nan 8.230 nan 0.000 0.432 457 N N -1.473 117.231 118.700 0.005 0.000 2.381 457 N HA -0.132 4.608 4.740 0.000 0.000 0.182 457 N C 1.765 177.282 175.510 0.013 0.000 1.025 457 N CA 1.465 54.519 53.050 0.008 0.000 0.888 457 N CB -0.724 37.768 38.487 0.008 0.000 0.965 457 N HN 0.429 nan 8.380 nan 0.000 0.438 458 C N -0.436 118.878 119.300 0.024 0.000 2.437 458 C HA 0.156 4.616 4.460 0.000 0.000 0.283 458 C C 1.818 176.823 174.990 0.024 0.000 1.424 458 C CA 0.582 59.621 59.018 0.035 0.000 1.782 458 C CB -1.235 26.554 27.740 0.081 0.000 1.833 458 C HN 0.637 nan 8.230 nan 0.000 0.532 459 G N 0.356 109.163 108.800 0.012 0.000 2.141 459 G HA2 -0.166 3.794 3.960 0.000 0.000 0.242 459 G HA3 -0.166 3.794 3.960 0.000 0.000 0.242 459 G C -0.148 174.754 174.900 0.003 0.000 0.982 459 G CA 0.265 45.369 45.100 0.007 0.000 0.662 459 G HN 0.498 nan 8.290 nan 0.000 0.527 460 E N 0.297 120.493 120.200 -0.007 0.000 2.302 460 E HA 0.456 4.806 4.350 0.000 0.000 0.255 460 E C 0.211 176.782 176.600 -0.049 0.000 1.099 460 E CA -0.662 55.721 56.400 -0.029 0.000 0.929 460 E CB 0.553 30.218 29.700 -0.058 0.000 1.203 460 E HN 0.504 nan 8.360 nan 0.000 0.459 461 E N 1.733 121.899 120.200 -0.058 0.000 2.089 461 E HA 0.120 4.470 4.350 0.000 0.000 0.284 461 E C -1.684 174.871 176.600 -0.074 0.000 1.023 461 E CA -1.676 54.695 56.400 -0.050 0.000 0.819 461 E CB 0.959 30.642 29.700 -0.028 0.000 1.076 461 E HN 0.122 nan 8.360 nan 0.000 0.396 462 P HA -0.180 nan 4.420 nan 0.000 0.215 462 P C 1.256 178.528 177.300 -0.046 0.000 1.157 462 P CA 1.121 64.184 63.100 -0.062 0.000 0.868 462 P CB 0.301 31.980 31.700 -0.035 0.000 0.788 463 S N -0.874 114.809 115.700 -0.028 0.000 2.368 463 S HA -0.103 4.367 4.470 0.000 0.000 0.225 463 S C 1.993 176.586 174.600 -0.011 0.000 1.030 463 S CA 1.128 59.319 58.200 -0.015 0.000 0.999 463 S CB -1.110 62.085 63.200 -0.009 0.000 0.844 463 S HN -0.079 nan 8.310 nan 0.000 0.459 464 V N 1.207 121.111 119.914 -0.016 0.000 2.295 464 V HA -0.135 3.985 4.120 0.000 0.000 0.246 464 V C 2.289 178.391 176.094 0.013 0.000 1.049 464 V CA 1.533 63.832 62.300 -0.001 0.000 1.024 464 V CB -0.678 31.146 31.823 0.001 0.000 0.648 464 V HN 0.338 nan 8.190 nan 0.000 0.447 465 V N 0.256 120.146 119.914 -0.039 0.000 2.358 465 V HA -0.235 3.885 4.120 0.000 0.000 0.246 465 V C 2.715 178.828 176.094 0.031 0.000 1.047 465 V CA 1.901 64.175 62.300 -0.045 0.000 1.035 465 V CB -1.197 30.398 31.823 -0.381 0.000 0.658 465 V HN 0.552 nan 8.190 nan 0.000 0.452 466 A N 0.563 123.381 122.820 -0.003 0.000 1.892 466 A HA -0.334 3.986 4.320 0.000 0.000 0.218 466 A C 2.076 179.687 177.584 0.046 0.000 1.188 466 A CA 2.583 54.634 52.037 0.024 0.000 0.631 466 A CB -0.929 18.076 19.000 0.008 0.000 0.822 466 A HN 0.614 nan 8.150 nan 0.000 0.447 467 N N -1.053 117.667 118.700 0.033 0.000 2.244 467 N HA -0.099 4.641 4.740 0.000 0.000 0.183 467 N C 1.640 177.174 175.510 0.040 0.000 1.016 467 N CA 2.081 55.148 53.050 0.029 0.000 0.866 467 N CB -0.256 38.239 38.487 0.014 0.000 0.980 467 N HN 0.423 nan 8.380 nan 0.000 0.430 468 T N -0.704 113.883 114.554 0.055 0.000 2.809 468 T HA -0.019 4.331 4.350 0.000 0.000 0.260 468 T C 1.943 176.740 174.700 0.161 0.000 1.039 468 T CA 1.057 63.177 62.100 0.032 0.000 1.141 468 T CB -0.341 68.468 68.868 -0.098 0.000 0.869 468 T HN -0.012 nan 8.240 nan 0.000 0.437 469 V N 1.999 122.050 119.914 0.229 0.000 2.252 469 V HA -0.229 3.891 4.120 0.000 0.000 0.249 469 V C 2.443 178.665 176.094 0.214 0.000 1.056 469 V CA 1.663 64.126 62.300 0.271 0.000 1.022 469 V CB -0.551 31.386 31.823 0.189 0.000 0.641 469 V HN 0.476 nan 8.190 nan 0.000 0.445 470 K N 0.255 120.729 120.400 0.123 0.000 2.211 470 K HA -0.120 4.200 4.320 0.000 0.000 0.204 470 K C 2.043 178.682 176.600 0.065 0.000 1.047 470 K CA 1.389 57.726 56.287 0.083 0.000 0.935 470 K CB -0.497 32.033 32.500 0.051 0.000 0.728 470 K HN 0.596 nan 8.250 nan 0.000 0.452 471 G N 0.794 109.628 108.800 0.056 0.000 2.712 471 G HA2 0.013 3.973 3.960 0.000 0.000 0.212 471 G HA3 0.013 3.973 3.960 0.000 0.000 0.212 471 G C 0.684 175.560 174.900 -0.040 0.000 1.142 471 G CA 0.322 45.425 45.100 0.004 0.000 0.789 471 G HN 0.326 nan 8.290 nan 0.000 0.535 472 G N -0.145 108.652 108.800 -0.005 0.000 2.543 472 G HA2 0.528 4.488 3.960 0.000 0.000 0.267 472 G HA3 0.528 4.488 3.960 0.000 0.000 0.267 472 G C -0.739 174.165 174.900 0.006 0.000 1.406 472 G CA -0.010 45.005 45.100 -0.141 0.000 1.048 472 G HN 0.352 nan 8.290 nan 0.000 0.548 473 D N -3.811 116.600 120.400 0.019 0.000 2.677 473 D HA 0.539 5.179 4.640 0.000 0.000 0.298 473 D C 0.762 177.124 176.300 0.102 0.000 1.250 473 D CA 0.220 54.259 54.000 0.066 0.000 0.888 473 D CB 0.369 41.181 40.800 0.021 0.000 1.397 473 D HN 1.296 nan 8.370 nan 0.000 0.461 474 G N 0.431 109.277 108.800 0.077 0.000 2.685 474 G HA2 -0.416 3.544 3.960 0.000 0.000 0.329 474 G HA3 -0.416 3.544 3.960 0.000 0.000 0.329 474 G C 0.387 175.349 174.900 0.104 0.000 1.271 474 G CA 0.807 45.953 45.100 0.075 0.000 1.003 474 G HN 0.750 nan 8.290 nan 0.000 0.549 475 N N -0.177 118.589 118.700 0.110 0.000 2.314 475 N HA 0.265 5.005 4.740 0.000 0.000 0.200 475 N C 0.210 175.805 175.510 0.141 0.000 1.135 475 N CA -0.141 52.970 53.050 0.102 0.000 0.835 475 N CB 0.241 38.769 38.487 0.069 0.000 0.989 475 N HN 0.469 nan 8.380 nan 0.000 0.478 476 Y N 1.467 121.800 120.300 0.056 0.000 2.526 476 Y HA 0.338 4.888 4.550 0.000 0.000 0.330 476 Y C 0.752 176.724 175.900 0.119 0.000 1.156 476 Y CA 0.341 58.491 58.100 0.084 0.000 1.419 476 Y CB 0.136 38.637 38.460 0.069 0.000 1.250 476 Y HN 0.030 nan 8.280 nan 0.000 0.540 477 G N 3.870 112.445 108.800 -0.376 0.000 2.650 477 G HA2 0.207 4.167 3.960 0.000 0.000 0.310 477 G HA3 0.207 4.167 3.960 0.000 0.000 0.310 477 G C -2.423 172.363 174.900 -0.190 0.000 1.270 477 G CA -0.921 44.053 45.100 -0.209 0.000 0.810 477 G HN 0.500 nan 8.290 nan 0.000 0.493 478 Y N 1.741 121.890 120.300 -0.251 0.000 2.331 478 Y HA 0.587 5.137 4.550 0.000 0.000 0.338 478 Y C -0.054 175.680 175.900 -0.277 0.000 0.976 478 Y CA -1.428 56.419 58.100 -0.421 0.000 1.137 478 Y CB 1.403 39.620 38.460 -0.404 0.000 1.172 478 Y HN 0.417 nan 8.280 nan 0.000 0.478 479 N N 4.718 122.972 118.700 -0.743 0.000 2.415 479 N HA 0.181 4.921 4.740 0.000 0.000 0.246 479 N C 0.267 175.336 175.510 -0.735 0.000 1.078 479 N CA 0.508 53.233 53.050 -0.541 0.000 0.942 479 N CB 1.360 39.624 38.487 -0.371 0.000 1.140 479 N HN 0.871 nan 8.380 nan 0.000 0.501 480 A N 3.422 125.977 122.820 -0.441 0.000 2.119 480 A HA 0.126 4.447 4.320 0.000 0.000 0.216 480 A C 1.908 179.382 177.584 -0.184 0.000 1.152 480 A CA 1.123 52.996 52.037 -0.272 0.000 0.708 480 A CB -0.216 18.781 19.000 -0.006 0.000 0.805 480 A HN 0.693 nan 8.150 nan 0.000 0.460 481 A N -0.201 122.513 122.820 -0.177 0.000 1.930 481 A HA -0.006 4.314 4.320 0.000 0.000 0.215 481 A C 2.288 179.794 177.584 -0.129 0.000 1.176 481 A CA 2.123 54.089 52.037 -0.119 0.000 0.632 481 A CB -0.767 18.178 19.000 -0.093 0.000 0.819 481 A HN 0.674 nan 8.150 nan 0.000 0.445 482 T N -3.971 110.471 114.554 -0.185 0.000 3.022 482 T HA 0.228 4.578 4.350 0.000 0.000 0.250 482 T C 0.280 174.866 174.700 -0.190 0.000 1.060 482 T CA 0.656 62.664 62.100 -0.154 0.000 1.013 482 T CB -0.187 68.596 68.868 -0.142 0.000 0.982 482 T HN 0.539 nan 8.240 nan 0.000 0.508 483 E N 1.283 121.282 120.200 -0.337 0.000 2.442 483 E HA -0.122 4.228 4.350 0.000 0.000 0.256 483 E C -0.911 175.485 176.600 -0.340 0.000 1.095 483 E CA 0.422 56.603 56.400 -0.366 0.000 0.747 483 E CB -1.066 28.604 29.700 -0.050 0.000 1.310 483 E HN 0.667 nan 8.360 nan 0.000 0.396 484 E N -0.287 119.612 120.200 -0.501 0.000 2.343 484 E HA 0.372 4.722 4.350 0.000 0.000 0.270 484 E C -0.520 175.825 176.600 -0.424 0.000 0.895 484 E CA -0.738 55.494 56.400 -0.280 0.000 0.767 484 E CB 1.030 30.656 29.700 -0.123 0.000 1.248 484 E HN 0.041 nan 8.360 nan 0.000 0.440 485 Y N 0.065 120.327 120.300 -0.064 0.000 2.300 485 Y HA 0.572 5.122 4.550 0.000 0.000 0.328 485 Y C 1.250 177.086 175.900 -0.106 0.000 1.270 485 Y CA 0.640 58.660 58.100 -0.132 0.000 1.352 485 Y CB 1.451 39.880 38.460 -0.052 0.000 1.286 485 Y HN 0.694 nan 8.280 nan 0.000 0.536 486 G N 0.616 109.402 108.800 -0.024 0.000 2.323 486 G HA2 -0.007 3.953 3.960 0.000 0.000 0.291 486 G HA3 -0.007 3.953 3.960 0.000 0.000 0.291 486 G C -1.925 172.996 174.900 0.036 0.000 1.278 486 G CA -1.170 43.974 45.100 0.073 0.000 0.860 486 G HN 0.514 nan 8.290 nan 0.000 0.504 487 N N 1.026 119.773 118.700 0.078 0.000 2.408 487 N HA 0.172 4.912 4.740 0.000 0.000 0.257 487 N C 1.655 177.177 175.510 0.020 0.000 1.064 487 N CA -0.548 52.546 53.050 0.074 0.000 0.952 487 N CB 0.956 39.492 38.487 0.081 0.000 1.093 487 N HN 0.372 nan 8.380 nan 0.000 0.490 488 M N 3.297 122.902 119.600 0.008 0.000 2.159 488 M HA -0.142 4.338 4.480 0.000 0.000 0.263 488 M C 1.538 177.837 176.300 -0.002 0.000 1.063 488 M CA 0.998 56.291 55.300 -0.012 0.000 1.110 488 M CB -0.592 32.003 32.600 -0.009 0.000 1.374 488 M HN 0.516 nan 8.290 nan 0.000 0.411 489 I N 0.926 121.504 120.570 0.013 0.000 2.163 489 I HA -0.245 3.925 4.170 0.000 0.000 0.240 489 I C 1.965 178.087 176.117 0.008 0.000 1.081 489 I CA 1.435 62.742 61.300 0.012 0.000 1.353 489 I CB -1.813 36.198 38.000 0.019 0.000 1.054 489 I HN 0.219 nan 8.210 nan 0.000 0.407 490 D N 0.593 121.001 120.400 0.014 0.000 2.158 490 D HA -0.191 4.449 4.640 0.000 0.000 0.197 490 D C 2.202 178.502 176.300 -0.000 0.000 0.995 490 D CA 1.238 55.245 54.000 0.010 0.000 0.846 490 D CB -0.262 40.549 40.800 0.019 0.000 0.941 490 D HN 0.353 nan 8.370 nan 0.000 0.456 491 M N -0.739 118.855 119.600 -0.009 0.000 2.659 491 M HA 0.119 4.599 4.480 0.000 0.000 0.243 491 M C 1.005 177.291 176.300 -0.024 0.000 1.111 491 M CA 0.564 55.850 55.300 -0.024 0.000 1.070 491 M CB 0.354 32.926 32.600 -0.045 0.000 1.525 491 M HN 0.074 nan 8.290 nan 0.000 0.517 492 G N 2.211 111.002 108.800 -0.014 0.000 2.198 492 G HA2 -0.245 3.715 3.960 0.000 0.000 0.257 492 G HA3 -0.245 3.715 3.960 0.000 0.000 0.257 492 G C -0.094 174.797 174.900 -0.016 0.000 1.042 492 G CA -0.187 44.905 45.100 -0.012 0.000 0.791 492 G HN 0.537 nan 8.290 nan 0.000 0.502 493 I N 0.778 121.337 120.570 -0.019 0.000 2.388 493 I HA 0.486 4.656 4.170 0.000 0.000 0.281 493 I C 0.413 176.526 176.117 -0.008 0.000 1.046 493 I CA -0.559 60.730 61.300 -0.020 0.000 1.187 493 I CB 0.642 38.620 38.000 -0.037 0.000 1.351 493 I HN -0.009 nan 8.210 nan 0.000 0.472 494 L N 4.730 125.952 121.223 -0.002 0.000 2.341 494 L HA 0.678 5.018 4.340 0.000 0.000 0.267 494 L C -1.055 175.821 176.870 0.010 0.000 1.009 494 L CA -0.895 53.949 54.840 0.006 0.000 0.819 494 L CB 2.215 44.279 42.059 0.007 0.000 1.323 494 L HN 0.324 nan 8.230 nan 0.000 0.425 495 D N 1.013 121.421 120.400 0.014 0.000 2.646 495 D HA 0.397 5.037 4.640 0.000 0.000 0.245 495 D C -2.619 173.693 176.300 0.021 0.000 1.099 495 D CA -1.423 52.588 54.000 0.019 0.000 0.849 495 D CB 2.464 43.276 40.800 0.020 0.000 1.448 495 D HN 0.106 nan 8.370 nan 0.000 0.489 496 P HA 0.081 nan 4.420 nan 0.000 0.267 496 P C 0.783 178.097 177.300 0.022 0.000 1.205 496 P CA -0.009 63.105 63.100 0.023 0.000 0.765 496 P CB 0.675 32.393 31.700 0.030 0.000 0.828 497 T N 2.456 117.020 114.554 0.017 0.000 2.759 497 T HA -0.209 4.141 4.350 0.000 0.000 0.269 497 T C 1.625 176.335 174.700 0.017 0.000 1.042 497 T CA 1.260 63.369 62.100 0.015 0.000 1.140 497 T CB -0.306 68.568 68.868 0.010 0.000 0.864 497 T HN 0.501 nan 8.240 nan 0.000 0.455 498 K N 0.831 121.242 120.400 0.018 0.000 2.063 498 K HA -0.124 4.196 4.320 0.000 0.000 0.208 498 K C 2.413 179.037 176.600 0.040 0.000 1.048 498 K CA 1.569 57.870 56.287 0.023 0.000 0.928 498 K CB -0.369 32.142 32.500 0.019 0.000 0.713 498 K HN 0.341 nan 8.250 nan 0.000 0.442 499 V N -0.022 119.919 119.914 0.046 0.000 2.453 499 V HA -0.143 3.977 4.120 0.000 0.000 0.247 499 V C 1.706 177.830 176.094 0.051 0.000 1.048 499 V CA 2.305 64.640 62.300 0.059 0.000 1.049 499 V CB -0.458 31.403 31.823 0.064 0.000 0.672 499 V HN 0.329 nan 8.190 nan 0.000 0.457 500 T N 0.627 115.203 114.554 0.036 0.000 2.737 500 T HA -0.133 4.218 4.350 0.000 0.000 0.265 500 T C 1.972 176.687 174.700 0.024 0.000 1.038 500 T CA 1.956 64.074 62.100 0.030 0.000 1.144 500 T CB -0.391 68.491 68.868 0.023 0.000 0.866 500 T HN 0.591 nan 8.240 nan 0.000 0.434 501 R N 1.100 121.609 120.500 0.015 0.000 2.083 501 R HA -0.111 4.229 4.340 0.000 0.000 0.237 501 R C 2.460 178.751 176.300 -0.014 0.000 1.137 501 R CA 1.884 57.981 56.100 -0.004 0.000 0.951 501 R CB -0.405 29.889 30.300 -0.010 0.000 0.851 501 R HN 0.276 nan 8.270 nan 0.000 0.434 502 S N 0.507 116.220 115.700 0.022 0.000 2.382 502 S HA -0.099 4.371 4.470 0.000 0.000 0.228 502 S C 1.997 176.673 174.600 0.128 0.000 1.027 502 S CA 1.094 59.333 58.200 0.065 0.000 0.991 502 S CB -0.146 63.172 63.200 0.197 0.000 0.823 502 S HN 0.573 nan 8.310 nan 0.000 0.469 503 A N 1.328 124.209 122.820 0.103 0.000 1.930 503 A HA 0.039 4.359 4.320 0.000 0.000 0.217 503 A C 2.105 179.735 177.584 0.077 0.000 1.175 503 A CA 1.079 53.182 52.037 0.111 0.000 0.627 503 A CB -0.628 18.416 19.000 0.074 0.000 0.815 503 A HN 0.398 nan 8.150 nan 0.000 0.443 504 L N -0.071 121.171 121.223 0.033 0.000 2.017 504 L HA -0.197 4.143 4.340 0.000 0.000 0.208 504 L C 2.506 179.364 176.870 -0.019 0.000 1.073 504 L CA 2.324 57.170 54.840 0.010 0.000 0.745 504 L CB -0.736 41.322 42.059 -0.003 0.000 0.894 504 L HN 0.498 nan 8.230 nan 0.000 0.432 505 Q N -1.901 117.849 119.800 -0.083 0.000 2.084 505 Q HA -0.228 4.112 4.340 0.000 0.000 0.202 505 Q C 2.119 178.001 176.000 -0.198 0.000 0.978 505 Q CA 2.039 57.731 55.803 -0.185 0.000 0.844 505 Q CB -0.271 28.276 28.738 -0.318 0.000 0.898 505 Q HN 0.519 nan 8.270 nan 0.000 0.426 506 Y N -0.060 120.243 120.300 0.006 0.000 2.243 506 Y HA -0.062 4.488 4.550 0.000 0.000 0.293 506 Y C 2.354 178.257 175.900 0.005 0.000 1.124 506 Y CA 0.667 58.770 58.100 0.005 0.000 1.159 506 Y CB -0.729 37.735 38.460 0.005 0.000 1.008 506 Y HN 0.104 nan 8.280 nan 0.000 0.527 507 A N 0.340 123.249 122.820 0.147 0.000 1.873 507 A HA -0.251 4.069 4.320 0.000 0.000 0.218 507 A C 2.473 180.091 177.584 0.056 0.000 1.193 507 A CA 2.531 54.618 52.037 0.084 0.000 0.629 507 A CB -1.352 17.684 19.000 0.061 0.000 0.826 507 A HN 0.402 nan 8.150 nan 0.000 0.447 508 A N -1.189 121.650 122.820 0.032 0.000 1.930 508 A HA -0.049 4.271 4.320 0.000 0.000 0.217 508 A C 2.468 180.063 177.584 0.018 0.000 1.175 508 A CA 2.133 54.179 52.037 0.015 0.000 0.627 508 A CB -0.934 18.063 19.000 -0.005 0.000 0.815 508 A HN 0.623 nan 8.150 nan 0.000 0.443 509 S N -0.479 115.235 115.700 0.023 0.000 2.353 509 S HA -0.143 4.327 4.470 0.000 0.000 0.222 509 S C 1.908 176.540 174.600 0.053 0.000 1.035 509 S CA 1.864 60.086 58.200 0.036 0.000 1.025 509 S CB -0.513 62.721 63.200 0.058 0.000 0.902 509 S HN 0.301 nan 8.310 nan 0.000 0.440 510 V N 2.121 122.078 119.914 0.073 0.000 2.427 510 V HA -0.064 4.056 4.120 0.000 0.000 0.248 510 V C 2.837 178.954 176.094 0.039 0.000 1.051 510 V CA 1.623 63.956 62.300 0.056 0.000 1.048 510 V CB -1.316 30.542 31.823 0.059 0.000 0.666 510 V HN 0.618 nan 8.190 nan 0.000 0.456 511 A N 0.609 123.451 122.820 0.037 0.000 1.898 511 A HA -0.063 4.257 4.320 0.000 0.000 0.216 511 A C 2.421 180.019 177.584 0.022 0.000 1.181 511 A CA 1.860 53.913 52.037 0.027 0.000 0.620 511 A CB -1.170 17.845 19.000 0.024 0.000 0.819 511 A HN 0.510 nan 8.150 nan 0.000 0.442 512 G N -0.121 108.692 108.800 0.021 0.000 2.408 512 G HA2 -0.125 3.835 3.960 0.000 0.000 0.217 512 G HA3 -0.125 3.835 3.960 0.000 0.000 0.217 512 G C 1.530 176.441 174.900 0.018 0.000 1.150 512 G CA 0.967 46.077 45.100 0.017 0.000 0.776 512 G HN 0.435 nan 8.290 nan 0.000 0.542 513 L N -0.015 121.221 121.223 0.022 0.000 2.013 513 L HA -0.158 4.182 4.340 0.000 0.000 0.212 513 L C 3.116 179.998 176.870 0.019 0.000 1.073 513 L CA 1.408 56.261 54.840 0.021 0.000 0.753 513 L CB -0.424 41.649 42.059 0.023 0.000 0.890 513 L HN 0.234 nan 8.230 nan 0.000 0.432 514 M N -0.789 118.823 119.600 0.020 0.000 2.200 514 M HA -0.153 4.327 4.480 0.000 0.000 0.265 514 M C 2.292 178.603 176.300 0.018 0.000 1.066 514 M CA 1.685 56.997 55.300 0.019 0.000 1.127 514 M CB -0.386 32.227 32.600 0.020 0.000 1.379 514 M HN 0.212 nan 8.290 nan 0.000 0.420 515 I N 0.399 120.979 120.570 0.017 0.000 2.614 515 I HA -0.182 3.988 4.170 0.000 0.000 0.258 515 I C 1.617 177.744 176.117 0.017 0.000 1.189 515 I CA 1.234 62.544 61.300 0.016 0.000 1.462 515 I CB -0.330 37.678 38.000 0.014 0.000 1.092 515 I HN 0.386 nan 8.210 nan 0.000 0.442 516 T N -3.662 110.902 114.554 0.017 0.000 3.215 516 T HA 0.175 4.525 4.350 0.000 0.000 0.271 516 T C 0.520 175.233 174.700 0.020 0.000 1.012 516 T CA -0.310 61.801 62.100 0.019 0.000 0.899 516 T CB -0.296 68.582 68.868 0.017 0.000 1.089 516 T HN -0.105 nan 8.240 nan 0.000 0.552 517 T N 2.399 116.964 114.554 0.019 0.000 2.817 517 T HA 0.299 4.649 4.350 0.000 0.000 0.293 517 T C 0.706 175.420 174.700 0.022 0.000 0.964 517 T CA -0.317 61.793 62.100 0.018 0.000 1.085 517 T CB 1.415 70.291 68.868 0.014 0.000 0.921 517 T HN 0.079 nan 8.240 nan 0.000 0.502 518 E N 0.741 120.958 120.200 0.028 0.000 2.413 518 E HA 0.185 4.535 4.350 0.000 0.000 0.203 518 E C 0.048 176.663 176.600 0.025 0.000 0.957 518 E CA 0.008 56.441 56.400 0.056 0.000 0.950 518 E CB 0.431 30.187 29.700 0.093 0.000 0.957 518 E HN 0.600 nan 8.360 nan 0.000 0.497 519 C N 0.288 119.554 119.300 -0.057 0.000 2.880 519 C HA 0.724 5.184 4.460 0.000 0.000 0.320 519 C C -1.364 173.532 174.990 -0.156 0.000 1.176 519 C CA -0.733 58.142 59.018 -0.239 0.000 1.390 519 C CB 0.284 27.820 27.740 -0.339 0.000 1.846 519 C HN 0.168 nan 8.230 nan 0.000 0.478 520 M N 5.085 124.594 119.600 -0.151 0.000 2.326 520 M HA 0.574 5.054 4.480 0.000 0.000 0.306 520 M C -1.066 175.287 176.300 0.089 0.000 1.054 520 M CA -0.559 54.766 55.300 0.041 0.000 0.922 520 M CB 2.117 34.872 32.600 0.258 0.000 1.632 520 M HN 0.422 nan 8.290 nan 0.000 0.436 521 V N 1.419 121.339 119.914 0.010 0.000 2.448 521 V HA 0.741 4.861 4.120 0.000 0.000 0.295 521 V C -0.251 175.765 176.094 -0.130 0.000 1.025 521 V CA -0.424 61.859 62.300 -0.028 0.000 0.859 521 V CB 1.757 33.555 31.823 -0.041 0.000 0.988 521 V HN 0.940 nan 8.190 nan 0.000 0.431 522 T N 1.891 116.316 114.554 -0.214 0.000 2.843 522 T HA 0.390 4.740 4.350 0.000 0.000 0.302 522 T C -1.239 173.340 174.700 -0.200 0.000 1.232 522 T CA -0.585 61.333 62.100 -0.302 0.000 1.009 522 T CB 1.813 70.314 68.868 -0.613 0.000 1.254 522 T HN 0.655 nan 8.240 nan 0.000 0.504 523 D N 2.121 122.423 120.400 -0.163 0.000 2.443 523 D HA 0.215 4.855 4.640 0.000 0.000 0.239 523 D C 0.130 176.374 176.300 -0.094 0.000 1.136 523 D CA -0.082 53.858 54.000 -0.100 0.000 0.879 523 D CB 0.339 41.092 40.800 -0.078 0.000 1.195 523 D HN 0.230 nan 8.370 nan 0.000 0.443 524 L N 4.200 125.397 121.223 -0.042 0.000 2.490 524 L HA 0.146 4.486 4.340 0.000 0.000 0.274 524 L C -1.871 174.987 176.870 -0.020 0.000 1.201 524 L CA -1.367 53.466 54.840 -0.012 0.000 0.869 524 L CB -0.253 41.810 42.059 0.006 0.000 1.123 524 L HN 0.266 nan 8.230 nan 0.000 0.484 525 P HA 0.202 nan 4.420 nan 0.000 0.267 525 P C -0.714 176.583 177.300 -0.004 0.000 1.328 525 P CA 0.158 63.252 63.100 -0.010 0.000 0.990 525 P CB 0.314 32.018 31.700 0.006 0.000 1.168 526 K N 0.000 120.394 120.400 -0.009 0.000 2.780 526 K HA 0.000 4.320 4.320 0.000 0.000 0.191 526 K CA 0.000 56.284 56.287 -0.005 0.000 0.838 526 K CB 0.000 32.500 32.500 -0.001 0.000 1.064 526 K HN 0.000 nan 8.250 nan 0.000 0.543