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 1kp8_1_F DATA FIRST_RESID 2 DATA SEQUENCE AAKDVKFGND AGVKMLRGVN VLADAVKVTL GPKGRNVVLD KSFGAPTITK DATA SEQUENCE DGVSVAREIE LEDKFENMGA QMVKEVASKA NDAAGDGTTT ATVLAQAIIT DATA SEQUENCE EGLKAVAAGM NPMDLKRGID KAVTVAVEEL KALSVPCSDS KAIAQVGTIS DATA SEQUENCE ANSDETVGKL IAEAMDKVGK EGVITVEDGT GLQDELDVVE GMQFDRGYLS DATA SEQUENCE PYFINKPETG AVELESPFIL LADKKISNIR EMLPVLEAVA KAGKPLLIIA DATA SEQUENCE EDVEGEALAT LVVNTMRGIV KVAAVKAPGF GDRRKAMLQD IATLTGGTVI DATA SEQUENCE SEEIGMELEK ATLEDLGQAK RVVINKDTTT IIDGVGEEAA IQGRVAQIRQ DATA SEQUENCE QIEEATSDYD REKLQERVAK LAGGVAVIKV GAATEVEMKE KKARVEDALH DATA SEQUENCE ATRAAVEEGV VAGGGVALIR VASKLADLRG QNADQNVGIK 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 0.000 177.582 177.584 -0.003 0.000 1.274 2 A CA 0.000 52.033 52.037 -0.006 0.000 0.836 2 A CB 0.000 18.993 19.000 -0.012 0.000 0.831 3 A N 1.483 124.304 122.820 0.002 0.000 2.561 3 A HA 0.514 4.835 4.320 0.000 0.000 0.234 3 A C 0.225 177.813 177.584 0.006 0.000 1.055 3 A CA 0.493 52.535 52.037 0.009 0.000 0.756 3 A CB -0.052 18.955 19.000 0.013 0.000 0.986 3 A HN 0.628 nan 8.150 nan 0.000 0.505 4 K N 1.146 121.556 120.400 0.017 0.000 2.281 4 K HA 0.442 4.762 4.320 0.000 0.000 0.242 4 K C -1.190 175.441 176.600 0.052 0.000 0.971 4 K CA -0.721 55.576 56.287 0.017 0.000 0.834 4 K CB 1.690 34.200 32.500 0.016 0.000 1.181 4 K HN 0.745 nan 8.250 nan 0.000 0.435 5 D N 1.025 121.468 120.400 0.072 0.000 2.217 5 D HA 0.384 5.024 4.640 0.000 0.000 0.243 5 D C -1.247 175.215 176.300 0.270 0.000 1.054 5 D CA -0.570 53.541 54.000 0.185 0.000 0.838 5 D CB 1.416 42.367 40.800 0.252 0.000 1.162 5 D HN 0.046 nan 8.370 nan 0.000 0.472 6 V N 4.184 124.227 119.914 0.217 0.000 2.531 6 V HA 0.436 4.556 4.120 0.000 0.000 0.301 6 V C -0.007 176.080 176.094 -0.012 0.000 1.034 6 V CA -0.783 61.578 62.300 0.102 0.000 0.865 6 V CB 1.858 33.718 31.823 0.063 0.000 0.995 6 V HN 0.394 nan 8.190 nan 0.000 0.424 7 K N 3.753 124.013 120.400 -0.233 0.000 2.318 7 K HA 0.775 5.095 4.320 0.000 0.000 0.249 7 K C -1.521 174.809 176.600 -0.451 0.000 0.942 7 K CA -0.485 55.613 56.287 -0.315 0.000 0.808 7 K CB 2.516 34.619 32.500 -0.663 0.000 1.189 7 K HN 0.455 nan 8.250 nan 0.000 0.428 8 F N -0.220 119.672 119.950 -0.097 0.000 2.598 8 F HA 0.409 4.936 4.527 0.000 0.000 0.327 8 F C 1.394 177.158 175.800 -0.061 0.000 1.057 8 F CA -0.138 57.828 58.000 -0.055 0.000 0.957 8 F CB 1.439 40.418 39.000 -0.035 0.000 1.278 8 F HN 0.801 nan 8.300 nan 0.000 0.484 9 G N 1.482 110.377 108.800 0.159 0.000 2.648 9 G HA2 -0.436 3.524 3.960 0.000 0.000 0.357 9 G HA3 -0.436 3.524 3.960 0.000 0.000 0.357 9 G C 1.275 176.189 174.900 0.024 0.000 1.342 9 G CA 1.012 46.158 45.100 0.076 0.000 0.978 9 G HN 0.720 nan 8.290 nan 0.000 0.532 10 N N 0.835 119.545 118.700 0.017 0.000 2.069 10 N HA -0.165 4.575 4.740 0.000 0.000 0.196 10 N C 1.809 177.304 175.510 -0.026 0.000 1.024 10 N CA 2.103 55.151 53.050 -0.003 0.000 0.869 10 N CB -0.458 38.028 38.487 -0.002 0.000 1.035 10 N HN 0.545 nan 8.380 nan 0.000 0.434 11 D N 0.493 120.873 120.400 -0.035 0.000 2.116 11 D HA -0.120 4.521 4.640 0.000 0.000 0.193 11 D C 1.812 178.024 176.300 -0.146 0.000 0.998 11 D CA 1.302 55.250 54.000 -0.086 0.000 0.836 11 D CB -0.410 40.333 40.800 -0.095 0.000 0.951 11 D HN 0.329 nan 8.370 nan 0.000 0.449 12 A N 0.594 123.328 122.820 -0.143 0.000 1.898 12 A HA 0.037 4.357 4.320 0.000 0.000 0.216 12 A C 2.387 179.930 177.584 -0.069 0.000 1.181 12 A CA 1.967 53.908 52.037 -0.161 0.000 0.620 12 A CB -1.041 17.882 19.000 -0.129 0.000 0.819 12 A HN 0.297 nan 8.150 nan 0.000 0.442 13 G N 0.100 108.876 108.800 -0.040 0.000 2.446 13 G HA2 -0.207 3.753 3.960 0.000 0.000 0.217 13 G HA3 -0.207 3.753 3.960 0.000 0.000 0.217 13 G C 1.641 176.533 174.900 -0.012 0.000 1.168 13 G CA 2.141 47.232 45.100 -0.016 0.000 0.771 13 G HN 1.051 nan 8.290 nan 0.000 0.551 14 V N -1.464 118.437 119.914 -0.022 0.000 2.515 14 V HA 0.004 4.124 4.120 0.000 0.000 0.250 14 V C 2.478 178.569 176.094 -0.005 0.000 1.058 14 V CA 1.988 64.280 62.300 -0.013 0.000 1.064 14 V CB -0.394 31.418 31.823 -0.018 0.000 0.675 14 V HN 0.083 nan 8.190 nan 0.000 0.461 15 K N 0.221 120.613 120.400 -0.014 0.000 2.025 15 K HA 0.045 4.365 4.320 0.000 0.000 0.207 15 K C 2.231 178.861 176.600 0.051 0.000 1.049 15 K CA 2.019 58.322 56.287 0.027 0.000 0.933 15 K CB -0.555 31.966 32.500 0.036 0.000 0.714 15 K HN 0.513 nan 8.250 nan 0.000 0.438 16 M N 0.409 120.034 119.600 0.042 0.000 2.086 16 M HA -0.185 4.296 4.480 0.000 0.000 0.261 16 M C 2.240 178.556 176.300 0.027 0.000 1.067 16 M CA 1.172 56.496 55.300 0.042 0.000 1.116 16 M CB -0.369 32.251 32.600 0.032 0.000 1.348 16 M HN 0.025 nan 8.290 nan 0.000 0.407 17 L N 0.562 121.796 121.223 0.018 0.000 2.042 17 L HA -0.214 4.126 4.340 0.000 0.000 0.210 17 L C 2.482 179.360 176.870 0.015 0.000 1.076 17 L CA 1.943 56.791 54.840 0.014 0.000 0.749 17 L CB -0.686 41.378 42.059 0.009 0.000 0.893 17 L HN 0.155 nan 8.230 nan 0.000 0.432 18 R N -0.020 120.490 120.500 0.017 0.000 2.081 18 R HA -0.061 4.279 4.340 0.000 0.000 0.235 18 R C 2.192 178.503 176.300 0.019 0.000 1.131 18 R CA 1.813 57.923 56.100 0.017 0.000 0.960 18 R CB -1.446 28.866 30.300 0.020 0.000 0.856 18 R HN 0.444 nan 8.270 nan 0.000 0.436 19 G N 0.032 108.847 108.800 0.025 0.000 2.421 19 G HA2 -0.234 3.726 3.960 0.000 0.000 0.216 19 G HA3 -0.234 3.726 3.960 0.000 0.000 0.216 19 G C 1.486 176.394 174.900 0.014 0.000 1.171 19 G CA 1.236 46.349 45.100 0.022 0.000 0.775 19 G HN 0.383 nan 8.290 nan 0.000 0.543 20 V N -0.013 119.910 119.914 0.015 0.000 2.515 20 V HA -0.117 4.003 4.120 0.000 0.000 0.250 20 V C 2.249 178.348 176.094 0.008 0.000 1.058 20 V CA 2.262 64.569 62.300 0.011 0.000 1.064 20 V CB -0.575 31.255 31.823 0.012 0.000 0.675 20 V HN 0.198 nan 8.190 nan 0.000 0.461 21 N N 0.994 119.700 118.700 0.009 0.000 2.120 21 N HA -0.104 4.636 4.740 0.000 0.000 0.188 21 N C 1.843 177.356 175.510 0.004 0.000 1.024 21 N CA 1.900 54.954 53.050 0.006 0.000 0.852 21 N CB -0.663 37.828 38.487 0.007 0.000 1.003 21 N HN 0.504 nan 8.380 nan 0.000 0.424 22 V N 1.560 121.477 119.914 0.005 0.000 2.295 22 V HA -0.191 3.929 4.120 0.000 0.000 0.246 22 V C 2.414 178.508 176.094 -0.000 0.000 1.049 22 V CA 1.196 63.497 62.300 0.002 0.000 1.024 22 V CB -0.589 31.236 31.823 0.003 0.000 0.648 22 V HN 0.213 nan 8.190 nan 0.000 0.447 23 L N 0.749 121.972 121.223 -0.000 0.000 1.994 23 L HA -0.089 4.252 4.340 0.000 0.000 0.208 23 L C 2.457 179.326 176.870 -0.003 0.000 1.071 23 L CA 2.416 57.255 54.840 -0.003 0.000 0.745 23 L CB -0.774 41.283 42.059 -0.003 0.000 0.892 23 L HN 0.201 nan 8.230 nan 0.000 0.431 24 A N -0.723 122.097 122.820 0.000 0.000 1.933 24 A HA -0.213 4.107 4.320 0.000 0.000 0.218 24 A C 1.961 179.545 177.584 -0.000 0.000 1.175 24 A CA 1.898 53.936 52.037 0.001 0.000 0.628 24 A CB -0.852 18.150 19.000 0.004 0.000 0.814 24 A HN 0.579 nan 8.150 nan 0.000 0.444 25 D N 0.033 120.433 120.400 -0.000 0.000 2.144 25 D HA 0.003 4.643 4.640 0.000 0.000 0.200 25 D C 2.157 178.455 176.300 -0.003 0.000 0.978 25 D CA 1.384 55.384 54.000 -0.001 0.000 0.833 25 D CB -0.367 40.433 40.800 -0.000 0.000 0.961 25 D HN 0.434 nan 8.370 nan 0.000 0.470 26 A N 0.412 123.229 122.820 -0.004 0.000 1.929 26 A HA -0.071 4.250 4.320 0.000 0.000 0.216 26 A C 2.445 180.025 177.584 -0.007 0.000 1.176 26 A CA 0.859 52.892 52.037 -0.006 0.000 0.628 26 A CB -0.430 18.566 19.000 -0.007 0.000 0.816 26 A HN 0.138 nan 8.150 nan 0.000 0.444 27 V N 1.146 121.057 119.914 -0.006 0.000 2.407 27 V HA -0.206 3.915 4.120 0.000 0.000 0.245 27 V C 2.496 178.587 176.094 -0.005 0.000 1.041 27 V CA 2.064 64.360 62.300 -0.007 0.000 1.040 27 V CB -0.584 31.235 31.823 -0.008 0.000 0.671 27 V HN 0.832 nan 8.190 nan 0.000 0.455 28 K N 1.536 121.934 120.400 -0.003 0.000 2.362 28 K HA -0.103 4.217 4.320 0.000 0.000 0.200 28 K C 1.811 178.410 176.600 -0.002 0.000 1.046 28 K CA 1.714 58.000 56.287 -0.002 0.000 0.952 28 K CB -0.663 31.837 32.500 0.000 0.000 0.753 28 K HN 0.486 nan 8.250 nan 0.000 0.466 29 V N 0.059 119.971 119.914 -0.003 0.000 2.913 29 V HA -0.132 3.989 4.120 0.000 0.000 0.260 29 V C 2.090 178.182 176.094 -0.004 0.000 1.098 29 V CA 1.733 64.031 62.300 -0.003 0.000 1.121 29 V CB -1.100 30.721 31.823 -0.004 0.000 0.714 29 V HN 0.543 nan 8.190 nan 0.000 0.487 30 T N -2.177 112.374 114.554 -0.005 0.000 3.107 30 T HA 0.271 4.622 4.350 0.000 0.000 0.249 30 T C 0.491 175.188 174.700 -0.006 0.000 1.096 30 T CA -0.111 61.986 62.100 -0.006 0.000 1.012 30 T CB -0.216 68.647 68.868 -0.009 0.000 0.977 30 T HN 0.387 nan 8.240 nan 0.000 0.527 31 L N 2.614 123.835 121.223 -0.003 0.000 2.410 31 L HA 0.565 4.905 4.340 0.000 0.000 0.273 31 L C 0.763 177.632 176.870 -0.001 0.000 1.152 31 L CA 1.512 56.350 54.840 -0.002 0.000 0.855 31 L CB -0.425 41.635 42.059 0.001 0.000 1.129 31 L HN 0.662 nan 8.230 nan 0.000 0.463 32 G N 4.467 113.265 108.800 -0.003 0.000 2.757 32 G HA2 -0.173 3.788 3.960 0.000 0.000 0.638 32 G HA3 -0.173 3.788 3.960 0.000 0.000 0.638 32 G C -1.817 173.078 174.900 -0.009 0.000 1.344 32 G CA -0.305 44.793 45.100 -0.004 0.000 0.855 32 G HN 0.623 nan 8.290 nan 0.000 0.537 33 P HA -0.050 nan 4.420 nan 0.000 0.219 33 P C 0.965 178.255 177.300 -0.016 0.000 1.146 33 P CA 1.373 64.460 63.100 -0.021 0.000 0.808 33 P CB 0.084 31.763 31.700 -0.035 0.000 0.779 34 K N 0.187 120.582 120.400 -0.008 0.000 2.493 34 K HA 0.244 4.564 4.320 0.000 0.000 0.207 34 K C 1.087 177.687 176.600 -0.002 0.000 1.033 34 K CA -0.211 56.074 56.287 -0.003 0.000 1.161 34 K CB 0.022 32.526 32.500 0.005 0.000 0.873 34 K HN 0.073 nan 8.250 nan 0.000 0.491 35 G N 1.701 110.498 108.800 -0.004 0.000 2.474 35 G HA2 0.000 3.960 3.960 0.000 0.000 0.233 35 G HA3 0.000 3.960 3.960 0.000 0.000 0.233 35 G C 0.159 175.057 174.900 -0.005 0.000 1.278 35 G CA -0.290 44.808 45.100 -0.004 0.000 0.861 35 G HN 0.080 nan 8.290 nan 0.000 0.567 36 R N 0.970 121.467 120.500 -0.004 0.000 2.607 36 R HA 0.226 4.566 4.340 0.000 0.000 0.261 36 R C 0.057 176.353 176.300 -0.006 0.000 1.051 36 R CA -0.807 55.291 56.100 -0.004 0.000 1.110 36 R CB 0.546 30.844 30.300 -0.003 0.000 1.158 36 R HN 0.646 nan 8.270 nan 0.000 0.543 37 N N -0.819 117.878 118.700 -0.006 0.000 2.530 37 N HA 0.286 5.026 4.740 0.000 0.000 0.277 37 N C -0.926 174.580 175.510 -0.007 0.000 1.168 37 N CA -0.337 52.709 53.050 -0.007 0.000 0.979 37 N CB 1.196 39.679 38.487 -0.006 0.000 1.141 37 N HN 0.085 nan 8.380 nan 0.000 0.459 38 V N 1.998 121.907 119.914 -0.008 0.000 2.540 38 V HA 0.332 4.452 4.120 0.000 0.000 0.302 38 V C -0.441 175.647 176.094 -0.010 0.000 1.035 38 V CA -0.790 61.505 62.300 -0.009 0.000 0.873 38 V CB 1.833 33.650 31.823 -0.010 0.000 0.992 38 V HN 0.325 nan 8.190 nan 0.000 0.428 39 V N 6.487 126.396 119.914 -0.010 0.000 2.407 39 V HA 0.475 4.595 4.120 0.000 0.000 0.278 39 V C -0.207 175.879 176.094 -0.013 0.000 1.037 39 V CA -0.424 61.870 62.300 -0.010 0.000 0.900 39 V CB 1.387 33.204 31.823 -0.009 0.000 0.983 39 V HN 0.616 nan 8.190 nan 0.000 0.459 40 L N 3.765 124.980 121.223 -0.014 0.000 2.305 40 L HA 0.522 4.862 4.340 0.000 0.000 0.284 40 L C -0.131 176.726 176.870 -0.022 0.000 1.013 40 L CA -0.630 54.199 54.840 -0.019 0.000 0.819 40 L CB 1.609 43.657 42.059 -0.019 0.000 1.227 40 L HN 0.497 nan 8.230 nan 0.000 0.417 41 D N 3.281 123.664 120.400 -0.028 0.000 2.399 41 D HA 0.196 4.837 4.640 0.000 0.000 0.241 41 D C -0.402 175.869 176.300 -0.047 0.000 1.133 41 D CA 0.383 54.362 54.000 -0.036 0.000 0.890 41 D CB 1.019 41.795 40.800 -0.041 0.000 1.201 41 D HN 0.369 nan 8.370 nan 0.000 0.432 42 K N 0.156 120.523 120.400 -0.054 0.000 2.340 42 K HA 0.238 4.558 4.320 0.000 0.000 0.244 42 K C 1.081 177.592 176.600 -0.148 0.000 0.973 42 K CA -0.604 55.639 56.287 -0.073 0.000 0.828 42 K CB 1.625 34.109 32.500 -0.027 0.000 1.226 42 K HN 0.376 nan 8.250 nan 0.000 0.437 43 S N 0.470 116.010 115.700 -0.266 0.000 2.428 43 S HA 0.032 4.502 4.470 0.000 0.000 0.230 43 S C 0.262 174.392 174.600 -0.784 0.000 1.014 43 S CA 0.592 58.448 58.200 -0.575 0.000 0.957 43 S CB -0.137 62.587 63.200 -0.794 0.000 0.784 43 S HN 0.369 nan 8.310 nan 0.000 0.499 44 F N 1.008 120.954 119.950 -0.006 0.000 2.569 44 F HA 0.695 5.222 4.527 0.000 0.000 0.312 44 F C 0.858 176.654 175.800 -0.006 0.000 1.109 44 F CA -0.323 57.673 58.000 -0.006 0.000 0.919 44 F CB 1.509 40.505 39.000 -0.006 0.000 1.211 44 F HN 0.392 nan 8.300 nan 0.000 0.446 45 G N 0.985 109.900 108.800 0.193 0.000 2.681 45 G HA2 0.305 4.265 3.960 0.000 0.000 0.220 45 G HA3 0.305 4.265 3.960 0.000 0.000 0.220 45 G C -0.633 174.301 174.900 0.057 0.000 1.353 45 G CA -0.575 44.587 45.100 0.102 0.000 0.872 45 G HN 1.261 nan 8.290 nan 0.000 0.557 46 A N 0.742 123.584 122.820 0.038 0.000 2.386 46 A HA 0.725 5.045 4.320 0.000 0.000 0.248 46 A C -1.254 176.338 177.584 0.014 0.000 1.082 46 A CA -0.001 52.049 52.037 0.021 0.000 0.789 46 A CB -0.219 18.791 19.000 0.016 0.000 1.025 46 A HN 0.740 nan 8.150 nan 0.000 0.490 47 P HA 0.253 nan 4.420 nan 0.000 0.272 47 P C -0.201 177.098 177.300 -0.002 0.000 1.240 47 P CA -0.036 63.062 63.100 -0.004 0.000 0.791 47 P CB 0.379 32.075 31.700 -0.008 0.000 0.978 48 T N 1.533 116.084 114.554 -0.006 0.000 2.856 48 T HA 0.465 4.815 4.350 0.000 0.000 0.292 48 T C 0.234 174.930 174.700 -0.007 0.000 0.980 48 T CA -0.087 62.009 62.100 -0.005 0.000 1.091 48 T CB -0.047 68.816 68.868 -0.008 0.000 0.936 48 T HN 0.172 nan 8.240 nan 0.000 0.503 49 I N 2.694 123.261 120.570 -0.006 0.000 2.411 49 I HA 0.423 4.593 4.170 0.000 0.000 0.284 49 I C 0.261 176.373 176.117 -0.008 0.000 1.012 49 I CA -0.493 60.803 61.300 -0.007 0.000 1.119 49 I CB 1.759 39.756 38.000 -0.005 0.000 1.261 49 I HN 0.526 nan 8.210 nan 0.000 0.448 50 T N 4.311 118.859 114.554 -0.009 0.000 2.883 50 T HA 0.446 4.796 4.350 0.000 0.000 0.296 50 T C 0.009 174.703 174.700 -0.011 0.000 1.117 50 T CA -0.526 61.567 62.100 -0.011 0.000 1.006 50 T CB 1.863 70.723 68.868 -0.013 0.000 1.191 50 T HN 0.638 nan 8.240 nan 0.000 0.508 51 K N 1.272 121.664 120.400 -0.012 0.000 2.469 51 K HA 0.210 4.530 4.320 0.000 0.000 0.204 51 K C -0.771 175.821 176.600 -0.014 0.000 1.047 51 K CA -0.244 56.036 56.287 -0.012 0.000 1.072 51 K CB 0.564 33.057 32.500 -0.011 0.000 0.863 51 K HN 0.473 nan 8.250 nan 0.000 0.530 52 D N 0.042 120.432 120.400 -0.016 0.000 2.359 52 D HA 0.137 4.777 4.640 0.000 0.000 0.230 52 D C 1.249 177.537 176.300 -0.020 0.000 1.118 52 D CA -0.163 53.826 54.000 -0.019 0.000 0.844 52 D CB 1.321 42.108 40.800 -0.022 0.000 1.059 52 D HN 0.158 nan 8.370 nan 0.000 0.493 53 G N 2.463 111.252 108.800 -0.019 0.000 2.476 53 G HA2 -0.258 3.702 3.960 0.000 0.000 0.218 53 G HA3 -0.258 3.702 3.960 0.000 0.000 0.218 53 G C 1.513 176.400 174.900 -0.022 0.000 1.164 53 G CA 0.848 45.937 45.100 -0.018 0.000 0.768 53 G HN 0.489 nan 8.290 nan 0.000 0.560 54 V N 0.972 120.869 119.914 -0.027 0.000 2.407 54 V HA -0.185 3.935 4.120 0.000 0.000 0.248 54 V C 3.111 179.189 176.094 -0.027 0.000 1.055 54 V CA 2.203 64.485 62.300 -0.030 0.000 1.049 54 V CB -0.515 31.286 31.823 -0.037 0.000 0.662 54 V HN 0.372 nan 8.190 nan 0.000 0.455 55 S N -0.200 115.485 115.700 -0.025 0.000 2.382 55 S HA -0.160 4.310 4.470 0.000 0.000 0.228 55 S C 1.989 176.576 174.600 -0.021 0.000 1.027 55 S CA 1.500 59.686 58.200 -0.023 0.000 0.991 55 S CB -0.177 63.011 63.200 -0.021 0.000 0.823 55 S HN 0.406 nan 8.310 nan 0.000 0.469 56 V N 1.953 121.855 119.914 -0.020 0.000 2.270 56 V HA -0.159 3.961 4.120 0.000 0.000 0.245 56 V C 2.682 178.765 176.094 -0.019 0.000 1.043 56 V CA 1.617 63.907 62.300 -0.018 0.000 1.014 56 V CB -1.286 30.528 31.823 -0.015 0.000 0.645 56 V HN 0.527 nan 8.190 nan 0.000 0.447 57 A N 0.097 122.905 122.820 -0.020 0.000 1.892 57 A HA -0.279 4.041 4.320 0.000 0.000 0.218 57 A C 2.343 179.913 177.584 -0.023 0.000 1.188 57 A CA 2.069 54.093 52.037 -0.021 0.000 0.631 57 A CB -0.614 18.372 19.000 -0.023 0.000 0.822 57 A HN 0.499 nan 8.150 nan 0.000 0.447 58 R N -0.554 119.930 120.500 -0.026 0.000 2.159 58 R HA -0.120 4.220 4.340 0.000 0.000 0.237 58 R C 1.366 177.650 176.300 -0.026 0.000 1.131 58 R CA 1.313 57.397 56.100 -0.027 0.000 0.982 58 R CB -0.184 30.099 30.300 -0.028 0.000 0.868 58 R HN 0.537 nan 8.270 nan 0.000 0.453 59 E N 0.179 120.364 120.200 -0.025 0.000 2.442 59 E HA 0.039 4.389 4.350 0.000 0.000 0.195 59 E C 0.404 176.989 176.600 -0.024 0.000 1.030 59 E CA 0.186 56.571 56.400 -0.025 0.000 0.869 59 E CB 0.299 29.984 29.700 -0.025 0.000 0.857 59 E HN 0.159 nan 8.360 nan 0.000 0.505 60 I N 2.258 122.815 120.570 -0.021 0.000 2.436 60 I HA 0.133 4.303 4.170 0.000 0.000 0.289 60 I C 0.349 176.454 176.117 -0.020 0.000 1.083 60 I CA 0.257 61.546 61.300 -0.019 0.000 1.372 60 I CB -0.088 37.902 38.000 -0.016 0.000 1.408 60 I HN -0.048 nan 8.210 nan 0.000 0.516 61 E N 7.140 127.328 120.200 -0.021 0.000 2.304 61 E HA 0.544 4.894 4.350 0.000 0.000 0.277 61 E C -1.654 174.934 176.600 -0.020 0.000 0.898 61 E CA -0.609 55.778 56.400 -0.023 0.000 0.764 61 E CB 2.044 31.728 29.700 -0.027 0.000 1.216 61 E HN 0.446 nan 8.360 nan 0.000 0.419 62 L N 3.157 124.369 121.223 -0.018 0.000 2.334 62 L HA 0.404 4.744 4.340 0.000 0.000 0.270 62 L C 1.463 178.323 176.870 -0.017 0.000 1.018 62 L CA -0.527 54.306 54.840 -0.012 0.000 0.811 62 L CB 1.470 43.527 42.059 -0.003 0.000 1.271 62 L HN 0.745 nan 8.230 nan 0.000 0.443 63 E N 0.484 120.677 120.200 -0.011 0.000 2.046 63 E HA -0.161 4.189 4.350 0.000 0.000 0.190 63 E C 0.486 177.080 176.600 -0.011 0.000 0.982 63 E CA 0.470 56.863 56.400 -0.012 0.000 0.800 63 E CB 0.252 29.949 29.700 -0.006 0.000 0.756 63 E HN 0.654 nan 8.360 nan 0.000 0.449 64 D N 0.755 121.160 120.400 0.008 0.000 2.401 64 D HA -0.065 4.576 4.640 0.000 0.000 0.254 64 D C 0.660 176.958 176.300 -0.004 0.000 1.192 64 D CA 0.071 54.089 54.000 0.030 0.000 0.885 64 D CB 0.924 41.767 40.800 0.072 0.000 1.147 64 D HN 0.059 nan 8.370 nan 0.000 0.478 65 K N 3.565 123.917 120.400 -0.079 0.000 2.113 65 K HA -0.174 4.147 4.320 0.000 0.000 0.208 65 K C 1.854 178.290 176.600 -0.272 0.000 1.047 65 K CA 1.187 57.338 56.287 -0.227 0.000 0.928 65 K CB -0.256 32.011 32.500 -0.388 0.000 0.716 65 K HN 0.491 nan 8.250 nan 0.000 0.446 66 F N 1.632 121.571 119.950 -0.019 0.000 2.187 66 F HA -0.032 4.495 4.527 0.000 0.000 0.295 66 F C 2.396 178.185 175.800 -0.018 0.000 1.091 66 F CA 0.930 58.917 58.000 -0.022 0.000 1.308 66 F CB -0.427 38.559 39.000 -0.022 0.000 1.030 66 F HN 0.070 nan 8.300 nan 0.000 0.487 67 E N 0.025 120.324 120.200 0.164 0.000 2.110 67 E HA -0.260 4.090 4.350 0.000 0.000 0.193 67 E C 1.794 178.419 176.600 0.041 0.000 0.988 67 E CA 1.337 57.788 56.400 0.085 0.000 0.804 67 E CB -0.344 29.395 29.700 0.063 0.000 0.745 67 E HN 0.297 nan 8.360 nan 0.000 0.458 68 N N 0.555 119.264 118.700 0.014 0.000 2.166 68 N HA -0.138 4.602 4.740 0.000 0.000 0.186 68 N C 1.705 177.206 175.510 -0.015 0.000 1.019 68 N CA 1.181 54.224 53.050 -0.013 0.000 0.856 68 N CB 0.029 38.493 38.487 -0.038 0.000 0.993 68 N HN 0.078 nan 8.380 nan 0.000 0.426 69 M N -0.771 118.819 119.600 -0.016 0.000 2.117 69 M HA -0.019 4.462 4.480 0.000 0.000 0.262 69 M C 2.182 178.489 176.300 0.010 0.000 1.065 69 M CA 1.660 56.953 55.300 -0.012 0.000 1.114 69 M CB -0.574 32.020 32.600 -0.010 0.000 1.361 69 M HN 0.304 nan 8.290 nan 0.000 0.408 70 G N -0.038 108.781 108.800 0.030 0.000 2.440 70 G HA2 -0.184 3.776 3.960 0.000 0.000 0.218 70 G HA3 -0.184 3.776 3.960 0.000 0.000 0.218 70 G C 1.615 176.523 174.900 0.014 0.000 1.154 70 G CA 1.091 46.208 45.100 0.027 0.000 0.767 70 G HN 0.545 nan 8.290 nan 0.000 0.552 71 A N 0.094 122.920 122.820 0.009 0.000 1.877 71 A HA -0.073 4.247 4.320 0.000 0.000 0.216 71 A C 2.421 180.002 177.584 -0.005 0.000 1.186 71 A CA 2.012 54.050 52.037 0.001 0.000 0.620 71 A CB -0.407 18.592 19.000 -0.002 0.000 0.822 71 A HN 0.309 nan 8.150 nan 0.000 0.443 72 Q N -0.550 119.244 119.800 -0.009 0.000 2.170 72 Q HA -0.123 4.218 4.340 0.000 0.000 0.203 72 Q C 2.134 178.127 176.000 -0.011 0.000 0.976 72 Q CA 1.522 57.316 55.803 -0.015 0.000 0.858 72 Q CB -0.577 28.149 28.738 -0.021 0.000 0.907 72 Q HN 0.777 nan 8.270 nan 0.000 0.433 73 M N -0.433 119.165 119.600 -0.003 0.000 2.067 73 M HA -0.128 4.352 4.480 0.000 0.000 0.260 73 M C 2.240 178.542 176.300 0.004 0.000 1.069 73 M CA 1.241 56.542 55.300 0.002 0.000 1.117 73 M CB -0.447 32.158 32.600 0.009 0.000 1.334 73 M HN 0.075 nan 8.290 nan 0.000 0.407 74 V N 0.162 120.080 119.914 0.006 0.000 2.913 74 V HA -0.204 3.917 4.120 0.000 0.000 0.260 74 V C 1.973 178.066 176.094 -0.002 0.000 1.098 74 V CA 1.694 63.999 62.300 0.008 0.000 1.121 74 V CB -0.500 31.329 31.823 0.011 0.000 0.714 74 V HN 0.400 nan 8.190 nan 0.000 0.487 75 K N -0.330 120.064 120.400 -0.010 0.000 2.283 75 K HA -0.112 4.208 4.320 0.000 0.000 0.202 75 K C 2.042 178.623 176.600 -0.033 0.000 1.048 75 K CA 1.182 57.456 56.287 -0.021 0.000 0.948 75 K CB 0.002 32.489 32.500 -0.022 0.000 0.742 75 K HN 0.432 nan 8.250 nan 0.000 0.458 76 E N 0.096 120.278 120.200 -0.029 0.000 2.204 76 E HA -0.129 4.221 4.350 0.000 0.000 0.194 76 E C 1.877 178.435 176.600 -0.070 0.000 0.989 76 E CA 0.664 57.037 56.400 -0.045 0.000 0.824 76 E CB 0.018 29.705 29.700 -0.022 0.000 0.756 76 E HN 0.098 nan 8.360 nan 0.000 0.477 77 V N 1.535 121.431 119.914 -0.032 0.000 2.237 77 V HA -0.282 3.838 4.120 0.000 0.000 0.245 77 V C 2.478 178.524 176.094 -0.080 0.000 1.046 77 V CA 1.974 64.264 62.300 -0.016 0.000 1.007 77 V CB -0.958 30.885 31.823 0.034 0.000 0.638 77 V HN 0.257 nan 8.190 nan 0.000 0.445 78 A N 0.875 123.661 122.820 -0.055 0.000 1.873 78 A HA -0.276 4.044 4.320 0.000 0.000 0.218 78 A C 2.569 180.088 177.584 -0.109 0.000 1.193 78 A CA 2.991 54.990 52.037 -0.063 0.000 0.629 78 A CB -1.082 17.892 19.000 -0.042 0.000 0.826 78 A HN 0.716 nan 8.150 nan 0.000 0.447 79 S N 0.153 115.785 115.700 -0.113 0.000 2.359 79 S HA -0.254 4.216 4.470 0.000 0.000 0.224 79 S C 1.887 176.364 174.600 -0.206 0.000 1.035 79 S CA 1.694 59.819 58.200 -0.126 0.000 1.018 79 S CB -0.485 62.656 63.200 -0.098 0.000 0.876 79 S HN 0.624 nan 8.310 nan 0.000 0.448 80 K N 1.793 121.989 120.400 -0.340 0.000 2.026 80 K HA 0.097 4.417 4.320 0.000 0.000 0.208 80 K C 2.625 178.797 176.600 -0.714 0.000 1.048 80 K CA 1.159 57.071 56.287 -0.626 0.000 0.929 80 K CB -0.610 31.250 32.500 -1.068 0.000 0.713 80 K HN 0.487 nan 8.250 nan 0.000 0.439 81 A N 1.804 124.271 122.820 -0.589 0.000 1.933 81 A HA -0.238 4.082 4.320 0.000 0.000 0.218 81 A C 1.947 179.479 177.584 -0.087 0.000 1.175 81 A CA 1.916 53.838 52.037 -0.191 0.000 0.628 81 A CB -0.627 18.367 19.000 -0.010 0.000 0.814 81 A HN 0.279 nan 8.150 nan 0.000 0.444 82 N N 0.444 119.075 118.700 -0.114 0.000 2.039 82 N HA -0.143 4.597 4.740 0.000 0.000 0.193 82 N C 1.167 176.649 175.510 -0.047 0.000 1.044 82 N CA 1.819 54.828 53.050 -0.069 0.000 0.847 82 N CB -0.362 38.079 38.487 -0.076 0.000 1.030 82 N HN 0.378 nan 8.380 nan 0.000 0.422 83 D N -0.221 120.133 120.400 -0.077 0.000 2.182 83 D HA -0.094 4.546 4.640 0.000 0.000 0.201 83 D C 1.532 177.834 176.300 0.002 0.000 0.986 83 D CA 1.194 55.169 54.000 -0.042 0.000 0.847 83 D CB -0.287 40.471 40.800 -0.070 0.000 0.942 83 D HN 0.449 nan 8.370 nan 0.000 0.467 84 A N 0.149 122.973 122.820 0.007 0.000 1.935 84 A HA 0.326 4.646 4.320 0.000 0.000 0.214 84 A C 2.007 179.655 177.584 0.107 0.000 1.178 84 A CA 1.484 53.573 52.037 0.087 0.000 0.640 84 A CB 0.156 19.282 19.000 0.210 0.000 0.825 84 A HN 0.219 nan 8.150 nan 0.000 0.447 85 A N -2.809 120.081 122.820 0.116 0.000 2.427 85 A HA 0.468 4.788 4.320 0.000 0.000 0.225 85 A C 1.598 179.329 177.584 0.244 0.000 1.257 85 A CA 1.055 53.187 52.037 0.158 0.000 0.985 85 A CB -0.283 18.791 19.000 0.124 0.000 1.136 85 A HN 1.828 nan 8.150 nan 0.000 0.538 86 G N -0.343 108.523 108.800 0.111 0.000 2.179 86 G HA2 -0.169 3.791 3.960 0.000 0.000 0.257 86 G HA3 -0.169 3.791 3.960 0.000 0.000 0.257 86 G C -0.194 174.625 174.900 -0.136 0.000 1.010 86 G CA 0.912 45.970 45.100 -0.071 0.000 0.736 86 G HN 0.892 nan 8.290 nan 0.000 0.513 87 D N -2.917 117.465 120.400 -0.030 0.000 2.742 87 D HA 0.561 5.201 4.640 0.000 0.000 0.262 87 D C 0.774 177.077 176.300 0.004 0.000 1.240 87 D CA 1.256 55.239 54.000 -0.028 0.000 0.752 87 D CB 0.199 40.990 40.800 -0.015 0.000 1.290 87 D HN 1.404 nan 8.370 nan 0.000 0.420 88 G N 0.440 109.241 108.800 0.001 0.000 2.147 88 G HA2 -0.293 3.668 3.960 0.000 0.000 0.244 88 G HA3 -0.293 3.668 3.960 0.000 0.000 0.244 88 G C 0.966 175.873 174.900 0.011 0.000 1.005 88 G CA 1.652 46.760 45.100 0.013 0.000 0.713 88 G HN 0.961 nan 8.290 nan 0.000 0.515 89 T N -3.544 111.006 114.554 -0.006 0.000 2.904 89 T HA -0.056 4.294 4.350 0.000 0.000 0.267 89 T C 2.231 176.929 174.700 -0.005 0.000 1.059 89 T CA 2.396 64.489 62.100 -0.011 0.000 1.137 89 T CB -0.376 68.474 68.868 -0.030 0.000 0.879 89 T HN 0.289 nan 8.240 nan 0.000 0.467 90 T N 1.928 116.479 114.554 -0.005 0.000 2.777 90 T HA -0.060 4.290 4.350 0.000 0.000 0.266 90 T C 2.224 176.927 174.700 0.006 0.000 1.040 90 T CA 1.764 63.863 62.100 -0.002 0.000 1.141 90 T CB -0.897 67.968 68.868 -0.005 0.000 0.868 90 T HN 0.479 nan 8.240 nan 0.000 0.444 91 T N 2.063 116.623 114.554 0.010 0.000 2.746 91 T HA -0.048 4.303 4.350 0.000 0.000 0.267 91 T C 2.387 177.102 174.700 0.024 0.000 1.039 91 T CA 1.202 63.312 62.100 0.016 0.000 1.142 91 T CB -0.524 68.356 68.868 0.020 0.000 0.866 91 T HN 0.429 nan 8.240 nan 0.000 0.444 92 A N 1.161 123.999 122.820 0.030 0.000 1.933 92 A HA -0.115 4.205 4.320 0.000 0.000 0.218 92 A C 2.551 180.155 177.584 0.034 0.000 1.175 92 A CA 2.023 54.087 52.037 0.044 0.000 0.628 92 A CB -1.151 17.884 19.000 0.058 0.000 0.814 92 A HN 0.476 nan 8.150 nan 0.000 0.444 93 T N -0.249 114.317 114.554 0.020 0.000 2.777 93 T HA -0.121 4.229 4.350 0.000 0.000 0.266 93 T C 2.015 176.723 174.700 0.014 0.000 1.040 93 T CA 1.844 63.952 62.100 0.014 0.000 1.141 93 T CB -0.672 68.199 68.868 0.004 0.000 0.868 93 T HN 0.650 nan 8.240 nan 0.000 0.444 94 V N 0.541 120.462 119.914 0.013 0.000 2.515 94 V HA -0.010 4.110 4.120 0.000 0.000 0.250 94 V C 2.198 178.300 176.094 0.014 0.000 1.058 94 V CA 1.368 63.675 62.300 0.011 0.000 1.064 94 V CB -0.991 30.838 31.823 0.009 0.000 0.675 94 V HN 0.448 nan 8.190 nan 0.000 0.461 95 L N 0.620 121.855 121.223 0.019 0.000 2.046 95 L HA -0.027 4.314 4.340 0.000 0.000 0.208 95 L C 3.059 179.942 176.870 0.022 0.000 1.077 95 L CA 1.679 56.532 54.840 0.021 0.000 0.747 95 L CB -0.888 41.187 42.059 0.026 0.000 0.896 95 L HN 0.453 nan 8.230 nan 0.000 0.432 96 A N -0.479 122.356 122.820 0.026 0.000 1.877 96 A HA -0.296 4.024 4.320 0.000 0.000 0.216 96 A C 2.266 179.862 177.584 0.019 0.000 1.186 96 A CA 1.933 53.986 52.037 0.026 0.000 0.620 96 A CB -0.633 18.385 19.000 0.030 0.000 0.822 96 A HN 0.507 nan 8.150 nan 0.000 0.443 97 Q N -0.521 119.289 119.800 0.015 0.000 2.084 97 Q HA -0.132 4.208 4.340 0.000 0.000 0.202 97 Q C 2.142 178.149 176.000 0.011 0.000 0.978 97 Q CA 1.641 57.451 55.803 0.012 0.000 0.844 97 Q CB -0.345 28.398 28.738 0.009 0.000 0.898 97 Q HN 0.591 nan 8.270 nan 0.000 0.426 98 A N 0.724 123.550 122.820 0.011 0.000 1.898 98 A HA -0.134 4.186 4.320 0.000 0.000 0.216 98 A C 1.967 179.557 177.584 0.010 0.000 1.181 98 A CA 1.276 53.319 52.037 0.009 0.000 0.620 98 A CB -0.533 18.472 19.000 0.009 0.000 0.819 98 A HN 0.481 nan 8.150 nan 0.000 0.442 99 I N -0.593 119.984 120.570 0.012 0.000 2.286 99 I HA -0.193 3.977 4.170 0.000 0.000 0.245 99 I C 2.248 178.372 176.117 0.011 0.000 1.104 99 I CA 1.069 62.376 61.300 0.012 0.000 1.397 99 I CB -0.304 37.704 38.000 0.013 0.000 1.072 99 I HN 0.267 nan 8.210 nan 0.000 0.417 100 I N 0.413 120.991 120.570 0.013 0.000 2.226 100 I HA -0.263 3.907 4.170 0.000 0.000 0.245 100 I C 2.563 178.686 176.117 0.010 0.000 1.100 100 I CA 1.490 62.798 61.300 0.012 0.000 1.374 100 I CB -0.551 37.458 38.000 0.014 0.000 1.057 100 I HN 0.223 nan 8.210 nan 0.000 0.413 101 T N 0.210 114.769 114.554 0.009 0.000 2.652 101 T HA -0.164 4.186 4.350 0.000 0.000 0.267 101 T C 1.831 176.535 174.700 0.006 0.000 1.039 101 T CA 1.317 63.421 62.100 0.007 0.000 1.153 101 T CB -0.179 68.692 68.868 0.006 0.000 0.863 101 T HN 0.279 nan 8.240 nan 0.000 0.428 102 E N 0.615 120.819 120.200 0.006 0.000 2.152 102 E HA 0.002 4.353 4.350 0.000 0.000 0.192 102 E C 2.525 179.128 176.600 0.006 0.000 0.983 102 E CA 0.934 57.337 56.400 0.006 0.000 0.818 102 E CB -0.761 28.943 29.700 0.005 0.000 0.758 102 E HN 0.567 nan 8.360 nan 0.000 0.467 103 G N 1.391 110.195 108.800 0.007 0.000 2.404 103 G HA2 -0.203 3.757 3.960 0.000 0.000 0.215 103 G HA3 -0.203 3.757 3.960 0.000 0.000 0.215 103 G C 1.728 176.632 174.900 0.007 0.000 1.174 103 G CA 0.376 45.481 45.100 0.007 0.000 0.780 103 G HN 0.169 nan 8.290 nan 0.000 0.537 104 L N -0.112 121.115 121.223 0.007 0.000 2.131 104 L HA -0.057 4.283 4.340 0.000 0.000 0.210 104 L C 2.959 179.832 176.870 0.005 0.000 1.092 104 L CA 1.094 55.938 54.840 0.006 0.000 0.759 104 L CB -0.316 41.747 42.059 0.006 0.000 0.903 104 L HN 0.213 nan 8.230 nan 0.000 0.435 105 K N 0.074 120.477 120.400 0.004 0.000 2.026 105 K HA -0.158 4.162 4.320 0.000 0.000 0.208 105 K C 2.235 178.837 176.600 0.003 0.000 1.048 105 K CA 1.414 57.703 56.287 0.003 0.000 0.929 105 K CB -0.188 32.314 32.500 0.003 0.000 0.713 105 K HN 0.272 nan 8.250 nan 0.000 0.439 106 A N 0.879 123.702 122.820 0.004 0.000 1.933 106 A HA -0.128 4.192 4.320 0.000 0.000 0.218 106 A C 2.306 179.892 177.584 0.004 0.000 1.175 106 A CA 1.415 53.455 52.037 0.004 0.000 0.628 106 A CB -0.590 18.413 19.000 0.004 0.000 0.814 106 A HN 0.090 nan 8.150 nan 0.000 0.444 107 V N -0.215 119.703 119.914 0.005 0.000 2.295 107 V HA -0.242 3.878 4.120 0.000 0.000 0.246 107 V C 3.038 179.135 176.094 0.006 0.000 1.049 107 V CA 1.912 64.216 62.300 0.006 0.000 1.024 107 V CB -1.178 30.649 31.823 0.008 0.000 0.648 107 V HN 0.609 nan 8.190 nan 0.000 0.447 108 A N -0.111 122.712 122.820 0.004 0.000 2.019 108 A HA -0.038 4.283 4.320 0.000 0.000 0.219 108 A C 2.188 179.774 177.584 0.002 0.000 1.164 108 A CA 1.722 53.761 52.037 0.003 0.000 0.644 108 A CB -0.542 18.459 19.000 0.001 0.000 0.805 108 A HN 0.602 nan 8.150 nan 0.000 0.449 109 A N -1.855 120.966 122.820 0.002 0.000 2.238 109 A HA 0.415 4.736 4.320 0.000 0.000 0.208 109 A C 1.710 179.295 177.584 0.002 0.000 1.177 109 A CA 1.156 53.194 52.037 0.002 0.000 0.804 109 A CB -0.891 18.110 19.000 0.002 0.000 0.823 109 A HN 1.836 nan 8.150 nan 0.000 0.482 110 G N -1.748 107.054 108.800 0.003 0.000 2.157 110 G HA2 -0.232 3.729 3.960 0.000 0.000 0.239 110 G HA3 -0.232 3.729 3.960 0.000 0.000 0.239 110 G C 0.173 175.075 174.900 0.004 0.000 0.982 110 G CA 0.257 45.359 45.100 0.003 0.000 0.650 110 G HN 0.386 nan 8.290 nan 0.000 0.527 111 M N 0.701 120.304 119.600 0.004 0.000 2.255 111 M HA 0.242 4.722 4.480 0.000 0.000 0.336 111 M C 0.741 177.045 176.300 0.006 0.000 1.135 111 M CA -0.532 54.771 55.300 0.004 0.000 1.145 111 M CB 0.493 33.095 32.600 0.004 0.000 1.473 111 M HN 0.164 nan 8.290 nan 0.000 0.462 112 N N 2.816 121.519 118.700 0.005 0.000 2.438 112 N HA 0.067 4.807 4.740 0.000 0.000 0.267 112 N C -2.103 173.411 175.510 0.007 0.000 1.222 112 N CA -1.140 51.913 53.050 0.007 0.000 0.930 112 N CB 1.074 39.564 38.487 0.006 0.000 1.083 112 N HN 0.293 nan 8.380 nan 0.000 0.476 113 P HA -0.133 nan 4.420 nan 0.000 0.215 113 P C 1.647 178.952 177.300 0.009 0.000 1.153 113 P CA 1.367 64.473 63.100 0.010 0.000 0.853 113 P CB 0.209 31.917 31.700 0.013 0.000 0.788 114 M N -0.856 118.749 119.600 0.009 0.000 2.159 114 M HA -0.125 4.355 4.480 0.000 0.000 0.263 114 M C 1.487 177.791 176.300 0.006 0.000 1.063 114 M CA 1.637 56.941 55.300 0.008 0.000 1.110 114 M CB -1.716 30.889 32.600 0.008 0.000 1.374 114 M HN -0.003 nan 8.290 nan 0.000 0.411 115 D N 0.462 120.865 120.400 0.005 0.000 2.149 115 D HA -0.016 4.624 4.640 0.000 0.000 0.201 115 D C 2.341 178.643 176.300 0.004 0.000 0.972 115 D CA 0.870 54.872 54.000 0.004 0.000 0.835 115 D CB -0.042 40.761 40.800 0.004 0.000 0.966 115 D HN 0.322 nan 8.370 nan 0.000 0.476 116 L N 0.834 122.060 121.223 0.005 0.000 2.017 116 L HA -0.179 4.162 4.340 0.000 0.000 0.208 116 L C 2.550 179.423 176.870 0.004 0.000 1.073 116 L CA 1.197 56.040 54.840 0.005 0.000 0.745 116 L CB -0.322 41.740 42.059 0.006 0.000 0.894 116 L HN -0.035 nan 8.230 nan 0.000 0.432 117 K N 0.368 120.771 120.400 0.005 0.000 2.057 117 K HA -0.238 4.082 4.320 0.000 0.000 0.207 117 K C 2.332 178.933 176.600 0.002 0.000 1.049 117 K CA 1.385 57.675 56.287 0.004 0.000 0.931 117 K CB -0.042 32.461 32.500 0.005 0.000 0.714 117 K HN 0.069 nan 8.250 nan 0.000 0.440 118 R N -0.207 120.294 120.500 0.002 0.000 2.081 118 R HA -0.095 4.245 4.340 0.000 0.000 0.235 118 R C 2.285 178.584 176.300 -0.001 0.000 1.131 118 R CA 1.783 57.883 56.100 -0.000 0.000 0.960 118 R CB -0.567 29.733 30.300 0.001 0.000 0.856 118 R HN 0.401 nan 8.270 nan 0.000 0.436 119 G N 0.745 109.546 108.800 0.000 0.000 2.418 119 G HA2 -0.224 3.736 3.960 0.000 0.000 0.217 119 G HA3 -0.224 3.736 3.960 0.000 0.000 0.217 119 G C 1.444 176.344 174.900 -0.000 0.000 1.158 119 G CA 0.858 45.958 45.100 0.000 0.000 0.771 119 G HN 0.270 nan 8.290 nan 0.000 0.545 120 I N 1.011 121.581 120.570 0.000 0.000 2.179 120 I HA -0.152 4.018 4.170 0.000 0.000 0.242 120 I C 2.334 178.449 176.117 -0.004 0.000 1.088 120 I CA 1.269 62.569 61.300 -0.000 0.000 1.357 120 I CB -0.186 37.815 38.000 0.002 0.000 1.051 120 I HN 0.044 nan 8.210 nan 0.000 0.409 121 D N 0.787 121.184 120.400 -0.006 0.000 2.123 121 D HA -0.225 4.415 4.640 0.000 0.000 0.196 121 D C 2.065 178.358 176.300 -0.011 0.000 0.992 121 D CA 1.265 55.259 54.000 -0.011 0.000 0.833 121 D CB -0.239 40.554 40.800 -0.010 0.000 0.954 121 D HN 0.282 nan 8.370 nan 0.000 0.455 122 K N 0.655 121.051 120.400 -0.007 0.000 2.026 122 K HA -0.108 4.212 4.320 0.000 0.000 0.208 122 K C 2.027 178.624 176.600 -0.006 0.000 1.048 122 K CA 1.370 57.653 56.287 -0.006 0.000 0.929 122 K CB -0.074 32.424 32.500 -0.004 0.000 0.713 122 K HN 0.027 nan 8.250 nan 0.000 0.439 123 A N 0.602 123.419 122.820 -0.004 0.000 1.908 123 A HA -0.119 4.201 4.320 0.000 0.000 0.218 123 A C 2.245 179.825 177.584 -0.005 0.000 1.181 123 A CA 1.739 53.775 52.037 -0.003 0.000 0.627 123 A CB -0.671 18.329 19.000 -0.001 0.000 0.818 123 A HN 0.191 nan 8.150 nan 0.000 0.445 124 V N -0.485 119.424 119.914 -0.009 0.000 2.358 124 V HA -0.210 3.910 4.120 0.000 0.000 0.246 124 V C 2.736 178.819 176.094 -0.018 0.000 1.047 124 V CA 2.414 64.706 62.300 -0.014 0.000 1.035 124 V CB -1.156 30.654 31.823 -0.022 0.000 0.658 124 V HN 0.607 nan 8.190 nan 0.000 0.452 125 T N 0.099 114.643 114.554 -0.018 0.000 2.652 125 T HA -0.177 4.174 4.350 0.000 0.000 0.267 125 T C 1.941 176.634 174.700 -0.012 0.000 1.039 125 T CA 1.840 63.930 62.100 -0.018 0.000 1.153 125 T CB -0.228 68.630 68.868 -0.015 0.000 0.863 125 T HN 0.289 nan 8.240 nan 0.000 0.428 126 V N 1.656 121.566 119.914 -0.008 0.000 2.358 126 V HA -0.140 3.980 4.120 0.000 0.000 0.246 126 V C 2.858 178.950 176.094 -0.003 0.000 1.047 126 V CA 1.579 63.877 62.300 -0.004 0.000 1.035 126 V CB -1.224 30.598 31.823 -0.002 0.000 0.658 126 V HN 0.521 nan 8.190 nan 0.000 0.452 127 A N -0.106 122.712 122.820 -0.003 0.000 1.908 127 A HA -0.170 4.150 4.320 0.000 0.000 0.218 127 A C 2.402 179.985 177.584 -0.002 0.000 1.181 127 A CA 2.147 54.183 52.037 -0.001 0.000 0.627 127 A CB -0.690 18.310 19.000 -0.001 0.000 0.818 127 A HN 0.342 nan 8.150 nan 0.000 0.445 128 V N 0.021 119.931 119.914 -0.008 0.000 2.343 128 V HA -0.270 3.851 4.120 0.000 0.000 0.247 128 V C 2.400 178.490 176.094 -0.005 0.000 1.051 128 V CA 2.302 64.597 62.300 -0.009 0.000 1.036 128 V CB -0.861 30.950 31.823 -0.020 0.000 0.654 128 V HN 0.656 nan 8.190 nan 0.000 0.451 129 E N -0.071 120.126 120.200 -0.005 0.000 2.051 129 E HA -0.288 4.063 4.350 0.000 0.000 0.192 129 E C 2.240 178.841 176.600 0.001 0.000 0.991 129 E CA 1.495 57.894 56.400 -0.002 0.000 0.799 129 E CB -0.166 29.533 29.700 -0.003 0.000 0.748 129 E HN 0.528 nan 8.360 nan 0.000 0.449 130 E N 0.775 120.976 120.200 0.002 0.000 2.204 130 E HA -0.168 4.182 4.350 0.000 0.000 0.195 130 E C 1.771 178.375 176.600 0.008 0.000 0.990 130 E CA 0.474 56.877 56.400 0.006 0.000 0.821 130 E CB -0.075 29.628 29.700 0.007 0.000 0.750 130 E HN 0.114 nan 8.360 nan 0.000 0.477 131 L N 0.534 121.760 121.223 0.006 0.000 2.109 131 L HA -0.024 4.316 4.340 0.000 0.000 0.207 131 L C 1.798 178.673 176.870 0.008 0.000 1.086 131 L CA 1.707 56.552 54.840 0.009 0.000 0.760 131 L CB -0.209 41.854 42.059 0.007 0.000 0.910 131 L HN -0.005 nan 8.230 nan 0.000 0.437 132 K N -0.927 119.476 120.400 0.006 0.000 2.097 132 K HA -0.031 4.289 4.320 0.000 0.000 0.205 132 K C 2.059 178.663 176.600 0.007 0.000 1.050 132 K CA 1.075 57.365 56.287 0.006 0.000 0.938 132 K CB -0.254 32.248 32.500 0.003 0.000 0.718 132 K HN 0.401 nan 8.250 nan 0.000 0.442 133 A N 1.271 124.095 122.820 0.007 0.000 1.930 133 A HA -0.095 4.226 4.320 0.000 0.000 0.217 133 A C 1.979 179.569 177.584 0.011 0.000 1.175 133 A CA 1.171 53.213 52.037 0.008 0.000 0.627 133 A CB -0.465 18.539 19.000 0.008 0.000 0.815 133 A HN 0.160 nan 8.150 nan 0.000 0.443 134 L N -0.414 120.816 121.223 0.012 0.000 2.418 134 L HA 0.044 4.384 4.340 0.000 0.000 0.218 134 L C 1.376 178.256 176.870 0.015 0.000 1.125 134 L CA 0.057 54.907 54.840 0.016 0.000 0.835 134 L CB -0.349 41.721 42.059 0.019 0.000 0.953 134 L HN 0.321 nan 8.230 nan 0.000 0.454 135 S N 0.329 116.037 115.700 0.013 0.000 2.552 135 S HA 0.150 4.621 4.470 0.000 0.000 0.289 135 S C -0.160 174.447 174.600 0.012 0.000 1.304 135 S CA -0.378 57.829 58.200 0.013 0.000 1.063 135 S CB 0.644 63.851 63.200 0.011 0.000 0.848 135 S HN -0.027 nan 8.310 nan 0.000 0.499 136 V N 8.396 128.318 119.914 0.012 0.000 2.398 136 V HA 0.388 4.509 4.120 0.000 0.000 0.286 136 V C -2.028 174.072 176.094 0.009 0.000 1.026 136 V CA -1.878 60.429 62.300 0.011 0.000 0.868 136 V CB 1.433 33.263 31.823 0.013 0.000 0.982 136 V HN 0.779 nan 8.190 nan 0.000 0.443 137 P HA 0.094 nan 4.420 nan 0.000 0.269 137 P C -0.566 176.738 177.300 0.006 0.000 1.217 137 P CA -0.150 62.953 63.100 0.006 0.000 0.783 137 P CB 0.413 32.116 31.700 0.005 0.000 0.898 138 C N 2.238 121.541 119.300 0.004 0.000 3.328 138 C HA 0.411 4.871 4.460 0.000 0.000 0.230 138 C C 1.202 176.193 174.990 0.002 0.000 1.232 138 C CA 0.102 59.122 59.018 0.004 0.000 1.431 138 C CB -1.462 26.281 27.740 0.004 0.000 1.818 138 C HN 0.536 nan 8.230 nan 0.000 0.484 139 S N 1.220 116.921 115.700 0.002 0.000 2.517 139 S HA 0.088 4.558 4.470 0.000 0.000 0.228 139 S C 0.522 175.122 174.600 0.001 0.000 1.060 139 S CA 0.228 58.428 58.200 0.001 0.000 0.937 139 S CB -0.121 63.080 63.200 0.002 0.000 0.840 139 S HN 0.942 nan 8.310 nan 0.000 0.546 140 D N 1.968 122.369 120.400 0.002 0.000 2.357 140 D HA 0.069 4.709 4.640 0.000 0.000 0.242 140 D C 0.969 177.270 176.300 0.001 0.000 1.153 140 D CA 0.396 54.397 54.000 0.002 0.000 0.918 140 D CB 1.013 41.815 40.800 0.002 0.000 1.181 140 D HN 0.268 nan 8.370 nan 0.000 0.435 141 S N 0.945 116.645 115.700 0.001 0.000 2.440 141 S HA -0.254 4.216 4.470 0.000 0.000 0.238 141 S C 1.647 176.248 174.600 0.002 0.000 1.010 141 S CA 0.951 59.151 58.200 0.001 0.000 0.972 141 S CB -0.311 62.889 63.200 0.001 0.000 0.774 141 S HN 0.639 nan 8.310 nan 0.000 0.501 142 K N 1.638 122.040 120.400 0.002 0.000 2.025 142 K HA 0.038 4.359 4.320 0.000 0.000 0.207 142 K C 2.378 178.980 176.600 0.003 0.000 1.049 142 K CA 1.072 57.360 56.287 0.002 0.000 0.933 142 K CB -0.625 31.876 32.500 0.003 0.000 0.714 142 K HN 0.419 nan 8.250 nan 0.000 0.438 143 A N 1.686 124.508 122.820 0.003 0.000 1.877 143 A HA -0.138 4.182 4.320 0.000 0.000 0.216 143 A C 2.102 179.688 177.584 0.004 0.000 1.186 143 A CA 1.512 53.551 52.037 0.004 0.000 0.620 143 A CB -0.654 18.348 19.000 0.004 0.000 0.822 143 A HN 0.357 nan 8.150 nan 0.000 0.443 144 I N -0.207 120.365 120.570 0.003 0.000 2.248 144 I HA -0.332 3.838 4.170 0.000 0.000 0.248 144 I C 2.922 179.041 176.117 0.003 0.000 1.107 144 I CA 1.154 62.456 61.300 0.002 0.000 1.373 144 I CB -0.378 37.623 38.000 0.001 0.000 1.055 144 I HN 0.395 nan 8.210 nan 0.000 0.418 145 A N 0.126 122.948 122.820 0.003 0.000 1.898 145 A HA -0.222 4.098 4.320 0.000 0.000 0.216 145 A C 2.257 179.843 177.584 0.003 0.000 1.181 145 A CA 1.320 53.359 52.037 0.003 0.000 0.620 145 A CB -0.528 18.474 19.000 0.002 0.000 0.819 145 A HN 0.430 nan 8.150 nan 0.000 0.442 146 Q N -0.463 119.339 119.800 0.003 0.000 2.030 146 Q HA -0.137 4.203 4.340 0.000 0.000 0.204 146 Q C 2.174 178.177 176.000 0.004 0.000 0.986 146 Q CA 1.858 57.663 55.803 0.003 0.000 0.843 146 Q CB -0.395 28.345 28.738 0.004 0.000 0.904 146 Q HN 0.469 nan 8.270 nan 0.000 0.420 147 V N 0.429 120.346 119.914 0.006 0.000 2.343 147 V HA -0.232 3.888 4.120 0.000 0.000 0.247 147 V C 2.213 178.313 176.094 0.009 0.000 1.051 147 V CA 1.999 64.303 62.300 0.008 0.000 1.036 147 V CB -1.220 30.608 31.823 0.009 0.000 0.654 147 V HN 0.573 nan 8.190 nan 0.000 0.451 148 G N -0.557 108.248 108.800 0.008 0.000 2.418 148 G HA2 -0.247 3.713 3.960 0.000 0.000 0.217 148 G HA3 -0.247 3.713 3.960 0.000 0.000 0.217 148 G C 1.695 176.599 174.900 0.007 0.000 1.158 148 G CA 1.561 46.667 45.100 0.010 0.000 0.771 148 G HN 0.472 nan 8.290 nan 0.000 0.545 149 T N 1.396 115.953 114.554 0.005 0.000 2.708 149 T HA -0.060 4.290 4.350 0.000 0.000 0.266 149 T C 2.391 177.092 174.700 0.001 0.000 1.037 149 T CA 1.065 63.166 62.100 0.002 0.000 1.146 149 T CB -0.182 68.687 68.868 0.001 0.000 0.865 149 T HN 0.250 nan 8.240 nan 0.000 0.435 150 I N 1.251 121.822 120.570 0.001 0.000 2.286 150 I HA -0.154 4.016 4.170 0.000 0.000 0.248 150 I C 2.433 178.550 176.117 0.001 0.000 1.115 150 I CA 1.017 62.316 61.300 -0.001 0.000 1.392 150 I CB -0.324 37.676 38.000 -0.000 0.000 1.065 150 I HN 0.179 nan 8.210 nan 0.000 0.418 151 S N 0.543 116.246 115.700 0.006 0.000 2.489 151 S HA 0.079 4.549 4.470 0.000 0.000 0.228 151 S C 1.635 176.239 174.600 0.006 0.000 0.995 151 S CA 0.832 59.037 58.200 0.009 0.000 0.934 151 S CB -0.007 63.205 63.200 0.020 0.000 0.771 151 S HN 0.498 nan 8.310 nan 0.000 0.522 152 A N 1.443 124.266 122.820 0.004 0.000 2.507 152 A HA 0.439 4.759 4.320 0.000 0.000 0.270 152 A C 0.643 178.226 177.584 -0.002 0.000 1.318 152 A CA -0.312 51.727 52.037 0.002 0.000 0.924 152 A CB -0.581 18.421 19.000 0.004 0.000 1.061 152 A HN 0.394 nan 8.150 nan 0.000 0.516 153 N N -0.514 118.184 118.700 -0.004 0.000 2.783 153 N HA -0.221 4.519 4.740 0.000 0.000 0.247 153 N C 0.228 175.734 175.510 -0.007 0.000 1.089 153 N CA 1.099 54.145 53.050 -0.007 0.000 0.690 153 N CB -1.893 36.590 38.487 -0.008 0.000 0.991 153 N HN 0.517 nan 8.380 nan 0.000 0.552 154 S N -1.775 113.921 115.700 -0.006 0.000 3.361 154 S HA -0.230 4.240 4.470 0.000 0.000 0.288 154 S C -0.308 174.289 174.600 -0.004 0.000 1.269 154 S CA 0.791 58.988 58.200 -0.006 0.000 0.976 154 S CB -1.108 62.087 63.200 -0.009 0.000 1.162 154 S HN 0.744 nan 8.310 nan 0.000 0.643 155 D N 1.713 122.111 120.400 -0.003 0.000 2.435 155 D HA 0.201 4.841 4.640 0.000 0.000 0.230 155 D C 1.119 177.419 176.300 -0.001 0.000 1.215 155 D CA -0.131 53.868 54.000 -0.002 0.000 0.947 155 D CB 0.284 41.084 40.800 -0.001 0.000 1.048 155 D HN 0.494 nan 8.370 nan 0.000 0.512 156 E N 1.022 121.222 120.200 -0.001 0.000 2.333 156 E HA -0.154 4.196 4.350 0.000 0.000 0.200 156 E C 1.329 177.929 176.600 0.000 0.000 1.010 156 E CA 0.957 57.357 56.400 -0.000 0.000 0.841 156 E CB 0.307 30.006 29.700 -0.001 0.000 0.757 156 E HN 0.465 nan 8.360 nan 0.000 0.508 157 T N 0.618 115.172 114.554 0.000 0.000 2.668 157 T HA -0.125 4.225 4.350 0.000 0.000 0.262 157 T C 2.114 176.815 174.700 0.002 0.000 1.045 157 T CA 1.200 63.300 62.100 0.001 0.000 1.152 157 T CB -0.235 68.633 68.868 0.000 0.000 0.864 157 T HN 0.007 nan 8.240 nan 0.000 0.419 158 V N 1.559 121.474 119.914 0.002 0.000 2.469 158 V HA -0.141 3.979 4.120 0.000 0.000 0.251 158 V C 2.808 178.905 176.094 0.004 0.000 1.064 158 V CA 1.909 64.211 62.300 0.004 0.000 1.066 158 V CB -1.424 30.402 31.823 0.005 0.000 0.667 158 V HN 0.623 nan 8.190 nan 0.000 0.461 159 G N -0.317 108.485 108.800 0.003 0.000 2.421 159 G HA2 -0.302 3.658 3.960 0.000 0.000 0.216 159 G HA3 -0.302 3.658 3.960 0.000 0.000 0.216 159 G C 1.634 176.536 174.900 0.003 0.000 1.171 159 G CA 1.049 46.152 45.100 0.004 0.000 0.775 159 G HN 0.516 nan 8.290 nan 0.000 0.543 160 K N -0.002 120.400 120.400 0.002 0.000 2.057 160 K HA 0.072 4.392 4.320 0.000 0.000 0.206 160 K C 2.514 179.115 176.600 0.002 0.000 1.050 160 K CA 0.683 56.971 56.287 0.002 0.000 0.935 160 K CB -0.293 32.208 32.500 0.001 0.000 0.715 160 K HN 0.316 nan 8.250 nan 0.000 0.439 161 L N 1.059 122.283 121.223 0.002 0.000 1.971 161 L HA -0.259 4.081 4.340 0.000 0.000 0.215 161 L C 2.496 179.367 176.870 0.002 0.000 1.072 161 L CA 1.616 56.458 54.840 0.002 0.000 0.758 161 L CB -0.432 41.629 42.059 0.003 0.000 0.889 161 L HN 0.279 nan 8.230 nan 0.000 0.433 162 I N -0.496 120.076 120.570 0.003 0.000 2.208 162 I HA -0.313 3.857 4.170 0.000 0.000 0.245 162 I C 2.765 178.882 176.117 0.001 0.000 1.097 162 I CA 1.217 62.519 61.300 0.003 0.000 1.363 162 I CB -0.522 37.481 38.000 0.005 0.000 1.051 162 I HN 0.253 nan 8.210 nan 0.000 0.413 163 A N 0.601 123.422 122.820 0.001 0.000 1.902 163 A HA -0.218 4.102 4.320 0.000 0.000 0.217 163 A C 2.215 179.799 177.584 0.000 0.000 1.181 163 A CA 1.711 53.748 52.037 0.001 0.000 0.623 163 A CB -0.550 18.450 19.000 0.001 0.000 0.818 163 A HN 0.474 nan 8.150 nan 0.000 0.443 164 E N -0.185 120.015 120.200 0.000 0.000 2.072 164 E HA -0.069 4.282 4.350 0.000 0.000 0.191 164 E C 2.322 178.922 176.600 -0.000 0.000 0.985 164 E CA 0.848 57.248 56.400 0.000 0.000 0.801 164 E CB -0.311 29.389 29.700 0.000 0.000 0.750 164 E HN 0.606 nan 8.360 nan 0.000 0.452 165 A N 1.353 124.173 122.820 -0.000 0.000 1.908 165 A HA -0.177 4.143 4.320 0.000 0.000 0.218 165 A C 2.160 179.742 177.584 -0.002 0.000 1.181 165 A CA 1.422 53.459 52.037 -0.001 0.000 0.627 165 A CB -0.439 18.561 19.000 -0.001 0.000 0.818 165 A HN 0.143 nan 8.150 nan 0.000 0.445 166 M N -1.228 118.370 119.600 -0.003 0.000 2.419 166 M HA -0.069 4.411 4.480 0.000 0.000 0.264 166 M C 1.608 177.906 176.300 -0.003 0.000 1.082 166 M CA 1.462 56.759 55.300 -0.004 0.000 1.119 166 M CB -0.333 32.265 32.600 -0.005 0.000 1.398 166 M HN 0.453 nan 8.290 nan 0.000 0.453 167 D N 0.618 121.017 120.400 -0.002 0.000 2.234 167 D HA -0.096 4.544 4.640 0.000 0.000 0.205 167 D C 2.009 178.308 176.300 -0.001 0.000 0.962 167 D CA 1.011 55.010 54.000 -0.001 0.000 0.855 167 D CB 0.385 41.184 40.800 -0.001 0.000 0.951 167 D HN 0.005 nan 8.370 nan 0.000 0.500 168 K N -0.042 120.357 120.400 -0.001 0.000 1.995 168 K HA -0.005 4.315 4.320 0.000 0.000 0.207 168 K C 2.037 178.636 176.600 -0.001 0.000 1.041 168 K CA 1.317 57.604 56.287 -0.001 0.000 0.942 168 K CB -0.748 31.752 32.500 -0.001 0.000 0.731 168 K HN 0.233 nan 8.250 nan 0.000 0.439 169 V N -1.858 118.055 119.914 -0.001 0.000 3.649 169 V HA 0.336 4.457 4.120 0.000 0.000 0.275 169 V C 0.581 176.673 176.094 -0.002 0.000 1.281 169 V CA 0.238 62.537 62.300 -0.002 0.000 1.143 169 V CB -0.758 31.064 31.823 -0.001 0.000 0.892 169 V HN 0.435 nan 8.190 nan 0.000 0.441 170 G N 1.961 110.759 108.800 -0.003 0.000 2.705 170 G HA2 -0.186 3.774 3.960 0.000 0.000 0.686 170 G HA3 -0.186 3.774 3.960 0.000 0.000 0.686 170 G C 0.139 175.035 174.900 -0.006 0.000 1.285 170 G CA -0.113 44.985 45.100 -0.004 0.000 0.800 170 G HN 0.726 nan 8.290 nan 0.000 0.611 171 K N -0.087 120.309 120.400 -0.006 0.000 2.515 171 K HA 0.016 4.336 4.320 0.000 0.000 0.196 171 K C 0.956 177.549 176.600 -0.012 0.000 1.038 171 K CA 1.595 57.877 56.287 -0.009 0.000 0.967 171 K CB 0.308 32.804 32.500 -0.008 0.000 0.780 171 K HN 0.427 nan 8.250 nan 0.000 0.483 172 E N 1.133 121.327 120.200 -0.010 0.000 2.498 172 E HA 0.095 4.445 4.350 0.000 0.000 0.203 172 E C 0.789 177.383 176.600 -0.010 0.000 1.013 172 E CA 0.083 56.476 56.400 -0.011 0.000 0.927 172 E CB 0.853 30.549 29.700 -0.007 0.000 1.012 172 E HN 0.415 nan 8.360 nan 0.000 0.482 173 G N 0.886 109.681 108.800 -0.008 0.000 2.562 173 G HA2 0.305 4.266 3.960 0.000 0.000 0.275 173 G HA3 0.305 4.266 3.960 0.000 0.000 0.275 173 G C 0.113 175.008 174.900 -0.009 0.000 1.196 173 G CA -0.479 44.618 45.100 -0.006 0.000 0.908 173 G HN -0.065 nan 8.290 nan 0.000 0.524 174 V N 0.663 120.574 119.914 -0.005 0.000 2.614 174 V HA 0.348 4.468 4.120 0.000 0.000 0.291 174 V C 0.315 176.405 176.094 -0.007 0.000 1.049 174 V CA 0.238 62.533 62.300 -0.007 0.000 1.038 174 V CB 0.623 32.445 31.823 -0.001 0.000 0.980 174 V HN 0.429 nan 8.190 nan 0.000 0.481 175 I N 3.716 124.280 120.570 -0.010 0.000 2.619 175 I HA 0.531 4.701 4.170 0.000 0.000 0.292 175 I C -0.226 175.889 176.117 -0.005 0.000 1.100 175 I CA -0.198 61.098 61.300 -0.006 0.000 1.043 175 I CB 2.598 40.593 38.000 -0.007 0.000 1.239 175 I HN 0.579 nan 8.210 nan 0.000 0.420 176 T N 4.296 118.849 114.554 -0.001 0.000 2.901 176 T HA 0.664 5.015 4.350 0.000 0.000 0.293 176 T C -0.788 173.914 174.700 0.003 0.000 1.084 176 T CA -0.680 61.421 62.100 0.001 0.000 1.008 176 T CB 2.593 71.460 68.868 -0.001 0.000 1.170 176 T HN 0.451 nan 8.240 nan 0.000 0.509 177 V N -0.752 119.166 119.914 0.005 0.000 2.588 177 V HA 0.850 4.970 4.120 0.000 0.000 0.304 177 V C -1.038 175.059 176.094 0.004 0.000 1.042 177 V CA -0.788 61.515 62.300 0.006 0.000 0.877 177 V CB 1.741 33.569 31.823 0.009 0.000 0.996 177 V HN 0.935 nan 8.190 nan 0.000 0.425 178 E N 1.909 122.110 120.200 0.003 0.000 2.392 178 E HA 0.418 4.768 4.350 0.000 0.000 0.269 178 E C -1.456 175.145 176.600 0.001 0.000 0.924 178 E CA -1.042 55.359 56.400 0.001 0.000 0.784 178 E CB 1.921 31.621 29.700 -0.000 0.000 1.292 178 E HN 0.791 nan 8.360 nan 0.000 0.447 179 D N 1.043 121.443 120.400 0.001 0.000 2.472 179 D HA 0.093 4.733 4.640 0.000 0.000 0.237 179 D C 0.193 176.492 176.300 -0.001 0.000 1.141 179 D CA 0.524 54.524 54.000 0.000 0.000 0.875 179 D CB 0.921 41.721 40.800 -0.000 0.000 1.192 179 D HN 0.490 nan 8.370 nan 0.000 0.450 180 G N -0.256 108.544 108.800 -0.001 0.000 2.580 180 G HA2 0.240 4.201 3.960 0.000 0.000 0.278 180 G HA3 0.240 4.201 3.960 0.000 0.000 0.278 180 G C 1.096 175.995 174.900 -0.001 0.000 1.212 180 G CA -0.184 44.915 45.100 -0.001 0.000 0.939 180 G HN 0.450 nan 8.290 nan 0.000 0.513 181 T N -3.171 111.382 114.554 -0.002 0.000 3.088 181 T HA 0.403 4.754 4.350 0.000 0.000 0.259 181 T C 1.089 175.788 174.700 -0.002 0.000 1.122 181 T CA 0.775 62.874 62.100 -0.002 0.000 1.095 181 T CB -0.013 68.853 68.868 -0.002 0.000 0.930 181 T HN 2.087 nan 8.240 nan 0.000 0.508 182 G N 1.555 110.354 108.800 -0.001 0.000 3.084 182 G HA2 0.346 4.306 3.960 0.000 0.000 0.543 182 G HA3 0.346 4.306 3.960 0.000 0.000 0.543 182 G C -0.807 174.092 174.900 -0.001 0.000 1.239 182 G CA -0.681 44.419 45.100 -0.001 0.000 1.190 182 G HN 0.765 nan 8.290 nan 0.000 0.549 183 L N 0.892 122.114 121.223 -0.001 0.000 0.809 183 L HA -0.152 4.188 4.340 0.000 0.000 0.364 183 L C 0.295 177.164 176.870 -0.001 0.000 1.004 183 L CA 2.158 56.997 54.840 -0.001 0.000 1.222 183 L CB -0.709 41.350 42.059 -0.001 0.000 0.271 183 L HN 1.974 nan 8.230 nan 0.000 0.176 184 Q N 2.000 121.799 119.800 -0.001 0.000 3.203 184 Q HA -0.093 4.248 4.340 0.000 0.000 0.033 184 Q C -0.654 175.346 176.000 -0.000 0.000 1.693 184 Q CA 0.966 56.768 55.803 -0.001 0.000 0.254 184 Q CB -0.122 28.616 28.738 -0.001 0.000 0.583 184 Q HN 0.667 nan 8.270 nan 0.000 0.322 185 D N 2.599 122.999 120.400 -0.000 0.000 2.329 185 D HA 0.278 4.918 4.640 0.000 0.000 0.246 185 D C -0.087 176.213 176.300 -0.000 0.000 1.111 185 D CA 0.129 54.129 54.000 0.000 0.000 0.941 185 D CB 0.801 41.602 40.800 0.001 0.000 1.169 185 D HN 0.310 nan 8.370 nan 0.000 0.441 186 E N 0.168 120.368 120.200 -0.000 0.000 2.256 186 E HA 0.440 4.790 4.350 0.000 0.000 0.268 186 E C -1.170 175.430 176.600 -0.000 0.000 0.877 186 E CA -0.850 55.550 56.400 -0.000 0.000 0.757 186 E CB 2.402 32.102 29.700 -0.001 0.000 1.183 186 E HN 0.062 nan 8.360 nan 0.000 0.418 187 L N 4.325 125.548 121.223 -0.000 0.000 2.406 187 L HA 0.424 4.764 4.340 0.000 0.000 0.270 187 L C -1.812 175.057 176.870 -0.000 0.000 0.982 187 L CA -0.342 54.498 54.840 -0.000 0.000 0.843 187 L CB 1.155 43.214 42.059 0.000 0.000 1.225 187 L HN 0.479 nan 8.230 nan 0.000 0.412 188 D N 4.375 124.775 120.400 -0.000 0.000 2.896 188 D HA 0.315 4.955 4.640 0.000 0.000 0.241 188 D C -0.982 175.318 176.300 -0.000 0.000 1.188 188 D CA -0.461 53.539 54.000 -0.000 0.000 0.879 188 D CB 2.196 42.996 40.800 -0.001 0.000 1.553 188 D HN 0.228 nan 8.370 nan 0.000 0.515 189 V N 1.478 121.393 119.914 0.000 0.000 2.432 189 V HA 0.343 4.463 4.120 0.000 0.000 0.271 189 V C 0.897 176.992 176.094 0.001 0.000 1.046 189 V CA -0.545 61.756 62.300 0.001 0.000 0.945 189 V CB 0.758 32.581 31.823 0.001 0.000 0.992 189 V HN 0.579 nan 8.190 nan 0.000 0.471 190 V N 2.106 122.021 119.914 0.002 0.000 3.166 190 V HA 0.680 4.800 4.120 0.000 0.000 0.317 190 V C -0.088 176.009 176.094 0.005 0.000 1.136 190 V CA -1.016 61.285 62.300 0.002 0.000 1.035 190 V CB 2.109 33.933 31.823 0.002 0.000 1.110 190 V HN 0.647 nan 8.190 nan 0.000 0.450 191 E N 1.666 121.870 120.200 0.005 0.000 2.104 191 E HA 0.574 4.924 4.350 0.000 0.000 0.278 191 E C 0.155 176.763 176.600 0.013 0.000 1.127 191 E CA 0.685 57.090 56.400 0.008 0.000 0.897 191 E CB 0.671 30.375 29.700 0.007 0.000 1.043 191 E HN 1.096 nan 8.360 nan 0.000 0.410 192 G N 1.756 110.566 108.800 0.017 0.000 2.687 192 G HA2 0.704 4.664 3.960 0.000 0.000 0.291 192 G HA3 0.704 4.664 3.960 0.000 0.000 0.291 192 G C -1.108 173.814 174.900 0.037 0.000 1.420 192 G CA -0.588 44.528 45.100 0.026 0.000 0.796 192 G HN 0.381 nan 8.290 nan 0.000 0.485 193 M N -0.247 119.388 119.600 0.058 0.000 2.603 193 M HA 0.570 5.050 4.480 0.000 0.000 0.275 193 M C -2.330 174.040 176.300 0.116 0.000 1.226 193 M CA -0.671 54.679 55.300 0.084 0.000 0.870 193 M CB 2.555 35.213 32.600 0.097 0.000 1.716 193 M HN 0.616 nan 8.290 nan 0.000 0.482 194 Q N 3.347 123.222 119.800 0.125 0.000 2.263 194 Q HA 0.558 4.899 4.340 0.000 0.000 0.266 194 Q C -2.185 173.907 176.000 0.154 0.000 1.002 194 Q CA -0.588 55.261 55.803 0.077 0.000 0.790 194 Q CB 1.879 30.615 28.738 -0.003 0.000 1.272 194 Q HN 0.589 nan 8.270 nan 0.000 0.435 195 F N 0.108 120.052 119.950 -0.010 0.000 2.579 195 F HA 0.552 5.079 4.527 0.000 0.000 0.324 195 F C -0.306 175.486 175.800 -0.012 0.000 1.058 195 F CA -1.297 56.698 58.000 -0.008 0.000 0.944 195 F CB 0.918 39.916 39.000 -0.004 0.000 1.245 195 F HN 0.265 nan 8.300 nan 0.000 0.477 196 D N 3.246 123.716 120.400 0.117 0.000 2.551 196 D HA 0.194 4.834 4.640 0.000 0.000 0.223 196 D C -0.288 176.028 176.300 0.026 0.000 1.144 196 D CA 0.273 54.281 54.000 0.013 0.000 1.025 196 D CB -0.075 40.750 40.800 0.042 0.000 1.085 196 D HN 0.310 nan 8.370 nan 0.000 0.506 197 R N 0.651 121.083 120.500 -0.113 0.000 2.508 197 R HA 0.424 4.764 4.340 0.000 0.000 0.283 197 R C 0.142 176.320 176.300 -0.202 0.000 1.120 197 R CA -0.661 55.403 56.100 -0.061 0.000 0.958 197 R CB 1.836 32.243 30.300 0.177 0.000 1.215 197 R HN 0.281 nan 8.270 nan 0.000 0.427 198 G N 1.174 109.855 108.800 -0.198 0.000 2.557 198 G HA2 0.440 4.401 3.960 0.000 0.000 0.302 198 G HA3 0.440 4.401 3.960 0.000 0.000 0.302 198 G C -0.557 174.206 174.900 -0.228 0.000 1.311 198 G CA -0.552 44.349 45.100 -0.332 0.000 1.030 198 G HN 0.435 nan 8.290 nan 0.000 0.509 199 Y N -1.160 119.141 120.300 0.003 0.000 2.702 199 Y HA 0.247 4.798 4.550 0.000 0.000 0.336 199 Y C 1.125 177.095 175.900 0.117 0.000 1.235 199 Y CA -1.012 57.117 58.100 0.048 0.000 1.492 199 Y CB 0.276 38.824 38.460 0.148 0.000 1.308 199 Y HN 0.176 nan 8.280 nan 0.000 0.589 200 L N 2.963 124.400 121.223 0.357 0.000 2.675 200 L HA 0.089 4.429 4.340 0.000 0.000 0.239 200 L C 0.085 177.211 176.870 0.426 0.000 1.151 200 L CA 0.777 55.812 54.840 0.325 0.000 0.905 200 L CB -1.093 41.115 42.059 0.250 0.000 1.057 200 L HN 0.917 nan 8.230 nan 0.000 0.435 201 S N -3.980 112.067 115.700 0.578 0.000 2.769 201 S HA 0.241 4.711 4.470 0.000 0.000 0.283 201 S C -2.969 171.682 174.600 0.085 0.000 0.936 201 S CA -1.240 57.158 58.200 0.331 0.000 0.893 201 S CB 0.828 64.160 63.200 0.220 0.000 1.125 201 S HN -0.253 nan 8.310 nan 0.000 0.464 202 P HA 0.414 nan 4.420 nan 0.000 0.321 202 P C 0.347 177.337 177.300 -0.517 0.000 1.338 202 P CA 0.559 63.261 63.100 -0.664 0.000 0.764 202 P CB -0.126 31.163 31.700 -0.684 0.000 1.641 203 Y N -4.925 115.175 120.300 -0.333 0.000 2.802 203 Y HA -0.305 4.245 4.550 0.000 0.000 0.485 203 Y C 1.881 177.624 175.900 -0.262 0.000 1.190 203 Y CA 1.498 59.410 58.100 -0.312 0.000 2.757 203 Y CB -3.095 35.116 38.460 -0.415 0.000 0.919 203 Y HN 0.108 nan 8.280 nan 0.000 0.540 204 F N 0.618 120.556 119.950 -0.020 0.000 2.307 204 F HA -0.073 4.454 4.527 0.000 0.000 0.301 204 F C 1.469 177.217 175.800 -0.085 0.000 1.076 204 F CA 0.864 58.843 58.000 -0.035 0.000 1.383 204 F CB -0.594 38.392 39.000 -0.023 0.000 1.055 204 F HN 0.001 nan 8.300 nan 0.000 0.526 205 I N 2.621 123.162 120.570 -0.048 0.000 2.818 205 I HA -0.158 4.012 4.170 0.000 0.000 0.285 205 I C 0.886 176.996 176.117 -0.012 0.000 1.160 205 I CA 0.187 61.440 61.300 -0.079 0.000 1.370 205 I CB -0.188 37.690 38.000 -0.203 0.000 1.440 205 I HN 0.200 nan 8.210 nan 0.000 0.555 206 N N 5.285 124.001 118.700 0.027 0.000 2.373 206 N HA -0.034 4.706 4.740 0.000 0.000 0.181 206 N C 0.121 175.640 175.510 0.015 0.000 1.082 206 N CA 0.383 53.450 53.050 0.028 0.000 0.885 206 N CB 0.254 38.767 38.487 0.043 0.000 0.977 206 N HN 0.441 nan 8.380 nan 0.000 0.462 207 K N 0.996 121.403 120.400 0.013 0.000 2.624 207 K HA 0.238 4.558 4.320 0.000 0.000 0.200 207 K C -2.101 174.500 176.600 0.003 0.000 1.036 207 K CA -1.741 54.551 56.287 0.009 0.000 1.029 207 K CB 1.994 34.503 32.500 0.015 0.000 1.317 207 K HN 0.034 nan 8.250 nan 0.000 0.555 208 P HA -0.166 nan 4.420 nan 0.000 0.226 208 P C 0.235 177.530 177.300 -0.009 0.000 1.146 208 P CA 1.096 64.187 63.100 -0.016 0.000 0.773 208 P CB 0.507 32.194 31.700 -0.022 0.000 0.772 209 E N -0.174 120.025 120.200 -0.003 0.000 2.110 209 E HA -0.082 4.268 4.350 0.000 0.000 0.193 209 E C 1.573 178.172 176.600 -0.002 0.000 0.988 209 E CA 1.624 58.021 56.400 -0.004 0.000 0.804 209 E CB -0.961 28.738 29.700 -0.001 0.000 0.745 209 E HN 0.252 nan 8.360 nan 0.000 0.458 210 T N -1.351 113.207 114.554 0.007 0.000 3.054 210 T HA 0.271 4.622 4.350 0.000 0.000 0.255 210 T C 1.092 175.810 174.700 0.030 0.000 1.035 210 T CA 0.273 62.382 62.100 0.015 0.000 0.941 210 T CB 0.719 69.600 68.868 0.021 0.000 1.026 210 T HN 0.328 nan 8.240 nan 0.000 0.533 211 G N 1.818 110.632 108.800 0.025 0.000 2.258 211 G HA2 -0.065 3.895 3.960 0.000 0.000 0.274 211 G HA3 -0.065 3.895 3.960 0.000 0.000 0.274 211 G C 0.174 175.138 174.900 0.107 0.000 1.021 211 G CA 0.302 45.425 45.100 0.039 0.000 0.798 211 G HN 0.910 nan 8.290 nan 0.000 0.507 212 A N -1.628 121.246 122.820 0.091 0.000 2.387 212 A HA 0.936 5.256 4.320 0.000 0.000 0.298 212 A C -0.242 177.402 177.584 0.100 0.000 1.165 212 A CA -0.226 51.898 52.037 0.145 0.000 0.814 212 A CB 1.938 20.997 19.000 0.099 0.000 1.357 212 A HN 1.136 nan 8.150 nan 0.000 0.443 213 V N 0.727 120.720 119.914 0.131 0.000 2.459 213 V HA 0.563 4.683 4.120 0.000 0.000 0.295 213 V C -0.167 175.963 176.094 0.061 0.000 1.029 213 V CA -0.396 61.962 62.300 0.096 0.000 0.874 213 V CB 1.330 33.232 31.823 0.132 0.000 0.985 213 V HN 0.918 nan 8.190 nan 0.000 0.438 214 E N 4.155 124.381 120.200 0.043 0.000 2.246 214 E HA 0.689 5.040 4.350 0.000 0.000 0.266 214 E C -1.828 174.784 176.600 0.019 0.000 0.880 214 E CA -0.599 55.816 56.400 0.025 0.000 0.762 214 E CB 1.783 31.495 29.700 0.019 0.000 1.180 214 E HN 0.630 nan 8.360 nan 0.000 0.416 215 L N 3.082 124.310 121.223 0.009 0.000 2.381 215 L HA 0.531 4.871 4.340 0.000 0.000 0.268 215 L C -0.522 176.340 176.870 -0.014 0.000 0.997 215 L CA -0.869 53.971 54.840 0.001 0.000 0.818 215 L CB 2.151 44.210 42.059 -0.000 0.000 1.310 215 L HN 0.516 nan 8.230 nan 0.000 0.416 216 E N 1.019 121.205 120.200 -0.024 0.000 2.158 216 E HA 0.332 4.682 4.350 0.000 0.000 0.271 216 E C -0.490 176.067 176.600 -0.071 0.000 0.911 216 E CA -0.594 55.784 56.400 -0.038 0.000 0.767 216 E CB 1.710 31.393 29.700 -0.028 0.000 1.120 216 E HN 0.608 nan 8.360 nan 0.000 0.405 217 S N 1.928 117.576 115.700 -0.088 0.000 3.550 217 S HA -0.130 4.340 4.470 0.000 0.000 0.372 217 S C -2.158 172.297 174.600 -0.241 0.000 0.966 217 S CA 0.423 58.534 58.200 -0.148 0.000 1.229 217 S CB -1.408 61.708 63.200 -0.140 0.000 0.917 217 S HN 0.490 nan 8.310 nan 0.000 0.496 218 P HA 0.599 nan 4.420 nan 0.000 0.283 218 P C -0.254 176.900 177.300 -0.243 0.000 1.278 218 P CA -0.777 62.203 63.100 -0.199 0.000 0.834 218 P CB 0.625 32.290 31.700 -0.059 0.000 1.150 219 F N 0.088 120.045 119.950 0.011 0.000 2.379 219 F HA 0.407 4.935 4.527 0.000 0.000 0.332 219 F C 0.877 176.683 175.800 0.010 0.000 1.096 219 F CA -0.320 57.685 58.000 0.010 0.000 1.105 219 F CB 0.601 39.606 39.000 0.008 0.000 1.189 219 F HN 0.018 nan 8.300 nan 0.000 0.515 220 I N 4.726 125.428 120.570 0.218 0.000 2.390 220 I HA 0.202 4.372 4.170 0.000 0.000 0.283 220 I C -1.047 175.126 176.117 0.092 0.000 1.016 220 I CA -0.869 60.504 61.300 0.122 0.000 1.151 220 I CB 1.429 39.481 38.000 0.087 0.000 1.293 220 I HN 0.275 nan 8.210 nan 0.000 0.458 221 L N 8.311 129.576 121.223 0.070 0.000 2.313 221 L HA 0.354 4.695 4.340 0.000 0.000 0.282 221 L C -0.604 176.281 176.870 0.024 0.000 1.092 221 L CA 0.287 55.150 54.840 0.038 0.000 0.831 221 L CB 0.464 42.540 42.059 0.028 0.000 1.159 221 L HN 0.481 nan 8.230 nan 0.000 0.442 222 L N 6.919 128.148 121.223 0.011 0.000 2.494 222 L HA 0.534 4.874 4.340 0.000 0.000 0.251 222 L C 0.228 177.093 176.870 -0.008 0.000 1.119 222 L CA -0.394 54.443 54.840 -0.004 0.000 1.026 222 L CB 0.526 42.577 42.059 -0.014 0.000 1.370 222 L HN 0.789 nan 8.230 nan 0.000 0.426 223 A N 0.689 123.508 122.820 -0.002 0.000 2.276 223 A HA 0.247 4.568 4.320 0.000 0.000 0.300 223 A C 0.040 177.621 177.584 -0.003 0.000 1.235 223 A CA -0.405 51.632 52.037 -0.001 0.000 0.867 223 A CB 0.374 19.377 19.000 0.006 0.000 1.137 223 A HN 0.593 nan 8.150 nan 0.000 0.527 224 D N 2.362 122.758 120.400 -0.007 0.000 2.845 224 D HA 0.329 4.969 4.640 0.000 0.000 0.235 224 D C 0.104 176.405 176.300 0.001 0.000 1.158 224 D CA 0.181 54.177 54.000 -0.007 0.000 0.990 224 D CB -0.597 40.195 40.800 -0.014 0.000 1.094 224 D HN 0.651 nan 8.370 nan 0.000 0.486 225 K N -1.027 119.378 120.400 0.008 0.000 2.809 225 K HA 0.275 4.596 4.320 0.000 0.000 0.293 225 K C -1.235 175.378 176.600 0.021 0.000 1.061 225 K CA -1.167 55.128 56.287 0.015 0.000 0.837 225 K CB 0.656 33.163 32.500 0.012 0.000 1.524 225 K HN -0.185 nan 8.250 nan 0.000 0.370 226 K N 0.895 121.310 120.400 0.025 0.000 2.144 226 K HA 0.440 4.760 4.320 0.000 0.000 0.270 226 K C -0.555 176.062 176.600 0.028 0.000 1.005 226 K CA -0.529 55.777 56.287 0.031 0.000 0.932 226 K CB 0.845 33.364 32.500 0.033 0.000 1.021 226 K HN 0.369 nan 8.250 nan 0.000 0.462 227 I N 2.086 122.676 120.570 0.034 0.000 2.382 227 I HA 0.079 4.250 4.170 0.000 0.000 0.285 227 I C 0.332 176.471 176.117 0.037 0.000 1.007 227 I CA -0.075 61.244 61.300 0.033 0.000 1.142 227 I CB 1.763 39.784 38.000 0.035 0.000 1.289 227 I HN 0.648 nan 8.210 nan 0.000 0.453 228 S N 3.321 119.039 115.700 0.031 0.000 2.566 228 S HA 0.192 4.663 4.470 0.000 0.000 0.234 228 S C 0.676 175.292 174.600 0.027 0.000 1.075 228 S CA -0.029 58.190 58.200 0.031 0.000 0.926 228 S CB 0.231 63.447 63.200 0.026 0.000 0.811 228 S HN 0.581 nan 8.310 nan 0.000 0.518 229 N N 1.950 120.663 118.700 0.023 0.000 2.434 229 N HA 0.287 5.027 4.740 0.000 0.000 0.272 229 N C 0.526 176.049 175.510 0.020 0.000 1.040 229 N CA -0.096 52.966 53.050 0.019 0.000 0.956 229 N CB 1.669 40.165 38.487 0.015 0.000 1.108 229 N HN 0.176 nan 8.380 nan 0.000 0.481 230 I N 2.841 123.424 120.570 0.020 0.000 2.493 230 I HA -0.216 3.954 4.170 0.000 0.000 0.254 230 I C 1.945 178.071 176.117 0.016 0.000 1.160 230 I CA 0.990 62.303 61.300 0.021 0.000 1.445 230 I CB 0.212 38.225 38.000 0.021 0.000 1.086 230 I HN 0.423 nan 8.210 nan 0.000 0.433 231 R N 0.927 121.434 120.500 0.012 0.000 2.134 231 R HA -0.265 4.075 4.340 0.000 0.000 0.248 231 R C 2.015 178.319 176.300 0.007 0.000 1.143 231 R CA 2.367 58.472 56.100 0.008 0.000 0.957 231 R CB -0.633 29.671 30.300 0.007 0.000 0.867 231 R HN 0.565 nan 8.270 nan 0.000 0.441 232 E N -0.072 120.133 120.200 0.008 0.000 2.118 232 E HA -0.190 4.160 4.350 0.000 0.000 0.195 232 E C 2.015 178.618 176.600 0.005 0.000 0.992 232 E CA 1.183 57.587 56.400 0.006 0.000 0.804 232 E CB -0.042 29.663 29.700 0.008 0.000 0.741 232 E HN 0.282 nan 8.360 nan 0.000 0.458 233 M N 0.247 119.853 119.600 0.010 0.000 2.288 233 M HA -0.015 4.465 4.480 0.000 0.000 0.266 233 M C 2.339 178.643 176.300 0.006 0.000 1.072 233 M CA 0.894 56.200 55.300 0.010 0.000 1.132 233 M CB -0.778 31.835 32.600 0.021 0.000 1.386 233 M HN 0.140 nan 8.290 nan 0.000 0.432 234 L N 0.749 121.976 121.223 0.007 0.000 2.030 234 L HA -0.269 4.071 4.340 0.000 0.000 0.222 234 L C -0.171 176.697 176.870 -0.003 0.000 1.082 234 L CA 2.050 56.892 54.840 0.004 0.000 0.785 234 L CB -2.663 39.398 42.059 0.003 0.000 0.895 234 L HN 0.205 nan 8.230 nan 0.000 0.439 235 P HA -0.119 nan 4.420 nan 0.000 0.215 235 P C 1.857 179.141 177.300 -0.027 0.000 1.157 235 P CA 1.548 64.638 63.100 -0.016 0.000 0.863 235 P CB 0.018 31.708 31.700 -0.017 0.000 0.787 236 V N 0.379 120.276 119.914 -0.028 0.000 2.453 236 V HA -0.171 3.949 4.120 0.000 0.000 0.247 236 V C 2.894 178.965 176.094 -0.039 0.000 1.048 236 V CA 1.280 63.553 62.300 -0.046 0.000 1.049 236 V CB -1.259 30.539 31.823 -0.040 0.000 0.672 236 V HN -0.023 nan 8.190 nan 0.000 0.457 237 L N -0.100 121.116 121.223 -0.012 0.000 2.079 237 L HA -0.220 4.120 4.340 0.000 0.000 0.210 237 L C 2.589 179.461 176.870 0.004 0.000 1.081 237 L CA 1.800 56.644 54.840 0.007 0.000 0.752 237 L CB -0.626 41.444 42.059 0.019 0.000 0.896 237 L HN 0.417 nan 8.230 nan 0.000 0.433 238 E N 0.067 120.264 120.200 -0.006 0.000 2.107 238 E HA -0.152 4.198 4.350 0.000 0.000 0.191 238 E C 2.327 178.917 176.600 -0.017 0.000 0.982 238 E CA 0.962 57.359 56.400 -0.005 0.000 0.809 238 E CB -0.157 29.539 29.700 -0.007 0.000 0.756 238 E HN 0.483 nan 8.360 nan 0.000 0.459 239 A N 1.022 123.816 122.820 -0.043 0.000 1.972 239 A HA -0.129 4.191 4.320 0.000 0.000 0.219 239 A C 2.371 179.899 177.584 -0.092 0.000 1.169 239 A CA 1.094 53.085 52.037 -0.077 0.000 0.635 239 A CB -0.333 18.597 19.000 -0.117 0.000 0.810 239 A HN 0.123 nan 8.150 nan 0.000 0.446 240 V N -0.707 119.166 119.914 -0.067 0.000 3.235 240 V HA -0.026 4.094 4.120 0.000 0.000 0.259 240 V C 2.817 178.958 176.094 0.078 0.000 1.133 240 V CA 1.067 63.370 62.300 0.005 0.000 1.128 240 V CB -0.772 31.084 31.823 0.054 0.000 0.757 240 V HN 0.579 nan 8.190 nan 0.000 0.469 241 A N 0.152 122.997 122.820 0.041 0.000 1.908 241 A HA -0.153 4.167 4.320 0.000 0.000 0.218 241 A C 1.585 179.201 177.584 0.053 0.000 1.181 241 A CA 1.306 53.371 52.037 0.046 0.000 0.627 241 A CB -0.201 18.815 19.000 0.027 0.000 0.818 241 A HN 0.538 nan 8.150 nan 0.000 0.445 242 K N -2.919 117.508 120.400 0.045 0.000 2.273 242 K HA 0.457 4.777 4.320 0.000 0.000 0.240 242 K C 1.084 177.741 176.600 0.095 0.000 1.056 242 K CA 0.159 56.476 56.287 0.051 0.000 0.910 242 K CB 0.163 32.680 32.500 0.029 0.000 1.196 242 K HN 0.699 nan 8.250 nan 0.000 0.509 243 A N -0.071 122.807 122.820 0.096 0.000 3.721 243 A HA -0.221 4.099 4.320 0.000 0.000 0.270 243 A C 1.133 178.790 177.584 0.123 0.000 1.036 243 A CA 1.572 53.694 52.037 0.141 0.000 1.102 243 A CB -2.482 16.681 19.000 0.272 0.000 1.100 243 A HN 1.380 nan 8.150 nan 0.000 0.887 244 G N -1.035 107.826 108.800 0.102 0.000 2.395 244 G HA2 -0.255 3.705 3.960 0.000 0.000 0.300 244 G HA3 -0.255 3.705 3.960 0.000 0.000 0.300 244 G C -0.099 174.839 174.900 0.062 0.000 0.998 244 G CA 1.455 46.598 45.100 0.072 0.000 1.046 244 G HN 1.174 nan 8.290 nan 0.000 0.513 245 K N 0.539 121.004 120.400 0.108 0.000 2.316 245 K HA 0.507 4.827 4.320 0.000 0.000 0.251 245 K C -2.272 174.381 176.600 0.088 0.000 0.934 245 K CA -2.073 54.231 56.287 0.028 0.000 0.802 245 K CB 2.909 35.304 32.500 -0.175 0.000 1.171 245 K HN 0.068 nan 8.250 nan 0.000 0.426 246 P HA 0.104 nan 4.420 nan 0.000 0.272 246 P C -1.129 176.229 177.300 0.097 0.000 1.240 246 P CA -0.554 62.582 63.100 0.059 0.000 0.791 246 P CB 0.734 32.450 31.700 0.025 0.000 0.978 247 L N 1.954 123.238 121.223 0.102 0.000 2.362 247 L HA 0.529 4.869 4.340 0.000 0.000 0.275 247 L C -1.303 175.601 176.870 0.056 0.000 0.998 247 L CA -0.984 53.927 54.840 0.118 0.000 0.820 247 L CB 1.556 43.690 42.059 0.124 0.000 1.270 247 L HN 0.168 nan 8.230 nan 0.000 0.415 248 L N 6.199 127.456 121.223 0.057 0.000 2.298 248 L HA 0.583 4.924 4.340 0.000 0.000 0.284 248 L C -1.123 175.762 176.870 0.026 0.000 1.013 248 L CA -0.212 54.639 54.840 0.018 0.000 0.824 248 L CB 1.052 43.131 42.059 0.033 0.000 1.221 248 L HN 0.424 nan 8.230 nan 0.000 0.418 249 I N 7.240 127.805 120.570 -0.009 0.000 2.297 249 I HA 0.249 4.419 4.170 0.000 0.000 0.291 249 I C 0.063 176.194 176.117 0.022 0.000 1.033 249 I CA -0.046 61.259 61.300 0.007 0.000 1.253 249 I CB 0.831 38.828 38.000 -0.004 0.000 1.396 249 I HN 0.577 nan 8.210 nan 0.000 0.476 250 I N 6.201 126.793 120.570 0.037 0.000 2.523 250 I HA 0.386 4.556 4.170 0.000 0.000 0.281 250 I C 0.574 176.702 176.117 0.019 0.000 1.126 250 I CA -0.163 61.165 61.300 0.047 0.000 1.187 250 I CB 0.674 38.698 38.000 0.040 0.000 1.478 250 I HN 0.602 nan 8.210 nan 0.000 0.522 251 A N 3.134 125.971 122.820 0.028 0.000 2.284 251 A HA 0.395 4.715 4.320 0.000 0.000 0.317 251 A C 1.188 178.790 177.584 0.029 0.000 1.120 251 A CA -0.455 51.595 52.037 0.022 0.000 0.900 251 A CB 0.941 19.957 19.000 0.027 0.000 1.319 251 A HN 0.627 nan 8.150 nan 0.000 0.494 252 E N -0.894 119.323 120.200 0.027 0.000 2.204 252 E HA -0.116 4.234 4.350 0.000 0.000 0.195 252 E C -0.545 176.084 176.600 0.049 0.000 0.990 252 E CA 1.484 57.906 56.400 0.036 0.000 0.821 252 E CB 0.113 29.833 29.700 0.034 0.000 0.750 252 E HN 0.642 nan 8.360 nan 0.000 0.477 253 D N -2.196 118.233 120.400 0.048 0.000 2.898 253 D HA 0.035 4.675 4.640 0.000 0.000 0.254 253 D C -1.959 174.375 176.300 0.057 0.000 1.107 253 D CA -0.448 53.586 54.000 0.057 0.000 0.729 253 D CB 1.272 42.105 40.800 0.055 0.000 1.734 253 D HN -0.133 nan 8.370 nan 0.000 0.452 254 V N 3.267 123.223 119.914 0.070 0.000 2.293 254 V HA 0.385 4.505 4.120 0.000 0.000 0.275 254 V C 0.255 176.399 176.094 0.084 0.000 1.021 254 V CA -0.566 61.780 62.300 0.077 0.000 0.815 254 V CB 1.016 32.895 31.823 0.093 0.000 1.025 254 V HN 0.441 nan 8.190 nan 0.000 0.448 255 E N 2.686 122.926 120.200 0.067 0.000 2.371 255 E HA 0.352 4.702 4.350 0.000 0.000 0.257 255 E C 1.467 178.104 176.600 0.061 0.000 1.134 255 E CA 0.191 56.628 56.400 0.061 0.000 0.919 255 E CB 0.977 30.705 29.700 0.047 0.000 1.025 255 E HN 0.657 nan 8.360 nan 0.000 0.438 256 G N 1.703 110.535 108.800 0.054 0.000 2.864 256 G HA2 -0.447 3.513 3.960 0.000 0.000 0.250 256 G HA3 -0.447 3.513 3.960 0.000 0.000 0.250 256 G C 1.295 176.220 174.900 0.041 0.000 1.154 256 G CA 1.431 46.559 45.100 0.046 0.000 0.755 256 G HN 0.669 nan 8.290 nan 0.000 0.697 257 E N 1.046 121.266 120.200 0.032 0.000 2.045 257 E HA -0.267 4.083 4.350 0.000 0.000 0.212 257 E C 2.965 179.585 176.600 0.033 0.000 1.039 257 E CA 2.133 58.549 56.400 0.026 0.000 0.860 257 E CB -0.905 28.809 29.700 0.023 0.000 0.776 257 E HN 0.412 nan 8.360 nan 0.000 0.467 258 A N 0.938 123.783 122.820 0.043 0.000 1.877 258 A HA -0.185 4.135 4.320 0.000 0.000 0.216 258 A C 2.362 179.992 177.584 0.077 0.000 1.186 258 A CA 1.771 53.839 52.037 0.053 0.000 0.620 258 A CB -0.841 18.191 19.000 0.053 0.000 0.822 258 A HN 0.357 nan 8.150 nan 0.000 0.443 259 L N -0.137 121.143 121.223 0.094 0.000 2.012 259 L HA -0.103 4.237 4.340 0.000 0.000 0.210 259 L C 2.720 179.648 176.870 0.097 0.000 1.073 259 L CA 2.334 57.259 54.840 0.141 0.000 0.748 259 L CB -0.893 41.256 42.059 0.150 0.000 0.891 259 L HN 0.364 nan 8.230 nan 0.000 0.431 260 A N -1.573 121.275 122.820 0.046 0.000 1.917 260 A HA -0.257 4.063 4.320 0.000 0.000 0.219 260 A C 2.266 179.838 177.584 -0.019 0.000 1.182 260 A CA 2.542 54.576 52.037 -0.005 0.000 0.633 260 A CB -1.318 17.678 19.000 -0.007 0.000 0.819 260 A HN 0.552 nan 8.150 nan 0.000 0.448 261 T N 0.579 115.139 114.554 0.011 0.000 2.708 261 T HA -0.112 4.238 4.350 0.000 0.000 0.266 261 T C 1.823 176.537 174.700 0.023 0.000 1.037 261 T CA 1.526 63.632 62.100 0.009 0.000 1.146 261 T CB -0.461 68.422 68.868 0.023 0.000 0.865 261 T HN 0.389 nan 8.240 nan 0.000 0.435 262 L N 0.872 122.140 121.223 0.076 0.000 2.042 262 L HA -0.114 4.226 4.340 0.000 0.000 0.210 262 L C 2.672 179.598 176.870 0.093 0.000 1.076 262 L CA 0.965 55.893 54.840 0.146 0.000 0.749 262 L CB -0.839 41.387 42.059 0.279 0.000 0.893 262 L HN 0.158 nan 8.230 nan 0.000 0.432 263 V N -0.876 119.010 119.914 -0.046 0.000 2.427 263 V HA -0.212 3.908 4.120 0.000 0.000 0.248 263 V C 2.355 178.309 176.094 -0.234 0.000 1.051 263 V CA 1.385 63.513 62.300 -0.287 0.000 1.048 263 V CB -0.201 31.395 31.823 -0.378 0.000 0.666 263 V HN 0.210 nan 8.190 nan 0.000 0.456 264 V N 0.479 120.300 119.914 -0.154 0.000 2.323 264 V HA -0.208 3.912 4.120 0.000 0.000 0.244 264 V C 2.066 178.115 176.094 -0.075 0.000 1.041 264 V CA 2.229 64.450 62.300 -0.132 0.000 1.025 264 V CB -0.922 30.843 31.823 -0.097 0.000 0.656 264 V HN 0.601 nan 8.190 nan 0.000 0.451 265 N N 0.774 119.455 118.700 -0.032 0.000 2.058 265 N HA -0.174 4.566 4.740 0.000 0.000 0.191 265 N C 1.889 177.404 175.510 0.008 0.000 1.037 265 N CA 1.899 54.947 53.050 -0.003 0.000 0.848 265 N CB -0.313 38.186 38.487 0.021 0.000 1.021 265 N HN 0.631 nan 8.380 nan 0.000 0.422 266 T N -0.968 113.606 114.554 0.033 0.000 3.025 266 T HA -0.075 4.275 4.350 0.000 0.000 0.270 266 T C 1.650 176.359 174.700 0.014 0.000 1.126 266 T CA 0.688 62.823 62.100 0.058 0.000 1.105 266 T CB -0.072 68.884 68.868 0.147 0.000 0.884 266 T HN 0.057 nan 8.240 nan 0.000 0.522 267 M N 0.774 120.351 119.600 -0.038 0.000 2.447 267 M HA 0.281 4.761 4.480 0.000 0.000 0.264 267 M C 1.726 178.003 176.300 -0.039 0.000 1.095 267 M CA 0.966 56.227 55.300 -0.065 0.000 1.125 267 M CB -0.010 32.506 32.600 -0.139 0.000 1.389 267 M HN 0.064 nan 8.290 nan 0.000 0.459 268 R N -0.891 119.593 120.500 -0.027 0.000 2.515 268 R HA 0.384 4.724 4.340 0.000 0.000 0.294 268 R C 1.033 177.331 176.300 -0.002 0.000 1.021 268 R CA 0.481 56.570 56.100 -0.017 0.000 1.081 268 R CB -0.110 30.178 30.300 -0.020 0.000 1.263 268 R HN 0.520 nan 8.270 nan 0.000 0.557 269 G N 1.676 110.480 108.800 0.006 0.000 2.220 269 G HA2 -0.313 3.647 3.960 0.000 0.000 0.269 269 G HA3 -0.313 3.647 3.960 0.000 0.000 0.269 269 G C 0.400 175.313 174.900 0.021 0.000 0.977 269 G CA 0.089 45.198 45.100 0.016 0.000 0.634 269 G HN 0.377 nan 8.290 nan 0.000 0.539 270 I N 1.801 122.382 120.570 0.018 0.000 2.455 270 I HA 0.318 4.488 4.170 0.000 0.000 0.303 270 I C 0.849 176.987 176.117 0.036 0.000 1.180 270 I CA -0.040 61.273 61.300 0.022 0.000 1.469 270 I CB -0.349 37.659 38.000 0.014 0.000 1.480 270 I HN 0.159 nan 8.210 nan 0.000 0.669 271 V N 4.176 124.115 119.914 0.042 0.000 3.511 271 V HA -0.232 3.889 4.120 0.000 0.000 0.502 271 V C -0.030 176.106 176.094 0.069 0.000 0.682 271 V CA 0.270 62.604 62.300 0.056 0.000 2.051 271 V CB -0.867 30.990 31.823 0.057 0.000 2.482 271 V HN 0.720 nan 8.190 nan 0.000 0.508 272 K N 4.190 124.634 120.400 0.073 0.000 2.267 272 K HA 0.715 5.035 4.320 0.000 0.000 0.282 272 K C -0.518 176.139 176.600 0.094 0.000 1.078 272 K CA -0.223 56.115 56.287 0.086 0.000 0.903 272 K CB 1.574 34.115 32.500 0.068 0.000 1.111 272 K HN 0.560 nan 8.250 nan 0.000 0.475 273 V N 1.503 121.493 119.914 0.126 0.000 2.760 273 V HA 0.813 4.933 4.120 0.000 0.000 0.309 273 V C -0.868 175.250 176.094 0.040 0.000 1.077 273 V CA -1.112 61.241 62.300 0.089 0.000 0.910 273 V CB 2.035 33.916 31.823 0.097 0.000 1.008 273 V HN 0.752 nan 8.190 nan 0.000 0.424 274 A N 2.980 125.685 122.820 -0.190 0.000 2.414 274 A HA 1.012 5.332 4.320 0.000 0.000 0.306 274 A C -0.467 176.781 177.584 -0.561 0.000 1.054 274 A CA -0.266 51.346 52.037 -0.709 0.000 0.724 274 A CB 1.866 20.621 19.000 -0.408 0.000 1.267 274 A HN 1.548 nan 8.150 nan 0.000 0.418 275 A N 0.965 123.308 122.820 -0.796 0.000 2.365 275 A HA 0.841 5.161 4.320 0.000 0.000 0.318 275 A C -0.420 177.075 177.584 -0.148 0.000 1.091 275 A CA -0.142 51.721 52.037 -0.289 0.000 0.763 275 A CB 1.285 20.211 19.000 -0.124 0.000 1.248 275 A HN 2.288 nan 8.150 nan 0.000 0.442 276 V N -0.559 119.343 119.914 -0.019 0.000 2.971 276 V HA 0.595 4.716 4.120 0.000 0.000 0.309 276 V C -0.522 175.636 176.094 0.107 0.000 1.130 276 V CA -1.228 61.104 62.300 0.053 0.000 0.964 276 V CB 1.420 33.281 31.823 0.063 0.000 1.029 276 V HN 0.885 nan 8.190 nan 0.000 0.427 277 K N 2.125 122.594 120.400 0.115 0.000 2.336 277 K HA 0.612 4.933 4.320 0.000 0.000 0.262 277 K C 0.468 177.159 176.600 0.152 0.000 0.992 277 K CA 0.386 56.741 56.287 0.114 0.000 0.927 277 K CB 0.954 33.513 32.500 0.098 0.000 0.956 277 K HN 1.137 nan 8.250 nan 0.000 0.495 278 A N 3.629 126.495 122.820 0.077 0.000 2.388 278 A HA 0.262 4.582 4.320 0.000 0.000 0.257 278 A C -2.068 175.528 177.584 0.020 0.000 1.095 278 A CA -1.335 50.698 52.037 -0.007 0.000 0.791 278 A CB -0.234 18.743 19.000 -0.038 0.000 1.029 278 A HN 0.469 nan 8.150 nan 0.000 0.489 279 P HA 0.328 nan 4.420 nan 0.000 0.269 279 P C 0.712 178.040 177.300 0.046 0.000 1.209 279 P CA 1.472 64.588 63.100 0.026 0.000 0.776 279 P CB 0.483 32.112 31.700 -0.119 0.000 0.876 280 G N 1.936 110.814 108.800 0.129 0.000 2.752 280 G HA2 -0.054 3.906 3.960 0.000 0.000 0.234 280 G HA3 -0.054 3.906 3.960 0.000 0.000 0.234 280 G C -0.786 174.288 174.900 0.290 0.000 1.367 280 G CA 0.080 45.299 45.100 0.199 0.000 0.879 280 G HN 0.772 nan 8.290 nan 0.000 0.563 281 F N -2.499 117.463 119.950 0.020 0.000 2.686 281 F HA 0.820 5.347 4.527 -0.000 0.000 0.311 281 F C 0.971 176.783 175.800 0.021 0.000 1.128 281 F CA 0.234 58.246 58.000 0.021 0.000 0.946 281 F CB 0.942 39.959 39.000 0.029 0.000 1.336 281 F HN 2.491 nan 8.300 nan 0.000 0.457 282 G N 1.407 110.147 108.800 -0.099 0.000 2.556 282 G HA2 -0.291 3.669 3.960 0.000 0.000 0.283 282 G HA3 -0.291 3.669 3.960 0.000 0.000 0.283 282 G C 0.334 175.136 174.900 -0.163 0.000 1.177 282 G CA 0.612 45.593 45.100 -0.199 0.000 0.978 282 G HN 0.858 nan 8.290 nan 0.000 0.554 283 D N 1.158 121.445 120.400 -0.188 0.000 2.075 283 D HA -0.095 4.545 4.640 0.000 0.000 0.196 283 D C 2.526 178.751 176.300 -0.124 0.000 0.985 283 D CA 1.719 55.645 54.000 -0.124 0.000 0.834 283 D CB -0.411 40.327 40.800 -0.104 0.000 0.987 283 D HN 0.731 nan 8.370 nan 0.000 0.452 284 R N 1.514 121.918 120.500 -0.160 0.000 2.185 284 R HA -0.173 4.167 4.340 0.000 0.000 0.247 284 R C 2.206 178.443 176.300 -0.105 0.000 1.159 284 R CA 1.371 57.392 56.100 -0.131 0.000 0.988 284 R CB -0.529 29.681 30.300 -0.150 0.000 0.871 284 R HN 0.118 nan 8.270 nan 0.000 0.458 285 R N 1.578 122.015 120.500 -0.104 0.000 2.080 285 R HA -0.167 4.173 4.340 0.000 0.000 0.236 285 R C 1.746 178.006 176.300 -0.066 0.000 1.137 285 R CA 2.264 58.327 56.100 -0.062 0.000 0.943 285 R CB -0.130 30.155 30.300 -0.025 0.000 0.846 285 R HN 0.340 nan 8.270 nan 0.000 0.431 286 K N 0.011 120.375 120.400 -0.060 0.000 2.063 286 K HA -0.110 4.210 4.320 0.000 0.000 0.208 286 K C 2.194 178.757 176.600 -0.061 0.000 1.048 286 K CA 1.493 57.748 56.287 -0.054 0.000 0.928 286 K CB -0.238 32.235 32.500 -0.044 0.000 0.713 286 K HN 0.277 nan 8.250 nan 0.000 0.442 287 A N 1.365 124.146 122.820 -0.065 0.000 1.940 287 A HA -0.172 4.149 4.320 0.000 0.000 0.219 287 A C 2.148 179.688 177.584 -0.073 0.000 1.176 287 A CA 1.645 53.644 52.037 -0.064 0.000 0.631 287 A CB -0.479 18.482 19.000 -0.066 0.000 0.814 287 A HN 0.203 nan 8.150 nan 0.000 0.446 288 M N -1.129 118.419 119.600 -0.087 0.000 2.200 288 M HA 0.042 4.522 4.480 0.000 0.000 0.265 288 M C 2.180 178.397 176.300 -0.137 0.000 1.066 288 M CA 0.999 56.234 55.300 -0.108 0.000 1.127 288 M CB -0.314 32.216 32.600 -0.117 0.000 1.379 288 M HN 0.434 nan 8.290 nan 0.000 0.420 289 L N 0.338 121.484 121.223 -0.128 0.000 2.187 289 L HA -0.257 4.083 4.340 0.000 0.000 0.213 289 L C 2.537 179.348 176.870 -0.098 0.000 1.100 289 L CA 1.332 56.092 54.840 -0.133 0.000 0.765 289 L CB -0.172 41.830 42.059 -0.095 0.000 0.904 289 L HN 0.334 nan 8.230 nan 0.000 0.437 290 Q N -0.019 119.735 119.800 -0.077 0.000 2.096 290 Q HA -0.196 4.144 4.340 0.000 0.000 0.197 290 Q C 1.716 177.683 176.000 -0.055 0.000 0.964 290 Q CA 1.727 57.497 55.803 -0.056 0.000 0.838 290 Q CB -0.122 28.589 28.738 -0.046 0.000 0.906 290 Q HN 0.437 nan 8.270 nan 0.000 0.444 291 D N -0.037 120.325 120.400 -0.065 0.000 2.182 291 D HA -0.163 4.477 4.640 0.000 0.000 0.201 291 D C 1.787 178.055 176.300 -0.053 0.000 0.986 291 D CA 1.282 55.249 54.000 -0.055 0.000 0.847 291 D CB 0.001 40.765 40.800 -0.060 0.000 0.942 291 D HN 0.398 nan 8.370 nan 0.000 0.467 292 I N 1.160 121.682 120.570 -0.080 0.000 2.286 292 I HA -0.200 3.971 4.170 0.000 0.000 0.245 292 I C 2.628 178.726 176.117 -0.033 0.000 1.104 292 I CA 0.706 61.965 61.300 -0.069 0.000 1.397 292 I CB -0.239 37.683 38.000 -0.130 0.000 1.072 292 I HN -0.095 nan 8.210 nan 0.000 0.417 293 A N 0.783 123.582 122.820 -0.035 0.000 1.877 293 A HA -0.211 4.109 4.320 0.000 0.000 0.216 293 A C 2.386 179.965 177.584 -0.008 0.000 1.186 293 A CA 2.537 54.564 52.037 -0.016 0.000 0.620 293 A CB -1.194 17.794 19.000 -0.020 0.000 0.822 293 A HN 0.373 nan 8.150 nan 0.000 0.443 294 T N 0.303 114.849 114.554 -0.014 0.000 2.759 294 T HA -0.122 4.228 4.350 0.000 0.000 0.269 294 T C 1.782 176.480 174.700 -0.003 0.000 1.042 294 T CA 1.324 63.419 62.100 -0.009 0.000 1.140 294 T CB -0.235 68.624 68.868 -0.014 0.000 0.864 294 T HN 0.286 nan 8.240 nan 0.000 0.455 295 L N 1.740 122.962 121.223 -0.003 0.000 2.095 295 L HA 0.006 4.347 4.340 0.000 0.000 0.204 295 L C 2.426 179.304 176.870 0.013 0.000 1.080 295 L CA 2.145 56.989 54.840 0.005 0.000 0.759 295 L CB -1.294 40.770 42.059 0.008 0.000 0.914 295 L HN 0.421 nan 8.230 nan 0.000 0.439 296 T N -3.758 110.805 114.554 0.016 0.000 3.107 296 T HA 0.213 4.563 4.350 0.000 0.000 0.249 296 T C 1.279 175.998 174.700 0.031 0.000 1.096 296 T CA 0.416 62.532 62.100 0.026 0.000 1.012 296 T CB -0.134 68.755 68.868 0.036 0.000 0.977 296 T HN 0.535 nan 8.240 nan 0.000 0.527 297 G N 0.573 109.387 108.800 0.022 0.000 2.221 297 G HA2 -0.001 3.959 3.960 0.000 0.000 0.265 297 G HA3 -0.001 3.959 3.960 0.000 0.000 0.265 297 G C 0.352 175.271 174.900 0.031 0.000 1.041 297 G CA -0.139 44.975 45.100 0.025 0.000 0.807 297 G HN 1.018 nan 8.290 nan 0.000 0.502 298 G N -1.695 107.121 108.800 0.026 0.000 2.642 298 G HA2 0.770 4.730 3.960 0.000 0.000 0.291 298 G HA3 0.770 4.730 3.960 0.000 0.000 0.291 298 G C -0.423 174.483 174.900 0.009 0.000 1.345 298 G CA 0.192 45.308 45.100 0.026 0.000 1.043 298 G HN 0.698 nan 8.290 nan 0.000 0.528 299 T N 0.221 114.778 114.554 0.004 0.000 2.881 299 T HA 0.381 4.732 4.350 0.000 0.000 0.291 299 T C -0.137 174.558 174.700 -0.009 0.000 0.990 299 T CA -0.281 61.816 62.100 -0.005 0.000 0.976 299 T CB 1.593 70.458 68.868 -0.006 0.000 0.970 299 T HN 0.363 nan 8.240 nan 0.000 0.438 300 V N 4.837 124.743 119.914 -0.013 0.000 2.540 300 V HA 0.157 4.277 4.120 0.000 0.000 0.297 300 V C 0.510 176.596 176.094 -0.014 0.000 1.024 300 V CA 0.061 62.351 62.300 -0.016 0.000 1.105 300 V CB -0.004 31.805 31.823 -0.023 0.000 0.938 300 V HN 0.781 nan 8.190 nan 0.000 0.482 301 I N 5.603 126.166 120.570 -0.012 0.000 2.316 301 I HA 0.217 4.387 4.170 0.000 0.000 0.286 301 I C 0.529 176.641 176.117 -0.008 0.000 1.107 301 I CA 0.130 61.424 61.300 -0.010 0.000 1.219 301 I CB 0.442 38.437 38.000 -0.009 0.000 1.455 301 I HN 0.727 nan 8.210 nan 0.000 0.498 302 S N 2.601 118.296 115.700 -0.009 0.000 2.565 302 S HA 0.372 4.842 4.470 0.000 0.000 0.290 302 S C 0.632 175.229 174.600 -0.006 0.000 1.150 302 S CA -0.818 57.377 58.200 -0.008 0.000 1.058 302 S CB 2.021 65.215 63.200 -0.011 0.000 1.032 302 S HN 0.529 nan 8.310 nan 0.000 0.510 303 E N 1.085 121.283 120.200 -0.003 0.000 2.347 303 E HA -0.096 4.255 4.350 0.000 0.000 0.196 303 E C 1.271 177.869 176.600 -0.003 0.000 1.008 303 E CA 0.607 57.006 56.400 -0.002 0.000 0.852 303 E CB -0.046 29.654 29.700 0.001 0.000 0.783 303 E HN 0.782 nan 8.360 nan 0.000 0.505 304 E N 0.552 120.750 120.200 -0.004 0.000 2.153 304 E HA -0.137 4.213 4.350 0.000 0.000 0.194 304 E C 1.354 177.951 176.600 -0.006 0.000 0.988 304 E CA 0.764 57.161 56.400 -0.005 0.000 0.811 304 E CB 0.045 29.741 29.700 -0.007 0.000 0.746 304 E HN 0.333 nan 8.360 nan 0.000 0.466 305 I N 0.048 120.614 120.570 -0.006 0.000 3.891 305 I HA 0.166 4.336 4.170 0.000 0.000 0.331 305 I C 0.751 176.865 176.117 -0.006 0.000 1.406 305 I CA -0.165 61.131 61.300 -0.007 0.000 1.139 305 I CB 0.263 38.259 38.000 -0.008 0.000 1.056 305 I HN 0.056 nan 8.210 nan 0.000 0.399 306 G N 2.187 110.984 108.800 -0.005 0.000 2.323 306 G HA2 -0.283 3.677 3.960 0.000 0.000 0.292 306 G HA3 -0.283 3.677 3.960 0.000 0.000 0.292 306 G C 0.029 174.926 174.900 -0.005 0.000 1.040 306 G CA 0.122 45.219 45.100 -0.004 0.000 0.942 306 G HN 0.371 nan 8.290 nan 0.000 0.506 307 M N -0.227 119.370 119.600 -0.005 0.000 2.363 307 M HA 0.502 4.983 4.480 0.000 0.000 0.343 307 M C 0.238 176.535 176.300 -0.005 0.000 1.165 307 M CA -0.333 54.963 55.300 -0.006 0.000 1.046 307 M CB 1.643 34.238 32.600 -0.008 0.000 1.648 307 M HN 0.238 nan 8.290 nan 0.000 0.452 308 E N 1.918 122.114 120.200 -0.006 0.000 2.212 308 E HA 0.324 4.674 4.350 0.000 0.000 0.268 308 E C 0.205 176.801 176.600 -0.008 0.000 0.902 308 E CA -0.522 55.875 56.400 -0.005 0.000 0.779 308 E CB 2.294 31.991 29.700 -0.005 0.000 1.172 308 E HN 0.668 nan 8.360 nan 0.000 0.409 309 L N 1.573 122.793 121.223 -0.006 0.000 2.201 309 L HA -0.161 4.179 4.340 0.000 0.000 0.212 309 L C 1.622 178.485 176.870 -0.011 0.000 1.105 309 L CA 1.036 55.871 54.840 -0.008 0.000 0.775 309 L CB -0.227 41.831 42.059 -0.002 0.000 0.913 309 L HN 0.532 nan 8.230 nan 0.000 0.440 310 E N 0.662 120.857 120.200 -0.009 0.000 2.106 310 E HA -0.140 4.210 4.350 0.000 0.000 0.192 310 E C 0.925 177.516 176.600 -0.015 0.000 0.984 310 E CA 1.047 57.441 56.400 -0.011 0.000 0.806 310 E CB -0.042 29.654 29.700 -0.007 0.000 0.750 310 E HN 0.306 nan 8.360 nan 0.000 0.458 311 K N 0.533 120.924 120.400 -0.015 0.000 3.165 311 K HA 0.435 4.755 4.320 0.000 0.000 0.259 311 K C -0.805 175.782 176.600 -0.022 0.000 1.282 311 K CA -0.205 56.071 56.287 -0.017 0.000 1.259 311 K CB 0.757 33.249 32.500 -0.013 0.000 1.546 311 K HN -0.027 nan 8.250 nan 0.000 0.384 312 A N 1.185 123.988 122.820 -0.029 0.000 2.353 312 A HA 0.408 4.728 4.320 0.000 0.000 0.299 312 A C 0.046 177.596 177.584 -0.056 0.000 1.089 312 A CA -0.692 51.322 52.037 -0.037 0.000 0.736 312 A CB 0.809 19.789 19.000 -0.033 0.000 1.195 312 A HN 0.300 nan 8.150 nan 0.000 0.447 313 T N -0.073 114.443 114.554 -0.064 0.000 2.923 313 T HA 0.524 4.874 4.350 0.000 0.000 0.281 313 T C 1.069 175.686 174.700 -0.137 0.000 0.995 313 T CA -0.750 61.297 62.100 -0.089 0.000 0.985 313 T CB 0.528 69.355 68.868 -0.068 0.000 1.114 313 T HN 0.384 nan 8.240 nan 0.000 0.548 314 L N -0.011 121.091 121.223 -0.202 0.000 2.551 314 L HA -0.025 4.316 4.340 0.000 0.000 0.230 314 L C 2.686 179.432 176.870 -0.207 0.000 1.163 314 L CA 1.274 55.902 54.840 -0.353 0.000 0.826 314 L CB -0.563 41.223 42.059 -0.454 0.000 0.943 314 L HN 0.859 nan 8.230 nan 0.000 0.452 315 E N 0.069 120.207 120.200 -0.104 0.000 2.230 315 E HA -0.156 4.194 4.350 0.000 0.000 0.192 315 E C 1.307 177.892 176.600 -0.024 0.000 0.987 315 E CA 0.569 56.945 56.400 -0.040 0.000 0.841 315 E CB 0.307 29.991 29.700 -0.027 0.000 0.783 315 E HN 0.469 nan 8.360 nan 0.000 0.481 316 D N 0.299 120.675 120.400 -0.041 0.000 2.162 316 D HA -0.055 4.585 4.640 0.000 0.000 0.203 316 D C 0.336 176.631 176.300 -0.007 0.000 0.967 316 D CA 0.302 54.288 54.000 -0.023 0.000 0.840 316 D CB 0.121 40.903 40.800 -0.030 0.000 0.972 316 D HN 0.129 nan 8.370 nan 0.000 0.482 317 L N 1.170 122.380 121.223 -0.022 0.000 2.485 317 L HA 0.194 4.534 4.340 0.000 0.000 0.275 317 L C 1.474 178.410 176.870 0.110 0.000 1.207 317 L CA 0.338 55.198 54.840 0.033 0.000 0.855 317 L CB 0.369 42.421 42.059 -0.011 0.000 1.114 317 L HN -0.141 nan 8.230 nan 0.000 0.485 318 G N 1.450 110.320 108.800 0.117 0.000 2.543 318 G HA2 0.538 4.498 3.960 0.000 0.000 0.290 318 G HA3 0.538 4.498 3.960 0.000 0.000 0.290 318 G C -0.991 174.003 174.900 0.156 0.000 1.310 318 G CA -0.231 44.934 45.100 0.109 0.000 1.025 318 G HN 0.589 nan 8.290 nan 0.000 0.502 319 Q N -2.016 117.836 119.800 0.088 0.000 2.479 319 Q HA 0.545 4.885 4.340 0.000 0.000 0.276 319 Q C -1.492 174.506 176.000 -0.003 0.000 0.989 319 Q CA -0.729 55.092 55.803 0.030 0.000 0.864 319 Q CB 2.014 30.759 28.738 0.012 0.000 1.444 319 Q HN 1.073 nan 8.270 nan 0.000 0.388 320 A N 1.939 124.737 122.820 -0.035 0.000 2.606 320 A HA 0.450 4.770 4.320 0.000 0.000 0.293 320 A C -0.587 176.967 177.584 -0.048 0.000 1.082 320 A CA -0.609 51.413 52.037 -0.025 0.000 0.685 320 A CB 1.621 20.620 19.000 -0.000 0.000 1.284 320 A HN 0.803 nan 8.150 nan 0.000 0.408 321 K N -0.453 119.926 120.400 -0.035 0.000 2.211 321 K HA -0.020 4.300 4.320 0.000 0.000 0.203 321 K C 0.704 177.282 176.600 -0.036 0.000 1.050 321 K CA 1.377 57.639 56.287 -0.040 0.000 0.945 321 K CB 0.119 32.603 32.500 -0.027 0.000 0.732 321 K HN 0.549 nan 8.250 nan 0.000 0.451 322 R N -0.185 120.300 120.500 -0.024 0.000 2.644 322 R HA 0.168 4.508 4.340 0.000 0.000 0.257 322 R C -2.072 174.224 176.300 -0.008 0.000 1.082 322 R CA -0.578 55.511 56.100 -0.018 0.000 0.927 322 R CB 1.636 31.928 30.300 -0.013 0.000 1.258 322 R HN -0.059 nan 8.270 nan 0.000 0.459 323 V N 0.420 120.330 119.914 -0.006 0.000 2.760 323 V HA 0.840 4.960 4.120 0.000 0.000 0.309 323 V C -1.231 174.859 176.094 -0.007 0.000 1.077 323 V CA -0.699 61.599 62.300 -0.003 0.000 0.910 323 V CB 2.039 33.866 31.823 0.007 0.000 1.008 323 V HN 0.436 nan 8.190 nan 0.000 0.424 324 V N 5.618 125.521 119.914 -0.019 0.000 2.656 324 V HA 0.666 4.786 4.120 0.000 0.000 0.307 324 V C -0.274 175.795 176.094 -0.041 0.000 1.051 324 V CA -0.431 61.860 62.300 -0.015 0.000 0.893 324 V CB 1.767 33.584 31.823 -0.011 0.000 0.999 324 V HN 1.067 nan 8.190 nan 0.000 0.426 325 I N 0.986 121.552 120.570 -0.006 0.000 2.499 325 I HA 0.679 4.850 4.170 0.000 0.000 0.288 325 I C -0.446 175.698 176.117 0.047 0.000 1.048 325 I CA -0.544 60.739 61.300 -0.029 0.000 1.062 325 I CB 2.042 40.033 38.000 -0.015 0.000 1.238 325 I HN 0.430 nan 8.210 nan 0.000 0.426 326 N N 4.705 123.364 118.700 -0.070 0.000 2.531 326 N HA 0.210 4.950 4.740 0.000 0.000 0.301 326 N C 0.682 175.927 175.510 -0.441 0.000 1.310 326 N CA -0.632 52.377 53.050 -0.070 0.000 0.949 326 N CB 0.652 39.092 38.487 -0.079 0.000 1.111 326 N HN 0.688 nan 8.380 nan 0.000 0.565 327 K N 0.160 120.316 120.400 -0.406 0.000 2.283 327 K HA -0.139 4.181 4.320 0.000 0.000 0.202 327 K C -0.597 175.676 176.600 -0.546 0.000 1.048 327 K CA 1.632 57.508 56.287 -0.684 0.000 0.948 327 K CB -0.015 32.373 32.500 -0.187 0.000 0.742 327 K HN 0.606 nan 8.250 nan 0.000 0.458 328 D N -1.209 118.988 120.400 -0.338 0.000 3.279 328 D HA 0.114 4.754 4.640 0.000 0.000 0.336 328 D C -1.110 175.074 176.300 -0.194 0.000 1.512 328 D CA -0.506 53.355 54.000 -0.232 0.000 0.754 328 D CB 0.712 41.427 40.800 -0.142 0.000 1.278 328 D HN -0.156 nan 8.370 nan 0.000 0.553 329 T N -0.198 114.212 114.554 -0.240 0.000 3.435 329 T HA 0.484 4.834 4.350 0.000 0.000 0.344 329 T C -1.153 173.349 174.700 -0.331 0.000 1.211 329 T CA -0.452 61.496 62.100 -0.255 0.000 1.104 329 T CB 1.996 70.763 68.868 -0.167 0.000 1.196 329 T HN -0.053 nan 8.240 nan 0.000 0.471 330 T N 2.413 116.622 114.554 -0.574 0.000 2.792 330 T HA 0.659 5.009 4.350 0.000 0.000 0.280 330 T C -0.412 173.974 174.700 -0.524 0.000 0.990 330 T CA -0.486 61.233 62.100 -0.633 0.000 0.960 330 T CB 1.587 69.824 68.868 -1.052 0.000 0.939 330 T HN 0.573 nan 8.240 nan 0.000 0.439 331 T N 3.991 118.406 114.554 -0.231 0.000 2.847 331 T HA 0.589 4.939 4.350 0.000 0.000 0.291 331 T C -0.556 174.132 174.700 -0.021 0.000 0.998 331 T CA -0.646 61.395 62.100 -0.098 0.000 0.967 331 T CB 0.062 68.889 68.868 -0.068 0.000 0.954 331 T HN 0.477 nan 8.240 nan 0.000 0.441 332 I N 6.702 127.299 120.570 0.045 0.000 2.297 332 I HA 0.396 4.566 4.170 0.000 0.000 0.291 332 I C -0.034 176.105 176.117 0.035 0.000 1.033 332 I CA -0.643 60.691 61.300 0.058 0.000 1.253 332 I CB 0.998 39.062 38.000 0.107 0.000 1.396 332 I HN 0.534 nan 8.210 nan 0.000 0.476 333 I N 5.846 126.426 120.570 0.017 0.000 2.315 333 I HA 0.194 4.364 4.170 0.000 0.000 0.291 333 I C -0.207 175.913 176.117 0.006 0.000 1.006 333 I CA -0.390 60.916 61.300 0.009 0.000 1.265 333 I CB 0.936 38.937 38.000 0.002 0.000 1.387 333 I HN 0.609 nan 8.210 nan 0.000 0.475 334 D N 4.842 125.246 120.400 0.007 0.000 3.908 334 D HA -0.112 4.528 4.640 0.000 0.000 0.237 334 D C 0.043 176.345 176.300 0.003 0.000 1.091 334 D CA 0.963 54.965 54.000 0.003 0.000 1.147 334 D CB -0.074 40.725 40.800 -0.003 0.000 0.857 334 D HN 0.820 nan 8.370 nan 0.000 0.410 335 G N 1.283 110.089 108.800 0.009 0.000 2.451 335 G HA2 0.446 4.406 3.960 0.000 0.000 0.303 335 G HA3 0.446 4.406 3.960 0.000 0.000 0.303 335 G C 1.314 176.218 174.900 0.007 0.000 1.166 335 G CA -0.393 44.713 45.100 0.010 0.000 0.884 335 G HN 0.401 nan 8.290 nan 0.000 0.514 336 V N 1.661 121.580 119.914 0.009 0.000 2.667 336 V HA 0.011 4.131 4.120 0.000 0.000 0.252 336 V C 2.256 178.357 176.094 0.013 0.000 1.065 336 V CA 1.135 63.442 62.300 0.011 0.000 1.083 336 V CB -1.232 30.602 31.823 0.019 0.000 0.692 336 V HN 0.879 nan 8.190 nan 0.000 0.468 337 G N 1.029 109.837 108.800 0.014 0.000 2.341 337 G HA2 -0.076 3.885 3.960 0.000 0.000 0.231 337 G HA3 -0.076 3.885 3.960 0.000 0.000 0.231 337 G C -0.114 174.790 174.900 0.008 0.000 1.206 337 G CA -0.078 45.029 45.100 0.011 0.000 0.865 337 G HN 0.572 nan 8.290 nan 0.000 0.515 338 E N 1.636 121.840 120.200 0.007 0.000 2.259 338 E HA 0.087 4.437 4.350 0.000 0.000 0.281 338 E C 0.904 177.506 176.600 0.003 0.000 1.027 338 E CA -0.315 56.088 56.400 0.005 0.000 0.838 338 E CB 1.514 31.216 29.700 0.005 0.000 1.066 338 E HN 0.687 nan 8.360 nan 0.000 0.401 339 E N 1.889 122.090 120.200 0.002 0.000 2.284 339 E HA -0.301 4.049 4.350 0.000 0.000 0.200 339 E C 1.681 178.281 176.600 -0.000 0.000 1.008 339 E CA 1.149 57.549 56.400 0.001 0.000 0.829 339 E CB -0.085 29.616 29.700 0.001 0.000 0.744 339 E HN 0.587 nan 8.360 nan 0.000 0.491 340 A N 1.644 124.464 122.820 0.000 0.000 1.841 340 A HA -0.077 4.243 4.320 0.000 0.000 0.214 340 A C 2.444 180.026 177.584 -0.002 0.000 1.195 340 A CA 1.660 53.696 52.037 -0.001 0.000 0.611 340 A CB -0.741 18.259 19.000 -0.000 0.000 0.835 340 A HN 0.303 nan 8.150 nan 0.000 0.443 341 A N -0.086 122.734 122.820 -0.001 0.000 1.877 341 A HA -0.082 4.239 4.320 0.000 0.000 0.216 341 A C 2.159 179.740 177.584 -0.004 0.000 1.186 341 A CA 1.574 53.610 52.037 -0.003 0.000 0.620 341 A CB -0.702 18.297 19.000 -0.002 0.000 0.822 341 A HN 0.503 nan 8.150 nan 0.000 0.443 342 I N -0.904 119.665 120.570 -0.003 0.000 2.099 342 I HA -0.303 3.867 4.170 0.000 0.000 0.239 342 I C 2.786 178.899 176.117 -0.005 0.000 1.066 342 I CA 1.973 63.270 61.300 -0.004 0.000 1.324 342 I CB -0.438 37.561 38.000 -0.001 0.000 1.037 342 I HN 0.378 nan 8.210 nan 0.000 0.401 343 Q N 1.353 121.151 119.800 -0.004 0.000 2.181 343 Q HA -0.135 4.205 4.340 0.000 0.000 0.205 343 Q C 1.981 177.978 176.000 -0.006 0.000 0.980 343 Q CA 1.995 57.795 55.803 -0.005 0.000 0.862 343 Q CB -0.665 28.071 28.738 -0.003 0.000 0.905 343 Q HN 0.516 nan 8.270 nan 0.000 0.429 344 G N -0.185 108.612 108.800 -0.006 0.000 2.394 344 G HA2 -0.283 3.677 3.960 0.000 0.000 0.215 344 G HA3 -0.283 3.677 3.960 0.000 0.000 0.215 344 G C 1.549 176.443 174.900 -0.010 0.000 1.165 344 G CA 0.700 45.795 45.100 -0.007 0.000 0.784 344 G HN 0.354 nan 8.290 nan 0.000 0.535 345 R N 0.402 120.895 120.500 -0.011 0.000 2.105 345 R HA -0.040 4.301 4.340 0.000 0.000 0.239 345 R C 2.534 178.824 176.300 -0.015 0.000 1.135 345 R CA 1.564 57.655 56.100 -0.014 0.000 0.967 345 R CB -0.878 29.413 30.300 -0.015 0.000 0.861 345 R HN 0.224 nan 8.270 nan 0.000 0.442 346 V N 0.753 120.659 119.914 -0.013 0.000 2.295 346 V HA -0.237 3.883 4.120 0.000 0.000 0.246 346 V C 2.396 178.482 176.094 -0.013 0.000 1.049 346 V CA 1.990 64.282 62.300 -0.013 0.000 1.024 346 V CB -1.097 30.720 31.823 -0.010 0.000 0.648 346 V HN 0.555 nan 8.190 nan 0.000 0.447 347 A N -0.671 122.143 122.820 -0.011 0.000 1.883 347 A HA -0.319 4.001 4.320 0.000 0.000 0.217 347 A C 2.174 179.751 177.584 -0.013 0.000 1.186 347 A CA 2.206 54.237 52.037 -0.011 0.000 0.624 347 A CB -0.550 18.445 19.000 -0.009 0.000 0.822 347 A HN 0.653 nan 8.150 nan 0.000 0.444 348 Q N -0.432 119.360 119.800 -0.014 0.000 1.985 348 Q HA -0.189 4.151 4.340 0.000 0.000 0.207 348 Q C 2.078 178.067 176.000 -0.019 0.000 0.996 348 Q CA 1.898 57.692 55.803 -0.016 0.000 0.851 348 Q CB -0.464 28.263 28.738 -0.017 0.000 0.921 348 Q HN 0.748 nan 8.270 nan 0.000 0.418 349 I N 0.302 120.859 120.570 -0.021 0.000 2.423 349 I HA -0.271 3.899 4.170 0.000 0.000 0.254 349 I C 2.522 178.625 176.117 -0.023 0.000 1.151 349 I CA 0.979 62.263 61.300 -0.026 0.000 1.421 349 I CB -0.300 37.683 38.000 -0.029 0.000 1.079 349 I HN 0.158 nan 8.210 nan 0.000 0.431 350 R N 0.818 121.307 120.500 -0.019 0.000 2.115 350 R HA -0.144 4.197 4.340 0.000 0.000 0.230 350 R C 2.254 178.545 176.300 -0.015 0.000 1.111 350 R CA 1.226 57.316 56.100 -0.016 0.000 0.976 350 R CB 0.014 30.307 30.300 -0.013 0.000 0.870 350 R HN 0.425 nan 8.270 nan 0.000 0.445 351 Q N -0.694 119.097 119.800 -0.015 0.000 2.212 351 Q HA -0.086 4.254 4.340 0.000 0.000 0.199 351 Q C 1.946 177.937 176.000 -0.015 0.000 0.950 351 Q CA 0.692 56.487 55.803 -0.013 0.000 0.863 351 Q CB 0.255 28.986 28.738 -0.012 0.000 0.944 351 Q HN 0.388 nan 8.270 nan 0.000 0.465 352 Q N 0.609 120.398 119.800 -0.019 0.000 2.112 352 Q HA -0.188 4.153 4.340 0.000 0.000 0.206 352 Q C 2.082 178.069 176.000 -0.022 0.000 0.987 352 Q CA 1.252 57.042 55.803 -0.022 0.000 0.858 352 Q CB -0.298 28.423 28.738 -0.029 0.000 0.905 352 Q HN 0.491 nan 8.270 nan 0.000 0.420 353 I N 1.060 121.617 120.570 -0.022 0.000 2.361 353 I HA -0.224 3.947 4.170 0.000 0.000 0.251 353 I C 2.138 178.247 176.117 -0.014 0.000 1.133 353 I CA 0.841 62.128 61.300 -0.021 0.000 1.413 353 I CB -0.267 37.720 38.000 -0.021 0.000 1.073 353 I HN 0.138 nan 8.210 nan 0.000 0.424 354 E N 1.256 121.449 120.200 -0.012 0.000 2.047 354 E HA -0.187 4.164 4.350 0.000 0.000 0.191 354 E C 1.739 178.335 176.600 -0.007 0.000 0.987 354 E CA 1.182 57.577 56.400 -0.009 0.000 0.799 354 E CB -0.312 29.383 29.700 -0.008 0.000 0.752 354 E HN 0.603 nan 8.360 nan 0.000 0.449 355 E N 1.014 121.209 120.200 -0.009 0.000 2.511 355 E HA 0.147 4.497 4.350 0.000 0.000 0.196 355 E C 0.282 176.879 176.600 -0.006 0.000 1.066 355 E CA -0.044 56.352 56.400 -0.007 0.000 0.871 355 E CB 0.157 29.852 29.700 -0.008 0.000 0.863 355 E HN 0.068 nan 8.360 nan 0.000 0.520 356 A N 1.696 124.511 122.820 -0.007 0.000 2.522 356 A HA 0.059 4.379 4.320 0.000 0.000 0.256 356 A C 1.253 178.839 177.584 0.003 0.000 1.086 356 A CA 0.220 52.254 52.037 -0.005 0.000 0.763 356 A CB -0.047 18.947 19.000 -0.010 0.000 1.024 356 A HN 0.234 nan 8.150 nan 0.000 0.502 357 T N -0.637 113.922 114.554 0.008 0.000 3.069 357 T HA 0.353 4.703 4.350 0.000 0.000 0.252 357 T C 0.519 175.232 174.700 0.022 0.000 1.053 357 T CA 0.480 62.588 62.100 0.012 0.000 0.964 357 T CB -0.077 68.797 68.868 0.011 0.000 1.005 357 T HN 0.757 nan 8.240 nan 0.000 0.532 358 S N -0.145 115.573 115.700 0.031 0.000 2.547 358 S HA 0.357 4.828 4.470 0.000 0.000 0.281 358 S C 0.079 174.714 174.600 0.058 0.000 1.118 358 S CA -0.650 57.581 58.200 0.053 0.000 0.947 358 S CB 1.580 64.828 63.200 0.080 0.000 1.053 358 S HN 0.108 nan 8.310 nan 0.000 0.482 359 D N 2.227 122.668 120.400 0.068 0.000 2.123 359 D HA -0.133 4.507 4.640 0.000 0.000 0.196 359 D C 1.323 177.676 176.300 0.087 0.000 0.992 359 D CA 1.518 55.557 54.000 0.064 0.000 0.833 359 D CB -0.234 40.605 40.800 0.066 0.000 0.954 359 D HN 0.720 nan 8.370 nan 0.000 0.455 360 Y N 2.216 122.517 120.300 0.002 0.000 2.081 360 Y HA -0.247 4.304 4.550 0.001 0.000 0.280 360 Y C 1.634 177.532 175.900 -0.002 0.000 1.163 360 Y CA 2.002 60.104 58.100 0.004 0.000 1.135 360 Y CB -0.456 38.008 38.460 0.006 0.000 0.970 360 Y HN -0.112 nan 8.280 nan 0.000 0.498 361 D N -0.736 119.649 120.400 -0.025 0.000 2.178 361 D HA -0.145 4.495 4.640 0.000 0.000 0.201 361 D C 2.253 178.482 176.300 -0.118 0.000 0.980 361 D CA 1.363 55.295 54.000 -0.113 0.000 0.842 361 D CB -0.250 40.543 40.800 -0.012 0.000 0.948 361 D HN 0.294 nan 8.370 nan 0.000 0.472 362 R N 0.573 121.034 120.500 -0.064 0.000 2.066 362 R HA -0.121 4.219 4.340 0.000 0.000 0.232 362 R C 1.768 178.024 176.300 -0.074 0.000 1.131 362 R CA 1.071 57.140 56.100 -0.051 0.000 0.955 362 R CB 0.128 30.417 30.300 -0.018 0.000 0.851 362 R HN 0.091 nan 8.270 nan 0.000 0.432 363 E N 0.901 121.047 120.200 -0.090 0.000 2.038 363 E HA -0.201 4.149 4.350 0.000 0.000 0.195 363 E C 1.890 178.409 176.600 -0.136 0.000 1.000 363 E CA 1.073 57.417 56.400 -0.093 0.000 0.803 363 E CB -0.185 29.468 29.700 -0.078 0.000 0.750 363 E HN 0.203 nan 8.360 nan 0.000 0.448 364 K N 0.804 121.057 120.400 -0.246 0.000 2.103 364 K HA -0.086 4.234 4.320 0.000 0.000 0.207 364 K C 2.414 178.928 176.600 -0.143 0.000 1.048 364 K CA 0.718 56.862 56.287 -0.239 0.000 0.930 364 K CB -0.564 31.708 32.500 -0.379 0.000 0.716 364 K HN 0.203 nan 8.250 nan 0.000 0.444 365 L N 0.871 122.021 121.223 -0.122 0.000 2.072 365 L HA -0.174 4.167 4.340 0.000 0.000 0.205 365 L C 2.552 179.387 176.870 -0.059 0.000 1.079 365 L CA 1.133 55.924 54.840 -0.081 0.000 0.752 365 L CB -0.423 41.595 42.059 -0.067 0.000 0.906 365 L HN 0.222 nan 8.230 nan 0.000 0.436 366 Q N -0.097 119.670 119.800 -0.055 0.000 2.170 366 Q HA -0.232 4.108 4.340 0.000 0.000 0.203 366 Q C 2.006 177.986 176.000 -0.034 0.000 0.976 366 Q CA 1.367 57.147 55.803 -0.038 0.000 0.858 366 Q CB -0.108 28.611 28.738 -0.032 0.000 0.907 366 Q HN 0.556 nan 8.270 nan 0.000 0.433 367 E N 0.512 120.687 120.200 -0.043 0.000 2.077 367 E HA -0.150 4.200 4.350 0.000 0.000 0.193 367 E C 2.072 178.658 176.600 -0.024 0.000 0.989 367 E CA 0.664 57.046 56.400 -0.030 0.000 0.800 367 E CB 0.044 29.722 29.700 -0.037 0.000 0.746 367 E HN 0.273 nan 8.360 nan 0.000 0.452 368 R N 0.476 120.955 120.500 -0.035 0.000 2.066 368 R HA -0.111 4.229 4.340 0.000 0.000 0.232 368 R C 2.734 179.021 176.300 -0.022 0.000 1.131 368 R CA 1.527 57.608 56.100 -0.031 0.000 0.955 368 R CB -0.626 29.648 30.300 -0.044 0.000 0.851 368 R HN 0.196 nan 8.270 nan 0.000 0.432 369 V N -1.131 118.768 119.914 -0.024 0.000 2.343 369 V HA -0.148 3.972 4.120 0.000 0.000 0.247 369 V C 2.356 178.444 176.094 -0.011 0.000 1.051 369 V CA 1.835 64.125 62.300 -0.018 0.000 1.036 369 V CB -1.104 30.708 31.823 -0.018 0.000 0.654 369 V HN 0.250 nan 8.190 nan 0.000 0.451 370 A N 0.387 123.201 122.820 -0.010 0.000 1.902 370 A HA -0.186 4.134 4.320 0.000 0.000 0.217 370 A C 2.368 179.953 177.584 0.002 0.000 1.181 370 A CA 2.225 54.260 52.037 -0.004 0.000 0.623 370 A CB -0.593 18.404 19.000 -0.005 0.000 0.818 370 A HN 0.617 nan 8.150 nan 0.000 0.443 371 K N -1.250 119.153 120.400 0.004 0.000 2.057 371 K HA -0.035 4.285 4.320 0.000 0.000 0.206 371 K C 1.819 178.427 176.600 0.014 0.000 1.050 371 K CA 1.258 57.554 56.287 0.016 0.000 0.935 371 K CB -0.234 32.281 32.500 0.025 0.000 0.715 371 K HN 0.361 nan 8.250 nan 0.000 0.439 372 L N -0.018 121.207 121.223 0.004 0.000 2.240 372 L HA 0.036 4.376 4.340 0.000 0.000 0.211 372 L C 1.717 178.588 176.870 0.001 0.000 1.106 372 L CA 1.245 56.085 54.840 0.001 0.000 0.793 372 L CB -0.023 42.032 42.059 -0.008 0.000 0.927 372 L HN 0.056 nan 8.230 nan 0.000 0.446 373 A N -1.855 120.965 122.820 -0.000 0.000 2.252 373 A HA 0.374 4.695 4.320 0.000 0.000 0.213 373 A C 2.077 179.661 177.584 0.001 0.000 1.188 373 A CA 0.486 52.522 52.037 -0.001 0.000 0.863 373 A CB -0.565 18.433 19.000 -0.004 0.000 0.893 373 A HN 0.388 nan 8.150 nan 0.000 0.495 374 G N -0.332 108.470 108.800 0.003 0.000 2.408 374 G HA2 0.381 4.341 3.960 0.000 0.000 0.215 374 G HA3 0.381 4.341 3.960 0.000 0.000 0.215 374 G C 1.157 176.060 174.900 0.005 0.000 1.156 374 G CA 0.721 45.823 45.100 0.004 0.000 0.793 374 G HN 1.615 nan 8.290 nan 0.000 0.535 375 G N -1.530 107.275 108.800 0.008 0.000 2.584 375 G HA2 0.011 3.971 3.960 0.000 0.000 0.229 375 G HA3 0.011 3.971 3.960 0.000 0.000 0.229 375 G C -0.678 174.228 174.900 0.010 0.000 1.320 375 G CA -0.161 44.944 45.100 0.009 0.000 0.891 375 G HN 1.125 nan 8.290 nan 0.000 0.573 376 V N 0.434 120.353 119.914 0.007 0.000 2.577 376 V HA 0.666 4.786 4.120 0.000 0.000 0.294 376 V C 0.587 176.682 176.094 0.003 0.000 1.052 376 V CA -0.030 62.274 62.300 0.005 0.000 0.891 376 V CB 1.126 32.953 31.823 0.007 0.000 1.017 376 V HN 2.180 nan 8.190 nan 0.000 0.436 377 A N 4.887 127.707 122.820 0.001 0.000 2.409 377 A HA 0.688 5.009 4.320 0.000 0.000 0.267 377 A C -0.314 177.270 177.584 -0.000 0.000 1.127 377 A CA -0.111 51.926 52.037 0.000 0.000 0.795 377 A CB 0.554 19.553 19.000 -0.001 0.000 1.061 377 A HN 0.768 nan 8.150 nan 0.000 0.502 378 V N 4.748 124.662 119.914 0.000 0.000 2.448 378 V HA 0.333 4.454 4.120 0.000 0.000 0.295 378 V C -0.123 175.971 176.094 0.000 0.000 1.025 378 V CA -0.219 62.081 62.300 0.000 0.000 0.859 378 V CB 1.417 33.240 31.823 -0.001 0.000 0.988 378 V HN 0.740 nan 8.190 nan 0.000 0.431 379 I N 5.111 125.681 120.570 0.001 0.000 2.330 379 I HA 0.403 4.573 4.170 0.000 0.000 0.289 379 I C 0.049 176.167 176.117 0.002 0.000 1.001 379 I CA -0.500 60.801 61.300 0.002 0.000 1.193 379 I CB 1.228 39.229 38.000 0.003 0.000 1.345 379 I HN 0.494 nan 8.210 nan 0.000 0.461 380 K N 6.058 126.459 120.400 0.001 0.000 2.292 380 K HA 0.416 4.736 4.320 0.000 0.000 0.270 380 K C -0.628 175.973 176.600 0.001 0.000 1.062 380 K CA -0.632 55.656 56.287 0.000 0.000 0.916 380 K CB 1.739 34.239 32.500 -0.001 0.000 1.166 380 K HN 0.323 nan 8.250 nan 0.000 0.458 381 V N 2.869 122.784 119.914 0.001 0.000 2.763 381 V HA -0.009 4.111 4.120 0.000 0.000 0.306 381 V C 1.506 177.601 176.094 0.000 0.000 1.059 381 V CA 0.008 62.309 62.300 0.001 0.000 1.138 381 V CB 0.666 32.490 31.823 0.002 0.000 0.940 381 V HN 0.957 nan 8.190 nan 0.000 0.489 382 G N 2.459 111.259 108.800 0.000 0.000 2.413 382 G HA2 0.426 4.386 3.960 0.000 0.000 0.300 382 G HA3 0.426 4.386 3.960 0.000 0.000 0.300 382 G C 0.291 175.190 174.900 -0.000 0.000 1.370 382 G CA 0.545 45.644 45.100 -0.000 0.000 1.110 382 G HN 1.282 nan 8.290 nan 0.000 0.596 383 A N -3.065 119.755 122.820 -0.001 0.000 3.117 383 A HA 0.836 5.156 4.320 0.000 0.000 0.158 383 A C 0.515 178.099 177.584 -0.001 0.000 1.138 383 A CA 1.014 53.050 52.037 -0.001 0.000 2.059 383 A CB -0.457 18.542 19.000 -0.001 0.000 2.607 383 A HN 2.599 nan 8.150 nan 0.000 1.059 384 A N -0.538 122.281 122.820 -0.001 0.000 2.773 384 A HA 0.539 4.859 4.320 0.000 0.000 0.277 384 A C 1.012 178.595 177.584 -0.001 0.000 1.374 384 A CA 1.271 53.307 52.037 -0.001 0.000 0.725 384 A CB -2.622 16.377 19.000 -0.001 0.000 1.108 384 A HN 3.489 nan 8.150 nan 0.000 0.392 385 T N -2.550 112.003 114.554 -0.001 0.000 0.546 385 T HA -0.058 4.292 4.350 0.000 0.000 0.773 385 T C 0.278 174.977 174.700 -0.001 0.000 0.992 385 T CA 1.325 63.424 62.100 -0.001 0.000 4.074 385 T CB -1.138 67.729 68.868 -0.001 0.000 2.301 385 T HN 1.908 nan 8.240 nan 0.000 0.398 386 E N 1.263 121.463 120.200 -0.001 0.000 2.171 386 E HA -0.148 4.202 4.350 0.000 0.000 0.197 386 E C 1.970 178.570 176.600 -0.001 0.000 0.997 386 E CA 2.155 58.554 56.400 -0.001 0.000 0.810 386 E CB -0.114 29.585 29.700 -0.001 0.000 0.738 386 E HN 0.661 nan 8.360 nan 0.000 0.467 387 V N 1.299 121.213 119.914 -0.001 0.000 2.244 387 V HA -0.252 3.869 4.120 0.000 0.000 0.244 387 V C 2.145 178.238 176.094 -0.002 0.000 1.042 387 V CA 2.255 64.554 62.300 -0.001 0.000 1.006 387 V CB -0.662 31.160 31.823 -0.002 0.000 0.641 387 V HN 0.288 nan 8.190 nan 0.000 0.446 388 E N -0.280 119.919 120.200 -0.002 0.000 2.160 388 E HA -0.252 4.098 4.350 0.000 0.000 0.195 388 E C 2.171 178.770 176.600 -0.001 0.000 0.991 388 E CA 1.415 57.814 56.400 -0.002 0.000 0.810 388 E CB -0.253 29.445 29.700 -0.002 0.000 0.742 388 E HN 0.437 nan 8.360 nan 0.000 0.466 389 M N 1.156 120.755 119.600 -0.001 0.000 2.086 389 M HA -0.152 4.328 4.480 0.000 0.000 0.261 389 M C 1.663 177.963 176.300 -0.001 0.000 1.067 389 M CA 1.540 56.840 55.300 -0.001 0.000 1.116 389 M CB -0.149 32.450 32.600 -0.001 0.000 1.348 389 M HN -0.131 nan 8.290 nan 0.000 0.407 390 K N 0.364 120.764 120.400 -0.001 0.000 2.209 390 K HA -0.167 4.153 4.320 0.000 0.000 0.204 390 K C 1.854 178.453 176.600 -0.001 0.000 1.048 390 K CA 1.280 57.566 56.287 -0.001 0.000 0.940 390 K CB -0.503 31.996 32.500 -0.001 0.000 0.729 390 K HN 0.609 nan 8.250 nan 0.000 0.451 391 E N 1.341 121.540 120.200 -0.002 0.000 2.033 391 E HA -0.150 4.200 4.350 0.000 0.000 0.189 391 E C 2.047 178.646 176.600 -0.002 0.000 0.979 391 E CA 0.836 57.235 56.400 -0.002 0.000 0.802 391 E CB 0.076 29.774 29.700 -0.003 0.000 0.763 391 E HN 0.132 nan 8.360 nan 0.000 0.449 392 K N 1.074 121.474 120.400 -0.001 0.000 2.152 392 K HA -0.223 4.097 4.320 0.000 0.000 0.206 392 K C 2.248 178.848 176.600 0.001 0.000 1.048 392 K CA 1.551 57.838 56.287 -0.000 0.000 0.933 392 K CB -0.063 32.437 32.500 -0.000 0.000 0.721 392 K HN -0.036 nan 8.250 nan 0.000 0.447 393 K N 0.100 120.500 120.400 0.001 0.000 2.057 393 K HA -0.155 4.165 4.320 0.000 0.000 0.207 393 K C 1.953 178.555 176.600 0.004 0.000 1.049 393 K CA 1.300 57.588 56.287 0.003 0.000 0.931 393 K CB -0.191 32.310 32.500 0.002 0.000 0.714 393 K HN 0.228 nan 8.250 nan 0.000 0.440 394 A N 1.485 124.305 122.820 0.001 0.000 1.877 394 A HA -0.171 4.149 4.320 0.000 0.000 0.216 394 A C 2.106 179.690 177.584 -0.000 0.000 1.186 394 A CA 1.512 53.548 52.037 -0.001 0.000 0.620 394 A CB -0.517 18.480 19.000 -0.005 0.000 0.822 394 A HN 0.329 nan 8.150 nan 0.000 0.443 395 R N -0.702 119.798 120.500 -0.000 0.000 2.083 395 R HA -0.113 4.228 4.340 0.000 0.000 0.237 395 R C 2.063 178.368 176.300 0.008 0.000 1.137 395 R CA 1.579 57.680 56.100 0.001 0.000 0.951 395 R CB -0.660 29.640 30.300 0.000 0.000 0.851 395 R HN 0.408 nan 8.270 nan 0.000 0.434 396 V N 1.286 121.205 119.914 0.009 0.000 2.343 396 V HA -0.244 3.876 4.120 0.000 0.000 0.247 396 V C 2.041 178.148 176.094 0.022 0.000 1.051 396 V CA 1.836 64.143 62.300 0.013 0.000 1.036 396 V CB -0.469 31.360 31.823 0.010 0.000 0.654 396 V HN 0.365 nan 8.190 nan 0.000 0.451 397 E N -0.093 120.120 120.200 0.021 0.000 2.058 397 E HA -0.241 4.109 4.350 0.000 0.000 0.194 397 E C 2.032 178.665 176.600 0.055 0.000 0.997 397 E CA 1.604 58.025 56.400 0.034 0.000 0.801 397 E CB -0.187 29.527 29.700 0.023 0.000 0.746 397 E HN 0.624 nan 8.360 nan 0.000 0.450 398 D N 0.209 120.627 120.400 0.030 0.000 2.097 398 D HA -0.108 4.532 4.640 0.000 0.000 0.197 398 D C 1.946 178.283 176.300 0.061 0.000 0.984 398 D CA 1.198 55.215 54.000 0.028 0.000 0.826 398 D CB -0.219 40.577 40.800 -0.008 0.000 0.973 398 D HN 0.140 nan 8.370 nan 0.000 0.460 399 A N 1.065 123.909 122.820 0.040 0.000 1.940 399 A HA -0.164 4.156 4.320 0.000 0.000 0.219 399 A C 2.176 179.789 177.584 0.048 0.000 1.176 399 A CA 1.029 53.089 52.037 0.037 0.000 0.631 399 A CB -0.672 18.341 19.000 0.021 0.000 0.814 399 A HN 0.223 nan 8.150 nan 0.000 0.446 400 L N -0.825 120.429 121.223 0.052 0.000 2.017 400 L HA -0.180 4.160 4.340 0.000 0.000 0.208 400 L C 2.409 179.312 176.870 0.055 0.000 1.073 400 L CA 2.671 57.536 54.840 0.042 0.000 0.745 400 L CB -0.877 41.204 42.059 0.035 0.000 0.894 400 L HN 0.617 nan 8.230 nan 0.000 0.432 401 H N -0.214 118.854 119.070 -0.003 0.000 2.352 401 H HA -0.145 4.411 4.556 0.000 0.000 0.299 401 H C 1.921 177.249 175.328 -0.000 0.000 1.097 401 H CA 1.811 57.857 56.048 -0.002 0.000 1.311 401 H CB 0.073 29.833 29.762 -0.004 0.000 1.377 401 H HN 0.482 nan 8.280 nan 0.000 0.504 402 A N -0.084 122.856 122.820 0.200 0.000 1.873 402 A HA -0.140 4.180 4.320 0.000 0.000 0.215 402 A C 2.697 180.312 177.584 0.051 0.000 1.186 402 A CA 2.129 54.244 52.037 0.130 0.000 0.616 402 A CB -1.050 18.001 19.000 0.085 0.000 0.823 402 A HN 0.524 nan 8.150 nan 0.000 0.442 403 T N -0.456 114.117 114.554 0.032 0.000 2.759 403 T HA -0.151 4.200 4.350 0.000 0.000 0.269 403 T C 2.143 176.836 174.700 -0.012 0.000 1.042 403 T CA 1.378 63.483 62.100 0.010 0.000 1.140 403 T CB -0.259 68.614 68.868 0.008 0.000 0.864 403 T HN 0.309 nan 8.240 nan 0.000 0.455 404 R N 1.549 122.026 120.500 -0.037 0.000 2.073 404 R HA 0.067 4.408 4.340 0.000 0.000 0.234 404 R C 2.594 178.855 176.300 -0.065 0.000 1.134 404 R CA 1.892 57.951 56.100 -0.069 0.000 0.952 404 R CB -1.150 29.071 30.300 -0.133 0.000 0.850 404 R HN 0.423 nan 8.270 nan 0.000 0.433 405 A N 0.449 123.227 122.820 -0.070 0.000 1.902 405 A HA -0.078 4.242 4.320 0.000 0.000 0.217 405 A C 2.376 179.955 177.584 -0.008 0.000 1.181 405 A CA 1.983 53.999 52.037 -0.036 0.000 0.623 405 A CB -0.755 18.246 19.000 0.002 0.000 0.818 405 A HN 0.440 nan 8.150 nan 0.000 0.443 406 A N -0.632 122.189 122.820 0.001 0.000 1.933 406 A HA -0.012 4.309 4.320 0.000 0.000 0.218 406 A C 2.214 179.798 177.584 -0.000 0.000 1.175 406 A CA 1.782 53.822 52.037 0.006 0.000 0.628 406 A CB -0.870 18.135 19.000 0.009 0.000 0.814 406 A HN 0.389 nan 8.150 nan 0.000 0.444 407 V N 0.013 119.923 119.914 -0.007 0.000 2.427 407 V HA -0.257 3.863 4.120 0.000 0.000 0.248 407 V C 2.397 178.486 176.094 -0.007 0.000 1.051 407 V CA 2.273 64.569 62.300 -0.007 0.000 1.048 407 V CB -0.755 31.060 31.823 -0.012 0.000 0.666 407 V HN 0.648 nan 8.190 nan 0.000 0.456 408 E N -0.244 119.949 120.200 -0.011 0.000 2.072 408 E HA -0.179 4.171 4.350 0.000 0.000 0.191 408 E C 1.601 178.200 176.600 -0.002 0.000 0.985 408 E CA 1.407 57.802 56.400 -0.009 0.000 0.801 408 E CB 0.026 29.718 29.700 -0.014 0.000 0.750 408 E HN 0.666 nan 8.360 nan 0.000 0.452 409 E N -1.030 119.171 120.200 0.001 0.000 2.715 409 E HA 0.229 4.579 4.350 0.000 0.000 0.224 409 E C 0.132 176.736 176.600 0.007 0.000 0.962 409 E CA 0.100 56.503 56.400 0.005 0.000 1.145 409 E CB 1.706 31.410 29.700 0.007 0.000 1.083 409 E HN 0.224 nan 8.360 nan 0.000 0.506 410 G N 1.114 109.918 108.800 0.006 0.000 2.698 410 G HA2 -0.181 3.779 3.960 0.000 0.000 0.225 410 G HA3 -0.181 3.779 3.960 0.000 0.000 0.225 410 G C -0.368 174.539 174.900 0.011 0.000 1.345 410 G CA -0.509 44.596 45.100 0.008 0.000 0.871 410 G HN 0.505 nan 8.290 nan 0.000 0.540 411 V N -2.749 117.172 119.914 0.012 0.000 3.040 411 V HA 0.993 5.113 4.120 0.000 0.000 0.312 411 V C 0.584 176.687 176.094 0.015 0.000 1.115 411 V CA 0.065 62.373 62.300 0.014 0.000 0.998 411 V CB 1.308 33.139 31.823 0.013 0.000 1.042 411 V HN 2.466 nan 8.190 nan 0.000 0.433 412 V N -1.265 118.659 119.914 0.017 0.000 3.160 412 V HA 1.011 5.131 4.120 0.000 0.000 0.310 412 V C 0.444 176.549 176.094 0.018 0.000 1.181 412 V CA -0.738 61.573 62.300 0.018 0.000 1.047 412 V CB 1.219 33.054 31.823 0.019 0.000 1.068 412 V HN 2.082 nan 8.190 nan 0.000 0.441 413 A N 0.730 123.562 122.820 0.021 0.000 2.546 413 A HA 0.626 4.946 4.320 0.000 0.000 0.243 413 A C 0.860 178.453 177.584 0.015 0.000 1.063 413 A CA 0.715 52.764 52.037 0.019 0.000 0.757 413 A CB -0.527 18.489 19.000 0.027 0.000 0.991 413 A HN 1.974 nan 8.150 nan 0.000 0.503 414 G N 0.504 109.308 108.800 0.007 0.000 2.509 414 G HA2 0.525 4.485 3.960 0.000 0.000 0.269 414 G HA3 0.525 4.485 3.960 0.000 0.000 0.269 414 G C 1.117 176.019 174.900 0.003 0.000 1.416 414 G CA -0.067 45.035 45.100 0.005 0.000 1.052 414 G HN 2.245 nan 8.290 nan 0.000 0.542 415 G N -1.977 106.824 108.800 0.001 0.000 2.258 415 G HA2 0.203 4.163 3.960 0.000 0.000 0.274 415 G HA3 0.203 4.163 3.960 0.000 0.000 0.274 415 G C 1.520 176.431 174.900 0.018 0.000 1.021 415 G CA 1.253 46.357 45.100 0.007 0.000 0.798 415 G HN 2.466 nan 8.290 nan 0.000 0.507 416 G N -2.442 106.368 108.800 0.017 0.000 2.189 416 G HA2 -0.141 3.819 3.960 0.000 0.000 0.267 416 G HA3 -0.141 3.819 3.960 0.000 0.000 0.267 416 G C 1.917 176.831 174.900 0.024 0.000 0.975 416 G CA 1.948 47.060 45.100 0.020 0.000 0.644 416 G HN 2.215 nan 8.290 nan 0.000 0.537 417 V N -0.981 118.948 119.914 0.026 0.000 2.548 417 V HA 0.331 4.451 4.120 0.000 0.000 0.249 417 V C 2.802 178.917 176.094 0.036 0.000 1.055 417 V CA 2.165 64.485 62.300 0.035 0.000 1.065 417 V CB -0.624 31.221 31.823 0.036 0.000 0.681 417 V HN 1.438 nan 8.190 nan 0.000 0.462 418 A N 0.829 123.666 122.820 0.029 0.000 1.873 418 A HA -0.152 4.169 4.320 0.000 0.000 0.218 418 A C 2.251 179.850 177.584 0.026 0.000 1.193 418 A CA 2.433 54.487 52.037 0.028 0.000 0.629 418 A CB -0.878 18.136 19.000 0.024 0.000 0.826 418 A HN 0.608 nan 8.150 nan 0.000 0.447 419 L N -0.842 120.395 121.223 0.024 0.000 2.079 419 L HA -0.186 4.154 4.340 0.000 0.000 0.210 419 L C 2.530 179.414 176.870 0.023 0.000 1.081 419 L CA 1.216 56.068 54.840 0.021 0.000 0.752 419 L CB -0.433 41.638 42.059 0.019 0.000 0.896 419 L HN 0.410 nan 8.230 nan 0.000 0.433 420 I N -0.924 119.663 120.570 0.028 0.000 2.252 420 I HA -0.254 3.916 4.170 0.000 0.000 0.245 420 I C 2.743 178.881 176.117 0.035 0.000 1.102 420 I CA 0.831 62.151 61.300 0.032 0.000 1.385 420 I CB -0.186 37.837 38.000 0.039 0.000 1.064 420 I HN 0.243 nan 8.210 nan 0.000 0.414 421 R N 0.243 120.766 120.500 0.039 0.000 2.073 421 R HA -0.100 4.240 4.340 0.000 0.000 0.234 421 R C 2.262 178.579 176.300 0.029 0.000 1.134 421 R CA 1.099 57.223 56.100 0.039 0.000 0.952 421 R CB -1.118 29.208 30.300 0.043 0.000 0.850 421 R HN 0.243 nan 8.270 nan 0.000 0.433 422 V N 1.519 121.447 119.914 0.024 0.000 2.287 422 V HA -0.269 3.851 4.120 0.000 0.000 0.248 422 V C 2.582 178.686 176.094 0.016 0.000 1.053 422 V CA 1.984 64.295 62.300 0.018 0.000 1.027 422 V CB -0.968 30.864 31.823 0.015 0.000 0.646 422 V HN 0.350 nan 8.190 nan 0.000 0.447 423 A N 0.807 123.637 122.820 0.017 0.000 1.892 423 A HA -0.265 4.055 4.320 0.000 0.000 0.218 423 A C 2.531 180.124 177.584 0.015 0.000 1.188 423 A CA 2.681 54.727 52.037 0.015 0.000 0.631 423 A CB -0.906 18.104 19.000 0.016 0.000 0.822 423 A HN 0.727 nan 8.150 nan 0.000 0.447 424 S N -0.238 115.474 115.700 0.019 0.000 2.419 424 S HA -0.129 4.341 4.470 0.000 0.000 0.233 424 S C 1.685 176.294 174.600 0.015 0.000 1.016 424 S CA 1.381 59.593 58.200 0.018 0.000 0.974 424 S CB -0.334 62.881 63.200 0.024 0.000 0.786 424 S HN 0.622 nan 8.310 nan 0.000 0.492 425 K N 0.793 121.202 120.400 0.015 0.000 2.365 425 K HA 0.210 4.530 4.320 0.000 0.000 0.199 425 K C 1.123 177.729 176.600 0.009 0.000 1.045 425 K CA 0.608 56.902 56.287 0.012 0.000 0.962 425 K CB -0.218 32.290 32.500 0.013 0.000 0.759 425 K HN 0.448 nan 8.250 nan 0.000 0.469 426 L N -0.089 121.139 121.223 0.009 0.000 2.700 426 L HA 0.207 4.547 4.340 0.000 0.000 0.234 426 L C 1.890 178.764 176.870 0.006 0.000 1.156 426 L CA -0.216 54.628 54.840 0.007 0.000 0.946 426 L CB -0.077 41.986 42.059 0.006 0.000 1.216 426 L HN 0.027 nan 8.230 nan 0.000 0.493 427 A N 0.319 123.143 122.820 0.007 0.000 2.032 427 A HA -0.217 4.104 4.320 0.000 0.000 0.221 427 A C 1.658 179.245 177.584 0.005 0.000 1.165 427 A CA 1.833 53.874 52.037 0.006 0.000 0.645 427 A CB -0.226 18.778 19.000 0.007 0.000 0.807 427 A HN 0.380 nan 8.150 nan 0.000 0.453 428 D N -1.247 119.155 120.400 0.004 0.000 2.349 428 D HA 0.139 4.780 4.640 0.000 0.000 0.214 428 D C 0.286 176.587 176.300 0.003 0.000 1.063 428 D CA -0.252 53.750 54.000 0.003 0.000 0.847 428 D CB -0.074 40.727 40.800 0.003 0.000 0.933 428 D HN 0.344 nan 8.370 nan 0.000 0.513 429 L N 2.009 123.234 121.223 0.003 0.000 2.540 429 L HA 0.030 4.370 4.340 0.000 0.000 0.276 429 L C 0.190 177.061 176.870 0.002 0.000 1.212 429 L CA 0.705 55.546 54.840 0.002 0.000 0.893 429 L CB 0.117 42.178 42.059 0.002 0.000 1.138 429 L HN -0.208 nan 8.230 nan 0.000 0.491 430 R N 3.001 123.502 120.500 0.001 0.000 2.836 430 R HA 0.731 5.071 4.340 0.000 0.000 0.269 430 R C -0.203 176.097 176.300 0.001 0.000 1.010 430 R CA -0.317 55.783 56.100 0.001 0.000 0.930 430 R CB 1.439 31.740 30.300 0.001 0.000 1.218 430 R HN 0.802 nan 8.270 nan 0.000 0.473 431 G N -0.454 108.346 108.800 0.001 0.000 3.119 431 G HA2 0.225 4.186 3.960 0.000 0.000 0.206 431 G HA3 0.225 4.186 3.960 0.000 0.000 0.206 431 G C -0.003 174.898 174.900 0.001 0.000 1.313 431 G CA -0.267 44.833 45.100 0.001 0.000 1.010 431 G HN 0.398 nan 8.290 nan 0.000 0.578 432 Q N -0.470 119.330 119.800 0.001 0.000 2.378 432 Q HA 0.107 4.447 4.340 0.000 0.000 0.205 432 Q C 0.045 176.046 176.000 0.001 0.000 0.954 432 Q CA 0.912 56.715 55.803 0.001 0.000 0.901 432 Q CB 0.045 28.783 28.738 0.001 0.000 0.981 432 Q HN 0.606 nan 8.270 nan 0.000 0.483 433 N N -3.013 115.687 118.700 0.001 0.000 3.179 433 N HA 0.338 5.078 4.740 0.000 0.000 0.250 433 N C -0.189 175.322 175.510 0.001 0.000 1.507 433 N CA -0.062 52.988 53.050 0.001 0.000 0.883 433 N CB 0.132 38.620 38.487 0.001 0.000 1.435 433 N HN -0.149 nan 8.380 nan 0.000 0.532 434 A N -0.187 122.634 122.820 0.001 0.000 1.883 434 A HA -0.186 4.135 4.320 0.000 0.000 0.217 434 A C 1.264 178.850 177.584 0.002 0.000 1.186 434 A CA 2.109 54.147 52.037 0.002 0.000 0.624 434 A CB -1.090 17.911 19.000 0.001 0.000 0.822 434 A HN 0.741 nan 8.150 nan 0.000 0.444 435 D N -0.509 119.893 120.400 0.002 0.000 2.149 435 D HA -0.162 4.478 4.640 0.000 0.000 0.198 435 D C 2.142 178.444 176.300 0.003 0.000 0.990 435 D CA 1.455 55.456 54.000 0.003 0.000 0.839 435 D CB -0.396 40.406 40.800 0.003 0.000 0.948 435 D HN 0.635 nan 8.370 nan 0.000 0.460 436 Q N -0.074 119.727 119.800 0.002 0.000 2.167 436 Q HA -0.075 4.265 4.340 0.000 0.000 0.202 436 Q C 1.729 177.730 176.000 0.002 0.000 0.970 436 Q CA 0.620 56.424 55.803 0.002 0.000 0.855 436 Q CB 0.068 28.807 28.738 0.001 0.000 0.911 436 Q HN 0.245 nan 8.270 nan 0.000 0.438 437 N N -0.076 118.625 118.700 0.002 0.000 2.188 437 N HA -0.107 4.633 4.740 0.000 0.000 0.184 437 N C 1.811 177.323 175.510 0.002 0.000 1.018 437 N CA 0.865 53.916 53.050 0.002 0.000 0.858 437 N CB -0.178 38.310 38.487 0.002 0.000 0.989 437 N HN 0.041 nan 8.380 nan 0.000 0.426 438 V N 0.884 120.799 119.914 0.003 0.000 2.407 438 V HA -0.136 3.984 4.120 0.000 0.000 0.248 438 V C 2.426 178.522 176.094 0.003 0.000 1.055 438 V CA 1.960 64.261 62.300 0.003 0.000 1.049 438 V CB -1.201 30.623 31.823 0.003 0.000 0.662 438 V HN 0.324 nan 8.190 nan 0.000 0.455 439 G N 0.019 108.821 108.800 0.003 0.000 2.446 439 G HA2 -0.243 3.717 3.960 0.000 0.000 0.217 439 G HA3 -0.243 3.717 3.960 0.000 0.000 0.217 439 G C 1.585 176.487 174.900 0.003 0.000 1.168 439 G CA 1.131 46.233 45.100 0.003 0.000 0.771 439 G HN 0.478 nan 8.290 nan 0.000 0.551 440 I N 0.431 121.003 120.570 0.002 0.000 2.163 440 I HA -0.187 3.983 4.170 0.000 0.000 0.243 440 I C 2.724 178.843 176.117 0.003 0.000 1.085 440 I CA 1.191 62.492 61.300 0.002 0.000 1.347 440 I CB -0.089 37.912 38.000 0.002 0.000 1.044 440 I HN 0.020 nan 8.210 nan 0.000 0.408 441 K N 0.405 120.807 120.400 0.004 0.000 2.148 441 K HA -0.065 4.255 4.320 0.000 0.000 0.204 441 K C 2.120 178.723 176.600 0.005 0.000 1.050 441 K CA 0.964 57.254 56.287 0.004 0.000 0.942 441 K CB -0.663 31.839 32.500 0.004 0.000 0.724 441 K HN 0.226 nan 8.250 nan 0.000 0.446 442 V N 1.669 121.586 119.914 0.005 0.000 2.287 442 V HA -0.260 3.860 4.120 0.000 0.000 0.248 442 V C 2.472 178.569 176.094 0.006 0.000 1.053 442 V CA 2.067 64.370 62.300 0.005 0.000 1.027 442 V CB -0.778 31.048 31.823 0.005 0.000 0.646 442 V HN 0.294 nan 8.190 nan 0.000 0.447 443 A N -0.298 122.525 122.820 0.005 0.000 1.898 443 A HA -0.111 4.209 4.320 0.000 0.000 0.216 443 A C 2.174 179.762 177.584 0.007 0.000 1.181 443 A CA 1.614 53.655 52.037 0.006 0.000 0.620 443 A CB -0.508 18.494 19.000 0.004 0.000 0.819 443 A HN 0.505 nan 8.150 nan 0.000 0.442 444 L N -1.340 119.887 121.223 0.006 0.000 2.131 444 L HA -0.138 4.202 4.340 0.000 0.000 0.210 444 L C 2.786 179.661 176.870 0.009 0.000 1.092 444 L CA 1.492 56.337 54.840 0.008 0.000 0.759 444 L CB -0.509 41.555 42.059 0.008 0.000 0.903 444 L HN 0.416 nan 8.230 nan 0.000 0.435 445 R N 0.266 120.771 120.500 0.008 0.000 2.073 445 R HA -0.084 4.256 4.340 0.000 0.000 0.229 445 R C 2.413 178.718 176.300 0.008 0.000 1.120 445 R CA 1.183 57.288 56.100 0.008 0.000 0.967 445 R CB -0.170 30.134 30.300 0.006 0.000 0.862 445 R HN 0.315 nan 8.270 nan 0.000 0.436 446 A N 0.616 123.441 122.820 0.009 0.000 2.019 446 A HA -0.165 4.155 4.320 0.000 0.000 0.219 446 A C 2.048 179.638 177.584 0.011 0.000 1.164 446 A CA 1.289 53.332 52.037 0.010 0.000 0.644 446 A CB -0.397 18.610 19.000 0.010 0.000 0.805 446 A HN 0.313 nan 8.150 nan 0.000 0.449 447 M N -0.671 118.936 119.600 0.011 0.000 2.446 447 M HA -0.141 4.339 4.480 0.000 0.000 0.263 447 M C 1.465 177.774 176.300 0.014 0.000 1.066 447 M CA 1.177 56.485 55.300 0.013 0.000 1.087 447 M CB -0.242 32.366 32.600 0.013 0.000 1.406 447 M HN 0.479 nan 8.290 nan 0.000 0.459 448 E N -0.061 120.146 120.200 0.012 0.000 2.385 448 E HA 0.039 4.389 4.350 0.000 0.000 0.194 448 E C 2.054 178.659 176.600 0.008 0.000 1.013 448 E CA 0.417 56.824 56.400 0.012 0.000 0.866 448 E CB 0.086 29.792 29.700 0.010 0.000 0.832 448 E HN 0.476 nan 8.360 nan 0.000 0.500 449 A N 2.412 125.237 122.820 0.008 0.000 1.917 449 A HA -0.140 4.180 4.320 0.000 0.000 0.219 449 A C -0.321 177.266 177.584 0.006 0.000 1.182 449 A CA 1.316 53.357 52.037 0.006 0.000 0.633 449 A CB -1.357 17.648 19.000 0.008 0.000 0.819 449 A HN 0.132 nan 8.150 nan 0.000 0.448 450 P HA -0.148 nan 4.420 nan 0.000 0.214 450 P C 1.832 179.138 177.300 0.010 0.000 1.163 450 P CA 0.970 64.077 63.100 0.011 0.000 0.883 450 P CB -0.127 31.581 31.700 0.014 0.000 0.788 451 L N -0.606 120.623 121.223 0.010 0.000 2.012 451 L HA -0.205 4.135 4.340 0.000 0.000 0.210 451 L C 2.428 179.295 176.870 -0.004 0.000 1.073 451 L CA 1.804 56.649 54.840 0.010 0.000 0.748 451 L CB -0.319 41.747 42.059 0.012 0.000 0.891 451 L HN -0.185 nan 8.230 nan 0.000 0.431 452 R N -0.811 119.683 120.500 -0.009 0.000 2.081 452 R HA -0.226 4.115 4.340 0.000 0.000 0.235 452 R C 2.326 178.617 176.300 -0.015 0.000 1.131 452 R CA 1.673 57.761 56.100 -0.019 0.000 0.960 452 R CB -0.369 29.924 30.300 -0.013 0.000 0.856 452 R HN 0.391 nan 8.270 nan 0.000 0.436 453 Q N 1.035 120.832 119.800 -0.005 0.000 2.119 453 Q HA -0.046 4.294 4.340 0.000 0.000 0.201 453 Q C 1.813 177.814 176.000 0.002 0.000 0.972 453 Q CA 1.390 57.191 55.803 -0.002 0.000 0.847 453 Q CB -0.077 28.662 28.738 0.001 0.000 0.903 453 Q HN 0.336 nan 8.270 nan 0.000 0.433 454 I N -0.793 119.782 120.570 0.007 0.000 2.179 454 I HA -0.270 3.900 4.170 0.000 0.000 0.242 454 I C 1.966 178.100 176.117 0.028 0.000 1.088 454 I CA 0.933 62.244 61.300 0.019 0.000 1.357 454 I CB -0.224 37.794 38.000 0.030 0.000 1.051 454 I HN 0.062 nan 8.210 nan 0.000 0.409 455 V N 0.487 120.406 119.914 0.009 0.000 2.358 455 V HA -0.265 3.856 4.120 0.000 0.000 0.246 455 V C 2.348 178.432 176.094 -0.017 0.000 1.047 455 V CA 1.533 63.820 62.300 -0.022 0.000 1.035 455 V CB -0.488 31.255 31.823 -0.134 0.000 0.658 455 V HN 0.354 nan 8.190 nan 0.000 0.452 456 L N 0.812 122.025 121.223 -0.017 0.000 2.083 456 L HA -0.128 4.212 4.340 0.000 0.000 0.209 456 L C 2.116 178.985 176.870 -0.001 0.000 1.083 456 L CA 1.886 56.718 54.840 -0.012 0.000 0.752 456 L CB -0.824 41.229 42.059 -0.010 0.000 0.899 456 L HN 0.313 nan 8.230 nan 0.000 0.433 457 N N -1.390 117.312 118.700 0.005 0.000 2.453 457 N HA -0.135 4.605 4.740 0.000 0.000 0.183 457 N C 1.724 177.242 175.510 0.013 0.000 1.041 457 N CA 1.365 54.420 53.050 0.007 0.000 0.900 457 N CB -0.618 37.873 38.487 0.006 0.000 0.961 457 N HN 0.419 nan 8.380 nan 0.000 0.443 458 C N -0.879 118.435 119.300 0.024 0.000 2.514 458 C HA 0.240 4.700 4.460 0.000 0.000 0.271 458 C C 1.744 176.751 174.990 0.027 0.000 1.399 458 C CA 0.597 59.637 59.018 0.037 0.000 1.765 458 C CB -0.980 26.811 27.740 0.085 0.000 1.893 458 C HN 0.626 nan 8.230 nan 0.000 0.531 459 G N 0.548 109.357 108.800 0.015 0.000 2.141 459 G HA2 -0.145 3.816 3.960 0.000 0.000 0.231 459 G HA3 -0.145 3.816 3.960 0.000 0.000 0.231 459 G C -0.203 174.701 174.900 0.007 0.000 0.984 459 G CA 0.103 45.209 45.100 0.010 0.000 0.660 459 G HN 0.462 nan 8.290 nan 0.000 0.525 460 E N 0.303 120.503 120.200 -0.001 0.000 2.284 460 E HA 0.479 4.829 4.350 0.000 0.000 0.255 460 E C 0.187 176.760 176.600 -0.045 0.000 1.052 460 E CA -0.689 55.697 56.400 -0.023 0.000 0.904 460 E CB 0.549 30.217 29.700 -0.053 0.000 1.217 460 E HN 0.489 nan 8.360 nan 0.000 0.438 461 E N 1.594 121.761 120.200 -0.055 0.000 2.044 461 E HA 0.132 4.482 4.350 0.000 0.000 0.282 461 E C -1.751 174.805 176.600 -0.073 0.000 1.031 461 E CA -1.606 54.765 56.400 -0.048 0.000 0.824 461 E CB 0.942 30.625 29.700 -0.029 0.000 1.076 461 E HN 0.120 nan 8.360 nan 0.000 0.395 462 P HA -0.237 nan 4.420 nan 0.000 0.215 462 P C 1.254 178.524 177.300 -0.051 0.000 1.163 462 P CA 1.265 64.327 63.100 -0.063 0.000 0.894 462 P CB 0.285 31.962 31.700 -0.037 0.000 0.791 463 S N -1.150 114.531 115.700 -0.031 0.000 2.382 463 S HA -0.111 4.359 4.470 0.000 0.000 0.228 463 S C 1.933 176.523 174.600 -0.016 0.000 1.027 463 S CA 1.142 59.331 58.200 -0.019 0.000 0.991 463 S CB -1.068 62.125 63.200 -0.011 0.000 0.823 463 S HN -0.080 nan 8.310 nan 0.000 0.469 464 V N 1.110 121.010 119.914 -0.022 0.000 2.270 464 V HA -0.124 3.997 4.120 0.000 0.000 0.245 464 V C 2.292 178.388 176.094 0.003 0.000 1.043 464 V CA 1.498 63.793 62.300 -0.008 0.000 1.014 464 V CB -0.713 31.107 31.823 -0.005 0.000 0.645 464 V HN 0.335 nan 8.190 nan 0.000 0.447 465 V N 0.357 120.243 119.914 -0.048 0.000 2.295 465 V HA -0.239 3.882 4.120 0.000 0.000 0.246 465 V C 2.728 178.830 176.094 0.012 0.000 1.049 465 V CA 1.967 64.233 62.300 -0.057 0.000 1.024 465 V CB -1.188 30.390 31.823 -0.407 0.000 0.648 465 V HN 0.550 nan 8.190 nan 0.000 0.447 466 A N 0.408 123.217 122.820 -0.019 0.000 1.908 466 A HA -0.312 4.009 4.320 0.000 0.000 0.218 466 A C 2.066 179.673 177.584 0.038 0.000 1.181 466 A CA 2.447 54.491 52.037 0.012 0.000 0.627 466 A CB -0.891 18.108 19.000 -0.001 0.000 0.818 466 A HN 0.624 nan 8.150 nan 0.000 0.445 467 N N -0.719 117.998 118.700 0.028 0.000 2.084 467 N HA -0.122 4.618 4.740 0.000 0.000 0.190 467 N C 1.710 177.247 175.510 0.044 0.000 1.030 467 N CA 2.310 55.377 53.050 0.028 0.000 0.849 467 N CB -0.373 38.122 38.487 0.013 0.000 1.012 467 N HN 0.398 nan 8.380 nan 0.000 0.423 468 T N -0.414 114.172 114.554 0.054 0.000 2.708 468 T HA -0.084 4.267 4.350 0.000 0.000 0.266 468 T C 1.961 176.769 174.700 0.179 0.000 1.037 468 T CA 1.331 63.457 62.100 0.043 0.000 1.146 468 T CB -0.487 68.321 68.868 -0.101 0.000 0.865 468 T HN 0.017 nan 8.240 nan 0.000 0.435 469 V N 1.667 121.716 119.914 0.225 0.000 2.332 469 V HA -0.191 3.930 4.120 0.000 0.000 0.248 469 V C 2.456 178.680 176.094 0.218 0.000 1.055 469 V CA 1.588 64.039 62.300 0.252 0.000 1.038 469 V CB -0.499 31.416 31.823 0.153 0.000 0.651 469 V HN 0.479 nan 8.190 nan 0.000 0.450 470 K N 0.125 120.602 120.400 0.129 0.000 2.211 470 K HA -0.082 4.238 4.320 0.000 0.000 0.203 470 K C 2.206 178.853 176.600 0.078 0.000 1.050 470 K CA 1.216 57.557 56.287 0.089 0.000 0.945 470 K CB -0.502 32.031 32.500 0.055 0.000 0.732 470 K HN 0.580 nan 8.250 nan 0.000 0.451 471 G N 1.239 110.086 108.800 0.077 0.000 2.408 471 G HA2 -0.133 3.827 3.960 0.000 0.000 0.217 471 G HA3 -0.133 3.827 3.960 0.000 0.000 0.217 471 G C 0.907 175.806 174.900 -0.001 0.000 1.150 471 G CA 0.855 45.971 45.100 0.027 0.000 0.776 471 G HN 0.388 nan 8.290 nan 0.000 0.542 472 G N -0.130 108.696 108.800 0.044 0.000 2.582 472 G HA2 0.494 4.455 3.960 0.000 0.000 0.232 472 G HA3 0.494 4.455 3.960 0.000 0.000 0.232 472 G C -0.489 174.437 174.900 0.042 0.000 1.458 472 G CA 0.420 45.473 45.100 -0.079 0.000 1.062 472 G HN 0.479 nan 8.290 nan 0.000 0.566 473 D N -4.080 116.358 120.400 0.064 0.000 2.738 473 D HA 0.495 5.135 4.640 0.000 0.000 0.308 473 D C 0.549 176.915 176.300 0.109 0.000 1.311 473 D CA 0.542 54.592 54.000 0.083 0.000 0.799 473 D CB 0.350 41.169 40.800 0.030 0.000 1.332 473 D HN 1.753 nan 8.370 nan 0.000 0.441 474 G N 0.338 109.187 108.800 0.082 0.000 2.566 474 G HA2 -0.339 3.621 3.960 0.000 0.000 0.280 474 G HA3 -0.339 3.621 3.960 0.000 0.000 0.280 474 G C 0.256 175.220 174.900 0.106 0.000 1.225 474 G CA 0.403 45.550 45.100 0.079 0.000 0.966 474 G HN 0.785 nan 8.290 nan 0.000 0.560 475 N N -0.108 118.656 118.700 0.106 0.000 2.434 475 N HA 0.183 4.923 4.740 0.000 0.000 0.196 475 N C 0.355 175.951 175.510 0.142 0.000 1.183 475 N CA -0.045 53.065 53.050 0.100 0.000 0.849 475 N CB 0.123 38.653 38.487 0.071 0.000 0.992 475 N HN 0.476 nan 8.380 nan 0.000 0.460 476 Y N 1.562 121.896 120.300 0.057 0.000 2.632 476 Y HA 0.283 4.833 4.550 0.000 0.000 0.329 476 Y C 0.684 176.655 175.900 0.118 0.000 1.174 476 Y CA 0.134 58.285 58.100 0.085 0.000 1.469 476 Y CB 0.058 38.563 38.460 0.075 0.000 1.242 476 Y HN -0.005 nan 8.280 nan 0.000 0.540 477 G N 4.161 112.755 108.800 -0.344 0.000 2.682 477 G HA2 0.276 4.236 3.960 0.000 0.000 0.303 477 G HA3 0.276 4.236 3.960 0.000 0.000 0.303 477 G C -2.454 172.318 174.900 -0.213 0.000 1.341 477 G CA -0.926 44.046 45.100 -0.213 0.000 0.784 477 G HN 0.510 nan 8.290 nan 0.000 0.497 478 Y N 1.449 121.578 120.300 -0.285 0.000 2.328 478 Y HA 0.573 5.123 4.550 0.000 0.000 0.337 478 Y C -0.127 175.605 175.900 -0.279 0.000 0.966 478 Y CA -1.329 56.510 58.100 -0.435 0.000 1.136 478 Y CB 1.588 39.764 38.460 -0.473 0.000 1.170 478 Y HN 0.417 nan 8.280 nan 0.000 0.470 479 N N 4.790 123.059 118.700 -0.719 0.000 2.469 479 N HA 0.182 4.922 4.740 0.000 0.000 0.239 479 N C 0.399 175.465 175.510 -0.740 0.000 1.053 479 N CA 0.506 53.241 53.050 -0.525 0.000 0.937 479 N CB 1.362 39.631 38.487 -0.363 0.000 1.163 479 N HN 0.907 nan 8.380 nan 0.000 0.509 480 A N 3.433 125.985 122.820 -0.447 0.000 2.121 480 A HA -0.007 4.313 4.320 0.000 0.000 0.218 480 A C 1.951 179.419 177.584 -0.192 0.000 1.154 480 A CA 1.519 53.396 52.037 -0.267 0.000 0.679 480 A CB -0.261 18.723 19.000 -0.026 0.000 0.795 480 A HN 0.694 nan 8.150 nan 0.000 0.458 481 A N -0.473 122.235 122.820 -0.186 0.000 1.930 481 A HA 0.013 4.333 4.320 0.000 0.000 0.215 481 A C 2.274 179.777 177.584 -0.135 0.000 1.176 481 A CA 2.082 54.045 52.037 -0.124 0.000 0.632 481 A CB -0.741 18.201 19.000 -0.098 0.000 0.819 481 A HN 0.726 nan 8.150 nan 0.000 0.445 482 T N -3.578 110.860 114.554 -0.193 0.000 3.040 482 T HA 0.200 4.550 4.350 0.000 0.000 0.250 482 T C 0.139 174.714 174.700 -0.208 0.000 1.058 482 T CA 0.598 62.600 62.100 -0.164 0.000 0.988 482 T CB -0.214 68.567 68.868 -0.144 0.000 0.993 482 T HN 0.521 nan 8.240 nan 0.000 0.519 483 E N 1.402 121.378 120.200 -0.373 0.000 2.320 483 E HA -0.129 4.221 4.350 0.000 0.000 0.234 483 E C -0.907 175.473 176.600 -0.368 0.000 1.183 483 E CA 0.518 56.659 56.400 -0.433 0.000 0.713 483 E CB -1.314 28.348 29.700 -0.064 0.000 1.226 483 E HN 0.653 nan 8.360 nan 0.000 0.382 484 E N -0.154 119.727 120.200 -0.532 0.000 2.317 484 E HA 0.400 4.750 4.350 0.000 0.000 0.270 484 E C -0.503 175.896 176.600 -0.335 0.000 0.885 484 E CA -0.759 55.492 56.400 -0.247 0.000 0.760 484 E CB 1.036 30.668 29.700 -0.114 0.000 1.227 484 E HN 0.056 nan 8.360 nan 0.000 0.434 485 Y N 0.096 120.376 120.300 -0.033 0.000 2.316 485 Y HA 0.608 5.158 4.550 0.000 0.000 0.324 485 Y C 1.246 177.110 175.900 -0.060 0.000 1.267 485 Y CA 0.632 58.683 58.100 -0.083 0.000 1.311 485 Y CB 1.606 40.062 38.460 -0.007 0.000 1.267 485 Y HN 0.676 nan 8.280 nan 0.000 0.516 486 G N 0.659 109.474 108.800 0.025 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 -1.885 173.069 174.900 0.090 0.000 1.278 486 G CA -1.152 44.017 45.100 0.114 0.000 0.860 486 G HN 0.498 nan 8.290 nan 0.000 0.504 487 N N 1.169 119.931 118.700 0.102 0.000 2.406 487 N HA 0.152 4.893 4.740 0.000 0.000 0.251 487 N C 1.711 177.240 175.510 0.032 0.000 1.069 487 N CA -0.568 52.535 53.050 0.090 0.000 0.947 487 N CB 0.874 39.413 38.487 0.086 0.000 1.111 487 N HN 0.358 nan 8.380 nan 0.000 0.497 488 M N 3.286 122.896 119.600 0.017 0.000 2.144 488 M HA -0.185 4.296 4.480 0.000 0.000 0.260 488 M C 1.596 177.897 176.300 0.001 0.000 1.067 488 M CA 1.176 56.472 55.300 -0.007 0.000 1.095 488 M CB -0.598 31.999 32.600 -0.005 0.000 1.365 488 M HN 0.543 nan 8.290 nan 0.000 0.406 489 I N 0.373 120.953 120.570 0.016 0.000 2.202 489 I HA -0.239 3.931 4.170 0.000 0.000 0.242 489 I C 1.913 178.036 176.117 0.011 0.000 1.091 489 I CA 1.372 62.681 61.300 0.014 0.000 1.368 489 I CB -1.647 36.366 38.000 0.021 0.000 1.058 489 I HN 0.227 nan 8.210 nan 0.000 0.410 490 D N 0.729 121.138 120.400 0.016 0.000 2.182 490 D HA -0.157 4.483 4.640 0.000 0.000 0.201 490 D C 2.173 178.475 176.300 0.003 0.000 0.986 490 D CA 1.169 55.177 54.000 0.013 0.000 0.847 490 D CB -0.158 40.655 40.800 0.022 0.000 0.942 490 D HN 0.358 nan 8.370 nan 0.000 0.467 491 M N -0.776 118.822 119.600 -0.004 0.000 2.618 491 M HA 0.151 4.632 4.480 0.000 0.000 0.240 491 M C 1.047 177.334 176.300 -0.022 0.000 1.123 491 M CA 0.490 55.778 55.300 -0.019 0.000 1.060 491 M CB 0.466 33.043 32.600 -0.038 0.000 1.535 491 M HN 0.037 nan 8.290 nan 0.000 0.507 492 G N 2.232 111.024 108.800 -0.013 0.000 2.176 492 G HA2 -0.244 3.716 3.960 0.000 0.000 0.252 492 G HA3 -0.244 3.716 3.960 0.000 0.000 0.252 492 G C -0.045 174.846 174.900 -0.015 0.000 1.024 492 G CA -0.201 44.892 45.100 -0.011 0.000 0.755 492 G HN 0.537 nan 8.290 nan 0.000 0.507 493 I N 1.037 121.596 120.570 -0.018 0.000 2.310 493 I HA 0.480 4.651 4.170 0.000 0.000 0.287 493 I C 0.457 176.569 176.117 -0.008 0.000 1.073 493 I CA -0.483 60.805 61.300 -0.021 0.000 1.216 493 I CB 0.480 38.458 38.000 -0.036 0.000 1.415 493 I HN 0.005 nan 8.210 nan 0.000 0.480 494 L N 4.802 126.024 121.223 -0.003 0.000 2.354 494 L HA 0.690 5.030 4.340 0.000 0.000 0.264 494 L C -1.050 175.825 176.870 0.009 0.000 1.008 494 L CA -0.947 53.895 54.840 0.005 0.000 0.819 494 L CB 2.207 44.270 42.059 0.007 0.000 1.339 494 L HN 0.306 nan 8.230 nan 0.000 0.420 495 D N 0.817 121.225 120.400 0.013 0.000 2.619 495 D HA 0.403 5.043 4.640 0.000 0.000 0.241 495 D C -2.654 173.660 176.300 0.022 0.000 1.087 495 D CA -1.443 52.568 54.000 0.018 0.000 0.851 495 D CB 2.547 43.358 40.800 0.019 0.000 1.474 495 D HN 0.126 nan 8.370 nan 0.000 0.478 496 P HA 0.108 nan 4.420 nan 0.000 0.271 496 P C 0.802 178.119 177.300 0.028 0.000 1.220 496 P CA -0.059 63.059 63.100 0.029 0.000 0.768 496 P CB 0.668 32.392 31.700 0.040 0.000 0.848 497 T N 2.376 116.943 114.554 0.022 0.000 2.778 497 T HA -0.227 4.123 4.350 0.000 0.000 0.269 497 T C 1.605 176.319 174.700 0.024 0.000 1.050 497 T CA 1.345 63.458 62.100 0.020 0.000 1.137 497 T CB -0.276 68.601 68.868 0.015 0.000 0.860 497 T HN 0.496 nan 8.240 nan 0.000 0.468 498 K N 0.693 121.109 120.400 0.027 0.000 2.057 498 K HA -0.086 4.234 4.320 0.000 0.000 0.207 498 K C 2.426 179.057 176.600 0.051 0.000 1.049 498 K CA 1.399 57.707 56.287 0.034 0.000 0.931 498 K CB -0.333 32.186 32.500 0.033 0.000 0.714 498 K HN 0.322 nan 8.250 nan 0.000 0.440 499 V N 0.233 120.180 119.914 0.056 0.000 2.548 499 V HA -0.139 3.981 4.120 0.000 0.000 0.249 499 V C 1.657 177.784 176.094 0.056 0.000 1.055 499 V CA 2.291 64.630 62.300 0.065 0.000 1.065 499 V CB -0.408 31.453 31.823 0.062 0.000 0.681 499 V HN 0.336 nan 8.190 nan 0.000 0.462 500 T N 0.607 115.186 114.554 0.041 0.000 2.737 500 T HA -0.154 4.196 4.350 0.000 0.000 0.265 500 T C 1.958 176.677 174.700 0.032 0.000 1.038 500 T CA 2.031 64.151 62.100 0.034 0.000 1.144 500 T CB -0.370 68.514 68.868 0.026 0.000 0.866 500 T HN 0.599 nan 8.240 nan 0.000 0.434 501 R N 0.961 121.476 120.500 0.026 0.000 2.073 501 R HA -0.086 4.254 4.340 0.000 0.000 0.234 501 R C 2.529 178.835 176.300 0.010 0.000 1.134 501 R CA 1.746 57.852 56.100 0.010 0.000 0.952 501 R CB -0.356 29.946 30.300 0.003 0.000 0.850 501 R HN 0.243 nan 8.270 nan 0.000 0.433 502 S N 0.625 116.355 115.700 0.049 0.000 2.368 502 S HA -0.126 4.345 4.470 0.000 0.000 0.225 502 S C 2.038 176.743 174.600 0.175 0.000 1.030 502 S CA 1.153 59.421 58.200 0.113 0.000 0.999 502 S CB -0.278 63.044 63.200 0.204 0.000 0.844 502 S HN 0.577 nan 8.310 nan 0.000 0.459 503 A N 1.507 124.404 122.820 0.129 0.000 1.883 503 A HA -0.094 4.226 4.320 0.000 0.000 0.217 503 A C 2.152 179.790 177.584 0.090 0.000 1.186 503 A CA 1.588 53.696 52.037 0.118 0.000 0.624 503 A CB -0.805 18.238 19.000 0.070 0.000 0.822 503 A HN 0.414 nan 8.150 nan 0.000 0.444 504 L N -0.182 121.069 121.223 0.046 0.000 2.017 504 L HA -0.195 4.146 4.340 0.000 0.000 0.208 504 L C 2.508 179.374 176.870 -0.006 0.000 1.073 504 L CA 2.378 57.230 54.840 0.020 0.000 0.745 504 L CB -0.755 41.307 42.059 0.006 0.000 0.894 504 L HN 0.522 nan 8.230 nan 0.000 0.432 505 Q N -1.855 117.910 119.800 -0.059 0.000 2.079 505 Q HA -0.210 4.130 4.340 0.000 0.000 0.200 505 Q C 2.163 178.058 176.000 -0.176 0.000 0.974 505 Q CA 1.936 57.645 55.803 -0.157 0.000 0.840 505 Q CB -0.326 28.248 28.738 -0.273 0.000 0.898 505 Q HN 0.518 nan 8.270 nan 0.000 0.430 506 Y N 0.339 120.642 120.300 0.005 0.000 2.242 506 Y HA -0.147 4.403 4.550 0.001 0.000 0.291 506 Y C 2.364 178.266 175.900 0.003 0.000 1.137 506 Y CA 0.879 58.981 58.100 0.004 0.000 1.181 506 Y CB -0.586 37.876 38.460 0.004 0.000 0.989 506 Y HN 0.134 nan 8.280 nan 0.000 0.527 507 A N 0.152 123.058 122.820 0.143 0.000 1.858 507 A HA -0.162 4.158 4.320 0.000 0.000 0.216 507 A C 2.481 180.096 177.584 0.053 0.000 1.190 507 A CA 2.087 54.174 52.037 0.083 0.000 0.617 507 A CB -1.317 17.718 19.000 0.058 0.000 0.827 507 A HN 0.381 nan 8.150 nan 0.000 0.443 508 A N -0.859 121.978 122.820 0.029 0.000 1.933 508 A HA -0.093 4.227 4.320 0.000 0.000 0.218 508 A C 2.474 180.066 177.584 0.012 0.000 1.175 508 A CA 2.234 54.278 52.037 0.011 0.000 0.628 508 A CB -0.945 18.051 19.000 -0.007 0.000 0.814 508 A HN 0.622 nan 8.150 nan 0.000 0.444 509 S N -0.508 115.200 115.700 0.014 0.000 2.343 509 S HA -0.142 4.328 4.470 0.000 0.000 0.219 509 S C 1.912 176.538 174.600 0.044 0.000 1.033 509 S CA 1.863 60.076 58.200 0.021 0.000 1.014 509 S CB -0.567 62.649 63.200 0.028 0.000 0.915 509 S HN 0.314 nan 8.310 nan 0.000 0.435 510 V N 2.324 122.278 119.914 0.068 0.000 2.427 510 V HA -0.080 4.041 4.120 0.000 0.000 0.248 510 V C 2.899 179.014 176.094 0.036 0.000 1.051 510 V CA 1.655 63.988 62.300 0.055 0.000 1.048 510 V CB -1.432 30.427 31.823 0.060 0.000 0.666 510 V HN 0.629 nan 8.190 nan 0.000 0.456 511 A N 0.750 123.590 122.820 0.033 0.000 1.877 511 A HA -0.109 4.211 4.320 0.000 0.000 0.216 511 A C 2.456 180.051 177.584 0.019 0.000 1.186 511 A CA 1.971 54.022 52.037 0.024 0.000 0.620 511 A CB -1.304 17.708 19.000 0.021 0.000 0.822 511 A HN 0.519 nan 8.150 nan 0.000 0.443 512 G N -0.169 108.641 108.800 0.017 0.000 2.442 512 G HA2 -0.205 3.755 3.960 0.000 0.000 0.219 512 G HA3 -0.205 3.755 3.960 0.000 0.000 0.219 512 G C 1.552 176.460 174.900 0.014 0.000 1.141 512 G CA 1.125 46.232 45.100 0.013 0.000 0.763 512 G HN 0.445 nan 8.290 nan 0.000 0.554 513 L N -0.278 120.956 121.223 0.018 0.000 2.056 513 L HA -0.029 4.311 4.340 0.000 0.000 0.207 513 L C 3.144 180.024 176.870 0.016 0.000 1.078 513 L CA 0.966 55.816 54.840 0.017 0.000 0.749 513 L CB -0.336 41.736 42.059 0.021 0.000 0.901 513 L HN 0.233 nan 8.230 nan 0.000 0.433 514 M N -0.542 119.068 119.600 0.017 0.000 2.132 514 M HA -0.203 4.277 4.480 0.000 0.000 0.263 514 M C 2.327 178.635 176.300 0.013 0.000 1.065 514 M CA 1.829 57.139 55.300 0.016 0.000 1.122 514 M CB -0.415 32.195 32.600 0.017 0.000 1.365 514 M HN 0.202 nan 8.290 nan 0.000 0.411 515 I N 0.222 120.800 120.570 0.013 0.000 2.454 515 I HA -0.219 3.952 4.170 0.000 0.000 0.254 515 I C 1.830 177.954 176.117 0.012 0.000 1.156 515 I CA 1.453 62.760 61.300 0.012 0.000 1.433 515 I CB -0.440 37.566 38.000 0.011 0.000 1.082 515 I HN 0.407 nan 8.210 nan 0.000 0.432 516 T N -3.496 111.066 114.554 0.013 0.000 3.186 516 T HA 0.152 4.502 4.350 0.000 0.000 0.257 516 T C 0.559 175.267 174.700 0.014 0.000 1.029 516 T CA -0.285 61.823 62.100 0.014 0.000 0.916 516 T CB -0.382 68.494 68.868 0.013 0.000 1.041 516 T HN -0.064 nan 8.240 nan 0.000 0.562 517 T N 2.465 117.026 114.554 0.012 0.000 2.780 517 T HA 0.285 4.636 4.350 0.000 0.000 0.294 517 T C 0.644 175.350 174.700 0.009 0.000 0.949 517 T CA -0.455 61.650 62.100 0.008 0.000 1.074 517 T CB 1.419 70.290 68.868 0.005 0.000 0.910 517 T HN 0.108 nan 8.240 nan 0.000 0.501 518 E N 0.582 120.788 120.200 0.010 0.000 2.465 518 E HA 0.171 4.521 4.350 0.000 0.000 0.209 518 E C 0.166 176.756 176.600 -0.017 0.000 0.951 518 E CA 0.117 56.537 56.400 0.032 0.000 0.997 518 E CB 0.690 30.435 29.700 0.075 0.000 1.025 518 E HN 0.591 nan 8.360 nan 0.000 0.500 519 C N 0.413 119.653 119.300 -0.101 0.000 2.985 519 C HA 0.689 5.149 4.460 0.000 0.000 0.314 519 C C -1.452 173.424 174.990 -0.190 0.000 1.215 519 C CA -0.638 58.198 59.018 -0.303 0.000 1.414 519 C CB 0.577 28.059 27.740 -0.431 0.000 1.842 519 C HN 0.111 nan 8.230 nan 0.000 0.477 520 M N 4.809 124.295 119.600 -0.190 0.000 2.393 520 M HA 0.597 5.078 4.480 0.000 0.000 0.299 520 M C -1.145 175.211 176.300 0.093 0.000 1.103 520 M CA -0.577 54.736 55.300 0.022 0.000 0.910 520 M CB 2.130 34.857 32.600 0.212 0.000 1.659 520 M HN 0.405 nan 8.290 nan 0.000 0.445 521 V N 1.195 121.134 119.914 0.043 0.000 2.540 521 V HA 0.809 4.930 4.120 0.000 0.000 0.302 521 V C -0.327 175.725 176.094 -0.069 0.000 1.035 521 V CA -0.421 61.888 62.300 0.015 0.000 0.873 521 V CB 1.966 33.777 31.823 -0.020 0.000 0.992 521 V HN 0.952 nan 8.190 nan 0.000 0.428 522 T N 1.749 116.220 114.554 -0.139 0.000 2.853 522 T HA 0.360 4.710 4.350 0.000 0.000 0.311 522 T C -1.440 173.154 174.700 -0.178 0.000 1.307 522 T CA -0.583 61.370 62.100 -0.246 0.000 1.019 522 T CB 1.827 70.372 68.868 -0.538 0.000 1.264 522 T HN 0.657 nan 8.240 nan 0.000 0.497 523 D N 1.929 122.240 120.400 -0.148 0.000 2.423 523 D HA 0.234 4.875 4.640 0.000 0.000 0.238 523 D C 0.110 176.353 176.300 -0.096 0.000 1.142 523 D CA -0.060 53.883 54.000 -0.094 0.000 0.884 523 D CB 0.396 41.150 40.800 -0.076 0.000 1.199 523 D HN 0.280 nan 8.370 nan 0.000 0.438 524 L N 4.330 125.527 121.223 -0.044 0.000 2.453 524 L HA 0.166 4.506 4.340 0.000 0.000 0.272 524 L C -1.724 175.130 176.870 -0.027 0.000 1.182 524 L CA -1.301 53.529 54.840 -0.018 0.000 0.858 524 L CB 0.188 42.250 42.059 0.006 0.000 1.120 524 L HN 0.282 nan 8.230 nan 0.000 0.474 525 P HA 0.046 nan 4.420 nan 0.000 0.245 525 P C -0.979 176.315 177.300 -0.009 0.000 1.670 525 P CA 0.368 63.457 63.100 -0.019 0.000 1.146 525 P CB -0.097 31.601 31.700 -0.003 0.000 1.954 526 K N 0.000 120.392 120.400 -0.014 0.000 2.780 526 K HA 0.000 4.320 4.320 0.000 0.000 0.191 526 K CA 0.000 56.282 56.287 -0.008 0.000 0.838 526 K CB 0.000 32.498 32.500 -0.003 0.000 1.064 526 K HN 0.000 nan 8.250 nan 0.000 0.543