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 1oel_1_A 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 AVVNTIRGIV KVAAVKAPGF GDRRKAMLQD IATLTGGTVI DATA SEQUENCE SEEIGMELEK ATLEDLGQAK RVVINKDTTT IIDGVGEEAA IQGRVAQIRQ DATA SEQUENCE QIEEATSDYD REKLQERVAK LAGGVAVIKV GAATEVEMKE KKARVEDALH DATA SEQUENCE ATRAAVEEGV VAGGGVALIR VASKLADLRG QNEDQNVGIK VALRAMEAPL DATA SEQUENCE RQIVLNCGEE PSVVANTVKG GDGNYGYNAA TEEYGNMIDM GILDPTKVTR DATA SEQUENCE SALQYAASVA GLMITTECMV TDLP 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 0.000 177.579 177.584 -0.008 0.000 1.274 2 A CA 0.000 52.031 52.037 -0.010 0.000 0.836 2 A CB 0.000 18.990 19.000 -0.016 0.000 0.831 3 A N 1.652 124.470 122.820 -0.003 0.000 2.587 3 A HA 0.455 4.774 4.320 -0.002 0.000 0.235 3 A C 0.368 177.951 177.584 -0.001 0.000 1.044 3 A CA 0.632 52.671 52.037 0.004 0.000 0.754 3 A CB -0.167 18.837 19.000 0.007 0.000 0.968 3 A HN 0.628 nan 8.150 nan 0.000 0.509 4 K N 1.173 121.578 120.400 0.007 0.000 2.211 4 K HA 0.454 4.773 4.320 -0.002 0.000 0.237 4 K C -1.057 175.560 176.600 0.028 0.000 1.002 4 K CA -0.686 55.603 56.287 0.003 0.000 0.885 4 K CB 1.390 33.893 32.500 0.006 0.000 1.136 4 K HN 0.738 nan 8.250 nan 0.000 0.448 5 D N 0.979 121.402 120.400 0.039 0.000 2.408 5 D HA 0.335 4.974 4.640 -0.002 0.000 0.243 5 D C -1.348 175.082 176.300 0.217 0.000 1.075 5 D CA -0.566 53.513 54.000 0.131 0.000 0.832 5 D CB 1.335 42.224 40.800 0.148 0.000 1.162 5 D HN 0.040 nan 8.370 nan 0.000 0.515 6 V N 4.296 124.298 119.914 0.147 0.000 2.495 6 V HA 0.479 4.598 4.120 -0.002 0.000 0.298 6 V C 0.139 176.130 176.094 -0.172 0.000 1.031 6 V CA -0.746 61.548 62.300 -0.008 0.000 0.871 6 V CB 1.873 33.645 31.823 -0.084 0.000 0.988 6 V HN 0.377 nan 8.190 nan 0.000 0.432 7 K N 3.561 123.728 120.400 -0.388 0.000 2.318 7 K HA 0.761 5.080 4.320 -0.002 0.000 0.249 7 K C -1.628 174.613 176.600 -0.599 0.000 0.942 7 K CA -0.504 55.499 56.287 -0.472 0.000 0.808 7 K CB 2.477 34.538 32.500 -0.732 0.000 1.189 7 K HN 0.451 nan 8.250 nan 0.000 0.428 8 F N -0.172 119.718 119.950 -0.099 0.000 2.593 8 F HA 0.436 4.962 4.527 -0.002 0.000 0.320 8 F C 1.177 176.939 175.800 -0.063 0.000 1.060 8 F CA -0.052 57.913 58.000 -0.058 0.000 0.940 8 F CB 1.705 40.683 39.000 -0.036 0.000 1.268 8 F HN 0.813 nan 8.300 nan 0.000 0.475 9 G N 1.772 110.663 108.800 0.152 0.000 2.627 9 G HA2 -0.423 3.536 3.960 -0.002 0.000 0.312 9 G HA3 -0.423 3.536 3.960 -0.002 0.000 0.312 9 G C 0.901 175.812 174.900 0.019 0.000 1.299 9 G CA 0.929 46.072 45.100 0.072 0.000 0.989 9 G HN 0.829 nan 8.290 nan 0.000 0.547 10 N N 0.507 119.214 118.700 0.011 0.000 2.258 10 N HA -0.099 4.640 4.740 -0.002 0.000 0.187 10 N C 1.597 177.089 175.510 -0.030 0.000 1.012 10 N CA 1.233 54.278 53.050 -0.007 0.000 0.870 10 N CB -0.166 38.318 38.487 -0.004 0.000 0.977 10 N HN 0.519 nan 8.380 nan 0.000 0.434 11 D N 0.738 121.113 120.400 -0.042 0.000 2.097 11 D HA -0.066 4.572 4.640 -0.002 0.000 0.195 11 D C 1.926 178.133 176.300 -0.155 0.000 0.989 11 D CA 1.006 54.950 54.000 -0.093 0.000 0.827 11 D CB -0.268 40.469 40.800 -0.106 0.000 0.966 11 D HN 0.260 nan 8.370 nan 0.000 0.456 12 A N 0.210 122.932 122.820 -0.163 0.000 2.015 12 A HA 0.080 4.399 4.320 -0.002 0.000 0.219 12 A C 2.250 179.785 177.584 -0.082 0.000 1.163 12 A CA 1.777 53.703 52.037 -0.185 0.000 0.646 12 A CB -0.873 18.035 19.000 -0.153 0.000 0.806 12 A HN 0.293 nan 8.150 nan 0.000 0.448 13 G N 0.229 108.998 108.800 -0.052 0.000 2.453 13 G HA2 -0.165 3.794 3.960 -0.002 0.000 0.215 13 G HA3 -0.165 3.794 3.960 -0.002 0.000 0.215 13 G C 1.662 176.551 174.900 -0.019 0.000 1.201 13 G CA 2.051 47.137 45.100 -0.023 0.000 0.784 13 G HN 0.977 nan 8.290 nan 0.000 0.545 14 V N -0.967 118.931 119.914 -0.026 0.000 2.469 14 V HA -0.112 4.007 4.120 -0.002 0.000 0.251 14 V C 2.510 178.598 176.094 -0.010 0.000 1.064 14 V CA 2.251 64.541 62.300 -0.017 0.000 1.066 14 V CB -0.526 31.285 31.823 -0.020 0.000 0.667 14 V HN 0.087 nan 8.190 nan 0.000 0.461 15 K N 0.261 120.647 120.400 -0.023 0.000 2.002 15 K HA 0.003 4.322 4.320 -0.002 0.000 0.209 15 K C 2.265 178.891 176.600 0.044 0.000 1.048 15 K CA 2.210 58.506 56.287 0.015 0.000 0.930 15 K CB -0.576 31.924 32.500 -0.001 0.000 0.714 15 K HN 0.557 nan 8.250 nan 0.000 0.438 16 M N 0.336 119.957 119.600 0.034 0.000 2.117 16 M HA -0.161 4.317 4.480 -0.002 0.000 0.262 16 M C 2.212 178.528 176.300 0.026 0.000 1.065 16 M CA 1.021 56.344 55.300 0.039 0.000 1.114 16 M CB -0.375 32.244 32.600 0.032 0.000 1.361 16 M HN 0.006 nan 8.290 nan 0.000 0.408 17 L N 0.749 121.982 121.223 0.017 0.000 2.042 17 L HA -0.181 4.158 4.340 -0.002 0.000 0.210 17 L C 2.458 179.337 176.870 0.015 0.000 1.076 17 L CA 1.898 56.747 54.840 0.014 0.000 0.749 17 L CB -0.552 41.512 42.059 0.008 0.000 0.893 17 L HN 0.174 nan 8.230 nan 0.000 0.432 18 R N -0.946 119.565 120.500 0.018 0.000 2.075 18 R HA -0.063 4.276 4.340 -0.002 0.000 0.232 18 R C 2.179 178.491 176.300 0.021 0.000 1.126 18 R CA 1.149 57.260 56.100 0.019 0.000 0.963 18 R CB -0.958 29.355 30.300 0.022 0.000 0.858 18 R HN 0.547 nan 8.270 nan 0.000 0.435 19 G N 0.443 109.260 108.800 0.028 0.000 2.422 19 G HA2 -0.166 3.793 3.960 -0.002 0.000 0.218 19 G HA3 -0.166 3.793 3.960 -0.002 0.000 0.218 19 G C 1.453 176.363 174.900 0.018 0.000 1.140 19 G CA 0.403 45.518 45.100 0.025 0.000 0.775 19 G HN 0.111 nan 8.290 nan 0.000 0.545 20 V N 1.289 121.213 119.914 0.018 0.000 2.379 20 V HA -0.124 3.995 4.120 -0.002 0.000 0.245 20 V C 2.564 178.664 176.094 0.011 0.000 1.044 20 V CA 1.540 63.848 62.300 0.014 0.000 1.036 20 V CB -0.354 31.478 31.823 0.015 0.000 0.664 20 V HN 0.291 nan 8.190 nan 0.000 0.453 21 N N 0.283 118.990 118.700 0.011 0.000 2.223 21 N HA -0.116 4.623 4.740 -0.002 0.000 0.185 21 N C 1.748 177.262 175.510 0.008 0.000 1.016 21 N CA 1.242 54.297 53.050 0.009 0.000 0.863 21 N CB -0.296 38.196 38.487 0.009 0.000 0.983 21 N HN 0.353 nan 8.380 nan 0.000 0.429 22 V N 1.390 121.309 119.914 0.008 0.000 2.307 22 V HA -0.163 3.956 4.120 -0.002 0.000 0.245 22 V C 2.387 178.484 176.094 0.005 0.000 1.045 22 V CA 1.012 63.316 62.300 0.007 0.000 1.024 22 V CB -0.584 31.244 31.823 0.008 0.000 0.651 22 V HN 0.184 nan 8.190 nan 0.000 0.449 23 L N 1.074 122.300 121.223 0.005 0.000 1.989 23 L HA -0.109 4.230 4.340 -0.002 0.000 0.211 23 L C 2.433 179.304 176.870 0.002 0.000 1.071 23 L CA 2.604 57.446 54.840 0.002 0.000 0.749 23 L CB -0.986 41.074 42.059 0.002 0.000 0.890 23 L HN 0.202 nan 8.230 nan 0.000 0.431 24 A N -0.745 122.077 122.820 0.004 0.000 1.877 24 A HA -0.208 4.111 4.320 -0.002 0.000 0.216 24 A C 1.986 179.572 177.584 0.003 0.000 1.186 24 A CA 1.849 53.889 52.037 0.004 0.000 0.620 24 A CB -0.961 18.043 19.000 0.006 0.000 0.822 24 A HN 0.575 nan 8.150 nan 0.000 0.443 25 D N 0.111 120.514 120.400 0.004 0.000 2.178 25 D HA -0.028 4.611 4.640 -0.002 0.000 0.201 25 D C 2.163 178.464 176.300 0.002 0.000 0.980 25 D CA 1.424 55.426 54.000 0.003 0.000 0.842 25 D CB -0.386 40.416 40.800 0.003 0.000 0.948 25 D HN 0.437 nan 8.370 nan 0.000 0.472 26 A N 0.444 123.265 122.820 0.002 0.000 1.873 26 A HA -0.104 4.215 4.320 -0.002 0.000 0.215 26 A C 2.498 180.082 177.584 -0.000 0.000 1.186 26 A CA 1.092 53.130 52.037 0.000 0.000 0.616 26 A CB -0.708 18.292 19.000 -0.000 0.000 0.823 26 A HN 0.139 nan 8.150 nan 0.000 0.442 27 V N 1.431 121.345 119.914 -0.001 0.000 2.358 27 V HA -0.246 3.872 4.120 -0.002 0.000 0.246 27 V C 2.526 178.620 176.094 0.000 0.000 1.047 27 V CA 2.256 64.555 62.300 -0.001 0.000 1.035 27 V CB -0.735 31.086 31.823 -0.002 0.000 0.658 27 V HN 0.849 nan 8.190 nan 0.000 0.452 28 K N 1.346 121.747 120.400 0.001 0.000 2.439 28 K HA -0.073 4.246 4.320 -0.002 0.000 0.197 28 K C 1.837 178.438 176.600 0.002 0.000 1.041 28 K CA 1.542 57.830 56.287 0.002 0.000 0.970 28 K CB -0.523 31.979 32.500 0.003 0.000 0.773 28 K HN 0.476 nan 8.250 nan 0.000 0.479 29 V N 0.150 120.064 119.914 0.001 0.000 2.720 29 V HA -0.181 3.938 4.120 -0.002 0.000 0.256 29 V C 2.246 178.341 176.094 0.002 0.000 1.082 29 V CA 1.922 64.223 62.300 0.001 0.000 1.101 29 V CB -1.301 30.523 31.823 0.001 0.000 0.693 29 V HN 0.546 nan 8.190 nan 0.000 0.479 30 T N -2.312 112.242 114.554 0.001 0.000 3.148 30 T HA 0.225 4.574 4.350 -0.002 0.000 0.253 30 T C 0.524 175.226 174.700 0.002 0.000 1.134 30 T CA -0.086 62.015 62.100 0.001 0.000 1.051 30 T CB -0.370 68.498 68.868 0.000 0.000 0.959 30 T HN 0.352 nan 8.240 nan 0.000 0.525 31 L N 2.410 123.635 121.223 0.003 0.000 2.410 31 L HA 0.551 4.889 4.340 -0.002 0.000 0.273 31 L C 0.871 177.745 176.870 0.006 0.000 1.152 31 L CA 1.609 56.452 54.840 0.004 0.000 0.855 31 L CB -0.262 41.800 42.059 0.005 0.000 1.129 31 L HN 0.683 nan 8.230 nan 0.000 0.463 32 G N 4.286 113.090 108.800 0.006 0.000 2.707 32 G HA2 -0.142 3.817 3.960 -0.002 0.000 0.686 32 G HA3 -0.142 3.817 3.960 -0.002 0.000 0.686 32 G C -2.037 172.865 174.900 0.003 0.000 1.315 32 G CA -0.315 44.789 45.100 0.007 0.000 0.832 32 G HN 0.565 nan 8.290 nan 0.000 0.573 33 P HA 0.013 nan 4.420 nan 0.000 0.220 33 P C 0.894 178.191 177.300 -0.005 0.000 1.148 33 P CA 1.184 64.279 63.100 -0.008 0.000 0.803 33 P CB 0.082 31.769 31.700 -0.021 0.000 0.782 34 K N 0.455 120.856 120.400 0.002 0.000 2.675 34 K HA 0.328 4.647 4.320 -0.002 0.000 0.213 34 K C 0.841 177.444 176.600 0.005 0.000 1.074 34 K CA -0.267 56.023 56.287 0.004 0.000 1.172 34 K CB -0.287 32.219 32.500 0.010 0.000 0.927 34 K HN 0.033 nan 8.250 nan 0.000 0.471 35 G N 1.046 109.848 108.800 0.003 0.000 2.441 35 G HA2 0.113 4.072 3.960 -0.002 0.000 0.243 35 G HA3 0.113 4.072 3.960 -0.002 0.000 0.243 35 G C -0.061 174.840 174.900 0.002 0.000 1.281 35 G CA -0.516 44.586 45.100 0.003 0.000 0.854 35 G HN 0.080 nan 8.290 nan 0.000 0.560 36 R N 1.109 121.611 120.500 0.002 0.000 2.546 36 R HA 0.263 4.602 4.340 -0.002 0.000 0.266 36 R C 0.385 176.686 176.300 0.001 0.000 1.086 36 R CA -0.782 55.319 56.100 0.002 0.000 1.160 36 R CB 0.259 30.560 30.300 0.002 0.000 1.138 36 R HN 0.561 nan 8.270 nan 0.000 0.567 37 N N -0.259 118.442 118.700 0.001 0.000 2.463 37 N HA 0.290 5.029 4.740 -0.002 0.000 0.270 37 N C -0.742 174.768 175.510 0.001 0.000 1.205 37 N CA -0.299 52.752 53.050 0.001 0.000 0.974 37 N CB 1.430 39.918 38.487 0.002 0.000 1.197 37 N HN 0.055 nan 8.380 nan 0.000 0.504 38 V N 1.462 121.376 119.914 0.001 0.000 2.577 38 V HA 0.243 4.362 4.120 -0.002 0.000 0.303 38 V C -0.283 175.812 176.094 0.002 0.000 1.042 38 V CA -0.804 61.496 62.300 0.001 0.000 0.872 38 V CB 2.096 33.919 31.823 -0.000 0.000 0.998 38 V HN 0.299 nan 8.190 nan 0.000 0.423 39 V N 6.452 126.368 119.914 0.002 0.000 2.383 39 V HA 0.469 4.588 4.120 -0.002 0.000 0.275 39 V C -0.196 175.900 176.094 0.004 0.000 1.036 39 V CA -0.411 61.892 62.300 0.004 0.000 0.889 39 V CB 1.336 33.162 31.823 0.005 0.000 0.985 39 V HN 0.624 nan 8.190 nan 0.000 0.459 40 L N 3.982 125.207 121.223 0.005 0.000 2.294 40 L HA 0.488 4.827 4.340 -0.002 0.000 0.283 40 L C 0.052 176.928 176.870 0.010 0.000 1.015 40 L CA -0.564 54.279 54.840 0.004 0.000 0.831 40 L CB 1.376 43.434 42.059 -0.001 0.000 1.217 40 L HN 0.517 nan 8.230 nan 0.000 0.420 41 D N 3.861 124.267 120.400 0.011 0.000 2.423 41 D HA 0.151 4.790 4.640 -0.002 0.000 0.238 41 D C -0.495 175.820 176.300 0.024 0.000 1.142 41 D CA 0.390 54.400 54.000 0.017 0.000 0.884 41 D CB 0.859 41.667 40.800 0.014 0.000 1.199 41 D HN 0.219 nan 8.370 nan 0.000 0.438 42 K N 0.931 121.356 120.400 0.041 0.000 2.468 42 K HA 0.194 4.513 4.320 -0.002 0.000 0.252 42 K C 0.596 177.244 176.600 0.080 0.000 0.932 42 K CA -0.594 55.733 56.287 0.067 0.000 0.794 42 K CB 1.617 34.177 32.500 0.100 0.000 1.241 42 K HN 0.333 nan 8.250 nan 0.000 0.428 43 S N 0.793 116.548 115.700 0.091 0.000 2.436 43 S HA -0.062 4.407 4.470 -0.002 0.000 0.228 43 S C 1.631 176.296 174.600 0.107 0.000 1.014 43 S CA 0.223 58.470 58.200 0.078 0.000 0.950 43 S CB -0.337 62.903 63.200 0.067 0.000 0.784 43 S HN 0.553 nan 8.310 nan 0.000 0.504 44 F N 3.254 123.198 119.950 -0.010 0.000 2.449 44 F HA 0.248 4.774 4.527 -0.002 0.000 0.299 44 F C 1.373 177.168 175.800 -0.008 0.000 1.092 44 F CA 0.680 58.674 58.000 -0.010 0.000 1.446 44 F CB -0.356 38.637 39.000 -0.012 0.000 1.084 44 F HN 0.463 nan 8.300 nan 0.000 0.567 45 G N -1.048 107.777 108.800 0.042 0.000 2.520 45 G HA2 0.358 4.317 3.960 -0.002 0.000 0.067 45 G HA3 0.358 4.317 3.960 -0.002 0.000 0.067 45 G C -1.051 173.861 174.900 0.020 0.000 0.977 45 G CA -0.305 44.778 45.100 -0.029 0.000 1.152 45 G HN 0.394 nan 8.290 nan 0.000 0.479 46 A N 1.171 124.009 122.820 0.030 0.000 2.316 46 A HA 0.802 5.121 4.320 -0.002 0.000 0.284 46 A C -2.040 175.570 177.584 0.043 0.000 1.115 46 A CA -0.787 51.266 52.037 0.028 0.000 0.812 46 A CB -0.087 18.924 19.000 0.020 0.000 1.064 46 A HN 0.410 nan 8.150 nan 0.000 0.489 47 P HA 0.212 nan 4.420 nan 0.000 0.270 47 P C -0.100 177.216 177.300 0.027 0.000 1.227 47 P CA 0.131 63.247 63.100 0.028 0.000 0.788 47 P CB 0.338 32.049 31.700 0.018 0.000 0.926 48 T N -1.180 113.387 114.554 0.022 0.000 2.771 48 T HA 0.629 4.978 4.350 -0.002 0.000 0.281 48 T C -0.032 174.674 174.700 0.010 0.000 0.982 48 T CA -0.734 61.376 62.100 0.016 0.000 0.978 48 T CB 0.066 68.941 68.868 0.011 0.000 0.930 48 T HN 0.140 nan 8.240 nan 0.000 0.447 49 I N 3.205 123.780 120.570 0.008 0.000 2.315 49 I HA 0.474 4.643 4.170 -0.002 0.000 0.291 49 I C 0.605 176.724 176.117 0.003 0.000 1.006 49 I CA -0.453 60.850 61.300 0.005 0.000 1.265 49 I CB 1.506 39.510 38.000 0.006 0.000 1.387 49 I HN 0.730 nan 8.210 nan 0.000 0.475 50 T N 4.624 119.179 114.554 0.001 0.000 2.864 50 T HA 0.423 4.772 4.350 -0.002 0.000 0.299 50 T C 0.071 174.770 174.700 -0.001 0.000 1.166 50 T CA -0.557 61.542 62.100 -0.000 0.000 1.007 50 T CB 1.789 70.655 68.868 -0.003 0.000 1.219 50 T HN 0.669 nan 8.240 nan 0.000 0.506 51 K N 0.753 121.152 120.400 -0.001 0.000 2.477 51 K HA 0.176 4.495 4.320 -0.002 0.000 0.208 51 K C -0.557 176.042 176.600 -0.002 0.000 1.117 51 K CA -0.337 55.950 56.287 -0.001 0.000 1.039 51 K CB 0.626 33.126 32.500 -0.001 0.000 0.937 51 K HN 0.422 nan 8.250 nan 0.000 0.570 52 D N 0.964 121.363 120.400 -0.003 0.000 2.374 52 D HA 0.056 4.695 4.640 -0.002 0.000 0.240 52 D C 1.088 177.384 176.300 -0.006 0.000 1.229 52 D CA 0.047 54.045 54.000 -0.004 0.000 0.895 52 D CB 1.157 41.954 40.800 -0.006 0.000 1.046 52 D HN 0.283 nan 8.370 nan 0.000 0.498 53 G N 2.676 111.473 108.800 -0.005 0.000 2.462 53 G HA2 -0.211 3.748 3.960 -0.002 0.000 0.220 53 G HA3 -0.211 3.748 3.960 -0.002 0.000 0.220 53 G C 1.571 176.465 174.900 -0.010 0.000 1.121 53 G CA 0.430 45.526 45.100 -0.006 0.000 0.758 53 G HN 0.487 nan 8.290 nan 0.000 0.559 54 V N 0.760 120.667 119.914 -0.012 0.000 2.453 54 V HA -0.140 3.979 4.120 -0.002 0.000 0.247 54 V C 3.046 179.129 176.094 -0.019 0.000 1.048 54 V CA 2.094 64.383 62.300 -0.018 0.000 1.049 54 V CB -0.188 31.623 31.823 -0.020 0.000 0.672 54 V HN 0.373 nan 8.190 nan 0.000 0.457 55 S N -0.081 115.609 115.700 -0.017 0.000 2.368 55 S HA -0.154 4.315 4.470 -0.002 0.000 0.224 55 S C 2.025 176.615 174.600 -0.017 0.000 1.029 55 S CA 1.434 59.622 58.200 -0.019 0.000 0.988 55 S CB -0.165 63.025 63.200 -0.017 0.000 0.838 55 S HN 0.390 nan 8.310 nan 0.000 0.462 56 V N 2.290 122.196 119.914 -0.013 0.000 2.261 56 V HA -0.229 3.890 4.120 -0.002 0.000 0.246 56 V C 2.721 178.808 176.094 -0.012 0.000 1.047 56 V CA 1.776 64.069 62.300 -0.011 0.000 1.015 56 V CB -1.338 30.481 31.823 -0.007 0.000 0.642 56 V HN 0.544 nan 8.190 nan 0.000 0.446 57 A N 0.060 122.872 122.820 -0.013 0.000 1.908 57 A HA -0.305 4.014 4.320 -0.002 0.000 0.218 57 A C 2.403 179.976 177.584 -0.018 0.000 1.181 57 A CA 2.252 54.280 52.037 -0.015 0.000 0.627 57 A CB -0.676 18.314 19.000 -0.017 0.000 0.818 57 A HN 0.503 nan 8.150 nan 0.000 0.445 58 R N -0.466 120.021 120.500 -0.022 0.000 2.159 58 R HA -0.147 4.192 4.340 -0.002 0.000 0.237 58 R C 1.176 177.462 176.300 -0.024 0.000 1.131 58 R CA 1.590 57.675 56.100 -0.026 0.000 0.982 58 R CB -0.080 30.202 30.300 -0.030 0.000 0.868 58 R HN 0.475 nan 8.270 nan 0.000 0.453 59 E N 0.126 120.314 120.200 -0.020 0.000 2.474 59 E HA 0.024 4.372 4.350 -0.002 0.000 0.194 59 E C 0.039 176.631 176.600 -0.014 0.000 1.041 59 E CA 0.089 56.478 56.400 -0.017 0.000 0.874 59 E CB 0.385 30.076 29.700 -0.014 0.000 0.914 59 E HN 0.260 nan 8.360 nan 0.000 0.498 60 I N 2.289 122.851 120.570 -0.013 0.000 2.363 60 I HA 0.144 4.313 4.170 -0.002 0.000 0.292 60 I C 0.332 176.442 176.117 -0.010 0.000 1.075 60 I CA 0.194 61.488 61.300 -0.009 0.000 1.333 60 I CB 0.027 38.023 38.000 -0.007 0.000 1.415 60 I HN -0.046 nan 8.210 nan 0.000 0.502 61 E N 7.471 127.665 120.200 -0.009 0.000 2.290 61 E HA 0.545 4.894 4.350 -0.002 0.000 0.274 61 E C -1.670 174.925 176.600 -0.008 0.000 0.889 61 E CA -0.628 55.766 56.400 -0.011 0.000 0.760 61 E CB 2.025 31.716 29.700 -0.014 0.000 1.206 61 E HN 0.460 nan 8.360 nan 0.000 0.419 62 L N 3.440 124.658 121.223 -0.008 0.000 2.352 62 L HA 0.376 4.714 4.340 -0.002 0.000 0.269 62 L C 1.441 178.306 176.870 -0.009 0.000 1.034 62 L CA -0.553 54.284 54.840 -0.004 0.000 0.806 62 L CB 1.531 43.593 42.059 0.004 0.000 1.244 62 L HN 0.784 nan 8.230 nan 0.000 0.447 63 E N 0.638 120.835 120.200 -0.004 0.000 2.028 63 E HA -0.165 4.184 4.350 -0.002 0.000 0.190 63 E C 0.490 177.082 176.600 -0.012 0.000 0.984 63 E CA 0.503 56.898 56.400 -0.008 0.000 0.800 63 E CB 0.263 29.962 29.700 -0.002 0.000 0.758 63 E HN 0.656 nan 8.360 nan 0.000 0.448 64 D N 0.706 121.109 120.400 0.005 0.000 2.434 64 D HA -0.076 4.563 4.640 -0.002 0.000 0.252 64 D C 0.721 177.007 176.300 -0.024 0.000 1.185 64 D CA 0.050 54.060 54.000 0.016 0.000 0.886 64 D CB 0.913 41.751 40.800 0.064 0.000 1.148 64 D HN 0.040 nan 8.370 nan 0.000 0.483 65 K N 3.766 124.099 120.400 -0.112 0.000 2.063 65 K HA -0.171 4.148 4.320 -0.002 0.000 0.208 65 K C 1.948 178.389 176.600 -0.264 0.000 1.048 65 K CA 1.194 57.338 56.287 -0.239 0.000 0.928 65 K CB -0.427 31.833 32.500 -0.401 0.000 0.713 65 K HN 0.483 nan 8.250 nan 0.000 0.442 66 F N 1.861 121.798 119.950 -0.021 0.000 2.084 66 F HA -0.080 4.445 4.527 -0.002 0.000 0.296 66 F C 2.433 178.222 175.800 -0.018 0.000 1.111 66 F CA 1.170 59.155 58.000 -0.024 0.000 1.224 66 F CB -0.633 38.350 39.000 -0.027 0.000 0.991 66 F HN 0.111 nan 8.300 nan 0.000 0.471 67 E N -0.038 120.261 120.200 0.165 0.000 2.118 67 E HA -0.251 4.098 4.350 -0.002 0.000 0.195 67 E C 2.031 178.658 176.600 0.046 0.000 0.992 67 E CA 1.135 57.588 56.400 0.088 0.000 0.804 67 E CB -0.463 29.277 29.700 0.066 0.000 0.741 67 E HN 0.435 nan 8.360 nan 0.000 0.458 68 N N 0.512 119.224 118.700 0.020 0.000 2.244 68 N HA -0.145 4.594 4.740 -0.002 0.000 0.183 68 N C 1.847 177.355 175.510 -0.003 0.000 1.016 68 N CA 0.757 53.806 53.050 -0.003 0.000 0.866 68 N CB 0.050 38.521 38.487 -0.026 0.000 0.980 68 N HN 0.187 nan 8.380 nan 0.000 0.430 69 M N 0.013 119.614 119.600 0.001 0.000 2.175 69 M HA -0.052 4.427 4.480 -0.002 0.000 0.264 69 M C 2.304 178.617 176.300 0.022 0.000 1.063 69 M CA 1.469 56.773 55.300 0.006 0.000 1.119 69 M CB -0.413 32.196 32.600 0.015 0.000 1.377 69 M HN 0.188 nan 8.290 nan 0.000 0.415 70 G N -0.005 108.818 108.800 0.039 0.000 2.421 70 G HA2 -0.162 3.797 3.960 -0.002 0.000 0.216 70 G HA3 -0.162 3.797 3.960 -0.002 0.000 0.216 70 G C 1.594 176.506 174.900 0.020 0.000 1.171 70 G CA 1.023 46.143 45.100 0.033 0.000 0.775 70 G HN 0.535 nan 8.290 nan 0.000 0.543 71 A N 0.021 122.850 122.820 0.015 0.000 1.898 71 A HA -0.025 4.294 4.320 -0.002 0.000 0.216 71 A C 2.393 179.978 177.584 0.001 0.000 1.181 71 A CA 1.816 53.857 52.037 0.007 0.000 0.620 71 A CB -0.292 18.711 19.000 0.005 0.000 0.819 71 A HN 0.313 nan 8.150 nan 0.000 0.442 72 Q N -0.741 119.059 119.800 -0.001 0.000 2.224 72 Q HA -0.045 4.294 4.340 -0.002 0.000 0.203 72 Q C 2.022 178.019 176.000 -0.005 0.000 0.970 72 Q CA 1.218 57.017 55.803 -0.007 0.000 0.865 72 Q CB -0.479 28.252 28.738 -0.011 0.000 0.922 72 Q HN 0.770 nan 8.270 nan 0.000 0.445 73 M N -0.359 119.242 119.600 0.002 0.000 2.064 73 M HA -0.145 4.334 4.480 -0.002 0.000 0.260 73 M C 2.257 178.560 176.300 0.004 0.000 1.073 73 M CA 1.216 56.520 55.300 0.006 0.000 1.124 73 M CB -0.336 32.273 32.600 0.015 0.000 1.326 73 M HN -0.056 nan 8.290 nan 0.000 0.410 74 V N 0.688 120.606 119.914 0.007 0.000 2.332 74 V HA -0.313 3.806 4.120 -0.002 0.000 0.248 74 V C 2.147 178.236 176.094 -0.009 0.000 1.055 74 V CA 1.870 64.174 62.300 0.006 0.000 1.038 74 V CB -0.819 31.009 31.823 0.010 0.000 0.651 74 V HN 0.447 nan 8.190 nan 0.000 0.450 75 K N -0.368 120.024 120.400 -0.013 0.000 2.057 75 K HA -0.214 4.104 4.320 -0.002 0.000 0.207 75 K C 2.297 178.873 176.600 -0.040 0.000 1.049 75 K CA 1.584 57.857 56.287 -0.025 0.000 0.931 75 K CB -0.196 32.291 32.500 -0.021 0.000 0.714 75 K HN 0.496 nan 8.250 nan 0.000 0.440 76 E N 0.700 120.879 120.200 -0.034 0.000 2.047 76 E HA -0.157 4.192 4.350 -0.002 0.000 0.191 76 E C 1.984 178.535 176.600 -0.081 0.000 0.987 76 E CA 1.165 57.537 56.400 -0.046 0.000 0.799 76 E CB 0.218 29.902 29.700 -0.026 0.000 0.752 76 E HN 0.053 nan 8.360 nan 0.000 0.449 77 V N 1.249 121.126 119.914 -0.063 0.000 2.323 77 V HA -0.206 3.912 4.120 -0.002 0.000 0.244 77 V C 2.527 178.496 176.094 -0.210 0.000 1.041 77 V CA 1.671 63.915 62.300 -0.094 0.000 1.025 77 V CB -0.841 30.999 31.823 0.028 0.000 0.656 77 V HN 0.343 nan 8.190 nan 0.000 0.451 78 A N 0.892 123.648 122.820 -0.107 0.000 1.978 78 A HA -0.242 4.077 4.320 -0.002 0.000 0.220 78 A C 2.531 180.014 177.584 -0.167 0.000 1.170 78 A CA 2.342 54.318 52.037 -0.102 0.000 0.636 78 A CB -0.755 18.222 19.000 -0.038 0.000 0.810 78 A HN 0.707 nan 8.150 nan 0.000 0.448 79 S N -0.286 115.314 115.700 -0.167 0.000 2.423 79 S HA -0.135 4.334 4.470 -0.002 0.000 0.231 79 S C 1.739 176.197 174.600 -0.236 0.000 1.014 79 S CA 1.348 59.455 58.200 -0.155 0.000 0.965 79 S CB -0.331 62.805 63.200 -0.108 0.000 0.785 79 S HN 0.621 nan 8.310 nan 0.000 0.495 80 K N 1.364 121.514 120.400 -0.417 0.000 2.148 80 K HA 0.120 4.439 4.320 -0.002 0.000 0.204 80 K C 2.476 178.724 176.600 -0.588 0.000 1.050 80 K CA 1.013 56.948 56.287 -0.588 0.000 0.942 80 K CB -0.477 31.453 32.500 -0.950 0.000 0.724 80 K HN 0.516 nan 8.250 nan 0.000 0.446 81 A N 1.763 124.249 122.820 -0.557 0.000 1.858 81 A HA -0.226 4.093 4.320 -0.002 0.000 0.216 81 A C 1.898 179.458 177.584 -0.040 0.000 1.190 81 A CA 1.919 53.901 52.037 -0.093 0.000 0.617 81 A CB -0.695 18.329 19.000 0.040 0.000 0.827 81 A HN 0.258 nan 8.150 nan 0.000 0.443 82 N N 0.066 118.718 118.700 -0.081 0.000 2.120 82 N HA -0.137 4.602 4.740 -0.002 0.000 0.188 82 N C 1.262 176.728 175.510 -0.074 0.000 1.024 82 N CA 1.596 54.610 53.050 -0.060 0.000 0.852 82 N CB -0.182 38.267 38.487 -0.063 0.000 1.003 82 N HN 0.426 nan 8.380 nan 0.000 0.424 83 D N -0.231 120.112 120.400 -0.095 0.000 2.117 83 D HA -0.090 4.549 4.640 -0.002 0.000 0.197 83 D C 1.765 178.030 176.300 -0.058 0.000 0.987 83 D CA 1.185 55.132 54.000 -0.089 0.000 0.829 83 D CB -0.360 40.382 40.800 -0.096 0.000 0.961 83 D HN 0.333 nan 8.370 nan 0.000 0.460 84 A N 0.792 123.603 122.820 -0.014 0.000 1.840 84 A HA 0.102 4.420 4.320 -0.002 0.000 0.214 84 A C 2.121 179.721 177.584 0.027 0.000 1.198 84 A CA 2.071 54.135 52.037 0.044 0.000 0.608 84 A CB -0.440 18.660 19.000 0.165 0.000 0.839 84 A HN 0.233 nan 8.150 nan 0.000 0.443 85 A N -2.532 120.308 122.820 0.033 0.000 2.348 85 A HA 0.453 4.772 4.320 -0.002 0.000 0.224 85 A C 1.655 179.239 177.584 -0.001 0.000 1.227 85 A CA 1.105 53.157 52.037 0.025 0.000 0.885 85 A CB -0.507 18.521 19.000 0.047 0.000 0.933 85 A HN 1.945 nan 8.150 nan 0.000 0.506 86 G N -1.048 107.729 108.800 -0.038 0.000 2.143 86 G HA2 -0.155 3.804 3.960 -0.002 0.000 0.249 86 G HA3 -0.155 3.804 3.960 -0.002 0.000 0.249 86 G C -0.172 174.713 174.900 -0.025 0.000 0.981 86 G CA 0.560 45.618 45.100 -0.071 0.000 0.665 86 G HN 0.841 nan 8.290 nan 0.000 0.528 87 D N -3.421 116.973 120.400 -0.009 0.000 2.926 87 D HA 0.567 5.206 4.640 -0.002 0.000 0.282 87 D C 0.865 177.172 176.300 0.012 0.000 1.201 87 D CA 1.556 55.557 54.000 0.002 0.000 0.735 87 D CB 0.154 40.963 40.800 0.016 0.000 1.257 87 D HN 1.368 nan 8.370 nan 0.000 0.428 88 G N -0.560 108.248 108.800 0.013 0.000 2.284 88 G HA2 -0.256 3.703 3.960 -0.002 0.000 0.201 88 G HA3 -0.256 3.703 3.960 -0.002 0.000 0.201 88 G C 1.176 176.086 174.900 0.017 0.000 0.998 88 G CA 0.818 45.934 45.100 0.026 0.000 0.651 88 G HN 0.574 nan 8.290 nan 0.000 0.489 89 T N 1.390 115.942 114.554 -0.005 0.000 2.635 89 T HA -0.139 4.210 4.350 -0.002 0.000 0.267 89 T C 2.495 177.193 174.700 -0.005 0.000 1.040 89 T CA 2.578 64.668 62.100 -0.018 0.000 1.156 89 T CB -0.549 68.299 68.868 -0.033 0.000 0.863 89 T HN 0.445 nan 8.240 nan 0.000 0.430 90 T N 1.741 116.294 114.554 -0.001 0.000 2.777 90 T HA -0.095 4.254 4.350 -0.002 0.000 0.266 90 T C 2.286 176.991 174.700 0.009 0.000 1.040 90 T CA 1.649 63.751 62.100 0.002 0.000 1.141 90 T CB -0.633 68.236 68.868 0.002 0.000 0.868 90 T HN 0.472 nan 8.240 nan 0.000 0.444 91 T N 2.095 116.658 114.554 0.014 0.000 2.777 91 T HA 0.017 4.366 4.350 -0.002 0.000 0.266 91 T C 2.440 177.156 174.700 0.026 0.000 1.040 91 T CA 1.019 63.131 62.100 0.020 0.000 1.141 91 T CB -0.547 68.335 68.868 0.023 0.000 0.868 91 T HN 0.416 nan 8.240 nan 0.000 0.444 92 A N 1.649 124.489 122.820 0.033 0.000 1.908 92 A HA -0.141 4.178 4.320 -0.002 0.000 0.218 92 A C 2.566 180.170 177.584 0.033 0.000 1.181 92 A CA 2.077 54.143 52.037 0.047 0.000 0.627 92 A CB -1.320 17.714 19.000 0.057 0.000 0.818 92 A HN 0.478 nan 8.150 nan 0.000 0.445 93 T N -0.396 114.169 114.554 0.019 0.000 2.737 93 T HA -0.099 4.250 4.350 -0.002 0.000 0.265 93 T C 1.901 176.609 174.700 0.014 0.000 1.038 93 T CA 1.526 63.633 62.100 0.013 0.000 1.144 93 T CB -0.437 68.433 68.868 0.005 0.000 0.866 93 T HN 0.164 nan 8.240 nan 0.000 0.434 94 V N 1.615 121.537 119.914 0.014 0.000 2.295 94 V HA -0.139 3.980 4.120 -0.002 0.000 0.246 94 V C 2.500 178.603 176.094 0.015 0.000 1.049 94 V CA 1.536 63.843 62.300 0.012 0.000 1.024 94 V CB -0.746 31.083 31.823 0.010 0.000 0.648 94 V HN 0.413 nan 8.190 nan 0.000 0.447 95 L N 0.021 121.255 121.223 0.019 0.000 1.994 95 L HA -0.164 4.175 4.340 -0.002 0.000 0.208 95 L C 2.800 179.683 176.870 0.022 0.000 1.071 95 L CA 1.665 56.518 54.840 0.021 0.000 0.745 95 L CB -0.916 41.159 42.059 0.027 0.000 0.892 95 L HN 0.352 nan 8.230 nan 0.000 0.431 96 A N -0.297 122.540 122.820 0.027 0.000 1.892 96 A HA -0.343 3.976 4.320 -0.002 0.000 0.218 96 A C 2.278 179.873 177.584 0.020 0.000 1.188 96 A CA 2.263 54.316 52.037 0.027 0.000 0.631 96 A CB -0.814 18.204 19.000 0.030 0.000 0.822 96 A HN 0.548 nan 8.150 nan 0.000 0.447 97 Q N -0.624 119.186 119.800 0.017 0.000 2.135 97 Q HA -0.154 4.184 4.340 -0.002 0.000 0.204 97 Q C 2.138 178.146 176.000 0.012 0.000 0.981 97 Q CA 1.820 57.631 55.803 0.013 0.000 0.856 97 Q CB -0.361 28.383 28.738 0.011 0.000 0.902 97 Q HN 0.617 nan 8.270 nan 0.000 0.425 98 A N 0.824 123.652 122.820 0.012 0.000 1.873 98 A HA -0.139 4.180 4.320 -0.002 0.000 0.215 98 A C 2.007 179.597 177.584 0.011 0.000 1.186 98 A CA 1.375 53.418 52.037 0.010 0.000 0.616 98 A CB -0.637 18.369 19.000 0.010 0.000 0.823 98 A HN 0.478 nan 8.150 nan 0.000 0.442 99 I N -0.376 120.202 120.570 0.013 0.000 2.179 99 I HA -0.249 3.920 4.170 -0.002 0.000 0.242 99 I C 2.297 178.421 176.117 0.013 0.000 1.088 99 I CA 1.351 62.658 61.300 0.013 0.000 1.357 99 I CB -0.371 37.639 38.000 0.015 0.000 1.051 99 I HN 0.285 nan 8.210 nan 0.000 0.409 100 I N 0.321 120.899 120.570 0.014 0.000 2.226 100 I HA -0.256 3.913 4.170 -0.002 0.000 0.245 100 I C 2.551 178.675 176.117 0.011 0.000 1.100 100 I CA 1.441 62.749 61.300 0.013 0.000 1.374 100 I CB -0.546 37.463 38.000 0.015 0.000 1.057 100 I HN 0.232 nan 8.210 nan 0.000 0.413 101 T N 0.174 114.733 114.554 0.010 0.000 2.674 101 T HA -0.154 4.195 4.350 -0.002 0.000 0.265 101 T C 1.809 176.513 174.700 0.007 0.000 1.039 101 T CA 1.287 63.392 62.100 0.008 0.000 1.150 101 T CB -0.142 68.730 68.868 0.007 0.000 0.864 101 T HN 0.286 nan 8.240 nan 0.000 0.427 102 E N 0.542 120.746 120.200 0.007 0.000 2.158 102 E HA 0.057 4.405 4.350 -0.002 0.000 0.191 102 E C 2.506 179.110 176.600 0.006 0.000 0.982 102 E CA 0.714 57.118 56.400 0.006 0.000 0.823 102 E CB -0.704 28.999 29.700 0.006 0.000 0.766 102 E HN 0.548 nan 8.360 nan 0.000 0.468 103 G N 1.811 110.615 108.800 0.008 0.000 2.453 103 G HA2 -0.232 3.727 3.960 -0.002 0.000 0.215 103 G HA3 -0.232 3.727 3.960 -0.002 0.000 0.215 103 G C 1.709 176.613 174.900 0.007 0.000 1.201 103 G CA 0.592 45.697 45.100 0.008 0.000 0.784 103 G HN 0.183 nan 8.290 nan 0.000 0.545 104 L N 0.060 121.287 121.223 0.007 0.000 2.127 104 L HA -0.086 4.253 4.340 -0.002 0.000 0.211 104 L C 2.936 179.808 176.870 0.005 0.000 1.089 104 L CA 1.180 56.023 54.840 0.006 0.000 0.757 104 L CB -0.341 41.721 42.059 0.006 0.000 0.899 104 L HN 0.227 nan 8.230 nan 0.000 0.434 105 K N 0.267 120.670 120.400 0.004 0.000 2.057 105 K HA -0.140 4.179 4.320 -0.002 0.000 0.207 105 K C 2.305 178.908 176.600 0.003 0.000 1.049 105 K CA 1.417 57.706 56.287 0.003 0.000 0.931 105 K CB -0.262 32.240 32.500 0.003 0.000 0.714 105 K HN 0.284 nan 8.250 nan 0.000 0.440 106 A N 1.054 123.876 122.820 0.004 0.000 1.898 106 A HA -0.111 4.207 4.320 -0.002 0.000 0.216 106 A C 2.393 179.979 177.584 0.004 0.000 1.181 106 A CA 1.300 53.340 52.037 0.004 0.000 0.620 106 A CB -0.676 18.326 19.000 0.005 0.000 0.819 106 A HN 0.064 nan 8.150 nan 0.000 0.442 107 V N -0.066 119.851 119.914 0.005 0.000 2.287 107 V HA -0.282 3.837 4.120 -0.002 0.000 0.248 107 V C 3.023 179.120 176.094 0.005 0.000 1.053 107 V CA 2.066 64.370 62.300 0.006 0.000 1.027 107 V CB -1.140 30.688 31.823 0.008 0.000 0.646 107 V HN 0.611 nan 8.190 nan 0.000 0.447 108 A N -0.394 122.428 122.820 0.004 0.000 2.067 108 A HA 0.044 4.363 4.320 -0.002 0.000 0.219 108 A C 2.176 179.761 177.584 0.002 0.000 1.158 108 A CA 1.538 53.577 52.037 0.002 0.000 0.661 108 A CB -0.495 18.505 19.000 0.001 0.000 0.801 108 A HN 0.597 nan 8.150 nan 0.000 0.452 109 A N -1.805 121.016 122.820 0.002 0.000 2.238 109 A HA 0.416 4.735 4.320 -0.002 0.000 0.208 109 A C 1.696 179.281 177.584 0.002 0.000 1.177 109 A CA 1.160 53.198 52.037 0.002 0.000 0.804 109 A CB -0.782 18.219 19.000 0.002 0.000 0.823 109 A HN 1.786 nan 8.150 nan 0.000 0.482 110 G N -1.778 107.023 108.800 0.002 0.000 2.159 110 G HA2 -0.218 3.741 3.960 -0.002 0.000 0.227 110 G HA3 -0.218 3.741 3.960 -0.002 0.000 0.227 110 G C 0.164 175.066 174.900 0.003 0.000 0.986 110 G CA 0.196 45.297 45.100 0.002 0.000 0.651 110 G HN 0.368 nan 8.290 nan 0.000 0.523 111 M N 0.697 120.299 119.600 0.003 0.000 2.241 111 M HA 0.246 4.725 4.480 -0.002 0.000 0.335 111 M C 0.728 177.031 176.300 0.005 0.000 1.122 111 M CA -0.534 54.768 55.300 0.004 0.000 1.164 111 M CB 0.477 33.079 32.600 0.004 0.000 1.459 111 M HN 0.170 nan 8.290 nan 0.000 0.461 112 N N 2.692 121.395 118.700 0.005 0.000 2.431 112 N HA 0.089 4.828 4.740 -0.002 0.000 0.265 112 N C -2.150 173.365 175.510 0.007 0.000 1.184 112 N CA -1.310 51.744 53.050 0.006 0.000 0.943 112 N CB 1.097 39.587 38.487 0.005 0.000 1.080 112 N HN 0.271 nan 8.380 nan 0.000 0.477 113 P HA -0.155 nan 4.420 nan 0.000 0.216 113 P C 1.608 178.914 177.300 0.010 0.000 1.153 113 P CA 1.521 64.627 63.100 0.011 0.000 0.858 113 P CB 0.217 31.925 31.700 0.014 0.000 0.789 114 M N -1.274 118.332 119.600 0.010 0.000 2.175 114 M HA -0.108 4.371 4.480 -0.002 0.000 0.264 114 M C 1.489 177.793 176.300 0.007 0.000 1.063 114 M CA 1.583 56.888 55.300 0.009 0.000 1.119 114 M CB -1.690 30.915 32.600 0.009 0.000 1.377 114 M HN -0.028 nan 8.290 nan 0.000 0.415 115 D N 0.452 120.855 120.400 0.006 0.000 2.097 115 D HA -0.073 4.566 4.640 -0.002 0.000 0.197 115 D C 2.161 178.464 176.300 0.005 0.000 0.984 115 D CA 0.859 54.862 54.000 0.005 0.000 0.826 115 D CB -0.145 40.658 40.800 0.004 0.000 0.973 115 D HN 0.122 nan 8.370 nan 0.000 0.460 116 L N 1.441 122.668 121.223 0.006 0.000 2.051 116 L HA -0.193 4.146 4.340 -0.002 0.000 0.214 116 L C 2.251 179.125 176.870 0.006 0.000 1.076 116 L CA 1.626 56.469 54.840 0.006 0.000 0.758 116 L CB -0.727 41.336 42.059 0.007 0.000 0.890 116 L HN 0.022 nan 8.230 nan 0.000 0.433 117 K N -0.778 119.626 120.400 0.007 0.000 2.097 117 K HA -0.199 4.120 4.320 -0.002 0.000 0.205 117 K C 2.360 178.962 176.600 0.005 0.000 1.050 117 K CA 1.165 57.456 56.287 0.007 0.000 0.938 117 K CB -0.028 32.477 32.500 0.008 0.000 0.718 117 K HN 0.132 nan 8.250 nan 0.000 0.442 118 R N -0.101 120.401 120.500 0.004 0.000 2.081 118 R HA -0.102 4.237 4.340 -0.002 0.000 0.235 118 R C 2.290 178.591 176.300 0.002 0.000 1.131 118 R CA 1.740 57.841 56.100 0.002 0.000 0.960 118 R CB -0.545 29.757 30.300 0.003 0.000 0.856 118 R HN 0.389 nan 8.270 nan 0.000 0.436 119 G N 0.889 109.690 108.800 0.003 0.000 2.421 119 G HA2 -0.252 3.707 3.960 -0.002 0.000 0.216 119 G HA3 -0.252 3.707 3.960 -0.002 0.000 0.216 119 G C 1.455 176.357 174.900 0.002 0.000 1.171 119 G CA 0.942 46.044 45.100 0.002 0.000 0.775 119 G HN 0.268 nan 8.290 nan 0.000 0.543 120 I N 1.057 121.629 120.570 0.003 0.000 2.163 120 I HA -0.177 3.991 4.170 -0.002 0.000 0.243 120 I C 2.299 178.416 176.117 0.000 0.000 1.085 120 I CA 1.377 62.679 61.300 0.003 0.000 1.347 120 I CB -0.184 37.819 38.000 0.005 0.000 1.044 120 I HN 0.065 nan 8.210 nan 0.000 0.408 121 D N 0.566 120.965 120.400 -0.001 0.000 2.144 121 D HA -0.197 4.441 4.640 -0.002 0.000 0.199 121 D C 2.062 178.358 176.300 -0.006 0.000 0.984 121 D CA 1.105 55.102 54.000 -0.005 0.000 0.834 121 D CB -0.180 40.617 40.800 -0.005 0.000 0.955 121 D HN 0.301 nan 8.370 nan 0.000 0.465 122 K N 0.659 121.057 120.400 -0.003 0.000 2.001 122 K HA -0.065 4.254 4.320 -0.002 0.000 0.208 122 K C 2.069 178.667 176.600 -0.003 0.000 1.048 122 K CA 1.195 57.480 56.287 -0.003 0.000 0.932 122 K CB -0.078 32.421 32.500 -0.001 0.000 0.715 122 K HN 0.001 nan 8.250 nan 0.000 0.437 123 A N 0.756 123.576 122.820 -0.001 0.000 1.948 123 A HA -0.148 4.171 4.320 -0.002 0.000 0.220 123 A C 2.213 179.796 177.584 -0.002 0.000 1.177 123 A CA 1.877 53.914 52.037 0.000 0.000 0.636 123 A CB -0.701 18.300 19.000 0.002 0.000 0.815 123 A HN 0.214 nan 8.150 nan 0.000 0.449 124 V N -0.602 119.309 119.914 -0.005 0.000 2.427 124 V HA -0.186 3.933 4.120 -0.002 0.000 0.248 124 V C 2.691 178.777 176.094 -0.013 0.000 1.051 124 V CA 2.307 64.601 62.300 -0.010 0.000 1.048 124 V CB -1.135 30.678 31.823 -0.015 0.000 0.666 124 V HN 0.614 nan 8.190 nan 0.000 0.456 125 T N 0.284 114.830 114.554 -0.013 0.000 2.674 125 T HA -0.162 4.187 4.350 -0.002 0.000 0.265 125 T C 1.973 176.668 174.700 -0.008 0.000 1.039 125 T CA 1.800 63.892 62.100 -0.013 0.000 1.150 125 T CB -0.231 68.631 68.868 -0.011 0.000 0.864 125 T HN 0.296 nan 8.240 nan 0.000 0.427 126 V N 1.901 121.812 119.914 -0.004 0.000 2.295 126 V HA -0.159 3.960 4.120 -0.002 0.000 0.246 126 V C 2.932 179.026 176.094 0.000 0.000 1.049 126 V CA 1.672 63.972 62.300 -0.001 0.000 1.024 126 V CB -1.351 30.472 31.823 0.001 0.000 0.648 126 V HN 0.527 nan 8.190 nan 0.000 0.447 127 A N -0.059 122.761 122.820 0.000 0.000 1.908 127 A HA -0.184 4.135 4.320 -0.002 0.000 0.218 127 A C 2.387 179.971 177.584 0.001 0.000 1.181 127 A CA 2.209 54.247 52.037 0.002 0.000 0.627 127 A CB -0.773 18.229 19.000 0.003 0.000 0.818 127 A HN 0.357 nan 8.150 nan 0.000 0.445 128 V N 0.062 119.973 119.914 -0.005 0.000 2.490 128 V HA -0.263 3.856 4.120 -0.002 0.000 0.250 128 V C 2.351 178.443 176.094 -0.003 0.000 1.061 128 V CA 2.223 64.519 62.300 -0.007 0.000 1.064 128 V CB -0.847 30.965 31.823 -0.017 0.000 0.670 128 V HN 0.653 nan 8.190 nan 0.000 0.461 129 E N -0.339 119.859 120.200 -0.002 0.000 2.047 129 E HA -0.194 4.155 4.350 -0.002 0.000 0.191 129 E C 2.328 178.931 176.600 0.004 0.000 0.987 129 E CA 1.154 57.555 56.400 0.001 0.000 0.799 129 E CB -0.134 29.567 29.700 0.001 0.000 0.752 129 E HN 0.572 nan 8.360 nan 0.000 0.449 130 E N 0.822 121.026 120.200 0.006 0.000 2.077 130 E HA -0.172 4.177 4.350 -0.002 0.000 0.193 130 E C 2.305 178.911 176.600 0.011 0.000 0.989 130 E CA 0.760 57.166 56.400 0.009 0.000 0.800 130 E CB -0.191 29.515 29.700 0.011 0.000 0.746 130 E HN 0.316 nan 8.360 nan 0.000 0.452 131 L N 0.622 121.851 121.223 0.010 0.000 2.046 131 L HA -0.189 4.150 4.340 -0.002 0.000 0.208 131 L C 2.652 179.529 176.870 0.011 0.000 1.077 131 L CA 1.190 56.037 54.840 0.012 0.000 0.747 131 L CB -0.319 41.746 42.059 0.009 0.000 0.896 131 L HN 0.065 nan 8.230 nan 0.000 0.432 132 K N -0.093 120.312 120.400 0.008 0.000 2.103 132 K HA -0.181 4.138 4.320 -0.002 0.000 0.207 132 K C 2.112 178.718 176.600 0.010 0.000 1.048 132 K CA 1.377 57.668 56.287 0.008 0.000 0.930 132 K CB -0.088 32.414 32.500 0.005 0.000 0.716 132 K HN 0.308 nan 8.250 nan 0.000 0.444 133 A N 0.482 123.308 122.820 0.010 0.000 1.929 133 A HA -0.098 4.221 4.320 -0.002 0.000 0.216 133 A C 1.961 179.554 177.584 0.014 0.000 1.176 133 A CA 0.978 53.022 52.037 0.011 0.000 0.628 133 A CB -0.390 18.616 19.000 0.011 0.000 0.816 133 A HN 0.323 nan 8.150 nan 0.000 0.444 134 L N -0.156 121.077 121.223 0.016 0.000 2.291 134 L HA 0.082 4.421 4.340 -0.002 0.000 0.214 134 L C 1.392 178.274 176.870 0.020 0.000 1.120 134 L CA 0.774 55.627 54.840 0.020 0.000 0.799 134 L CB -0.257 41.816 42.059 0.023 0.000 0.925 134 L HN 0.276 nan 8.230 nan 0.000 0.446 135 S N -0.664 115.046 115.700 0.017 0.000 2.546 135 S HA 0.107 4.576 4.470 -0.002 0.000 0.290 135 S C -0.131 174.479 174.600 0.016 0.000 1.290 135 S CA -0.504 57.705 58.200 0.016 0.000 1.069 135 S CB 0.288 63.496 63.200 0.014 0.000 0.846 135 S HN 0.048 nan 8.310 nan 0.000 0.495 136 V N 9.053 128.977 119.914 0.016 0.000 2.350 136 V HA 0.388 4.507 4.120 -0.002 0.000 0.276 136 V C -1.676 174.425 176.094 0.013 0.000 1.028 136 V CA -1.768 60.541 62.300 0.015 0.000 0.860 136 V CB 1.201 33.033 31.823 0.016 0.000 0.990 136 V HN 0.804 nan 8.190 nan 0.000 0.453 137 P HA 0.054 nan 4.420 nan 0.000 0.270 137 P C -0.463 176.843 177.300 0.010 0.000 1.223 137 P CA -0.125 62.981 63.100 0.011 0.000 0.785 137 P CB 0.934 32.639 31.700 0.010 0.000 0.923 138 C N 2.658 121.964 119.300 0.010 0.000 3.164 138 C HA 0.443 4.902 4.460 -0.002 0.000 0.250 138 C C 1.271 176.266 174.990 0.008 0.000 1.151 138 C CA 0.306 59.329 59.018 0.009 0.000 1.449 138 C CB -1.201 26.545 27.740 0.009 0.000 1.825 138 C HN 0.658 nan 8.230 nan 0.000 0.478 139 S N 1.797 117.501 115.700 0.007 0.000 2.891 139 S HA 0.178 4.647 4.470 -0.002 0.000 0.247 139 S C 0.289 174.892 174.600 0.004 0.000 1.063 139 S CA 0.310 58.514 58.200 0.006 0.000 0.857 139 S CB -0.546 62.657 63.200 0.006 0.000 0.800 139 S HN 0.861 nan 8.310 nan 0.000 0.540 140 D N 2.252 122.654 120.400 0.004 0.000 2.449 140 D HA 0.121 4.760 4.640 -0.002 0.000 0.236 140 D C 0.395 176.696 176.300 0.002 0.000 1.149 140 D CA 0.145 54.147 54.000 0.003 0.000 0.878 140 D CB 0.895 41.697 40.800 0.003 0.000 1.198 140 D HN 0.182 nan 8.370 nan 0.000 0.446 141 S N 1.397 117.097 115.700 0.001 0.000 2.440 141 S HA -0.180 4.289 4.470 -0.002 0.000 0.240 141 S C 1.512 176.112 174.600 -0.001 0.000 1.014 141 S CA 1.146 59.345 58.200 -0.001 0.000 0.980 141 S CB -0.089 63.110 63.200 -0.002 0.000 0.775 141 S HN 0.440 nan 8.310 nan 0.000 0.499 142 K N 2.013 122.413 120.400 0.000 0.000 2.025 142 K HA 0.177 4.496 4.320 -0.002 0.000 0.207 142 K C 2.243 178.844 176.600 0.001 0.000 1.049 142 K CA 1.203 57.490 56.287 0.000 0.000 0.933 142 K CB -0.827 31.673 32.500 0.001 0.000 0.714 142 K HN 0.294 nan 8.250 nan 0.000 0.438 143 A N 0.990 123.812 122.820 0.002 0.000 1.858 143 A HA -0.121 4.197 4.320 -0.002 0.000 0.216 143 A C 2.232 179.817 177.584 0.002 0.000 1.190 143 A CA 1.444 53.483 52.037 0.003 0.000 0.617 143 A CB -0.769 18.234 19.000 0.004 0.000 0.827 143 A HN 0.204 nan 8.150 nan 0.000 0.443 144 I N -0.136 120.435 120.570 0.001 0.000 2.151 144 I HA -0.365 3.804 4.170 -0.002 0.000 0.243 144 I C 2.962 179.077 176.117 -0.003 0.000 1.080 144 I CA 1.352 62.652 61.300 -0.000 0.000 1.339 144 I CB -0.420 37.579 38.000 -0.001 0.000 1.039 144 I HN 0.398 nan 8.210 nan 0.000 0.409 145 A N 0.066 122.883 122.820 -0.003 0.000 1.898 145 A HA -0.230 4.089 4.320 -0.002 0.000 0.216 145 A C 2.248 179.829 177.584 -0.005 0.000 1.181 145 A CA 1.381 53.415 52.037 -0.005 0.000 0.620 145 A CB -0.577 18.420 19.000 -0.005 0.000 0.819 145 A HN 0.472 nan 8.150 nan 0.000 0.442 146 Q N -0.403 119.395 119.800 -0.002 0.000 2.096 146 Q HA -0.136 4.202 4.340 -0.002 0.000 0.204 146 Q C 2.155 178.153 176.000 -0.002 0.000 0.982 146 Q CA 1.781 57.583 55.803 -0.002 0.000 0.850 146 Q CB -0.397 28.341 28.738 0.000 0.000 0.901 146 Q HN 0.508 nan 8.270 nan 0.000 0.422 147 V N 0.434 120.348 119.914 -0.000 0.000 2.358 147 V HA -0.191 3.928 4.120 -0.002 0.000 0.246 147 V C 2.255 178.348 176.094 -0.002 0.000 1.047 147 V CA 1.927 64.227 62.300 0.001 0.000 1.035 147 V CB -1.246 30.579 31.823 0.004 0.000 0.658 147 V HN 0.527 nan 8.190 nan 0.000 0.452 148 G N 0.460 109.257 108.800 -0.005 0.000 2.446 148 G HA2 -0.337 3.622 3.960 -0.002 0.000 0.217 148 G HA3 -0.337 3.622 3.960 -0.002 0.000 0.217 148 G C 1.842 176.735 174.900 -0.011 0.000 1.168 148 G CA 1.938 47.032 45.100 -0.011 0.000 0.771 148 G HN 0.568 nan 8.290 nan 0.000 0.551 149 T N -0.426 114.122 114.554 -0.009 0.000 2.777 149 T HA 0.019 4.368 4.350 -0.002 0.000 0.266 149 T C 2.406 177.101 174.700 -0.008 0.000 1.040 149 T CA 1.077 63.171 62.100 -0.009 0.000 1.141 149 T CB -0.294 68.569 68.868 -0.008 0.000 0.868 149 T HN 0.245 nan 8.240 nan 0.000 0.444 150 I N 1.654 122.220 120.570 -0.006 0.000 2.163 150 I HA -0.196 3.973 4.170 -0.002 0.000 0.243 150 I C 2.913 179.027 176.117 -0.005 0.000 1.085 150 I CA 1.624 62.920 61.300 -0.006 0.000 1.347 150 I CB -0.511 37.487 38.000 -0.004 0.000 1.044 150 I HN 0.330 nan 8.210 nan 0.000 0.408 151 S N 0.703 116.401 115.700 -0.004 0.000 2.402 151 S HA -0.038 4.431 4.470 -0.002 0.000 0.229 151 S C 1.718 176.315 174.600 -0.006 0.000 1.021 151 S CA 1.078 59.277 58.200 -0.002 0.000 0.974 151 S CB -0.221 62.979 63.200 0.000 0.000 0.800 151 S HN 0.519 nan 8.310 nan 0.000 0.484 152 A N 1.560 124.374 122.820 -0.010 0.000 2.503 152 A HA 0.286 4.604 4.320 -0.002 0.000 0.263 152 A C 0.654 178.232 177.584 -0.010 0.000 1.360 152 A CA -0.324 51.705 52.037 -0.012 0.000 0.969 152 A CB -0.686 18.304 19.000 -0.016 0.000 1.000 152 A HN 0.374 nan 8.150 nan 0.000 0.530 153 N N 0.125 118.820 118.700 -0.008 0.000 2.738 153 N HA -0.194 4.545 4.740 -0.002 0.000 0.249 153 N C 0.061 175.565 175.510 -0.010 0.000 1.047 153 N CA 1.128 54.173 53.050 -0.009 0.000 0.707 153 N CB -1.584 36.898 38.487 -0.009 0.000 0.937 153 N HN 0.596 nan 8.380 nan 0.000 0.545 154 S N -1.194 114.500 115.700 -0.010 0.000 3.748 154 S HA -0.210 4.259 4.470 -0.002 0.000 0.329 154 S C -0.374 174.220 174.600 -0.009 0.000 1.104 154 S CA 0.867 59.061 58.200 -0.009 0.000 0.954 154 S CB -0.826 62.368 63.200 -0.010 0.000 0.910 154 S HN 0.675 nan 8.310 nan 0.000 0.494 155 D N 1.404 121.798 120.400 -0.010 0.000 2.411 155 D HA 0.348 4.986 4.640 -0.002 0.000 0.225 155 D C 1.175 177.469 176.300 -0.010 0.000 1.156 155 D CA -0.348 53.646 54.000 -0.010 0.000 0.874 155 D CB 0.882 41.675 40.800 -0.011 0.000 1.034 155 D HN 0.550 nan 8.370 nan 0.000 0.502 156 E N 1.599 121.794 120.200 -0.009 0.000 2.171 156 E HA -0.226 4.123 4.350 -0.002 0.000 0.197 156 E C 1.182 177.776 176.600 -0.010 0.000 0.997 156 E CA 1.742 58.136 56.400 -0.009 0.000 0.810 156 E CB -0.373 29.322 29.700 -0.007 0.000 0.738 156 E HN 0.330 nan 8.360 nan 0.000 0.467 157 T N 0.227 114.774 114.554 -0.010 0.000 2.777 157 T HA -0.092 4.257 4.350 -0.002 0.000 0.266 157 T C 1.966 176.657 174.700 -0.014 0.000 1.040 157 T CA 1.347 63.440 62.100 -0.011 0.000 1.141 157 T CB -0.388 68.473 68.868 -0.011 0.000 0.868 157 T HN 0.071 nan 8.240 nan 0.000 0.444 158 V N 1.582 121.486 119.914 -0.016 0.000 2.358 158 V HA -0.081 4.038 4.120 -0.002 0.000 0.246 158 V C 2.911 178.993 176.094 -0.020 0.000 1.047 158 V CA 1.939 64.227 62.300 -0.020 0.000 1.035 158 V CB -1.411 30.399 31.823 -0.022 0.000 0.658 158 V HN 0.599 nan 8.190 nan 0.000 0.452 159 G N -0.314 108.477 108.800 -0.016 0.000 2.440 159 G HA2 -0.277 3.682 3.960 -0.002 0.000 0.218 159 G HA3 -0.277 3.682 3.960 -0.002 0.000 0.218 159 G C 1.671 176.563 174.900 -0.013 0.000 1.154 159 G CA 1.036 46.128 45.100 -0.014 0.000 0.767 159 G HN 0.462 nan 8.290 nan 0.000 0.552 160 K N -0.210 120.183 120.400 -0.012 0.000 2.009 160 K HA 0.032 4.351 4.320 -0.002 0.000 0.210 160 K C 2.537 179.129 176.600 -0.013 0.000 1.049 160 K CA 0.934 57.214 56.287 -0.011 0.000 0.929 160 K CB -0.356 32.138 32.500 -0.010 0.000 0.714 160 K HN 0.247 nan 8.250 nan 0.000 0.440 161 L N 0.879 122.092 121.223 -0.016 0.000 1.990 161 L HA -0.276 4.063 4.340 -0.002 0.000 0.213 161 L C 2.314 179.171 176.870 -0.021 0.000 1.072 161 L CA 1.032 55.860 54.840 -0.019 0.000 0.755 161 L CB -0.566 41.479 42.059 -0.023 0.000 0.889 161 L HN 0.217 nan 8.230 nan 0.000 0.432 162 I N 0.201 120.757 120.570 -0.025 0.000 2.099 162 I HA -0.307 3.862 4.170 -0.002 0.000 0.239 162 I C 2.883 178.989 176.117 -0.018 0.000 1.066 162 I CA 1.873 63.157 61.300 -0.026 0.000 1.324 162 I CB -1.812 36.171 38.000 -0.028 0.000 1.037 162 I HN 0.228 nan 8.210 nan 0.000 0.401 163 A N 0.408 123.219 122.820 -0.014 0.000 1.908 163 A HA -0.234 4.085 4.320 -0.002 0.000 0.218 163 A C 2.279 179.857 177.584 -0.009 0.000 1.181 163 A CA 1.889 53.920 52.037 -0.009 0.000 0.627 163 A CB -0.712 18.283 19.000 -0.008 0.000 0.818 163 A HN 0.544 nan 8.150 nan 0.000 0.445 164 E N -0.420 119.774 120.200 -0.010 0.000 2.047 164 E HA -0.087 4.262 4.350 -0.002 0.000 0.191 164 E C 2.398 178.992 176.600 -0.010 0.000 0.987 164 E CA 0.927 57.322 56.400 -0.009 0.000 0.799 164 E CB -0.307 29.387 29.700 -0.010 0.000 0.752 164 E HN 0.619 nan 8.360 nan 0.000 0.449 165 A N 1.145 123.957 122.820 -0.013 0.000 1.877 165 A HA -0.210 4.109 4.320 -0.002 0.000 0.216 165 A C 2.164 179.742 177.584 -0.010 0.000 1.186 165 A CA 1.475 53.504 52.037 -0.013 0.000 0.620 165 A CB -0.502 18.487 19.000 -0.019 0.000 0.822 165 A HN 0.169 nan 8.150 nan 0.000 0.443 166 M N -0.882 118.712 119.600 -0.010 0.000 2.159 166 M HA -0.184 4.295 4.480 -0.002 0.000 0.263 166 M C 1.871 178.169 176.300 -0.004 0.000 1.063 166 M CA 2.159 57.456 55.300 -0.006 0.000 1.110 166 M CB -0.267 32.330 32.600 -0.005 0.000 1.374 166 M HN 0.646 nan 8.290 nan 0.000 0.411 167 D N -0.118 120.279 120.400 -0.005 0.000 2.149 167 D HA -0.181 4.457 4.640 -0.002 0.000 0.201 167 D C 1.849 178.147 176.300 -0.003 0.000 0.972 167 D CA 1.165 55.163 54.000 -0.003 0.000 0.835 167 D CB 0.072 40.870 40.800 -0.004 0.000 0.966 167 D HN 0.137 nan 8.370 nan 0.000 0.476 168 K N -0.852 119.545 120.400 -0.005 0.000 2.486 168 K HA 0.079 4.397 4.320 -0.002 0.000 0.194 168 K C 0.676 177.274 176.600 -0.004 0.000 1.033 168 K CA 0.289 56.574 56.287 -0.004 0.000 1.004 168 K CB 0.466 32.963 32.500 -0.006 0.000 0.798 168 K HN 0.096 nan 8.250 nan 0.000 0.495 169 V N -0.738 119.174 119.914 -0.003 0.000 3.509 169 V HA 0.254 4.373 4.120 -0.002 0.000 0.286 169 V C -0.513 175.581 176.094 0.000 0.000 1.618 169 V CA 0.441 62.740 62.300 -0.002 0.000 1.088 169 V CB 0.849 32.670 31.823 -0.002 0.000 0.909 169 V HN 0.436 nan 8.190 nan 0.000 0.429 170 G N 1.038 109.838 108.800 -0.000 0.000 2.692 170 G HA2 -0.166 3.793 3.960 -0.002 0.000 0.686 170 G HA3 -0.166 3.793 3.960 -0.002 0.000 0.686 170 G C 0.059 174.961 174.900 0.003 0.000 1.243 170 G CA 0.073 45.173 45.100 0.002 0.000 0.782 170 G HN 0.263 nan 8.290 nan 0.000 0.625 171 K N 0.044 120.446 120.400 0.004 0.000 2.283 171 K HA -0.035 4.284 4.320 -0.002 0.000 0.202 171 K C 1.270 177.875 176.600 0.009 0.000 1.048 171 K CA 1.455 57.745 56.287 0.005 0.000 0.948 171 K CB 0.088 32.592 32.500 0.006 0.000 0.742 171 K HN 0.504 nan 8.250 nan 0.000 0.458 172 E N 0.333 120.538 120.200 0.009 0.000 2.558 172 E HA 0.100 4.448 4.350 -0.002 0.000 0.205 172 E C 0.491 177.098 176.600 0.012 0.000 1.006 172 E CA -0.074 56.334 56.400 0.012 0.000 0.961 172 E CB 0.877 30.584 29.700 0.012 0.000 1.044 172 E HN 0.205 nan 8.360 nan 0.000 0.465 173 G N 0.738 109.543 108.800 0.009 0.000 2.562 173 G HA2 0.259 4.218 3.960 -0.002 0.000 0.275 173 G HA3 0.259 4.218 3.960 -0.002 0.000 0.275 173 G C -0.300 174.605 174.900 0.008 0.000 1.196 173 G CA -0.450 44.654 45.100 0.008 0.000 0.908 173 G HN 0.091 nan 8.290 nan 0.000 0.524 174 V N 1.152 121.070 119.914 0.007 0.000 2.432 174 V HA 0.592 4.711 4.120 -0.002 0.000 0.271 174 V C -0.261 175.833 176.094 -0.000 0.000 1.046 174 V CA -0.509 61.794 62.300 0.005 0.000 0.945 174 V CB 0.031 31.857 31.823 0.005 0.000 0.992 174 V HN 0.435 nan 8.190 nan 0.000 0.471 175 I N 6.608 127.177 120.570 -0.003 0.000 2.498 175 I HA 0.522 4.691 4.170 -0.002 0.000 0.290 175 I C 0.160 176.267 176.117 -0.017 0.000 1.032 175 I CA -0.395 60.897 61.300 -0.013 0.000 1.073 175 I CB 2.439 40.427 38.000 -0.021 0.000 1.251 175 I HN 0.754 nan 8.210 nan 0.000 0.426 176 T N 2.578 117.120 114.554 -0.020 0.000 2.942 176 T HA 0.794 5.143 4.350 -0.002 0.000 0.289 176 T C -0.657 174.025 174.700 -0.031 0.000 1.044 176 T CA -0.774 61.313 62.100 -0.022 0.000 1.023 176 T CB 2.129 70.987 68.868 -0.016 0.000 1.123 176 T HN 0.201 nan 8.240 nan 0.000 0.512 177 V N 1.517 121.412 119.914 -0.032 0.000 2.487 177 V HA 0.589 4.708 4.120 -0.002 0.000 0.298 177 V C -0.346 175.734 176.094 -0.024 0.000 1.028 177 V CA -0.702 61.577 62.300 -0.035 0.000 0.860 177 V CB 1.431 33.223 31.823 -0.051 0.000 0.991 177 V HN 1.018 nan 8.190 nan 0.000 0.427 178 E N 1.618 121.805 120.200 -0.021 0.000 2.423 178 E HA 0.426 4.775 4.350 -0.002 0.000 0.269 178 E C -1.505 175.086 176.600 -0.015 0.000 0.948 178 E CA -1.077 55.313 56.400 -0.016 0.000 0.802 178 E CB 1.781 31.471 29.700 -0.015 0.000 1.339 178 E HN 0.578 nan 8.360 nan 0.000 0.445 179 D N 0.712 121.105 120.400 -0.013 0.000 2.414 179 D HA 0.196 4.835 4.640 -0.002 0.000 0.242 179 D C 0.062 176.355 176.300 -0.012 0.000 1.129 179 D CA 0.280 54.273 54.000 -0.011 0.000 0.885 179 D CB 1.079 41.873 40.800 -0.009 0.000 1.198 179 D HN 0.484 nan 8.370 nan 0.000 0.437 180 G N -0.325 108.468 108.800 -0.011 0.000 2.537 180 G HA2 0.293 4.251 3.960 -0.002 0.000 0.273 180 G HA3 0.293 4.251 3.960 -0.002 0.000 0.273 180 G C 0.912 175.807 174.900 -0.009 0.000 1.189 180 G CA -0.356 44.737 45.100 -0.011 0.000 0.881 180 G HN 0.444 nan 8.290 nan 0.000 0.535 181 T N -2.501 112.048 114.554 -0.009 0.000 3.086 181 T HA 0.492 4.841 4.350 -0.002 0.000 0.250 181 T C 1.084 175.780 174.700 -0.007 0.000 1.074 181 T CA 0.685 62.780 62.100 -0.008 0.000 0.988 181 T CB 0.334 69.197 68.868 -0.008 0.000 0.988 181 T HN 1.178 nan 8.240 nan 0.000 0.530 182 G N 0.774 109.570 108.800 -0.007 0.000 2.619 182 G HA2 0.406 4.365 3.960 -0.002 0.000 0.146 182 G HA3 0.406 4.365 3.960 -0.002 0.000 0.146 182 G C -0.201 174.695 174.900 -0.007 0.000 1.192 182 G CA -0.129 44.967 45.100 -0.006 0.000 1.063 182 G HN 0.122 nan 8.290 nan 0.000 0.538 183 L N -0.006 121.213 121.223 -0.006 0.000 2.127 183 L HA 0.398 4.737 4.340 -0.002 0.000 0.203 183 L C 1.041 177.907 176.870 -0.007 0.000 1.080 183 L CA 1.202 56.038 54.840 -0.006 0.000 0.768 183 L CB -0.363 41.692 42.059 -0.006 0.000 0.924 183 L HN 0.347 nan 8.230 nan 0.000 0.444 184 Q N 1.510 121.306 119.800 -0.007 0.000 2.327 184 Q HA 0.106 4.445 4.340 -0.002 0.000 0.254 184 Q C -0.764 175.230 176.000 -0.009 0.000 0.952 184 Q CA 0.010 55.808 55.803 -0.008 0.000 0.884 184 Q CB 0.546 29.279 28.738 -0.007 0.000 1.224 184 Q HN 0.304 nan 8.270 nan 0.000 0.422 185 D N 1.727 122.121 120.400 -0.010 0.000 2.313 185 D HA 0.193 4.832 4.640 -0.002 0.000 0.247 185 D C -0.105 176.189 176.300 -0.011 0.000 1.094 185 D CA 0.036 54.029 54.000 -0.011 0.000 0.925 185 D CB 1.090 41.883 40.800 -0.013 0.000 1.188 185 D HN 0.256 nan 8.370 nan 0.000 0.430 186 E N 0.602 120.795 120.200 -0.012 0.000 2.312 186 E HA 0.563 4.912 4.350 -0.002 0.000 0.267 186 E C -0.972 175.621 176.600 -0.013 0.000 0.894 186 E CA -0.953 55.441 56.400 -0.011 0.000 0.773 186 E CB 2.728 32.422 29.700 -0.011 0.000 1.241 186 E HN 0.155 nan 8.360 nan 0.000 0.432 187 L N 2.393 123.609 121.223 -0.012 0.000 2.516 187 L HA 0.446 4.785 4.340 -0.002 0.000 0.267 187 L C -2.071 174.793 176.870 -0.010 0.000 0.957 187 L CA -0.324 54.509 54.840 -0.012 0.000 0.860 187 L CB 1.539 43.590 42.059 -0.012 0.000 1.265 187 L HN 0.487 nan 8.230 nan 0.000 0.403 188 D N 4.371 124.765 120.400 -0.010 0.000 2.970 188 D HA 0.305 4.944 4.640 -0.002 0.000 0.230 188 D C -0.892 175.403 176.300 -0.009 0.000 1.276 188 D CA -0.390 53.605 54.000 -0.009 0.000 0.910 188 D CB 1.929 42.724 40.800 -0.009 0.000 1.590 188 D HN 0.301 nan 8.370 nan 0.000 0.551 189 V N 1.373 121.283 119.914 -0.007 0.000 2.637 189 V HA 0.366 4.485 4.120 -0.002 0.000 0.296 189 V C 0.527 176.618 176.094 -0.005 0.000 1.046 189 V CA -0.385 61.911 62.300 -0.006 0.000 1.066 189 V CB 1.264 33.084 31.823 -0.004 0.000 0.968 189 V HN 0.568 nan 8.190 nan 0.000 0.483 190 V N 3.394 123.306 119.914 -0.005 0.000 3.130 190 V HA 0.536 4.655 4.120 -0.002 0.000 0.310 190 V C -0.427 175.666 176.094 -0.001 0.000 1.158 190 V CA -0.879 61.418 62.300 -0.004 0.000 1.029 190 V CB 2.449 34.267 31.823 -0.007 0.000 1.057 190 V HN 0.964 nan 8.190 nan 0.000 0.436 191 E N 1.738 121.937 120.200 -0.001 0.000 2.328 191 E HA 0.542 4.891 4.350 -0.002 0.000 0.265 191 E C 0.077 176.681 176.600 0.006 0.000 1.057 191 E CA 1.275 57.677 56.400 0.003 0.000 0.916 191 E CB 0.457 30.158 29.700 0.003 0.000 0.993 191 E HN 1.025 nan 8.360 nan 0.000 0.446 192 G N 2.751 111.558 108.800 0.012 0.000 2.619 192 G HA2 0.601 4.560 3.960 -0.002 0.000 0.305 192 G HA3 0.601 4.560 3.960 -0.002 0.000 0.305 192 G C -1.401 173.518 174.900 0.031 0.000 1.330 192 G CA -0.609 44.502 45.100 0.018 0.000 0.789 192 G HN 0.513 nan 8.290 nan 0.000 0.487 193 M N -0.436 119.190 119.600 0.043 0.000 2.732 193 M HA 0.606 5.085 4.480 -0.002 0.000 0.272 193 M C -2.421 173.918 176.300 0.066 0.000 1.203 193 M CA -0.659 54.684 55.300 0.071 0.000 0.841 193 M CB 2.391 35.060 32.600 0.114 0.000 1.685 193 M HN 0.752 nan 8.290 nan 0.000 0.492 194 Q N 2.938 122.788 119.800 0.084 0.000 2.284 194 Q HA 0.638 4.977 4.340 -0.002 0.000 0.269 194 Q C -2.291 173.771 176.000 0.105 0.000 1.026 194 Q CA -0.653 55.152 55.803 0.004 0.000 0.831 194 Q CB 2.119 30.837 28.738 -0.033 0.000 1.322 194 Q HN 0.595 nan 8.270 nan 0.000 0.419 195 F N -0.005 119.942 119.950 -0.005 0.000 2.588 195 F HA 0.541 5.067 4.527 -0.002 0.000 0.314 195 F C -0.587 175.209 175.800 -0.008 0.000 1.069 195 F CA -1.176 56.821 58.000 -0.004 0.000 0.931 195 F CB 1.235 40.234 39.000 -0.002 0.000 1.260 195 F HN 0.299 nan 8.300 nan 0.000 0.465 196 D N 3.630 124.136 120.400 0.176 0.000 2.545 196 D HA 0.171 4.810 4.640 -0.002 0.000 0.227 196 D C -0.307 176.064 176.300 0.119 0.000 1.150 196 D CA 0.281 54.327 54.000 0.076 0.000 1.046 196 D CB 0.019 40.859 40.800 0.067 0.000 1.098 196 D HN 0.326 nan 8.370 nan 0.000 0.502 197 R N 0.751 121.284 120.500 0.055 0.000 2.512 197 R HA 0.420 4.759 4.340 -0.002 0.000 0.291 197 R C 0.195 176.455 176.300 -0.067 0.000 1.097 197 R CA -0.654 55.500 56.100 0.090 0.000 0.940 197 R CB 1.967 32.480 30.300 0.354 0.000 1.198 197 R HN 0.268 nan 8.270 nan 0.000 0.429 198 G N 1.289 110.029 108.800 -0.099 0.000 2.557 198 G HA2 0.416 4.375 3.960 -0.002 0.000 0.302 198 G HA3 0.416 4.375 3.960 -0.002 0.000 0.302 198 G C -0.567 174.256 174.900 -0.128 0.000 1.311 198 G CA -0.483 44.466 45.100 -0.252 0.000 1.030 198 G HN 0.428 nan 8.290 nan 0.000 0.509 199 Y N -0.843 119.502 120.300 0.075 0.000 2.497 199 Y HA 0.328 4.877 4.550 -0.002 0.000 0.334 199 Y C 1.346 177.370 175.900 0.206 0.000 1.199 199 Y CA -1.122 57.071 58.100 0.155 0.000 1.425 199 Y CB 0.258 38.858 38.460 0.233 0.000 1.291 199 Y HN 0.213 nan 8.280 nan 0.000 0.562 200 L N 1.303 122.828 121.223 0.504 0.000 2.109 200 L HA -0.052 4.287 4.340 -0.002 0.000 0.207 200 L C 1.130 178.204 176.870 0.340 0.000 1.086 200 L CA 1.483 56.550 54.840 0.377 0.000 0.760 200 L CB -0.195 42.065 42.059 0.335 0.000 0.910 200 L HN 0.741 nan 8.230 nan 0.000 0.437 201 S N -1.493 114.423 115.700 0.359 0.000 2.502 201 S HA 0.362 4.831 4.470 -0.002 0.000 0.304 201 S C -2.016 172.525 174.600 -0.098 0.000 1.097 201 S CA -1.518 56.663 58.200 -0.032 0.000 1.045 201 S CB 1.679 64.543 63.200 -0.561 0.000 1.019 201 S HN -0.199 nan 8.310 nan 0.000 0.481 202 P HA -0.027 nan 4.420 nan 0.000 0.222 202 P C 0.157 177.251 177.300 -0.344 0.000 1.147 202 P CA 0.854 63.768 63.100 -0.311 0.000 0.790 202 P CB -0.053 31.633 31.700 -0.024 0.000 0.780 203 Y N -2.777 117.281 120.300 -0.404 0.000 2.619 203 Y HA 0.019 4.568 4.550 -0.002 0.000 0.308 203 Y C 1.385 177.089 175.900 -0.326 0.000 1.192 203 Y CA 0.300 58.190 58.100 -0.351 0.000 1.319 203 Y CB -1.196 37.059 38.460 -0.343 0.000 1.030 203 Y HN -0.029 nan 8.280 nan 0.000 0.517 204 F N -0.690 119.174 119.950 -0.143 0.000 2.776 204 F HA 0.121 4.647 4.527 -0.002 0.000 0.300 204 F C 0.959 176.657 175.800 -0.171 0.000 1.116 204 F CA -0.796 57.129 58.000 -0.124 0.000 1.375 204 F CB -0.174 38.773 39.000 -0.088 0.000 1.109 204 F HN -0.184 nan 8.300 nan 0.000 0.585 205 I N 1.447 121.941 120.570 -0.125 0.000 2.821 205 I HA -0.164 4.004 4.170 -0.002 0.000 0.294 205 I C 0.801 176.897 176.117 -0.034 0.000 1.210 205 I CA 0.448 61.679 61.300 -0.115 0.000 1.430 205 I CB -0.590 37.302 38.000 -0.180 0.000 1.356 205 I HN 0.129 nan 8.210 nan 0.000 0.563 206 N N 4.671 123.370 118.700 -0.002 0.000 2.681 206 N HA 0.187 4.926 4.740 -0.002 0.000 0.311 206 N C 0.959 176.462 175.510 -0.012 0.000 1.303 206 N CA -0.509 52.544 53.050 0.004 0.000 0.926 206 N CB 0.681 39.179 38.487 0.018 0.000 1.136 206 N HN 0.210 nan 8.380 nan 0.000 0.592 207 K N 0.318 120.713 120.400 -0.008 0.000 2.107 207 K HA -0.080 4.239 4.320 -0.002 0.000 0.211 207 K C -1.636 174.954 176.600 -0.016 0.000 1.049 207 K CA 1.250 57.528 56.287 -0.015 0.000 0.927 207 K CB -1.318 31.177 32.500 -0.008 0.000 0.714 207 K HN 0.569 nan 8.250 nan 0.000 0.452 208 P HA -0.041 nan 4.420 nan 0.000 0.259 208 P C -0.718 176.577 177.300 -0.009 0.000 1.211 208 P CA 0.409 63.508 63.100 -0.001 0.000 0.810 208 P CB 0.929 32.637 31.700 0.013 0.000 0.815 209 E N 1.300 121.489 120.200 -0.019 0.000 2.331 209 E HA -0.141 4.208 4.350 -0.002 0.000 0.199 209 E C 1.608 178.197 176.600 -0.018 0.000 1.008 209 E CA 1.515 57.897 56.400 -0.031 0.000 0.843 209 E CB -0.862 28.816 29.700 -0.037 0.000 0.761 209 E HN 0.546 nan 8.360 nan 0.000 0.507 210 T N -2.276 112.277 114.554 -0.001 0.000 3.219 210 T HA 0.097 4.446 4.350 -0.002 0.000 0.264 210 T C 1.473 176.185 174.700 0.021 0.000 1.178 210 T CA 0.384 62.490 62.100 0.010 0.000 1.057 210 T CB -0.404 68.479 68.868 0.024 0.000 0.919 210 T HN 0.302 nan 8.240 nan 0.000 0.545 211 G N 0.161 108.976 108.800 0.024 0.000 2.182 211 G HA2 0.126 4.085 3.960 -0.002 0.000 0.248 211 G HA3 0.126 4.085 3.960 -0.002 0.000 0.248 211 G C 0.070 175.061 174.900 0.150 0.000 1.042 211 G CA -0.189 44.949 45.100 0.064 0.000 0.775 211 G HN 1.188 nan 8.290 nan 0.000 0.501 212 A N -1.737 121.150 122.820 0.112 0.000 2.483 212 A HA 1.039 5.358 4.320 -0.002 0.000 0.286 212 A C -0.305 177.346 177.584 0.112 0.000 1.207 212 A CA -0.165 51.961 52.037 0.147 0.000 0.764 212 A CB 2.309 21.356 19.000 0.078 0.000 1.341 212 A HN 1.856 nan 8.150 nan 0.000 0.428 213 V N 0.174 120.155 119.914 0.112 0.000 2.569 213 V HA 0.677 4.796 4.120 -0.002 0.000 0.301 213 V C -1.441 174.675 176.094 0.038 0.000 1.044 213 V CA -0.304 62.039 62.300 0.072 0.000 0.874 213 V CB 1.466 33.347 31.823 0.096 0.000 1.002 213 V HN 0.925 nan 8.190 nan 0.000 0.424 214 E N 5.397 125.609 120.200 0.020 0.000 2.191 214 E HA 0.716 5.065 4.350 -0.002 0.000 0.278 214 E C -1.124 175.475 176.600 -0.002 0.000 0.972 214 E CA -0.240 56.162 56.400 0.005 0.000 0.804 214 E CB 1.927 31.628 29.700 0.002 0.000 1.110 214 E HN 0.758 nan 8.360 nan 0.000 0.394 215 L N 2.944 124.161 121.223 -0.011 0.000 2.406 215 L HA 0.406 4.745 4.340 -0.002 0.000 0.270 215 L C -0.622 176.233 176.870 -0.025 0.000 0.982 215 L CA -0.886 53.944 54.840 -0.016 0.000 0.843 215 L CB 1.721 43.768 42.059 -0.019 0.000 1.225 215 L HN 0.378 nan 8.230 nan 0.000 0.412 216 E N 1.471 121.655 120.200 -0.026 0.000 2.259 216 E HA 0.242 4.591 4.350 -0.002 0.000 0.281 216 E C 0.201 176.766 176.600 -0.058 0.000 1.037 216 E CA 0.164 56.542 56.400 -0.036 0.000 0.854 216 E CB 0.916 30.599 29.700 -0.029 0.000 1.051 216 E HN 0.522 nan 8.360 nan 0.000 0.409 217 S N 2.701 118.354 115.700 -0.079 0.000 3.550 217 S HA -0.139 4.330 4.470 -0.002 0.000 0.372 217 S C -2.217 172.274 174.600 -0.181 0.000 0.966 217 S CA 0.467 58.587 58.200 -0.133 0.000 1.229 217 S CB -1.530 61.586 63.200 -0.139 0.000 0.917 217 S HN 0.483 nan 8.310 nan 0.000 0.496 218 P HA 0.423 nan 4.420 nan 0.000 0.276 218 P C -0.302 176.925 177.300 -0.121 0.000 1.244 218 P CA -0.506 62.542 63.100 -0.086 0.000 0.801 218 P CB 0.487 32.172 31.700 -0.025 0.000 1.006 219 F N 1.265 121.213 119.950 -0.003 0.000 2.391 219 F HA 0.250 4.776 4.527 -0.002 0.000 0.359 219 F C 0.698 176.498 175.800 -0.000 0.000 1.122 219 F CA -0.582 57.418 58.000 -0.000 0.000 1.120 219 F CB 0.413 39.413 39.000 -0.000 0.000 1.142 219 F HN 0.048 nan 8.300 nan 0.000 0.483 220 I N 5.897 126.600 120.570 0.222 0.000 2.352 220 I HA 0.140 4.309 4.170 -0.002 0.000 0.290 220 I C -0.338 175.848 176.117 0.115 0.000 1.036 220 I CA -0.768 60.611 61.300 0.132 0.000 1.336 220 I CB 0.811 38.872 38.000 0.101 0.000 1.407 220 I HN 0.306 nan 8.210 nan 0.000 0.497 221 L N 8.648 129.917 121.223 0.076 0.000 2.276 221 L HA 0.477 4.816 4.340 -0.002 0.000 0.286 221 L C -0.910 175.981 176.870 0.034 0.000 1.024 221 L CA -0.268 54.597 54.840 0.042 0.000 0.826 221 L CB 0.897 42.970 42.059 0.024 0.000 1.211 221 L HN 0.354 nan 8.230 nan 0.000 0.422 222 L N 6.240 127.477 121.223 0.025 0.000 2.262 222 L HA 0.814 5.153 4.340 -0.002 0.000 0.288 222 L C 0.017 176.890 176.870 0.004 0.000 1.035 222 L CA -0.047 54.801 54.840 0.013 0.000 0.820 222 L CB 1.304 43.367 42.059 0.006 0.000 1.204 222 L HN 0.769 nan 8.230 nan 0.000 0.424 223 A N 1.639 124.462 122.820 0.004 0.000 2.385 223 A HA 0.526 4.844 4.320 -0.002 0.000 0.290 223 A C 0.077 177.662 177.584 0.003 0.000 1.094 223 A CA -0.624 51.415 52.037 0.003 0.000 0.729 223 A CB 0.716 19.720 19.000 0.007 0.000 1.194 223 A HN 0.722 nan 8.150 nan 0.000 0.442 224 D N 2.078 122.477 120.400 -0.002 0.000 2.336 224 D HA -0.019 4.620 4.640 -0.002 0.000 0.229 224 D C 0.449 176.754 176.300 0.008 0.000 1.061 224 D CA 0.303 54.303 54.000 -0.001 0.000 0.875 224 D CB 0.188 40.983 40.800 -0.008 0.000 0.904 224 D HN 0.526 nan 8.370 nan 0.000 0.525 225 K N 0.699 121.105 120.400 0.010 0.000 2.098 225 K HA 0.209 4.528 4.320 -0.002 0.000 0.244 225 K C -0.344 176.268 176.600 0.020 0.000 1.014 225 K CA -0.687 55.609 56.287 0.014 0.000 0.917 225 K CB 0.902 33.408 32.500 0.011 0.000 1.072 225 K HN -0.228 nan 8.250 nan 0.000 0.477 226 K N 3.154 123.567 120.400 0.022 0.000 2.264 226 K HA 0.273 4.592 4.320 -0.002 0.000 0.277 226 K C -0.552 176.063 176.600 0.025 0.000 1.067 226 K CA -0.598 55.705 56.287 0.027 0.000 0.900 226 K CB 0.705 33.221 32.500 0.026 0.000 1.124 226 K HN 0.411 nan 8.250 nan 0.000 0.469 227 I N 3.489 124.077 120.570 0.030 0.000 2.308 227 I HA 0.001 4.170 4.170 -0.002 0.000 0.293 227 I C 1.201 177.338 176.117 0.033 0.000 1.078 227 I CA 0.191 61.509 61.300 0.029 0.000 1.292 227 I CB 0.277 38.296 38.000 0.032 0.000 1.423 227 I HN 0.584 nan 8.210 nan 0.000 0.493 228 S N 3.682 119.397 115.700 0.025 0.000 2.506 228 S HA 0.152 4.621 4.470 -0.002 0.000 0.219 228 S C 0.717 175.328 174.600 0.019 0.000 1.031 228 S CA -0.267 57.947 58.200 0.023 0.000 0.911 228 S CB 0.424 63.635 63.200 0.017 0.000 0.812 228 S HN 0.645 nan 8.310 nan 0.000 0.497 229 N N 0.893 119.603 118.700 0.017 0.000 2.269 229 N HA 0.391 5.129 4.740 -0.002 0.000 0.304 229 N C 0.432 175.951 175.510 0.016 0.000 1.072 229 N CA -0.571 52.487 53.050 0.014 0.000 0.802 229 N CB 1.801 40.293 38.487 0.009 0.000 1.348 229 N HN 0.133 nan 8.380 nan 0.000 0.484 230 I N 1.598 122.177 120.570 0.015 0.000 2.617 230 I HA 0.074 4.243 4.170 -0.002 0.000 0.256 230 I C 2.034 178.157 176.117 0.010 0.000 1.167 230 I CA 0.654 61.964 61.300 0.016 0.000 1.469 230 I CB -0.369 37.641 38.000 0.018 0.000 1.098 230 I HN 0.424 nan 8.210 nan 0.000 0.436 231 R N 1.773 122.278 120.500 0.007 0.000 2.168 231 R HA -0.260 4.079 4.340 -0.002 0.000 0.242 231 R C 1.798 178.100 176.300 0.002 0.000 1.123 231 R CA 2.475 58.578 56.100 0.004 0.000 0.928 231 R CB -0.881 29.421 30.300 0.003 0.000 0.873 231 R HN 0.626 nan 8.270 nan 0.000 0.434 232 E N 0.007 120.209 120.200 0.003 0.000 2.485 232 E HA -0.083 4.266 4.350 -0.002 0.000 0.194 232 E C 1.309 177.908 176.600 -0.002 0.000 1.098 232 E CA 0.706 57.106 56.400 0.000 0.000 0.878 232 E CB -0.029 29.671 29.700 0.001 0.000 0.939 232 E HN 0.406 nan 8.360 nan 0.000 0.503 233 M N -0.358 119.242 119.600 0.000 0.000 2.251 233 M HA 0.247 4.726 4.480 -0.002 0.000 0.308 233 M C 0.885 177.182 176.300 -0.005 0.000 0.967 233 M CA 0.084 55.383 55.300 -0.002 0.000 1.103 233 M CB 0.361 32.965 32.600 0.006 0.000 1.815 233 M HN 0.186 nan 8.290 nan 0.000 0.623 234 L N 1.237 122.458 121.223 -0.002 0.000 2.021 234 L HA -0.200 4.138 4.340 -0.002 0.000 0.215 234 L C -0.812 176.051 176.870 -0.011 0.000 1.074 234 L CA 1.815 56.654 54.840 -0.003 0.000 0.760 234 L CB -2.219 39.839 42.059 -0.001 0.000 0.889 234 L HN 0.226 nan 8.230 nan 0.000 0.433 235 P HA -0.163 nan 4.420 nan 0.000 0.215 235 P C 1.913 179.190 177.300 -0.038 0.000 1.157 235 P CA 1.335 64.421 63.100 -0.024 0.000 0.874 235 P CB 0.013 31.699 31.700 -0.024 0.000 0.790 236 V N -0.544 119.344 119.914 -0.043 0.000 2.261 236 V HA -0.251 3.868 4.120 -0.002 0.000 0.246 236 V C 2.480 178.536 176.094 -0.063 0.000 1.047 236 V CA 1.758 64.017 62.300 -0.068 0.000 1.015 236 V CB -1.486 30.301 31.823 -0.060 0.000 0.642 236 V HN 0.058 nan 8.190 nan 0.000 0.446 237 L N -0.226 120.977 121.223 -0.032 0.000 2.043 237 L HA -0.264 4.075 4.340 -0.002 0.000 0.212 237 L C 2.639 179.501 176.870 -0.014 0.000 1.075 237 L CA 1.922 56.753 54.840 -0.014 0.000 0.752 237 L CB -0.709 41.352 42.059 0.003 0.000 0.891 237 L HN 0.426 nan 8.230 nan 0.000 0.432 238 E N -0.045 120.145 120.200 -0.017 0.000 2.051 238 E HA -0.227 4.122 4.350 -0.002 0.000 0.192 238 E C 2.334 178.921 176.600 -0.022 0.000 0.991 238 E CA 1.189 57.581 56.400 -0.013 0.000 0.799 238 E CB -0.237 29.455 29.700 -0.013 0.000 0.748 238 E HN 0.517 nan 8.360 nan 0.000 0.449 239 A N 1.021 123.813 122.820 -0.047 0.000 1.908 239 A HA -0.171 4.148 4.320 -0.002 0.000 0.218 239 A C 2.535 180.075 177.584 -0.074 0.000 1.181 239 A CA 1.396 53.391 52.037 -0.070 0.000 0.627 239 A CB -0.784 18.146 19.000 -0.116 0.000 0.818 239 A HN 0.125 nan 8.150 nan 0.000 0.445 240 V N -0.093 119.768 119.914 -0.088 0.000 2.343 240 V HA -0.269 3.849 4.120 -0.002 0.000 0.247 240 V C 3.059 179.186 176.094 0.055 0.000 1.051 240 V CA 1.981 64.264 62.300 -0.027 0.000 1.036 240 V CB -1.356 30.465 31.823 -0.003 0.000 0.654 240 V HN 0.628 nan 8.190 nan 0.000 0.451 241 A N -0.150 122.687 122.820 0.030 0.000 1.908 241 A HA -0.267 4.052 4.320 -0.002 0.000 0.218 241 A C 2.278 179.886 177.584 0.040 0.000 1.181 241 A CA 2.089 54.148 52.037 0.038 0.000 0.627 241 A CB -0.484 18.531 19.000 0.024 0.000 0.818 241 A HN 0.567 nan 8.150 nan 0.000 0.445 242 K N -0.430 119.988 120.400 0.029 0.000 2.147 242 K HA -0.048 4.271 4.320 -0.002 0.000 0.205 242 K C 2.031 178.664 176.600 0.054 0.000 1.049 242 K CA 1.055 57.361 56.287 0.031 0.000 0.936 242 K CB -0.256 32.254 32.500 0.016 0.000 0.722 242 K HN 0.466 nan 8.250 nan 0.000 0.446 243 A N 0.289 123.162 122.820 0.088 0.000 2.123 243 A HA 0.139 4.458 4.320 -0.002 0.000 0.214 243 A C 1.733 179.384 177.584 0.113 0.000 1.152 243 A CA 1.033 53.156 52.037 0.143 0.000 0.728 243 A CB -0.380 18.809 19.000 0.314 0.000 0.814 243 A HN 0.409 nan 8.150 nan 0.000 0.464 244 G N -0.604 108.251 108.800 0.091 0.000 2.220 244 G HA2 -0.324 3.635 3.960 -0.002 0.000 0.269 244 G HA3 -0.324 3.635 3.960 -0.002 0.000 0.269 244 G C 0.340 175.280 174.900 0.066 0.000 0.977 244 G CA 0.902 46.041 45.100 0.065 0.000 0.634 244 G HN 0.623 nan 8.290 nan 0.000 0.539 245 K N 1.773 122.234 120.400 0.102 0.000 2.185 245 K HA 0.447 4.766 4.320 -0.002 0.000 0.271 245 K C -1.835 174.826 176.600 0.102 0.000 1.013 245 K CA -1.435 54.894 56.287 0.070 0.000 0.943 245 K CB 1.208 33.718 32.500 0.017 0.000 0.998 245 K HN 0.151 nan 8.250 nan 0.000 0.468 246 P HA 0.101 nan 4.420 nan 0.000 0.275 246 P C -1.077 176.277 177.300 0.089 0.000 1.266 246 P CA -0.452 62.681 63.100 0.055 0.000 0.793 246 P CB 0.609 32.320 31.700 0.019 0.000 1.074 247 L N 0.102 121.362 121.223 0.062 0.000 2.388 247 L HA 0.606 4.945 4.340 -0.002 0.000 0.264 247 L C -1.545 175.330 176.870 0.009 0.000 0.998 247 L CA -0.982 53.903 54.840 0.075 0.000 0.817 247 L CB 1.896 43.997 42.059 0.069 0.000 1.338 247 L HN 0.166 nan 8.230 nan 0.000 0.414 248 L N 5.450 126.689 121.223 0.026 0.000 2.343 248 L HA 0.632 4.971 4.340 -0.002 0.000 0.278 248 L C -1.327 175.550 176.870 0.012 0.000 0.996 248 L CA -0.100 54.735 54.840 -0.009 0.000 0.831 248 L CB 1.312 43.380 42.059 0.015 0.000 1.232 248 L HN 0.530 nan 8.230 nan 0.000 0.413 249 I N 6.736 127.295 120.570 -0.019 0.000 2.307 249 I HA 0.347 4.516 4.170 -0.002 0.000 0.289 249 I C -0.430 175.709 176.117 0.037 0.000 1.021 249 I CA -0.261 61.045 61.300 0.010 0.000 1.224 249 I CB 0.990 38.991 38.000 0.002 0.000 1.376 249 I HN 0.504 nan 8.210 nan 0.000 0.470 250 I N 6.584 127.187 120.570 0.055 0.000 2.347 250 I HA 0.540 4.709 4.170 -0.002 0.000 0.283 250 I C 0.336 176.476 176.117 0.038 0.000 1.058 250 I CA -0.067 61.276 61.300 0.072 0.000 1.202 250 I CB 0.918 38.968 38.000 0.084 0.000 1.386 250 I HN 0.620 nan 8.210 nan 0.000 0.475 251 A N 4.602 127.448 122.820 0.043 0.000 2.437 251 A HA 0.438 4.757 4.320 -0.002 0.000 0.288 251 A C 0.954 178.557 177.584 0.033 0.000 1.201 251 A CA -0.538 51.518 52.037 0.031 0.000 0.795 251 A CB 1.372 20.394 19.000 0.036 0.000 1.359 251 A HN 0.690 nan 8.150 nan 0.000 0.435 252 E N -0.717 119.500 120.200 0.028 0.000 2.085 252 E HA -0.155 4.194 4.350 -0.002 0.000 0.194 252 E C -0.546 176.082 176.600 0.047 0.000 0.994 252 E CA 1.619 58.039 56.400 0.033 0.000 0.801 252 E CB 0.146 29.865 29.700 0.031 0.000 0.743 252 E HN 0.586 nan 8.360 nan 0.000 0.453 253 D N -1.746 118.684 120.400 0.049 0.000 2.738 253 D HA 0.088 4.727 4.640 -0.002 0.000 0.229 253 D C -1.894 174.441 176.300 0.058 0.000 1.200 253 D CA -0.425 53.611 54.000 0.059 0.000 0.746 253 D CB 1.622 42.453 40.800 0.052 0.000 1.597 253 D HN -0.131 nan 8.370 nan 0.000 0.471 254 V N 3.250 123.208 119.914 0.074 0.000 2.347 254 V HA 0.390 4.509 4.120 -0.002 0.000 0.280 254 V C 0.087 176.221 176.094 0.068 0.000 1.021 254 V CA -0.562 61.784 62.300 0.076 0.000 0.847 254 V CB 1.377 33.264 31.823 0.106 0.000 0.990 254 V HN 0.400 nan 8.190 nan 0.000 0.444 255 E N 3.047 123.276 120.200 0.048 0.000 2.283 255 E HA 0.384 4.733 4.350 -0.002 0.000 0.278 255 E C 0.892 177.507 176.600 0.026 0.000 1.027 255 E CA -0.280 56.141 56.400 0.034 0.000 0.843 255 E CB 1.303 31.018 29.700 0.024 0.000 1.062 255 E HN 0.812 nan 8.360 nan 0.000 0.401 256 G N 2.833 111.641 108.800 0.013 0.000 3.392 256 G HA2 -0.102 3.857 3.960 -0.002 0.000 0.247 256 G HA3 -0.102 3.857 3.960 -0.002 0.000 0.247 256 G C 0.413 175.305 174.900 -0.013 0.000 1.161 256 G CA 0.042 45.138 45.100 -0.007 0.000 1.739 256 G HN 0.533 nan 8.290 nan 0.000 0.619 257 E N -0.358 119.840 120.200 -0.002 0.000 2.134 257 E HA 0.238 4.587 4.350 -0.002 0.000 0.194 257 E C 2.239 178.836 176.600 -0.005 0.000 0.937 257 E CA 0.751 57.147 56.400 -0.005 0.000 0.874 257 E CB 0.390 30.090 29.700 0.000 0.000 0.853 257 E HN 0.393 nan 8.360 nan 0.000 0.471 258 A N -0.072 122.750 122.820 0.003 0.000 1.878 258 A HA 0.150 4.469 4.320 -0.002 0.000 0.201 258 A C 1.633 179.226 177.584 0.015 0.000 1.684 258 A CA -0.203 51.837 52.037 0.005 0.000 1.113 258 A CB -0.314 18.689 19.000 0.006 0.000 1.131 258 A HN 0.117 nan 8.150 nan 0.000 0.472 259 L N 0.655 121.893 121.223 0.025 0.000 1.938 259 L HA 0.094 4.433 4.340 -0.002 0.000 0.212 259 L C 2.687 179.594 176.870 0.061 0.000 1.085 259 L CA 2.430 57.296 54.840 0.044 0.000 0.760 259 L CB -0.688 41.401 42.059 0.050 0.000 0.888 259 L HN 0.347 nan 8.230 nan 0.000 0.433 260 A N -1.556 121.304 122.820 0.068 0.000 2.032 260 A HA -0.251 4.067 4.320 -0.002 0.000 0.221 260 A C 2.169 179.757 177.584 0.006 0.000 1.165 260 A CA 2.453 54.537 52.037 0.079 0.000 0.645 260 A CB -1.340 17.696 19.000 0.061 0.000 0.807 260 A HN 0.644 nan 8.150 nan 0.000 0.453 261 T N 0.301 114.848 114.554 -0.011 0.000 2.643 261 T HA -0.008 4.340 4.350 -0.002 0.000 0.264 261 T C 2.282 176.967 174.700 -0.025 0.000 1.045 261 T CA 1.765 63.840 62.100 -0.041 0.000 1.155 261 T CB -0.619 68.230 68.868 -0.032 0.000 0.863 261 T HN 0.621 nan 8.240 nan 0.000 0.420 262 A N 1.156 123.979 122.820 0.005 0.000 1.873 262 A HA -0.027 4.292 4.320 -0.002 0.000 0.215 262 A C 2.614 180.224 177.584 0.045 0.000 1.186 262 A CA 1.373 53.421 52.037 0.018 0.000 0.616 262 A CB -1.193 17.821 19.000 0.024 0.000 0.823 262 A HN 0.321 nan 8.150 nan 0.000 0.442 263 V N -0.422 119.542 119.914 0.083 0.000 2.453 263 V HA -0.254 3.865 4.120 -0.002 0.000 0.252 263 V C 2.355 178.561 176.094 0.188 0.000 1.068 263 V CA 2.116 64.514 62.300 0.165 0.000 1.070 263 V CB -0.702 31.274 31.823 0.254 0.000 0.664 263 V HN 0.396 nan 8.190 nan 0.000 0.461 264 V N -0.634 119.307 119.914 0.045 0.000 2.543 264 V HA -0.026 4.093 4.120 -0.002 0.000 0.232 264 V C 2.087 178.158 176.094 -0.039 0.000 1.087 264 V CA 1.251 63.505 62.300 -0.077 0.000 1.113 264 V CB -0.734 30.902 31.823 -0.310 0.000 0.779 264 V HN 0.423 nan 8.190 nan 0.000 0.495 265 N N 0.583 119.243 118.700 -0.067 0.000 2.137 265 N HA -0.166 4.573 4.740 -0.002 0.000 0.190 265 N C 1.722 177.227 175.510 -0.009 0.000 1.017 265 N CA 2.230 55.252 53.050 -0.046 0.000 0.859 265 N CB -0.166 38.283 38.487 -0.062 0.000 1.002 265 N HN 0.495 nan 8.380 nan 0.000 0.428 266 T N 1.258 115.816 114.554 0.006 0.000 2.925 266 T HA 0.211 4.560 4.350 -0.002 0.000 0.245 266 T C 1.342 176.062 174.700 0.033 0.000 1.025 266 T CA 0.087 62.197 62.100 0.018 0.000 1.149 266 T CB 0.249 69.129 68.868 0.019 0.000 0.866 266 T HN 0.086 nan 8.240 nan 0.000 0.437 267 I N 3.010 123.612 120.570 0.052 0.000 2.397 267 I HA 0.107 4.276 4.170 -0.002 0.000 0.291 267 I C 0.912 177.073 176.117 0.074 0.000 1.125 267 I CA 0.024 61.366 61.300 0.069 0.000 1.961 267 I CB -0.015 38.043 38.000 0.096 0.000 1.508 267 I HN -0.041 nan 8.210 nan 0.000 0.886 268 R N 2.339 122.870 120.500 0.052 0.000 2.427 268 R HA 0.297 4.636 4.340 -0.002 0.000 0.262 268 R C 1.188 177.513 176.300 0.040 0.000 0.943 268 R CA 0.223 56.351 56.100 0.047 0.000 1.081 268 R CB 0.960 31.281 30.300 0.035 0.000 1.166 268 R HN 0.664 nan 8.270 nan 0.000 0.534 269 G N -0.112 108.713 108.800 0.041 0.000 4.103 269 G HA2 -0.119 3.840 3.960 -0.002 0.000 0.163 269 G HA3 -0.119 3.840 3.960 -0.002 0.000 0.163 269 G C 0.872 175.792 174.900 0.034 0.000 0.840 269 G CA -0.188 44.933 45.100 0.034 0.000 0.905 269 G HN 0.181 nan 8.290 nan 0.000 0.377 270 I N 1.200 121.791 120.570 0.034 0.000 2.226 270 I HA 0.110 4.279 4.170 -0.002 0.000 0.245 270 I C 0.320 176.459 176.117 0.037 0.000 1.100 270 I CA 1.505 62.825 61.300 0.032 0.000 1.374 270 I CB 0.122 38.140 38.000 0.030 0.000 1.057 270 I HN 0.018 nan 8.210 nan 0.000 0.413 271 V N -0.058 119.883 119.914 0.045 0.000 3.160 271 V HA 0.347 4.466 4.120 -0.002 0.000 0.310 271 V C -0.840 175.288 176.094 0.056 0.000 1.181 271 V CA -1.048 61.282 62.300 0.049 0.000 1.047 271 V CB 1.874 33.727 31.823 0.051 0.000 1.068 271 V HN -0.043 nan 8.190 nan 0.000 0.441 272 K N 1.239 121.670 120.400 0.051 0.000 2.473 272 K HA 0.690 5.009 4.320 -0.002 0.000 0.246 272 K C -1.559 175.060 176.600 0.030 0.000 1.011 272 K CA -0.265 56.051 56.287 0.048 0.000 0.984 272 K CB 1.705 34.225 32.500 0.033 0.000 1.250 272 K HN 0.426 nan 8.250 nan 0.000 0.454 273 V N 1.774 121.708 119.914 0.034 0.000 2.540 273 V HA 0.688 4.807 4.120 -0.002 0.000 0.302 273 V C -0.461 175.470 176.094 -0.271 0.000 1.035 273 V CA -0.913 61.361 62.300 -0.042 0.000 0.873 273 V CB 1.665 33.500 31.823 0.021 0.000 0.992 273 V HN 0.777 nan 8.190 nan 0.000 0.428 274 A N 3.434 125.994 122.820 -0.434 0.000 2.401 274 A HA 1.024 5.342 4.320 -0.002 0.000 0.310 274 A C -0.417 176.784 177.584 -0.639 0.000 1.075 274 A CA -0.346 51.147 52.037 -0.907 0.000 0.746 274 A CB 1.900 20.625 19.000 -0.458 0.000 1.277 274 A HN 1.492 nan 8.150 nan 0.000 0.425 275 A N 0.667 123.049 122.820 -0.731 0.000 2.414 275 A HA 0.832 5.151 4.320 -0.002 0.000 0.306 275 A C -0.503 177.085 177.584 0.007 0.000 1.054 275 A CA -0.069 51.858 52.037 -0.184 0.000 0.724 275 A CB 1.352 20.348 19.000 -0.007 0.000 1.267 275 A HN 2.319 nan 8.150 nan 0.000 0.418 276 V N -1.004 118.951 119.914 0.067 0.000 3.114 276 V HA 0.647 4.766 4.120 -0.002 0.000 0.308 276 V C -0.665 175.514 176.094 0.142 0.000 1.168 276 V CA -1.238 61.140 62.300 0.128 0.000 1.015 276 V CB 1.619 33.527 31.823 0.141 0.000 1.050 276 V HN 0.854 nan 8.190 nan 0.000 0.433 277 K N 1.702 122.193 120.400 0.151 0.000 2.185 277 K HA 0.725 5.044 4.320 -0.002 0.000 0.271 277 K C 0.337 177.007 176.600 0.116 0.000 1.013 277 K CA 0.153 56.512 56.287 0.120 0.000 0.943 277 K CB 1.579 34.143 32.500 0.107 0.000 0.998 277 K HN 1.131 nan 8.250 nan 0.000 0.468 278 A N 4.037 126.878 122.820 0.035 0.000 2.445 278 A HA 0.209 4.528 4.320 -0.002 0.000 0.242 278 A C -2.058 175.472 177.584 -0.090 0.000 1.075 278 A CA -1.060 50.930 52.037 -0.078 0.000 0.777 278 A CB -0.368 18.589 19.000 -0.071 0.000 1.013 278 A HN 0.460 nan 8.150 nan 0.000 0.493 279 P HA 0.390 nan 4.420 nan 0.000 0.275 279 P C 0.641 177.904 177.300 -0.061 0.000 1.228 279 P CA 1.416 64.427 63.100 -0.149 0.000 0.786 279 P CB 0.709 32.199 31.700 -0.350 0.000 0.927 280 G N 2.158 110.978 108.800 0.033 0.000 2.750 280 G HA2 -0.083 3.876 3.960 -0.002 0.000 0.228 280 G HA3 -0.083 3.876 3.960 -0.002 0.000 0.228 280 G C -0.786 174.211 174.900 0.161 0.000 1.367 280 G CA -0.005 45.140 45.100 0.075 0.000 0.871 280 G HN 0.743 nan 8.290 nan 0.000 0.560 281 F N -2.132 117.823 119.950 0.009 0.000 2.726 281 F HA 0.835 5.360 4.527 -0.002 0.000 0.324 281 F C 1.103 176.913 175.800 0.016 0.000 1.140 281 F CA 0.272 58.280 58.000 0.012 0.000 0.964 281 F CB 0.914 39.927 39.000 0.022 0.000 1.399 281 F HN 2.474 nan 8.300 nan 0.000 0.491 282 G N 1.327 110.174 108.800 0.079 0.000 2.582 282 G HA2 -0.317 3.642 3.960 -0.002 0.000 0.288 282 G HA3 -0.317 3.642 3.960 -0.002 0.000 0.288 282 G C 0.274 175.105 174.900 -0.116 0.000 1.247 282 G CA 0.699 45.756 45.100 -0.071 0.000 0.972 282 G HN 0.881 nan 8.290 nan 0.000 0.557 283 D N 0.438 120.754 120.400 -0.140 0.000 2.144 283 D HA -0.045 4.594 4.640 -0.002 0.000 0.200 283 D C 2.637 178.867 176.300 -0.118 0.000 0.978 283 D CA 1.339 55.281 54.000 -0.098 0.000 0.833 283 D CB -0.213 40.542 40.800 -0.074 0.000 0.961 283 D HN 0.519 nan 8.370 nan 0.000 0.470 284 R N 0.596 120.987 120.500 -0.180 0.000 2.105 284 R HA -0.070 4.269 4.340 -0.002 0.000 0.239 284 R C 2.360 178.581 176.300 -0.132 0.000 1.135 284 R CA 0.859 56.862 56.100 -0.163 0.000 0.967 284 R CB -0.191 29.982 30.300 -0.211 0.000 0.861 284 R HN 0.118 nan 8.270 nan 0.000 0.442 285 R N 1.578 122.003 120.500 -0.124 0.000 2.091 285 R HA -0.184 4.155 4.340 -0.002 0.000 0.238 285 R C 1.581 177.832 176.300 -0.081 0.000 1.136 285 R CA 1.808 57.859 56.100 -0.082 0.000 0.959 285 R CB 0.020 30.302 30.300 -0.029 0.000 0.856 285 R HN 0.181 nan 8.270 nan 0.000 0.437 286 K N -0.232 120.128 120.400 -0.067 0.000 2.025 286 K HA -0.043 4.276 4.320 -0.002 0.000 0.207 286 K C 2.190 178.752 176.600 -0.063 0.000 1.049 286 K CA 1.212 57.466 56.287 -0.055 0.000 0.933 286 K CB -0.152 32.323 32.500 -0.041 0.000 0.714 286 K HN 0.201 nan 8.250 nan 0.000 0.438 287 A N 1.726 124.504 122.820 -0.070 0.000 1.858 287 A HA -0.187 4.132 4.320 -0.002 0.000 0.216 287 A C 2.221 179.759 177.584 -0.076 0.000 1.190 287 A CA 1.679 53.676 52.037 -0.067 0.000 0.617 287 A CB -0.568 18.390 19.000 -0.070 0.000 0.827 287 A HN 0.176 nan 8.150 nan 0.000 0.443 288 M N -0.761 118.780 119.600 -0.099 0.000 2.108 288 M HA -0.135 4.344 4.480 -0.002 0.000 0.261 288 M C 2.176 178.396 176.300 -0.134 0.000 1.066 288 M CA 1.408 56.634 55.300 -0.123 0.000 1.107 288 M CB -0.532 31.972 32.600 -0.160 0.000 1.356 288 M HN 0.382 nan 8.290 nan 0.000 0.406 289 L N 0.092 121.238 121.223 -0.128 0.000 2.127 289 L HA -0.257 4.082 4.340 -0.002 0.000 0.211 289 L C 2.880 179.707 176.870 -0.070 0.000 1.089 289 L CA 1.293 56.066 54.840 -0.111 0.000 0.757 289 L CB -0.623 41.386 42.059 -0.084 0.000 0.899 289 L HN 0.479 nan 8.230 nan 0.000 0.434 290 Q N 0.331 120.096 119.800 -0.058 0.000 2.050 290 Q HA -0.233 4.106 4.340 -0.002 0.000 0.202 290 Q C 1.536 177.516 176.000 -0.034 0.000 0.980 290 Q CA 2.028 57.808 55.803 -0.039 0.000 0.840 290 Q CB -0.108 28.609 28.738 -0.035 0.000 0.898 290 Q HN 0.494 nan 8.270 nan 0.000 0.424 291 D N 0.956 121.330 120.400 -0.044 0.000 2.116 291 D HA -0.168 4.471 4.640 -0.002 0.000 0.193 291 D C 2.119 178.406 176.300 -0.021 0.000 0.998 291 D CA 1.462 55.443 54.000 -0.033 0.000 0.836 291 D CB -0.470 40.305 40.800 -0.041 0.000 0.951 291 D HN 0.380 nan 8.370 nan 0.000 0.449 292 I N 1.062 121.609 120.570 -0.037 0.000 2.286 292 I HA -0.253 3.916 4.170 -0.002 0.000 0.248 292 I C 2.491 178.612 176.117 0.007 0.000 1.115 292 I CA 0.957 62.251 61.300 -0.010 0.000 1.392 292 I CB -0.300 37.673 38.000 -0.046 0.000 1.065 292 I HN -0.063 nan 8.210 nan 0.000 0.418 293 A N 1.335 124.151 122.820 -0.006 0.000 1.845 293 A HA -0.253 4.066 4.320 -0.002 0.000 0.215 293 A C 2.497 180.088 177.584 0.011 0.000 1.195 293 A CA 2.809 54.849 52.037 0.006 0.000 0.616 293 A CB -1.354 17.644 19.000 -0.003 0.000 0.832 293 A HN 0.517 nan 8.150 nan 0.000 0.443 294 T N -1.494 113.063 114.554 0.004 0.000 2.788 294 T HA -0.146 4.203 4.350 -0.002 0.000 0.268 294 T C 1.845 176.551 174.700 0.011 0.000 1.044 294 T CA 1.360 63.463 62.100 0.006 0.000 1.139 294 T CB -0.526 68.342 68.868 -0.001 0.000 0.867 294 T HN 0.218 nan 8.240 nan 0.000 0.454 295 L N 2.542 123.772 121.223 0.013 0.000 2.046 295 L HA -0.075 4.264 4.340 -0.002 0.000 0.208 295 L C 2.430 179.314 176.870 0.023 0.000 1.077 295 L CA 2.735 57.586 54.840 0.018 0.000 0.747 295 L CB -1.550 40.524 42.059 0.026 0.000 0.896 295 L HN 0.636 nan 8.230 nan 0.000 0.432 296 T N -4.040 110.531 114.554 0.029 0.000 3.107 296 T HA 0.252 4.601 4.350 -0.002 0.000 0.249 296 T C 1.390 176.111 174.700 0.035 0.000 1.096 296 T CA 0.514 62.635 62.100 0.034 0.000 1.012 296 T CB 0.089 68.986 68.868 0.048 0.000 0.977 296 T HN 0.575 nan 8.240 nan 0.000 0.527 297 G N 0.568 109.386 108.800 0.030 0.000 2.162 297 G HA2 -0.083 3.876 3.960 -0.002 0.000 0.260 297 G HA3 -0.083 3.876 3.960 -0.002 0.000 0.260 297 G C 0.414 175.338 174.900 0.040 0.000 0.976 297 G CA -0.122 44.997 45.100 0.031 0.000 0.655 297 G HN 1.034 nan 8.290 nan 0.000 0.533 298 G N -0.937 107.890 108.800 0.045 0.000 2.531 298 G HA2 0.805 4.764 3.960 -0.002 0.000 0.313 298 G HA3 0.805 4.764 3.960 -0.002 0.000 0.313 298 G C 0.101 175.017 174.900 0.026 0.000 1.238 298 G CA 0.527 45.655 45.100 0.047 0.000 0.994 298 G HN 1.195 nan 8.290 nan 0.000 0.493 299 T N -2.484 112.081 114.554 0.019 0.000 2.885 299 T HA 0.590 4.938 4.350 -0.002 0.000 0.285 299 T C -0.421 174.281 174.700 0.003 0.000 1.019 299 T CA -0.688 61.416 62.100 0.007 0.000 1.010 299 T CB 1.811 70.681 68.868 0.003 0.000 1.022 299 T HN 0.354 nan 8.240 nan 0.000 0.466 300 V N 2.513 122.425 119.914 -0.003 0.000 2.509 300 V HA 0.346 4.465 4.120 -0.002 0.000 0.284 300 V C -0.054 176.036 176.094 -0.007 0.000 1.047 300 V CA -0.783 61.513 62.300 -0.006 0.000 0.952 300 V CB 0.798 32.613 31.823 -0.014 0.000 0.988 300 V HN 0.777 nan 8.190 nan 0.000 0.469 301 I N 4.780 125.347 120.570 -0.006 0.000 2.291 301 I HA 0.266 4.435 4.170 -0.002 0.000 0.292 301 I C 0.463 176.578 176.117 -0.005 0.000 1.064 301 I CA 0.707 62.004 61.300 -0.006 0.000 1.269 301 I CB 1.157 39.154 38.000 -0.006 0.000 1.418 301 I HN 0.726 nan 8.210 nan 0.000 0.485 302 S N 3.878 119.575 115.700 -0.005 0.000 2.498 302 S HA 0.422 4.891 4.470 -0.002 0.000 0.317 302 S C 0.675 175.273 174.600 -0.002 0.000 1.090 302 S CA -0.826 57.372 58.200 -0.004 0.000 1.089 302 S CB 1.290 64.486 63.200 -0.006 0.000 0.997 302 S HN 0.598 nan 8.310 nan 0.000 0.470 303 E N 2.153 122.353 120.200 -0.000 0.000 2.209 303 E HA -0.213 4.136 4.350 -0.002 0.000 0.196 303 E C 1.319 177.920 176.600 0.000 0.000 0.993 303 E CA 1.468 57.868 56.400 0.001 0.000 0.819 303 E CB -0.072 29.630 29.700 0.003 0.000 0.745 303 E HN 0.821 nan 8.360 nan 0.000 0.477 304 E N 0.381 120.581 120.200 -0.000 0.000 2.085 304 E HA -0.179 4.170 4.350 -0.002 0.000 0.194 304 E C 1.650 178.248 176.600 -0.002 0.000 0.994 304 E CA 0.790 57.189 56.400 -0.001 0.000 0.801 304 E CB 0.047 29.745 29.700 -0.002 0.000 0.743 304 E HN 0.246 nan 8.360 nan 0.000 0.453 305 I N -0.276 120.293 120.570 -0.003 0.000 3.684 305 I HA 0.090 4.259 4.170 -0.002 0.000 0.304 305 I C 1.419 177.534 176.117 -0.003 0.000 1.278 305 I CA 0.755 62.053 61.300 -0.004 0.000 1.272 305 I CB -0.654 37.343 38.000 -0.005 0.000 1.029 305 I HN 0.226 nan 8.210 nan 0.000 0.458 306 G N 1.243 110.041 108.800 -0.002 0.000 2.136 306 G HA2 -0.242 3.717 3.960 -0.002 0.000 0.242 306 G HA3 -0.242 3.717 3.960 -0.002 0.000 0.242 306 G C 0.376 175.274 174.900 -0.003 0.000 0.989 306 G CA -0.215 44.884 45.100 -0.002 0.000 0.682 306 G HN 0.182 nan 8.290 nan 0.000 0.522 307 M N 0.739 120.337 119.600 -0.004 0.000 2.238 307 M HA 0.304 4.783 4.480 -0.002 0.000 0.350 307 M C 0.488 176.785 176.300 -0.005 0.000 1.321 307 M CA 0.737 56.034 55.300 -0.005 0.000 1.097 307 M CB 0.137 32.733 32.600 -0.005 0.000 1.713 307 M HN 0.297 nan 8.290 nan 0.000 0.455 308 E N 2.957 123.153 120.200 -0.006 0.000 2.165 308 E HA 0.282 4.631 4.350 -0.002 0.000 0.266 308 E C 0.507 177.102 176.600 -0.009 0.000 0.889 308 E CA -0.406 55.990 56.400 -0.006 0.000 0.756 308 E CB 2.020 31.716 29.700 -0.006 0.000 1.131 308 E HN 0.621 nan 8.360 nan 0.000 0.411 309 L N 2.432 123.650 121.223 -0.007 0.000 2.265 309 L HA -0.193 4.146 4.340 -0.002 0.000 0.215 309 L C 1.690 178.552 176.870 -0.013 0.000 1.117 309 L CA 1.324 56.157 54.840 -0.010 0.000 0.782 309 L CB -0.183 41.873 42.059 -0.006 0.000 0.914 309 L HN 0.626 nan 8.230 nan 0.000 0.441 310 E N 0.151 120.345 120.200 -0.010 0.000 2.204 310 E HA -0.217 4.132 4.350 -0.002 0.000 0.195 310 E C 1.303 177.893 176.600 -0.015 0.000 0.990 310 E CA 0.941 57.335 56.400 -0.011 0.000 0.821 310 E CB 0.051 29.746 29.700 -0.008 0.000 0.750 310 E HN 0.471 nan 8.360 nan 0.000 0.477 311 K N 0.134 120.525 120.400 -0.016 0.000 2.414 311 K HA 0.282 4.601 4.320 -0.002 0.000 0.204 311 K C -0.150 176.435 176.600 -0.026 0.000 1.026 311 K CA -0.219 56.056 56.287 -0.019 0.000 1.108 311 K CB 1.297 33.789 32.500 -0.015 0.000 0.855 311 K HN -0.068 nan 8.250 nan 0.000 0.517 312 A N 2.536 125.338 122.820 -0.030 0.000 2.475 312 A HA 0.099 4.418 4.320 -0.002 0.000 0.293 312 A C 0.593 178.142 177.584 -0.059 0.000 1.252 312 A CA -0.136 51.877 52.037 -0.039 0.000 0.920 312 A CB -0.564 18.413 19.000 -0.037 0.000 1.125 312 A HN 0.295 nan 8.150 nan 0.000 0.528 313 T N 0.606 115.123 114.554 -0.060 0.000 2.847 313 T HA 0.432 4.781 4.350 -0.002 0.000 0.279 313 T C 1.339 175.964 174.700 -0.124 0.000 0.984 313 T CA -0.728 61.324 62.100 -0.080 0.000 0.988 313 T CB 0.566 69.401 68.868 -0.055 0.000 1.040 313 T HN 0.353 nan 8.240 nan 0.000 0.528 314 L N 0.023 121.142 121.223 -0.174 0.000 2.129 314 L HA -0.113 4.226 4.340 -0.002 0.000 0.212 314 L C 2.982 179.747 176.870 -0.175 0.000 1.087 314 L CA 1.739 56.396 54.840 -0.305 0.000 0.757 314 L CB -0.563 41.297 42.059 -0.331 0.000 0.896 314 L HN 0.885 nan 8.230 nan 0.000 0.434 315 E N -0.023 120.136 120.200 -0.069 0.000 2.265 315 E HA -0.226 4.123 4.350 -0.002 0.000 0.196 315 E C 1.335 177.936 176.600 0.002 0.000 0.996 315 E CA 0.979 57.376 56.400 -0.004 0.000 0.832 315 E CB 0.171 29.872 29.700 0.001 0.000 0.756 315 E HN 0.485 nan 8.360 nan 0.000 0.491 316 D N 0.171 120.555 120.400 -0.027 0.000 2.234 316 D HA -0.032 4.607 4.640 -0.002 0.000 0.205 316 D C 0.557 176.860 176.300 0.005 0.000 0.962 316 D CA 0.438 54.431 54.000 -0.013 0.000 0.855 316 D CB 0.084 40.868 40.800 -0.027 0.000 0.951 316 D HN 0.230 nan 8.370 nan 0.000 0.500 317 L N 1.101 122.316 121.223 -0.015 0.000 2.380 317 L HA 0.313 4.652 4.340 -0.002 0.000 0.273 317 L C 1.354 178.344 176.870 0.201 0.000 1.138 317 L CA -0.493 54.380 54.840 0.057 0.000 0.832 317 L CB 0.921 42.935 42.059 -0.075 0.000 1.124 317 L HN -0.104 nan 8.230 nan 0.000 0.454 318 G N 1.973 110.886 108.800 0.189 0.000 2.543 318 G HA2 0.475 4.434 3.960 -0.002 0.000 0.290 318 G HA3 0.475 4.434 3.960 -0.002 0.000 0.290 318 G C -1.062 173.948 174.900 0.183 0.000 1.310 318 G CA -0.237 44.959 45.100 0.160 0.000 1.025 318 G HN 0.612 nan 8.290 nan 0.000 0.502 319 Q N -2.030 117.803 119.800 0.055 0.000 2.435 319 Q HA 0.578 4.917 4.340 -0.002 0.000 0.282 319 Q C -1.454 174.515 176.000 -0.053 0.000 1.020 319 Q CA -0.845 54.917 55.803 -0.067 0.000 0.820 319 Q CB 2.305 30.908 28.738 -0.224 0.000 1.436 319 Q HN 0.953 nan 8.270 nan 0.000 0.395 320 A N 1.781 124.555 122.820 -0.076 0.000 2.572 320 A HA 0.365 4.684 4.320 -0.002 0.000 0.295 320 A C -0.254 177.291 177.584 -0.066 0.000 1.072 320 A CA -0.548 51.459 52.037 -0.049 0.000 0.691 320 A CB 1.781 20.769 19.000 -0.020 0.000 1.291 320 A HN 0.842 nan 8.150 nan 0.000 0.404 321 K N -0.066 120.304 120.400 -0.051 0.000 2.103 321 K HA -0.079 4.240 4.320 -0.002 0.000 0.207 321 K C 0.674 177.246 176.600 -0.046 0.000 1.048 321 K CA 1.639 57.896 56.287 -0.050 0.000 0.930 321 K CB 0.046 32.525 32.500 -0.036 0.000 0.716 321 K HN 0.632 nan 8.250 nan 0.000 0.444 322 R N -0.898 119.580 120.500 -0.037 0.000 2.664 322 R HA 0.293 4.632 4.340 -0.002 0.000 0.266 322 R C -2.085 174.198 176.300 -0.028 0.000 1.046 322 R CA -0.697 55.384 56.100 -0.032 0.000 0.885 322 R CB 2.064 32.348 30.300 -0.026 0.000 1.254 322 R HN -0.084 nan 8.270 nan 0.000 0.465 323 V N 3.040 122.938 119.914 -0.027 0.000 2.686 323 V HA 0.508 4.627 4.120 -0.002 0.000 0.306 323 V C -0.974 175.102 176.094 -0.030 0.000 1.065 323 V CA -0.744 61.538 62.300 -0.031 0.000 0.894 323 V CB 2.164 33.971 31.823 -0.027 0.000 1.004 323 V HN 0.494 nan 8.190 nan 0.000 0.424 324 V N 6.173 126.062 119.914 -0.042 0.000 2.407 324 V HA 0.582 4.701 4.120 -0.002 0.000 0.291 324 V C -0.414 175.648 176.094 -0.053 0.000 1.018 324 V CA -0.338 61.944 62.300 -0.030 0.000 0.842 324 V CB 1.620 33.431 31.823 -0.020 0.000 0.996 324 V HN 0.704 nan 8.190 nan 0.000 0.426 325 I N 5.444 126.005 120.570 -0.016 0.000 2.603 325 I HA 0.649 4.818 4.170 -0.002 0.000 0.300 325 I C -0.107 176.031 176.117 0.034 0.000 1.017 325 I CA -0.391 60.893 61.300 -0.027 0.000 1.098 325 I CB 2.192 40.206 38.000 0.024 0.000 1.279 325 I HN 0.796 nan 8.210 nan 0.000 0.437 326 N N 3.291 121.919 118.700 -0.120 0.000 3.439 326 N HA 0.341 5.080 4.740 -0.002 0.000 0.343 326 N C 0.243 175.289 175.510 -0.773 0.000 1.597 326 N CA -0.762 52.178 53.050 -0.183 0.000 0.733 326 N CB 0.434 38.865 38.487 -0.094 0.000 1.973 326 N HN 0.217 nan 8.380 nan 0.000 0.646 327 K N -0.561 119.479 120.400 -0.601 0.000 2.059 327 K HA -0.116 4.203 4.320 -0.002 0.000 0.212 327 K C -0.205 176.123 176.600 -0.453 0.000 1.050 327 K CA 2.479 58.400 56.287 -0.610 0.000 0.927 327 K CB -0.533 31.846 32.500 -0.201 0.000 0.714 327 K HN 0.817 nan 8.250 nan 0.000 0.447 328 D N -1.956 118.270 120.400 -0.290 0.000 2.785 328 D HA 0.148 4.787 4.640 -0.002 0.000 0.324 328 D C -0.861 175.350 176.300 -0.148 0.000 1.523 328 D CA -0.534 53.359 54.000 -0.177 0.000 0.789 328 D CB 0.456 41.195 40.800 -0.102 0.000 1.171 328 D HN -0.137 nan 8.370 nan 0.000 0.447 329 T N -0.862 113.571 114.554 -0.202 0.000 2.942 329 T HA 0.607 4.956 4.350 -0.002 0.000 0.327 329 T C -0.999 173.526 174.700 -0.292 0.000 1.360 329 T CA -0.639 61.335 62.100 -0.211 0.000 1.055 329 T CB 2.134 70.910 68.868 -0.154 0.000 1.261 329 T HN -0.112 nan 8.240 nan 0.000 0.485 330 T N 1.824 116.084 114.554 -0.490 0.000 2.879 330 T HA 0.651 5.000 4.350 -0.002 0.000 0.290 330 T C -0.736 173.637 174.700 -0.545 0.000 0.993 330 T CA -0.512 61.240 62.100 -0.580 0.000 0.975 330 T CB 1.767 70.089 68.868 -0.911 0.000 0.981 330 T HN 0.625 nan 8.240 nan 0.000 0.439 331 T N 3.730 118.116 114.554 -0.281 0.000 2.815 331 T HA 0.558 4.907 4.350 -0.002 0.000 0.289 331 T C -0.349 174.295 174.700 -0.093 0.000 1.000 331 T CA -0.571 61.431 62.100 -0.164 0.000 0.958 331 T CB 0.053 68.863 68.868 -0.097 0.000 0.944 331 T HN 0.484 nan 8.240 nan 0.000 0.442 332 I N 7.311 127.855 120.570 -0.044 0.000 2.281 332 I HA 0.252 4.420 4.170 -0.002 0.000 0.293 332 I C 1.379 177.495 176.117 -0.000 0.000 1.085 332 I CA -0.276 61.025 61.300 0.001 0.000 1.257 332 I CB 0.810 38.845 38.000 0.059 0.000 1.430 332 I HN 0.712 nan 8.210 nan 0.000 0.489 333 I N 3.601 124.164 120.570 -0.012 0.000 2.286 333 I HA -0.112 4.057 4.170 -0.002 0.000 0.245 333 I C 0.648 176.760 176.117 -0.008 0.000 1.104 333 I CA 1.372 62.665 61.300 -0.012 0.000 1.397 333 I CB 0.043 38.033 38.000 -0.017 0.000 1.072 333 I HN 0.568 nan 8.210 nan 0.000 0.417 334 D N 0.799 121.193 120.400 -0.011 0.000 2.364 334 D HA 0.236 4.875 4.640 -0.002 0.000 0.251 334 D C -0.151 176.143 176.300 -0.011 0.000 1.282 334 D CA -0.165 53.828 54.000 -0.011 0.000 0.927 334 D CB 0.797 41.586 40.800 -0.018 0.000 1.267 334 D HN 0.109 nan 8.370 nan 0.000 0.531 335 G N 1.064 109.864 108.800 -0.000 0.000 2.365 335 G HA2 0.219 4.178 3.960 -0.002 0.000 0.249 335 G HA3 0.219 4.178 3.960 -0.002 0.000 0.249 335 G C 1.037 175.936 174.900 -0.002 0.000 1.288 335 G CA -0.379 44.724 45.100 0.004 0.000 0.887 335 G HN 0.348 nan 8.290 nan 0.000 0.524 336 V N 3.573 123.483 119.914 -0.006 0.000 3.544 336 V HA 0.107 4.226 4.120 -0.002 0.000 0.304 336 V C 1.912 178.009 176.094 0.005 0.000 1.256 336 V CA 0.359 62.654 62.300 -0.007 0.000 1.232 336 V CB -1.124 30.687 31.823 -0.019 0.000 1.065 336 V HN 0.784 nan 8.190 nan 0.000 0.423 337 G N 0.623 109.428 108.800 0.008 0.000 2.716 337 G HA2 0.253 4.212 3.960 -0.002 0.000 0.251 337 G HA3 0.253 4.212 3.960 -0.002 0.000 0.251 337 G C -0.349 174.556 174.900 0.008 0.000 1.224 337 G CA -0.348 44.759 45.100 0.011 0.000 0.891 337 G HN 0.471 nan 8.290 nan 0.000 0.561 338 E N -0.357 119.848 120.200 0.008 0.000 2.081 338 E HA 0.245 4.594 4.350 -0.002 0.000 0.281 338 E C 0.848 177.450 176.600 0.004 0.000 0.986 338 E CA -0.482 55.922 56.400 0.006 0.000 0.796 338 E CB 1.744 31.447 29.700 0.006 0.000 1.085 338 E HN 0.578 nan 8.360 nan 0.000 0.398 339 E N 3.606 123.808 120.200 0.002 0.000 2.113 339 E HA -0.338 4.011 4.350 -0.002 0.000 0.210 339 E C 1.601 178.202 176.600 0.001 0.000 1.040 339 E CA 2.383 58.784 56.400 0.001 0.000 0.847 339 E CB -0.138 29.562 29.700 0.000 0.000 0.755 339 E HN 0.603 nan 8.360 nan 0.000 0.459 340 A N 0.291 123.112 122.820 0.001 0.000 1.933 340 A HA -0.030 4.289 4.320 -0.002 0.000 0.218 340 A C 2.429 180.013 177.584 0.000 0.000 1.175 340 A CA 2.320 54.357 52.037 0.000 0.000 0.628 340 A CB -0.995 18.005 19.000 0.000 0.000 0.814 340 A HN 0.415 nan 8.150 nan 0.000 0.444 341 A N 0.062 122.883 122.820 0.001 0.000 1.877 341 A HA -0.088 4.230 4.320 -0.002 0.000 0.216 341 A C 2.115 179.699 177.584 -0.000 0.000 1.186 341 A CA 1.541 53.578 52.037 0.001 0.000 0.620 341 A CB -0.615 18.387 19.000 0.003 0.000 0.822 341 A HN 0.502 nan 8.150 nan 0.000 0.443 342 I N -0.621 119.950 120.570 0.001 0.000 2.226 342 I HA -0.320 3.849 4.170 -0.002 0.000 0.245 342 I C 2.753 178.869 176.117 -0.001 0.000 1.100 342 I CA 1.626 62.926 61.300 0.001 0.000 1.374 342 I CB -0.473 37.529 38.000 0.003 0.000 1.057 342 I HN 0.431 nan 8.210 nan 0.000 0.413 343 Q N 0.519 120.318 119.800 -0.001 0.000 2.167 343 Q HA -0.108 4.231 4.340 -0.002 0.000 0.202 343 Q C 2.375 178.373 176.000 -0.003 0.000 0.970 343 Q CA 1.469 57.270 55.803 -0.002 0.000 0.855 343 Q CB -0.378 28.359 28.738 -0.002 0.000 0.911 343 Q HN 0.637 nan 8.270 nan 0.000 0.438 344 G N 0.855 109.653 108.800 -0.003 0.000 2.421 344 G HA2 -0.247 3.712 3.960 -0.002 0.000 0.216 344 G HA3 -0.247 3.712 3.960 -0.002 0.000 0.216 344 G C 1.516 176.412 174.900 -0.006 0.000 1.171 344 G CA 0.317 45.414 45.100 -0.004 0.000 0.775 344 G HN 0.064 nan 8.290 nan 0.000 0.543 345 R N 0.223 120.719 120.500 -0.007 0.000 2.073 345 R HA -0.032 4.307 4.340 -0.002 0.000 0.234 345 R C 2.830 179.124 176.300 -0.011 0.000 1.134 345 R CA 1.015 57.110 56.100 -0.009 0.000 0.952 345 R CB -1.260 29.034 30.300 -0.010 0.000 0.850 345 R HN 0.320 nan 8.270 nan 0.000 0.433 346 V N 1.233 121.142 119.914 -0.009 0.000 2.324 346 V HA -0.280 3.839 4.120 -0.002 0.000 0.250 346 V C 2.511 178.599 176.094 -0.010 0.000 1.060 346 V CA 2.010 64.305 62.300 -0.009 0.000 1.042 346 V CB -0.940 30.879 31.823 -0.006 0.000 0.650 346 V HN 0.356 nan 8.190 nan 0.000 0.450 347 A N -0.785 122.030 122.820 -0.008 0.000 1.873 347 A HA -0.275 4.044 4.320 -0.002 0.000 0.215 347 A C 2.285 179.864 177.584 -0.009 0.000 1.186 347 A CA 1.887 53.920 52.037 -0.008 0.000 0.616 347 A CB -0.553 18.443 19.000 -0.006 0.000 0.823 347 A HN 0.594 nan 8.150 nan 0.000 0.442 348 Q N -0.165 119.629 119.800 -0.010 0.000 2.061 348 Q HA -0.186 4.153 4.340 -0.002 0.000 0.204 348 Q C 1.950 177.942 176.000 -0.014 0.000 0.984 348 Q CA 2.074 57.870 55.803 -0.011 0.000 0.846 348 Q CB -0.277 28.454 28.738 -0.012 0.000 0.902 348 Q HN 0.716 nan 8.270 nan 0.000 0.421 349 I N 0.069 120.630 120.570 -0.017 0.000 2.353 349 I HA -0.223 3.946 4.170 -0.002 0.000 0.248 349 I C 2.740 178.846 176.117 -0.019 0.000 1.119 349 I CA 0.896 62.184 61.300 -0.021 0.000 1.417 349 I CB -0.423 37.562 38.000 -0.025 0.000 1.078 349 I HN 0.233 nan 8.210 nan 0.000 0.421 350 R N 1.122 121.613 120.500 -0.016 0.000 2.105 350 R HA -0.245 4.094 4.340 -0.002 0.000 0.239 350 R C 2.337 178.629 176.300 -0.012 0.000 1.135 350 R CA 1.765 57.857 56.100 -0.014 0.000 0.967 350 R CB -0.217 30.076 30.300 -0.011 0.000 0.861 350 R HN 0.437 nan 8.270 nan 0.000 0.442 351 Q N 0.327 120.120 119.800 -0.011 0.000 2.046 351 Q HA -0.213 4.126 4.340 -0.002 0.000 0.200 351 Q C 1.973 177.967 176.000 -0.010 0.000 0.975 351 Q CA 1.650 57.447 55.803 -0.009 0.000 0.836 351 Q CB 0.033 28.766 28.738 -0.008 0.000 0.896 351 Q HN 0.509 nan 8.270 nan 0.000 0.428 352 Q N 0.165 119.957 119.800 -0.013 0.000 2.135 352 Q HA -0.178 4.161 4.340 -0.002 0.000 0.204 352 Q C 2.139 178.130 176.000 -0.015 0.000 0.981 352 Q CA 1.657 57.452 55.803 -0.014 0.000 0.856 352 Q CB -0.166 28.561 28.738 -0.019 0.000 0.902 352 Q HN 0.502 nan 8.270 nan 0.000 0.425 353 I N 0.577 121.137 120.570 -0.017 0.000 2.226 353 I HA -0.231 3.938 4.170 -0.002 0.000 0.245 353 I C 2.340 178.451 176.117 -0.011 0.000 1.100 353 I CA 0.882 62.172 61.300 -0.017 0.000 1.374 353 I CB -0.313 37.675 38.000 -0.020 0.000 1.057 353 I HN 0.155 nan 8.210 nan 0.000 0.413 354 E N 1.367 121.561 120.200 -0.009 0.000 2.153 354 E HA -0.211 4.138 4.350 -0.002 0.000 0.194 354 E C 1.374 177.971 176.600 -0.004 0.000 0.988 354 E CA 1.201 57.598 56.400 -0.006 0.000 0.811 354 E CB -0.064 29.633 29.700 -0.005 0.000 0.746 354 E HN 0.693 nan 8.360 nan 0.000 0.466 355 E N -0.238 119.959 120.200 -0.004 0.000 2.423 355 E HA 0.412 4.761 4.350 -0.002 0.000 0.198 355 E C -0.016 176.583 176.600 -0.001 0.000 1.038 355 E CA -0.292 56.106 56.400 -0.002 0.000 1.011 355 E CB 0.490 30.188 29.700 -0.003 0.000 1.118 355 E HN -0.043 nan 8.360 nan 0.000 0.451 356 A N 1.180 124.000 122.820 -0.001 0.000 2.371 356 A HA 0.262 4.581 4.320 -0.002 0.000 0.257 356 A C 1.007 178.597 177.584 0.010 0.000 1.089 356 A CA -0.031 52.008 52.037 0.003 0.000 0.794 356 A CB 0.455 19.455 19.000 -0.000 0.000 1.029 356 A HN 0.329 nan 8.150 nan 0.000 0.488 357 T N -1.642 112.922 114.554 0.016 0.000 3.129 357 T HA 0.450 4.799 4.350 -0.002 0.000 0.267 357 T C 0.196 174.912 174.700 0.027 0.000 1.018 357 T CA 0.378 62.489 62.100 0.018 0.000 0.903 357 T CB -0.868 68.009 68.868 0.016 0.000 1.067 357 T HN 1.501 nan 8.240 nan 0.000 0.549 358 S N -0.824 114.898 115.700 0.037 0.000 2.567 358 S HA 0.366 4.835 4.470 -0.002 0.000 0.270 358 S C -0.433 174.205 174.600 0.062 0.000 1.152 358 S CA -0.792 57.440 58.200 0.054 0.000 0.835 358 S CB 1.288 64.533 63.200 0.075 0.000 1.115 358 S HN -0.088 nan 8.310 nan 0.000 0.459 359 D N 0.397 120.839 120.400 0.069 0.000 2.117 359 D HA -0.113 4.526 4.640 -0.002 0.000 0.197 359 D C 1.431 177.782 176.300 0.084 0.000 0.987 359 D CA 1.789 55.827 54.000 0.063 0.000 0.829 359 D CB -0.259 40.578 40.800 0.063 0.000 0.961 359 D HN 0.660 nan 8.370 nan 0.000 0.460 360 Y N 2.196 122.496 120.300 -0.001 0.000 2.128 360 Y HA -0.234 4.315 4.550 -0.002 0.000 0.284 360 Y C 1.828 177.722 175.900 -0.010 0.000 1.154 360 Y CA 1.765 59.864 58.100 -0.002 0.000 1.149 360 Y CB -0.101 38.359 38.460 0.000 0.000 0.976 360 Y HN -0.151 nan 8.280 nan 0.000 0.505 361 D N -0.218 120.232 120.400 0.082 0.000 2.084 361 D HA -0.202 4.437 4.640 -0.002 0.000 0.194 361 D C 2.297 178.551 176.300 -0.078 0.000 0.990 361 D CA 1.608 55.600 54.000 -0.014 0.000 0.826 361 D CB -0.529 40.296 40.800 0.041 0.000 0.971 361 D HN 0.343 nan 8.370 nan 0.000 0.453 362 R N 0.997 121.474 120.500 -0.038 0.000 2.094 362 R HA -0.191 4.148 4.340 -0.002 0.000 0.239 362 R C 1.988 178.245 176.300 -0.072 0.000 1.137 362 R CA 1.685 57.760 56.100 -0.042 0.000 0.943 362 R CB -0.079 30.211 30.300 -0.017 0.000 0.850 362 R HN 0.227 nan 8.270 nan 0.000 0.433 363 E N 0.640 120.786 120.200 -0.091 0.000 2.021 363 E HA -0.278 4.071 4.350 -0.002 0.000 0.200 363 E C 2.031 178.541 176.600 -0.149 0.000 1.015 363 E CA 2.312 58.646 56.400 -0.109 0.000 0.824 363 E CB -0.183 29.446 29.700 -0.117 0.000 0.762 363 E HN 0.528 nan 8.360 nan 0.000 0.454 364 K N 0.768 121.015 120.400 -0.255 0.000 2.103 364 K HA -0.144 4.175 4.320 -0.002 0.000 0.207 364 K C 2.156 178.664 176.600 -0.152 0.000 1.048 364 K CA 1.122 57.262 56.287 -0.245 0.000 0.930 364 K CB -0.176 32.090 32.500 -0.391 0.000 0.716 364 K HN 0.029 nan 8.250 nan 0.000 0.444 365 L N 2.453 123.598 121.223 -0.129 0.000 2.017 365 L HA -0.187 4.152 4.340 -0.002 0.000 0.208 365 L C 2.803 179.635 176.870 -0.063 0.000 1.073 365 L CA 2.162 56.952 54.840 -0.084 0.000 0.745 365 L CB -1.259 40.761 42.059 -0.064 0.000 0.894 365 L HN 0.555 nan 8.230 nan 0.000 0.432 366 Q N -1.090 118.675 119.800 -0.059 0.000 2.369 366 Q HA -0.153 4.186 4.340 -0.002 0.000 0.206 366 Q C 1.536 177.513 176.000 -0.038 0.000 0.963 366 Q CA 0.860 56.638 55.803 -0.041 0.000 0.894 366 Q CB -0.224 28.494 28.738 -0.033 0.000 0.965 366 Q HN 0.533 nan 8.270 nan 0.000 0.475 367 E N 1.241 121.410 120.200 -0.051 0.000 2.150 367 E HA -0.098 4.251 4.350 -0.002 0.000 0.193 367 E C 2.030 178.612 176.600 -0.030 0.000 0.985 367 E CA 0.655 57.032 56.400 -0.039 0.000 0.814 367 E CB 0.102 29.771 29.700 -0.052 0.000 0.752 367 E HN 0.372 nan 8.360 nan 0.000 0.466 368 R N 0.417 120.892 120.500 -0.041 0.000 2.062 368 R HA -0.097 4.242 4.340 -0.002 0.000 0.229 368 R C 2.701 178.988 176.300 -0.022 0.000 1.128 368 R CA 1.400 57.479 56.100 -0.035 0.000 0.960 368 R CB -0.450 29.820 30.300 -0.049 0.000 0.855 368 R HN 0.165 nan 8.270 nan 0.000 0.432 369 V N -1.422 118.478 119.914 -0.024 0.000 2.515 369 V HA -0.074 4.045 4.120 -0.002 0.000 0.250 369 V C 2.224 178.312 176.094 -0.009 0.000 1.058 369 V CA 1.699 63.990 62.300 -0.016 0.000 1.064 369 V CB -0.852 30.961 31.823 -0.017 0.000 0.675 369 V HN 0.251 nan 8.190 nan 0.000 0.461 370 A N 0.784 123.598 122.820 -0.009 0.000 1.902 370 A HA -0.175 4.144 4.320 -0.002 0.000 0.217 370 A C 2.334 179.921 177.584 0.005 0.000 1.181 370 A CA 2.203 54.238 52.037 -0.003 0.000 0.623 370 A CB -0.560 18.438 19.000 -0.004 0.000 0.818 370 A HN 0.625 nan 8.150 nan 0.000 0.443 371 K N -0.534 119.872 120.400 0.009 0.000 2.002 371 K HA -0.026 4.293 4.320 -0.002 0.000 0.209 371 K C 1.987 178.600 176.600 0.021 0.000 1.048 371 K CA 1.360 57.661 56.287 0.023 0.000 0.930 371 K CB -0.389 32.132 32.500 0.035 0.000 0.714 371 K HN 0.436 nan 8.250 nan 0.000 0.438 372 L N 0.459 121.689 121.223 0.012 0.000 1.988 372 L HA -0.154 4.185 4.340 -0.002 0.000 0.207 372 L C 2.489 179.363 176.870 0.007 0.000 1.071 372 L CA 1.221 56.066 54.840 0.009 0.000 0.744 372 L CB -0.457 41.602 42.059 0.002 0.000 0.893 372 L HN 0.217 nan 8.230 nan 0.000 0.433 373 A N -0.370 122.451 122.820 0.003 0.000 2.168 373 A HA -0.027 4.291 4.320 -0.002 0.000 0.215 373 A C 2.209 179.795 177.584 0.003 0.000 1.152 373 A CA 1.241 53.279 52.037 0.001 0.000 0.716 373 A CB -0.832 18.167 19.000 -0.002 0.000 0.794 373 A HN 0.496 nan 8.150 nan 0.000 0.465 374 G N -0.613 108.190 108.800 0.005 0.000 2.396 374 G HA2 0.369 4.328 3.960 -0.002 0.000 0.214 374 G HA3 0.369 4.328 3.960 -0.002 0.000 0.214 374 G C 1.127 176.031 174.900 0.006 0.000 1.166 374 G CA 0.636 45.740 45.100 0.006 0.000 0.793 374 G HN 1.662 nan 8.290 nan 0.000 0.533 375 G N -1.651 107.154 108.800 0.008 0.000 2.855 375 G HA2 0.016 3.975 3.960 -0.002 0.000 0.352 375 G HA3 0.016 3.975 3.960 -0.002 0.000 0.352 375 G C -0.634 174.269 174.900 0.006 0.000 1.415 375 G CA -0.331 44.773 45.100 0.007 0.000 0.871 375 G HN 0.985 nan 8.290 nan 0.000 0.543 376 V N 0.486 120.402 119.914 0.003 0.000 2.495 376 V HA 0.743 4.862 4.120 -0.002 0.000 0.298 376 V C 0.808 176.899 176.094 -0.004 0.000 1.031 376 V CA -0.078 62.221 62.300 -0.001 0.000 0.871 376 V CB 1.540 33.361 31.823 -0.002 0.000 0.988 376 V HN 2.029 nan 8.190 nan 0.000 0.432 377 A N 4.757 127.574 122.820 -0.006 0.000 2.269 377 A HA 0.693 5.012 4.320 -0.002 0.000 0.302 377 A C -0.430 177.146 177.584 -0.013 0.000 1.266 377 A CA -0.335 51.696 52.037 -0.009 0.000 0.894 377 A CB 0.467 19.461 19.000 -0.010 0.000 1.147 377 A HN 0.694 nan 8.150 nan 0.000 0.537 378 V N 5.077 124.983 119.914 -0.013 0.000 2.370 378 V HA 0.277 4.396 4.120 -0.002 0.000 0.279 378 V C 0.061 176.145 176.094 -0.017 0.000 1.029 378 V CA -0.137 62.154 62.300 -0.016 0.000 0.870 378 V CB 0.941 32.756 31.823 -0.014 0.000 0.984 378 V HN 0.728 nan 8.190 nan 0.000 0.451 379 I N 5.924 126.481 120.570 -0.021 0.000 2.331 379 I HA 0.401 4.570 4.170 -0.002 0.000 0.292 379 I C 0.080 176.184 176.117 -0.021 0.000 0.998 379 I CA -0.562 60.724 61.300 -0.023 0.000 1.267 379 I CB 1.119 39.101 38.000 -0.030 0.000 1.386 379 I HN 0.416 nan 8.210 nan 0.000 0.476 380 K N 6.714 127.103 120.400 -0.018 0.000 2.389 380 K HA 0.351 4.670 4.320 -0.002 0.000 0.261 380 K C -0.770 175.821 176.600 -0.016 0.000 1.014 380 K CA -0.655 55.623 56.287 -0.016 0.000 0.920 380 K CB 1.843 34.335 32.500 -0.014 0.000 1.149 380 K HN 0.301 nan 8.250 nan 0.000 0.444 381 V N 2.821 122.725 119.914 -0.017 0.000 2.397 381 V HA 0.151 4.269 4.120 -0.002 0.000 0.262 381 V C 1.045 177.131 176.094 -0.013 0.000 1.047 381 V CA -0.340 61.951 62.300 -0.016 0.000 1.003 381 V CB 0.427 32.239 31.823 -0.018 0.000 1.037 381 V HN 0.784 nan 8.190 nan 0.000 0.480 382 G N 3.408 112.201 108.800 -0.012 0.000 2.462 382 G HA2 0.825 4.784 3.960 -0.002 0.000 0.319 382 G HA3 0.825 4.784 3.960 -0.002 0.000 0.319 382 G C -0.388 174.506 174.900 -0.009 0.000 1.171 382 G CA 0.177 45.271 45.100 -0.010 0.000 0.920 382 G HN 1.162 nan 8.290 nan 0.000 0.499 383 A N -0.935 121.880 122.820 -0.008 0.000 2.467 383 A HA 0.771 5.090 4.320 -0.002 0.000 0.301 383 A C 0.785 178.365 177.584 -0.006 0.000 1.126 383 A CA 0.447 52.479 52.037 -0.007 0.000 0.632 383 A CB 0.327 19.323 19.000 -0.007 0.000 1.331 383 A HN 1.787 nan 8.150 nan 0.000 0.482 384 A N -0.682 122.135 122.820 -0.005 0.000 1.975 384 A HA 0.450 4.769 4.320 -0.002 0.000 0.215 384 A C 1.227 178.808 177.584 -0.004 0.000 1.170 384 A CA 2.270 54.304 52.037 -0.005 0.000 0.656 384 A CB -0.518 18.480 19.000 -0.004 0.000 0.821 384 A HN 2.159 nan 8.150 nan 0.000 0.449 385 T N -4.390 110.162 114.554 -0.004 0.000 2.906 385 T HA 0.463 4.812 4.350 -0.002 0.000 0.295 385 T C 0.381 175.079 174.700 -0.004 0.000 1.075 385 T CA 0.032 62.130 62.100 -0.003 0.000 1.005 385 T CB 1.911 70.777 68.868 -0.003 0.000 1.136 385 T HN 0.230 nan 8.240 nan 0.000 0.498 386 E N 0.503 120.701 120.200 -0.003 0.000 2.160 386 E HA -0.133 4.216 4.350 -0.002 0.000 0.195 386 E C 1.725 178.323 176.600 -0.003 0.000 0.991 386 E CA 1.311 57.709 56.400 -0.003 0.000 0.810 386 E CB -0.147 29.552 29.700 -0.002 0.000 0.742 386 E HN 0.575 nan 8.360 nan 0.000 0.466 387 V N 1.055 120.968 119.914 -0.002 0.000 2.270 387 V HA -0.244 3.875 4.120 -0.002 0.000 0.245 387 V C 2.088 178.180 176.094 -0.003 0.000 1.043 387 V CA 2.162 64.460 62.300 -0.002 0.000 1.014 387 V CB -0.633 31.189 31.823 -0.001 0.000 0.645 387 V HN 0.263 nan 8.190 nan 0.000 0.447 388 E N -0.165 120.032 120.200 -0.004 0.000 2.058 388 E HA -0.272 4.076 4.350 -0.002 0.000 0.194 388 E C 2.235 178.831 176.600 -0.006 0.000 0.997 388 E CA 1.691 58.088 56.400 -0.005 0.000 0.801 388 E CB -0.310 29.387 29.700 -0.005 0.000 0.746 388 E HN 0.419 nan 8.360 nan 0.000 0.450 389 M N 1.141 120.738 119.600 -0.006 0.000 2.082 389 M HA -0.215 4.264 4.480 -0.002 0.000 0.258 389 M C 1.692 177.987 176.300 -0.008 0.000 1.069 389 M CA 1.688 56.983 55.300 -0.008 0.000 1.102 389 M CB -0.234 32.361 32.600 -0.007 0.000 1.336 389 M HN -0.110 nan 8.290 nan 0.000 0.404 390 K N 0.596 120.992 120.400 -0.006 0.000 2.097 390 K HA -0.123 4.196 4.320 -0.002 0.000 0.206 390 K C 1.879 178.475 176.600 -0.006 0.000 1.049 390 K CA 1.534 57.818 56.287 -0.006 0.000 0.933 390 K CB -0.529 31.969 32.500 -0.004 0.000 0.717 390 K HN 0.594 nan 8.250 nan 0.000 0.442 391 E N 0.546 120.742 120.200 -0.006 0.000 2.072 391 E HA -0.137 4.212 4.350 -0.002 0.000 0.190 391 E C 2.093 178.688 176.600 -0.009 0.000 0.982 391 E CA 0.863 57.259 56.400 -0.006 0.000 0.803 391 E CB -0.017 29.680 29.700 -0.005 0.000 0.755 391 E HN 0.219 nan 8.360 nan 0.000 0.453 392 K N 1.747 122.141 120.400 -0.010 0.000 2.057 392 K HA -0.210 4.109 4.320 -0.002 0.000 0.207 392 K C 2.184 178.774 176.600 -0.017 0.000 1.049 392 K CA 1.318 57.597 56.287 -0.013 0.000 0.931 392 K CB 0.018 32.510 32.500 -0.013 0.000 0.714 392 K HN -0.109 nan 8.250 nan 0.000 0.440 393 K N 0.222 120.612 120.400 -0.016 0.000 2.074 393 K HA -0.181 4.138 4.320 -0.002 0.000 0.209 393 K C 1.949 178.536 176.600 -0.023 0.000 1.048 393 K CA 1.429 57.704 56.287 -0.020 0.000 0.926 393 K CB -0.222 32.268 32.500 -0.016 0.000 0.713 393 K HN 0.242 nan 8.250 nan 0.000 0.444 394 A N 1.386 124.197 122.820 -0.015 0.000 1.902 394 A HA -0.165 4.154 4.320 -0.002 0.000 0.217 394 A C 2.114 179.689 177.584 -0.016 0.000 1.181 394 A CA 1.474 53.505 52.037 -0.010 0.000 0.623 394 A CB -0.499 18.499 19.000 -0.003 0.000 0.818 394 A HN 0.333 nan 8.150 nan 0.000 0.443 395 R N -0.718 119.771 120.500 -0.017 0.000 2.081 395 R HA -0.102 4.237 4.340 -0.002 0.000 0.235 395 R C 2.066 178.344 176.300 -0.035 0.000 1.131 395 R CA 1.545 57.633 56.100 -0.020 0.000 0.960 395 R CB -0.564 29.726 30.300 -0.016 0.000 0.856 395 R HN 0.415 nan 8.270 nan 0.000 0.436 396 V N 1.314 121.202 119.914 -0.043 0.000 2.343 396 V HA -0.237 3.882 4.120 -0.002 0.000 0.247 396 V C 1.972 178.001 176.094 -0.108 0.000 1.051 396 V CA 1.849 64.112 62.300 -0.062 0.000 1.036 396 V CB -0.438 31.353 31.823 -0.054 0.000 0.654 396 V HN 0.381 nan 8.190 nan 0.000 0.451 397 E N -0.081 120.052 120.200 -0.112 0.000 2.077 397 E HA -0.225 4.124 4.350 -0.002 0.000 0.193 397 E C 1.958 178.401 176.600 -0.262 0.000 0.989 397 E CA 1.477 57.756 56.400 -0.201 0.000 0.800 397 E CB -0.206 29.442 29.700 -0.086 0.000 0.746 397 E HN 0.603 nan 8.360 nan 0.000 0.452 398 D N 0.672 121.024 120.400 -0.081 0.000 2.084 398 D HA -0.119 4.520 4.640 -0.002 0.000 0.196 398 D C 1.981 178.264 176.300 -0.029 0.000 0.985 398 D CA 1.429 55.430 54.000 0.001 0.000 0.826 398 D CB -0.424 40.388 40.800 0.020 0.000 0.978 398 D HN 0.151 nan 8.370 nan 0.000 0.456 399 A N 0.848 123.638 122.820 -0.049 0.000 1.940 399 A HA -0.170 4.149 4.320 -0.002 0.000 0.219 399 A C 2.160 179.707 177.584 -0.061 0.000 1.176 399 A CA 1.143 53.156 52.037 -0.039 0.000 0.631 399 A CB -0.771 18.206 19.000 -0.037 0.000 0.814 399 A HN 0.238 nan 8.150 nan 0.000 0.446 400 L N -0.389 120.751 121.223 -0.138 0.000 2.042 400 L HA -0.195 4.144 4.340 -0.002 0.000 0.210 400 L C 2.233 179.034 176.870 -0.114 0.000 1.076 400 L CA 2.541 57.283 54.840 -0.164 0.000 0.749 400 L CB -0.955 40.944 42.059 -0.265 0.000 0.893 400 L HN 0.604 nan 8.230 nan 0.000 0.432 401 H N -1.263 117.805 119.070 -0.004 0.000 2.357 401 H HA -0.001 4.554 4.556 -0.002 0.000 0.301 401 H C 2.170 177.498 175.328 -0.000 0.000 1.082 401 H CA 0.945 56.992 56.048 -0.003 0.000 1.342 401 H CB -0.124 29.635 29.762 -0.004 0.000 1.389 401 H HN 0.504 nan 8.280 nan 0.000 0.511 402 A N 0.390 123.275 122.820 0.109 0.000 1.902 402 A HA -0.192 4.127 4.320 -0.002 0.000 0.217 402 A C 2.330 179.938 177.584 0.041 0.000 1.181 402 A CA 2.097 54.172 52.037 0.062 0.000 0.623 402 A CB -0.887 18.137 19.000 0.039 0.000 0.818 402 A HN 0.378 nan 8.150 nan 0.000 0.443 403 T N -0.729 113.840 114.554 0.026 0.000 2.777 403 T HA -0.104 4.245 4.350 -0.002 0.000 0.266 403 T C 2.104 176.818 174.700 0.023 0.000 1.040 403 T CA 1.554 63.663 62.100 0.015 0.000 1.141 403 T CB -0.211 68.657 68.868 -0.000 0.000 0.868 403 T HN 0.495 nan 8.240 nan 0.000 0.444 404 R N 2.146 122.667 120.500 0.035 0.000 2.081 404 R HA 0.089 4.428 4.340 -0.002 0.000 0.235 404 R C 2.327 178.651 176.300 0.039 0.000 1.131 404 R CA 1.828 57.952 56.100 0.040 0.000 0.960 404 R CB -1.081 29.256 30.300 0.062 0.000 0.856 404 R HN 0.332 nan 8.270 nan 0.000 0.436 405 A N 0.099 122.947 122.820 0.047 0.000 1.972 405 A HA 0.013 4.332 4.320 -0.002 0.000 0.219 405 A C 2.348 179.950 177.584 0.029 0.000 1.169 405 A CA 1.688 53.747 52.037 0.038 0.000 0.635 405 A CB -0.918 18.107 19.000 0.042 0.000 0.810 405 A HN 0.494 nan 8.150 nan 0.000 0.446 406 A N -0.029 122.807 122.820 0.027 0.000 1.898 406 A HA 0.036 4.355 4.320 -0.002 0.000 0.216 406 A C 2.310 179.904 177.584 0.017 0.000 1.181 406 A CA 1.934 53.983 52.037 0.020 0.000 0.620 406 A CB -1.149 17.861 19.000 0.017 0.000 0.819 406 A HN 1.135 nan 8.150 nan 0.000 0.442 407 V N -1.955 117.969 119.914 0.017 0.000 2.515 407 V HA -0.204 3.915 4.120 -0.002 0.000 0.250 407 V C 1.849 177.952 176.094 0.015 0.000 1.058 407 V CA 2.251 64.559 62.300 0.014 0.000 1.064 407 V CB -0.964 30.867 31.823 0.013 0.000 0.675 407 V HN 0.594 nan 8.190 nan 0.000 0.461 408 E N 0.734 120.945 120.200 0.017 0.000 2.047 408 E HA -0.130 4.219 4.350 -0.002 0.000 0.191 408 E C 1.654 178.262 176.600 0.015 0.000 0.987 408 E CA 1.745 58.155 56.400 0.017 0.000 0.799 408 E CB -0.052 29.660 29.700 0.020 0.000 0.752 408 E HN 0.762 nan 8.360 nan 0.000 0.449 409 E N -0.608 119.601 120.200 0.016 0.000 2.758 409 E HA 0.239 4.588 4.350 -0.002 0.000 0.215 409 E C 0.136 176.744 176.600 0.014 0.000 0.985 409 E CA 0.056 56.464 56.400 0.014 0.000 1.102 409 E CB 1.513 31.221 29.700 0.014 0.000 1.042 409 E HN 0.266 nan 8.360 nan 0.000 0.480 410 G N 0.640 109.449 108.800 0.014 0.000 2.584 410 G HA2 -0.238 3.721 3.960 -0.002 0.000 0.229 410 G HA3 -0.238 3.721 3.960 -0.002 0.000 0.229 410 G C -0.721 174.188 174.900 0.015 0.000 1.320 410 G CA -0.319 44.789 45.100 0.014 0.000 0.891 410 G HN 0.175 nan 8.290 nan 0.000 0.573 411 V N -0.337 119.586 119.914 0.015 0.000 3.049 411 V HA 0.805 4.924 4.120 -0.002 0.000 0.309 411 V C 0.090 176.194 176.094 0.016 0.000 1.148 411 V CA 0.224 62.534 62.300 0.015 0.000 0.990 411 V CB 2.006 33.838 31.823 0.014 0.000 1.039 411 V HN 2.094 nan 8.190 nan 0.000 0.430 412 V N 1.761 121.685 119.914 0.017 0.000 3.078 412 V HA 0.959 5.077 4.120 -0.002 0.000 0.311 412 V C 0.110 176.215 176.094 0.018 0.000 1.138 412 V CA -0.827 61.484 62.300 0.019 0.000 1.007 412 V CB 1.603 33.438 31.823 0.019 0.000 1.045 412 V HN 1.545 nan 8.190 nan 0.000 0.432 413 A N 1.596 124.429 122.820 0.021 0.000 2.561 413 A HA 0.544 4.863 4.320 -0.002 0.000 0.251 413 A C 0.981 178.573 177.584 0.014 0.000 1.062 413 A CA 0.833 52.881 52.037 0.019 0.000 0.761 413 A CB -0.844 18.171 19.000 0.026 0.000 0.986 413 A HN 2.001 nan 8.150 nan 0.000 0.510 414 G N 1.175 109.980 108.800 0.007 0.000 2.489 414 G HA2 0.522 4.481 3.960 -0.002 0.000 0.271 414 G HA3 0.522 4.481 3.960 -0.002 0.000 0.271 414 G C 1.201 176.103 174.900 0.004 0.000 1.427 414 G CA -0.055 45.049 45.100 0.006 0.000 1.057 414 G HN 2.268 nan 8.290 nan 0.000 0.532 415 G N -2.226 106.577 108.800 0.004 0.000 2.179 415 G HA2 0.222 4.181 3.960 -0.002 0.000 0.257 415 G HA3 0.222 4.181 3.960 -0.002 0.000 0.257 415 G C 1.462 176.372 174.900 0.017 0.000 1.010 415 G CA 1.130 46.236 45.100 0.010 0.000 0.736 415 G HN 2.497 nan 8.290 nan 0.000 0.513 416 G N -2.837 105.971 108.800 0.014 0.000 2.153 416 G HA2 -0.163 3.796 3.960 -0.002 0.000 0.252 416 G HA3 -0.163 3.796 3.960 -0.002 0.000 0.252 416 G C 1.172 176.082 174.900 0.016 0.000 0.994 416 G CA 1.065 46.174 45.100 0.015 0.000 0.698 416 G HN 1.475 nan 8.290 nan 0.000 0.521 417 V N 0.076 120.000 119.914 0.017 0.000 2.599 417 V HA 0.169 4.288 4.120 -0.002 0.000 0.245 417 V C 3.090 179.199 176.094 0.026 0.000 1.046 417 V CA 2.404 64.716 62.300 0.020 0.000 1.065 417 V CB -0.629 31.202 31.823 0.013 0.000 0.703 417 V HN 0.790 nan 8.190 nan 0.000 0.464 418 A N 0.289 123.124 122.820 0.024 0.000 1.883 418 A HA -0.185 4.134 4.320 -0.002 0.000 0.217 418 A C 2.225 179.823 177.584 0.024 0.000 1.186 418 A CA 1.897 53.950 52.037 0.026 0.000 0.624 418 A CB -0.596 18.418 19.000 0.022 0.000 0.822 418 A HN 0.477 nan 8.150 nan 0.000 0.444 419 L N -1.009 120.226 121.223 0.021 0.000 2.046 419 L HA -0.125 4.214 4.340 -0.002 0.000 0.208 419 L C 2.499 179.381 176.870 0.021 0.000 1.077 419 L CA 1.425 56.277 54.840 0.019 0.000 0.747 419 L CB -0.333 41.737 42.059 0.017 0.000 0.896 419 L HN 0.477 nan 8.230 nan 0.000 0.432 420 I N -0.642 119.942 120.570 0.023 0.000 2.676 420 I HA -0.245 3.923 4.170 -0.002 0.000 0.259 420 I C 2.641 178.778 176.117 0.033 0.000 1.194 420 I CA 0.587 61.902 61.300 0.025 0.000 1.473 420 I CB 0.055 38.069 38.000 0.024 0.000 1.096 420 I HN 0.189 nan 8.210 nan 0.000 0.443 421 R N 0.629 121.152 120.500 0.037 0.000 2.056 421 R HA -0.129 4.210 4.340 -0.002 0.000 0.227 421 R C 2.281 178.602 176.300 0.035 0.000 1.149 421 R CA 2.313 58.440 56.100 0.044 0.000 0.937 421 R CB -0.852 29.477 30.300 0.049 0.000 0.835 421 R HN 0.338 nan 8.270 nan 0.000 0.430 422 V N -0.748 119.183 119.914 0.028 0.000 2.469 422 V HA -0.126 3.993 4.120 -0.002 0.000 0.251 422 V C 2.095 178.201 176.094 0.019 0.000 1.064 422 V CA 1.926 64.239 62.300 0.022 0.000 1.066 422 V CB -1.257 30.577 31.823 0.017 0.000 0.667 422 V HN 0.380 nan 8.190 nan 0.000 0.461 423 A N 1.672 124.504 122.820 0.020 0.000 1.898 423 A HA -0.122 4.197 4.320 -0.002 0.000 0.216 423 A C 2.559 180.154 177.584 0.018 0.000 1.181 423 A CA 2.323 54.371 52.037 0.017 0.000 0.620 423 A CB -1.029 17.980 19.000 0.016 0.000 0.819 423 A HN 0.946 nan 8.150 nan 0.000 0.442 424 S N 0.217 115.931 115.700 0.023 0.000 2.419 424 S HA -0.153 4.316 4.470 -0.002 0.000 0.233 424 S C 1.725 176.337 174.600 0.021 0.000 1.016 424 S CA 1.381 59.595 58.200 0.024 0.000 0.974 424 S CB -0.280 62.940 63.200 0.033 0.000 0.786 424 S HN 0.646 nan 8.310 nan 0.000 0.492 425 K N 1.417 121.829 120.400 0.020 0.000 2.031 425 K HA 0.168 4.487 4.320 -0.002 0.000 0.205 425 K C 1.383 177.991 176.600 0.013 0.000 1.049 425 K CA 0.935 57.232 56.287 0.017 0.000 0.939 425 K CB -0.458 32.052 32.500 0.017 0.000 0.717 425 K HN 0.358 nan 8.250 nan 0.000 0.438 426 L N 1.340 122.570 121.223 0.012 0.000 2.762 426 L HA 0.050 4.389 4.340 -0.002 0.000 0.250 426 L C 1.754 178.629 176.870 0.008 0.000 1.160 426 L CA -0.369 54.476 54.840 0.009 0.000 0.951 426 L CB -0.605 41.459 42.059 0.008 0.000 1.148 426 L HN 0.168 nan 8.230 nan 0.000 0.424 427 A N -0.519 122.307 122.820 0.009 0.000 2.172 427 A HA -0.123 4.196 4.320 -0.002 0.000 0.216 427 A C 1.577 179.165 177.584 0.006 0.000 1.154 427 A CA 1.099 53.141 52.037 0.008 0.000 0.701 427 A CB -0.124 18.881 19.000 0.009 0.000 0.789 427 A HN 0.369 nan 8.150 nan 0.000 0.465 428 D N -1.052 119.351 120.400 0.006 0.000 2.398 428 D HA 0.150 4.789 4.640 -0.002 0.000 0.210 428 D C 0.066 176.368 176.300 0.004 0.000 1.094 428 D CA -0.241 53.761 54.000 0.005 0.000 0.839 428 D CB 0.156 40.959 40.800 0.004 0.000 0.963 428 D HN 0.322 nan 8.370 nan 0.000 0.506 429 L N 1.933 123.159 121.223 0.004 0.000 2.490 429 L HA 0.103 4.442 4.340 -0.002 0.000 0.274 429 L C 0.189 177.061 176.870 0.003 0.000 1.201 429 L CA 0.626 55.468 54.840 0.004 0.000 0.869 429 L CB 0.162 42.223 42.059 0.004 0.000 1.123 429 L HN -0.200 nan 8.230 nan 0.000 0.484 430 R N 2.947 123.448 120.500 0.003 0.000 2.869 430 R HA 0.798 5.137 4.340 -0.002 0.000 0.263 430 R C -0.412 175.889 176.300 0.002 0.000 1.066 430 R CA -0.448 55.653 56.100 0.002 0.000 0.960 430 R CB 1.311 31.612 30.300 0.002 0.000 1.221 430 R HN 0.792 nan 8.270 nan 0.000 0.474 431 G N -0.646 108.155 108.800 0.002 0.000 3.105 431 G HA2 0.261 4.220 3.960 -0.002 0.000 0.277 431 G HA3 0.261 4.220 3.960 -0.002 0.000 0.277 431 G C -0.045 174.856 174.900 0.002 0.000 1.375 431 G CA -0.435 44.666 45.100 0.002 0.000 0.962 431 G HN 0.383 nan 8.290 nan 0.000 0.541 432 Q N -0.676 119.125 119.800 0.002 0.000 2.308 432 Q HA -0.061 4.278 4.340 -0.002 0.000 0.209 432 Q C 0.407 176.408 176.000 0.002 0.000 0.985 432 Q CA 1.709 57.513 55.803 0.001 0.000 0.881 432 Q CB -0.201 28.538 28.738 0.002 0.000 0.917 432 Q HN 0.625 nan 8.270 nan 0.000 0.443 433 N N -3.007 115.694 118.700 0.002 0.000 3.261 433 N HA 0.027 4.766 4.740 -0.002 0.000 0.248 433 N C -0.239 175.272 175.510 0.002 0.000 1.498 433 N CA -0.548 52.503 53.050 0.002 0.000 0.884 433 N CB 0.418 38.906 38.487 0.002 0.000 1.428 433 N HN -0.252 nan 8.380 nan 0.000 0.517 434 E N -0.236 119.965 120.200 0.002 0.000 2.085 434 E HA -0.158 4.191 4.350 -0.002 0.000 0.194 434 E C 0.505 177.106 176.600 0.002 0.000 0.994 434 E CA 1.845 58.246 56.400 0.002 0.000 0.801 434 E CB -0.346 29.355 29.700 0.002 0.000 0.743 434 E HN 0.590 nan 8.360 nan 0.000 0.453 435 D N 0.135 120.537 120.400 0.003 0.000 2.104 435 D HA -0.166 4.473 4.640 -0.002 0.000 0.194 435 D C 1.939 178.241 176.300 0.003 0.000 0.994 435 D CA 1.125 55.126 54.000 0.003 0.000 0.830 435 D CB -0.293 40.509 40.800 0.003 0.000 0.959 435 D HN 0.382 nan 8.370 nan 0.000 0.452 436 Q N 0.126 119.928 119.800 0.003 0.000 2.181 436 Q HA -0.130 4.209 4.340 -0.002 0.000 0.205 436 Q C 1.811 177.813 176.000 0.003 0.000 0.980 436 Q CA 0.935 56.740 55.803 0.003 0.000 0.862 436 Q CB -0.283 28.456 28.738 0.003 0.000 0.905 436 Q HN 0.469 nan 8.270 nan 0.000 0.429 437 N N 0.159 118.860 118.700 0.003 0.000 2.106 437 N HA -0.137 4.602 4.740 -0.002 0.000 0.188 437 N C 2.011 177.523 175.510 0.003 0.000 1.029 437 N CA 1.222 54.273 53.050 0.003 0.000 0.848 437 N CB -0.098 38.391 38.487 0.003 0.000 1.007 437 N HN 0.132 nan 8.380 nan 0.000 0.423 438 V N 0.150 120.066 119.914 0.003 0.000 2.594 438 V HA -0.015 4.104 4.120 -0.002 0.000 0.253 438 V C 1.986 178.082 176.094 0.004 0.000 1.069 438 V CA 2.103 64.405 62.300 0.004 0.000 1.082 438 V CB -1.148 30.678 31.823 0.004 0.000 0.680 438 V HN 0.273 nan 8.190 nan 0.000 0.469 439 G N 0.403 109.206 108.800 0.004 0.000 2.421 439 G HA2 -0.208 3.750 3.960 -0.002 0.000 0.216 439 G HA3 -0.208 3.750 3.960 -0.002 0.000 0.216 439 G C 1.555 176.458 174.900 0.005 0.000 1.171 439 G CA 1.329 46.432 45.100 0.005 0.000 0.775 439 G HN 0.563 nan 8.290 nan 0.000 0.543 440 I N 0.318 120.891 120.570 0.004 0.000 2.179 440 I HA -0.158 4.011 4.170 -0.002 0.000 0.242 440 I C 2.763 178.883 176.117 0.005 0.000 1.088 440 I CA 1.055 62.357 61.300 0.004 0.000 1.357 440 I CB -0.119 37.883 38.000 0.004 0.000 1.051 440 I HN 0.007 nan 8.210 nan 0.000 0.409 441 K N 0.607 121.010 120.400 0.005 0.000 2.057 441 K HA -0.104 4.215 4.320 -0.002 0.000 0.207 441 K C 2.134 178.738 176.600 0.006 0.000 1.049 441 K CA 1.032 57.323 56.287 0.005 0.000 0.931 441 K CB -0.906 31.597 32.500 0.005 0.000 0.714 441 K HN 0.193 nan 8.250 nan 0.000 0.440 442 V N 1.686 121.604 119.914 0.006 0.000 2.282 442 V HA -0.303 3.816 4.120 -0.002 0.000 0.249 442 V C 2.463 178.562 176.094 0.007 0.000 1.057 442 V CA 2.207 64.510 62.300 0.006 0.000 1.032 442 V CB -0.830 30.997 31.823 0.007 0.000 0.645 442 V HN 0.339 nan 8.190 nan 0.000 0.447 443 A N -0.581 122.243 122.820 0.007 0.000 1.898 443 A HA -0.103 4.216 4.320 -0.002 0.000 0.216 443 A C 2.189 179.778 177.584 0.008 0.000 1.181 443 A CA 1.611 53.653 52.037 0.007 0.000 0.620 443 A CB -0.479 18.525 19.000 0.006 0.000 0.819 443 A HN 0.504 nan 8.150 nan 0.000 0.442 444 L N -1.032 120.195 121.223 0.007 0.000 2.046 444 L HA -0.180 4.159 4.340 -0.002 0.000 0.208 444 L C 2.808 179.683 176.870 0.009 0.000 1.077 444 L CA 1.830 56.675 54.840 0.009 0.000 0.747 444 L CB -0.516 41.548 42.059 0.008 0.000 0.896 444 L HN 0.464 nan 8.230 nan 0.000 0.432 445 R N 0.458 120.963 120.500 0.008 0.000 2.092 445 R HA -0.131 4.208 4.340 -0.002 0.000 0.231 445 R C 2.293 178.597 176.300 0.007 0.000 1.119 445 R CA 1.232 57.336 56.100 0.007 0.000 0.970 445 R CB -0.152 30.152 30.300 0.006 0.000 0.864 445 R HN 0.327 nan 8.270 nan 0.000 0.440 446 A N 0.729 123.554 122.820 0.008 0.000 2.015 446 A HA -0.113 4.206 4.320 -0.002 0.000 0.219 446 A C 2.047 179.637 177.584 0.010 0.000 1.163 446 A CA 1.163 53.205 52.037 0.009 0.000 0.646 446 A CB -0.339 18.667 19.000 0.011 0.000 0.806 446 A HN 0.348 nan 8.150 nan 0.000 0.448 447 M N -0.572 119.034 119.600 0.011 0.000 2.549 447 M HA -0.101 4.378 4.480 -0.002 0.000 0.260 447 M C 1.244 177.551 176.300 0.011 0.000 1.076 447 M CA 1.006 56.313 55.300 0.012 0.000 1.090 447 M CB -0.210 32.398 32.600 0.012 0.000 1.418 447 M HN 0.469 nan 8.290 nan 0.000 0.486 448 E N 0.037 120.242 120.200 0.009 0.000 2.447 448 E HA 0.080 4.429 4.350 -0.002 0.000 0.195 448 E C 2.011 178.612 176.600 0.002 0.000 1.028 448 E CA 0.292 56.695 56.400 0.006 0.000 0.876 448 E CB 0.143 29.846 29.700 0.004 0.000 0.885 448 E HN 0.457 nan 8.360 nan 0.000 0.500 449 A N 2.529 125.351 122.820 0.004 0.000 1.865 449 A HA -0.138 4.181 4.320 -0.002 0.000 0.217 449 A C -0.291 177.294 177.584 0.001 0.000 1.191 449 A CA 1.343 53.381 52.037 0.002 0.000 0.623 449 A CB -1.460 17.543 19.000 0.006 0.000 0.826 449 A HN 0.115 nan 8.150 nan 0.000 0.444 450 P HA -0.164 nan 4.420 nan 0.000 0.214 450 P C 1.762 179.064 177.300 0.002 0.000 1.163 450 P CA 1.162 64.266 63.100 0.006 0.000 0.889 450 P CB -0.110 31.596 31.700 0.011 0.000 0.790 451 L N -0.278 120.945 121.223 0.000 0.000 2.017 451 L HA -0.153 4.186 4.340 -0.002 0.000 0.208 451 L C 2.314 179.168 176.870 -0.026 0.000 1.073 451 L CA 1.889 56.725 54.840 -0.007 0.000 0.745 451 L CB -0.753 41.300 42.059 -0.009 0.000 0.894 451 L HN -0.209 nan 8.230 nan 0.000 0.432 452 R N -1.019 119.465 120.500 -0.027 0.000 2.096 452 R HA -0.206 4.133 4.340 -0.002 0.000 0.235 452 R C 2.289 178.572 176.300 -0.028 0.000 1.127 452 R CA 1.389 57.467 56.100 -0.036 0.000 0.968 452 R CB -0.462 29.823 30.300 -0.025 0.000 0.861 452 R HN 0.415 nan 8.270 nan 0.000 0.440 453 Q N 1.308 121.099 119.800 -0.015 0.000 2.046 453 Q HA -0.066 4.273 4.340 -0.002 0.000 0.200 453 Q C 1.898 177.895 176.000 -0.006 0.000 0.975 453 Q CA 1.549 57.346 55.803 -0.008 0.000 0.836 453 Q CB -0.205 28.532 28.738 -0.002 0.000 0.896 453 Q HN 0.327 nan 8.270 nan 0.000 0.428 454 I N -0.437 120.132 120.570 -0.002 0.000 2.151 454 I HA -0.295 3.874 4.170 -0.002 0.000 0.243 454 I C 2.023 178.148 176.117 0.013 0.000 1.080 454 I CA 1.253 62.560 61.300 0.011 0.000 1.339 454 I CB -0.355 37.659 38.000 0.023 0.000 1.039 454 I HN 0.071 nan 8.210 nan 0.000 0.409 455 V N 0.491 120.392 119.914 -0.021 0.000 2.626 455 V HA -0.235 3.884 4.120 -0.002 0.000 0.252 455 V C 2.275 178.345 176.094 -0.040 0.000 1.067 455 V CA 1.213 63.475 62.300 -0.063 0.000 1.081 455 V CB -0.417 31.287 31.823 -0.197 0.000 0.686 455 V HN 0.343 nan 8.190 nan 0.000 0.468 456 L N 0.785 121.991 121.223 -0.029 0.000 2.027 456 L HA -0.083 4.256 4.340 -0.002 0.000 0.206 456 L C 2.141 179.008 176.870 -0.005 0.000 1.074 456 L CA 1.857 56.686 54.840 -0.018 0.000 0.745 456 L CB -0.789 41.261 42.059 -0.014 0.000 0.898 456 L HN 0.291 nan 8.230 nan 0.000 0.433 457 N N -1.317 117.383 118.700 0.001 0.000 2.453 457 N HA -0.138 4.601 4.740 -0.002 0.000 0.183 457 N C 1.576 177.094 175.510 0.013 0.000 1.041 457 N CA 1.265 54.319 53.050 0.006 0.000 0.900 457 N CB -0.591 37.900 38.487 0.007 0.000 0.961 457 N HN 0.406 nan 8.380 nan 0.000 0.443 458 C N -0.572 118.741 119.300 0.021 0.000 2.626 458 C HA 0.269 4.728 4.460 -0.002 0.000 0.266 458 C C 1.719 176.725 174.990 0.027 0.000 1.317 458 C CA 0.246 59.285 59.018 0.036 0.000 1.716 458 C CB -1.120 26.670 27.740 0.082 0.000 1.819 458 C HN 0.606 nan 8.230 nan 0.000 0.578 459 G N 1.090 109.897 108.800 0.012 0.000 2.148 459 G HA2 -0.180 3.779 3.960 -0.002 0.000 0.254 459 G HA3 -0.180 3.779 3.960 -0.002 0.000 0.254 459 G C -0.143 174.761 174.900 0.006 0.000 0.981 459 G CA 0.381 45.486 45.100 0.009 0.000 0.670 459 G HN 0.514 nan 8.290 nan 0.000 0.528 460 E N 0.334 120.532 120.200 -0.003 0.000 2.254 460 E HA 0.434 4.783 4.350 -0.002 0.000 0.258 460 E C 0.276 176.849 176.600 -0.045 0.000 1.033 460 E CA -0.721 55.666 56.400 -0.022 0.000 0.893 460 E CB 0.556 30.230 29.700 -0.044 0.000 1.204 460 E HN 0.512 nan 8.360 nan 0.000 0.425 461 E N 2.599 122.770 120.200 -0.050 0.000 2.052 461 E HA 0.089 4.438 4.350 -0.002 0.000 0.283 461 E C -1.546 175.008 176.600 -0.077 0.000 1.071 461 E CA -1.563 54.810 56.400 -0.046 0.000 0.851 461 E CB 0.918 30.604 29.700 -0.024 0.000 1.066 461 E HN 0.194 nan 8.360 nan 0.000 0.396 462 P HA -0.203 nan 4.420 nan 0.000 0.218 462 P C 1.306 178.569 177.300 -0.061 0.000 1.149 462 P CA 1.219 64.269 63.100 -0.083 0.000 0.817 462 P CB 0.290 31.956 31.700 -0.056 0.000 0.785 463 S N -1.172 114.505 115.700 -0.038 0.000 2.489 463 S HA -0.015 4.454 4.470 -0.002 0.000 0.228 463 S C 1.975 176.565 174.600 -0.016 0.000 0.995 463 S CA 0.599 58.786 58.200 -0.022 0.000 0.934 463 S CB -1.349 61.843 63.200 -0.013 0.000 0.771 463 S HN -0.028 nan 8.310 nan 0.000 0.522 464 V N 1.391 121.292 119.914 -0.021 0.000 2.379 464 V HA -0.025 4.094 4.120 -0.002 0.000 0.243 464 V C 2.610 178.711 176.094 0.012 0.000 1.035 464 V CA 1.216 63.515 62.300 -0.003 0.000 1.035 464 V CB -0.556 31.269 31.823 0.003 0.000 0.673 464 V HN 0.431 nan 8.190 nan 0.000 0.457 465 V N 0.673 120.565 119.914 -0.037 0.000 2.343 465 V HA -0.229 3.890 4.120 -0.002 0.000 0.247 465 V C 2.737 178.840 176.094 0.014 0.000 1.051 465 V CA 2.002 64.277 62.300 -0.042 0.000 1.036 465 V CB -1.173 30.404 31.823 -0.410 0.000 0.654 465 V HN 0.533 nan 8.190 nan 0.000 0.451 466 A N 0.703 123.508 122.820 -0.026 0.000 1.902 466 A HA -0.297 4.022 4.320 -0.002 0.000 0.217 466 A C 2.085 179.687 177.584 0.030 0.000 1.181 466 A CA 2.331 54.369 52.037 0.001 0.000 0.623 466 A CB -0.915 18.078 19.000 -0.012 0.000 0.818 466 A HN 0.644 nan 8.150 nan 0.000 0.443 467 N N -0.728 117.986 118.700 0.023 0.000 2.104 467 N HA -0.136 4.603 4.740 -0.002 0.000 0.190 467 N C 1.634 177.168 175.510 0.041 0.000 1.024 467 N CA 2.427 55.492 53.050 0.026 0.000 0.853 467 N CB -0.363 38.132 38.487 0.014 0.000 1.008 467 N HN 0.377 nan 8.380 nan 0.000 0.424 468 T N -0.507 114.077 114.554 0.051 0.000 2.701 468 T HA -0.052 4.297 4.350 -0.002 0.000 0.263 468 T C 1.934 176.715 174.700 0.134 0.000 1.040 468 T CA 1.305 63.427 62.100 0.038 0.000 1.147 468 T CB -0.447 68.377 68.868 -0.072 0.000 0.865 468 T HN 0.040 nan 8.240 nan 0.000 0.426 469 V N 1.832 121.847 119.914 0.169 0.000 2.392 469 V HA -0.194 3.925 4.120 -0.002 0.000 0.249 469 V C 2.499 178.694 176.094 0.169 0.000 1.059 469 V CA 1.537 63.931 62.300 0.156 0.000 1.051 469 V CB -0.522 31.356 31.823 0.092 0.000 0.658 469 V HN 0.466 nan 8.190 nan 0.000 0.455 470 K N 0.256 120.723 120.400 0.111 0.000 2.097 470 K HA -0.083 4.236 4.320 -0.002 0.000 0.205 470 K C 2.222 178.876 176.600 0.090 0.000 1.050 470 K CA 1.418 57.757 56.287 0.086 0.000 0.938 470 K CB -0.581 31.951 32.500 0.053 0.000 0.718 470 K HN 0.566 nan 8.250 nan 0.000 0.442 471 G N 1.253 110.106 108.800 0.088 0.000 2.471 471 G HA2 -0.094 3.865 3.960 -0.002 0.000 0.219 471 G HA3 -0.094 3.865 3.960 -0.002 0.000 0.219 471 G C 0.853 175.787 174.900 0.057 0.000 1.125 471 G CA 0.657 45.790 45.100 0.055 0.000 0.775 471 G HN 0.349 nan 8.290 nan 0.000 0.548 472 G N -0.747 108.149 108.800 0.160 0.000 2.489 472 G HA2 0.432 4.391 3.960 -0.002 0.000 0.271 472 G HA3 0.432 4.391 3.960 -0.002 0.000 0.271 472 G C -1.031 173.930 174.900 0.102 0.000 1.427 472 G CA 0.011 45.181 45.100 0.116 0.000 1.057 472 G HN 0.281 nan 8.290 nan 0.000 0.532 473 D N -3.740 116.714 120.400 0.090 0.000 2.655 473 D HA 0.504 5.143 4.640 -0.002 0.000 0.229 473 D C 0.483 176.848 176.300 0.109 0.000 1.229 473 D CA 0.998 55.042 54.000 0.075 0.000 0.807 473 D CB 1.364 42.171 40.800 0.012 0.000 1.514 473 D HN 1.163 nan 8.370 nan 0.000 0.444 474 G N 1.913 110.764 108.800 0.086 0.000 2.552 474 G HA2 -0.304 3.655 3.960 -0.002 0.000 0.265 474 G HA3 -0.304 3.655 3.960 -0.002 0.000 0.265 474 G C 0.281 175.248 174.900 0.112 0.000 1.234 474 G CA 0.005 45.154 45.100 0.083 0.000 0.944 474 G HN 0.598 nan 8.290 nan 0.000 0.568 475 N N 0.585 119.348 118.700 0.105 0.000 2.416 475 N HA 0.108 4.847 4.740 -0.002 0.000 0.215 475 N C 0.086 175.685 175.510 0.147 0.000 1.208 475 N CA 0.358 53.468 53.050 0.100 0.000 0.834 475 N CB -0.251 38.277 38.487 0.068 0.000 1.072 475 N HN 0.491 nan 8.380 nan 0.000 0.472 476 Y N 0.560 120.893 120.300 0.055 0.000 2.359 476 Y HA 0.481 5.031 4.550 -0.001 0.000 0.334 476 Y C 0.714 176.684 175.900 0.117 0.000 1.058 476 Y CA -0.296 57.852 58.100 0.080 0.000 1.244 476 Y CB 0.346 38.847 38.460 0.068 0.000 1.187 476 Y HN 0.078 nan 8.280 nan 0.000 0.510 477 G N 4.140 112.709 108.800 -0.385 0.000 2.846 477 G HA2 0.245 4.204 3.960 -0.002 0.000 0.299 477 G HA3 0.245 4.204 3.960 -0.002 0.000 0.299 477 G C -2.387 172.380 174.900 -0.223 0.000 1.242 477 G CA -0.887 44.041 45.100 -0.288 0.000 0.800 477 G HN 0.553 nan 8.290 nan 0.000 0.538 478 Y N 1.394 121.518 120.300 -0.293 0.000 2.341 478 Y HA 0.592 5.146 4.550 0.006 0.000 0.338 478 Y C -0.292 175.438 175.900 -0.284 0.000 0.965 478 Y CA -1.237 56.585 58.100 -0.464 0.000 1.108 478 Y CB 1.692 39.821 38.460 -0.552 0.000 1.180 478 Y HN 0.413 nan 8.280 nan 0.000 0.458 479 N N 4.887 123.204 118.700 -0.639 0.000 2.521 479 N HA 0.183 4.922 4.740 -0.002 0.000 0.236 479 N C 0.393 175.499 175.510 -0.673 0.000 1.067 479 N CA 0.522 53.291 53.050 -0.468 0.000 0.939 479 N CB 1.315 39.610 38.487 -0.321 0.000 1.201 479 N HN 0.908 nan 8.380 nan 0.000 0.511 480 A N 3.489 126.081 122.820 -0.381 0.000 2.121 480 A HA -0.001 4.318 4.320 -0.002 0.000 0.218 480 A C 2.000 179.484 177.584 -0.167 0.000 1.154 480 A CA 1.488 53.400 52.037 -0.207 0.000 0.679 480 A CB -0.346 18.684 19.000 0.050 0.000 0.795 480 A HN 0.701 nan 8.150 nan 0.000 0.458 481 A N -0.152 122.570 122.820 -0.164 0.000 1.841 481 A HA -0.069 4.250 4.320 -0.002 0.000 0.214 481 A C 2.389 179.895 177.584 -0.130 0.000 1.195 481 A CA 2.310 54.279 52.037 -0.112 0.000 0.611 481 A CB -1.168 17.778 19.000 -0.090 0.000 0.835 481 A HN 0.765 nan 8.150 nan 0.000 0.443 482 T N -3.209 111.239 114.554 -0.177 0.000 3.065 482 T HA 0.181 4.530 4.350 -0.002 0.000 0.252 482 T C 0.265 174.836 174.700 -0.215 0.000 1.099 482 T CA 0.750 62.754 62.100 -0.159 0.000 1.063 482 T CB -0.358 68.427 68.868 -0.138 0.000 0.948 482 T HN 0.568 nan 8.240 nan 0.000 0.506 483 E N 1.318 121.291 120.200 -0.378 0.000 2.320 483 E HA -0.130 4.219 4.350 -0.002 0.000 0.234 483 E C -0.862 175.470 176.600 -0.446 0.000 1.183 483 E CA 0.422 56.517 56.400 -0.508 0.000 0.713 483 E CB -0.922 28.694 29.700 -0.140 0.000 1.226 483 E HN 0.662 nan 8.360 nan 0.000 0.382 484 E N -0.379 119.486 120.200 -0.559 0.000 2.383 484 E HA 0.336 4.685 4.350 -0.002 0.000 0.275 484 E C -0.589 175.810 176.600 -0.336 0.000 0.918 484 E CA -0.724 55.513 56.400 -0.270 0.000 0.764 484 E CB 0.995 30.630 29.700 -0.107 0.000 1.252 484 E HN 0.042 nan 8.360 nan 0.000 0.449 485 Y N 0.177 120.455 120.300 -0.036 0.000 2.295 485 Y HA 0.584 5.131 4.550 -0.005 0.000 0.331 485 Y C 1.333 177.234 175.900 0.002 0.000 1.311 485 Y CA 0.857 58.933 58.100 -0.040 0.000 1.430 485 Y CB 1.231 39.726 38.460 0.058 0.000 1.339 485 Y HN 0.697 nan 8.280 nan 0.000 0.552 486 G N 0.264 109.164 108.800 0.165 0.000 2.345 486 G HA2 -0.037 3.922 3.960 -0.002 0.000 0.285 486 G HA3 -0.037 3.922 3.960 -0.002 0.000 0.285 486 G C -1.875 173.134 174.900 0.182 0.000 1.297 486 G CA -1.169 44.057 45.100 0.210 0.000 0.875 486 G HN 0.568 nan 8.290 nan 0.000 0.506 487 N N 1.181 119.972 118.700 0.152 0.000 2.415 487 N HA 0.133 4.872 4.740 -0.002 0.000 0.246 487 N C 1.785 177.329 175.510 0.056 0.000 1.078 487 N CA -0.559 52.565 53.050 0.124 0.000 0.942 487 N CB 0.693 39.243 38.487 0.104 0.000 1.140 487 N HN 0.414 nan 8.380 nan 0.000 0.501 488 M N 3.166 122.788 119.600 0.037 0.000 2.108 488 M HA -0.217 4.262 4.480 -0.002 0.000 0.257 488 M C 1.629 177.936 176.300 0.011 0.000 1.071 488 M CA 1.308 56.612 55.300 0.007 0.000 1.093 488 M CB -0.528 32.075 32.600 0.004 0.000 1.345 488 M HN 0.571 nan 8.290 nan 0.000 0.403 489 I N 0.306 120.891 120.570 0.024 0.000 2.252 489 I HA -0.258 3.911 4.170 -0.002 0.000 0.245 489 I C 1.905 178.032 176.117 0.016 0.000 1.102 489 I CA 1.450 62.762 61.300 0.020 0.000 1.385 489 I CB -1.432 36.582 38.000 0.025 0.000 1.064 489 I HN 0.250 nan 8.210 nan 0.000 0.414 490 D N 0.579 120.992 120.400 0.022 0.000 2.144 490 D HA -0.134 4.505 4.640 -0.002 0.000 0.200 490 D C 2.164 178.469 176.300 0.009 0.000 0.978 490 D CA 1.079 55.090 54.000 0.018 0.000 0.833 490 D CB -0.162 40.655 40.800 0.027 0.000 0.961 490 D HN 0.320 nan 8.370 nan 0.000 0.470 491 M N -0.389 119.214 119.600 0.004 0.000 2.686 491 M HA 0.103 4.582 4.480 -0.002 0.000 0.246 491 M C 1.059 177.350 176.300 -0.016 0.000 1.096 491 M CA 0.567 55.860 55.300 -0.012 0.000 1.076 491 M CB 0.192 32.775 32.600 -0.027 0.000 1.504 491 M HN 0.044 nan 8.290 nan 0.000 0.524 492 G N 1.962 110.758 108.800 -0.007 0.000 2.198 492 G HA2 -0.257 3.702 3.960 -0.002 0.000 0.260 492 G HA3 -0.257 3.702 3.960 -0.002 0.000 0.260 492 G C 0.001 174.894 174.900 -0.011 0.000 1.025 492 G CA -0.102 44.993 45.100 -0.008 0.000 0.769 492 G HN 0.545 nan 8.290 nan 0.000 0.507 493 I N 0.779 121.341 120.570 -0.014 0.000 2.388 493 I HA 0.519 4.688 4.170 -0.002 0.000 0.281 493 I C 0.177 176.291 176.117 -0.006 0.000 1.046 493 I CA -0.844 60.446 61.300 -0.016 0.000 1.187 493 I CB 0.485 38.466 38.000 -0.032 0.000 1.351 493 I HN 0.215 nan 8.210 nan 0.000 0.472 494 L N 3.454 124.677 121.223 -0.001 0.000 2.479 494 L HA 0.779 5.118 4.340 -0.002 0.000 0.255 494 L C -1.347 175.528 176.870 0.008 0.000 1.026 494 L CA -0.754 54.090 54.840 0.006 0.000 0.842 494 L CB 1.626 43.690 42.059 0.008 0.000 1.444 494 L HN 0.070 nan 8.230 nan 0.000 0.409 495 D N -0.563 119.845 120.400 0.012 0.000 2.671 495 D HA 0.479 5.118 4.640 -0.002 0.000 0.232 495 D C -2.843 173.468 176.300 0.018 0.000 1.114 495 D CA -1.260 52.749 54.000 0.016 0.000 0.858 495 D CB 2.354 43.164 40.800 0.017 0.000 1.544 495 D HN 0.349 nan 8.370 nan 0.000 0.471 496 P HA 0.070 nan 4.420 nan 0.000 0.267 496 P C 0.861 178.174 177.300 0.021 0.000 1.205 496 P CA 0.083 63.196 63.100 0.022 0.000 0.765 496 P CB 0.553 32.269 31.700 0.026 0.000 0.828 497 T N 2.224 116.789 114.554 0.019 0.000 2.822 497 T HA -0.211 4.138 4.350 -0.002 0.000 0.270 497 T C 1.586 176.297 174.700 0.018 0.000 1.064 497 T CA 1.267 63.378 62.100 0.018 0.000 1.131 497 T CB -0.277 68.600 68.868 0.015 0.000 0.858 497 T HN 0.495 nan 8.240 nan 0.000 0.483 498 K N 1.054 121.467 120.400 0.021 0.000 2.097 498 K HA -0.092 4.227 4.320 -0.002 0.000 0.206 498 K C 2.438 179.059 176.600 0.033 0.000 1.049 498 K CA 1.397 57.699 56.287 0.024 0.000 0.933 498 K CB -0.251 32.265 32.500 0.027 0.000 0.717 498 K HN 0.372 nan 8.250 nan 0.000 0.442 499 V N -1.002 118.933 119.914 0.035 0.000 2.453 499 V HA -0.126 3.993 4.120 -0.002 0.000 0.247 499 V C 1.751 177.870 176.094 0.043 0.000 1.048 499 V CA 2.149 64.475 62.300 0.042 0.000 1.049 499 V CB -0.721 31.123 31.823 0.035 0.000 0.672 499 V HN 0.236 nan 8.190 nan 0.000 0.457 500 T N 0.303 114.876 114.554 0.031 0.000 2.833 500 T HA -0.124 4.224 4.350 -0.002 0.000 0.269 500 T C 1.949 176.665 174.700 0.025 0.000 1.054 500 T CA 2.048 64.165 62.100 0.028 0.000 1.135 500 T CB -0.330 68.551 68.868 0.022 0.000 0.869 500 T HN 0.618 nan 8.240 nan 0.000 0.466 501 R N 0.868 121.380 120.500 0.019 0.000 2.057 501 R HA -0.043 4.296 4.340 -0.002 0.000 0.229 501 R C 2.601 178.899 176.300 -0.005 0.000 1.136 501 R CA 1.580 57.681 56.100 0.002 0.000 0.952 501 R CB -0.336 29.961 30.300 -0.006 0.000 0.848 501 R HN 0.211 nan 8.270 nan 0.000 0.430 502 S N 0.806 116.522 115.700 0.026 0.000 2.370 502 S HA -0.170 4.299 4.470 -0.002 0.000 0.226 502 S C 2.025 176.725 174.600 0.167 0.000 1.033 502 S CA 1.238 59.481 58.200 0.071 0.000 1.011 502 S CB -0.327 62.988 63.200 0.192 0.000 0.852 502 S HN 0.571 nan 8.310 nan 0.000 0.457 503 A N 1.638 124.537 122.820 0.132 0.000 1.865 503 A HA -0.071 4.248 4.320 -0.002 0.000 0.217 503 A C 2.134 179.774 177.584 0.095 0.000 1.191 503 A CA 1.337 53.448 52.037 0.123 0.000 0.623 503 A CB -0.865 18.177 19.000 0.071 0.000 0.826 503 A HN 0.454 nan 8.150 nan 0.000 0.444 504 L N -0.724 120.527 121.223 0.047 0.000 2.017 504 L HA -0.251 4.088 4.340 -0.002 0.000 0.208 504 L C 2.860 179.732 176.870 0.002 0.000 1.073 504 L CA 2.055 56.908 54.840 0.023 0.000 0.745 504 L CB -0.575 41.487 42.059 0.006 0.000 0.894 504 L HN 0.566 nan 8.230 nan 0.000 0.432 505 Q N -1.228 118.543 119.800 -0.050 0.000 2.020 505 Q HA -0.241 4.098 4.340 -0.002 0.000 0.202 505 Q C 2.068 177.996 176.000 -0.120 0.000 0.982 505 Q CA 1.855 57.579 55.803 -0.131 0.000 0.838 505 Q CB -0.292 28.299 28.738 -0.246 0.000 0.899 505 Q HN 0.454 nan 8.270 nan 0.000 0.423 506 Y N 0.512 120.814 120.300 0.003 0.000 2.181 506 Y HA -0.213 4.335 4.550 -0.003 0.000 0.288 506 Y C 2.445 178.347 175.900 0.003 0.000 1.146 506 Y CA 1.028 59.130 58.100 0.003 0.000 1.164 506 Y CB -0.758 37.702 38.460 0.001 0.000 0.982 506 Y HN 0.153 nan 8.280 nan 0.000 0.515 507 A N 0.012 122.926 122.820 0.158 0.000 1.908 507 A HA -0.171 4.148 4.320 -0.002 0.000 0.218 507 A C 2.446 180.066 177.584 0.060 0.000 1.181 507 A CA 2.055 54.146 52.037 0.090 0.000 0.627 507 A CB -1.239 17.799 19.000 0.064 0.000 0.818 507 A HN 0.399 nan 8.150 nan 0.000 0.445 508 A N -1.041 121.803 122.820 0.040 0.000 2.014 508 A HA 0.009 4.328 4.320 -0.002 0.000 0.218 508 A C 2.383 179.982 177.584 0.025 0.000 1.163 508 A CA 1.882 53.932 52.037 0.022 0.000 0.652 508 A CB -0.758 18.244 19.000 0.004 0.000 0.808 508 A HN 0.568 nan 8.150 nan 0.000 0.449 509 S N 0.014 115.736 115.700 0.038 0.000 2.344 509 S HA -0.164 4.305 4.470 -0.002 0.000 0.217 509 S C 2.003 176.635 174.600 0.052 0.000 1.033 509 S CA 2.195 60.422 58.200 0.046 0.000 1.017 509 S CB -0.776 62.474 63.200 0.082 0.000 0.941 509 S HN 0.614 nan 8.310 nan 0.000 0.430 510 V N 2.087 122.041 119.914 0.068 0.000 2.343 510 V HA -0.044 4.075 4.120 -0.002 0.000 0.247 510 V C 2.870 178.986 176.094 0.037 0.000 1.051 510 V CA 1.671 64.001 62.300 0.050 0.000 1.036 510 V CB -1.932 29.919 31.823 0.047 0.000 0.654 510 V HN 0.590 nan 8.190 nan 0.000 0.451 511 A N 1.360 124.201 122.820 0.035 0.000 1.940 511 A HA -0.067 4.251 4.320 -0.002 0.000 0.219 511 A C 2.386 179.984 177.584 0.022 0.000 1.176 511 A CA 2.204 54.256 52.037 0.026 0.000 0.631 511 A CB -1.349 17.666 19.000 0.024 0.000 0.814 511 A HN 0.599 nan 8.150 nan 0.000 0.446 512 G N -0.319 108.494 108.800 0.022 0.000 2.394 512 G HA2 -0.092 3.867 3.960 -0.002 0.000 0.214 512 G HA3 -0.092 3.867 3.960 -0.002 0.000 0.214 512 G C 1.563 176.475 174.900 0.019 0.000 1.176 512 G CA 0.903 46.014 45.100 0.018 0.000 0.786 512 G HN 0.420 nan 8.290 nan 0.000 0.533 513 L N -0.270 120.967 121.223 0.023 0.000 1.989 513 L HA -0.107 4.232 4.340 -0.002 0.000 0.211 513 L C 2.924 179.807 176.870 0.022 0.000 1.071 513 L CA 1.704 56.558 54.840 0.023 0.000 0.749 513 L CB -0.389 41.686 42.059 0.027 0.000 0.890 513 L HN 0.262 nan 8.230 nan 0.000 0.431 514 M N -0.229 119.384 119.600 0.022 0.000 2.149 514 M HA -0.226 4.253 4.480 -0.002 0.000 0.261 514 M C 2.168 178.478 176.300 0.018 0.000 1.064 514 M CA 1.823 57.135 55.300 0.020 0.000 1.102 514 M CB -0.061 32.552 32.600 0.021 0.000 1.369 514 M HN 0.153 nan 8.290 nan 0.000 0.408 515 I N -0.457 120.123 120.570 0.017 0.000 2.676 515 I HA -0.161 4.008 4.170 -0.002 0.000 0.259 515 I C 1.128 177.254 176.117 0.016 0.000 1.194 515 I CA 1.302 62.611 61.300 0.015 0.000 1.473 515 I CB -0.372 37.636 38.000 0.014 0.000 1.096 515 I HN 0.418 nan 8.210 nan 0.000 0.443 516 T N -2.975 111.590 114.554 0.017 0.000 3.275 516 T HA 0.218 4.567 4.350 -0.002 0.000 0.265 516 T C 0.288 175.001 174.700 0.022 0.000 0.978 516 T CA -0.358 61.753 62.100 0.019 0.000 0.923 516 T CB -0.234 68.644 68.868 0.018 0.000 1.126 516 T HN -0.130 nan 8.240 nan 0.000 0.538 517 T N 1.883 116.450 114.554 0.022 0.000 2.758 517 T HA 0.355 4.704 4.350 -0.002 0.000 0.285 517 T C 0.522 175.238 174.700 0.026 0.000 0.981 517 T CA -0.554 61.559 62.100 0.022 0.000 0.965 517 T CB 1.727 70.604 68.868 0.016 0.000 0.927 517 T HN 0.134 nan 8.240 nan 0.000 0.448 518 E N 0.771 120.995 120.200 0.040 0.000 2.473 518 E HA 0.156 4.505 4.350 -0.002 0.000 0.204 518 E C 0.135 176.778 176.600 0.072 0.000 0.994 518 E CA 0.132 56.577 56.400 0.075 0.000 0.945 518 E CB 0.668 30.435 29.700 0.111 0.000 0.990 518 E HN 0.574 nan 8.360 nan 0.000 0.493 519 C N 0.638 119.928 119.300 -0.018 0.000 2.782 519 C HA 0.634 5.093 4.460 -0.002 0.000 0.328 519 C C -1.271 173.627 174.990 -0.153 0.000 1.145 519 C CA -0.670 58.222 59.018 -0.210 0.000 1.358 519 C CB 0.407 28.002 27.740 -0.242 0.000 1.841 519 C HN 0.089 nan 8.230 nan 0.000 0.477 520 M N 5.343 124.835 119.600 -0.180 0.000 2.321 520 M HA 0.604 5.083 4.480 -0.002 0.000 0.315 520 M C -1.036 175.310 176.300 0.078 0.000 1.052 520 M CA -0.618 54.693 55.300 0.019 0.000 0.936 520 M CB 2.043 34.757 32.600 0.190 0.000 1.639 520 M HN 0.387 nan 8.290 nan 0.000 0.433 521 V N 1.447 121.390 119.914 0.050 0.000 2.487 521 V HA 0.756 4.875 4.120 -0.002 0.000 0.298 521 V C -0.313 175.752 176.094 -0.047 0.000 1.028 521 V CA -0.375 61.935 62.300 0.016 0.000 0.860 521 V CB 2.033 33.844 31.823 -0.020 0.000 0.991 521 V HN 0.961 nan 8.190 nan 0.000 0.427 522 T N 2.019 116.503 114.554 -0.117 0.000 2.821 522 T HA 0.389 4.737 4.350 -0.002 0.000 0.306 522 T C -1.387 173.213 174.700 -0.166 0.000 1.313 522 T CA -0.562 61.408 62.100 -0.216 0.000 1.012 522 T CB 1.876 70.458 68.868 -0.476 0.000 1.298 522 T HN 0.633 nan 8.240 nan 0.000 0.502 523 D N 1.743 122.059 120.400 -0.140 0.000 2.382 523 D HA 0.317 4.956 4.640 -0.002 0.000 0.240 523 D C 0.298 176.536 176.300 -0.105 0.000 1.146 523 D CA 0.102 54.045 54.000 -0.094 0.000 0.897 523 D CB 0.484 41.239 40.800 -0.074 0.000 1.197 523 D HN 0.402 nan 8.370 nan 0.000 0.432 524 L N 3.051 124.239 121.223 -0.058 0.000 2.452 524 L HA 0.234 4.573 4.340 -0.002 0.000 0.267 524 L C -1.301 175.543 176.870 -0.043 0.000 1.188 524 L CA -1.295 53.521 54.840 -0.040 0.000 0.821 524 L CB 0.243 42.297 42.059 -0.009 0.000 1.102 524 L HN 0.361 nan 8.230 nan 0.000 0.470 525 P HA 0.000 nan 4.420 nan 0.000 0.216 525 P CA 0.000 63.082 63.100 -0.030 0.000 0.800 525 P CB 0.000 31.688 31.700 -0.021 0.000 0.726