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 2nwc_1_A DATA FIRST_RESID 2 DATA SEQUENCE AAKDVKFGND ARVKMLRGVN VLADAVKVTL GPKGRNVVLD KSFGAPTITK DATA SEQUENCE DGVSVAREIE LEDKFENMGA QMVKEVASKA NDAAGDGTTT ATVLAQAIIT DATA SEQUENCE EGLKAVAAGM NPMDLKRGID KAVTAAVEEL KALSVPCSDS KAIAQVGTIS DATA SEQUENCE ANSDETVGKL IAEAMDKVGK EGVITVEDGT GLQDELDVVE GMQFDRGYLS DATA SEQUENCE PYFINKPETG AVELESPFIL LADKKISNIR EMLPVLEAVA KAGKPLLIIA DATA SEQUENCE EDVEGEALAT LVVNTMRGIV KVAAVKAPGF GDRRKAMLQD IATLTGGTVI DATA SEQUENCE SEEIGMELEK ATLEDLGQAK RVVINKDTTT IIDGVGEEAA IQGRVAQIRQ DATA SEQUENCE QIEEATSDYD REKLQERVAK LAGGVAVIKV GAATEVEMKE KKARVEDALH DATA SEQUENCE ATRAAVEEGV VAGGGVALIR VASKLADLRG QNEDQNVGIK VALRAMEAPL DATA SEQUENCE RQIVLNCGEE PSVVANTVKG GDGNYGYNAA TEEYGNMIDM GILDPTKVTR DATA SEQUENCE SALQYAASVA GLMITTECMV 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 0.000 177.582 177.584 -0.003 0.000 1.274 2 A CA 0.000 52.033 52.037 -0.006 0.000 0.836 2 A CB 0.000 18.992 19.000 -0.013 0.000 0.831 3 A N 3.093 125.914 122.820 0.001 0.000 2.462 3 A HA 0.612 4.927 4.320 -0.007 0.000 0.243 3 A C 0.302 177.889 177.584 0.005 0.000 1.076 3 A CA 0.158 52.200 52.037 0.008 0.000 0.773 3 A CB 0.227 19.235 19.000 0.013 0.000 1.010 3 A HN 0.629 nan 8.150 nan 0.000 0.493 4 K N 1.161 121.569 120.400 0.014 0.000 2.221 4 K HA 0.407 4.723 4.320 -0.007 0.000 0.243 4 K C -1.321 175.303 176.600 0.041 0.000 0.968 4 K CA -0.708 55.586 56.287 0.011 0.000 0.846 4 K CB 1.627 34.131 32.500 0.006 0.000 1.141 4 K HN 0.698 nan 8.250 nan 0.000 0.434 5 D N 1.344 121.776 120.400 0.053 0.000 2.349 5 D HA 0.294 4.929 4.640 -0.007 0.000 0.232 5 D C -1.187 175.269 176.300 0.260 0.000 1.071 5 D CA -0.523 53.576 54.000 0.166 0.000 0.832 5 D CB 1.045 41.968 40.800 0.205 0.000 1.086 5 D HN 0.055 nan 8.370 nan 0.000 0.504 6 V N 4.433 124.449 119.914 0.170 0.000 2.417 6 V HA 0.463 4.578 4.120 -0.007 0.000 0.291 6 V C 0.270 176.276 176.094 -0.147 0.000 1.024 6 V CA -0.762 61.545 62.300 0.011 0.000 0.861 6 V CB 1.708 33.492 31.823 -0.065 0.000 0.985 6 V HN 0.345 nan 8.190 nan 0.000 0.436 7 K N 3.532 123.722 120.400 -0.350 0.000 2.318 7 K HA 0.753 5.068 4.320 -0.007 0.000 0.249 7 K C -1.584 174.684 176.600 -0.554 0.000 0.942 7 K CA -0.510 55.511 56.287 -0.443 0.000 0.808 7 K CB 2.459 34.528 32.500 -0.719 0.000 1.189 7 K HN 0.463 nan 8.250 nan 0.000 0.428 8 F N -0.199 119.697 119.950 -0.090 0.000 2.579 8 F HA 0.404 4.927 4.527 -0.007 0.000 0.324 8 F C 1.301 177.071 175.800 -0.051 0.000 1.058 8 F CA -0.004 57.968 58.000 -0.047 0.000 0.944 8 F CB 1.572 40.554 39.000 -0.031 0.000 1.245 8 F HN 0.818 nan 8.300 nan 0.000 0.477 9 G N 1.673 110.580 108.800 0.178 0.000 2.684 9 G HA2 -0.470 3.486 3.960 -0.007 0.000 0.342 9 G HA3 -0.470 3.486 3.960 -0.007 0.000 0.342 9 G C 1.310 176.233 174.900 0.038 0.000 1.316 9 G CA 1.001 46.155 45.100 0.090 0.000 0.994 9 G HN 0.868 nan 8.290 nan 0.000 0.541 10 N N 0.389 119.104 118.700 0.026 0.000 2.061 10 N HA -0.210 4.526 4.740 -0.007 0.000 0.193 10 N C 1.872 177.374 175.510 -0.014 0.000 1.030 10 N CA 2.354 55.407 53.050 0.005 0.000 0.856 10 N CB -0.327 38.162 38.487 0.004 0.000 1.023 10 N HN 0.575 nan 8.380 nan 0.000 0.424 11 D N 0.474 120.861 120.400 -0.021 0.000 2.116 11 D HA -0.126 4.509 4.640 -0.007 0.000 0.193 11 D C 1.870 178.099 176.300 -0.119 0.000 0.998 11 D CA 1.635 55.596 54.000 -0.065 0.000 0.836 11 D CB -0.414 40.347 40.800 -0.065 0.000 0.951 11 D HN 0.419 nan 8.370 nan 0.000 0.449 12 A N 0.852 123.602 122.820 -0.117 0.000 1.877 12 A HA -0.208 4.108 4.320 -0.007 0.000 0.216 12 A C 2.249 179.796 177.584 -0.062 0.000 1.186 12 A CA 2.350 54.301 52.037 -0.144 0.000 0.620 12 A CB -0.678 18.258 19.000 -0.106 0.000 0.822 12 A HN 0.506 nan 8.150 nan 0.000 0.443 13 R N 0.138 120.621 120.500 -0.028 0.000 2.193 13 R HA 0.013 4.349 4.340 -0.007 0.000 0.213 13 R C 1.692 177.990 176.300 -0.003 0.000 1.055 13 R CA 1.292 57.389 56.100 -0.005 0.000 0.995 13 R CB -1.008 29.295 30.300 0.005 0.000 0.893 13 R HN 0.461 nan 8.270 nan 0.000 0.459 14 V N -0.592 119.313 119.914 -0.015 0.000 2.427 14 V HA -0.089 4.026 4.120 -0.007 0.000 0.248 14 V C 1.958 178.051 176.094 -0.003 0.000 1.051 14 V CA 1.123 63.417 62.300 -0.009 0.000 1.048 14 V CB -0.433 31.382 31.823 -0.014 0.000 0.666 14 V HN 0.081 nan 8.190 nan 0.000 0.456 15 K N -0.058 120.335 120.400 -0.013 0.000 2.057 15 K HA -0.086 4.230 4.320 -0.007 0.000 0.207 15 K C 2.174 178.805 176.600 0.050 0.000 1.049 15 K CA 2.214 58.513 56.287 0.020 0.000 0.931 15 K CB -0.518 31.986 32.500 0.007 0.000 0.714 15 K HN 0.546 nan 8.250 nan 0.000 0.440 16 M N 0.527 120.154 119.600 0.045 0.000 2.086 16 M HA -0.182 4.294 4.480 -0.007 0.000 0.261 16 M C 2.136 178.456 176.300 0.033 0.000 1.067 16 M CA 1.170 56.499 55.300 0.049 0.000 1.116 16 M CB -0.146 32.479 32.600 0.041 0.000 1.348 16 M HN 0.060 nan 8.290 nan 0.000 0.407 17 L N 0.221 121.457 121.223 0.023 0.000 2.012 17 L HA -0.206 4.129 4.340 -0.007 0.000 0.210 17 L C 2.353 179.234 176.870 0.018 0.000 1.073 17 L CA 1.983 56.834 54.840 0.018 0.000 0.748 17 L CB -0.722 41.345 42.059 0.013 0.000 0.891 17 L HN 0.262 nan 8.230 nan 0.000 0.431 18 R N -0.600 119.912 120.500 0.020 0.000 2.105 18 R HA -0.117 4.219 4.340 -0.007 0.000 0.239 18 R C 2.191 178.505 176.300 0.022 0.000 1.135 18 R CA 1.509 57.621 56.100 0.020 0.000 0.967 18 R CB -0.852 29.461 30.300 0.021 0.000 0.861 18 R HN 0.546 nan 8.270 nan 0.000 0.442 19 G N -0.124 108.694 108.800 0.029 0.000 2.418 19 G HA2 -0.243 3.713 3.960 -0.007 0.000 0.217 19 G HA3 -0.243 3.713 3.960 -0.007 0.000 0.217 19 G C 1.367 176.278 174.900 0.018 0.000 1.158 19 G CA 0.943 46.059 45.100 0.027 0.000 0.771 19 G HN 0.365 nan 8.290 nan 0.000 0.545 20 V N -0.218 119.707 119.914 0.018 0.000 2.667 20 V HA -0.050 4.066 4.120 -0.007 0.000 0.252 20 V C 2.186 178.287 176.094 0.012 0.000 1.065 20 V CA 2.036 64.344 62.300 0.014 0.000 1.083 20 V CB -0.498 31.334 31.823 0.016 0.000 0.692 20 V HN 0.170 nan 8.190 nan 0.000 0.468 21 N N 1.159 119.866 118.700 0.012 0.000 2.120 21 N HA -0.099 4.637 4.740 -0.007 0.000 0.188 21 N C 1.802 177.317 175.510 0.008 0.000 1.024 21 N CA 1.885 54.941 53.050 0.010 0.000 0.852 21 N CB -0.598 37.895 38.487 0.010 0.000 1.003 21 N HN 0.516 nan 8.380 nan 0.000 0.424 22 V N 1.361 121.281 119.914 0.009 0.000 2.295 22 V HA -0.176 3.940 4.120 -0.007 0.000 0.246 22 V C 2.381 178.478 176.094 0.004 0.000 1.049 22 V CA 1.085 63.389 62.300 0.007 0.000 1.024 22 V CB -0.645 31.183 31.823 0.008 0.000 0.648 22 V HN 0.191 nan 8.190 nan 0.000 0.447 23 L N 1.091 122.317 121.223 0.004 0.000 1.970 23 L HA -0.112 4.224 4.340 -0.007 0.000 0.212 23 L C 2.479 179.350 176.870 0.001 0.000 1.071 23 L CA 2.569 57.410 54.840 0.001 0.000 0.751 23 L CB -1.037 41.023 42.059 0.001 0.000 0.889 23 L HN 0.207 nan 8.230 nan 0.000 0.432 24 A N -0.833 121.990 122.820 0.004 0.000 1.902 24 A HA -0.226 4.090 4.320 -0.007 0.000 0.217 24 A C 1.984 179.570 177.584 0.003 0.000 1.181 24 A CA 1.927 53.966 52.037 0.004 0.000 0.623 24 A CB -0.968 18.037 19.000 0.007 0.000 0.818 24 A HN 0.583 nan 8.150 nan 0.000 0.443 25 D N 0.004 120.406 120.400 0.004 0.000 2.178 25 D HA -0.015 4.621 4.640 -0.007 0.000 0.201 25 D C 2.118 178.419 176.300 0.001 0.000 0.980 25 D CA 1.385 55.387 54.000 0.003 0.000 0.842 25 D CB -0.340 40.462 40.800 0.004 0.000 0.948 25 D HN 0.446 nan 8.370 nan 0.000 0.472 26 A N 0.149 122.969 122.820 0.000 0.000 1.929 26 A HA -0.055 4.261 4.320 -0.007 0.000 0.216 26 A C 2.395 179.977 177.584 -0.004 0.000 1.176 26 A CA 0.827 52.862 52.037 -0.002 0.000 0.628 26 A CB -0.327 18.672 19.000 -0.003 0.000 0.816 26 A HN 0.158 nan 8.150 nan 0.000 0.444 27 V N 0.861 120.774 119.914 -0.003 0.000 2.685 27 V HA -0.129 3.987 4.120 -0.007 0.000 0.244 27 V C 2.489 178.581 176.094 -0.003 0.000 1.054 27 V CA 1.792 64.089 62.300 -0.005 0.000 1.076 27 V CB -0.294 31.525 31.823 -0.006 0.000 0.725 27 V HN 0.799 nan 8.190 nan 0.000 0.467 28 K N 1.369 121.770 120.400 0.000 0.000 2.283 28 K HA -0.098 4.218 4.320 -0.007 0.000 0.202 28 K C 1.781 178.382 176.600 0.002 0.000 1.048 28 K CA 1.844 58.133 56.287 0.002 0.000 0.948 28 K CB -0.537 31.966 32.500 0.005 0.000 0.742 28 K HN 0.490 nan 8.250 nan 0.000 0.458 29 V N 0.092 120.007 119.914 0.000 0.000 3.141 29 V HA -0.102 4.014 4.120 -0.007 0.000 0.265 29 V C 2.114 178.207 176.094 -0.001 0.000 1.126 29 V CA 1.649 63.949 62.300 0.000 0.000 1.141 29 V CB -1.049 30.774 31.823 -0.001 0.000 0.743 29 V HN 0.515 nan 8.190 nan 0.000 0.492 30 T N -2.423 112.129 114.554 -0.003 0.000 3.100 30 T HA 0.256 4.601 4.350 -0.007 0.000 0.253 30 T C 0.520 175.218 174.700 -0.004 0.000 1.118 30 T CA -0.108 61.989 62.100 -0.005 0.000 1.058 30 T CB -0.197 68.666 68.868 -0.008 0.000 0.953 30 T HN 0.330 nan 8.240 nan 0.000 0.515 31 L N 2.530 123.753 121.223 0.000 0.000 2.367 31 L HA 0.577 4.912 4.340 -0.007 0.000 0.275 31 L C 0.917 177.790 176.870 0.005 0.000 1.129 31 L CA 1.456 56.298 54.840 0.003 0.000 0.839 31 L CB -0.221 41.842 42.059 0.006 0.000 1.133 31 L HN 0.690 nan 8.230 nan 0.000 0.453 32 G N 4.412 113.213 108.800 0.002 0.000 2.757 32 G HA2 -0.179 3.777 3.960 -0.007 0.000 0.638 32 G HA3 -0.179 3.777 3.960 -0.007 0.000 0.638 32 G C -2.032 172.864 174.900 -0.006 0.000 1.344 32 G CA -0.394 44.706 45.100 0.002 0.000 0.855 32 G HN 0.505 nan 8.290 nan 0.000 0.537 33 P HA 0.046 nan 4.420 nan 0.000 0.217 33 P C 1.258 178.550 177.300 -0.013 0.000 1.150 33 P CA 1.423 64.511 63.100 -0.020 0.000 0.832 33 P CB 0.085 31.764 31.700 -0.034 0.000 0.787 34 K N 0.152 120.549 120.400 -0.005 0.000 2.684 34 K HA 0.231 4.547 4.320 -0.007 0.000 0.215 34 K C 0.778 177.378 176.600 0.001 0.000 1.073 34 K CA -0.301 55.985 56.287 -0.001 0.000 1.197 34 K CB -0.078 32.425 32.500 0.006 0.000 0.955 34 K HN 0.088 nan 8.250 nan 0.000 0.473 35 G N 1.392 110.190 108.800 -0.002 0.000 2.432 35 G HA2 -0.001 3.955 3.960 -0.007 0.000 0.239 35 G HA3 -0.001 3.955 3.960 -0.007 0.000 0.239 35 G C 0.176 175.074 174.900 -0.004 0.000 1.291 35 G CA -0.409 44.689 45.100 -0.002 0.000 0.863 35 G HN 0.174 nan 8.290 nan 0.000 0.560 36 R N 1.095 121.593 120.500 -0.003 0.000 2.546 36 R HA 0.179 4.515 4.340 -0.007 0.000 0.266 36 R C 0.073 176.369 176.300 -0.007 0.000 1.086 36 R CA -0.664 55.433 56.100 -0.004 0.000 1.160 36 R CB 0.420 30.718 30.300 -0.003 0.000 1.138 36 R HN 0.634 nan 8.270 nan 0.000 0.567 37 N N -0.767 117.928 118.700 -0.008 0.000 2.529 37 N HA 0.244 4.979 4.740 -0.007 0.000 0.278 37 N C -0.901 174.603 175.510 -0.010 0.000 1.146 37 N CA -0.323 52.721 53.050 -0.010 0.000 0.980 37 N CB 1.204 39.684 38.487 -0.011 0.000 1.124 37 N HN 0.104 nan 8.380 nan 0.000 0.458 38 V N 2.165 122.071 119.914 -0.012 0.000 2.495 38 V HA 0.344 4.460 4.120 -0.007 0.000 0.298 38 V C -0.312 175.773 176.094 -0.014 0.000 1.031 38 V CA -0.814 61.479 62.300 -0.012 0.000 0.871 38 V CB 1.769 33.585 31.823 -0.011 0.000 0.988 38 V HN 0.324 nan 8.190 nan 0.000 0.432 39 V N 6.480 126.385 119.914 -0.014 0.000 2.370 39 V HA 0.471 4.587 4.120 -0.007 0.000 0.279 39 V C -0.235 175.848 176.094 -0.017 0.000 1.029 39 V CA -0.398 61.891 62.300 -0.017 0.000 0.870 39 V CB 1.277 33.091 31.823 -0.016 0.000 0.984 39 V HN 0.627 nan 8.190 nan 0.000 0.451 40 L N 3.868 125.079 121.223 -0.022 0.000 2.305 40 L HA 0.549 4.885 4.340 -0.007 0.000 0.284 40 L C -0.326 176.528 176.870 -0.026 0.000 1.013 40 L CA -0.554 54.274 54.840 -0.021 0.000 0.819 40 L CB 1.678 43.725 42.059 -0.021 0.000 1.227 40 L HN 0.475 nan 8.230 nan 0.000 0.417 41 D N 3.151 123.540 120.400 -0.019 0.000 2.304 41 D HA 0.232 4.867 4.640 -0.007 0.000 0.250 41 D C -0.224 176.065 176.300 -0.019 0.000 1.107 41 D CA 0.029 54.017 54.000 -0.020 0.000 0.885 41 D CB 1.101 41.896 40.800 -0.007 0.000 1.192 41 D HN 0.332 nan 8.370 nan 0.000 0.436 42 K N 1.049 121.426 120.400 -0.038 0.000 2.148 42 K HA 0.289 4.605 4.320 -0.007 0.000 0.239 42 K C 1.180 177.801 176.600 0.034 0.000 1.018 42 K CA -0.685 55.583 56.287 -0.032 0.000 0.923 42 K CB 0.920 33.327 32.500 -0.154 0.000 1.117 42 K HN 0.226 nan 8.250 nan 0.000 0.477 43 S N 0.168 115.950 115.700 0.137 0.000 2.428 43 S HA -0.002 4.463 4.470 -0.007 0.000 0.230 43 S C -0.025 174.748 174.600 0.288 0.000 1.014 43 S CA 0.905 59.228 58.200 0.206 0.000 0.957 43 S CB -0.204 63.139 63.200 0.237 0.000 0.784 43 S HN 0.473 nan 8.310 nan 0.000 0.499 44 F N -1.394 118.555 119.950 -0.002 0.000 2.631 44 F HA 0.746 5.271 4.527 -0.004 0.000 0.308 44 F C 0.256 176.055 175.800 -0.002 0.000 1.097 44 F CA -0.964 57.035 58.000 -0.002 0.000 0.952 44 F CB 0.436 39.435 39.000 -0.001 0.000 1.307 44 F HN 0.201 nan 8.300 nan 0.000 0.450 45 G N 0.726 109.493 108.800 -0.054 0.000 2.598 45 G HA2 0.308 4.264 3.960 -0.007 0.000 0.244 45 G HA3 0.308 4.264 3.960 -0.007 0.000 0.244 45 G C -0.220 174.602 174.900 -0.129 0.000 1.302 45 G CA 0.133 45.149 45.100 -0.140 0.000 0.903 45 G HN 2.051 nan 8.290 nan 0.000 0.575 46 A N 1.116 123.857 122.820 -0.132 0.000 2.462 46 A HA 0.666 4.982 4.320 -0.007 0.000 0.243 46 A C -1.221 176.296 177.584 -0.112 0.000 1.076 46 A CA 0.162 52.141 52.037 -0.096 0.000 0.773 46 A CB -0.234 18.719 19.000 -0.079 0.000 1.010 46 A HN 0.731 nan 8.150 nan 0.000 0.493 47 P HA 0.261 nan 4.420 nan 0.000 0.272 47 P C -0.273 176.988 177.300 -0.065 0.000 1.240 47 P CA -0.059 63.001 63.100 -0.066 0.000 0.791 47 P CB 0.402 32.077 31.700 -0.042 0.000 0.978 48 T N 1.901 116.420 114.554 -0.059 0.000 2.771 48 T HA 0.436 4.782 4.350 -0.007 0.000 0.291 48 T C 0.317 174.995 174.700 -0.036 0.000 0.954 48 T CA -0.133 61.937 62.100 -0.050 0.000 1.045 48 T CB -0.199 68.640 68.868 -0.049 0.000 0.917 48 T HN 0.165 nan 8.240 nan 0.000 0.484 49 I N 2.955 123.506 120.570 -0.033 0.000 2.321 49 I HA 0.474 4.640 4.170 -0.007 0.000 0.291 49 I C 0.528 176.631 176.117 -0.024 0.000 0.998 49 I CA -0.355 60.930 61.300 -0.026 0.000 1.227 49 I CB 1.616 39.602 38.000 -0.023 0.000 1.368 49 I HN 0.488 nan 8.210 nan 0.000 0.466 50 T N 4.498 119.039 114.554 -0.021 0.000 2.894 50 T HA 0.380 4.726 4.350 -0.007 0.000 0.309 50 T C -0.025 174.665 174.700 -0.017 0.000 1.208 50 T CA -0.633 61.455 62.100 -0.020 0.000 1.016 50 T CB 1.536 70.390 68.868 -0.022 0.000 1.192 50 T HN 0.632 nan 8.240 nan 0.000 0.491 51 K N 1.500 121.890 120.400 -0.017 0.000 2.455 51 K HA 0.198 4.514 4.320 -0.007 0.000 0.206 51 K C -0.421 176.170 176.600 -0.016 0.000 1.027 51 K CA -0.351 55.928 56.287 -0.015 0.000 1.113 51 K CB 0.496 32.988 32.500 -0.014 0.000 0.850 51 K HN 0.378 nan 8.250 nan 0.000 0.503 52 D N 0.558 120.947 120.400 -0.019 0.000 2.380 52 D HA 0.081 4.717 4.640 -0.007 0.000 0.230 52 D C 1.058 177.346 176.300 -0.021 0.000 1.154 52 D CA -0.058 53.930 54.000 -0.021 0.000 0.859 52 D CB 1.404 42.190 40.800 -0.024 0.000 1.045 52 D HN 0.278 nan 8.370 nan 0.000 0.495 53 G N 2.643 111.431 108.800 -0.019 0.000 2.462 53 G HA2 -0.198 3.757 3.960 -0.007 0.000 0.220 53 G HA3 -0.198 3.757 3.960 -0.007 0.000 0.220 53 G C 1.579 176.466 174.900 -0.022 0.000 1.121 53 G CA 0.469 45.558 45.100 -0.018 0.000 0.758 53 G HN 0.480 nan 8.290 nan 0.000 0.559 54 V N 0.972 120.870 119.914 -0.028 0.000 2.307 54 V HA -0.155 3.961 4.120 -0.007 0.000 0.245 54 V C 3.070 179.147 176.094 -0.029 0.000 1.045 54 V CA 2.182 64.462 62.300 -0.033 0.000 1.024 54 V CB -0.434 31.364 31.823 -0.042 0.000 0.651 54 V HN 0.372 nan 8.190 nan 0.000 0.449 55 S N -0.101 115.583 115.700 -0.027 0.000 2.382 55 S HA -0.146 4.320 4.470 -0.007 0.000 0.228 55 S C 1.989 176.576 174.600 -0.021 0.000 1.027 55 S CA 1.383 59.569 58.200 -0.024 0.000 0.991 55 S CB -0.155 63.031 63.200 -0.024 0.000 0.823 55 S HN 0.385 nan 8.310 nan 0.000 0.469 56 V N 2.083 121.985 119.914 -0.020 0.000 2.307 56 V HA -0.163 3.953 4.120 -0.007 0.000 0.245 56 V C 2.716 178.801 176.094 -0.016 0.000 1.045 56 V CA 1.638 63.928 62.300 -0.016 0.000 1.024 56 V CB -1.287 30.527 31.823 -0.014 0.000 0.651 56 V HN 0.533 nan 8.190 nan 0.000 0.449 57 A N 0.020 122.829 122.820 -0.018 0.000 1.908 57 A HA -0.301 4.014 4.320 -0.007 0.000 0.218 57 A C 2.406 179.979 177.584 -0.019 0.000 1.181 57 A CA 2.263 54.289 52.037 -0.018 0.000 0.627 57 A CB -0.663 18.324 19.000 -0.022 0.000 0.818 57 A HN 0.476 nan 8.150 nan 0.000 0.445 58 R N -0.510 119.978 120.500 -0.021 0.000 2.117 58 R HA -0.162 4.174 4.340 -0.007 0.000 0.243 58 R C 1.600 177.890 176.300 -0.017 0.000 1.143 58 R CA 1.673 57.760 56.100 -0.021 0.000 0.968 58 R CB -0.139 30.147 30.300 -0.022 0.000 0.863 58 R HN 0.501 nan 8.270 nan 0.000 0.444 59 E N 0.222 120.413 120.200 -0.014 0.000 2.358 59 E HA -0.036 4.310 4.350 -0.007 0.000 0.195 59 E C 0.310 176.905 176.600 -0.009 0.000 1.010 59 E CA 0.217 56.610 56.400 -0.011 0.000 0.856 59 E CB 0.168 29.861 29.700 -0.010 0.000 0.795 59 E HN 0.263 nan 8.360 nan 0.000 0.504 60 I N 2.331 122.895 120.570 -0.010 0.000 2.494 60 I HA 0.088 4.254 4.170 -0.007 0.000 0.289 60 I C 0.400 176.512 176.117 -0.008 0.000 1.106 60 I CA 0.424 61.720 61.300 -0.008 0.000 1.369 60 I CB -0.177 37.819 38.000 -0.007 0.000 1.410 60 I HN -0.038 nan 8.210 nan 0.000 0.523 61 E N 7.046 127.243 120.200 -0.006 0.000 2.321 61 E HA 0.547 4.893 4.350 -0.007 0.000 0.278 61 E C -1.766 174.831 176.600 -0.005 0.000 0.902 61 E CA -0.616 55.779 56.400 -0.008 0.000 0.758 61 E CB 2.202 31.896 29.700 -0.010 0.000 1.213 61 E HN 0.430 nan 8.360 nan 0.000 0.426 62 L N 3.167 124.387 121.223 -0.005 0.000 2.330 62 L HA 0.403 4.739 4.340 -0.007 0.000 0.271 62 L C 1.397 178.265 176.870 -0.003 0.000 1.013 62 L CA -0.572 54.267 54.840 -0.000 0.000 0.816 62 L CB 1.730 43.794 42.059 0.007 0.000 1.287 62 L HN 0.735 nan 8.230 nan 0.000 0.435 63 E N 0.647 120.848 120.200 0.003 0.000 2.047 63 E HA -0.166 4.180 4.350 -0.007 0.000 0.191 63 E C 0.428 177.029 176.600 0.002 0.000 0.987 63 E CA 0.593 56.994 56.400 0.001 0.000 0.799 63 E CB 0.270 29.974 29.700 0.007 0.000 0.752 63 E HN 0.642 nan 8.360 nan 0.000 0.449 64 D N 0.705 121.118 120.400 0.021 0.000 2.412 64 D HA -0.056 4.580 4.640 -0.007 0.000 0.257 64 D C 0.426 176.735 176.300 0.016 0.000 1.217 64 D CA 0.279 54.306 54.000 0.045 0.000 0.897 64 D CB 0.882 41.731 40.800 0.082 0.000 1.132 64 D HN 0.099 nan 8.370 nan 0.000 0.493 65 K N 2.936 123.303 120.400 -0.055 0.000 2.211 65 K HA -0.112 4.204 4.320 -0.007 0.000 0.203 65 K C 1.630 178.087 176.600 -0.239 0.000 1.050 65 K CA 0.946 57.120 56.287 -0.188 0.000 0.945 65 K CB 0.121 32.441 32.500 -0.301 0.000 0.732 65 K HN 0.426 nan 8.250 nan 0.000 0.451 66 F N 1.548 121.487 119.950 -0.018 0.000 2.187 66 F HA -0.046 4.476 4.527 -0.007 0.000 0.295 66 F C 2.158 177.948 175.800 -0.016 0.000 1.091 66 F CA 0.979 58.966 58.000 -0.022 0.000 1.308 66 F CB -0.244 38.741 39.000 -0.025 0.000 1.030 66 F HN 0.007 nan 8.300 nan 0.000 0.487 67 E N 0.097 120.399 120.200 0.170 0.000 2.077 67 E HA -0.257 4.088 4.350 -0.007 0.000 0.193 67 E C 1.817 178.445 176.600 0.046 0.000 0.989 67 E CA 1.355 57.808 56.400 0.089 0.000 0.800 67 E CB -0.362 29.379 29.700 0.069 0.000 0.746 67 E HN 0.303 nan 8.360 nan 0.000 0.452 68 N N 0.726 119.439 118.700 0.021 0.000 2.104 68 N HA -0.169 4.567 4.740 -0.007 0.000 0.190 68 N C 1.763 177.268 175.510 -0.008 0.000 1.024 68 N CA 1.310 54.357 53.050 -0.005 0.000 0.853 68 N CB -0.031 38.440 38.487 -0.027 0.000 1.008 68 N HN 0.060 nan 8.380 nan 0.000 0.424 69 M N -0.455 119.137 119.600 -0.014 0.000 2.082 69 M HA -0.103 4.373 4.480 -0.007 0.000 0.258 69 M C 2.166 178.474 176.300 0.013 0.000 1.069 69 M CA 1.873 57.168 55.300 -0.009 0.000 1.102 69 M CB -0.770 31.825 32.600 -0.008 0.000 1.336 69 M HN 0.352 nan 8.290 nan 0.000 0.404 70 G N -0.123 108.696 108.800 0.031 0.000 2.553 70 G HA2 -0.265 3.690 3.960 -0.007 0.000 0.218 70 G HA3 -0.265 3.690 3.960 -0.007 0.000 0.218 70 G C 1.585 176.495 174.900 0.017 0.000 1.195 70 G CA 1.343 46.460 45.100 0.029 0.000 0.779 70 G HN 0.576 nan 8.290 nan 0.000 0.577 71 A N -0.250 122.577 122.820 0.012 0.000 1.883 71 A HA -0.112 4.203 4.320 -0.007 0.000 0.217 71 A C 2.423 180.006 177.584 -0.001 0.000 1.186 71 A CA 2.203 54.243 52.037 0.005 0.000 0.624 71 A CB -0.436 18.565 19.000 0.003 0.000 0.822 71 A HN 0.346 nan 8.150 nan 0.000 0.444 72 Q N -0.820 118.977 119.800 -0.005 0.000 2.167 72 Q HA -0.079 4.257 4.340 -0.007 0.000 0.202 72 Q C 2.112 178.107 176.000 -0.009 0.000 0.970 72 Q CA 1.355 57.152 55.803 -0.011 0.000 0.855 72 Q CB -0.515 28.213 28.738 -0.016 0.000 0.911 72 Q HN 0.778 nan 8.270 nan 0.000 0.438 73 M N -0.299 119.300 119.600 -0.001 0.000 2.067 73 M HA -0.148 4.328 4.480 -0.007 0.000 0.260 73 M C 2.246 178.549 176.300 0.006 0.000 1.069 73 M CA 1.502 56.804 55.300 0.004 0.000 1.117 73 M CB -0.288 32.319 32.600 0.012 0.000 1.334 73 M HN 0.172 nan 8.290 nan 0.000 0.407 74 V N -0.447 119.471 119.914 0.007 0.000 2.591 74 V HA -0.189 3.927 4.120 -0.007 0.000 0.249 74 V C 1.957 178.046 176.094 -0.008 0.000 1.053 74 V CA 1.669 63.974 62.300 0.007 0.000 1.068 74 V CB -0.467 31.364 31.823 0.013 0.000 0.689 74 V HN 0.408 nan 8.190 nan 0.000 0.462 75 K N -0.251 120.141 120.400 -0.014 0.000 2.044 75 K HA -0.207 4.108 4.320 -0.007 0.000 0.210 75 K C 2.356 178.931 176.600 -0.042 0.000 1.049 75 K CA 2.143 58.415 56.287 -0.026 0.000 0.927 75 K CB -0.227 32.260 32.500 -0.023 0.000 0.713 75 K HN 0.532 nan 8.250 nan 0.000 0.443 76 E N 0.279 120.457 120.200 -0.036 0.000 2.051 76 E HA -0.163 4.183 4.350 -0.007 0.000 0.192 76 E C 2.067 178.618 176.600 -0.081 0.000 0.991 76 E CA 1.220 57.591 56.400 -0.049 0.000 0.799 76 E CB 0.043 29.725 29.700 -0.029 0.000 0.748 76 E HN 0.078 nan 8.360 nan 0.000 0.449 77 V N 1.115 120.995 119.914 -0.057 0.000 2.379 77 V HA -0.181 3.935 4.120 -0.007 0.000 0.245 77 V C 2.444 178.432 176.094 -0.176 0.000 1.044 77 V CA 1.533 63.790 62.300 -0.071 0.000 1.036 77 V CB -0.737 31.120 31.823 0.057 0.000 0.664 77 V HN 0.240 nan 8.190 nan 0.000 0.453 78 A N 0.921 123.686 122.820 -0.092 0.000 1.908 78 A HA -0.238 4.078 4.320 -0.007 0.000 0.218 78 A C 2.562 180.053 177.584 -0.155 0.000 1.181 78 A CA 2.362 54.344 52.037 -0.092 0.000 0.627 78 A CB -0.821 18.154 19.000 -0.040 0.000 0.818 78 A HN 0.682 nan 8.150 nan 0.000 0.445 79 S N -0.256 115.354 115.700 -0.150 0.000 2.419 79 S HA -0.161 4.305 4.470 -0.007 0.000 0.233 79 S C 1.775 176.248 174.600 -0.212 0.000 1.016 79 S CA 1.489 59.602 58.200 -0.144 0.000 0.974 79 S CB -0.362 62.775 63.200 -0.104 0.000 0.786 79 S HN 0.606 nan 8.310 nan 0.000 0.492 80 K N 1.252 121.435 120.400 -0.361 0.000 2.148 80 K HA 0.114 4.430 4.320 -0.007 0.000 0.204 80 K C 2.515 178.793 176.600 -0.536 0.000 1.050 80 K CA 1.001 56.972 56.287 -0.525 0.000 0.942 80 K CB -0.503 31.468 32.500 -0.882 0.000 0.724 80 K HN 0.517 nan 8.250 nan 0.000 0.446 81 A N 1.749 124.267 122.820 -0.503 0.000 1.883 81 A HA -0.248 4.068 4.320 -0.007 0.000 0.217 81 A C 1.904 179.450 177.584 -0.064 0.000 1.186 81 A CA 2.019 53.976 52.037 -0.133 0.000 0.624 81 A CB -0.722 18.273 19.000 -0.008 0.000 0.822 81 A HN 0.284 nan 8.150 nan 0.000 0.444 82 N N -0.032 118.611 118.700 -0.095 0.000 2.166 82 N HA -0.133 4.603 4.740 -0.007 0.000 0.186 82 N C 1.203 176.670 175.510 -0.071 0.000 1.019 82 N CA 1.554 54.558 53.050 -0.076 0.000 0.856 82 N CB -0.163 38.272 38.487 -0.088 0.000 0.993 82 N HN 0.440 nan 8.380 nan 0.000 0.426 83 D N -0.238 120.113 120.400 -0.082 0.000 2.117 83 D HA -0.091 4.545 4.640 -0.007 0.000 0.197 83 D C 1.720 178.023 176.300 0.005 0.000 0.987 83 D CA 1.153 55.124 54.000 -0.048 0.000 0.829 83 D CB -0.353 40.404 40.800 -0.072 0.000 0.961 83 D HN 0.356 nan 8.370 nan 0.000 0.460 84 A N 0.464 123.293 122.820 0.015 0.000 1.929 84 A HA 0.191 4.507 4.320 -0.007 0.000 0.216 84 A C 2.064 179.697 177.584 0.081 0.000 1.176 84 A CA 1.878 53.958 52.037 0.072 0.000 0.628 84 A CB -0.053 19.031 19.000 0.140 0.000 0.816 84 A HN 0.245 nan 8.150 nan 0.000 0.444 85 A N -3.261 119.599 122.820 0.067 0.000 2.390 85 A HA 0.472 4.788 4.320 -0.007 0.000 0.225 85 A C 1.666 179.292 177.584 0.070 0.000 1.232 85 A CA 1.019 53.100 52.037 0.073 0.000 0.964 85 A CB -0.093 18.945 19.000 0.064 0.000 1.064 85 A HN 1.834 nan 8.150 nan 0.000 0.525 86 G N -0.844 107.966 108.800 0.016 0.000 2.176 86 G HA2 -0.167 3.789 3.960 -0.007 0.000 0.253 86 G HA3 -0.167 3.789 3.960 -0.007 0.000 0.253 86 G C -0.153 174.693 174.900 -0.089 0.000 0.979 86 G CA 0.632 45.671 45.100 -0.102 0.000 0.641 86 G HN 0.912 nan 8.290 nan 0.000 0.530 87 D N -2.782 117.595 120.400 -0.039 0.000 2.710 87 D HA 0.588 5.224 4.640 -0.007 0.000 0.276 87 D C 0.801 177.095 176.300 -0.010 0.000 1.267 87 D CA 1.376 55.359 54.000 -0.028 0.000 0.772 87 D CB 0.463 41.255 40.800 -0.012 0.000 1.299 87 D HN 1.386 nan 8.370 nan 0.000 0.421 88 G N -0.150 108.645 108.800 -0.008 0.000 2.192 88 G HA2 -0.244 3.712 3.960 -0.007 0.000 0.193 88 G HA3 -0.244 3.712 3.960 -0.007 0.000 0.193 88 G C 1.086 175.987 174.900 0.001 0.000 0.999 88 G CA 0.712 45.816 45.100 0.007 0.000 0.659 88 G HN 0.547 nan 8.290 nan 0.000 0.503 89 T N 1.140 115.682 114.554 -0.020 0.000 2.708 89 T HA -0.097 4.249 4.350 -0.007 0.000 0.266 89 T C 2.587 177.279 174.700 -0.014 0.000 1.037 89 T CA 2.472 64.555 62.100 -0.029 0.000 1.146 89 T CB -0.412 68.428 68.868 -0.045 0.000 0.865 89 T HN 0.444 nan 8.240 nan 0.000 0.435 90 T N 1.715 116.262 114.554 -0.011 0.000 2.746 90 T HA -0.116 4.230 4.350 -0.007 0.000 0.267 90 T C 2.266 176.969 174.700 0.004 0.000 1.039 90 T CA 1.698 63.795 62.100 -0.005 0.000 1.142 90 T CB -0.724 68.140 68.868 -0.006 0.000 0.866 90 T HN 0.412 nan 8.240 nan 0.000 0.444 91 T N 2.175 116.734 114.554 0.009 0.000 2.708 91 T HA -0.058 4.288 4.350 -0.007 0.000 0.266 91 T C 2.437 177.151 174.700 0.025 0.000 1.037 91 T CA 1.225 63.336 62.100 0.017 0.000 1.146 91 T CB -0.673 68.208 68.868 0.021 0.000 0.865 91 T HN 0.437 nan 8.240 nan 0.000 0.435 92 A N 1.414 124.252 122.820 0.030 0.000 1.948 92 A HA -0.178 4.138 4.320 -0.007 0.000 0.220 92 A C 2.550 180.153 177.584 0.033 0.000 1.177 92 A CA 2.258 54.322 52.037 0.044 0.000 0.636 92 A CB -1.327 17.706 19.000 0.055 0.000 0.815 92 A HN 0.510 nan 8.150 nan 0.000 0.449 93 T N -0.394 114.171 114.554 0.018 0.000 2.737 93 T HA -0.123 4.223 4.350 -0.007 0.000 0.265 93 T C 2.001 176.710 174.700 0.015 0.000 1.038 93 T CA 1.902 64.009 62.100 0.013 0.000 1.144 93 T CB -0.752 68.118 68.868 0.003 0.000 0.866 93 T HN 0.709 nan 8.240 nan 0.000 0.434 94 V N 0.509 120.431 119.914 0.014 0.000 2.667 94 V HA 0.017 4.133 4.120 -0.007 0.000 0.252 94 V C 2.166 178.270 176.094 0.017 0.000 1.065 94 V CA 1.284 63.593 62.300 0.014 0.000 1.083 94 V CB -0.966 30.864 31.823 0.013 0.000 0.692 94 V HN 0.443 nan 8.190 nan 0.000 0.468 95 L N 0.654 121.891 121.223 0.022 0.000 2.027 95 L HA -0.017 4.319 4.340 -0.007 0.000 0.206 95 L C 3.082 179.966 176.870 0.024 0.000 1.074 95 L CA 1.779 56.634 54.840 0.024 0.000 0.745 95 L CB -0.934 41.143 42.059 0.030 0.000 0.898 95 L HN 0.434 nan 8.230 nan 0.000 0.433 96 A N -0.516 122.321 122.820 0.028 0.000 1.883 96 A HA -0.324 3.992 4.320 -0.007 0.000 0.217 96 A C 2.251 179.847 177.584 0.021 0.000 1.186 96 A CA 2.111 54.164 52.037 0.027 0.000 0.624 96 A CB -0.723 18.296 19.000 0.031 0.000 0.822 96 A HN 0.523 nan 8.150 nan 0.000 0.444 97 Q N -0.625 119.186 119.800 0.018 0.000 2.096 97 Q HA -0.175 4.160 4.340 -0.007 0.000 0.204 97 Q C 2.181 178.190 176.000 0.014 0.000 0.982 97 Q CA 1.859 57.671 55.803 0.015 0.000 0.850 97 Q CB -0.354 28.391 28.738 0.013 0.000 0.901 97 Q HN 0.617 nan 8.270 nan 0.000 0.422 98 A N 0.550 123.378 122.820 0.014 0.000 1.898 98 A HA -0.129 4.187 4.320 -0.007 0.000 0.216 98 A C 1.965 179.557 177.584 0.013 0.000 1.181 98 A CA 1.258 53.303 52.037 0.013 0.000 0.620 98 A CB -0.543 18.465 19.000 0.013 0.000 0.819 98 A HN 0.480 nan 8.150 nan 0.000 0.442 99 I N -0.535 120.044 120.570 0.015 0.000 2.202 99 I HA -0.217 3.948 4.170 -0.007 0.000 0.242 99 I C 2.287 178.412 176.117 0.014 0.000 1.091 99 I CA 1.189 62.498 61.300 0.014 0.000 1.368 99 I CB -0.363 37.647 38.000 0.016 0.000 1.058 99 I HN 0.268 nan 8.210 nan 0.000 0.410 100 I N 0.508 121.087 120.570 0.015 0.000 2.179 100 I HA -0.274 3.891 4.170 -0.007 0.000 0.242 100 I C 2.600 178.724 176.117 0.012 0.000 1.088 100 I CA 1.621 62.930 61.300 0.015 0.000 1.357 100 I CB -0.628 37.382 38.000 0.016 0.000 1.051 100 I HN 0.225 nan 8.210 nan 0.000 0.409 101 T N 0.224 114.785 114.554 0.011 0.000 2.665 101 T HA -0.190 4.156 4.350 -0.007 0.000 0.268 101 T C 1.820 176.525 174.700 0.008 0.000 1.035 101 T CA 1.423 63.529 62.100 0.009 0.000 1.151 101 T CB -0.209 68.664 68.868 0.009 0.000 0.862 101 T HN 0.293 nan 8.240 nan 0.000 0.438 102 E N 0.615 120.820 120.200 0.009 0.000 2.072 102 E HA 0.028 4.374 4.350 -0.007 0.000 0.190 102 E C 2.610 179.214 176.600 0.008 0.000 0.982 102 E CA 0.987 57.392 56.400 0.008 0.000 0.803 102 E CB -0.935 28.769 29.700 0.008 0.000 0.755 102 E HN 0.557 nan 8.360 nan 0.000 0.453 103 G N 1.634 110.439 108.800 0.009 0.000 2.446 103 G HA2 -0.237 3.719 3.960 -0.007 0.000 0.217 103 G HA3 -0.237 3.719 3.960 -0.007 0.000 0.217 103 G C 1.727 176.632 174.900 0.009 0.000 1.168 103 G CA 0.753 45.858 45.100 0.009 0.000 0.771 103 G HN 0.188 nan 8.290 nan 0.000 0.551 104 L N -0.128 121.100 121.223 0.009 0.000 2.093 104 L HA -0.019 4.317 4.340 -0.007 0.000 0.208 104 L C 2.938 179.812 176.870 0.007 0.000 1.085 104 L CA 0.948 55.794 54.840 0.008 0.000 0.755 104 L CB -0.377 41.687 42.059 0.008 0.000 0.904 104 L HN 0.152 nan 8.230 nan 0.000 0.435 105 K N 0.434 120.838 120.400 0.006 0.000 2.074 105 K HA -0.200 4.115 4.320 -0.007 0.000 0.209 105 K C 2.205 178.808 176.600 0.005 0.000 1.048 105 K CA 1.636 57.926 56.287 0.005 0.000 0.926 105 K CB -0.210 32.293 32.500 0.005 0.000 0.713 105 K HN 0.315 nan 8.250 nan 0.000 0.444 106 A N 0.831 123.654 122.820 0.005 0.000 1.929 106 A HA -0.084 4.231 4.320 -0.007 0.000 0.216 106 A C 2.358 179.945 177.584 0.006 0.000 1.176 106 A CA 1.124 53.164 52.037 0.005 0.000 0.628 106 A CB -0.439 18.565 19.000 0.006 0.000 0.816 106 A HN 0.067 nan 8.150 nan 0.000 0.444 107 V N -0.046 119.872 119.914 0.007 0.000 2.295 107 V HA -0.239 3.877 4.120 -0.007 0.000 0.246 107 V C 3.031 179.129 176.094 0.006 0.000 1.049 107 V CA 1.896 64.201 62.300 0.008 0.000 1.024 107 V CB -1.183 30.646 31.823 0.010 0.000 0.648 107 V HN 0.588 nan 8.190 nan 0.000 0.447 108 A N -0.156 122.667 122.820 0.006 0.000 2.070 108 A HA -0.053 4.262 4.320 -0.007 0.000 0.220 108 A C 2.268 179.854 177.584 0.003 0.000 1.159 108 A CA 1.800 53.840 52.037 0.004 0.000 0.656 108 A CB -0.545 18.457 19.000 0.003 0.000 0.800 108 A HN 0.589 nan 8.150 nan 0.000 0.453 109 A N -2.016 120.805 122.820 0.003 0.000 2.119 109 A HA 0.396 4.711 4.320 -0.007 0.000 0.216 109 A C 1.783 179.368 177.584 0.002 0.000 1.152 109 A CA 1.363 53.401 52.037 0.002 0.000 0.708 109 A CB -0.609 18.392 19.000 0.002 0.000 0.805 109 A HN 1.816 nan 8.150 nan 0.000 0.460 110 G N -2.011 106.791 108.800 0.003 0.000 2.154 110 G HA2 -0.175 3.780 3.960 -0.007 0.000 0.186 110 G HA3 -0.175 3.780 3.960 -0.007 0.000 0.186 110 G C 0.096 174.998 174.900 0.004 0.000 1.000 110 G CA 0.049 45.151 45.100 0.003 0.000 0.664 110 G HN 0.329 nan 8.290 nan 0.000 0.513 111 M N 0.962 120.565 119.600 0.004 0.000 2.250 111 M HA 0.255 4.730 4.480 -0.007 0.000 0.344 111 M C 0.674 176.978 176.300 0.006 0.000 1.150 111 M CA -0.517 54.786 55.300 0.005 0.000 1.147 111 M CB 0.579 33.181 32.600 0.004 0.000 1.498 111 M HN 0.166 nan 8.290 nan 0.000 0.461 112 N N 3.233 121.936 118.700 0.006 0.000 2.438 112 N HA 0.066 4.801 4.740 -0.007 0.000 0.267 112 N C -2.055 173.460 175.510 0.008 0.000 1.222 112 N CA -1.094 51.960 53.050 0.007 0.000 0.930 112 N CB 1.107 39.598 38.487 0.006 0.000 1.083 112 N HN 0.311 nan 8.380 nan 0.000 0.476 113 P HA -0.098 nan 4.420 nan 0.000 0.218 113 P C 1.589 178.895 177.300 0.010 0.000 1.148 113 P CA 1.154 64.261 63.100 0.011 0.000 0.822 113 P CB 0.242 31.951 31.700 0.014 0.000 0.784 114 M N -0.875 118.731 119.600 0.010 0.000 2.175 114 M HA -0.100 4.375 4.480 -0.007 0.000 0.264 114 M C 1.409 177.713 176.300 0.007 0.000 1.063 114 M CA 1.570 56.875 55.300 0.009 0.000 1.119 114 M CB -1.573 31.032 32.600 0.009 0.000 1.377 114 M HN -0.038 nan 8.290 nan 0.000 0.415 115 D N 0.471 120.875 120.400 0.006 0.000 2.149 115 D HA -0.020 4.615 4.640 -0.007 0.000 0.201 115 D C 2.299 178.602 176.300 0.005 0.000 0.972 115 D CA 0.847 54.850 54.000 0.005 0.000 0.835 115 D CB -0.082 40.721 40.800 0.004 0.000 0.966 115 D HN 0.301 nan 8.370 nan 0.000 0.476 116 L N 0.672 121.898 121.223 0.006 0.000 2.046 116 L HA -0.167 4.169 4.340 -0.007 0.000 0.208 116 L C 2.510 179.384 176.870 0.006 0.000 1.077 116 L CA 1.144 55.988 54.840 0.006 0.000 0.747 116 L CB -0.275 41.789 42.059 0.007 0.000 0.896 116 L HN -0.037 nan 8.230 nan 0.000 0.432 117 K N 0.174 120.578 120.400 0.006 0.000 2.026 117 K HA -0.227 4.088 4.320 -0.007 0.000 0.208 117 K C 2.351 178.953 176.600 0.003 0.000 1.048 117 K CA 1.416 57.706 56.287 0.006 0.000 0.929 117 K CB -0.016 32.488 32.500 0.007 0.000 0.713 117 K HN 0.078 nan 8.250 nan 0.000 0.439 118 R N -0.383 120.119 120.500 0.003 0.000 2.096 118 R HA -0.100 4.235 4.340 -0.007 0.000 0.235 118 R C 2.282 178.582 176.300 0.001 0.000 1.127 118 R CA 1.592 57.692 56.100 0.001 0.000 0.968 118 R CB -0.436 29.865 30.300 0.002 0.000 0.861 118 R HN 0.393 nan 8.270 nan 0.000 0.440 119 G N 0.681 109.482 108.800 0.002 0.000 2.421 119 G HA2 -0.243 3.713 3.960 -0.007 0.000 0.216 119 G HA3 -0.243 3.713 3.960 -0.007 0.000 0.216 119 G C 1.398 176.299 174.900 0.002 0.000 1.171 119 G CA 0.861 45.962 45.100 0.002 0.000 0.775 119 G HN 0.238 nan 8.290 nan 0.000 0.543 120 I N 1.105 121.676 120.570 0.003 0.000 2.163 120 I HA -0.160 4.006 4.170 -0.007 0.000 0.243 120 I C 2.349 178.465 176.117 -0.001 0.000 1.085 120 I CA 1.357 62.658 61.300 0.002 0.000 1.347 120 I CB -0.188 37.815 38.000 0.005 0.000 1.044 120 I HN 0.043 nan 8.210 nan 0.000 0.408 121 D N 0.729 121.128 120.400 -0.003 0.000 2.123 121 D HA -0.221 4.415 4.640 -0.007 0.000 0.196 121 D C 2.084 178.380 176.300 -0.008 0.000 0.992 121 D CA 1.242 55.237 54.000 -0.008 0.000 0.833 121 D CB -0.250 40.545 40.800 -0.008 0.000 0.954 121 D HN 0.288 nan 8.370 nan 0.000 0.455 122 K N 0.564 120.961 120.400 -0.004 0.000 2.057 122 K HA -0.081 4.235 4.320 -0.007 0.000 0.207 122 K C 2.017 178.615 176.600 -0.003 0.000 1.049 122 K CA 1.219 57.504 56.287 -0.004 0.000 0.931 122 K CB -0.032 32.467 32.500 -0.002 0.000 0.714 122 K HN 0.023 nan 8.250 nan 0.000 0.440 123 A N 0.490 123.309 122.820 -0.001 0.000 1.933 123 A HA -0.102 4.214 4.320 -0.007 0.000 0.218 123 A C 2.189 179.773 177.584 -0.001 0.000 1.175 123 A CA 1.518 53.556 52.037 0.001 0.000 0.628 123 A CB -0.483 18.519 19.000 0.003 0.000 0.814 123 A HN 0.180 nan 8.150 nan 0.000 0.444 124 V N -0.327 119.584 119.914 -0.004 0.000 2.323 124 V HA -0.196 3.920 4.120 -0.007 0.000 0.244 124 V C 2.750 178.837 176.094 -0.011 0.000 1.041 124 V CA 2.381 64.676 62.300 -0.008 0.000 1.025 124 V CB -1.233 30.582 31.823 -0.014 0.000 0.656 124 V HN 0.616 nan 8.190 nan 0.000 0.451 125 T N 0.827 115.373 114.554 -0.013 0.000 2.665 125 T HA -0.251 4.095 4.350 -0.007 0.000 0.268 125 T C 2.050 176.746 174.700 -0.007 0.000 1.035 125 T CA 1.838 63.930 62.100 -0.013 0.000 1.151 125 T CB -0.535 68.326 68.868 -0.012 0.000 0.862 125 T HN 0.565 nan 8.240 nan 0.000 0.438 126 A N 1.421 124.239 122.820 -0.004 0.000 1.933 126 A HA 0.172 4.488 4.320 -0.007 0.000 0.218 126 A C 2.671 180.256 177.584 0.002 0.000 1.175 126 A CA 1.849 53.886 52.037 -0.000 0.000 0.628 126 A CB -1.117 17.884 19.000 0.001 0.000 0.814 126 A HN 0.532 nan 8.150 nan 0.000 0.444 127 A N -0.574 122.247 122.820 0.002 0.000 1.902 127 A HA 0.002 4.318 4.320 -0.007 0.000 0.217 127 A C 2.213 179.799 177.584 0.004 0.000 1.181 127 A CA 1.733 53.773 52.037 0.005 0.000 0.623 127 A CB -0.959 18.044 19.000 0.006 0.000 0.818 127 A HN 0.393 nan 8.150 nan 0.000 0.443 128 V N -0.057 119.856 119.914 -0.001 0.000 2.392 128 V HA -0.242 3.874 4.120 -0.007 0.000 0.249 128 V C 2.593 178.687 176.094 0.001 0.000 1.059 128 V CA 2.425 64.724 62.300 -0.003 0.000 1.051 128 V CB -0.706 31.109 31.823 -0.012 0.000 0.658 128 V HN 0.606 nan 8.190 nan 0.000 0.455 129 E N 0.136 120.336 120.200 0.001 0.000 2.072 129 E HA -0.207 4.138 4.350 -0.007 0.000 0.191 129 E C 2.143 178.747 176.600 0.006 0.000 0.985 129 E CA 1.184 57.585 56.400 0.003 0.000 0.801 129 E CB -0.198 29.503 29.700 0.002 0.000 0.750 129 E HN 0.557 nan 8.360 nan 0.000 0.452 130 E N -0.708 119.497 120.200 0.008 0.000 2.208 130 E HA -0.072 4.274 4.350 -0.007 0.000 0.193 130 E C 1.568 178.177 176.600 0.014 0.000 0.988 130 E CA 0.277 56.684 56.400 0.011 0.000 0.828 130 E CB -0.126 29.581 29.700 0.012 0.000 0.763 130 E HN 0.147 nan 8.360 nan 0.000 0.478 131 L N 0.636 121.867 121.223 0.013 0.000 2.156 131 L HA -0.051 4.285 4.340 -0.007 0.000 0.208 131 L C 1.640 178.519 176.870 0.015 0.000 1.095 131 L CA 1.658 56.507 54.840 0.016 0.000 0.770 131 L CB -0.215 41.852 42.059 0.014 0.000 0.914 131 L HN 0.014 nan 8.230 nan 0.000 0.439 132 K N -1.119 119.288 120.400 0.012 0.000 2.155 132 K HA -0.009 4.307 4.320 -0.007 0.000 0.203 132 K C 2.017 178.624 176.600 0.012 0.000 1.052 132 K CA 1.066 57.360 56.287 0.011 0.000 0.948 132 K CB -0.184 32.321 32.500 0.009 0.000 0.728 132 K HN 0.314 nan 8.250 nan 0.000 0.448 133 A N 1.438 124.266 122.820 0.012 0.000 1.968 133 A HA -0.072 4.244 4.320 -0.007 0.000 0.217 133 A C 2.002 179.596 177.584 0.016 0.000 1.169 133 A CA 0.879 52.923 52.037 0.013 0.000 0.638 133 A CB -0.365 18.642 19.000 0.012 0.000 0.812 133 A HN 0.200 nan 8.150 nan 0.000 0.446 134 L N -0.537 120.697 121.223 0.019 0.000 2.240 134 L HA 0.024 4.360 4.340 -0.007 0.000 0.211 134 L C 1.223 178.107 176.870 0.023 0.000 1.106 134 L CA 0.429 55.283 54.840 0.024 0.000 0.793 134 L CB -0.232 41.843 42.059 0.028 0.000 0.927 134 L HN 0.385 nan 8.230 nan 0.000 0.446 135 S N -0.293 115.419 115.700 0.020 0.000 2.552 135 S HA 0.102 4.568 4.470 -0.007 0.000 0.289 135 S C -0.207 174.403 174.600 0.017 0.000 1.304 135 S CA -0.387 57.824 58.200 0.019 0.000 1.063 135 S CB 0.669 63.879 63.200 0.016 0.000 0.848 135 S HN 0.044 nan 8.310 nan 0.000 0.499 136 V N 8.449 128.373 119.914 0.017 0.000 2.370 136 V HA 0.395 4.511 4.120 -0.007 0.000 0.283 136 V C -2.081 174.021 176.094 0.013 0.000 1.023 136 V CA -1.836 60.473 62.300 0.015 0.000 0.857 136 V CB 1.318 33.151 31.823 0.016 0.000 0.985 136 V HN 0.752 nan 8.190 nan 0.000 0.443 137 P HA 0.219 nan 4.420 nan 0.000 0.272 137 P C -0.641 176.664 177.300 0.009 0.000 1.230 137 P CA -0.412 62.694 63.100 0.010 0.000 0.788 137 P CB 0.490 32.196 31.700 0.009 0.000 0.949 138 C N 2.085 121.390 119.300 0.008 0.000 2.566 138 C HA 0.233 4.689 4.460 -0.007 0.000 0.300 138 C C 1.750 176.743 174.990 0.005 0.000 1.147 138 C CA 0.165 59.187 59.018 0.006 0.000 1.644 138 C CB -1.314 26.430 27.740 0.007 0.000 1.691 138 C HN 0.574 nan 8.230 nan 0.000 0.440 139 S N 1.797 117.499 115.700 0.005 0.000 2.311 139 S HA -0.051 4.415 4.470 -0.007 0.000 0.209 139 S C 0.693 175.294 174.600 0.002 0.000 1.029 139 S CA 0.875 59.077 58.200 0.003 0.000 0.968 139 S CB -0.248 62.954 63.200 0.004 0.000 0.946 139 S HN 0.901 nan 8.310 nan 0.000 0.450 140 D N 1.176 121.577 120.400 0.002 0.000 2.384 140 D HA 0.220 4.856 4.640 -0.007 0.000 0.244 140 D C 0.953 177.253 176.300 0.000 0.000 1.251 140 D CA 0.158 54.158 54.000 0.001 0.000 0.961 140 D CB 0.270 41.070 40.800 0.001 0.000 1.116 140 D HN 0.248 nan 8.370 nan 0.000 0.484 141 S N -1.402 114.297 115.700 -0.001 0.000 2.562 141 S HA -0.111 4.354 4.470 -0.007 0.000 0.221 141 S C 1.485 176.084 174.600 -0.001 0.000 0.975 141 S CA 0.244 58.443 58.200 -0.001 0.000 0.918 141 S CB -0.357 62.842 63.200 -0.002 0.000 0.772 141 S HN 0.518 nan 8.310 nan 0.000 0.531 142 K N 1.473 121.873 120.400 -0.000 0.000 2.031 142 K HA 0.069 4.385 4.320 -0.007 0.000 0.205 142 K C 2.305 178.905 176.600 0.000 0.000 1.049 142 K CA 1.114 57.401 56.287 -0.000 0.000 0.939 142 K CB -0.592 31.908 32.500 0.000 0.000 0.717 142 K HN 0.438 nan 8.250 nan 0.000 0.438 143 A N 1.486 124.306 122.820 0.001 0.000 1.902 143 A HA -0.120 4.195 4.320 -0.007 0.000 0.217 143 A C 2.085 179.670 177.584 0.002 0.000 1.181 143 A CA 1.278 53.316 52.037 0.002 0.000 0.623 143 A CB -0.547 18.454 19.000 0.003 0.000 0.818 143 A HN 0.330 nan 8.150 nan 0.000 0.443 144 I N -0.141 120.430 120.570 0.001 0.000 2.208 144 I HA -0.338 3.828 4.170 -0.007 0.000 0.245 144 I C 2.979 179.096 176.117 -0.000 0.000 1.097 144 I CA 1.187 62.487 61.300 0.000 0.000 1.363 144 I CB -0.327 37.672 38.000 -0.001 0.000 1.051 144 I HN 0.374 nan 8.210 nan 0.000 0.413 145 A N 0.883 123.702 122.820 -0.001 0.000 1.877 145 A HA -0.260 4.055 4.320 -0.007 0.000 0.216 145 A C 2.303 179.886 177.584 -0.001 0.000 1.186 145 A CA 1.902 53.938 52.037 -0.001 0.000 0.620 145 A CB -0.777 18.222 19.000 -0.002 0.000 0.822 145 A HN 0.654 nan 8.150 nan 0.000 0.443 146 Q N -0.632 119.168 119.800 -0.001 0.000 2.297 146 Q HA -0.015 4.320 4.340 -0.007 0.000 0.204 146 Q C 1.674 177.674 176.000 -0.001 0.000 0.962 146 Q CA 1.542 57.344 55.803 -0.001 0.000 0.879 146 Q CB -0.450 28.287 28.738 -0.001 0.000 0.947 146 Q HN 0.356 nan 8.270 nan 0.000 0.462 147 V N 1.606 121.521 119.914 0.001 0.000 2.453 147 V HA -0.100 4.015 4.120 -0.007 0.000 0.247 147 V C 2.412 178.509 176.094 0.005 0.000 1.048 147 V CA 1.812 64.114 62.300 0.003 0.000 1.049 147 V CB -0.820 31.006 31.823 0.006 0.000 0.672 147 V HN 0.599 nan 8.190 nan 0.000 0.457 148 G N -0.179 108.623 108.800 0.004 0.000 2.418 148 G HA2 -0.227 3.729 3.960 -0.007 0.000 0.217 148 G HA3 -0.227 3.729 3.960 -0.007 0.000 0.217 148 G C 1.689 176.590 174.900 0.003 0.000 1.158 148 G CA 1.522 46.625 45.100 0.005 0.000 0.771 148 G HN 0.458 nan 8.290 nan 0.000 0.545 149 T N 1.420 115.974 114.554 0.000 0.000 2.684 149 T HA -0.103 4.243 4.350 -0.007 0.000 0.267 149 T C 2.373 177.071 174.700 -0.004 0.000 1.036 149 T CA 1.158 63.257 62.100 -0.002 0.000 1.148 149 T CB -0.180 68.685 68.868 -0.004 0.000 0.863 149 T HN 0.237 nan 8.240 nan 0.000 0.436 150 I N 1.246 121.814 120.570 -0.004 0.000 2.226 150 I HA -0.157 4.009 4.170 -0.007 0.000 0.245 150 I C 2.482 178.596 176.117 -0.005 0.000 1.100 150 I CA 1.046 62.342 61.300 -0.007 0.000 1.374 150 I CB -0.268 37.728 38.000 -0.007 0.000 1.057 150 I HN 0.170 nan 8.210 nan 0.000 0.413 151 S N 0.491 116.191 115.700 0.000 0.000 2.507 151 S HA 0.037 4.503 4.470 -0.007 0.000 0.235 151 S C 1.421 176.022 174.600 0.003 0.000 0.988 151 S CA 0.904 59.106 58.200 0.004 0.000 0.944 151 S CB -0.112 63.096 63.200 0.013 0.000 0.762 151 S HN 0.497 nan 8.310 nan 0.000 0.526 152 A N 1.245 124.066 122.820 0.001 0.000 2.701 152 A HA 0.481 4.796 4.320 -0.007 0.000 0.297 152 A C 0.226 177.807 177.584 -0.005 0.000 1.197 152 A CA -0.748 51.288 52.037 -0.000 0.000 0.963 152 A CB -0.654 18.347 19.000 0.002 0.000 1.175 152 A HN 0.428 nan 8.150 nan 0.000 0.531 153 N N 0.244 118.940 118.700 -0.008 0.000 2.727 153 N HA -0.194 4.542 4.740 -0.007 0.000 0.251 153 N C 0.333 175.836 175.510 -0.012 0.000 1.040 153 N CA 0.513 53.556 53.050 -0.012 0.000 0.712 153 N CB -1.468 37.012 38.487 -0.012 0.000 0.912 153 N HN 0.468 nan 8.380 nan 0.000 0.545 154 S N -2.255 113.438 115.700 -0.011 0.000 3.476 154 S HA -0.231 4.235 4.470 -0.007 0.000 0.309 154 S C -0.100 174.495 174.600 -0.009 0.000 1.222 154 S CA 1.039 59.233 58.200 -0.011 0.000 0.922 154 S CB -0.690 62.501 63.200 -0.014 0.000 1.023 154 S HN 0.724 nan 8.310 nan 0.000 0.591 155 D N 1.460 121.856 120.400 -0.007 0.000 2.393 155 D HA 0.261 4.897 4.640 -0.007 0.000 0.232 155 D C 1.075 177.372 176.300 -0.004 0.000 1.192 155 D CA -0.193 53.803 54.000 -0.005 0.000 0.882 155 D CB 0.506 41.303 40.800 -0.004 0.000 1.038 155 D HN 0.453 nan 8.370 nan 0.000 0.499 156 E N 1.323 121.520 120.200 -0.005 0.000 2.268 156 E HA -0.103 4.242 4.350 -0.007 0.000 0.195 156 E C 1.371 177.969 176.600 -0.003 0.000 0.995 156 E CA 0.836 57.234 56.400 -0.004 0.000 0.836 156 E CB 0.293 29.991 29.700 -0.004 0.000 0.763 156 E HN 0.504 nan 8.360 nan 0.000 0.491 157 T N 0.840 115.392 114.554 -0.003 0.000 2.708 157 T HA -0.132 4.214 4.350 -0.007 0.000 0.266 157 T C 2.154 176.853 174.700 -0.002 0.000 1.037 157 T CA 1.130 63.228 62.100 -0.003 0.000 1.146 157 T CB -0.234 68.632 68.868 -0.003 0.000 0.865 157 T HN 0.004 nan 8.240 nan 0.000 0.435 158 V N 1.588 121.501 119.914 -0.002 0.000 2.407 158 V HA -0.092 4.024 4.120 -0.007 0.000 0.248 158 V C 2.890 178.984 176.094 -0.001 0.000 1.055 158 V CA 1.849 64.149 62.300 -0.000 0.000 1.049 158 V CB -1.510 30.314 31.823 0.001 0.000 0.662 158 V HN 0.600 nan 8.190 nan 0.000 0.455 159 G N 1.301 110.100 108.800 -0.001 0.000 2.459 159 G HA2 -0.327 3.629 3.960 -0.007 0.000 0.217 159 G HA3 -0.327 3.629 3.960 -0.007 0.000 0.217 159 G C 1.513 176.412 174.900 -0.002 0.000 1.183 159 G CA 1.289 46.389 45.100 -0.001 0.000 0.776 159 G HN 0.675 nan 8.290 nan 0.000 0.552 160 K N 0.028 120.426 120.400 -0.003 0.000 2.365 160 K HA 0.331 4.647 4.320 -0.007 0.000 0.197 160 K C 2.233 178.830 176.600 -0.004 0.000 1.042 160 K CA 0.211 56.496 56.287 -0.003 0.000 0.987 160 K CB -0.194 32.304 32.500 -0.003 0.000 0.779 160 K HN 0.327 nan 8.250 nan 0.000 0.484 161 L N 1.132 122.353 121.223 -0.004 0.000 1.994 161 L HA -0.126 4.210 4.340 -0.007 0.000 0.208 161 L C 2.408 179.274 176.870 -0.006 0.000 1.071 161 L CA 1.352 56.190 54.840 -0.005 0.000 0.745 161 L CB -0.245 41.811 42.059 -0.004 0.000 0.892 161 L HN 0.206 nan 8.230 nan 0.000 0.431 162 I N -0.552 120.015 120.570 -0.006 0.000 2.226 162 I HA -0.293 3.872 4.170 -0.007 0.000 0.245 162 I C 2.753 178.865 176.117 -0.008 0.000 1.100 162 I CA 1.143 62.438 61.300 -0.008 0.000 1.374 162 I CB -0.485 37.511 38.000 -0.006 0.000 1.057 162 I HN 0.223 nan 8.210 nan 0.000 0.413 163 A N 0.455 123.271 122.820 -0.006 0.000 1.908 163 A HA -0.257 4.058 4.320 -0.007 0.000 0.218 163 A C 2.218 179.798 177.584 -0.006 0.000 1.181 163 A CA 1.952 53.985 52.037 -0.006 0.000 0.627 163 A CB -0.616 18.382 19.000 -0.004 0.000 0.818 163 A HN 0.460 nan 8.150 nan 0.000 0.445 164 E N -0.532 119.664 120.200 -0.006 0.000 2.107 164 E HA -0.017 4.328 4.350 -0.007 0.000 0.191 164 E C 2.319 178.914 176.600 -0.008 0.000 0.982 164 E CA 0.767 57.163 56.400 -0.006 0.000 0.809 164 E CB -0.248 29.448 29.700 -0.006 0.000 0.756 164 E HN 0.625 nan 8.360 nan 0.000 0.459 165 A N 1.140 123.955 122.820 -0.009 0.000 1.877 165 A HA -0.190 4.125 4.320 -0.007 0.000 0.216 165 A C 2.162 179.738 177.584 -0.013 0.000 1.186 165 A CA 1.329 53.359 52.037 -0.012 0.000 0.620 165 A CB -0.415 18.576 19.000 -0.014 0.000 0.822 165 A HN 0.143 nan 8.150 nan 0.000 0.443 166 M N -1.004 118.588 119.600 -0.013 0.000 2.213 166 M HA -0.154 4.322 4.480 -0.007 0.000 0.263 166 M C 1.772 178.066 176.300 -0.010 0.000 1.062 166 M CA 1.860 57.152 55.300 -0.013 0.000 1.105 166 M CB -0.609 31.984 32.600 -0.012 0.000 1.385 166 M HN 0.495 nan 8.290 nan 0.000 0.417 167 D N 0.586 120.982 120.400 -0.008 0.000 2.178 167 D HA -0.128 4.508 4.640 -0.007 0.000 0.202 167 D C 2.057 178.353 176.300 -0.007 0.000 0.974 167 D CA 1.094 55.090 54.000 -0.007 0.000 0.841 167 D CB 0.263 41.059 40.800 -0.006 0.000 0.953 167 D HN 0.034 nan 8.370 nan 0.000 0.478 168 K N -0.287 120.109 120.400 -0.008 0.000 2.076 168 K HA -0.012 4.303 4.320 -0.007 0.000 0.204 168 K C 1.771 178.366 176.600 -0.008 0.000 1.051 168 K CA 1.115 57.397 56.287 -0.008 0.000 0.949 168 K CB 0.137 32.632 32.500 -0.008 0.000 0.726 168 K HN 0.278 nan 8.250 nan 0.000 0.443 169 V N -3.286 116.622 119.914 -0.010 0.000 3.528 169 V HA 0.405 4.521 4.120 -0.007 0.000 0.294 169 V C 0.507 176.595 176.094 -0.010 0.000 1.404 169 V CA 0.109 62.403 62.300 -0.010 0.000 1.065 169 V CB -0.120 31.696 31.823 -0.012 0.000 0.904 169 V HN 0.325 nan 8.190 nan 0.000 0.435 170 G N 1.173 109.967 108.800 -0.009 0.000 2.746 170 G HA2 -0.183 3.772 3.960 -0.007 0.000 0.685 170 G HA3 -0.183 3.772 3.960 -0.007 0.000 0.685 170 G C 0.022 174.916 174.900 -0.010 0.000 1.350 170 G CA 0.037 45.132 45.100 -0.008 0.000 0.837 170 G HN 0.290 nan 8.290 nan 0.000 0.564 171 K N -0.063 120.332 120.400 -0.009 0.000 2.365 171 K HA 0.011 4.327 4.320 -0.007 0.000 0.199 171 K C 1.678 178.271 176.600 -0.012 0.000 1.045 171 K CA 1.551 57.833 56.287 -0.009 0.000 0.962 171 K CB 0.133 32.629 32.500 -0.006 0.000 0.759 171 K HN 0.598 nan 8.250 nan 0.000 0.469 172 E N 0.116 120.310 120.200 -0.010 0.000 2.548 172 E HA 0.077 4.422 4.350 -0.007 0.000 0.206 172 E C 0.488 177.080 176.600 -0.013 0.000 1.005 172 E CA -0.493 55.901 56.400 -0.011 0.000 0.951 172 E CB 0.994 30.690 29.700 -0.006 0.000 1.035 172 E HN 0.210 nan 8.360 nan 0.000 0.470 173 G N 0.654 109.445 108.800 -0.015 0.000 2.684 173 G HA2 0.201 4.157 3.960 -0.007 0.000 0.255 173 G HA3 0.201 4.157 3.960 -0.007 0.000 0.255 173 G C -0.012 174.874 174.900 -0.023 0.000 1.219 173 G CA -0.465 44.626 45.100 -0.016 0.000 0.901 173 G HN 0.005 nan 8.290 nan 0.000 0.548 174 V N 1.030 120.931 119.914 -0.022 0.000 2.364 174 V HA 0.298 4.413 4.120 -0.007 0.000 0.272 174 V C 0.141 176.215 176.094 -0.033 0.000 1.036 174 V CA -0.119 62.163 62.300 -0.030 0.000 0.880 174 V CB 0.661 32.470 31.823 -0.024 0.000 0.991 174 V HN 0.434 nan 8.190 nan 0.000 0.460 175 I N 4.336 124.879 120.570 -0.046 0.000 2.362 175 I HA 0.411 4.576 4.170 -0.007 0.000 0.289 175 I C 0.223 176.310 176.117 -0.049 0.000 0.994 175 I CA 0.043 61.317 61.300 -0.043 0.000 1.158 175 I CB 1.946 39.919 38.000 -0.044 0.000 1.315 175 I HN 0.526 nan 8.210 nan 0.000 0.451 176 T N 5.537 120.070 114.554 -0.035 0.000 2.912 176 T HA 0.647 4.993 4.350 -0.007 0.000 0.288 176 T C -1.235 173.453 174.700 -0.020 0.000 1.030 176 T CA -0.501 61.581 62.100 -0.030 0.000 1.020 176 T CB 1.920 70.773 68.868 -0.026 0.000 1.056 176 T HN 0.333 nan 8.240 nan 0.000 0.480 177 V N 4.498 124.405 119.914 -0.012 0.000 2.638 177 V HA 0.833 4.949 4.120 -0.007 0.000 0.306 177 V C -1.041 175.053 176.094 -0.001 0.000 1.052 177 V CA -0.487 61.810 62.300 -0.005 0.000 0.885 177 V CB 1.585 33.408 31.823 -0.000 0.000 0.999 177 V HN 1.064 nan 8.190 nan 0.000 0.424 178 E N 3.286 123.485 120.200 -0.002 0.000 2.456 178 E HA 0.510 4.856 4.350 -0.007 0.000 0.276 178 E C -1.496 175.104 176.600 -0.000 0.000 0.981 178 E CA -1.079 55.321 56.400 -0.000 0.000 0.814 178 E CB 1.405 31.103 29.700 -0.003 0.000 1.382 178 E HN 0.501 nan 8.360 nan 0.000 0.459 179 D N 0.571 120.971 120.400 -0.000 0.000 2.525 179 D HA 0.211 4.847 4.640 -0.007 0.000 0.235 179 D C 0.248 176.547 176.300 -0.002 0.000 1.137 179 D CA 0.880 54.880 54.000 -0.000 0.000 0.868 179 D CB 0.765 41.565 40.800 -0.000 0.000 1.180 179 D HN 0.565 nan 8.370 nan 0.000 0.465 180 G N -0.027 108.772 108.800 -0.002 0.000 2.588 180 G HA2 0.386 4.342 3.960 -0.007 0.000 0.281 180 G HA3 0.386 4.342 3.960 -0.007 0.000 0.281 180 G C 0.728 175.626 174.900 -0.003 0.000 1.236 180 G CA -0.175 44.923 45.100 -0.003 0.000 0.969 180 G HN 0.496 nan 8.290 nan 0.000 0.504 181 T N -3.686 110.866 114.554 -0.003 0.000 3.040 181 T HA 0.549 4.895 4.350 -0.007 0.000 0.266 181 T C 0.846 175.545 174.700 -0.003 0.000 1.005 181 T CA 0.668 62.766 62.100 -0.003 0.000 0.906 181 T CB 0.512 69.378 68.868 -0.004 0.000 1.082 181 T HN 1.266 nan 8.240 nan 0.000 0.531 182 G N 0.510 109.308 108.800 -0.003 0.000 2.588 182 G HA2 0.438 4.393 3.960 -0.007 0.000 0.281 182 G HA3 0.438 4.393 3.960 -0.007 0.000 0.281 182 G C -0.233 174.666 174.900 -0.003 0.000 1.223 182 G CA -0.096 45.002 45.100 -0.003 0.000 0.871 182 G HN 0.060 nan 8.290 nan 0.000 0.492 183 L N -0.024 121.197 121.223 -0.003 0.000 2.179 183 L HA 0.304 4.639 4.340 -0.007 0.000 0.208 183 L C 0.785 177.654 176.870 -0.003 0.000 1.096 183 L CA 1.403 56.241 54.840 -0.003 0.000 0.779 183 L CB -0.483 41.575 42.059 -0.003 0.000 0.922 183 L HN 0.539 nan 8.230 nan 0.000 0.443 184 Q N 0.913 120.711 119.800 -0.003 0.000 2.230 184 Q HA 0.165 4.501 4.340 -0.007 0.000 0.253 184 Q C -0.750 175.248 176.000 -0.003 0.000 0.919 184 Q CA -0.809 54.992 55.803 -0.003 0.000 0.908 184 Q CB 1.470 30.206 28.738 -0.003 0.000 1.245 184 Q HN 0.206 nan 8.270 nan 0.000 0.437 185 D N 2.122 122.520 120.400 -0.003 0.000 2.382 185 D HA 0.085 4.720 4.640 -0.007 0.000 0.240 185 D C -0.424 175.873 176.300 -0.004 0.000 1.146 185 D CA 0.511 54.509 54.000 -0.004 0.000 0.897 185 D CB 0.840 41.638 40.800 -0.004 0.000 1.197 185 D HN 0.398 nan 8.370 nan 0.000 0.432 186 E N -0.172 120.026 120.200 -0.005 0.000 2.317 186 E HA 0.541 4.886 4.350 -0.007 0.000 0.270 186 E C -1.145 175.451 176.600 -0.006 0.000 0.885 186 E CA -0.917 55.479 56.400 -0.005 0.000 0.760 186 E CB 2.515 32.211 29.700 -0.006 0.000 1.227 186 E HN 0.074 nan 8.360 nan 0.000 0.434 187 L N 2.420 123.639 121.223 -0.007 0.000 2.441 187 L HA 0.482 4.817 4.340 -0.007 0.000 0.270 187 L C -1.885 174.981 176.870 -0.008 0.000 0.973 187 L CA -0.163 54.673 54.840 -0.007 0.000 0.842 187 L CB 1.455 43.509 42.059 -0.007 0.000 1.239 187 L HN 0.430 nan 8.230 nan 0.000 0.406 188 D N 4.171 124.566 120.400 -0.008 0.000 2.879 188 D HA 0.428 5.063 4.640 -0.007 0.000 0.236 188 D C -1.020 175.275 176.300 -0.009 0.000 1.171 188 D CA -0.262 53.733 54.000 -0.008 0.000 0.868 188 D CB 3.060 43.855 40.800 -0.008 0.000 1.598 188 D HN 0.249 nan 8.370 nan 0.000 0.497 189 V N 1.936 121.845 119.914 -0.008 0.000 2.383 189 V HA 0.386 4.502 4.120 -0.007 0.000 0.275 189 V C 0.493 176.583 176.094 -0.008 0.000 1.036 189 V CA -0.533 61.763 62.300 -0.008 0.000 0.889 189 V CB 1.186 33.005 31.823 -0.007 0.000 0.985 189 V HN 0.414 nan 8.190 nan 0.000 0.459 190 V N 1.691 121.601 119.914 -0.008 0.000 3.001 190 V HA 0.667 4.783 4.120 -0.007 0.000 0.314 190 V C -0.225 175.866 176.094 -0.005 0.000 1.099 190 V CA -1.129 61.167 62.300 -0.007 0.000 0.989 190 V CB 2.108 33.926 31.823 -0.009 0.000 1.040 190 V HN 0.682 nan 8.190 nan 0.000 0.434 191 E N 1.823 122.021 120.200 -0.004 0.000 2.498 191 E HA 0.496 4.842 4.350 -0.007 0.000 0.252 191 E C 0.300 176.902 176.600 0.004 0.000 1.025 191 E CA 0.929 57.329 56.400 -0.000 0.000 0.938 191 E CB 0.646 30.345 29.700 -0.001 0.000 0.947 191 E HN 1.184 nan 8.360 nan 0.000 0.478 192 G N 1.580 110.385 108.800 0.010 0.000 2.550 192 G HA2 0.626 4.582 3.960 -0.007 0.000 0.293 192 G HA3 0.626 4.582 3.960 -0.007 0.000 0.293 192 G C -1.165 173.753 174.900 0.030 0.000 1.402 192 G CA -0.680 44.430 45.100 0.017 0.000 0.784 192 G HN 0.377 nan 8.290 nan 0.000 0.482 193 M N -0.177 119.451 119.600 0.046 0.000 2.603 193 M HA 0.525 5.001 4.480 -0.007 0.000 0.275 193 M C -1.988 174.355 176.300 0.072 0.000 1.226 193 M CA -0.664 54.683 55.300 0.078 0.000 0.870 193 M CB 2.837 35.516 32.600 0.131 0.000 1.716 193 M HN 0.721 nan 8.290 nan 0.000 0.482 194 Q N 2.887 122.736 119.800 0.082 0.000 2.289 194 Q HA 0.674 5.010 4.340 -0.007 0.000 0.270 194 Q C -2.196 173.865 176.000 0.100 0.000 1.038 194 Q CA -0.633 55.166 55.803 -0.006 0.000 0.812 194 Q CB 2.150 30.859 28.738 -0.048 0.000 1.300 194 Q HN 0.582 nan 8.270 nan 0.000 0.427 195 F N -0.211 119.740 119.950 0.001 0.000 2.620 195 F HA 0.552 5.075 4.527 -0.006 0.000 0.320 195 F C -0.444 175.360 175.800 0.006 0.000 1.069 195 F CA -1.229 56.774 58.000 0.005 0.000 0.953 195 F CB 1.138 40.143 39.000 0.008 0.000 1.322 195 F HN 0.376 nan 8.300 nan 0.000 0.479 196 D N 1.111 121.642 120.400 0.218 0.000 2.856 196 D HA 0.181 4.816 4.640 -0.007 0.000 0.242 196 D C -0.455 175.924 176.300 0.132 0.000 1.226 196 D CA 0.257 54.319 54.000 0.103 0.000 0.855 196 D CB -0.087 40.770 40.800 0.095 0.000 1.065 196 D HN 0.213 nan 8.370 nan 0.000 0.462 197 R N -0.042 120.559 120.500 0.169 0.000 2.599 197 R HA 0.685 5.021 4.340 -0.007 0.000 0.295 197 R C 0.446 176.719 176.300 -0.046 0.000 0.963 197 R CA -0.709 55.484 56.100 0.154 0.000 0.883 197 R CB 1.876 32.428 30.300 0.422 0.000 1.171 197 R HN 0.112 nan 8.270 nan 0.000 0.450 198 G N 0.971 109.731 108.800 -0.067 0.000 2.938 198 G HA2 0.408 4.363 3.960 -0.007 0.000 0.258 198 G HA3 0.408 4.363 3.960 -0.007 0.000 0.258 198 G C -0.814 174.053 174.900 -0.055 0.000 1.356 198 G CA -0.612 44.392 45.100 -0.160 0.000 1.052 198 G HN 0.486 nan 8.290 nan 0.000 0.550 199 Y N -0.919 119.425 120.300 0.074 0.000 2.597 199 Y HA 0.373 4.919 4.550 -0.008 0.000 0.336 199 Y C 1.038 177.033 175.900 0.158 0.000 1.216 199 Y CA -0.920 57.272 58.100 0.153 0.000 1.463 199 Y CB 0.512 39.082 38.460 0.184 0.000 1.303 199 Y HN 0.171 nan 8.280 nan 0.000 0.576 200 L N 2.195 123.691 121.223 0.455 0.000 2.591 200 L HA 0.137 4.473 4.340 -0.007 0.000 0.228 200 L C 0.571 177.593 176.870 0.254 0.000 1.133 200 L CA 0.667 55.694 54.840 0.311 0.000 0.880 200 L CB 0.012 42.237 42.059 0.276 0.000 1.033 200 L HN 0.798 nan 8.230 nan 0.000 0.450 201 S N -1.066 114.792 115.700 0.265 0.000 2.626 201 S HA 0.322 4.787 4.470 -0.007 0.000 0.275 201 S C -2.165 172.298 174.600 -0.228 0.000 1.175 201 S CA -1.007 57.158 58.200 -0.057 0.000 0.982 201 S CB 1.544 64.487 63.200 -0.428 0.000 1.093 201 S HN -0.198 nan 8.310 nan 0.000 0.472 202 P HA -0.090 nan 4.420 nan 0.000 0.221 202 P C 0.656 177.581 177.300 -0.625 0.000 1.145 202 P CA 1.063 63.743 63.100 -0.699 0.000 0.795 202 P CB -0.168 31.249 31.700 -0.472 0.000 0.775 203 Y N -2.085 118.002 120.300 -0.355 0.000 2.571 203 Y HA 0.006 4.551 4.550 -0.007 0.000 0.294 203 Y C 2.040 177.826 175.900 -0.190 0.000 1.141 203 Y CA 0.435 58.374 58.100 -0.269 0.000 1.308 203 Y CB -1.093 37.213 38.460 -0.258 0.000 1.002 203 Y HN -0.158 nan 8.280 nan 0.000 0.551 204 F N -0.040 119.882 119.950 -0.048 0.000 2.365 204 F HA -0.037 4.486 4.527 -0.008 0.000 0.300 204 F C 1.094 176.844 175.800 -0.084 0.000 1.090 204 F CA -0.353 57.620 58.000 -0.046 0.000 1.408 204 F CB -0.909 38.071 39.000 -0.033 0.000 1.060 204 F HN -0.146 nan 8.300 nan 0.000 0.534 205 I N 2.368 122.930 120.570 -0.014 0.000 2.828 205 I HA -0.213 3.952 4.170 -0.007 0.000 0.292 205 I C 1.013 177.138 176.117 0.014 0.000 1.206 205 I CA 0.445 61.714 61.300 -0.053 0.000 1.420 205 I CB 0.206 38.112 38.000 -0.157 0.000 1.368 205 I HN 0.183 nan 8.210 nan 0.000 0.556 206 N N 5.234 123.949 118.700 0.026 0.000 2.197 206 N HA 0.018 4.754 4.740 -0.007 0.000 0.201 206 N C 0.197 175.718 175.510 0.020 0.000 1.148 206 N CA -0.173 52.895 53.050 0.030 0.000 0.883 206 N CB 0.363 38.871 38.487 0.036 0.000 1.012 206 N HN 0.480 nan 8.380 nan 0.000 0.507 207 K N 0.919 121.328 120.400 0.014 0.000 2.540 207 K HA 0.377 4.692 4.320 -0.007 0.000 0.218 207 K C -2.183 174.421 176.600 0.007 0.000 1.017 207 K CA -1.928 54.367 56.287 0.013 0.000 1.029 207 K CB 1.386 33.897 32.500 0.017 0.000 1.348 207 K HN -0.175 nan 8.250 nan 0.000 0.508 208 P HA -0.150 nan 4.420 nan 0.000 0.222 208 P C 0.498 177.798 177.300 -0.000 0.000 1.147 208 P CA 0.763 63.861 63.100 -0.003 0.000 0.790 208 P CB 0.365 32.066 31.700 0.002 0.000 0.780 209 E N -0.417 119.786 120.200 0.004 0.000 2.058 209 E HA -0.129 4.217 4.350 -0.007 0.000 0.194 209 E C 1.372 177.974 176.600 0.003 0.000 0.997 209 E CA 1.972 58.373 56.400 0.002 0.000 0.801 209 E CB -1.156 28.546 29.700 0.004 0.000 0.746 209 E HN 0.374 nan 8.360 nan 0.000 0.450 210 T N -3.103 111.458 114.554 0.012 0.000 3.266 210 T HA 0.444 4.789 4.350 -0.007 0.000 0.278 210 T C 1.053 175.774 174.700 0.035 0.000 1.010 210 T CA 0.228 62.340 62.100 0.019 0.000 0.909 210 T CB 0.262 69.147 68.868 0.029 0.000 1.122 210 T HN 0.203 nan 8.240 nan 0.000 0.536 211 G N 1.075 109.892 108.800 0.027 0.000 2.416 211 G HA2 0.009 3.965 3.960 -0.007 0.000 0.301 211 G HA3 0.009 3.965 3.960 -0.007 0.000 0.301 211 G C 0.268 175.223 174.900 0.092 0.000 0.985 211 G CA 0.128 45.254 45.100 0.044 0.000 0.934 211 G HN 1.289 nan 8.290 nan 0.000 0.513 212 A N -1.168 121.690 122.820 0.063 0.000 2.356 212 A HA 0.855 5.170 4.320 -0.007 0.000 0.323 212 A C -0.104 177.515 177.584 0.059 0.000 1.119 212 A CA -0.454 51.636 52.037 0.089 0.000 0.790 212 A CB 2.112 21.152 19.000 0.067 0.000 1.273 212 A HN 1.000 nan 8.150 nan 0.000 0.452 213 V N 1.331 121.297 119.914 0.086 0.000 2.407 213 V HA 0.483 4.599 4.120 -0.007 0.000 0.278 213 V C -0.001 176.117 176.094 0.039 0.000 1.037 213 V CA -0.194 62.142 62.300 0.061 0.000 0.900 213 V CB 1.068 32.944 31.823 0.089 0.000 0.983 213 V HN 0.952 nan 8.190 nan 0.000 0.459 214 E N 4.284 124.497 120.200 0.023 0.000 2.265 214 E HA 0.616 4.961 4.350 -0.007 0.000 0.262 214 E C -1.684 174.918 176.600 0.003 0.000 0.889 214 E CA -0.513 55.894 56.400 0.012 0.000 0.789 214 E CB 1.632 31.339 29.700 0.012 0.000 1.221 214 E HN 0.619 nan 8.360 nan 0.000 0.414 215 L N 3.707 124.928 121.223 -0.004 0.000 2.349 215 L HA 0.413 4.749 4.340 -0.007 0.000 0.278 215 L C -0.243 176.617 176.870 -0.017 0.000 0.996 215 L CA -0.883 53.951 54.840 -0.010 0.000 0.825 215 L CB 1.714 43.763 42.059 -0.016 0.000 1.243 215 L HN 0.392 nan 8.230 nan 0.000 0.412 216 E N 2.023 122.213 120.200 -0.017 0.000 2.223 216 E HA 0.107 4.453 4.350 -0.007 0.000 0.282 216 E C 0.188 176.761 176.600 -0.045 0.000 1.046 216 E CA -0.176 56.209 56.400 -0.026 0.000 0.857 216 E CB 1.335 31.024 29.700 -0.019 0.000 1.055 216 E HN 0.603 nan 8.360 nan 0.000 0.409 217 S N 2.373 118.035 115.700 -0.064 0.000 3.524 217 S HA -0.124 4.341 4.470 -0.007 0.000 0.377 217 S C -2.196 172.309 174.600 -0.158 0.000 0.949 217 S CA 0.108 58.241 58.200 -0.112 0.000 1.264 217 S CB -0.957 62.173 63.200 -0.117 0.000 0.918 217 S HN 0.417 nan 8.310 nan 0.000 0.517 218 P HA 0.444 nan 4.420 nan 0.000 0.279 218 P C 0.015 177.221 177.300 -0.156 0.000 1.252 218 P CA -0.583 62.467 63.100 -0.084 0.000 0.811 218 P CB 0.461 32.150 31.700 -0.019 0.000 1.035 219 F N 0.675 120.621 119.950 -0.007 0.000 2.389 219 F HA 0.350 4.873 4.527 -0.007 0.000 0.337 219 F C 0.963 176.761 175.800 -0.005 0.000 1.112 219 F CA 0.042 58.039 58.000 -0.005 0.000 1.192 219 F CB 0.449 39.445 39.000 -0.006 0.000 1.185 219 F HN 0.050 nan 8.300 nan 0.000 0.552 220 I N 4.566 125.259 120.570 0.205 0.000 2.411 220 I HA 0.203 4.368 4.170 -0.007 0.000 0.284 220 I C -1.125 175.050 176.117 0.097 0.000 1.012 220 I CA -0.820 60.549 61.300 0.115 0.000 1.119 220 I CB 1.490 39.536 38.000 0.078 0.000 1.261 220 I HN 0.273 nan 8.210 nan 0.000 0.448 221 L N 8.509 129.773 121.223 0.068 0.000 2.281 221 L HA 0.454 4.790 4.340 -0.007 0.000 0.285 221 L C -0.919 175.968 176.870 0.029 0.000 1.074 221 L CA 0.132 54.996 54.840 0.039 0.000 0.817 221 L CB 0.585 42.656 42.059 0.021 0.000 1.168 221 L HN 0.446 nan 8.230 nan 0.000 0.434 222 L N 6.596 127.831 121.223 0.019 0.000 2.301 222 L HA 0.715 5.051 4.340 -0.007 0.000 0.278 222 L C -0.085 176.786 176.870 0.001 0.000 1.022 222 L CA -0.320 54.524 54.840 0.006 0.000 0.854 222 L CB 1.201 43.259 42.059 -0.000 0.000 1.226 222 L HN 0.781 nan 8.230 nan 0.000 0.429 223 A N 1.427 124.248 122.820 0.002 0.000 2.318 223 A HA 0.454 4.769 4.320 -0.007 0.000 0.317 223 A C -0.546 177.039 177.584 0.001 0.000 1.159 223 A CA -0.494 51.545 52.037 0.004 0.000 0.799 223 A CB 0.923 19.929 19.000 0.010 0.000 1.194 223 A HN 0.642 nan 8.150 nan 0.000 0.479 224 D N 2.306 122.706 120.400 -0.001 0.000 2.631 224 D HA 0.378 5.014 4.640 -0.007 0.000 0.227 224 D C -0.083 176.221 176.300 0.007 0.000 1.146 224 D CA 0.248 54.248 54.000 -0.001 0.000 1.009 224 D CB -0.570 40.227 40.800 -0.005 0.000 1.057 224 D HN 0.622 nan 8.370 nan 0.000 0.509 225 K N -0.540 119.868 120.400 0.012 0.000 2.870 225 K HA 0.252 4.568 4.320 -0.007 0.000 0.290 225 K C -1.304 175.310 176.600 0.023 0.000 1.070 225 K CA -1.129 55.168 56.287 0.017 0.000 0.843 225 K CB 0.624 33.133 32.500 0.014 0.000 1.475 225 K HN -0.183 nan 8.250 nan 0.000 0.359 226 K N 1.728 122.144 120.400 0.026 0.000 2.297 226 K HA 0.340 4.656 4.320 -0.007 0.000 0.286 226 K C -0.534 176.084 176.600 0.030 0.000 1.053 226 K CA -0.373 55.933 56.287 0.031 0.000 0.940 226 K CB 0.583 33.102 32.500 0.031 0.000 1.019 226 K HN 0.374 nan 8.250 nan 0.000 0.475 227 I N 2.532 123.124 120.570 0.037 0.000 2.307 227 I HA 0.052 4.218 4.170 -0.007 0.000 0.289 227 I C 0.630 176.771 176.117 0.040 0.000 1.021 227 I CA -0.002 61.320 61.300 0.036 0.000 1.224 227 I CB 1.576 39.600 38.000 0.040 0.000 1.376 227 I HN 0.644 nan 8.210 nan 0.000 0.470 228 S N 3.521 119.240 115.700 0.032 0.000 2.527 228 S HA 0.183 4.649 4.470 -0.007 0.000 0.227 228 S C 0.460 175.076 174.600 0.027 0.000 1.059 228 S CA 0.041 58.259 58.200 0.030 0.000 0.919 228 S CB 0.128 63.343 63.200 0.024 0.000 0.805 228 S HN 0.607 nan 8.310 nan 0.000 0.500 229 N N 0.677 119.391 118.700 0.024 0.000 2.370 229 N HA 0.395 5.131 4.740 -0.007 0.000 0.303 229 N C 0.265 175.788 175.510 0.022 0.000 1.103 229 N CA -0.541 52.521 53.050 0.020 0.000 0.848 229 N CB 0.968 39.464 38.487 0.015 0.000 1.235 229 N HN -0.094 nan 8.380 nan 0.000 0.496 230 I N 1.376 121.959 120.570 0.021 0.000 2.761 230 I HA -0.050 4.116 4.170 -0.007 0.000 0.261 230 I C 1.597 177.722 176.117 0.013 0.000 1.198 230 I CA 0.847 62.159 61.300 0.021 0.000 1.482 230 I CB -0.012 38.001 38.000 0.021 0.000 1.100 230 I HN 0.513 nan 8.210 nan 0.000 0.445 231 R N 1.647 122.154 120.500 0.010 0.000 2.196 231 R HA -0.269 4.067 4.340 -0.007 0.000 0.244 231 R C 2.081 178.383 176.300 0.004 0.000 1.121 231 R CA 2.640 58.744 56.100 0.006 0.000 0.930 231 R CB -0.692 29.611 30.300 0.006 0.000 0.890 231 R HN 0.606 nan 8.270 nan 0.000 0.435 232 E N -0.566 119.637 120.200 0.005 0.000 2.274 232 E HA -0.144 4.201 4.350 -0.007 0.000 0.194 232 E C 1.601 178.201 176.600 -0.000 0.000 0.996 232 E CA 0.872 57.273 56.400 0.002 0.000 0.840 232 E CB -0.146 29.556 29.700 0.004 0.000 0.772 232 E HN 0.240 nan 8.360 nan 0.000 0.491 233 M N 0.899 120.501 119.600 0.004 0.000 2.229 233 M HA -0.024 4.452 4.480 -0.007 0.000 0.264 233 M C 2.293 178.589 176.300 -0.007 0.000 1.063 233 M CA 0.942 56.242 55.300 0.001 0.000 1.114 233 M CB -0.722 31.884 32.600 0.011 0.000 1.387 233 M HN 0.219 nan 8.290 nan 0.000 0.420 234 L N 0.435 121.655 121.223 -0.005 0.000 2.021 234 L HA -0.236 4.100 4.340 -0.007 0.000 0.215 234 L C -0.265 176.595 176.870 -0.018 0.000 1.074 234 L CA 1.871 56.706 54.840 -0.008 0.000 0.760 234 L CB -2.307 39.749 42.059 -0.005 0.000 0.889 234 L HN 0.193 nan 8.230 nan 0.000 0.433 235 P HA -0.117 nan 4.420 nan 0.000 0.216 235 P C 1.819 179.091 177.300 -0.046 0.000 1.153 235 P CA 1.407 64.489 63.100 -0.030 0.000 0.848 235 P CB -0.021 31.663 31.700 -0.027 0.000 0.787 236 V N 0.151 120.036 119.914 -0.048 0.000 2.427 236 V HA -0.184 3.931 4.120 -0.007 0.000 0.248 236 V C 2.825 178.874 176.094 -0.076 0.000 1.051 236 V CA 1.416 63.672 62.300 -0.072 0.000 1.048 236 V CB -1.282 30.506 31.823 -0.059 0.000 0.666 236 V HN 0.004 nan 8.190 nan 0.000 0.456 237 L N -0.311 120.886 121.223 -0.044 0.000 2.072 237 L HA -0.134 4.202 4.340 -0.007 0.000 0.205 237 L C 2.599 179.450 176.870 -0.033 0.000 1.079 237 L CA 1.543 56.364 54.840 -0.032 0.000 0.752 237 L CB -0.470 41.583 42.059 -0.010 0.000 0.906 237 L HN 0.360 nan 8.230 nan 0.000 0.436 238 E N -0.070 120.111 120.200 -0.032 0.000 2.204 238 E HA -0.155 4.191 4.350 -0.007 0.000 0.194 238 E C 2.211 178.786 176.600 -0.042 0.000 0.989 238 E CA 0.928 57.311 56.400 -0.028 0.000 0.824 238 E CB -0.039 29.648 29.700 -0.023 0.000 0.756 238 E HN 0.476 nan 8.360 nan 0.000 0.477 239 A N 0.663 123.442 122.820 -0.068 0.000 1.897 239 A HA -0.081 4.235 4.320 -0.007 0.000 0.215 239 A C 2.348 179.855 177.584 -0.129 0.000 1.181 239 A CA 0.742 52.720 52.037 -0.099 0.000 0.620 239 A CB -0.504 18.417 19.000 -0.131 0.000 0.821 239 A HN 0.193 nan 8.150 nan 0.000 0.443 240 V N -0.301 119.526 119.914 -0.145 0.000 2.667 240 V HA -0.089 4.027 4.120 -0.007 0.000 0.252 240 V C 2.739 178.826 176.094 -0.012 0.000 1.065 240 V CA 1.723 63.945 62.300 -0.131 0.000 1.083 240 V CB -0.453 31.304 31.823 -0.110 0.000 0.692 240 V HN 0.587 nan 8.190 nan 0.000 0.468 241 A N 1.287 124.099 122.820 -0.014 0.000 1.855 241 A HA -0.195 4.121 4.320 -0.007 0.000 0.215 241 A C 2.075 179.668 177.584 0.016 0.000 1.191 241 A CA 1.974 54.017 52.037 0.009 0.000 0.613 241 A CB -0.469 18.532 19.000 0.002 0.000 0.829 241 A HN 0.691 nan 8.150 nan 0.000 0.442 242 K N 0.267 120.669 120.400 0.003 0.000 2.288 242 K HA 0.286 4.602 4.320 -0.007 0.000 0.201 242 K C 1.567 178.183 176.600 0.026 0.000 1.048 242 K CA 1.441 57.734 56.287 0.010 0.000 0.956 242 K CB -0.623 31.876 32.500 -0.001 0.000 0.746 242 K HN 0.251 nan 8.250 nan 0.000 0.461 243 A N 1.094 123.937 122.820 0.038 0.000 2.066 243 A HA 0.263 4.578 4.320 -0.007 0.000 0.218 243 A C 1.797 179.448 177.584 0.113 0.000 1.157 243 A CA 0.764 52.857 52.037 0.093 0.000 0.670 243 A CB -0.915 18.175 19.000 0.150 0.000 0.804 243 A HN 0.669 nan 8.150 nan 0.000 0.453 244 G N -1.513 107.342 108.800 0.092 0.000 2.160 244 G HA2 -0.204 3.752 3.960 -0.007 0.000 0.244 244 G HA3 -0.204 3.752 3.960 -0.007 0.000 0.244 244 G C -0.074 174.880 174.900 0.089 0.000 1.022 244 G CA 0.650 45.794 45.100 0.074 0.000 0.741 244 G HN 0.523 nan 8.290 nan 0.000 0.508 245 K N 0.230 120.720 120.400 0.151 0.000 2.316 245 K HA 0.688 5.004 4.320 -0.007 0.000 0.251 245 K C -2.268 174.429 176.600 0.163 0.000 0.934 245 K CA -2.188 54.191 56.287 0.152 0.000 0.802 245 K CB 1.924 34.542 32.500 0.196 0.000 1.171 245 K HN 0.006 nan 8.250 nan 0.000 0.426 246 P HA 0.121 nan 4.420 nan 0.000 0.271 246 P C -1.169 176.198 177.300 0.111 0.000 1.233 246 P CA -0.527 62.614 63.100 0.068 0.000 0.789 246 P CB 0.466 32.180 31.700 0.022 0.000 0.951 247 L N 1.587 122.846 121.223 0.061 0.000 2.381 247 L HA 0.541 4.877 4.340 -0.007 0.000 0.274 247 L C -1.522 175.348 176.870 -0.000 0.000 0.988 247 L CA -0.795 54.087 54.840 0.069 0.000 0.824 247 L CB 1.666 43.755 42.059 0.050 0.000 1.263 247 L HN 0.108 nan 8.230 nan 0.000 0.410 248 L N 6.371 127.608 121.223 0.023 0.000 2.280 248 L HA 0.593 4.929 4.340 -0.007 0.000 0.287 248 L C -0.917 175.963 176.870 0.017 0.000 1.023 248 L CA 0.011 54.849 54.840 -0.004 0.000 0.819 248 L CB 0.903 42.975 42.059 0.022 0.000 1.212 248 L HN 0.520 nan 8.230 nan 0.000 0.420 249 I N 6.672 127.238 120.570 -0.007 0.000 2.304 249 I HA 0.306 4.471 4.170 -0.007 0.000 0.291 249 I C -0.330 175.813 176.117 0.045 0.000 1.018 249 I CA -0.166 61.145 61.300 0.019 0.000 1.260 249 I CB 0.818 38.827 38.000 0.015 0.000 1.390 249 I HN 0.490 nan 8.210 nan 0.000 0.475 250 I N 6.668 127.266 120.570 0.046 0.000 2.388 250 I HA 0.515 4.681 4.170 -0.007 0.000 0.281 250 I C 0.332 176.461 176.117 0.020 0.000 1.046 250 I CA -0.102 61.224 61.300 0.044 0.000 1.187 250 I CB 0.919 38.933 38.000 0.025 0.000 1.351 250 I HN 0.635 nan 8.210 nan 0.000 0.472 251 A N 4.345 127.185 122.820 0.034 0.000 2.347 251 A HA 0.439 4.754 4.320 -0.007 0.000 0.301 251 A C 1.049 178.649 177.584 0.028 0.000 1.163 251 A CA -0.506 51.547 52.037 0.027 0.000 0.860 251 A CB 1.194 20.217 19.000 0.037 0.000 1.367 251 A HN 0.700 nan 8.150 nan 0.000 0.461 252 E N -0.843 119.372 120.200 0.026 0.000 2.118 252 E HA -0.152 4.193 4.350 -0.007 0.000 0.195 252 E C -0.565 176.064 176.600 0.048 0.000 0.992 252 E CA 1.547 57.966 56.400 0.033 0.000 0.804 252 E CB 0.150 29.869 29.700 0.032 0.000 0.741 252 E HN 0.595 nan 8.360 nan 0.000 0.458 253 D N -1.913 118.518 120.400 0.052 0.000 2.722 253 D HA 0.135 4.770 4.640 -0.007 0.000 0.231 253 D C -1.911 174.430 176.300 0.068 0.000 1.218 253 D CA -0.464 53.575 54.000 0.064 0.000 0.753 253 D CB 1.869 42.702 40.800 0.056 0.000 1.471 253 D HN -0.148 nan 8.370 nan 0.000 0.455 254 V N 3.039 123.006 119.914 0.088 0.000 2.378 254 V HA 0.553 4.668 4.120 -0.007 0.000 0.288 254 V C 0.071 176.219 176.094 0.091 0.000 1.016 254 V CA -0.490 61.867 62.300 0.095 0.000 0.840 254 V CB 1.490 33.390 31.823 0.128 0.000 0.994 254 V HN 0.438 nan 8.190 nan 0.000 0.431 255 E N 2.169 122.410 120.200 0.069 0.000 2.393 255 E HA 0.673 5.018 4.350 -0.007 0.000 0.265 255 E C 0.857 177.485 176.600 0.046 0.000 0.941 255 E CA -0.252 56.182 56.400 0.055 0.000 0.801 255 E CB 2.230 31.956 29.700 0.043 0.000 1.313 255 E HN 0.776 nan 8.360 nan 0.000 0.435 256 G N 1.454 110.276 108.800 0.036 0.000 2.698 256 G HA2 -0.451 3.505 3.960 -0.007 0.000 0.346 256 G HA3 -0.451 3.505 3.960 -0.007 0.000 0.346 256 G C 1.058 175.973 174.900 0.025 0.000 1.287 256 G CA 0.999 46.114 45.100 0.026 0.000 0.990 256 G HN 0.682 nan 8.290 nan 0.000 0.545 257 E N 1.000 121.212 120.200 0.021 0.000 2.097 257 E HA -0.181 4.165 4.350 -0.007 0.000 0.196 257 E C 2.985 179.601 176.600 0.028 0.000 1.000 257 E CA 2.244 58.655 56.400 0.019 0.000 0.804 257 E CB -0.605 29.104 29.700 0.015 0.000 0.740 257 E HN 0.718 nan 8.360 nan 0.000 0.454 258 A N 1.135 123.978 122.820 0.038 0.000 1.858 258 A HA -0.182 4.134 4.320 -0.007 0.000 0.216 258 A C 2.278 179.907 177.584 0.076 0.000 1.190 258 A CA 1.498 53.567 52.037 0.053 0.000 0.617 258 A CB -0.852 18.181 19.000 0.055 0.000 0.827 258 A HN 0.332 nan 8.150 nan 0.000 0.443 259 L N -0.299 120.973 121.223 0.081 0.000 2.042 259 L HA -0.101 4.235 4.340 -0.007 0.000 0.210 259 L C 2.713 179.614 176.870 0.052 0.000 1.076 259 L CA 2.188 57.088 54.840 0.100 0.000 0.749 259 L CB -0.576 41.532 42.059 0.082 0.000 0.893 259 L HN 0.366 nan 8.230 nan 0.000 0.432 260 A N -1.652 121.182 122.820 0.024 0.000 1.902 260 A HA -0.199 4.117 4.320 -0.007 0.000 0.217 260 A C 2.262 179.846 177.584 -0.000 0.000 1.181 260 A CA 2.292 54.325 52.037 -0.008 0.000 0.623 260 A CB -1.177 17.817 19.000 -0.011 0.000 0.818 260 A HN 0.512 nan 8.150 nan 0.000 0.443 261 T N 0.600 115.169 114.554 0.024 0.000 2.737 261 T HA -0.079 4.267 4.350 -0.007 0.000 0.265 261 T C 1.847 176.582 174.700 0.058 0.000 1.038 261 T CA 1.458 63.576 62.100 0.029 0.000 1.144 261 T CB -0.431 68.455 68.868 0.031 0.000 0.866 261 T HN 0.362 nan 8.240 nan 0.000 0.434 262 L N 0.696 121.982 121.223 0.106 0.000 1.989 262 L HA -0.124 4.212 4.340 -0.007 0.000 0.211 262 L C 2.724 179.735 176.870 0.236 0.000 1.071 262 L CA 1.081 56.035 54.840 0.191 0.000 0.749 262 L CB -0.954 41.282 42.059 0.294 0.000 0.890 262 L HN 0.123 nan 8.230 nan 0.000 0.431 263 V N -0.435 119.563 119.914 0.140 0.000 2.231 263 V HA -0.299 3.817 4.120 -0.007 0.000 0.248 263 V C 2.450 178.536 176.094 -0.014 0.000 1.054 263 V CA 1.943 64.228 62.300 -0.024 0.000 1.015 263 V CB -0.402 31.292 31.823 -0.215 0.000 0.638 263 V HN 0.210 nan 8.190 nan 0.000 0.444 264 V N 0.289 120.178 119.914 -0.041 0.000 2.392 264 V HA -0.302 3.813 4.120 -0.007 0.000 0.249 264 V C 2.142 178.231 176.094 -0.008 0.000 1.059 264 V CA 2.410 64.678 62.300 -0.054 0.000 1.051 264 V CB -0.937 30.853 31.823 -0.055 0.000 0.658 264 V HN 0.616 nan 8.190 nan 0.000 0.455 265 N N -0.592 118.125 118.700 0.029 0.000 2.171 265 N HA -0.168 4.568 4.740 -0.007 0.000 0.184 265 N C 1.998 177.542 175.510 0.056 0.000 1.021 265 N CA 1.720 54.794 53.050 0.039 0.000 0.854 265 N CB -0.109 38.406 38.487 0.046 0.000 0.994 265 N HN 0.464 nan 8.380 nan 0.000 0.426 266 T N 0.740 115.355 114.554 0.101 0.000 2.904 266 T HA -0.010 4.336 4.350 -0.007 0.000 0.267 266 T C 1.866 176.621 174.700 0.091 0.000 1.059 266 T CA 0.609 62.779 62.100 0.118 0.000 1.137 266 T CB 0.006 69.000 68.868 0.211 0.000 0.879 266 T HN 0.112 nan 8.240 nan 0.000 0.467 267 M N 0.494 120.135 119.600 0.067 0.000 2.229 267 M HA 0.002 4.477 4.480 -0.007 0.000 0.264 267 M C -0.113 176.195 176.300 0.014 0.000 1.063 267 M CA 1.259 56.577 55.300 0.031 0.000 1.114 267 M CB 0.153 32.732 32.600 -0.035 0.000 1.387 267 M HN 0.212 nan 8.290 nan 0.000 0.420 268 R N -1.325 119.180 120.500 0.009 0.000 2.531 268 R HA 0.579 4.914 4.340 -0.007 0.000 0.293 268 R C 0.010 176.315 176.300 0.009 0.000 1.124 268 R CA -0.125 55.977 56.100 0.003 0.000 0.945 268 R CB 0.353 30.646 30.300 -0.013 0.000 1.195 268 R HN 0.189 nan 8.270 nan 0.000 0.433 269 G N 2.874 111.682 108.800 0.013 0.000 5.259 269 G HA2 -0.325 3.631 3.960 -0.007 0.000 0.288 269 G HA3 -0.325 3.631 3.960 -0.007 0.000 0.288 269 G C 0.744 175.655 174.900 0.018 0.000 1.534 269 G CA 0.160 45.267 45.100 0.012 0.000 1.031 269 G HN 0.382 nan 8.290 nan 0.000 0.724 270 I N 1.897 122.479 120.570 0.019 0.000 2.060 270 I HA 0.131 4.296 4.170 -0.007 0.000 0.233 270 I C 1.688 177.819 176.117 0.023 0.000 1.054 270 I CA 2.540 63.852 61.300 0.019 0.000 1.318 270 I CB -1.800 36.211 38.000 0.018 0.000 1.054 270 I HN 0.835 nan 8.210 nan 0.000 0.395 271 V N -1.443 118.490 119.914 0.031 0.000 2.925 271 V HA 0.467 4.583 4.120 -0.007 0.000 0.311 271 V C -0.338 175.779 176.094 0.039 0.000 1.104 271 V CA -1.316 61.004 62.300 0.032 0.000 0.954 271 V CB 2.244 34.083 31.823 0.027 0.000 1.022 271 V HN 0.198 nan 8.190 nan 0.000 0.427 272 K N 2.155 122.575 120.400 0.034 0.000 2.263 272 K HA 0.702 5.017 4.320 -0.007 0.000 0.282 272 K C -1.113 175.485 176.600 -0.003 0.000 1.089 272 K CA -0.251 56.053 56.287 0.028 0.000 0.907 272 K CB 0.962 33.477 32.500 0.025 0.000 1.148 272 K HN 0.725 nan 8.250 nan 0.000 0.470 273 V N 1.831 121.724 119.914 -0.034 0.000 2.914 273 V HA 0.824 4.940 4.120 -0.007 0.000 0.314 273 V C -0.809 174.999 176.094 -0.476 0.000 1.084 273 V CA -1.167 61.045 62.300 -0.148 0.000 0.963 273 V CB 1.804 33.578 31.823 -0.081 0.000 1.025 273 V HN 0.802 nan 8.190 nan 0.000 0.432 274 A N 1.896 124.360 122.820 -0.593 0.000 2.455 274 A HA 0.977 5.293 4.320 -0.007 0.000 0.300 274 A C -0.639 176.596 177.584 -0.581 0.000 1.040 274 A CA -0.173 51.230 52.037 -1.057 0.000 0.697 274 A CB 1.806 20.495 19.000 -0.519 0.000 1.265 274 A HN 1.737 nan 8.150 nan 0.000 0.407 275 A N 1.259 123.776 122.820 -0.506 0.000 2.371 275 A HA 0.832 5.147 4.320 -0.007 0.000 0.311 275 A C -0.312 177.362 177.584 0.151 0.000 1.068 275 A CA -0.150 51.872 52.037 -0.026 0.000 0.744 275 A CB 1.194 20.256 19.000 0.102 0.000 1.239 275 A HN 2.246 nan 8.150 nan 0.000 0.435 276 V N -0.433 119.570 119.914 0.148 0.000 2.962 276 V HA 0.633 4.749 4.120 -0.007 0.000 0.313 276 V C -0.354 175.849 176.094 0.182 0.000 1.099 276 V CA -1.274 61.146 62.300 0.200 0.000 0.971 276 V CB 1.475 33.445 31.823 0.245 0.000 1.028 276 V HN 0.842 nan 8.190 nan 0.000 0.430 277 K N 2.030 122.539 120.400 0.180 0.000 2.355 277 K HA 0.598 4.914 4.320 -0.007 0.000 0.270 277 K C 0.535 177.203 176.600 0.113 0.000 1.003 277 K CA 0.407 56.774 56.287 0.134 0.000 0.957 277 K CB 1.058 33.631 32.500 0.122 0.000 0.939 277 K HN 1.112 nan 8.250 nan 0.000 0.482 278 A N 4.445 127.269 122.820 0.006 0.000 2.425 278 A HA 0.212 4.528 4.320 -0.007 0.000 0.242 278 A C -2.096 175.406 177.584 -0.137 0.000 1.077 278 A CA -1.004 50.943 52.037 -0.150 0.000 0.781 278 A CB -0.333 18.598 19.000 -0.116 0.000 1.020 278 A HN 0.477 nan 8.150 nan 0.000 0.494 279 P HA 0.435 nan 4.420 nan 0.000 0.278 279 P C 0.683 177.965 177.300 -0.029 0.000 1.238 279 P CA 1.331 64.363 63.100 -0.114 0.000 0.794 279 P CB 0.826 32.395 31.700 -0.218 0.000 0.955 280 G N 1.938 110.782 108.800 0.073 0.000 2.598 280 G HA2 -0.081 3.875 3.960 -0.007 0.000 0.244 280 G HA3 -0.081 3.875 3.960 -0.007 0.000 0.244 280 G C -0.784 174.245 174.900 0.216 0.000 1.302 280 G CA 0.158 45.326 45.100 0.113 0.000 0.903 280 G HN 0.748 nan 8.290 nan 0.000 0.575 281 F N -2.773 117.184 119.950 0.012 0.000 2.711 281 F HA 0.770 5.293 4.527 -0.007 0.000 0.313 281 F C 1.067 176.874 175.800 0.012 0.000 1.141 281 F CA 0.272 58.279 58.000 0.011 0.000 0.941 281 F CB 0.865 39.877 39.000 0.019 0.000 1.349 281 F HN 2.440 nan 8.300 nan 0.000 0.464 282 G N 1.424 110.316 108.800 0.154 0.000 2.611 282 G HA2 -0.344 3.612 3.960 -0.007 0.000 0.301 282 G HA3 -0.344 3.612 3.960 -0.007 0.000 0.301 282 G C 0.335 175.206 174.900 -0.050 0.000 1.233 282 G CA 0.881 46.008 45.100 0.046 0.000 0.993 282 G HN 0.879 nan 8.290 nan 0.000 0.553 283 D N 0.458 120.806 120.400 -0.086 0.000 2.097 283 D HA -0.033 4.603 4.640 -0.007 0.000 0.197 283 D C 2.576 178.815 176.300 -0.101 0.000 0.984 283 D CA 1.373 55.329 54.000 -0.074 0.000 0.826 283 D CB -0.309 40.455 40.800 -0.061 0.000 0.973 283 D HN 0.512 nan 8.370 nan 0.000 0.460 284 R N 0.369 120.772 120.500 -0.161 0.000 2.159 284 R HA -0.048 4.288 4.340 -0.007 0.000 0.237 284 R C 2.324 178.547 176.300 -0.127 0.000 1.131 284 R CA 0.697 56.703 56.100 -0.156 0.000 0.982 284 R CB -0.053 30.119 30.300 -0.213 0.000 0.868 284 R HN 0.122 nan 8.270 nan 0.000 0.453 285 R N 0.957 121.387 120.500 -0.116 0.000 2.073 285 R HA -0.100 4.236 4.340 -0.007 0.000 0.229 285 R C 1.507 177.767 176.300 -0.068 0.000 1.120 285 R CA 1.176 57.230 56.100 -0.075 0.000 0.967 285 R CB 0.163 30.449 30.300 -0.023 0.000 0.862 285 R HN -0.006 nan 8.270 nan 0.000 0.436 286 K N 0.471 120.838 120.400 -0.055 0.000 2.057 286 K HA -0.075 4.241 4.320 -0.007 0.000 0.207 286 K C 2.016 178.585 176.600 -0.052 0.000 1.049 286 K CA 1.436 57.697 56.287 -0.044 0.000 0.931 286 K CB -0.510 31.971 32.500 -0.032 0.000 0.714 286 K HN 0.225 nan 8.250 nan 0.000 0.440 287 A N 1.457 124.241 122.820 -0.061 0.000 1.873 287 A HA -0.089 4.227 4.320 -0.007 0.000 0.215 287 A C 2.306 179.850 177.584 -0.066 0.000 1.186 287 A CA 1.606 53.607 52.037 -0.059 0.000 0.616 287 A CB -0.459 18.502 19.000 -0.064 0.000 0.823 287 A HN 0.215 nan 8.150 nan 0.000 0.442 288 M N -0.723 118.826 119.600 -0.084 0.000 2.374 288 M HA -0.002 4.473 4.480 -0.007 0.000 0.264 288 M C 1.978 178.211 176.300 -0.112 0.000 1.067 288 M CA 0.833 56.074 55.300 -0.100 0.000 1.103 288 M CB -0.346 32.178 32.600 -0.126 0.000 1.402 288 M HN 0.361 nan 8.290 nan 0.000 0.444 289 L N -0.206 120.955 121.223 -0.102 0.000 2.056 289 L HA -0.227 4.108 4.340 -0.007 0.000 0.207 289 L C 2.647 179.482 176.870 -0.059 0.000 1.078 289 L CA 1.170 55.957 54.840 -0.090 0.000 0.749 289 L CB -0.367 41.650 42.059 -0.070 0.000 0.901 289 L HN 0.273 nan 8.230 nan 0.000 0.433 290 Q N 0.002 119.773 119.800 -0.048 0.000 2.224 290 Q HA -0.194 4.141 4.340 -0.007 0.000 0.203 290 Q C 1.594 177.576 176.000 -0.030 0.000 0.970 290 Q CA 1.524 57.307 55.803 -0.033 0.000 0.865 290 Q CB -0.101 28.620 28.738 -0.029 0.000 0.922 290 Q HN 0.385 nan 8.270 nan 0.000 0.445 291 D N -0.336 120.040 120.400 -0.040 0.000 2.097 291 D HA -0.135 4.500 4.640 -0.007 0.000 0.195 291 D C 1.748 178.034 176.300 -0.023 0.000 0.989 291 D CA 1.384 55.365 54.000 -0.032 0.000 0.827 291 D CB -0.149 40.628 40.800 -0.039 0.000 0.966 291 D HN 0.369 nan 8.370 nan 0.000 0.456 292 I N 0.926 121.475 120.570 -0.034 0.000 2.315 292 I HA -0.198 3.968 4.170 -0.007 0.000 0.248 292 I C 2.451 178.566 176.117 -0.004 0.000 1.117 292 I CA 0.819 62.109 61.300 -0.017 0.000 1.404 292 I CB -0.249 37.726 38.000 -0.041 0.000 1.071 292 I HN -0.088 nan 8.210 nan 0.000 0.419 293 A N 0.747 123.560 122.820 -0.011 0.000 1.883 293 A HA -0.234 4.081 4.320 -0.007 0.000 0.217 293 A C 2.418 180.004 177.584 0.004 0.000 1.186 293 A CA 2.693 54.730 52.037 -0.001 0.000 0.624 293 A CB -1.185 17.811 19.000 -0.006 0.000 0.822 293 A HN 0.395 nan 8.150 nan 0.000 0.444 294 T N -0.033 114.520 114.554 -0.002 0.000 2.737 294 T HA -0.103 4.243 4.350 -0.007 0.000 0.265 294 T C 1.885 176.587 174.700 0.003 0.000 1.038 294 T CA 1.327 63.427 62.100 -0.000 0.000 1.144 294 T CB -0.421 68.444 68.868 -0.005 0.000 0.866 294 T HN 0.361 nan 8.240 nan 0.000 0.434 295 L N 1.269 122.494 121.223 0.004 0.000 2.042 295 L HA -0.152 4.184 4.340 -0.007 0.000 0.210 295 L C 2.513 179.389 176.870 0.010 0.000 1.076 295 L CA 1.814 56.659 54.840 0.008 0.000 0.749 295 L CB -0.408 41.660 42.059 0.014 0.000 0.893 295 L HN 0.447 nan 8.230 nan 0.000 0.432 296 T N -4.468 110.094 114.554 0.014 0.000 3.069 296 T HA 0.270 4.616 4.350 -0.007 0.000 0.252 296 T C 1.243 175.954 174.700 0.018 0.000 1.053 296 T CA 0.267 62.376 62.100 0.016 0.000 0.964 296 T CB 0.377 69.260 68.868 0.026 0.000 1.005 296 T HN 0.523 nan 8.240 nan 0.000 0.532 297 G N 0.494 109.305 108.800 0.017 0.000 2.198 297 G HA2 0.035 3.991 3.960 -0.007 0.000 0.257 297 G HA3 0.035 3.991 3.960 -0.007 0.000 0.257 297 G C 0.305 175.224 174.900 0.032 0.000 1.042 297 G CA -0.161 44.951 45.100 0.020 0.000 0.791 297 G HN 1.060 nan 8.290 nan 0.000 0.502 298 G N -1.608 107.211 108.800 0.033 0.000 2.644 298 G HA2 0.802 4.758 3.960 -0.007 0.000 0.307 298 G HA3 0.802 4.758 3.960 -0.007 0.000 0.307 298 G C -0.309 174.605 174.900 0.023 0.000 1.250 298 G CA 0.200 45.325 45.100 0.040 0.000 0.996 298 G HN 0.647 nan 8.290 nan 0.000 0.489 299 T N 0.074 114.640 114.554 0.020 0.000 2.859 299 T HA 0.451 4.797 4.350 -0.007 0.000 0.281 299 T C 0.094 174.798 174.700 0.006 0.000 1.005 299 T CA -0.376 61.730 62.100 0.009 0.000 1.025 299 T CB 1.846 70.718 68.868 0.007 0.000 0.977 299 T HN 0.329 nan 8.240 nan 0.000 0.458 300 V N 3.698 123.612 119.914 -0.001 0.000 2.508 300 V HA 0.180 4.296 4.120 -0.007 0.000 0.281 300 V C 0.182 176.274 176.094 -0.003 0.000 1.041 300 V CA -0.426 61.871 62.300 -0.005 0.000 1.016 300 V CB 0.050 31.866 31.823 -0.011 0.000 0.984 300 V HN 0.708 nan 8.190 nan 0.000 0.478 301 I N 5.455 126.023 120.570 -0.002 0.000 2.291 301 I HA 0.226 4.392 4.170 -0.007 0.000 0.292 301 I C 0.542 176.657 176.117 -0.002 0.000 1.064 301 I CA 0.737 62.036 61.300 -0.002 0.000 1.269 301 I CB 1.058 39.057 38.000 -0.003 0.000 1.418 301 I HN 0.728 nan 8.210 nan 0.000 0.485 302 S N 4.068 119.766 115.700 -0.003 0.000 2.498 302 S HA 0.399 4.865 4.470 -0.007 0.000 0.317 302 S C 0.777 175.377 174.600 -0.000 0.000 1.090 302 S CA -0.803 57.396 58.200 -0.002 0.000 1.089 302 S CB 1.522 64.719 63.200 -0.004 0.000 0.997 302 S HN 0.623 nan 8.310 nan 0.000 0.470 303 E N 2.458 122.659 120.200 0.002 0.000 2.086 303 E HA -0.255 4.091 4.350 -0.007 0.000 0.200 303 E C 1.477 178.079 176.600 0.003 0.000 1.012 303 E CA 2.049 58.451 56.400 0.003 0.000 0.812 303 E CB -0.105 29.599 29.700 0.006 0.000 0.743 303 E HN 0.877 nan 8.360 nan 0.000 0.453 304 E N 0.105 120.307 120.200 0.003 0.000 2.097 304 E HA -0.211 4.135 4.350 -0.007 0.000 0.196 304 E C 2.001 178.601 176.600 0.001 0.000 1.000 304 E CA 1.315 57.716 56.400 0.003 0.000 0.804 304 E CB -0.222 29.480 29.700 0.002 0.000 0.740 304 E HN 0.393 nan 8.360 nan 0.000 0.454 305 I N -0.476 120.094 120.570 -0.000 0.000 3.564 305 I HA 0.100 4.266 4.170 -0.007 0.000 0.294 305 I C 1.179 177.296 176.117 -0.000 0.000 1.289 305 I CA 0.428 61.727 61.300 -0.001 0.000 1.325 305 I CB -0.005 37.994 38.000 -0.002 0.000 1.039 305 I HN 0.204 nan 8.210 nan 0.000 0.474 306 G N 1.424 110.224 108.800 0.000 0.000 2.141 306 G HA2 -0.235 3.720 3.960 -0.007 0.000 0.195 306 G HA3 -0.235 3.720 3.960 -0.007 0.000 0.195 306 G C 0.076 174.976 174.900 -0.001 0.000 1.012 306 G CA -0.481 44.619 45.100 0.000 0.000 0.696 306 G HN 0.240 nan 8.290 nan 0.000 0.508 307 M N 0.409 120.008 119.600 -0.001 0.000 2.249 307 M HA 0.521 4.996 4.480 -0.007 0.000 0.351 307 M C 0.326 176.626 176.300 -0.001 0.000 1.180 307 M CA 0.197 55.496 55.300 -0.002 0.000 1.127 307 M CB 0.887 33.486 32.600 -0.002 0.000 1.546 307 M HN 0.257 nan 8.290 nan 0.000 0.461 308 E N 2.160 122.359 120.200 -0.003 0.000 2.238 308 E HA 0.269 4.614 4.350 -0.007 0.000 0.267 308 E C 0.057 176.654 176.600 -0.005 0.000 0.887 308 E CA -0.459 55.940 56.400 -0.002 0.000 0.769 308 E CB 2.028 31.727 29.700 -0.003 0.000 1.187 308 E HN 0.673 nan 8.360 nan 0.000 0.416 309 L N 1.914 123.135 121.223 -0.004 0.000 2.217 309 L HA -0.138 4.198 4.340 -0.007 0.000 0.211 309 L C 1.456 178.320 176.870 -0.011 0.000 1.107 309 L CA 1.122 55.958 54.840 -0.007 0.000 0.783 309 L CB -0.114 41.943 42.059 -0.003 0.000 0.919 309 L HN 0.565 nan 8.230 nan 0.000 0.442 310 E N 0.135 120.330 120.200 -0.008 0.000 2.265 310 E HA -0.182 4.164 4.350 -0.007 0.000 0.196 310 E C 1.707 178.299 176.600 -0.014 0.000 0.996 310 E CA 0.885 57.279 56.400 -0.010 0.000 0.832 310 E CB 0.003 29.699 29.700 -0.007 0.000 0.756 310 E HN 0.352 nan 8.360 nan 0.000 0.491 311 K N 0.057 120.450 120.400 -0.013 0.000 2.367 311 K HA 0.286 4.602 4.320 -0.007 0.000 0.194 311 K C 0.421 177.009 176.600 -0.019 0.000 1.027 311 K CA 0.046 56.325 56.287 -0.014 0.000 1.075 311 K CB 0.714 33.207 32.500 -0.010 0.000 0.845 311 K HN 0.039 nan 8.250 nan 0.000 0.529 312 A N 1.872 124.679 122.820 -0.022 0.000 2.386 312 A HA 0.255 4.570 4.320 -0.007 0.000 0.248 312 A C 0.445 178.003 177.584 -0.043 0.000 1.082 312 A CA 0.051 52.071 52.037 -0.028 0.000 0.789 312 A CB 0.204 19.188 19.000 -0.026 0.000 1.025 312 A HN 0.251 nan 8.150 nan 0.000 0.490 313 T N -0.821 113.704 114.554 -0.048 0.000 2.864 313 T HA 0.520 4.866 4.350 -0.007 0.000 0.289 313 T C 0.945 175.588 174.700 -0.096 0.000 1.082 313 T CA -0.712 61.347 62.100 -0.069 0.000 1.009 313 T CB 0.637 69.476 68.868 -0.048 0.000 1.234 313 T HN 0.310 nan 8.240 nan 0.000 0.526 314 L N 0.121 121.259 121.223 -0.141 0.000 2.127 314 L HA -0.118 4.218 4.340 -0.007 0.000 0.211 314 L C 2.592 179.433 176.870 -0.048 0.000 1.089 314 L CA 1.516 56.226 54.840 -0.217 0.000 0.757 314 L CB -0.651 41.254 42.059 -0.257 0.000 0.899 314 L HN 0.734 nan 8.230 nan 0.000 0.434 315 E N -0.114 120.081 120.200 -0.008 0.000 2.153 315 E HA -0.198 4.147 4.350 -0.007 0.000 0.194 315 E C 1.722 178.343 176.600 0.035 0.000 0.988 315 E CA 1.099 57.518 56.400 0.032 0.000 0.811 315 E CB -0.132 29.579 29.700 0.018 0.000 0.746 315 E HN 0.407 nan 8.360 nan 0.000 0.466 316 D N -0.198 120.208 120.400 0.010 0.000 2.269 316 D HA -0.061 4.575 4.640 -0.007 0.000 0.208 316 D C -0.031 176.289 176.300 0.033 0.000 0.963 316 D CA 0.446 54.453 54.000 0.013 0.000 0.864 316 D CB 0.027 40.824 40.800 -0.005 0.000 0.936 316 D HN 0.085 nan 8.370 nan 0.000 0.505 317 L N 0.850 122.103 121.223 0.050 0.000 2.380 317 L HA 0.318 4.653 4.340 -0.007 0.000 0.273 317 L C 1.427 178.407 176.870 0.183 0.000 1.138 317 L CA -0.231 54.680 54.840 0.118 0.000 0.832 317 L CB 0.783 42.916 42.059 0.124 0.000 1.124 317 L HN -0.161 nan 8.230 nan 0.000 0.454 318 G N 2.346 111.232 108.800 0.142 0.000 2.616 318 G HA2 0.482 4.438 3.960 -0.007 0.000 0.268 318 G HA3 0.482 4.438 3.960 -0.007 0.000 0.268 318 G C -0.683 174.274 174.900 0.095 0.000 1.213 318 G CA -0.345 44.816 45.100 0.101 0.000 0.926 318 G HN 0.573 nan 8.290 nan 0.000 0.523 319 Q N -1.491 118.316 119.800 0.011 0.000 2.377 319 Q HA 0.594 4.930 4.340 -0.007 0.000 0.279 319 Q C -0.923 175.039 176.000 -0.063 0.000 1.049 319 Q CA -0.782 54.969 55.803 -0.086 0.000 0.825 319 Q CB 2.591 31.234 28.738 -0.158 0.000 1.401 319 Q HN 0.861 nan 8.270 nan 0.000 0.404 320 A N 0.915 123.685 122.820 -0.084 0.000 2.606 320 A HA 0.414 4.730 4.320 -0.007 0.000 0.293 320 A C -0.251 177.293 177.584 -0.066 0.000 1.082 320 A CA -0.593 51.413 52.037 -0.053 0.000 0.685 320 A CB 1.730 20.717 19.000 -0.023 0.000 1.284 320 A HN 0.763 nan 8.150 nan 0.000 0.408 321 K N -0.313 120.058 120.400 -0.048 0.000 2.025 321 K HA 0.024 4.340 4.320 -0.007 0.000 0.207 321 K C 0.435 177.011 176.600 -0.041 0.000 1.049 321 K CA 1.348 57.608 56.287 -0.046 0.000 0.933 321 K CB 0.010 32.490 32.500 -0.033 0.000 0.714 321 K HN 0.626 nan 8.250 nan 0.000 0.438 322 R N -0.547 119.935 120.500 -0.029 0.000 2.707 322 R HA 0.300 4.636 4.340 -0.007 0.000 0.272 322 R C -1.693 174.598 176.300 -0.016 0.000 1.011 322 R CA -0.817 55.270 56.100 -0.023 0.000 0.893 322 R CB 2.552 32.842 30.300 -0.018 0.000 1.233 322 R HN 0.017 nan 8.270 nan 0.000 0.464 323 V N -0.875 119.031 119.914 -0.012 0.000 2.638 323 V HA 0.734 4.850 4.120 -0.007 0.000 0.306 323 V C -0.742 175.347 176.094 -0.009 0.000 1.052 323 V CA -0.781 61.513 62.300 -0.009 0.000 0.885 323 V CB 1.919 33.743 31.823 0.001 0.000 0.999 323 V HN 0.396 nan 8.190 nan 0.000 0.424 324 V N 5.783 125.686 119.914 -0.017 0.000 2.459 324 V HA 0.613 4.728 4.120 -0.007 0.000 0.295 324 V C -0.258 175.823 176.094 -0.022 0.000 1.029 324 V CA -0.368 61.927 62.300 -0.010 0.000 0.874 324 V CB 1.706 33.523 31.823 -0.011 0.000 0.985 324 V HN 0.856 nan 8.190 nan 0.000 0.438 325 I N 4.464 125.045 120.570 0.020 0.000 2.466 325 I HA 0.468 4.633 4.170 -0.007 0.000 0.289 325 I C -0.141 176.043 176.117 0.110 0.000 1.026 325 I CA -0.440 60.881 61.300 0.036 0.000 1.078 325 I CB 1.948 40.004 38.000 0.094 0.000 1.249 325 I HN 0.528 nan 8.210 nan 0.000 0.429 326 N N 4.162 122.878 118.700 0.027 0.000 2.566 326 N HA 0.259 4.994 4.740 -0.007 0.000 0.299 326 N C 0.995 176.400 175.510 -0.176 0.000 1.277 326 N CA -0.573 52.493 53.050 0.026 0.000 0.965 326 N CB 0.744 39.213 38.487 -0.030 0.000 1.142 326 N HN 0.504 nan 8.380 nan 0.000 0.596 327 K N 0.088 120.332 120.400 -0.260 0.000 2.063 327 K HA -0.119 4.196 4.320 -0.007 0.000 0.208 327 K C -0.283 176.070 176.600 -0.411 0.000 1.048 327 K CA 1.642 57.586 56.287 -0.572 0.000 0.928 327 K CB 0.125 32.485 32.500 -0.234 0.000 0.713 327 K HN 0.452 nan 8.250 nan 0.000 0.442 328 D N -0.903 119.366 120.400 -0.218 0.000 2.498 328 D HA 0.070 4.705 4.640 -0.007 0.000 0.223 328 D C -0.181 176.042 176.300 -0.129 0.000 1.125 328 D CA 0.186 54.102 54.000 -0.140 0.000 0.835 328 D CB 1.263 42.015 40.800 -0.080 0.000 1.086 328 D HN 0.042 nan 8.370 nan 0.000 0.510 329 T N 0.291 114.749 114.554 -0.159 0.000 2.893 329 T HA 0.474 4.820 4.350 -0.007 0.000 0.293 329 T C -0.467 174.054 174.700 -0.300 0.000 1.027 329 T CA -0.390 61.581 62.100 -0.215 0.000 0.988 329 T CB 2.719 71.499 68.868 -0.146 0.000 1.043 329 T HN -0.288 nan 8.240 nan 0.000 0.461 330 T N 2.608 116.812 114.554 -0.582 0.000 2.812 330 T HA 0.601 4.947 4.350 -0.007 0.000 0.282 330 T C -0.526 173.875 174.700 -0.498 0.000 0.990 330 T CA -0.605 61.141 62.100 -0.590 0.000 0.960 330 T CB 1.327 69.673 68.868 -0.869 0.000 0.948 330 T HN 0.556 nan 8.240 nan 0.000 0.438 331 T N 3.734 118.155 114.554 -0.221 0.000 2.809 331 T HA 0.536 4.881 4.350 -0.007 0.000 0.284 331 T C -0.046 174.630 174.700 -0.040 0.000 0.992 331 T CA -0.511 61.521 62.100 -0.113 0.000 0.957 331 T CB 0.582 69.402 68.868 -0.080 0.000 0.942 331 T HN 0.447 nan 8.240 nan 0.000 0.439 332 I N 4.368 124.944 120.570 0.010 0.000 2.307 332 I HA 0.412 4.578 4.170 -0.007 0.000 0.289 332 I C -0.365 175.761 176.117 0.015 0.000 1.021 332 I CA -0.627 60.693 61.300 0.032 0.000 1.224 332 I CB 0.795 38.844 38.000 0.080 0.000 1.376 332 I HN 0.474 nan 8.210 nan 0.000 0.470 333 I N 5.780 126.351 120.570 0.001 0.000 2.354 333 I HA 0.263 4.428 4.170 -0.007 0.000 0.292 333 I C -0.092 176.019 176.117 -0.010 0.000 0.989 333 I CA -0.427 60.869 61.300 -0.006 0.000 1.188 333 I CB 1.174 39.167 38.000 -0.012 0.000 1.342 333 I HN 0.545 nan 8.210 nan 0.000 0.457 334 D N 5.005 125.400 120.400 -0.009 0.000 2.828 334 D HA -0.120 4.515 4.640 -0.007 0.000 0.241 334 D C 0.352 176.643 176.300 -0.014 0.000 1.142 334 D CA 0.801 54.793 54.000 -0.013 0.000 0.755 334 D CB -0.364 40.425 40.800 -0.018 0.000 1.014 334 D HN 0.863 nan 8.370 nan 0.000 0.420 335 G N 0.285 109.081 108.800 -0.006 0.000 2.305 335 G HA2 0.245 4.200 3.960 -0.007 0.000 0.243 335 G HA3 0.245 4.200 3.960 -0.007 0.000 0.243 335 G C 1.488 176.382 174.900 -0.010 0.000 1.288 335 G CA -0.175 44.922 45.100 -0.004 0.000 0.901 335 G HN 0.291 nan 8.290 nan 0.000 0.516 336 V N 3.232 123.136 119.914 -0.015 0.000 2.809 336 V HA 0.013 4.129 4.120 -0.007 0.000 0.256 336 V C 2.247 178.337 176.094 -0.007 0.000 1.080 336 V CA 1.067 63.357 62.300 -0.018 0.000 1.102 336 V CB -1.003 30.802 31.823 -0.030 0.000 0.705 336 V HN 0.856 nan 8.190 nan 0.000 0.475 337 G N 1.109 109.909 108.800 -0.001 0.000 2.224 337 G HA2 0.024 3.980 3.960 -0.007 0.000 0.239 337 G HA3 0.024 3.980 3.960 -0.007 0.000 0.239 337 G C 0.054 174.954 174.900 0.000 0.000 1.240 337 G CA -0.163 44.939 45.100 0.002 0.000 0.896 337 G HN 0.270 nan 8.290 nan 0.000 0.496 338 E N 1.014 121.214 120.200 0.001 0.000 2.415 338 E HA -0.032 4.314 4.350 -0.007 0.000 0.262 338 E C 1.271 177.870 176.600 -0.001 0.000 1.038 338 E CA -0.126 56.274 56.400 -0.000 0.000 0.921 338 E CB 1.125 30.826 29.700 0.001 0.000 0.950 338 E HN 0.787 nan 8.360 nan 0.000 0.438 339 E N 2.103 122.301 120.200 -0.002 0.000 2.077 339 E HA -0.222 4.124 4.350 -0.007 0.000 0.193 339 E C 1.695 178.293 176.600 -0.003 0.000 0.989 339 E CA 1.158 57.556 56.400 -0.003 0.000 0.800 339 E CB 0.058 29.756 29.700 -0.003 0.000 0.746 339 E HN 0.578 nan 8.360 nan 0.000 0.452 340 A N 1.171 123.990 122.820 -0.002 0.000 1.948 340 A HA -0.215 4.101 4.320 -0.007 0.000 0.220 340 A C 2.322 179.905 177.584 -0.003 0.000 1.177 340 A CA 2.046 54.082 52.037 -0.002 0.000 0.636 340 A CB -0.672 18.327 19.000 -0.002 0.000 0.815 340 A HN 0.406 nan 8.150 nan 0.000 0.449 341 A N -0.134 122.685 122.820 -0.002 0.000 1.872 341 A HA -0.008 4.308 4.320 -0.007 0.000 0.214 341 A C 2.110 179.692 177.584 -0.004 0.000 1.187 341 A CA 1.416 53.452 52.037 -0.002 0.000 0.614 341 A CB -0.568 18.432 19.000 -0.001 0.000 0.826 341 A HN 0.493 nan 8.150 nan 0.000 0.442 342 I N -0.198 120.370 120.570 -0.003 0.000 2.252 342 I HA -0.271 3.895 4.170 -0.007 0.000 0.245 342 I C 2.655 178.768 176.117 -0.006 0.000 1.102 342 I CA 1.074 62.371 61.300 -0.004 0.000 1.385 342 I CB -0.462 37.537 38.000 -0.003 0.000 1.064 342 I HN 0.346 nan 8.210 nan 0.000 0.414 343 Q N 0.845 120.642 119.800 -0.005 0.000 2.061 343 Q HA -0.180 4.155 4.340 -0.007 0.000 0.204 343 Q C 2.402 178.398 176.000 -0.007 0.000 0.984 343 Q CA 2.056 57.856 55.803 -0.006 0.000 0.846 343 Q CB -0.950 27.785 28.738 -0.005 0.000 0.902 343 Q HN 0.623 nan 8.270 nan 0.000 0.421 344 G N 0.697 109.493 108.800 -0.006 0.000 2.443 344 G HA2 -0.267 3.689 3.960 -0.007 0.000 0.219 344 G HA3 -0.267 3.689 3.960 -0.007 0.000 0.219 344 G C 1.622 176.517 174.900 -0.009 0.000 1.131 344 G CA 0.740 45.835 45.100 -0.007 0.000 0.775 344 G HN 0.268 nan 8.290 nan 0.000 0.547 345 R N -0.250 120.245 120.500 -0.009 0.000 2.090 345 R HA 0.065 4.401 4.340 -0.007 0.000 0.228 345 R C 2.551 178.843 176.300 -0.014 0.000 1.110 345 R CA 0.900 56.993 56.100 -0.012 0.000 0.973 345 R CB -0.320 29.973 30.300 -0.012 0.000 0.869 345 R HN 0.193 nan 8.270 nan 0.000 0.440 346 V N 0.865 120.772 119.914 -0.012 0.000 2.295 346 V HA -0.224 3.891 4.120 -0.007 0.000 0.246 346 V C 2.347 178.433 176.094 -0.013 0.000 1.049 346 V CA 1.992 64.285 62.300 -0.013 0.000 1.024 346 V CB -0.719 31.098 31.823 -0.011 0.000 0.648 346 V HN 0.552 nan 8.190 nan 0.000 0.447 347 A N -1.317 121.496 122.820 -0.011 0.000 1.972 347 A HA -0.264 4.051 4.320 -0.007 0.000 0.219 347 A C 2.188 179.764 177.584 -0.012 0.000 1.169 347 A CA 1.771 53.802 52.037 -0.011 0.000 0.635 347 A CB -0.418 18.577 19.000 -0.009 0.000 0.810 347 A HN 0.623 nan 8.150 nan 0.000 0.446 348 Q N -0.610 119.182 119.800 -0.013 0.000 2.016 348 Q HA -0.121 4.215 4.340 -0.007 0.000 0.200 348 Q C 2.058 178.047 176.000 -0.018 0.000 0.978 348 Q CA 1.670 57.465 55.803 -0.014 0.000 0.833 348 Q CB -0.266 28.463 28.738 -0.015 0.000 0.895 348 Q HN 0.769 nan 8.270 nan 0.000 0.427 349 I N 0.047 120.605 120.570 -0.020 0.000 2.252 349 I HA -0.257 3.908 4.170 -0.007 0.000 0.245 349 I C 2.325 178.428 176.117 -0.024 0.000 1.102 349 I CA 1.039 62.324 61.300 -0.025 0.000 1.385 349 I CB -0.220 37.763 38.000 -0.029 0.000 1.064 349 I HN 0.081 nan 8.210 nan 0.000 0.414 350 R N 0.198 120.686 120.500 -0.020 0.000 2.193 350 R HA -0.202 4.133 4.340 -0.007 0.000 0.229 350 R C 2.262 178.553 176.300 -0.016 0.000 1.110 350 R CA 0.996 57.086 56.100 -0.018 0.000 0.988 350 R CB -0.167 30.124 30.300 -0.015 0.000 0.871 350 R HN 0.279 nan 8.270 nan 0.000 0.458 351 Q N 0.801 120.593 119.800 -0.015 0.000 2.123 351 Q HA -0.138 4.198 4.340 -0.007 0.000 0.199 351 Q C 1.620 177.612 176.000 -0.013 0.000 0.966 351 Q CA 1.631 57.426 55.803 -0.012 0.000 0.845 351 Q CB 0.189 28.921 28.738 -0.011 0.000 0.907 351 Q HN 0.318 nan 8.270 nan 0.000 0.439 352 Q N -0.575 119.215 119.800 -0.017 0.000 2.230 352 Q HA -0.008 4.327 4.340 -0.007 0.000 0.202 352 Q C 1.934 177.922 176.000 -0.020 0.000 0.963 352 Q CA 1.107 56.899 55.803 -0.018 0.000 0.866 352 Q CB 0.017 28.741 28.738 -0.023 0.000 0.931 352 Q HN 0.419 nan 8.270 nan 0.000 0.452 353 I N 0.823 121.379 120.570 -0.022 0.000 2.286 353 I HA -0.240 3.926 4.170 -0.007 0.000 0.248 353 I C 1.292 177.400 176.117 -0.016 0.000 1.115 353 I CA 1.265 62.551 61.300 -0.023 0.000 1.392 353 I CB -0.012 37.973 38.000 -0.025 0.000 1.065 353 I HN 0.186 nan 8.210 nan 0.000 0.418 354 E N 0.025 120.217 120.200 -0.013 0.000 2.394 354 E HA 0.022 4.368 4.350 -0.007 0.000 0.191 354 E C 1.013 177.609 176.600 -0.007 0.000 1.044 354 E CA -0.011 56.383 56.400 -0.009 0.000 0.939 354 E CB 0.369 30.064 29.700 -0.008 0.000 1.089 354 E HN 0.472 nan 8.360 nan 0.000 0.456 355 E N 0.174 120.370 120.200 -0.008 0.000 2.367 355 E HA 0.163 4.509 4.350 -0.007 0.000 0.204 355 E C 0.257 176.855 176.600 -0.003 0.000 0.840 355 E CA -0.096 56.300 56.400 -0.005 0.000 1.051 355 E CB 0.727 30.423 29.700 -0.007 0.000 1.051 355 E HN 0.060 nan 8.360 nan 0.000 0.509 356 A N 1.800 124.617 122.820 -0.005 0.000 2.366 356 A HA 0.283 4.599 4.320 -0.007 0.000 0.272 356 A C 0.184 177.770 177.584 0.004 0.000 1.135 356 A CA -0.223 51.815 52.037 0.001 0.000 0.804 356 A CB 0.141 19.140 19.000 -0.003 0.000 1.064 356 A HN 0.098 nan 8.150 nan 0.000 0.499 357 T N -0.104 114.456 114.554 0.011 0.000 3.029 357 T HA 0.597 4.943 4.350 -0.007 0.000 0.346 357 T C -0.385 174.330 174.700 0.024 0.000 1.211 357 T CA -0.204 61.905 62.100 0.014 0.000 1.009 357 T CB 0.187 69.062 68.868 0.011 0.000 1.084 357 T HN 1.208 nan 8.240 nan 0.000 0.536 358 S N 2.045 117.764 115.700 0.031 0.000 2.561 358 S HA 0.179 4.645 4.470 -0.007 0.000 0.292 358 S C 0.225 174.862 174.600 0.060 0.000 1.107 358 S CA -0.634 57.599 58.200 0.055 0.000 0.969 358 S CB 0.994 64.241 63.200 0.079 0.000 1.150 358 S HN 0.569 nan 8.310 nan 0.000 0.451 359 D N 2.449 122.889 120.400 0.065 0.000 2.190 359 D HA -0.132 4.503 4.640 -0.007 0.000 0.200 359 D C 1.227 177.577 176.300 0.083 0.000 0.992 359 D CA 1.629 55.665 54.000 0.060 0.000 0.854 359 D CB -0.001 40.834 40.800 0.059 0.000 0.936 359 D HN 0.745 nan 8.370 nan 0.000 0.462 360 Y N 1.883 122.182 120.300 -0.001 0.000 2.130 360 Y HA -0.141 4.405 4.550 -0.007 0.000 0.287 360 Y C 1.860 177.755 175.900 -0.009 0.000 1.124 360 Y CA 1.440 59.539 58.100 -0.002 0.000 1.118 360 Y CB -0.189 38.271 38.460 0.001 0.000 0.994 360 Y HN -0.206 nan 8.280 nan 0.000 0.497 361 D N 0.162 120.547 120.400 -0.025 0.000 2.221 361 D HA -0.188 4.448 4.640 -0.007 0.000 0.204 361 D C 2.176 178.393 176.300 -0.139 0.000 0.982 361 D CA 1.152 55.081 54.000 -0.119 0.000 0.857 361 D CB -0.268 40.540 40.800 0.014 0.000 0.934 361 D HN 0.388 nan 8.370 nan 0.000 0.475 362 R N 0.706 121.153 120.500 -0.089 0.000 2.066 362 R HA -0.103 4.232 4.340 -0.007 0.000 0.232 362 R C 2.036 178.276 176.300 -0.101 0.000 1.131 362 R CA 1.193 57.250 56.100 -0.071 0.000 0.955 362 R CB 0.131 30.410 30.300 -0.034 0.000 0.851 362 R HN 0.140 nan 8.270 nan 0.000 0.432 363 E N -0.007 120.115 120.200 -0.129 0.000 2.106 363 E HA -0.160 4.186 4.350 -0.007 0.000 0.192 363 E C 1.946 178.440 176.600 -0.176 0.000 0.984 363 E CA 0.878 57.200 56.400 -0.130 0.000 0.806 363 E CB 0.133 29.764 29.700 -0.115 0.000 0.750 363 E HN 0.101 nan 8.360 nan 0.000 0.458 364 K N 0.583 120.806 120.400 -0.295 0.000 2.097 364 K HA -0.089 4.227 4.320 -0.007 0.000 0.206 364 K C 2.143 178.640 176.600 -0.171 0.000 1.049 364 K CA 0.893 57.008 56.287 -0.287 0.000 0.933 364 K CB -0.216 32.014 32.500 -0.449 0.000 0.717 364 K HN 0.210 nan 8.250 nan 0.000 0.442 365 L N 0.671 121.807 121.223 -0.144 0.000 2.131 365 L HA -0.113 4.222 4.340 -0.007 0.000 0.206 365 L C 2.517 179.345 176.870 -0.071 0.000 1.087 365 L CA 0.920 55.704 54.840 -0.094 0.000 0.767 365 L CB -0.279 41.734 42.059 -0.076 0.000 0.917 365 L HN 0.180 nan 8.230 nan 0.000 0.441 366 Q N -0.316 119.441 119.800 -0.071 0.000 2.167 366 Q HA -0.240 4.096 4.340 -0.007 0.000 0.202 366 Q C 2.051 178.024 176.000 -0.045 0.000 0.970 366 Q CA 1.257 57.030 55.803 -0.050 0.000 0.855 366 Q CB 0.013 28.723 28.738 -0.046 0.000 0.911 366 Q HN 0.465 nan 8.270 nan 0.000 0.438 367 E N 0.741 120.907 120.200 -0.056 0.000 2.150 367 E HA -0.162 4.184 4.350 -0.007 0.000 0.193 367 E C 1.898 178.479 176.600 -0.033 0.000 0.985 367 E CA 0.503 56.877 56.400 -0.042 0.000 0.814 367 E CB 0.232 29.901 29.700 -0.051 0.000 0.752 367 E HN 0.242 nan 8.360 nan 0.000 0.466 368 R N 0.201 120.674 120.500 -0.044 0.000 2.081 368 R HA -0.124 4.212 4.340 -0.007 0.000 0.235 368 R C 2.620 178.905 176.300 -0.024 0.000 1.131 368 R CA 1.583 57.662 56.100 -0.036 0.000 0.960 368 R CB -0.525 29.746 30.300 -0.048 0.000 0.856 368 R HN 0.240 nan 8.270 nan 0.000 0.436 369 V N -1.731 118.167 119.914 -0.026 0.000 2.548 369 V HA -0.012 4.104 4.120 -0.007 0.000 0.249 369 V C 2.311 178.397 176.094 -0.013 0.000 1.055 369 V CA 1.605 63.893 62.300 -0.019 0.000 1.065 369 V CB -0.837 30.974 31.823 -0.021 0.000 0.681 369 V HN 0.201 nan 8.190 nan 0.000 0.462 370 A N 0.545 123.357 122.820 -0.014 0.000 1.933 370 A HA -0.142 4.174 4.320 -0.007 0.000 0.218 370 A C 2.335 179.917 177.584 -0.003 0.000 1.175 370 A CA 2.070 54.101 52.037 -0.009 0.000 0.628 370 A CB -0.521 18.473 19.000 -0.011 0.000 0.814 370 A HN 0.603 nan 8.150 nan 0.000 0.444 371 K N -1.046 119.355 120.400 0.001 0.000 1.984 371 K HA -0.088 4.228 4.320 -0.007 0.000 0.209 371 K C 1.953 178.560 176.600 0.012 0.000 1.046 371 K CA 1.427 57.722 56.287 0.013 0.000 0.934 371 K CB -0.363 32.152 32.500 0.025 0.000 0.717 371 K HN 0.354 nan 8.250 nan 0.000 0.438 372 L N 0.576 121.802 121.223 0.005 0.000 2.056 372 L HA -0.070 4.265 4.340 -0.007 0.000 0.207 372 L C 1.827 178.697 176.870 0.001 0.000 1.078 372 L CA 1.824 56.666 54.840 0.003 0.000 0.749 372 L CB -0.422 41.634 42.059 -0.004 0.000 0.901 372 L HN 0.127 nan 8.230 nan 0.000 0.433 373 A N -1.721 121.097 122.820 -0.003 0.000 2.308 373 A HA 0.394 4.710 4.320 -0.007 0.000 0.217 373 A C 1.979 179.561 177.584 -0.003 0.000 1.216 373 A CA 0.474 52.508 52.037 -0.004 0.000 0.864 373 A CB -0.699 18.297 19.000 -0.006 0.000 0.902 373 A HN 0.457 nan 8.150 nan 0.000 0.499 374 G N -0.612 108.187 108.800 -0.002 0.000 2.492 374 G HA2 0.400 4.355 3.960 -0.007 0.000 0.214 374 G HA3 0.400 4.355 3.960 -0.007 0.000 0.214 374 G C 1.106 176.004 174.900 -0.002 0.000 1.147 374 G CA 0.628 45.727 45.100 -0.003 0.000 0.809 374 G HN 1.542 nan 8.290 nan 0.000 0.533 375 G N -1.315 107.486 108.800 0.000 0.000 2.645 375 G HA2 -0.024 3.932 3.960 -0.007 0.000 0.239 375 G HA3 -0.024 3.932 3.960 -0.007 0.000 0.239 375 G C -0.640 174.259 174.900 -0.002 0.000 1.331 375 G CA -0.127 44.973 45.100 -0.000 0.000 0.890 375 G HN 1.073 nan 8.290 nan 0.000 0.572 376 V N 0.290 120.201 119.914 -0.005 0.000 2.668 376 V HA 0.702 4.817 4.120 -0.007 0.000 0.304 376 V C 0.643 176.730 176.094 -0.011 0.000 1.071 376 V CA -0.051 62.244 62.300 -0.009 0.000 0.894 376 V CB 1.427 33.245 31.823 -0.009 0.000 1.008 376 V HN 2.130 nan 8.190 nan 0.000 0.425 377 A N 4.518 127.330 122.820 -0.014 0.000 2.362 377 A HA 0.699 5.015 4.320 -0.007 0.000 0.276 377 A C -0.419 177.156 177.584 -0.015 0.000 1.153 377 A CA -0.239 51.790 52.037 -0.014 0.000 0.813 377 A CB 0.639 19.630 19.000 -0.016 0.000 1.081 377 A HN 0.799 nan 8.150 nan 0.000 0.507 378 V N 5.208 125.114 119.914 -0.013 0.000 2.326 378 V HA 0.229 4.345 4.120 -0.007 0.000 0.281 378 V C -0.151 175.936 176.094 -0.011 0.000 1.015 378 V CA -0.094 62.198 62.300 -0.012 0.000 0.823 378 V CB 0.795 32.611 31.823 -0.011 0.000 1.009 378 V HN 0.742 nan 8.190 nan 0.000 0.436 379 I N 5.019 125.582 120.570 -0.011 0.000 2.322 379 I HA 0.265 4.431 4.170 -0.007 0.000 0.292 379 I C 0.374 176.487 176.117 -0.006 0.000 1.060 379 I CA -0.097 61.198 61.300 -0.008 0.000 1.309 379 I CB 0.615 38.610 38.000 -0.008 0.000 1.415 379 I HN 0.476 nan 8.210 nan 0.000 0.492 380 K N 5.587 125.983 120.400 -0.006 0.000 2.253 380 K HA 0.429 4.745 4.320 -0.007 0.000 0.277 380 K C -0.837 175.761 176.600 -0.004 0.000 1.053 380 K CA -0.486 55.799 56.287 -0.005 0.000 0.892 380 K CB 1.613 34.109 32.500 -0.005 0.000 1.102 380 K HN 0.309 nan 8.250 nan 0.000 0.469 381 V N 3.124 123.037 119.914 -0.002 0.000 2.385 381 V HA 0.364 4.480 4.120 -0.007 0.000 0.269 381 V C 0.672 176.765 176.094 -0.002 0.000 1.043 381 V CA -0.574 61.725 62.300 -0.002 0.000 0.906 381 V CB 1.114 32.937 31.823 0.000 0.000 0.995 381 V HN 0.901 nan 8.190 nan 0.000 0.467 382 G N 3.106 111.905 108.800 -0.002 0.000 2.471 382 G HA2 0.891 4.847 3.960 -0.007 0.000 0.332 382 G HA3 0.891 4.847 3.960 -0.007 0.000 0.332 382 G C -0.581 174.318 174.900 -0.002 0.000 1.176 382 G CA 0.035 45.134 45.100 -0.002 0.000 0.949 382 G HN 1.188 nan 8.290 nan 0.000 0.488 383 A N -1.197 121.622 122.820 -0.002 0.000 2.467 383 A HA 0.777 5.093 4.320 -0.007 0.000 0.301 383 A C 0.797 178.380 177.584 -0.002 0.000 1.126 383 A CA 0.507 52.542 52.037 -0.002 0.000 0.632 383 A CB 0.282 19.280 19.000 -0.002 0.000 1.331 383 A HN 1.845 nan 8.150 nan 0.000 0.482 384 A N -0.685 122.133 122.820 -0.003 0.000 1.898 384 A HA 0.425 4.741 4.320 -0.007 0.000 0.214 384 A C 1.056 178.639 177.584 -0.002 0.000 1.183 384 A CA 2.195 54.231 52.037 -0.002 0.000 0.622 384 A CB -0.515 18.483 19.000 -0.003 0.000 0.824 384 A HN 1.239 nan 8.150 nan 0.000 0.444 385 T N -1.544 113.009 114.554 -0.002 0.000 2.912 385 T HA 0.358 4.704 4.350 -0.007 0.000 0.288 385 T C 0.639 175.338 174.700 -0.002 0.000 1.030 385 T CA -0.348 61.750 62.100 -0.002 0.000 1.020 385 T CB 2.175 71.041 68.868 -0.003 0.000 1.056 385 T HN 0.344 nan 8.240 nan 0.000 0.480 386 E N 0.756 120.955 120.200 -0.002 0.000 2.085 386 E HA -0.169 4.176 4.350 -0.007 0.000 0.194 386 E C 2.153 178.752 176.600 -0.001 0.000 0.994 386 E CA 1.644 58.043 56.400 -0.001 0.000 0.801 386 E CB -0.080 29.620 29.700 -0.000 0.000 0.743 386 E HN 0.584 nan 8.360 nan 0.000 0.453 387 V N -1.021 118.892 119.914 -0.002 0.000 2.407 387 V HA -0.229 3.887 4.120 -0.007 0.000 0.248 387 V C 1.923 178.015 176.094 -0.003 0.000 1.055 387 V CA 2.053 64.351 62.300 -0.003 0.000 1.049 387 V CB -0.751 31.069 31.823 -0.004 0.000 0.662 387 V HN 0.155 nan 8.190 nan 0.000 0.455 388 E N -0.241 119.957 120.200 -0.003 0.000 2.072 388 E HA -0.166 4.180 4.350 -0.007 0.000 0.191 388 E C 2.219 178.817 176.600 -0.002 0.000 0.985 388 E CA 1.561 57.959 56.400 -0.003 0.000 0.801 388 E CB -0.281 29.417 29.700 -0.003 0.000 0.750 388 E HN 0.534 nan 8.360 nan 0.000 0.452 389 M N 1.476 121.075 119.600 -0.002 0.000 2.082 389 M HA -0.232 4.243 4.480 -0.007 0.000 0.258 389 M C 1.801 178.101 176.300 -0.000 0.000 1.071 389 M CA 1.763 57.063 55.300 -0.001 0.000 1.103 389 M CB -0.327 32.273 32.600 -0.001 0.000 1.307 389 M HN -0.083 nan 8.290 nan 0.000 0.409 390 K N -0.082 120.318 120.400 -0.000 0.000 2.063 390 K HA -0.191 4.125 4.320 -0.007 0.000 0.208 390 K C 1.965 178.565 176.600 -0.000 0.000 1.048 390 K CA 1.273 57.561 56.287 0.000 0.000 0.928 390 K CB -0.719 31.781 32.500 -0.000 0.000 0.713 390 K HN 0.477 nan 8.250 nan 0.000 0.442 391 E N 1.556 121.755 120.200 -0.002 0.000 2.051 391 E HA -0.190 4.155 4.350 -0.007 0.000 0.192 391 E C 2.023 178.622 176.600 -0.001 0.000 0.991 391 E CA 1.293 57.691 56.400 -0.003 0.000 0.799 391 E CB 0.069 29.766 29.700 -0.004 0.000 0.748 391 E HN 0.214 nan 8.360 nan 0.000 0.449 392 K N 0.745 121.145 120.400 -0.001 0.000 2.097 392 K HA -0.155 4.161 4.320 -0.007 0.000 0.205 392 K C 2.299 178.901 176.600 0.003 0.000 1.050 392 K CA 1.270 57.558 56.287 0.000 0.000 0.938 392 K CB -0.064 32.436 32.500 -0.001 0.000 0.718 392 K HN -0.078 nan 8.250 nan 0.000 0.442 393 K N 0.301 120.703 120.400 0.004 0.000 2.032 393 K HA -0.160 4.156 4.320 -0.007 0.000 0.209 393 K C 1.914 178.521 176.600 0.011 0.000 1.048 393 K CA 1.442 57.733 56.287 0.007 0.000 0.927 393 K CB -0.190 32.314 32.500 0.006 0.000 0.712 393 K HN 0.183 nan 8.250 nan 0.000 0.441 394 A N 1.209 124.034 122.820 0.009 0.000 1.933 394 A HA -0.131 4.185 4.320 -0.007 0.000 0.218 394 A C 2.084 179.676 177.584 0.013 0.000 1.175 394 A CA 1.338 53.381 52.037 0.010 0.000 0.628 394 A CB -0.426 18.575 19.000 0.003 0.000 0.814 394 A HN 0.325 nan 8.150 nan 0.000 0.444 395 R N -0.777 119.728 120.500 0.009 0.000 2.115 395 R HA -0.035 4.301 4.340 -0.007 0.000 0.230 395 R C 1.992 178.302 176.300 0.017 0.000 1.111 395 R CA 1.232 57.338 56.100 0.010 0.000 0.976 395 R CB -0.319 29.983 30.300 0.004 0.000 0.870 395 R HN 0.426 nan 8.270 nan 0.000 0.445 396 V N 0.883 120.808 119.914 0.017 0.000 2.255 396 V HA -0.219 3.897 4.120 -0.007 0.000 0.243 396 V C 1.923 178.039 176.094 0.037 0.000 1.038 396 V CA 1.744 64.056 62.300 0.019 0.000 1.008 396 V CB -0.411 31.419 31.823 0.011 0.000 0.645 396 V HN 0.311 nan 8.190 nan 0.000 0.449 397 E N 0.009 120.237 120.200 0.048 0.000 2.065 397 E HA -0.329 4.016 4.350 -0.007 0.000 0.201 397 E C 2.006 178.708 176.600 0.170 0.000 1.016 397 E CA 2.007 58.463 56.400 0.094 0.000 0.818 397 E CB -0.249 29.501 29.700 0.084 0.000 0.749 397 E HN 0.612 nan 8.360 nan 0.000 0.453 398 D N -0.519 119.940 120.400 0.099 0.000 2.144 398 D HA -0.097 4.539 4.640 -0.007 0.000 0.199 398 D C 1.736 178.090 176.300 0.091 0.000 0.984 398 D CA 1.299 55.344 54.000 0.076 0.000 0.834 398 D CB -0.014 40.795 40.800 0.015 0.000 0.955 398 D HN 0.196 nan 8.370 nan 0.000 0.465 399 A N 0.275 123.133 122.820 0.064 0.000 1.968 399 A HA -0.032 4.284 4.320 -0.007 0.000 0.217 399 A C 2.116 179.730 177.584 0.051 0.000 1.169 399 A CA 0.490 52.555 52.037 0.047 0.000 0.638 399 A CB -0.578 18.437 19.000 0.025 0.000 0.812 399 A HN 0.359 nan 8.150 nan 0.000 0.446 400 L N -0.408 120.845 121.223 0.051 0.000 2.017 400 L HA -0.183 4.153 4.340 -0.007 0.000 0.208 400 L C 2.341 179.200 176.870 -0.018 0.000 1.073 400 L CA 2.147 56.986 54.840 -0.002 0.000 0.745 400 L CB -1.258 40.776 42.059 -0.041 0.000 0.894 400 L HN 0.521 nan 8.230 nan 0.000 0.432 401 H N -0.241 118.826 119.070 -0.004 0.000 2.319 401 H HA -0.157 4.395 4.556 -0.007 0.000 0.299 401 H C 2.082 177.410 175.328 -0.000 0.000 1.092 401 H CA 1.674 57.720 56.048 -0.003 0.000 1.302 401 H CB -0.007 29.752 29.762 -0.004 0.000 1.373 401 H HN 0.455 nan 8.280 nan 0.000 0.497 402 A N 0.494 123.394 122.820 0.134 0.000 1.978 402 A HA -0.153 4.162 4.320 -0.007 0.000 0.220 402 A C 2.530 180.139 177.584 0.042 0.000 1.170 402 A CA 2.094 54.173 52.037 0.071 0.000 0.636 402 A CB -0.666 18.364 19.000 0.050 0.000 0.810 402 A HN 0.445 nan 8.150 nan 0.000 0.448 403 T N -0.795 113.777 114.554 0.030 0.000 2.978 403 T HA -0.024 4.322 4.350 -0.007 0.000 0.262 403 T C 1.999 176.702 174.700 0.005 0.000 1.063 403 T CA 0.895 63.002 62.100 0.012 0.000 1.140 403 T CB -0.152 68.718 68.868 0.003 0.000 0.886 403 T HN 0.473 nan 8.240 nan 0.000 0.470 404 R N 1.298 121.796 120.500 -0.004 0.000 2.081 404 R HA 0.070 4.405 4.340 -0.007 0.000 0.235 404 R C 2.812 179.116 176.300 0.007 0.000 1.131 404 R CA 1.346 57.438 56.100 -0.014 0.000 0.960 404 R CB -0.512 29.760 30.300 -0.047 0.000 0.856 404 R HN 0.394 nan 8.270 nan 0.000 0.436 405 A N 1.190 124.025 122.820 0.025 0.000 1.929 405 A HA -0.015 4.301 4.320 -0.007 0.000 0.216 405 A C 2.346 179.945 177.584 0.025 0.000 1.176 405 A CA 1.426 53.483 52.037 0.033 0.000 0.628 405 A CB -0.398 18.631 19.000 0.049 0.000 0.816 405 A HN 0.367 nan 8.150 nan 0.000 0.444 406 A N -0.525 122.308 122.820 0.021 0.000 1.969 406 A HA 0.041 4.357 4.320 -0.007 0.000 0.218 406 A C 2.182 179.773 177.584 0.012 0.000 1.169 406 A CA 1.660 53.707 52.037 0.017 0.000 0.635 406 A CB -0.748 18.261 19.000 0.015 0.000 0.810 406 A HN 0.341 nan 8.150 nan 0.000 0.445 407 V N 0.086 120.005 119.914 0.009 0.000 2.358 407 V HA -0.253 3.863 4.120 -0.007 0.000 0.246 407 V C 2.401 178.500 176.094 0.008 0.000 1.047 407 V CA 2.267 64.570 62.300 0.006 0.000 1.035 407 V CB -0.787 31.036 31.823 0.001 0.000 0.658 407 V HN 0.643 nan 8.190 nan 0.000 0.452 408 E N -0.225 119.981 120.200 0.010 0.000 2.047 408 E HA -0.178 4.168 4.350 -0.007 0.000 0.191 408 E C 1.822 178.431 176.600 0.014 0.000 0.987 408 E CA 1.417 57.824 56.400 0.012 0.000 0.799 408 E CB -0.002 29.707 29.700 0.016 0.000 0.752 408 E HN 0.642 nan 8.360 nan 0.000 0.449 409 E N -0.834 119.376 120.200 0.016 0.000 2.641 409 E HA 0.197 4.542 4.350 -0.007 0.000 0.224 409 E C 0.359 176.969 176.600 0.016 0.000 0.951 409 E CA 0.166 56.576 56.400 0.016 0.000 1.102 409 E CB 1.596 31.308 29.700 0.019 0.000 1.091 409 E HN 0.227 nan 8.360 nan 0.000 0.507 410 G N 1.352 110.161 108.800 0.015 0.000 2.660 410 G HA2 -0.228 3.728 3.960 -0.007 0.000 0.215 410 G HA3 -0.228 3.728 3.960 -0.007 0.000 0.215 410 G C -0.313 174.597 174.900 0.016 0.000 1.345 410 G CA -0.417 44.692 45.100 0.014 0.000 0.877 410 G HN 0.447 nan 8.290 nan 0.000 0.549 411 V N -2.605 117.318 119.914 0.015 0.000 2.914 411 V HA 0.972 5.087 4.120 -0.007 0.000 0.314 411 V C 0.576 176.680 176.094 0.018 0.000 1.084 411 V CA 0.015 62.324 62.300 0.016 0.000 0.963 411 V CB 1.231 33.062 31.823 0.013 0.000 1.025 411 V HN 2.375 nan 8.190 nan 0.000 0.432 412 V N -0.460 119.465 119.914 0.018 0.000 3.160 412 V HA 1.005 5.121 4.120 -0.007 0.000 0.310 412 V C 0.530 176.635 176.094 0.019 0.000 1.181 412 V CA -0.770 61.543 62.300 0.021 0.000 1.047 412 V CB 1.298 33.136 31.823 0.024 0.000 1.068 412 V HN 1.984 nan 8.190 nan 0.000 0.441 413 A N 0.925 123.759 122.820 0.023 0.000 2.548 413 A HA 0.579 4.895 4.320 -0.007 0.000 0.247 413 A C 0.914 178.507 177.584 0.014 0.000 1.067 413 A CA 0.739 52.787 52.037 0.018 0.000 0.757 413 A CB -0.704 18.313 19.000 0.029 0.000 0.996 413 A HN 1.931 nan 8.150 nan 0.000 0.504 414 G N 0.937 109.738 108.800 0.002 0.000 2.494 414 G HA2 0.509 4.464 3.960 -0.007 0.000 0.270 414 G HA3 0.509 4.464 3.960 -0.007 0.000 0.270 414 G C 1.198 176.099 174.900 0.002 0.000 1.423 414 G CA -0.028 45.072 45.100 0.001 0.000 1.055 414 G HN 2.245 nan 8.290 nan 0.000 0.536 415 G N -2.016 106.785 108.800 0.001 0.000 2.233 415 G HA2 0.196 4.152 3.960 -0.007 0.000 0.270 415 G HA3 0.196 4.152 3.960 -0.007 0.000 0.270 415 G C 1.489 176.410 174.900 0.035 0.000 1.011 415 G CA 1.306 46.414 45.100 0.013 0.000 0.762 415 G HN 2.481 nan 8.290 nan 0.000 0.511 416 G N -2.587 106.231 108.800 0.031 0.000 2.155 416 G HA2 -0.106 3.850 3.960 -0.007 0.000 0.257 416 G HA3 -0.106 3.850 3.960 -0.007 0.000 0.257 416 G C 1.664 176.591 174.900 0.046 0.000 0.983 416 G CA 1.664 46.786 45.100 0.037 0.000 0.676 416 G HN 2.074 nan 8.290 nan 0.000 0.528 417 V N -0.105 119.838 119.914 0.049 0.000 2.407 417 V HA 0.286 4.402 4.120 -0.007 0.000 0.245 417 V C 2.910 179.038 176.094 0.056 0.000 1.041 417 V CA 2.373 64.710 62.300 0.062 0.000 1.040 417 V CB -0.577 31.287 31.823 0.069 0.000 0.671 417 V HN 1.481 nan 8.190 nan 0.000 0.455 418 A N 0.387 123.234 122.820 0.045 0.000 1.940 418 A HA -0.243 4.073 4.320 -0.007 0.000 0.221 418 A C 2.216 179.823 177.584 0.039 0.000 1.190 418 A CA 2.669 54.731 52.037 0.041 0.000 0.647 418 A CB -0.827 18.193 19.000 0.033 0.000 0.821 418 A HN 0.649 nan 8.150 nan 0.000 0.457 419 L N -1.055 120.189 121.223 0.036 0.000 2.072 419 L HA -0.096 4.239 4.340 -0.007 0.000 0.205 419 L C 2.508 179.399 176.870 0.034 0.000 1.079 419 L CA 1.066 55.926 54.840 0.032 0.000 0.752 419 L CB -0.356 41.721 42.059 0.030 0.000 0.906 419 L HN 0.377 nan 8.230 nan 0.000 0.436 420 I N -0.496 120.098 120.570 0.041 0.000 2.315 420 I HA -0.282 3.884 4.170 -0.007 0.000 0.248 420 I C 2.799 178.944 176.117 0.047 0.000 1.117 420 I CA 0.856 62.182 61.300 0.044 0.000 1.404 420 I CB -0.137 37.894 38.000 0.052 0.000 1.071 420 I HN 0.235 nan 8.210 nan 0.000 0.419 421 R N 0.895 121.428 120.500 0.056 0.000 2.073 421 R HA -0.131 4.205 4.340 -0.007 0.000 0.234 421 R C 2.083 178.408 176.300 0.041 0.000 1.134 421 R CA 1.745 57.880 56.100 0.058 0.000 0.952 421 R CB -0.889 29.453 30.300 0.070 0.000 0.850 421 R HN 0.118 nan 8.270 nan 0.000 0.433 422 V N 0.737 120.672 119.914 0.036 0.000 2.358 422 V HA -0.161 3.954 4.120 -0.007 0.000 0.246 422 V C 2.292 178.399 176.094 0.022 0.000 1.047 422 V CA 1.866 64.182 62.300 0.027 0.000 1.035 422 V CB -0.741 31.097 31.823 0.024 0.000 0.658 422 V HN 0.568 nan 8.190 nan 0.000 0.452 423 A N 0.527 123.361 122.820 0.023 0.000 1.933 423 A HA -0.199 4.117 4.320 -0.007 0.000 0.218 423 A C 2.465 180.059 177.584 0.018 0.000 1.175 423 A CA 2.123 54.171 52.037 0.019 0.000 0.628 423 A CB -0.696 18.316 19.000 0.020 0.000 0.814 423 A HN 0.701 nan 8.150 nan 0.000 0.444 424 S N -0.654 115.059 115.700 0.022 0.000 2.515 424 S HA -0.025 4.441 4.470 -0.007 0.000 0.231 424 S C 1.376 175.984 174.600 0.015 0.000 0.987 424 S CA 1.229 59.441 58.200 0.019 0.000 0.936 424 S CB -0.218 62.997 63.200 0.024 0.000 0.766 424 S HN 0.583 nan 8.310 nan 0.000 0.528 425 K N 0.408 120.817 120.400 0.015 0.000 2.404 425 K HA 0.373 4.689 4.320 -0.007 0.000 0.194 425 K C 0.329 176.934 176.600 0.009 0.000 1.023 425 K CA 0.141 56.435 56.287 0.012 0.000 1.094 425 K CB 0.107 32.615 32.500 0.014 0.000 0.841 425 K HN 0.383 nan 8.250 nan 0.000 0.523 426 L N -0.309 120.920 121.223 0.009 0.000 3.202 426 L HA 0.299 4.635 4.340 -0.007 0.000 0.278 426 L C 1.286 178.159 176.870 0.006 0.000 1.268 426 L CA -0.233 54.611 54.840 0.007 0.000 1.034 426 L CB 0.697 42.761 42.059 0.007 0.000 1.407 426 L HN 0.012 nan 8.230 nan 0.000 0.581 427 A N -0.505 122.318 122.820 0.006 0.000 2.178 427 A HA -0.132 4.183 4.320 -0.007 0.000 0.218 427 A C 1.387 178.973 177.584 0.003 0.000 1.157 427 A CA 1.465 53.504 52.037 0.004 0.000 0.689 427 A CB -0.165 18.837 19.000 0.004 0.000 0.787 427 A HN 0.337 nan 8.150 nan 0.000 0.465 428 D N -1.630 118.772 120.400 0.003 0.000 2.433 428 D HA 0.183 4.818 4.640 -0.007 0.000 0.211 428 D C 0.027 176.328 176.300 0.002 0.000 1.114 428 D CA -0.248 53.753 54.000 0.002 0.000 0.837 428 D CB 0.128 40.929 40.800 0.001 0.000 0.984 428 D HN 0.348 nan 8.370 nan 0.000 0.505 429 L N 2.011 123.235 121.223 0.002 0.000 2.418 429 L HA 0.191 4.526 4.340 -0.007 0.000 0.274 429 L C 0.103 176.974 176.870 0.002 0.000 1.135 429 L CA 0.338 55.180 54.840 0.002 0.000 0.870 429 L CB 0.161 42.221 42.059 0.003 0.000 1.154 429 L HN -0.253 nan 8.230 nan 0.000 0.462 430 R N 3.261 123.762 120.500 0.001 0.000 2.939 430 R HA 0.730 5.066 4.340 -0.007 0.000 0.254 430 R C -0.088 176.212 176.300 0.001 0.000 1.123 430 R CA -0.386 55.714 56.100 0.001 0.000 1.020 430 R CB 1.377 31.678 30.300 0.001 0.000 1.206 430 R HN 0.789 nan 8.270 nan 0.000 0.491 431 G N -0.488 108.312 108.800 0.001 0.000 3.119 431 G HA2 0.213 4.168 3.960 -0.007 0.000 0.206 431 G HA3 0.213 4.168 3.960 -0.007 0.000 0.206 431 G C 0.019 174.919 174.900 0.001 0.000 1.313 431 G CA -0.237 44.864 45.100 0.001 0.000 1.010 431 G HN 0.410 nan 8.290 nan 0.000 0.578 432 Q N -0.646 119.154 119.800 0.001 0.000 2.354 432 Q HA 0.122 4.457 4.340 -0.007 0.000 0.203 432 Q C 0.206 176.206 176.000 0.001 0.000 0.933 432 Q CA 0.707 56.510 55.803 0.001 0.000 0.901 432 Q CB 0.204 28.942 28.738 0.001 0.000 1.007 432 Q HN 0.615 nan 8.270 nan 0.000 0.495 433 N N -2.073 116.628 118.700 0.001 0.000 3.157 433 N HA 0.083 4.819 4.740 -0.007 0.000 0.291 433 N C 0.025 175.536 175.510 0.002 0.000 1.515 433 N CA -0.578 52.473 53.050 0.001 0.000 0.807 433 N CB 0.411 38.899 38.487 0.002 0.000 1.672 433 N HN -0.358 nan 8.380 nan 0.000 0.592 434 E N -0.343 119.858 120.200 0.002 0.000 2.152 434 E HA -0.080 4.266 4.350 -0.007 0.000 0.192 434 E C 0.254 176.855 176.600 0.002 0.000 0.983 434 E CA 0.991 57.392 56.400 0.002 0.000 0.818 434 E CB -0.300 29.401 29.700 0.001 0.000 0.758 434 E HN 0.574 nan 8.360 nan 0.000 0.467 435 D N 0.531 120.932 120.400 0.002 0.000 2.144 435 D HA -0.133 4.502 4.640 -0.007 0.000 0.199 435 D C 1.930 178.232 176.300 0.003 0.000 0.984 435 D CA 0.841 54.843 54.000 0.003 0.000 0.834 435 D CB -0.060 40.742 40.800 0.003 0.000 0.955 435 D HN 0.256 nan 8.370 nan 0.000 0.465 436 Q N -0.115 119.686 119.800 0.003 0.000 2.083 436 Q HA -0.078 4.258 4.340 -0.007 0.000 0.198 436 Q C 1.758 177.760 176.000 0.003 0.000 0.969 436 Q CA 0.689 56.494 55.803 0.003 0.000 0.838 436 Q CB 0.019 28.759 28.738 0.002 0.000 0.900 436 Q HN 0.239 nan 8.270 nan 0.000 0.436 437 N N 0.184 118.886 118.700 0.002 0.000 2.120 437 N HA -0.130 4.606 4.740 -0.007 0.000 0.188 437 N C 1.879 177.390 175.510 0.003 0.000 1.024 437 N CA 1.026 54.077 53.050 0.002 0.000 0.852 437 N CB -0.427 38.061 38.487 0.002 0.000 1.003 437 N HN 0.029 nan 8.380 nan 0.000 0.424 438 V N 0.879 120.795 119.914 0.003 0.000 2.332 438 V HA -0.176 3.940 4.120 -0.007 0.000 0.248 438 V C 2.444 178.541 176.094 0.004 0.000 1.055 438 V CA 2.055 64.358 62.300 0.004 0.000 1.038 438 V CB -1.327 30.498 31.823 0.004 0.000 0.651 438 V HN 0.360 nan 8.190 nan 0.000 0.450 439 G N -0.149 108.653 108.800 0.004 0.000 2.440 439 G HA2 -0.262 3.694 3.960 -0.007 0.000 0.218 439 G HA3 -0.262 3.694 3.960 -0.007 0.000 0.218 439 G C 1.600 176.502 174.900 0.005 0.000 1.154 439 G CA 1.198 46.301 45.100 0.005 0.000 0.767 439 G HN 0.488 nan 8.290 nan 0.000 0.552 440 I N 0.332 120.904 120.570 0.004 0.000 2.163 440 I HA -0.165 4.001 4.170 -0.007 0.000 0.243 440 I C 2.716 178.835 176.117 0.005 0.000 1.085 440 I CA 1.140 62.443 61.300 0.004 0.000 1.347 440 I CB -0.027 37.975 38.000 0.003 0.000 1.044 440 I HN 0.016 nan 8.210 nan 0.000 0.408 441 K N 0.272 120.675 120.400 0.005 0.000 2.097 441 K HA -0.050 4.266 4.320 -0.007 0.000 0.205 441 K C 2.137 178.741 176.600 0.006 0.000 1.050 441 K CA 0.953 57.243 56.287 0.005 0.000 0.938 441 K CB -0.693 31.810 32.500 0.004 0.000 0.718 441 K HN 0.200 nan 8.250 nan 0.000 0.442 442 V N 1.830 121.748 119.914 0.006 0.000 2.332 442 V HA -0.282 3.834 4.120 -0.007 0.000 0.248 442 V C 2.454 178.554 176.094 0.008 0.000 1.055 442 V CA 2.103 64.407 62.300 0.007 0.000 1.038 442 V CB -0.720 31.108 31.823 0.007 0.000 0.651 442 V HN 0.312 nan 8.190 nan 0.000 0.450 443 A N -0.434 122.391 122.820 0.008 0.000 1.872 443 A HA -0.096 4.220 4.320 -0.007 0.000 0.214 443 A C 2.162 179.752 177.584 0.010 0.000 1.187 443 A CA 1.561 53.604 52.037 0.009 0.000 0.614 443 A CB -0.496 18.508 19.000 0.007 0.000 0.826 443 A HN 0.493 nan 8.150 nan 0.000 0.442 444 L N -1.063 120.166 121.223 0.009 0.000 2.079 444 L HA -0.196 4.139 4.340 -0.007 0.000 0.210 444 L C 2.839 179.716 176.870 0.012 0.000 1.081 444 L CA 1.483 56.330 54.840 0.011 0.000 0.752 444 L CB -0.520 41.545 42.059 0.009 0.000 0.896 444 L HN 0.352 nan 8.230 nan 0.000 0.433 445 R N -0.121 120.385 120.500 0.010 0.000 2.092 445 R HA -0.086 4.250 4.340 -0.007 0.000 0.231 445 R C 2.458 178.765 176.300 0.012 0.000 1.119 445 R CA 1.194 57.300 56.100 0.010 0.000 0.970 445 R CB -0.355 29.950 30.300 0.008 0.000 0.864 445 R HN 0.351 nan 8.270 nan 0.000 0.440 446 A N 0.885 123.712 122.820 0.012 0.000 1.969 446 A HA -0.140 4.175 4.320 -0.007 0.000 0.218 446 A C 2.045 179.639 177.584 0.016 0.000 1.169 446 A CA 1.164 53.210 52.037 0.014 0.000 0.635 446 A CB -0.374 18.635 19.000 0.014 0.000 0.810 446 A HN 0.205 nan 8.150 nan 0.000 0.445 447 M N -0.447 119.163 119.600 0.017 0.000 2.539 447 M HA -0.142 4.334 4.480 -0.007 0.000 0.261 447 M C 1.387 177.700 176.300 0.022 0.000 1.069 447 M CA 1.151 56.462 55.300 0.020 0.000 1.081 447 M CB -0.325 32.287 32.600 0.020 0.000 1.412 447 M HN 0.470 nan 8.290 nan 0.000 0.482 448 E N 0.217 120.428 120.200 0.019 0.000 2.442 448 E HA 0.038 4.383 4.350 -0.007 0.000 0.195 448 E C 2.100 178.711 176.600 0.017 0.000 1.030 448 E CA 0.430 56.842 56.400 0.019 0.000 0.869 448 E CB 0.059 29.769 29.700 0.016 0.000 0.857 448 E HN 0.495 nan 8.360 nan 0.000 0.505 449 A N 2.540 125.370 122.820 0.016 0.000 1.873 449 A HA -0.152 4.164 4.320 -0.007 0.000 0.218 449 A C -0.276 177.317 177.584 0.016 0.000 1.193 449 A CA 1.404 53.449 52.037 0.014 0.000 0.629 449 A CB -1.501 17.507 19.000 0.014 0.000 0.826 449 A HN 0.131 nan 8.150 nan 0.000 0.447 450 P HA -0.153 nan 4.420 nan 0.000 0.215 450 P C 1.832 179.147 177.300 0.025 0.000 1.157 450 P CA 1.080 64.192 63.100 0.021 0.000 0.868 450 P CB -0.137 31.577 31.700 0.023 0.000 0.788 451 L N -0.597 120.643 121.223 0.029 0.000 1.994 451 L HA -0.171 4.164 4.340 -0.007 0.000 0.208 451 L C 2.484 179.369 176.870 0.026 0.000 1.071 451 L CA 1.799 56.661 54.840 0.038 0.000 0.745 451 L CB -0.399 41.687 42.059 0.045 0.000 0.892 451 L HN -0.226 nan 8.230 nan 0.000 0.431 452 R N -0.840 119.668 120.500 0.013 0.000 2.105 452 R HA -0.239 4.096 4.340 -0.007 0.000 0.239 452 R C 2.322 178.625 176.300 0.004 0.000 1.135 452 R CA 1.680 57.781 56.100 0.001 0.000 0.967 452 R CB -0.360 29.941 30.300 0.000 0.000 0.861 452 R HN 0.420 nan 8.270 nan 0.000 0.442 453 Q N 1.052 120.858 119.800 0.011 0.000 2.016 453 Q HA -0.088 4.248 4.340 -0.007 0.000 0.200 453 Q C 1.875 177.885 176.000 0.017 0.000 0.978 453 Q CA 1.593 57.403 55.803 0.011 0.000 0.833 453 Q CB -0.208 28.538 28.738 0.012 0.000 0.895 453 Q HN 0.309 nan 8.270 nan 0.000 0.427 454 I N -0.430 120.155 120.570 0.025 0.000 2.145 454 I HA -0.337 3.829 4.170 -0.007 0.000 0.244 454 I C 2.097 178.243 176.117 0.050 0.000 1.075 454 I CA 1.335 62.658 61.300 0.038 0.000 1.332 454 I CB -0.510 37.521 38.000 0.051 0.000 1.033 454 I HN 0.067 nan 8.210 nan 0.000 0.410 455 V N 0.428 120.368 119.914 0.043 0.000 2.407 455 V HA -0.270 3.846 4.120 -0.007 0.000 0.248 455 V C 2.345 178.445 176.094 0.010 0.000 1.055 455 V CA 1.685 63.997 62.300 0.021 0.000 1.049 455 V CB -0.607 31.179 31.823 -0.062 0.000 0.662 455 V HN 0.358 nan 8.190 nan 0.000 0.455 456 L N 0.745 121.971 121.223 0.006 0.000 2.056 456 L HA -0.100 4.236 4.340 -0.007 0.000 0.207 456 L C 2.237 179.113 176.870 0.011 0.000 1.078 456 L CA 1.851 56.693 54.840 0.004 0.000 0.749 456 L CB -0.801 41.260 42.059 0.002 0.000 0.901 456 L HN 0.296 nan 8.230 nan 0.000 0.433 457 N N -0.858 117.851 118.700 0.015 0.000 2.149 457 N HA -0.196 4.540 4.740 -0.007 0.000 0.188 457 N C 1.744 177.266 175.510 0.019 0.000 1.019 457 N CA 1.828 54.887 53.050 0.015 0.000 0.857 457 N CB -0.938 37.557 38.487 0.014 0.000 0.997 457 N HN 0.418 nan 8.380 nan 0.000 0.426 458 C N -0.698 118.621 119.300 0.032 0.000 2.522 458 C HA 0.280 4.736 4.460 -0.007 0.000 0.271 458 C C 1.781 176.792 174.990 0.034 0.000 1.425 458 C CA 0.311 59.354 59.018 0.041 0.000 1.751 458 C CB -1.234 26.554 27.740 0.081 0.000 1.775 458 C HN 0.658 nan 8.230 nan 0.000 0.557 459 G N 0.562 109.376 108.800 0.023 0.000 2.179 459 G HA2 -0.182 3.774 3.960 -0.007 0.000 0.260 459 G HA3 -0.182 3.774 3.960 -0.007 0.000 0.260 459 G C -0.017 174.890 174.900 0.012 0.000 0.977 459 G CA 0.295 45.404 45.100 0.015 0.000 0.641 459 G HN 0.510 nan 8.290 nan 0.000 0.533 460 E N 0.348 120.555 120.200 0.011 0.000 2.359 460 E HA 0.415 4.760 4.350 -0.007 0.000 0.255 460 E C 0.278 176.861 176.600 -0.029 0.000 1.191 460 E CA -0.531 55.864 56.400 -0.008 0.000 0.952 460 E CB 0.431 30.117 29.700 -0.023 0.000 1.152 460 E HN 0.488 nan 8.360 nan 0.000 0.496 461 E N 1.268 121.442 120.200 -0.044 0.000 2.152 461 E HA 0.101 4.447 4.350 -0.007 0.000 0.285 461 E C -1.684 174.876 176.600 -0.066 0.000 1.043 461 E CA -1.666 54.708 56.400 -0.043 0.000 0.839 461 E CB 1.001 30.683 29.700 -0.031 0.000 1.069 461 E HN 0.123 nan 8.360 nan 0.000 0.399 462 P HA -0.203 nan 4.420 nan 0.000 0.218 462 P C 1.153 178.425 177.300 -0.047 0.000 1.149 462 P CA 1.120 64.189 63.100 -0.051 0.000 0.817 462 P CB 0.279 31.963 31.700 -0.027 0.000 0.785 463 S N -1.183 114.496 115.700 -0.035 0.000 2.371 463 S HA -0.095 4.371 4.470 -0.007 0.000 0.224 463 S C 1.996 176.577 174.600 -0.031 0.000 1.029 463 S CA 1.263 59.448 58.200 -0.026 0.000 0.978 463 S CB -1.714 61.475 63.200 -0.018 0.000 0.833 463 S HN -0.036 nan 8.310 nan 0.000 0.466 464 V N 1.802 121.692 119.914 -0.041 0.000 2.307 464 V HA -0.100 4.016 4.120 -0.007 0.000 0.245 464 V C 2.640 178.702 176.094 -0.053 0.000 1.045 464 V CA 1.462 63.737 62.300 -0.041 0.000 1.024 464 V CB -0.891 30.910 31.823 -0.036 0.000 0.651 464 V HN 0.415 nan 8.190 nan 0.000 0.449 465 V N 0.416 120.268 119.914 -0.103 0.000 2.295 465 V HA -0.238 3.878 4.120 -0.007 0.000 0.246 465 V C 2.758 178.825 176.094 -0.045 0.000 1.049 465 V CA 2.011 64.218 62.300 -0.154 0.000 1.024 465 V CB -1.088 30.474 31.823 -0.435 0.000 0.648 465 V HN 0.551 nan 8.190 nan 0.000 0.447 466 A N 0.147 122.945 122.820 -0.037 0.000 1.940 466 A HA -0.297 4.019 4.320 -0.007 0.000 0.219 466 A C 2.040 179.635 177.584 0.019 0.000 1.176 466 A CA 2.340 54.379 52.037 0.004 0.000 0.631 466 A CB -0.844 18.155 19.000 -0.001 0.000 0.814 466 A HN 0.601 nan 8.150 nan 0.000 0.446 467 N N -0.371 118.330 118.700 0.001 0.000 2.120 467 N HA -0.118 4.617 4.740 -0.007 0.000 0.188 467 N C 1.692 177.205 175.510 0.004 0.000 1.024 467 N CA 2.237 55.286 53.050 -0.001 0.000 0.852 467 N CB -0.334 38.144 38.487 -0.016 0.000 1.003 467 N HN 0.491 nan 8.380 nan 0.000 0.424 468 T N -1.001 113.554 114.554 0.001 0.000 2.857 468 T HA -0.008 4.337 4.350 -0.007 0.000 0.266 468 T C 2.043 176.809 174.700 0.110 0.000 1.048 468 T CA 0.847 62.933 62.100 -0.024 0.000 1.139 468 T CB -0.405 68.353 68.868 -0.184 0.000 0.874 468 T HN -0.030 nan 8.240 nan 0.000 0.455 469 V N 1.760 121.775 119.914 0.169 0.000 2.343 469 V HA -0.167 3.948 4.120 -0.007 0.000 0.247 469 V C 2.494 178.695 176.094 0.179 0.000 1.051 469 V CA 1.532 63.971 62.300 0.233 0.000 1.036 469 V CB -0.547 31.383 31.823 0.178 0.000 0.654 469 V HN 0.446 nan 8.190 nan 0.000 0.451 470 K N 0.339 120.799 120.400 0.100 0.000 2.211 470 K HA -0.121 4.194 4.320 -0.007 0.000 0.204 470 K C 2.115 178.739 176.600 0.041 0.000 1.047 470 K CA 1.347 57.671 56.287 0.062 0.000 0.935 470 K CB -0.517 32.004 32.500 0.035 0.000 0.728 470 K HN 0.580 nan 8.250 nan 0.000 0.452 471 G N 0.795 109.615 108.800 0.033 0.000 2.484 471 G HA2 -0.048 3.907 3.960 -0.007 0.000 0.218 471 G HA3 -0.048 3.907 3.960 -0.007 0.000 0.218 471 G C 0.697 175.555 174.900 -0.069 0.000 1.130 471 G CA 0.436 45.524 45.100 -0.020 0.000 0.784 471 G HN 0.350 nan 8.290 nan 0.000 0.543 472 G N -0.908 107.883 108.800 -0.015 0.000 2.588 472 G HA2 0.478 4.434 3.960 -0.007 0.000 0.281 472 G HA3 0.478 4.434 3.960 -0.007 0.000 0.281 472 G C -1.216 173.658 174.900 -0.043 0.000 1.236 472 G CA -0.401 44.584 45.100 -0.192 0.000 0.969 472 G HN 0.059 nan 8.290 nan 0.000 0.504 473 D N -1.393 118.968 120.400 -0.066 0.000 2.575 473 D HA 0.528 5.163 4.640 -0.007 0.000 0.236 473 D C 0.969 177.319 176.300 0.083 0.000 1.075 473 D CA 0.818 54.823 54.000 0.008 0.000 0.860 473 D CB 1.985 42.763 40.800 -0.037 0.000 1.475 473 D HN 0.778 nan 8.370 nan 0.000 0.474 474 G N 2.752 111.594 108.800 0.071 0.000 2.629 474 G HA2 -0.354 3.602 3.960 -0.007 0.000 0.313 474 G HA3 -0.354 3.602 3.960 -0.007 0.000 0.313 474 G C 0.304 175.266 174.900 0.104 0.000 1.217 474 G CA 0.386 45.531 45.100 0.075 0.000 0.994 474 G HN 0.614 nan 8.290 nan 0.000 0.549 475 N N 0.229 118.993 118.700 0.107 0.000 2.451 475 N HA 0.436 5.172 4.740 -0.007 0.000 0.264 475 N C -0.302 175.294 175.510 0.143 0.000 1.167 475 N CA -0.101 53.010 53.050 0.102 0.000 0.898 475 N CB 0.404 38.929 38.487 0.062 0.000 1.176 475 N HN 0.586 nan 8.380 nan 0.000 0.507 476 Y N 0.274 120.604 120.300 0.051 0.000 2.310 476 Y HA 0.707 5.254 4.550 -0.006 0.000 0.326 476 Y C 0.535 176.499 175.900 0.106 0.000 1.151 476 Y CA -0.319 57.825 58.100 0.073 0.000 1.195 476 Y CB 0.854 39.357 38.460 0.073 0.000 1.210 476 Y HN 0.068 nan 8.280 nan 0.000 0.483 477 G N 3.023 111.517 108.800 -0.510 0.000 2.427 477 G HA2 0.089 4.045 3.960 -0.007 0.000 0.306 477 G HA3 0.089 4.045 3.960 -0.007 0.000 0.306 477 G C -2.482 172.280 174.900 -0.231 0.000 1.280 477 G CA -1.106 43.839 45.100 -0.257 0.000 0.837 477 G HN 0.654 nan 8.290 nan 0.000 0.482 478 Y N 2.182 122.366 120.300 -0.194 0.000 2.486 478 Y HA 0.432 4.977 4.550 -0.007 0.000 0.348 478 Y C 0.765 176.473 175.900 -0.319 0.000 1.000 478 Y CA -1.094 56.766 58.100 -0.399 0.000 1.253 478 Y CB 0.557 38.900 38.460 -0.195 0.000 1.140 478 Y HN 0.408 nan 8.280 nan 0.000 0.526 479 N N 5.233 123.439 118.700 -0.823 0.000 2.396 479 N HA -0.051 4.685 4.740 -0.007 0.000 0.287 479 N C 0.762 175.750 175.510 -0.870 0.000 1.316 479 N CA 0.742 53.393 53.050 -0.666 0.000 0.972 479 N CB 0.700 38.874 38.487 -0.521 0.000 1.341 479 N HN 0.897 nan 8.380 nan 0.000 0.487 480 A N 3.010 125.524 122.820 -0.510 0.000 2.225 480 A HA 0.011 4.327 4.320 -0.007 0.000 0.215 480 A C 1.638 179.083 177.584 -0.231 0.000 1.164 480 A CA 1.636 53.487 52.037 -0.310 0.000 0.710 480 A CB -0.054 18.892 19.000 -0.088 0.000 0.780 480 A HN 0.711 nan 8.150 nan 0.000 0.473 481 A N -1.216 121.445 122.820 -0.266 0.000 2.068 481 A HA 0.209 4.525 4.320 -0.007 0.000 0.206 481 A C 2.189 179.663 177.584 -0.182 0.000 1.822 481 A CA 1.312 53.248 52.037 -0.170 0.000 0.899 481 A CB -0.848 18.078 19.000 -0.124 0.000 1.251 481 A HN 0.656 nan 8.150 nan 0.000 0.599 482 T N -1.702 112.728 114.554 -0.207 0.000 3.035 482 T HA 0.094 4.440 4.350 -0.007 0.000 0.268 482 T C 0.157 174.736 174.700 -0.201 0.000 1.109 482 T CA 1.151 63.150 62.100 -0.168 0.000 1.119 482 T CB -0.489 68.294 68.868 -0.142 0.000 0.900 482 T HN 0.582 nan 8.240 nan 0.000 0.503 483 E N 1.532 121.513 120.200 -0.366 0.000 2.267 483 E HA -0.125 4.221 4.350 -0.007 0.000 0.229 483 E C -0.293 176.110 176.600 -0.327 0.000 1.193 483 E CA 0.522 56.681 56.400 -0.401 0.000 0.695 483 E CB -1.681 27.973 29.700 -0.077 0.000 1.219 483 E HN 0.963 nan 8.360 nan 0.000 0.391 484 E N -0.395 119.501 120.200 -0.506 0.000 2.456 484 E HA 0.622 4.967 4.350 -0.007 0.000 0.276 484 E C -1.074 175.184 176.600 -0.571 0.000 0.981 484 E CA -1.069 55.115 56.400 -0.359 0.000 0.814 484 E CB 1.209 30.828 29.700 -0.136 0.000 1.382 484 E HN 0.100 nan 8.360 nan 0.000 0.459 485 Y N -0.423 119.822 120.300 -0.092 0.000 2.338 485 Y HA 0.687 5.234 4.550 -0.005 0.000 0.328 485 Y C 0.413 176.212 175.900 -0.169 0.000 0.965 485 Y CA -0.231 57.727 58.100 -0.238 0.000 1.208 485 Y CB 2.223 40.605 38.460 -0.131 0.000 1.132 485 Y HN 0.837 nan 8.280 nan 0.000 0.469 486 G N 1.411 110.113 108.800 -0.163 0.000 2.650 486 G HA2 0.075 4.031 3.960 -0.007 0.000 0.310 486 G HA3 0.075 4.031 3.960 -0.007 0.000 0.310 486 G C -1.539 173.368 174.900 0.011 0.000 1.270 486 G CA -1.086 44.035 45.100 0.035 0.000 0.810 486 G HN 0.362 nan 8.290 nan 0.000 0.493 487 N N 1.284 120.024 118.700 0.068 0.000 2.416 487 N HA 0.048 4.783 4.740 -0.007 0.000 0.265 487 N C 1.642 177.153 175.510 0.002 0.000 1.195 487 N CA -0.319 52.766 53.050 0.059 0.000 0.943 487 N CB 0.790 39.315 38.487 0.064 0.000 1.115 487 N HN 0.299 nan 8.380 nan 0.000 0.481 488 M N 3.380 122.975 119.600 -0.008 0.000 2.159 488 M HA -0.161 4.315 4.480 -0.007 0.000 0.263 488 M C 1.600 177.888 176.300 -0.021 0.000 1.063 488 M CA 1.107 56.386 55.300 -0.034 0.000 1.110 488 M CB -0.365 32.221 32.600 -0.024 0.000 1.374 488 M HN 0.554 nan 8.290 nan 0.000 0.411 489 I N 0.091 120.661 120.570 -0.000 0.000 2.286 489 I HA -0.232 3.933 4.170 -0.007 0.000 0.245 489 I C 1.819 177.934 176.117 -0.003 0.000 1.104 489 I CA 1.316 62.617 61.300 0.001 0.000 1.397 489 I CB -1.658 36.349 38.000 0.012 0.000 1.072 489 I HN 0.194 nan 8.210 nan 0.000 0.417 490 D N 1.097 121.498 120.400 0.001 0.000 2.123 490 D HA -0.168 4.467 4.640 -0.007 0.000 0.196 490 D C 2.227 178.519 176.300 -0.014 0.000 0.992 490 D CA 1.319 55.318 54.000 -0.001 0.000 0.833 490 D CB -0.226 40.578 40.800 0.008 0.000 0.954 490 D HN 0.319 nan 8.370 nan 0.000 0.455 491 M N -0.881 118.704 119.600 -0.026 0.000 2.659 491 M HA 0.130 4.606 4.480 -0.007 0.000 0.243 491 M C 1.092 177.366 176.300 -0.043 0.000 1.111 491 M CA 0.705 55.979 55.300 -0.043 0.000 1.070 491 M CB 0.330 32.888 32.600 -0.069 0.000 1.525 491 M HN 0.105 nan 8.290 nan 0.000 0.517 492 G N 2.063 110.844 108.800 -0.031 0.000 2.147 492 G HA2 -0.246 3.710 3.960 -0.007 0.000 0.244 492 G HA3 -0.246 3.710 3.960 -0.007 0.000 0.244 492 G C -0.072 174.808 174.900 -0.033 0.000 1.005 492 G CA -0.244 44.840 45.100 -0.027 0.000 0.713 492 G HN 0.512 nan 8.290 nan 0.000 0.515 493 I N 0.968 121.514 120.570 -0.040 0.000 2.347 493 I HA 0.571 4.737 4.170 -0.007 0.000 0.283 493 I C 0.131 176.233 176.117 -0.026 0.000 1.058 493 I CA -0.917 60.357 61.300 -0.043 0.000 1.202 493 I CB 0.675 38.634 38.000 -0.069 0.000 1.386 493 I HN 0.230 nan 8.210 nan 0.000 0.475 494 L N 2.791 124.005 121.223 -0.015 0.000 2.424 494 L HA 0.766 5.102 4.340 -0.007 0.000 0.258 494 L C -1.261 175.610 176.870 0.001 0.000 0.995 494 L CA -0.719 54.119 54.840 -0.004 0.000 0.821 494 L CB 1.634 43.693 42.059 -0.000 0.000 1.383 494 L HN 0.068 nan 8.230 nan 0.000 0.410 495 D N 0.798 121.203 120.400 0.008 0.000 2.342 495 D HA 0.498 5.134 4.640 -0.007 0.000 0.243 495 D C -2.676 173.634 176.300 0.017 0.000 1.019 495 D CA -1.270 52.737 54.000 0.013 0.000 0.864 495 D CB 2.244 43.054 40.800 0.016 0.000 1.315 495 D HN 0.389 nan 8.370 nan 0.000 0.468 496 P HA 0.049 nan 4.420 nan 0.000 0.268 496 P C 0.834 178.149 177.300 0.025 0.000 1.204 496 P CA 0.040 63.154 63.100 0.023 0.000 0.768 496 P CB 0.574 32.292 31.700 0.029 0.000 0.842 497 T N 2.088 116.656 114.554 0.023 0.000 2.759 497 T HA -0.217 4.128 4.350 -0.007 0.000 0.269 497 T C 1.628 176.345 174.700 0.028 0.000 1.042 497 T CA 1.397 63.511 62.100 0.024 0.000 1.140 497 T CB -0.340 68.540 68.868 0.020 0.000 0.864 497 T HN 0.484 nan 8.240 nan 0.000 0.455 498 K N 0.824 121.242 120.400 0.031 0.000 2.074 498 K HA -0.144 4.172 4.320 -0.007 0.000 0.209 498 K C 2.418 179.048 176.600 0.050 0.000 1.048 498 K CA 1.653 57.964 56.287 0.040 0.000 0.926 498 K CB -0.383 32.143 32.500 0.043 0.000 0.713 498 K HN 0.367 nan 8.250 nan 0.000 0.444 499 V N -1.044 118.898 119.914 0.046 0.000 2.453 499 V HA -0.153 3.962 4.120 -0.007 0.000 0.247 499 V C 1.726 177.850 176.094 0.049 0.000 1.048 499 V CA 2.233 64.563 62.300 0.049 0.000 1.049 499 V CB -0.681 31.163 31.823 0.036 0.000 0.672 499 V HN 0.282 nan 8.190 nan 0.000 0.457 500 T N 0.428 115.005 114.554 0.039 0.000 2.737 500 T HA -0.116 4.230 4.350 -0.007 0.000 0.265 500 T C 1.987 176.709 174.700 0.037 0.000 1.038 500 T CA 1.983 64.104 62.100 0.035 0.000 1.144 500 T CB -0.365 68.520 68.868 0.029 0.000 0.866 500 T HN 0.590 nan 8.240 nan 0.000 0.434 501 R N 0.940 121.459 120.500 0.032 0.000 2.070 501 R HA -0.089 4.247 4.340 -0.007 0.000 0.233 501 R C 2.588 178.902 176.300 0.024 0.000 1.137 501 R CA 1.771 57.883 56.100 0.020 0.000 0.945 501 R CB -0.410 29.898 30.300 0.012 0.000 0.845 501 R HN 0.229 nan 8.270 nan 0.000 0.430 502 S N 0.514 116.251 115.700 0.062 0.000 2.356 502 S HA -0.139 4.327 4.470 -0.007 0.000 0.223 502 S C 2.011 176.738 174.600 0.210 0.000 1.032 502 S CA 1.198 59.482 58.200 0.140 0.000 1.005 502 S CB -0.289 63.045 63.200 0.223 0.000 0.867 502 S HN 0.582 nan 8.310 nan 0.000 0.449 503 A N 1.293 124.198 122.820 0.143 0.000 1.908 503 A HA -0.111 4.205 4.320 -0.007 0.000 0.218 503 A C 2.142 179.787 177.584 0.101 0.000 1.181 503 A CA 1.606 53.716 52.037 0.122 0.000 0.627 503 A CB -0.746 18.296 19.000 0.070 0.000 0.818 503 A HN 0.422 nan 8.150 nan 0.000 0.445 504 L N -0.413 120.846 121.223 0.059 0.000 2.027 504 L HA -0.152 4.184 4.340 -0.007 0.000 0.206 504 L C 2.502 179.379 176.870 0.012 0.000 1.074 504 L CA 2.321 57.181 54.840 0.033 0.000 0.745 504 L CB -0.842 41.227 42.059 0.017 0.000 0.898 504 L HN 0.507 nan 8.230 nan 0.000 0.433 505 Q N -1.698 118.082 119.800 -0.033 0.000 2.050 505 Q HA -0.241 4.094 4.340 -0.007 0.000 0.202 505 Q C 2.190 178.110 176.000 -0.134 0.000 0.980 505 Q CA 2.279 58.007 55.803 -0.125 0.000 0.840 505 Q CB -0.364 28.232 28.738 -0.236 0.000 0.898 505 Q HN 0.516 nan 8.270 nan 0.000 0.424 506 Y N 0.093 120.396 120.300 0.006 0.000 2.181 506 Y HA -0.214 4.332 4.550 -0.007 0.000 0.288 506 Y C 2.384 178.287 175.900 0.004 0.000 1.146 506 Y CA 1.043 59.146 58.100 0.005 0.000 1.164 506 Y CB -0.720 37.742 38.460 0.003 0.000 0.982 506 Y HN 0.151 nan 8.280 nan 0.000 0.515 507 A N 0.105 123.017 122.820 0.153 0.000 1.883 507 A HA -0.208 4.108 4.320 -0.007 0.000 0.217 507 A C 2.466 180.085 177.584 0.058 0.000 1.186 507 A CA 2.224 54.313 52.037 0.088 0.000 0.624 507 A CB -1.316 17.722 19.000 0.063 0.000 0.822 507 A HN 0.413 nan 8.150 nan 0.000 0.444 508 A N -0.943 121.900 122.820 0.037 0.000 1.930 508 A HA -0.055 4.261 4.320 -0.007 0.000 0.217 508 A C 2.457 180.051 177.584 0.018 0.000 1.175 508 A CA 2.095 54.143 52.037 0.018 0.000 0.627 508 A CB -0.952 18.048 19.000 0.000 0.000 0.815 508 A HN 0.631 nan 8.150 nan 0.000 0.443 509 S N -0.682 115.030 115.700 0.019 0.000 2.351 509 S HA -0.168 4.298 4.470 -0.007 0.000 0.220 509 S C 1.987 176.613 174.600 0.043 0.000 1.035 509 S CA 1.977 60.192 58.200 0.025 0.000 1.031 509 S CB -0.666 62.554 63.200 0.034 0.000 0.928 509 S HN 0.581 nan 8.310 nan 0.000 0.433 510 V N 1.649 121.601 119.914 0.064 0.000 2.427 510 V HA 0.042 4.158 4.120 -0.007 0.000 0.248 510 V C 2.621 178.737 176.094 0.037 0.000 1.051 510 V CA 1.963 64.294 62.300 0.052 0.000 1.048 510 V CB -1.068 30.789 31.823 0.057 0.000 0.666 510 V HN 0.615 nan 8.190 nan 0.000 0.456 511 A N 0.077 122.917 122.820 0.034 0.000 1.902 511 A HA -0.029 4.287 4.320 -0.007 0.000 0.217 511 A C 2.366 179.963 177.584 0.021 0.000 1.181 511 A CA 1.860 53.912 52.037 0.026 0.000 0.623 511 A CB -1.408 17.607 19.000 0.024 0.000 0.818 511 A HN 0.636 nan 8.150 nan 0.000 0.443 512 G N -0.174 108.637 108.800 0.019 0.000 2.418 512 G HA2 -0.175 3.781 3.960 -0.007 0.000 0.217 512 G HA3 -0.175 3.781 3.960 -0.007 0.000 0.217 512 G C 1.559 176.469 174.900 0.017 0.000 1.158 512 G CA 1.041 46.150 45.100 0.015 0.000 0.771 512 G HN 0.428 nan 8.290 nan 0.000 0.545 513 L N -0.352 120.883 121.223 0.020 0.000 2.046 513 L HA -0.040 4.296 4.340 -0.007 0.000 0.208 513 L C 3.104 179.987 176.870 0.020 0.000 1.077 513 L CA 0.990 55.842 54.840 0.021 0.000 0.747 513 L CB -0.298 41.776 42.059 0.024 0.000 0.896 513 L HN 0.246 nan 8.230 nan 0.000 0.432 514 M N -0.632 118.981 119.600 0.022 0.000 2.099 514 M HA -0.202 4.274 4.480 -0.007 0.000 0.262 514 M C 2.317 178.629 176.300 0.019 0.000 1.067 514 M CA 1.798 57.111 55.300 0.021 0.000 1.124 514 M CB -0.287 32.326 32.600 0.022 0.000 1.353 514 M HN 0.168 nan 8.290 nan 0.000 0.410 515 I N 0.075 120.656 120.570 0.018 0.000 2.335 515 I HA -0.261 3.904 4.170 -0.007 0.000 0.251 515 I C 1.842 177.969 176.117 0.017 0.000 1.129 515 I CA 1.582 62.892 61.300 0.016 0.000 1.402 515 I CB -0.466 37.543 38.000 0.014 0.000 1.069 515 I HN 0.404 nan 8.210 nan 0.000 0.424 516 T N -3.221 111.343 114.554 0.018 0.000 3.244 516 T HA 0.147 4.493 4.350 -0.007 0.000 0.254 516 T C 0.531 175.244 174.700 0.022 0.000 1.024 516 T CA -0.287 61.824 62.100 0.019 0.000 0.920 516 T CB -0.516 68.362 68.868 0.017 0.000 1.042 516 T HN -0.020 nan 8.240 nan 0.000 0.572 517 T N 2.327 116.894 114.554 0.022 0.000 2.806 517 T HA 0.315 4.661 4.350 -0.007 0.000 0.290 517 T C 0.585 175.302 174.700 0.027 0.000 0.966 517 T CA -0.549 61.564 62.100 0.022 0.000 1.060 517 T CB 1.611 70.490 68.868 0.019 0.000 0.927 517 T HN 0.113 nan 8.240 nan 0.000 0.485 518 E N 0.464 120.685 120.200 0.036 0.000 2.514 518 E HA 0.180 4.525 4.350 -0.007 0.000 0.215 518 E C 0.010 176.645 176.600 0.058 0.000 0.946 518 E CA 0.082 56.520 56.400 0.063 0.000 1.038 518 E CB 0.816 30.569 29.700 0.089 0.000 1.069 518 E HN 0.567 nan 8.360 nan 0.000 0.503 519 C N 0.575 119.867 119.300 -0.013 0.000 2.880 519 C HA 0.681 5.137 4.460 -0.007 0.000 0.320 519 C C -1.382 173.538 174.990 -0.117 0.000 1.176 519 C CA -0.550 58.373 59.018 -0.158 0.000 1.390 519 C CB 0.635 28.285 27.740 -0.149 0.000 1.846 519 C HN 0.127 nan 8.230 nan 0.000 0.478 520 M N 4.896 124.406 119.600 -0.150 0.000 2.326 520 M HA 0.579 5.055 4.480 -0.007 0.000 0.292 520 M C -1.230 175.110 176.300 0.068 0.000 1.081 520 M CA -0.545 54.771 55.300 0.027 0.000 0.919 520 M CB 2.150 34.874 32.600 0.207 0.000 1.634 520 M HN 0.370 nan 8.290 nan 0.000 0.451 521 V N 1.233 121.161 119.914 0.023 0.000 2.487 521 V HA 0.777 4.893 4.120 -0.007 0.000 0.298 521 V C -0.304 175.737 176.094 -0.089 0.000 1.028 521 V CA -0.427 61.867 62.300 -0.009 0.000 0.860 521 V CB 1.826 33.632 31.823 -0.029 0.000 0.991 521 V HN 0.962 nan 8.190 nan 0.000 0.427 522 T N 2.209 116.663 114.554 -0.166 0.000 2.754 522 T HA 0.455 4.801 4.350 -0.007 0.000 0.296 522 T C -1.189 173.402 174.700 -0.181 0.000 1.205 522 T CA -0.483 61.461 62.100 -0.259 0.000 1.009 522 T CB 1.941 70.487 68.868 -0.535 0.000 1.368 522 T HN 0.698 nan 8.240 nan 0.000 0.509 523 D N 1.039 121.342 120.400 -0.161 0.000 2.358 523 D HA 0.437 5.073 4.640 -0.007 0.000 0.244 523 D C -0.260 175.985 176.300 -0.092 0.000 1.163 523 D CA -0.355 53.587 54.000 -0.098 0.000 0.945 523 D CB 0.364 41.119 40.800 -0.076 0.000 1.152 523 D HN 0.135 nan 8.370 nan 0.000 0.451 524 L N 1.983 123.181 121.223 -0.042 0.000 2.426 524 L HA 0.300 4.636 4.340 -0.007 0.000 0.271 524 L C -1.587 175.270 176.870 -0.022 0.000 1.169 524 L CA -1.341 53.489 54.840 -0.016 0.000 0.836 524 L CB -0.660 41.401 42.059 0.003 0.000 1.112 524 L HN 0.406 nan 8.230 nan 0.000 0.465 525 P HA 0.000 nan 4.420 nan 0.000 0.216 525 P CA 0.000 63.096 63.100 -0.007 0.000 0.800 525 P CB 0.000 31.706 31.700 0.011 0.000 0.726