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 1j4z_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 KKARVEAALH DATA SEQUENCE ATRAAVEEGV VAGGGVALIR VASKLADLRG QNADQNVGIK VALRAMEAPL DATA SEQUENCE RQIVLNCGEE PSVVANTVKG GDGNYGYNAA TEEYGNMIDM GILDPTKVTR DATA SEQUENCE SALQYAASVA GLMITTECMV TDLPK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.584 177.584 0.000 0.000 1.274 2 A CA 0.000 52.037 52.037 0.000 0.000 0.836 2 A CB 0.000 18.997 19.000 -0.004 0.000 0.831 3 A N 1.313 124.131 122.820 -0.002 0.000 2.547 3 A HA 0.383 4.703 4.320 0.000 0.000 0.269 3 A C 0.464 178.046 177.584 -0.005 0.000 1.041 3 A CA 0.692 52.728 52.037 -0.002 0.000 0.855 3 A CB -0.739 18.257 19.000 -0.007 0.000 0.934 3 A HN 0.553 nan 8.150 nan 0.000 0.521 4 K N 1.833 122.235 120.400 0.004 0.000 2.098 4 K HA 0.401 4.721 4.320 0.000 0.000 0.244 4 K C -0.517 176.086 176.600 0.005 0.000 1.014 4 K CA -0.617 55.675 56.287 0.008 0.000 0.917 4 K CB 0.815 33.330 32.500 0.025 0.000 1.072 4 K HN 0.728 nan 8.250 nan 0.000 0.477 5 D N 0.193 120.603 120.400 0.015 0.000 2.350 5 D HA 0.421 5.061 4.640 0.000 0.000 0.245 5 D C -1.490 174.868 176.300 0.097 0.000 1.036 5 D CA -0.699 53.316 54.000 0.025 0.000 0.848 5 D CB 1.495 42.276 40.800 -0.032 0.000 1.307 5 D HN 0.051 nan 8.370 nan 0.000 0.469 6 V N 3.719 123.641 119.914 0.014 0.000 2.686 6 V HA 0.460 4.580 4.120 0.000 0.000 0.306 6 V C -0.276 175.576 176.094 -0.403 0.000 1.065 6 V CA -0.750 61.464 62.300 -0.144 0.000 0.894 6 V CB 2.075 33.773 31.823 -0.208 0.000 1.004 6 V HN 0.463 nan 8.190 nan 0.000 0.424 7 K N 3.364 123.444 120.400 -0.534 0.000 2.375 7 K HA 0.819 5.139 4.320 0.000 0.000 0.249 7 K C -1.747 174.464 176.600 -0.649 0.000 0.942 7 K CA -0.503 55.424 56.287 -0.601 0.000 0.806 7 K CB 2.389 34.659 32.500 -0.383 0.000 1.227 7 K HN 0.445 nan 8.250 nan 0.000 0.430 8 F N -0.230 119.670 119.950 -0.083 0.000 2.620 8 F HA 0.593 5.120 4.527 0.000 0.000 0.320 8 F C 0.875 176.637 175.800 -0.062 0.000 1.069 8 F CA -0.431 57.525 58.000 -0.074 0.000 0.953 8 F CB 1.297 40.272 39.000 -0.042 0.000 1.322 8 F HN 0.767 nan 8.300 nan 0.000 0.479 9 G N 1.347 110.246 108.800 0.165 0.000 2.601 9 G HA2 -0.333 3.627 3.960 0.000 0.000 0.261 9 G HA3 -0.333 3.627 3.960 0.000 0.000 0.261 9 G C 0.797 175.713 174.900 0.027 0.000 1.289 9 G CA 0.386 45.530 45.100 0.073 0.000 0.920 9 G HN 0.832 nan 8.290 nan 0.000 0.571 10 N N 0.252 118.963 118.700 0.020 0.000 2.100 10 N HA -0.281 4.459 4.740 0.000 0.000 0.199 10 N C 1.732 177.238 175.510 -0.008 0.000 1.017 10 N CA 2.303 55.357 53.050 0.006 0.000 0.890 10 N CB -0.393 38.100 38.487 0.011 0.000 1.080 10 N HN 0.697 nan 8.380 nan 0.000 0.525 11 D N 0.708 121.105 120.400 -0.005 0.000 2.303 11 D HA -0.265 4.375 4.640 0.000 0.000 0.190 11 D C 1.824 178.076 176.300 -0.080 0.000 1.011 11 D CA 1.904 55.890 54.000 -0.022 0.000 0.860 11 D CB -0.784 40.005 40.800 -0.019 0.000 0.961 11 D HN 0.441 nan 8.370 nan 0.000 0.453 12 A N -0.048 122.693 122.820 -0.131 0.000 2.032 12 A HA -0.255 4.065 4.320 0.000 0.000 0.221 12 A C 2.122 179.610 177.584 -0.159 0.000 1.165 12 A CA 1.916 53.811 52.037 -0.237 0.000 0.645 12 A CB -0.371 18.527 19.000 -0.170 0.000 0.807 12 A HN 0.187 nan 8.150 nan 0.000 0.453 13 R N -1.080 119.375 120.500 -0.076 0.000 2.062 13 R HA 0.014 4.354 4.340 0.000 0.000 0.218 13 R C 2.233 178.517 176.300 -0.026 0.000 1.161 13 R CA 1.099 57.172 56.100 -0.045 0.000 0.994 13 R CB -0.733 29.553 30.300 -0.023 0.000 0.888 13 R HN 0.504 nan 8.270 nan 0.000 0.442 14 V N 0.881 120.787 119.914 -0.014 0.000 2.370 14 V HA -0.294 3.826 4.120 0.000 0.000 0.252 14 V C 1.868 177.969 176.094 0.012 0.000 1.068 14 V CA 1.698 63.999 62.300 0.002 0.000 1.061 14 V CB -0.523 31.305 31.823 0.008 0.000 0.656 14 V HN 0.145 nan 8.190 nan 0.000 0.455 15 K N -0.085 120.322 120.400 0.013 0.000 2.002 15 K HA -0.022 4.298 4.320 0.000 0.000 0.209 15 K C 2.272 178.896 176.600 0.040 0.000 1.048 15 K CA 2.134 58.453 56.287 0.053 0.000 0.930 15 K CB -0.572 31.990 32.500 0.104 0.000 0.714 15 K HN 0.548 nan 8.250 nan 0.000 0.438 16 M N 0.486 120.089 119.600 0.005 0.000 2.080 16 M HA -0.215 4.265 4.480 0.000 0.000 0.260 16 M C 2.224 178.530 176.300 0.011 0.000 1.068 16 M CA 1.264 56.568 55.300 0.006 0.000 1.109 16 M CB -0.440 32.151 32.600 -0.016 0.000 1.342 16 M HN 0.072 nan 8.290 nan 0.000 0.405 17 L N 0.749 121.976 121.223 0.006 0.000 1.932 17 L HA -0.221 4.119 4.340 0.000 0.000 0.217 17 L C 2.431 179.307 176.870 0.011 0.000 1.077 17 L CA 2.109 56.953 54.840 0.007 0.000 0.765 17 L CB -1.030 41.032 42.059 0.005 0.000 0.888 17 L HN 0.159 nan 8.230 nan 0.000 0.433 18 R N 0.323 120.832 120.500 0.014 0.000 2.174 18 R HA -0.151 4.189 4.340 0.000 0.000 0.253 18 R C 2.098 178.409 176.300 0.018 0.000 1.165 18 R CA 1.869 57.979 56.100 0.016 0.000 0.984 18 R CB -1.567 28.746 30.300 0.021 0.000 0.873 18 R HN 0.639 nan 8.270 nan 0.000 0.456 19 G N -0.629 108.185 108.800 0.025 0.000 2.408 19 G HA2 -0.178 3.782 3.960 0.000 0.000 0.217 19 G HA3 -0.178 3.782 3.960 0.000 0.000 0.217 19 G C 1.418 176.328 174.900 0.017 0.000 1.150 19 G CA 1.015 46.131 45.100 0.026 0.000 0.776 19 G HN 0.379 nan 8.290 nan 0.000 0.542 20 V N -1.148 118.774 119.914 0.013 0.000 2.649 20 V HA 0.008 4.128 4.120 0.000 0.000 0.248 20 V C 2.188 178.286 176.094 0.006 0.000 1.054 20 V CA 1.624 63.929 62.300 0.009 0.000 1.073 20 V CB -0.606 31.221 31.823 0.007 0.000 0.699 20 V HN 0.131 nan 8.190 nan 0.000 0.463 21 N N 1.074 119.778 118.700 0.007 0.000 2.258 21 N HA -0.135 4.605 4.740 0.000 0.000 0.187 21 N C 1.649 177.161 175.510 0.003 0.000 1.012 21 N CA 1.713 54.766 53.050 0.004 0.000 0.870 21 N CB -0.447 38.043 38.487 0.005 0.000 0.977 21 N HN 0.527 nan 8.380 nan 0.000 0.434 22 V N 0.811 120.727 119.914 0.004 0.000 2.249 22 V HA -0.148 3.972 4.120 0.000 0.000 0.239 22 V C 2.345 178.439 176.094 -0.000 0.000 1.038 22 V CA 0.929 63.230 62.300 0.002 0.000 1.005 22 V CB -0.683 31.141 31.823 0.002 0.000 0.646 22 V HN 0.181 nan 8.190 nan 0.000 0.455 23 L N 0.707 121.931 121.223 0.000 0.000 2.103 23 L HA -0.229 4.111 4.340 0.000 0.000 0.215 23 L C 2.212 179.081 176.870 -0.002 0.000 1.080 23 L CA 2.545 57.384 54.840 -0.001 0.000 0.764 23 L CB -0.976 41.083 42.059 -0.001 0.000 0.890 23 L HN 0.292 nan 8.230 nan 0.000 0.435 24 A N -0.881 121.939 122.820 -0.000 0.000 1.824 24 A HA -0.164 4.156 4.320 0.000 0.000 0.215 24 A C 1.948 179.531 177.584 -0.002 0.000 1.244 24 A CA 1.343 53.380 52.037 -0.000 0.000 0.604 24 A CB -1.143 17.858 19.000 0.001 0.000 0.900 24 A HN 0.477 nan 8.150 nan 0.000 0.455 25 D N 0.253 120.652 120.400 -0.002 0.000 2.311 25 D HA -0.162 4.478 4.640 0.000 0.000 0.204 25 D C 1.546 177.844 176.300 -0.004 0.000 1.000 25 D CA 1.585 55.583 54.000 -0.003 0.000 0.910 25 D CB -0.262 40.537 40.800 -0.002 0.000 0.900 25 D HN 0.437 nan 8.370 nan 0.000 0.463 26 A N -0.472 122.346 122.820 -0.004 0.000 2.379 26 A HA 0.289 4.609 4.320 0.000 0.000 0.236 26 A C 1.652 179.233 177.584 -0.005 0.000 1.272 26 A CA -0.063 51.971 52.037 -0.005 0.000 0.886 26 A CB 0.597 19.594 19.000 -0.005 0.000 0.962 26 A HN 0.128 nan 8.150 nan 0.000 0.504 27 V N -0.783 119.128 119.914 -0.005 0.000 3.245 27 V HA -0.029 4.091 4.120 0.000 0.000 0.246 27 V C 1.642 177.733 176.094 -0.005 0.000 1.487 27 V CA 0.882 63.179 62.300 -0.005 0.000 1.154 27 V CB 0.053 31.873 31.823 -0.005 0.000 0.971 27 V HN 0.666 nan 8.190 nan 0.000 0.443 28 K N 2.243 122.641 120.400 -0.005 0.000 2.665 28 K HA 0.000 4.320 4.320 0.000 0.000 0.196 28 K C 1.240 177.835 176.600 -0.007 0.000 1.021 28 K CA 1.425 57.709 56.287 -0.005 0.000 1.066 28 K CB -0.180 32.316 32.500 -0.006 0.000 0.849 28 K HN 0.521 nan 8.250 nan 0.000 0.500 29 V N -2.619 117.292 119.914 -0.006 0.000 2.788 29 V HA -0.046 4.074 4.120 0.000 0.000 0.241 29 V C 2.147 178.238 176.094 -0.005 0.000 1.083 29 V CA 0.824 63.121 62.300 -0.006 0.000 1.103 29 V CB -0.368 31.452 31.823 -0.006 0.000 0.800 29 V HN 0.432 nan 8.190 nan 0.000 0.476 30 T N -0.516 114.035 114.554 -0.005 0.000 3.427 30 T HA 0.095 4.445 4.350 0.000 0.000 0.256 30 T C 0.444 175.142 174.700 -0.004 0.000 1.172 30 T CA 0.157 62.255 62.100 -0.004 0.000 1.018 30 T CB -1.044 67.821 68.868 -0.005 0.000 0.981 30 T HN 0.281 nan 8.240 nan 0.000 0.555 31 L N 2.225 123.445 121.223 -0.004 0.000 2.369 31 L HA 0.579 4.919 4.340 0.000 0.000 0.279 31 L C 0.983 177.851 176.870 -0.003 0.000 1.108 31 L CA 1.484 56.322 54.840 -0.004 0.000 0.852 31 L CB -0.363 41.692 42.059 -0.006 0.000 1.169 31 L HN 0.650 nan 8.230 nan 0.000 0.452 32 G N 5.016 113.816 108.800 -0.000 0.000 2.527 32 G HA2 -0.211 3.749 3.960 0.000 0.000 0.227 32 G HA3 -0.211 3.749 3.960 0.000 0.000 0.227 32 G C -2.018 172.884 174.900 0.003 0.000 1.291 32 G CA -0.083 45.019 45.100 0.003 0.000 0.904 32 G HN 0.579 nan 8.290 nan 0.000 0.577 33 P HA 0.211 nan 4.420 nan 0.000 0.221 33 P C 0.910 178.213 177.300 0.004 0.000 1.152 33 P CA 0.842 63.945 63.100 0.004 0.000 0.851 33 P CB 0.209 31.912 31.700 0.005 0.000 0.833 34 K N 1.114 121.518 120.400 0.007 0.000 2.596 34 K HA 0.274 4.594 4.320 0.000 0.000 0.211 34 K C 0.992 177.593 176.600 0.002 0.000 1.046 34 K CA -0.136 56.155 56.287 0.006 0.000 1.202 34 K CB -0.449 32.058 32.500 0.012 0.000 0.925 34 K HN 0.114 nan 8.250 nan 0.000 0.486 35 G N 1.368 110.168 108.800 0.001 0.000 2.483 35 G HA2 0.161 4.121 3.960 0.000 0.000 0.248 35 G HA3 0.161 4.121 3.960 0.000 0.000 0.248 35 G C 0.221 175.119 174.900 -0.002 0.000 1.248 35 G CA -0.470 44.629 45.100 -0.002 0.000 0.838 35 G HN 0.074 nan 8.290 nan 0.000 0.566 36 R N 0.859 121.357 120.500 -0.003 0.000 2.541 36 R HA 0.289 4.629 4.340 0.000 0.000 0.254 36 R C -0.279 176.020 176.300 -0.003 0.000 1.130 36 R CA -0.892 55.207 56.100 -0.003 0.000 1.152 36 R CB 0.010 30.308 30.300 -0.003 0.000 1.222 36 R HN 0.576 nan 8.270 nan 0.000 0.579 37 N N -1.101 117.597 118.700 -0.003 0.000 2.456 37 N HA 0.401 5.141 4.740 0.000 0.000 0.296 37 N C -1.152 174.356 175.510 -0.003 0.000 1.102 37 N CA -0.542 52.507 53.050 -0.003 0.000 0.924 37 N CB 1.805 40.291 38.487 -0.002 0.000 1.186 37 N HN 0.090 nan 8.380 nan 0.000 0.492 38 V N 1.817 121.729 119.914 -0.004 0.000 2.540 38 V HA 0.390 4.510 4.120 0.000 0.000 0.302 38 V C -0.546 175.545 176.094 -0.005 0.000 1.035 38 V CA -0.824 61.473 62.300 -0.005 0.000 0.873 38 V CB 1.780 33.600 31.823 -0.006 0.000 0.992 38 V HN 0.374 nan 8.190 nan 0.000 0.428 39 V N 6.197 126.108 119.914 -0.005 0.000 2.383 39 V HA 0.441 4.561 4.120 0.000 0.000 0.275 39 V C -0.086 176.004 176.094 -0.007 0.000 1.036 39 V CA -0.476 61.821 62.300 -0.005 0.000 0.889 39 V CB 1.262 33.083 31.823 -0.004 0.000 0.985 39 V HN 0.630 nan 8.190 nan 0.000 0.459 40 L N 3.573 124.791 121.223 -0.008 0.000 2.321 40 L HA 0.400 4.740 4.340 0.000 0.000 0.272 40 L C 0.174 177.037 176.870 -0.013 0.000 1.050 40 L CA -0.487 54.346 54.840 -0.011 0.000 0.893 40 L CB 0.798 42.850 42.059 -0.011 0.000 1.272 40 L HN 0.631 nan 8.230 nan 0.000 0.435 41 D N 3.088 123.479 120.400 -0.016 0.000 2.629 41 D HA -0.041 4.599 4.640 0.000 0.000 0.228 41 D C -0.026 176.257 176.300 -0.028 0.000 1.127 41 D CA 1.155 55.143 54.000 -0.019 0.000 0.855 41 D CB 0.897 41.683 40.800 -0.023 0.000 1.180 41 D HN 0.341 nan 8.370 nan 0.000 0.484 42 K N 0.853 121.236 120.400 -0.028 0.000 2.306 42 K HA 0.374 4.694 4.320 0.000 0.000 0.236 42 K C 0.996 177.555 176.600 -0.068 0.000 1.013 42 K CA -0.585 55.678 56.287 -0.039 0.000 0.857 42 K CB 1.265 33.758 32.500 -0.011 0.000 1.214 42 K HN 0.539 nan 8.250 nan 0.000 0.449 43 S N 0.691 116.310 115.700 -0.135 0.000 2.309 43 S HA 0.056 4.526 4.470 0.000 0.000 0.206 43 S C 0.470 174.961 174.600 -0.181 0.000 1.028 43 S CA 0.467 58.501 58.200 -0.276 0.000 0.972 43 S CB -0.347 62.521 63.200 -0.553 0.000 0.961 43 S HN 0.363 nan 8.310 nan 0.000 0.449 44 F N 3.173 123.122 119.950 -0.002 0.000 2.404 44 F HA 0.705 5.232 4.527 0.000 0.000 0.358 44 F C 1.244 177.043 175.800 -0.002 0.000 1.120 44 F CA 0.025 58.024 58.000 -0.002 0.000 1.144 44 F CB 0.535 39.534 39.000 -0.002 0.000 1.133 44 F HN 0.818 nan 8.300 nan 0.000 0.495 45 G N 1.352 110.264 108.800 0.186 0.000 2.352 45 G HA2 0.378 4.338 3.960 0.000 0.000 0.324 45 G HA3 0.378 4.338 3.960 0.000 0.000 0.324 45 G C -1.463 173.474 174.900 0.062 0.000 1.249 45 G CA -0.589 44.571 45.100 0.101 0.000 1.053 45 G HN 0.897 nan 8.290 nan 0.000 0.492 46 A N 0.539 123.384 122.820 0.042 0.000 2.304 46 A HA 0.865 5.185 4.320 0.000 0.000 0.301 46 A C -1.573 176.022 177.584 0.019 0.000 1.132 46 A CA -0.733 51.320 52.037 0.027 0.000 0.819 46 A CB 0.133 19.146 19.000 0.021 0.000 1.094 46 A HN 0.675 nan 8.150 nan 0.000 0.492 47 P HA 0.145 nan 4.420 nan 0.000 0.270 47 P C -0.247 177.056 177.300 0.005 0.000 1.216 47 P CA 0.370 63.472 63.100 0.004 0.000 0.788 47 P CB 0.331 32.033 31.700 0.002 0.000 0.883 48 T N 1.574 116.129 114.554 0.001 0.000 2.797 48 T HA 0.564 4.914 4.350 0.000 0.000 0.279 48 T C 0.035 174.735 174.700 -0.000 0.000 0.991 48 T CA -0.351 61.750 62.100 0.002 0.000 0.979 48 T CB 0.291 69.159 68.868 0.000 0.000 0.943 48 T HN 0.154 nan 8.240 nan 0.000 0.444 49 I N 2.565 123.135 120.570 0.001 0.000 2.362 49 I HA 0.594 4.764 4.170 0.000 0.000 0.289 49 I C 0.357 176.474 176.117 -0.001 0.000 0.994 49 I CA -0.506 60.793 61.300 -0.000 0.000 1.158 49 I CB 1.810 39.811 38.000 0.001 0.000 1.315 49 I HN 0.519 nan 8.210 nan 0.000 0.451 50 T N 4.158 118.711 114.554 -0.002 0.000 2.762 50 T HA 0.413 4.763 4.350 0.000 0.000 0.301 50 T C -0.359 174.339 174.700 -0.003 0.000 1.299 50 T CA -0.560 61.538 62.100 -0.003 0.000 1.005 50 T CB 1.822 70.688 68.868 -0.003 0.000 1.377 50 T HN 0.680 nan 8.240 nan 0.000 0.504 51 K N 0.809 121.207 120.400 -0.004 0.000 2.564 51 K HA 0.213 4.533 4.320 0.000 0.000 0.201 51 K C -0.895 175.702 176.600 -0.005 0.000 1.086 51 K CA -0.260 56.025 56.287 -0.004 0.000 1.062 51 K CB 0.627 33.125 32.500 -0.003 0.000 0.849 51 K HN 0.358 nan 8.250 nan 0.000 0.529 52 D N 0.847 121.243 120.400 -0.006 0.000 2.483 52 D HA 0.092 4.732 4.640 0.000 0.000 0.220 52 D C 1.311 177.605 176.300 -0.009 0.000 1.173 52 D CA -0.098 53.898 54.000 -0.008 0.000 0.964 52 D CB 0.697 41.492 40.800 -0.009 0.000 1.046 52 D HN 0.278 nan 8.370 nan 0.000 0.517 53 G N 2.062 110.857 108.800 -0.008 0.000 2.605 53 G HA2 -0.269 3.691 3.960 0.000 0.000 0.222 53 G HA3 -0.269 3.691 3.960 0.000 0.000 0.222 53 G C 1.434 176.328 174.900 -0.010 0.000 1.092 53 G CA 0.877 45.972 45.100 -0.008 0.000 0.730 53 G HN 0.472 nan 8.290 nan 0.000 0.588 54 V N 0.475 120.382 119.914 -0.012 0.000 2.302 54 V HA -0.120 4.000 4.120 0.000 0.000 0.243 54 V C 2.980 179.065 176.094 -0.014 0.000 1.036 54 V CA 2.108 64.399 62.300 -0.015 0.000 1.020 54 V CB -0.533 31.279 31.823 -0.019 0.000 0.657 54 V HN 0.362 nan 8.190 nan 0.000 0.453 55 S N -0.112 115.581 115.700 -0.012 0.000 2.399 55 S HA -0.137 4.333 4.470 0.000 0.000 0.231 55 S C 1.960 176.553 174.600 -0.011 0.000 1.022 55 S CA 1.235 59.429 58.200 -0.011 0.000 0.983 55 S CB -0.102 63.093 63.200 -0.009 0.000 0.803 55 S HN 0.357 nan 8.310 nan 0.000 0.480 56 V N 1.596 121.504 119.914 -0.010 0.000 2.515 56 V HA -0.134 3.986 4.120 0.000 0.000 0.250 56 V C 2.454 178.542 176.094 -0.011 0.000 1.058 56 V CA 1.466 63.760 62.300 -0.010 0.000 1.064 56 V CB -1.032 30.786 31.823 -0.009 0.000 0.675 56 V HN 0.519 nan 8.190 nan 0.000 0.461 57 A N -0.154 122.659 122.820 -0.012 0.000 1.825 57 A HA -0.198 4.122 4.320 0.000 0.000 0.214 57 A C 2.330 179.906 177.584 -0.014 0.000 1.206 57 A CA 1.651 53.680 52.037 -0.012 0.000 0.609 57 A CB -0.669 18.323 19.000 -0.014 0.000 0.851 57 A HN 0.378 nan 8.150 nan 0.000 0.445 58 R N -0.273 120.218 120.500 -0.015 0.000 2.196 58 R HA -0.193 4.147 4.340 0.000 0.000 0.259 58 R C 1.047 177.338 176.300 -0.016 0.000 1.154 58 R CA 1.752 57.842 56.100 -0.016 0.000 0.976 58 R CB -0.359 29.932 30.300 -0.016 0.000 0.888 58 R HN 0.520 nan 8.270 nan 0.000 0.453 59 E N 0.100 120.291 120.200 -0.015 0.000 2.416 59 E HA 0.052 4.402 4.350 0.000 0.000 0.189 59 E C 0.176 176.767 176.600 -0.015 0.000 1.091 59 E CA 0.211 56.602 56.400 -0.016 0.000 0.889 59 E CB 0.134 29.824 29.700 -0.017 0.000 1.015 59 E HN 0.232 nan 8.360 nan 0.000 0.479 60 I N 1.010 121.572 120.570 -0.014 0.000 2.437 60 I HA 0.308 4.478 4.170 0.000 0.000 0.298 60 I C 0.179 176.290 176.117 -0.011 0.000 0.984 60 I CA -0.346 60.947 61.300 -0.012 0.000 1.214 60 I CB 1.464 39.459 38.000 -0.009 0.000 1.365 60 I HN -0.022 nan 8.210 nan 0.000 0.469 61 E N 6.314 126.507 120.200 -0.011 0.000 3.397 61 E HA 0.253 4.603 4.350 0.000 0.000 0.380 61 E C -1.899 174.694 176.600 -0.011 0.000 0.989 61 E CA -0.402 55.992 56.400 -0.010 0.000 0.783 61 E CB 1.038 30.730 29.700 -0.014 0.000 1.334 61 E HN 0.442 nan 8.360 nan 0.000 0.457 62 L N 2.672 123.891 121.223 -0.007 0.000 2.488 62 L HA 0.412 4.752 4.340 0.000 0.000 0.249 62 L C 1.670 178.529 176.870 -0.017 0.000 1.151 62 L CA -0.456 54.379 54.840 -0.009 0.000 0.806 62 L CB 0.572 42.630 42.059 -0.001 0.000 1.261 62 L HN 0.730 nan 8.230 nan 0.000 0.484 63 E N 0.268 120.456 120.200 -0.021 0.000 2.022 63 E HA -0.154 4.196 4.350 0.000 0.000 0.190 63 E C 0.433 177.004 176.600 -0.048 0.000 0.973 63 E CA 0.105 56.485 56.400 -0.033 0.000 0.816 63 E CB 0.122 29.803 29.700 -0.032 0.000 0.781 63 E HN 0.687 nan 8.360 nan 0.000 0.456 64 D N 1.331 121.704 120.400 -0.045 0.000 2.433 64 D HA -0.111 4.529 4.640 0.000 0.000 0.274 64 D C 0.655 176.907 176.300 -0.080 0.000 1.344 64 D CA 0.172 54.130 54.000 -0.071 0.000 0.989 64 D CB 0.554 41.335 40.800 -0.031 0.000 1.116 64 D HN 0.121 nan 8.370 nan 0.000 0.533 65 K N 3.398 123.700 120.400 -0.162 0.000 2.184 65 K HA -0.230 4.090 4.320 0.000 0.000 0.210 65 K C 1.691 178.281 176.600 -0.018 0.000 1.048 65 K CA 1.360 57.553 56.287 -0.157 0.000 0.931 65 K CB -0.356 31.967 32.500 -0.296 0.000 0.718 65 K HN 0.466 nan 8.250 nan 0.000 0.465 66 F N 1.343 121.280 119.950 -0.022 0.000 2.094 66 F HA -0.012 4.515 4.527 0.000 0.000 0.291 66 F C 2.462 178.253 175.800 -0.016 0.000 1.109 66 F CA 0.575 58.562 58.000 -0.021 0.000 1.221 66 F CB -1.121 37.864 39.000 -0.026 0.000 1.014 66 F HN 0.083 nan 8.300 nan 0.000 0.473 67 E N 0.289 120.603 120.200 0.190 0.000 2.108 67 E HA -0.353 3.997 4.350 0.000 0.000 0.203 67 E C 1.881 178.523 176.600 0.071 0.000 1.022 67 E CA 1.863 58.321 56.400 0.097 0.000 0.823 67 E CB -0.670 29.065 29.700 0.058 0.000 0.744 67 E HN 0.412 nan 8.360 nan 0.000 0.456 68 N N 0.553 119.289 118.700 0.059 0.000 2.061 68 N HA -0.191 4.549 4.740 0.000 0.000 0.193 68 N C 1.907 177.445 175.510 0.047 0.000 1.030 68 N CA 1.560 54.632 53.050 0.037 0.000 0.856 68 N CB -0.060 38.438 38.487 0.019 0.000 1.023 68 N HN 0.087 nan 8.380 nan 0.000 0.424 69 M N -0.426 119.223 119.600 0.081 0.000 2.082 69 M HA -0.139 4.341 4.480 0.000 0.000 0.258 69 M C 2.194 178.522 176.300 0.046 0.000 1.069 69 M CA 1.898 57.244 55.300 0.076 0.000 1.102 69 M CB -0.814 31.863 32.600 0.128 0.000 1.336 69 M HN 0.422 nan 8.290 nan 0.000 0.404 70 G N -0.218 108.609 108.800 0.045 0.000 2.524 70 G HA2 -0.158 3.802 3.960 0.000 0.000 0.215 70 G HA3 -0.158 3.802 3.960 0.000 0.000 0.215 70 G C 1.532 176.442 174.900 0.017 0.000 1.239 70 G CA 1.000 46.114 45.100 0.024 0.000 0.798 70 G HN 0.563 nan 8.290 nan 0.000 0.557 71 A N -0.601 122.230 122.820 0.019 0.000 2.148 71 A HA -0.109 4.211 4.320 0.000 0.000 0.222 71 A C 2.266 179.854 177.584 0.006 0.000 1.161 71 A CA 1.962 54.006 52.037 0.011 0.000 0.662 71 A CB -0.247 18.760 19.000 0.011 0.000 0.799 71 A HN 0.384 nan 8.150 nan 0.000 0.466 72 Q N -1.443 118.362 119.800 0.010 0.000 2.408 72 Q HA 0.153 4.493 4.340 0.000 0.000 0.205 72 Q C 1.870 177.869 176.000 -0.002 0.000 0.919 72 Q CA 0.588 56.393 55.803 0.004 0.000 0.932 72 Q CB 0.030 28.773 28.738 0.009 0.000 1.058 72 Q HN 0.827 nan 8.270 nan 0.000 0.517 73 M N -0.775 118.826 119.600 0.001 0.000 2.224 73 M HA -0.079 4.401 4.480 0.000 0.000 0.253 73 M C 2.213 178.506 176.300 -0.012 0.000 1.115 73 M CA 0.922 56.220 55.300 -0.005 0.000 1.168 73 M CB -0.746 31.855 32.600 0.001 0.000 1.288 73 M HN 0.036 nan 8.290 nan 0.000 0.446 74 V N 1.118 121.029 119.914 -0.005 0.000 2.370 74 V HA -0.335 3.785 4.120 0.000 0.000 0.252 74 V C 2.188 178.272 176.094 -0.017 0.000 1.068 74 V CA 2.518 64.814 62.300 -0.006 0.000 1.061 74 V CB -0.707 31.117 31.823 0.002 0.000 0.656 74 V HN 0.555 nan 8.190 nan 0.000 0.455 75 K N -0.679 119.711 120.400 -0.016 0.000 2.057 75 K HA -0.214 4.106 4.320 0.000 0.000 0.207 75 K C 2.326 178.904 176.600 -0.038 0.000 1.049 75 K CA 1.798 58.072 56.287 -0.022 0.000 0.931 75 K CB -0.295 32.195 32.500 -0.016 0.000 0.714 75 K HN 0.572 nan 8.250 nan 0.000 0.440 76 E N 0.446 120.622 120.200 -0.040 0.000 2.208 76 E HA -0.118 4.232 4.350 0.000 0.000 0.193 76 E C 1.865 178.406 176.600 -0.098 0.000 0.988 76 E CA 0.609 56.975 56.400 -0.057 0.000 0.828 76 E CB 0.140 29.815 29.700 -0.042 0.000 0.763 76 E HN 0.190 nan 8.360 nan 0.000 0.478 77 V N 0.470 120.323 119.914 -0.102 0.000 2.379 77 V HA -0.091 4.029 4.120 0.000 0.000 0.243 77 V C 2.286 178.237 176.094 -0.238 0.000 1.035 77 V CA 1.600 63.790 62.300 -0.184 0.000 1.035 77 V CB -0.277 31.483 31.823 -0.104 0.000 0.673 77 V HN 0.285 nan 8.190 nan 0.000 0.457 78 A N 0.612 123.366 122.820 -0.111 0.000 1.917 78 A HA -0.278 4.042 4.320 0.000 0.000 0.219 78 A C 2.530 180.054 177.584 -0.100 0.000 1.182 78 A CA 2.814 54.810 52.037 -0.068 0.000 0.633 78 A CB -1.225 17.760 19.000 -0.024 0.000 0.819 78 A HN 0.920 nan 8.150 nan 0.000 0.448 79 S N -0.141 115.497 115.700 -0.103 0.000 2.441 79 S HA -0.253 4.217 4.470 0.000 0.000 0.242 79 S C 1.703 176.227 174.600 -0.126 0.000 1.018 79 S CA 1.785 59.930 58.200 -0.091 0.000 0.988 79 S CB -0.446 62.707 63.200 -0.078 0.000 0.778 79 S HN 0.663 nan 8.310 nan 0.000 0.498 80 K N 1.180 121.428 120.400 -0.252 0.000 2.103 80 K HA 0.202 4.522 4.320 0.000 0.000 0.204 80 K C 2.610 179.132 176.600 -0.130 0.000 1.052 80 K CA 0.889 56.973 56.287 -0.338 0.000 0.945 80 K CB -0.493 31.497 32.500 -0.850 0.000 0.722 80 K HN 0.482 nan 8.250 nan 0.000 0.443 81 A N 1.898 124.699 122.820 -0.032 0.000 1.883 81 A HA -0.270 4.050 4.320 0.000 0.000 0.217 81 A C 1.929 179.571 177.584 0.097 0.000 1.186 81 A CA 2.106 54.266 52.037 0.206 0.000 0.624 81 A CB -0.812 18.305 19.000 0.196 0.000 0.822 81 A HN 0.307 nan 8.150 nan 0.000 0.444 82 N N 0.012 118.728 118.700 0.027 0.000 2.104 82 N HA -0.160 4.580 4.740 0.000 0.000 0.190 82 N C 1.230 176.740 175.510 -0.000 0.000 1.024 82 N CA 1.697 54.746 53.050 -0.001 0.000 0.853 82 N CB -0.212 38.259 38.487 -0.027 0.000 1.008 82 N HN 0.432 nan 8.380 nan 0.000 0.424 83 D N -0.516 119.886 120.400 0.003 0.000 2.178 83 D HA -0.113 4.527 4.640 0.000 0.000 0.201 83 D C 1.559 177.890 176.300 0.052 0.000 0.980 83 D CA 1.175 55.182 54.000 0.012 0.000 0.842 83 D CB -0.164 40.631 40.800 -0.008 0.000 0.948 83 D HN 0.434 nan 8.370 nan 0.000 0.472 84 A N 0.903 123.775 122.820 0.086 0.000 1.859 84 A HA 0.312 4.632 4.320 0.000 0.000 0.212 84 A C 2.142 179.782 177.584 0.094 0.000 1.238 84 A CA 1.356 53.454 52.037 0.102 0.000 0.613 84 A CB -0.752 18.336 19.000 0.147 0.000 0.904 84 A HN 0.199 nan 8.150 nan 0.000 0.457 85 A N -1.723 121.149 122.820 0.087 0.000 1.833 85 A HA 0.398 4.718 4.320 0.000 0.000 0.215 85 A C 1.842 179.475 177.584 0.082 0.000 1.275 85 A CA 2.221 54.304 52.037 0.077 0.000 0.602 85 A CB -0.878 18.158 19.000 0.060 0.000 0.929 85 A HN 1.661 nan 8.150 nan 0.000 0.462 86 G N -2.301 106.514 108.800 0.025 0.000 4.362 86 G HA2 0.314 4.274 3.960 0.000 0.000 0.220 86 G HA3 0.314 4.274 3.960 0.000 0.000 0.220 86 G C -0.375 174.492 174.900 -0.056 0.000 0.795 86 G CA 0.735 45.801 45.100 -0.056 0.000 0.920 86 G HN 0.782 nan 8.290 nan 0.000 0.715 87 D N -2.803 117.590 120.400 -0.011 0.000 2.851 87 D HA 0.523 5.163 4.640 0.000 0.000 0.339 87 D C 1.181 177.490 176.300 0.015 0.000 1.347 87 D CA 1.065 55.061 54.000 -0.006 0.000 0.888 87 D CB 0.336 41.134 40.800 -0.003 0.000 1.431 87 D HN 1.184 nan 8.370 nan 0.000 0.509 88 G N -1.014 107.795 108.800 0.015 0.000 2.308 88 G HA2 -0.331 3.629 3.960 0.000 0.000 0.221 88 G HA3 -0.331 3.629 3.960 0.000 0.000 0.221 88 G C 1.383 176.299 174.900 0.028 0.000 1.032 88 G CA 1.159 46.275 45.100 0.028 0.000 0.623 88 G HN 1.245 nan 8.290 nan 0.000 0.506 89 T N -0.672 113.894 114.554 0.019 0.000 2.649 89 T HA -0.233 4.117 4.350 0.000 0.000 0.268 89 T C 2.221 176.925 174.700 0.008 0.000 1.036 89 T CA 3.170 65.276 62.100 0.010 0.000 1.157 89 T CB -1.187 67.677 68.868 -0.007 0.000 0.861 89 T HN 0.667 nan 8.240 nan 0.000 0.445 90 T N 1.422 115.979 114.554 0.004 0.000 2.867 90 T HA -0.057 4.293 4.350 0.000 0.000 0.268 90 T C 2.225 176.929 174.700 0.007 0.000 1.057 90 T CA 1.743 63.845 62.100 0.003 0.000 1.136 90 T CB -0.783 68.085 68.868 -0.000 0.000 0.874 90 T HN 0.648 nan 8.240 nan 0.000 0.466 91 T N 2.078 116.640 114.554 0.012 0.000 2.732 91 T HA 0.101 4.451 4.350 0.000 0.000 0.261 91 T C 2.509 177.222 174.700 0.022 0.000 1.040 91 T CA 0.909 63.018 62.100 0.015 0.000 1.145 91 T CB -0.689 68.189 68.868 0.018 0.000 0.866 91 T HN 0.402 nan 8.240 nan 0.000 0.427 92 A N 2.028 124.868 122.820 0.034 0.000 1.869 92 A HA -0.230 4.090 4.320 0.000 0.000 0.218 92 A C 2.566 180.169 177.584 0.031 0.000 1.203 92 A CA 2.571 54.636 52.037 0.047 0.000 0.638 92 A CB -1.676 17.365 19.000 0.068 0.000 0.831 92 A HN 0.479 nan 8.150 nan 0.000 0.450 93 T N -0.764 113.802 114.554 0.020 0.000 2.653 93 T HA -0.198 4.152 4.350 0.000 0.000 0.268 93 T C 1.829 176.535 174.700 0.010 0.000 1.035 93 T CA 1.852 63.959 62.100 0.011 0.000 1.154 93 T CB -0.717 68.153 68.868 0.004 0.000 0.862 93 T HN 0.410 nan 8.240 nan 0.000 0.441 94 V N 0.523 120.442 119.914 0.009 0.000 2.667 94 V HA 0.019 4.139 4.120 0.000 0.000 0.252 94 V C 2.060 178.159 176.094 0.007 0.000 1.065 94 V CA 1.238 63.542 62.300 0.005 0.000 1.083 94 V CB -0.488 31.337 31.823 0.002 0.000 0.692 94 V HN 0.479 nan 8.190 nan 0.000 0.468 95 L N 0.035 121.266 121.223 0.013 0.000 2.023 95 L HA 0.025 4.365 4.340 0.000 0.000 0.205 95 L C 2.878 179.757 176.870 0.015 0.000 1.073 95 L CA 1.537 56.386 54.840 0.014 0.000 0.745 95 L CB -0.933 41.139 42.059 0.021 0.000 0.900 95 L HN 0.399 nan 8.230 nan 0.000 0.435 96 A N -0.474 122.358 122.820 0.020 0.000 1.869 96 A HA -0.361 3.959 4.320 0.000 0.000 0.218 96 A C 2.215 179.807 177.584 0.013 0.000 1.203 96 A CA 2.293 54.342 52.037 0.020 0.000 0.638 96 A CB -0.968 18.046 19.000 0.022 0.000 0.831 96 A HN 0.518 nan 8.150 nan 0.000 0.450 97 Q N -0.744 119.062 119.800 0.010 0.000 2.082 97 Q HA -0.303 4.037 4.340 0.000 0.000 0.211 97 Q C 2.297 178.300 176.000 0.005 0.000 1.002 97 Q CA 2.481 58.288 55.803 0.006 0.000 0.868 97 Q CB -0.433 28.308 28.738 0.004 0.000 0.931 97 Q HN 0.654 nan 8.270 nan 0.000 0.414 98 A N 0.521 123.344 122.820 0.005 0.000 1.908 98 A HA -0.202 4.118 4.320 0.000 0.000 0.218 98 A C 2.001 179.588 177.584 0.004 0.000 1.181 98 A CA 1.735 53.774 52.037 0.003 0.000 0.627 98 A CB -0.710 18.291 19.000 0.003 0.000 0.818 98 A HN 0.483 nan 8.150 nan 0.000 0.445 99 I N -0.335 120.239 120.570 0.007 0.000 2.133 99 I HA -0.234 3.936 4.170 0.000 0.000 0.238 99 I C 2.321 178.442 176.117 0.006 0.000 1.074 99 I CA 1.428 62.732 61.300 0.007 0.000 1.342 99 I CB -0.541 37.465 38.000 0.010 0.000 1.053 99 I HN 0.264 nan 8.210 nan 0.000 0.404 100 I N 0.843 121.417 120.570 0.007 0.000 2.194 100 I HA -0.314 3.856 4.170 0.000 0.000 0.246 100 I C 2.569 178.688 176.117 0.004 0.000 1.093 100 I CA 1.830 63.133 61.300 0.005 0.000 1.355 100 I CB -0.941 37.063 38.000 0.006 0.000 1.046 100 I HN 0.322 nan 8.210 nan 0.000 0.413 101 T N -0.151 114.405 114.554 0.004 0.000 2.788 101 T HA -0.139 4.211 4.350 0.000 0.000 0.268 101 T C 1.784 176.485 174.700 0.002 0.000 1.044 101 T CA 1.172 63.273 62.100 0.003 0.000 1.139 101 T CB -0.126 68.743 68.868 0.002 0.000 0.867 101 T HN 0.302 nan 8.240 nan 0.000 0.454 102 E N 0.354 120.555 120.200 0.002 0.000 2.318 102 E HA 0.141 4.491 4.350 0.000 0.000 0.193 102 E C 2.395 178.996 176.600 0.002 0.000 0.998 102 E CA 0.412 56.813 56.400 0.002 0.000 0.859 102 E CB -0.418 29.283 29.700 0.001 0.000 0.812 102 E HN 0.528 nan 8.360 nan 0.000 0.492 103 G N 1.735 110.536 108.800 0.002 0.000 2.505 103 G HA2 -0.208 3.752 3.960 0.000 0.000 0.214 103 G HA3 -0.208 3.752 3.960 0.000 0.000 0.214 103 G C 1.623 176.523 174.900 0.001 0.000 1.237 103 G CA 0.454 45.555 45.100 0.002 0.000 0.802 103 G HN 0.187 nan 8.290 nan 0.000 0.549 104 L N 0.345 121.568 121.223 0.001 0.000 2.263 104 L HA -0.076 4.264 4.340 0.000 0.000 0.216 104 L C 2.722 179.593 176.870 0.001 0.000 1.111 104 L CA 1.266 56.106 54.840 0.000 0.000 0.773 104 L CB -0.360 41.699 42.059 -0.000 0.000 0.906 104 L HN 0.248 nan 8.230 nan 0.000 0.439 105 K N 0.250 120.651 120.400 0.001 0.000 2.288 105 K HA -0.078 4.242 4.320 0.000 0.000 0.201 105 K C 2.086 178.687 176.600 0.001 0.000 1.048 105 K CA 0.924 57.212 56.287 0.001 0.000 0.956 105 K CB 0.109 32.610 32.500 0.001 0.000 0.746 105 K HN 0.300 nan 8.250 nan 0.000 0.461 106 A N 0.178 122.998 122.820 0.001 0.000 1.862 106 A HA -0.014 4.306 4.320 0.000 0.000 0.211 106 A C 2.092 179.676 177.584 0.000 0.000 1.220 106 A CA 0.750 52.787 52.037 0.000 0.000 0.616 106 A CB -0.615 18.386 19.000 0.000 0.000 0.878 106 A HN 0.065 nan 8.150 nan 0.000 0.453 107 V N 0.491 120.405 119.914 -0.000 0.000 2.222 107 V HA -0.365 3.755 4.120 0.000 0.000 0.252 107 V C 2.965 179.058 176.094 -0.000 0.000 1.060 107 V CA 2.386 64.685 62.300 -0.001 0.000 1.027 107 V CB -1.304 30.518 31.823 -0.001 0.000 0.644 107 V HN 0.607 nan 8.190 nan 0.000 0.448 108 A N -0.673 122.147 122.820 0.001 0.000 2.225 108 A HA 0.088 4.408 4.320 0.000 0.000 0.215 108 A C 2.124 179.709 177.584 0.002 0.000 1.164 108 A CA 1.603 53.641 52.037 0.002 0.000 0.710 108 A CB -0.541 18.460 19.000 0.002 0.000 0.780 108 A HN 0.665 nan 8.150 nan 0.000 0.473 109 A N -2.125 120.696 122.820 0.001 0.000 2.195 109 A HA 0.446 4.766 4.320 0.000 0.000 0.210 109 A C 1.617 179.201 177.584 0.000 0.000 1.165 109 A CA 1.192 53.229 52.037 0.001 0.000 0.806 109 A CB -0.329 18.672 19.000 0.001 0.000 0.847 109 A HN 1.680 nan 8.150 nan 0.000 0.482 110 G N -1.981 106.819 108.800 -0.000 0.000 2.183 110 G HA2 -0.133 3.827 3.960 0.000 0.000 0.168 110 G HA3 -0.133 3.827 3.960 0.000 0.000 0.168 110 G C 0.063 174.962 174.900 -0.002 0.000 1.008 110 G CA 0.028 45.127 45.100 -0.001 0.000 0.677 110 G HN 0.280 nan 8.290 nan 0.000 0.498 111 M N 0.763 120.362 119.600 -0.002 0.000 2.368 111 M HA 0.377 4.857 4.480 0.000 0.000 0.311 111 M C 0.526 176.824 176.300 -0.003 0.000 1.168 111 M CA -0.805 54.494 55.300 -0.002 0.000 1.044 111 M CB 0.831 33.430 32.600 -0.002 0.000 1.506 111 M HN 0.144 nan 8.290 nan 0.000 0.475 112 N N 1.680 120.378 118.700 -0.004 0.000 2.475 112 N HA 0.117 4.857 4.740 0.000 0.000 0.267 112 N C -2.274 173.234 175.510 -0.004 0.000 1.169 112 N CA -1.232 51.815 53.050 -0.005 0.000 0.947 112 N CB 1.313 39.797 38.487 -0.005 0.000 1.061 112 N HN 0.251 nan 8.380 nan 0.000 0.466 113 P HA -0.056 nan 4.420 nan 0.000 0.214 113 P C 1.750 179.048 177.300 -0.003 0.000 1.162 113 P CA 1.185 64.283 63.100 -0.004 0.000 0.879 113 P CB 0.182 31.879 31.700 -0.005 0.000 0.786 114 M N -0.584 119.014 119.600 -0.005 0.000 2.260 114 M HA -0.158 4.322 4.480 0.000 0.000 0.261 114 M C 1.167 177.465 176.300 -0.003 0.000 1.066 114 M CA 1.658 56.956 55.300 -0.004 0.000 1.082 114 M CB -1.460 31.136 32.600 -0.006 0.000 1.388 114 M HN 0.005 nan 8.290 nan 0.000 0.419 115 D N -0.082 120.316 120.400 -0.003 0.000 2.144 115 D HA 0.023 4.662 4.640 0.000 0.000 0.207 115 D C 2.239 178.538 176.300 -0.001 0.000 0.970 115 D CA 0.724 54.723 54.000 -0.002 0.000 0.853 115 D CB -0.205 40.594 40.800 -0.003 0.000 1.007 115 D HN 0.297 nan 8.370 nan 0.000 0.469 116 L N 1.020 122.242 121.223 -0.001 0.000 2.089 116 L HA -0.223 4.117 4.340 0.000 0.000 0.213 116 L C 2.469 179.340 176.870 0.001 0.000 1.079 116 L CA 1.241 56.081 54.840 -0.000 0.000 0.758 116 L CB -0.380 41.679 42.059 -0.000 0.000 0.891 116 L HN 0.045 nan 8.230 nan 0.000 0.433 117 K N 0.292 120.693 120.400 0.001 0.000 2.097 117 K HA -0.203 4.117 4.320 0.000 0.000 0.205 117 K C 2.299 178.900 176.600 0.002 0.000 1.050 117 K CA 1.115 57.403 56.287 0.002 0.000 0.938 117 K CB 0.068 32.569 32.500 0.003 0.000 0.718 117 K HN 0.127 nan 8.250 nan 0.000 0.442 118 R N -0.209 120.291 120.500 0.001 0.000 2.057 118 R HA -0.046 4.294 4.340 0.000 0.000 0.229 118 R C 2.372 178.672 176.300 -0.000 0.000 1.136 118 R CA 1.569 57.669 56.100 -0.000 0.000 0.952 118 R CB -0.649 29.651 30.300 -0.001 0.000 0.848 118 R HN 0.374 nan 8.270 nan 0.000 0.430 119 G N 1.170 109.970 108.800 -0.000 0.000 2.513 119 G HA2 -0.305 3.655 3.960 0.000 0.000 0.219 119 G HA3 -0.305 3.655 3.960 0.000 0.000 0.219 119 G C 1.441 176.341 174.900 0.000 0.000 1.160 119 G CA 1.249 46.349 45.100 -0.000 0.000 0.767 119 G HN 0.292 nan 8.290 nan 0.000 0.571 120 I N 0.649 121.219 120.570 0.001 0.000 2.179 120 I HA -0.126 4.044 4.170 0.000 0.000 0.242 120 I C 2.231 178.348 176.117 0.000 0.000 1.088 120 I CA 1.308 62.609 61.300 0.001 0.000 1.357 120 I CB -0.179 37.823 38.000 0.003 0.000 1.051 120 I HN 0.091 nan 8.210 nan 0.000 0.409 121 D N 0.533 120.933 120.400 0.000 0.000 2.264 121 D HA -0.180 4.460 4.640 0.000 0.000 0.208 121 D C 2.007 178.305 176.300 -0.004 0.000 0.966 121 D CA 0.970 54.969 54.000 -0.002 0.000 0.864 121 D CB -0.001 40.798 40.800 -0.001 0.000 0.933 121 D HN 0.346 nan 8.370 nan 0.000 0.499 122 K N 0.887 121.285 120.400 -0.003 0.000 2.005 122 K HA -0.029 4.291 4.320 0.000 0.000 0.206 122 K C 2.136 178.734 176.600 -0.004 0.000 1.044 122 K CA 0.952 57.237 56.287 -0.003 0.000 0.942 122 K CB -0.032 32.467 32.500 -0.002 0.000 0.727 122 K HN -0.072 nan 8.250 nan 0.000 0.439 123 A N 0.880 123.699 122.820 -0.002 0.000 2.009 123 A HA -0.179 4.141 4.320 0.000 0.000 0.222 123 A C 2.204 179.786 177.584 -0.004 0.000 1.175 123 A CA 1.981 54.017 52.037 -0.002 0.000 0.651 123 A CB -0.751 18.249 19.000 -0.000 0.000 0.815 123 A HN 0.222 nan 8.150 nan 0.000 0.459 124 V N -0.798 119.113 119.914 -0.005 0.000 2.256 124 V HA -0.184 3.936 4.120 0.000 0.000 0.240 124 V C 2.673 178.759 176.094 -0.013 0.000 1.036 124 V CA 2.337 64.631 62.300 -0.009 0.000 1.008 124 V CB -1.271 30.545 31.823 -0.012 0.000 0.648 124 V HN 0.605 nan 8.190 nan 0.000 0.453 125 T N 0.640 115.186 114.554 -0.013 0.000 2.802 125 T HA -0.259 4.091 4.350 0.000 0.000 0.269 125 T C 1.843 176.536 174.700 -0.011 0.000 1.062 125 T CA 1.703 63.794 62.100 -0.014 0.000 1.133 125 T CB -0.413 68.448 68.868 -0.012 0.000 0.852 125 T HN 0.570 nan 8.240 nan 0.000 0.485 126 A N 1.414 124.229 122.820 -0.008 0.000 1.843 126 A HA 0.418 4.738 4.320 0.000 0.000 0.213 126 A C 2.716 180.297 177.584 -0.005 0.000 1.202 126 A CA 1.311 53.346 52.037 -0.005 0.000 0.607 126 A CB -1.270 17.728 19.000 -0.003 0.000 0.847 126 A HN 0.480 nan 8.150 nan 0.000 0.445 127 A N -0.340 122.477 122.820 -0.004 0.000 1.986 127 A HA -0.050 4.270 4.320 0.000 0.000 0.220 127 A C 2.113 179.693 177.584 -0.006 0.000 1.171 127 A CA 1.884 53.919 52.037 -0.003 0.000 0.640 127 A CB -0.965 18.033 19.000 -0.003 0.000 0.811 127 A HN 0.460 nan 8.150 nan 0.000 0.451 128 V N -0.304 119.603 119.914 -0.012 0.000 2.594 128 V HA -0.247 3.873 4.120 0.000 0.000 0.253 128 V C 2.263 178.350 176.094 -0.011 0.000 1.069 128 V CA 2.251 64.541 62.300 -0.016 0.000 1.082 128 V CB -0.741 31.067 31.823 -0.025 0.000 0.680 128 V HN 0.661 nan 8.190 nan 0.000 0.469 129 E N -0.261 119.934 120.200 -0.008 0.000 2.075 129 E HA -0.137 4.213 4.350 0.000 0.000 0.190 129 E C 2.173 178.773 176.600 -0.001 0.000 0.969 129 E CA 0.553 56.950 56.400 -0.005 0.000 0.815 129 E CB -0.093 29.605 29.700 -0.004 0.000 0.776 129 E HN 0.429 nan 8.360 nan 0.000 0.457 130 E N 0.979 121.179 120.200 0.000 0.000 2.273 130 E HA -0.197 4.153 4.350 0.000 0.000 0.198 130 E C 1.704 178.307 176.600 0.005 0.000 1.002 130 E CA 0.554 56.956 56.400 0.004 0.000 0.828 130 E CB -0.033 29.670 29.700 0.004 0.000 0.747 130 E HN 0.121 nan 8.360 nan 0.000 0.491 131 L N 0.219 121.444 121.223 0.003 0.000 2.162 131 L HA 0.019 4.359 4.340 0.000 0.000 0.205 131 L C 1.671 178.543 176.870 0.004 0.000 1.086 131 L CA 1.316 56.158 54.840 0.004 0.000 0.778 131 L CB -0.014 42.045 42.059 -0.000 0.000 0.928 131 L HN -0.076 nan 8.230 nan 0.000 0.446 132 K N -0.424 119.977 120.400 0.001 0.000 2.574 132 K HA -0.024 4.296 4.320 0.000 0.000 0.193 132 K C 1.773 178.375 176.600 0.004 0.000 1.035 132 K CA 0.574 56.862 56.287 0.002 0.000 0.982 132 K CB -0.061 32.439 32.500 -0.001 0.000 0.795 132 K HN 0.440 nan 8.250 nan 0.000 0.491 133 A N 1.453 124.276 122.820 0.006 0.000 1.835 133 A HA -0.070 4.250 4.320 0.000 0.000 0.213 133 A C 1.994 179.584 177.584 0.011 0.000 1.210 133 A CA 0.708 52.749 52.037 0.008 0.000 0.605 133 A CB -0.474 18.531 19.000 0.009 0.000 0.860 133 A HN 0.104 nan 8.150 nan 0.000 0.447 134 L N 0.417 121.648 121.223 0.013 0.000 2.081 134 L HA -0.119 4.221 4.340 0.000 0.000 0.212 134 L C 1.557 178.436 176.870 0.015 0.000 1.080 134 L CA 1.222 56.072 54.840 0.017 0.000 0.754 134 L CB -1.286 40.785 42.059 0.020 0.000 0.893 134 L HN 0.431 nan 8.230 nan 0.000 0.433 135 S N 0.476 116.184 115.700 0.012 0.000 3.225 135 S HA -0.021 4.449 4.470 0.000 0.000 0.378 135 S C -0.112 174.495 174.600 0.011 0.000 1.190 135 S CA -0.276 57.930 58.200 0.011 0.000 1.104 135 S CB -0.178 63.027 63.200 0.008 0.000 0.795 135 S HN 0.081 nan 8.310 nan 0.000 0.517 136 V N 9.804 129.725 119.914 0.012 0.000 2.328 136 V HA 0.313 4.433 4.120 0.000 0.000 0.278 136 V C -1.666 174.434 176.094 0.010 0.000 1.021 136 V CA -1.767 60.540 62.300 0.012 0.000 0.838 136 V CB 0.842 32.673 31.823 0.014 0.000 0.999 136 V HN 0.754 nan 8.190 nan 0.000 0.447 137 P HA -0.125 nan 4.420 nan 0.000 0.275 137 P C -0.146 177.158 177.300 0.007 0.000 1.227 137 P CA 0.193 63.297 63.100 0.007 0.000 0.808 137 P CB 0.308 32.012 31.700 0.006 0.000 0.858 138 C N 1.007 120.311 119.300 0.006 0.000 3.079 138 C HA 0.301 4.761 4.460 0.000 0.000 0.246 138 C C 1.181 176.174 174.990 0.004 0.000 1.025 138 C CA 0.034 59.056 59.018 0.006 0.000 1.081 138 C CB -1.364 26.380 27.740 0.007 0.000 1.757 138 C HN 0.548 nan 8.230 nan 0.000 0.646 139 S N 0.598 116.300 115.700 0.003 0.000 2.527 139 S HA 0.086 4.556 4.470 0.000 0.000 0.227 139 S C 0.359 174.960 174.600 0.001 0.000 1.059 139 S CA 0.176 58.377 58.200 0.002 0.000 0.919 139 S CB 0.042 63.243 63.200 0.002 0.000 0.805 139 S HN 0.921 nan 8.310 nan 0.000 0.500 140 D N 2.339 122.740 120.400 0.002 0.000 2.348 140 D HA 0.085 4.725 4.640 0.000 0.000 0.253 140 D C 0.680 176.980 176.300 0.001 0.000 1.161 140 D CA 0.004 54.005 54.000 0.001 0.000 0.876 140 D CB 1.119 41.921 40.800 0.002 0.000 1.160 140 D HN 0.163 nan 8.370 nan 0.000 0.459 141 S N 1.664 117.364 115.700 0.000 0.000 2.559 141 S HA -0.243 4.227 4.470 0.000 0.000 0.250 141 S C 1.355 175.955 174.600 0.001 0.000 0.977 141 S CA 0.713 58.913 58.200 0.000 0.000 0.958 141 S CB -0.301 62.899 63.200 -0.001 0.000 0.751 141 S HN 0.660 nan 8.310 nan 0.000 0.534 142 K N 1.347 121.749 120.400 0.002 0.000 2.141 142 K HA 0.253 4.573 4.320 0.000 0.000 0.202 142 K C 2.227 178.829 176.600 0.003 0.000 1.045 142 K CA 0.748 57.036 56.287 0.002 0.000 0.971 142 K CB -0.425 32.076 32.500 0.003 0.000 0.795 142 K HN 0.355 nan 8.250 nan 0.000 0.459 143 A N 1.307 124.130 122.820 0.004 0.000 2.014 143 A HA 0.003 4.323 4.320 0.000 0.000 0.218 143 A C 1.971 179.559 177.584 0.005 0.000 1.163 143 A CA 0.718 52.758 52.037 0.005 0.000 0.652 143 A CB -0.417 18.586 19.000 0.006 0.000 0.808 143 A HN 0.319 nan 8.150 nan 0.000 0.449 144 I N -0.325 120.247 120.570 0.004 0.000 2.286 144 I HA -0.283 3.887 4.170 0.000 0.000 0.248 144 I C 2.953 179.072 176.117 0.004 0.000 1.115 144 I CA 0.973 62.275 61.300 0.004 0.000 1.392 144 I CB -0.265 37.736 38.000 0.001 0.000 1.065 144 I HN 0.386 nan 8.210 nan 0.000 0.418 145 A N 0.360 123.182 122.820 0.004 0.000 1.877 145 A HA -0.274 4.046 4.320 0.000 0.000 0.216 145 A C 2.206 179.793 177.584 0.005 0.000 1.186 145 A CA 1.601 53.640 52.037 0.004 0.000 0.620 145 A CB -0.709 18.293 19.000 0.003 0.000 0.822 145 A HN 0.463 nan 8.150 nan 0.000 0.443 146 Q N -0.500 119.303 119.800 0.006 0.000 2.152 146 Q HA -0.149 4.191 4.340 0.000 0.000 0.206 146 Q C 2.126 178.131 176.000 0.008 0.000 0.985 146 Q CA 1.680 57.487 55.803 0.007 0.000 0.863 146 Q CB -0.475 28.267 28.738 0.007 0.000 0.904 146 Q HN 0.513 nan 8.270 nan 0.000 0.422 147 V N 0.347 120.267 119.914 0.009 0.000 2.229 147 V HA -0.188 3.932 4.120 0.000 0.000 0.243 147 V C 2.295 178.396 176.094 0.012 0.000 1.042 147 V CA 2.071 64.378 62.300 0.011 0.000 1.000 147 V CB -1.275 30.555 31.823 0.012 0.000 0.637 147 V HN 0.551 nan 8.190 nan 0.000 0.446 148 G N -0.694 108.113 108.800 0.012 0.000 2.507 148 G HA2 -0.294 3.666 3.960 0.000 0.000 0.221 148 G HA3 -0.294 3.666 3.960 0.000 0.000 0.221 148 G C 1.648 176.555 174.900 0.011 0.000 1.119 148 G CA 1.759 46.867 45.100 0.013 0.000 0.751 148 G HN 0.484 nan 8.290 nan 0.000 0.574 149 T N 0.983 115.543 114.554 0.009 0.000 2.867 149 T HA 0.017 4.367 4.350 0.000 0.000 0.268 149 T C 2.290 176.995 174.700 0.008 0.000 1.057 149 T CA 0.819 62.923 62.100 0.007 0.000 1.136 149 T CB -0.087 68.784 68.868 0.006 0.000 0.874 149 T HN 0.322 nan 8.240 nan 0.000 0.466 150 I N 0.665 121.240 120.570 0.009 0.000 2.876 150 I HA 0.006 4.176 4.170 0.000 0.000 0.264 150 I C 2.105 178.228 176.117 0.010 0.000 1.204 150 I CA 0.529 61.834 61.300 0.008 0.000 1.485 150 I CB -0.074 37.931 38.000 0.009 0.000 1.103 150 I HN 0.109 nan 8.210 nan 0.000 0.446 151 S N 0.833 116.540 115.700 0.013 0.000 2.527 151 S HA 0.151 4.621 4.470 0.000 0.000 0.222 151 S C 1.663 176.271 174.600 0.015 0.000 0.985 151 S CA 0.711 58.921 58.200 0.016 0.000 0.921 151 S CB 0.155 63.369 63.200 0.024 0.000 0.772 151 S HN 0.478 nan 8.310 nan 0.000 0.529 152 A N 1.346 124.174 122.820 0.012 0.000 2.500 152 A HA 0.446 4.766 4.320 0.000 0.000 0.267 152 A C 0.560 178.148 177.584 0.007 0.000 1.290 152 A CA -0.373 51.670 52.037 0.010 0.000 0.928 152 A CB -0.395 18.612 19.000 0.010 0.000 1.066 152 A HN 0.363 nan 8.150 nan 0.000 0.516 153 N N -0.239 118.464 118.700 0.006 0.000 2.746 153 N HA -0.207 4.533 4.740 0.000 0.000 0.250 153 N C 0.211 175.722 175.510 0.003 0.000 1.055 153 N CA 1.043 54.096 53.050 0.004 0.000 0.699 153 N CB -1.864 36.624 38.487 0.003 0.000 0.919 153 N HN 0.513 nan 8.380 nan 0.000 0.548 154 S N -1.547 114.155 115.700 0.003 0.000 3.490 154 S HA -0.233 4.237 4.470 0.000 0.000 0.301 154 S C -0.353 174.248 174.600 0.003 0.000 1.233 154 S CA 0.843 59.044 58.200 0.002 0.000 0.914 154 S CB -1.026 62.175 63.200 0.001 0.000 1.047 154 S HN 0.767 nan 8.310 nan 0.000 0.602 155 D N 1.370 121.773 120.400 0.004 0.000 2.441 155 D HA 0.216 4.856 4.640 0.000 0.000 0.221 155 D C 1.133 177.436 176.300 0.004 0.000 1.156 155 D CA -0.259 53.743 54.000 0.004 0.000 0.896 155 D CB 0.494 41.296 40.800 0.004 0.000 1.028 155 D HN 0.477 nan 8.370 nan 0.000 0.509 156 E N 1.356 121.558 120.200 0.003 0.000 2.130 156 E HA -0.181 4.169 4.350 0.000 0.000 0.196 156 E C 1.523 178.125 176.600 0.003 0.000 0.998 156 E CA 1.283 57.685 56.400 0.003 0.000 0.806 156 E CB 0.145 29.846 29.700 0.002 0.000 0.738 156 E HN 0.497 nan 8.360 nan 0.000 0.459 157 T N 1.044 115.599 114.554 0.003 0.000 2.699 157 T HA -0.180 4.170 4.350 0.000 0.000 0.268 157 T C 2.102 176.803 174.700 0.003 0.000 1.036 157 T CA 1.469 63.570 62.100 0.002 0.000 1.147 157 T CB -0.322 68.547 68.868 0.002 0.000 0.862 157 T HN 0.000 nan 8.240 nan 0.000 0.446 158 V N 1.495 121.411 119.914 0.004 0.000 2.216 158 V HA -0.103 4.017 4.120 0.000 0.000 0.243 158 V C 2.927 179.024 176.094 0.004 0.000 1.044 158 V CA 2.013 64.316 62.300 0.005 0.000 0.995 158 V CB -1.640 30.187 31.823 0.007 0.000 0.633 158 V HN 0.577 nan 8.190 nan 0.000 0.446 159 G N 0.000 108.803 108.800 0.005 0.000 2.663 159 G HA2 -0.452 3.508 3.960 0.000 0.000 0.222 159 G HA3 -0.452 3.508 3.960 0.000 0.000 0.222 159 G C 1.633 176.534 174.900 0.002 0.000 1.146 159 G CA 1.824 46.926 45.100 0.004 0.000 0.764 159 G HN 0.544 nan 8.290 nan 0.000 0.608 160 K N 0.058 120.459 120.400 0.002 0.000 1.985 160 K HA 0.026 4.346 4.320 0.000 0.000 0.210 160 K C 2.640 179.240 176.600 -0.001 0.000 1.047 160 K CA 1.173 57.460 56.287 0.001 0.000 0.932 160 K CB -0.380 32.120 32.500 0.001 0.000 0.716 160 K HN 0.350 nan 8.250 nan 0.000 0.439 161 L N 1.152 122.375 121.223 -0.000 0.000 2.034 161 L HA -0.294 4.046 4.340 0.000 0.000 0.217 161 L C 2.500 179.368 176.870 -0.003 0.000 1.077 161 L CA 1.633 56.472 54.840 -0.002 0.000 0.769 161 L CB -0.420 41.638 42.059 -0.000 0.000 0.890 161 L HN 0.333 nan 8.230 nan 0.000 0.435 162 I N -0.781 119.787 120.570 -0.002 0.000 2.058 162 I HA -0.339 3.831 4.170 0.000 0.000 0.235 162 I C 2.812 178.925 176.117 -0.006 0.000 1.053 162 I CA 1.308 62.605 61.300 -0.005 0.000 1.313 162 I CB -0.675 37.324 38.000 -0.002 0.000 1.039 162 I HN 0.258 nan 8.210 nan 0.000 0.396 163 A N 0.594 123.412 122.820 -0.004 0.000 1.915 163 A HA -0.305 4.015 4.320 0.000 0.000 0.220 163 A C 2.179 179.760 177.584 -0.005 0.000 1.198 163 A CA 2.324 54.359 52.037 -0.004 0.000 0.647 163 A CB -0.905 18.094 19.000 -0.002 0.000 0.825 163 A HN 0.553 nan 8.150 nan 0.000 0.456 164 E N -0.648 119.550 120.200 -0.004 0.000 2.153 164 E HA -0.099 4.251 4.350 0.000 0.000 0.194 164 E C 2.316 178.912 176.600 -0.007 0.000 0.988 164 E CA 0.847 57.244 56.400 -0.005 0.000 0.811 164 E CB -0.276 29.422 29.700 -0.004 0.000 0.746 164 E HN 0.676 nan 8.360 nan 0.000 0.466 165 A N 1.302 124.117 122.820 -0.008 0.000 1.854 165 A HA -0.143 4.177 4.320 0.000 0.000 0.214 165 A C 2.180 179.757 177.584 -0.012 0.000 1.192 165 A CA 1.141 53.171 52.037 -0.011 0.000 0.611 165 A CB -0.415 18.577 19.000 -0.013 0.000 0.832 165 A HN 0.104 nan 8.150 nan 0.000 0.442 166 M N -0.825 118.768 119.600 -0.012 0.000 2.213 166 M HA -0.161 4.319 4.480 0.000 0.000 0.263 166 M C 1.365 177.660 176.300 -0.010 0.000 1.062 166 M CA 1.726 57.018 55.300 -0.013 0.000 1.105 166 M CB -0.586 32.007 32.600 -0.012 0.000 1.385 166 M HN 0.363 nan 8.290 nan 0.000 0.417 167 D N 0.295 120.690 120.400 -0.008 0.000 2.378 167 D HA -0.059 4.581 4.640 0.000 0.000 0.227 167 D C 1.798 178.094 176.300 -0.007 0.000 1.012 167 D CA 0.747 54.743 54.000 -0.006 0.000 0.905 167 D CB 0.308 41.105 40.800 -0.005 0.000 0.895 167 D HN 0.038 nan 8.370 nan 0.000 0.532 168 K N -0.673 119.722 120.400 -0.008 0.000 2.399 168 K HA 0.116 4.436 4.320 0.000 0.000 0.196 168 K C 0.878 177.473 176.600 -0.009 0.000 1.103 168 K CA 0.449 56.731 56.287 -0.008 0.000 0.986 168 K CB 1.524 34.019 32.500 -0.008 0.000 0.952 168 K HN 0.152 nan 8.250 nan 0.000 0.541 169 V N -3.031 116.876 119.914 -0.010 0.000 3.261 169 V HA 0.437 4.557 4.120 0.000 0.000 0.330 169 V C 0.258 176.345 176.094 -0.011 0.000 1.461 169 V CA -0.196 62.097 62.300 -0.011 0.000 1.127 169 V CB 0.090 31.905 31.823 -0.014 0.000 1.044 169 V HN 0.216 nan 8.190 nan 0.000 0.499 170 G N 2.547 111.341 108.800 -0.010 0.000 2.750 170 G HA2 -0.212 3.748 3.960 0.000 0.000 0.686 170 G HA3 -0.212 3.748 3.960 0.000 0.000 0.686 170 G C 0.264 175.157 174.900 -0.012 0.000 1.395 170 G CA -0.003 45.092 45.100 -0.010 0.000 0.918 170 G HN 0.791 nan 8.290 nan 0.000 0.594 171 K N 0.348 120.741 120.400 -0.010 0.000 2.633 171 K HA -0.028 4.292 4.320 0.000 0.000 0.193 171 K C 0.627 177.218 176.600 -0.014 0.000 1.033 171 K CA 1.401 57.681 56.287 -0.012 0.000 0.980 171 K CB 0.376 32.871 32.500 -0.009 0.000 0.800 171 K HN 0.521 nan 8.250 nan 0.000 0.493 172 E N 1.078 121.270 120.200 -0.014 0.000 2.624 172 E HA 0.124 4.474 4.350 0.000 0.000 0.210 172 E C 0.421 177.011 176.600 -0.016 0.000 0.997 172 E CA -0.098 56.294 56.400 -0.014 0.000 0.999 172 E CB 1.175 30.870 29.700 -0.009 0.000 1.040 172 E HN 0.415 nan 8.360 nan 0.000 0.469 173 G N 0.414 109.202 108.800 -0.020 0.000 2.568 173 G HA2 0.434 4.394 3.960 0.000 0.000 0.293 173 G HA3 0.434 4.394 3.960 0.000 0.000 0.293 173 G C -0.065 174.817 174.900 -0.030 0.000 1.347 173 G CA -0.430 44.657 45.100 -0.021 0.000 1.039 173 G HN -0.035 nan 8.290 nan 0.000 0.523 174 V N 0.032 119.928 119.914 -0.030 0.000 2.509 174 V HA 0.576 4.696 4.120 0.000 0.000 0.284 174 V C -0.120 175.949 176.094 -0.041 0.000 1.047 174 V CA -0.362 61.914 62.300 -0.040 0.000 0.952 174 V CB 0.905 32.706 31.823 -0.036 0.000 0.988 174 V HN 0.483 nan 8.190 nan 0.000 0.469 175 I N 3.142 123.680 120.570 -0.053 0.000 2.571 175 I HA 0.513 4.683 4.170 0.000 0.000 0.289 175 I C -0.390 175.696 176.117 -0.051 0.000 1.115 175 I CA -0.146 61.126 61.300 -0.048 0.000 1.045 175 I CB 2.477 40.447 38.000 -0.050 0.000 1.238 175 I HN 0.615 nan 8.210 nan 0.000 0.424 176 T N 4.599 119.130 114.554 -0.037 0.000 2.907 176 T HA 0.592 4.942 4.350 0.000 0.000 0.292 176 T C -0.486 174.202 174.700 -0.020 0.000 1.043 176 T CA -0.717 61.364 62.100 -0.031 0.000 1.003 176 T CB 2.482 71.331 68.868 -0.030 0.000 1.084 176 T HN 0.379 nan 8.240 nan 0.000 0.483 177 V N 0.146 120.053 119.914 -0.012 0.000 2.378 177 V HA 0.637 4.757 4.120 0.000 0.000 0.288 177 V C -0.160 175.933 176.094 -0.002 0.000 1.016 177 V CA -0.811 61.486 62.300 -0.004 0.000 0.840 177 V CB 0.970 32.795 31.823 0.004 0.000 0.994 177 V HN 0.862 nan 8.190 nan 0.000 0.431 178 E N 2.566 122.764 120.200 -0.003 0.000 2.961 178 E HA 0.422 4.772 4.350 0.000 0.000 0.254 178 E C -0.922 175.678 176.600 0.000 0.000 1.192 178 E CA -0.932 55.466 56.400 -0.003 0.000 1.069 178 E CB 0.808 30.505 29.700 -0.006 0.000 1.338 178 E HN 0.763 nan 8.360 nan 0.000 0.596 179 D N -0.107 120.293 120.400 0.000 0.000 2.229 179 D HA 0.283 4.923 4.640 0.000 0.000 0.249 179 D C -0.140 176.160 176.300 -0.000 0.000 1.027 179 D CA -0.216 53.785 54.000 0.001 0.000 0.923 179 D CB 1.502 42.303 40.800 0.002 0.000 1.174 179 D HN 0.439 nan 8.370 nan 0.000 0.443 180 G N -0.881 107.919 108.800 0.001 0.000 2.572 180 G HA2 0.283 4.243 3.960 0.000 0.000 0.261 180 G HA3 0.283 4.243 3.960 0.000 0.000 0.261 180 G C 0.842 175.742 174.900 -0.001 0.000 1.197 180 G CA -0.303 44.797 45.100 -0.000 0.000 0.870 180 G HN 0.450 nan 8.290 nan 0.000 0.548 181 T N -2.817 111.736 114.554 -0.001 0.000 3.069 181 T HA 0.470 4.820 4.350 0.000 0.000 0.252 181 T C 0.968 175.668 174.700 -0.001 0.000 1.053 181 T CA 0.525 62.624 62.100 -0.001 0.000 0.964 181 T CB 0.335 69.201 68.868 -0.002 0.000 1.005 181 T HN 2.012 nan 8.240 nan 0.000 0.532 182 G N 2.004 110.804 108.800 -0.000 0.000 2.421 182 G HA2 0.307 4.267 3.960 0.000 0.000 0.360 182 G HA3 0.307 4.267 3.960 0.000 0.000 0.360 182 G C -0.580 174.320 174.900 -0.000 0.000 1.219 182 G CA -0.618 44.482 45.100 -0.000 0.000 1.257 182 G HN 0.621 nan 8.290 nan 0.000 0.609 183 L N 0.015 121.238 121.223 0.000 0.000 0.611 183 L HA -0.185 4.155 4.340 0.000 0.000 0.356 183 L C 0.484 177.354 176.870 -0.000 0.000 1.007 183 L CA 2.325 57.166 54.840 0.000 0.000 1.222 183 L CB -0.313 41.746 42.059 0.000 0.000 0.016 183 L HN 1.794 nan 8.230 nan 0.000 0.101 184 Q N 1.531 121.330 119.800 -0.000 0.000 2.667 184 Q HA -0.125 4.215 4.340 0.000 0.000 0.210 184 Q C -0.611 175.388 176.000 -0.001 0.000 1.417 184 Q CA 1.029 56.832 55.803 -0.000 0.000 0.607 184 Q CB -0.578 28.160 28.738 -0.001 0.000 0.739 184 Q HN 0.595 nan 8.270 nan 0.000 0.315 185 D N 3.361 123.761 120.400 -0.001 0.000 2.455 185 D HA 0.041 4.681 4.640 0.000 0.000 0.241 185 D C 0.311 176.610 176.300 -0.002 0.000 1.138 185 D CA 0.754 54.753 54.000 -0.001 0.000 0.877 185 D CB 0.721 41.520 40.800 -0.001 0.000 1.187 185 D HN 0.309 nan 8.370 nan 0.000 0.451 186 E N 0.277 120.475 120.200 -0.003 0.000 2.244 186 E HA 0.603 4.953 4.350 0.000 0.000 0.266 186 E C -0.909 175.688 176.600 -0.004 0.000 0.914 186 E CA -0.998 55.400 56.400 -0.003 0.000 0.794 186 E CB 2.284 31.982 29.700 -0.004 0.000 1.210 186 E HN 0.124 nan 8.360 nan 0.000 0.414 187 L N 2.687 123.907 121.223 -0.005 0.000 2.588 187 L HA 0.409 4.749 4.340 0.000 0.000 0.263 187 L C -2.223 174.643 176.870 -0.006 0.000 0.935 187 L CA -0.278 54.559 54.840 -0.006 0.000 0.891 187 L CB 1.788 43.844 42.059 -0.006 0.000 1.318 187 L HN 0.591 nan 8.230 nan 0.000 0.409 188 D N 3.610 124.005 120.400 -0.008 0.000 2.623 188 D HA 0.431 5.071 4.640 0.000 0.000 0.241 188 D C -1.287 175.008 176.300 -0.009 0.000 1.241 188 D CA -0.420 53.575 54.000 -0.008 0.000 0.788 188 D CB 2.118 42.914 40.800 -0.007 0.000 1.413 188 D HN 0.301 nan 8.370 nan 0.000 0.429 189 V N 0.353 120.262 119.914 -0.008 0.000 2.427 189 V HA 0.564 4.684 4.120 0.000 0.000 0.286 189 V C 0.409 176.498 176.094 -0.008 0.000 1.034 189 V CA -0.626 61.668 62.300 -0.009 0.000 0.893 189 V CB 1.192 33.010 31.823 -0.008 0.000 0.982 189 V HN 0.595 nan 8.190 nan 0.000 0.452 190 V N 1.375 121.283 119.914 -0.009 0.000 2.962 190 V HA 0.648 4.769 4.120 0.000 0.000 0.313 190 V C -0.322 175.768 176.094 -0.007 0.000 1.099 190 V CA -1.030 61.265 62.300 -0.008 0.000 0.971 190 V CB 2.182 33.999 31.823 -0.010 0.000 1.028 190 V HN 0.703 nan 8.190 nan 0.000 0.430 191 E N 2.443 122.641 120.200 -0.004 0.000 2.341 191 E HA 0.470 4.820 4.350 0.000 0.000 0.256 191 E C 0.353 176.954 176.600 0.001 0.000 1.125 191 E CA 0.847 57.247 56.400 -0.000 0.000 0.939 191 E CB 0.764 30.464 29.700 0.001 0.000 0.991 191 E HN 1.102 nan 8.360 nan 0.000 0.458 192 G N 1.675 110.477 108.800 0.003 0.000 2.911 192 G HA2 0.746 4.706 3.960 0.000 0.000 0.299 192 G HA3 0.746 4.706 3.960 0.000 0.000 0.299 192 G C -0.934 173.976 174.900 0.016 0.000 1.283 192 G CA -0.551 44.552 45.100 0.005 0.000 0.805 192 G HN 0.416 nan 8.290 nan 0.000 0.548 193 M N -0.892 118.718 119.600 0.017 0.000 2.895 193 M HA 0.528 5.008 4.480 0.000 0.000 0.271 193 M C -2.454 173.849 176.300 0.005 0.000 1.174 193 M CA -0.624 54.701 55.300 0.041 0.000 0.816 193 M CB 2.378 35.039 32.600 0.101 0.000 1.647 193 M HN 0.637 nan 8.290 nan 0.000 0.506 194 Q N 2.686 122.500 119.800 0.023 0.000 2.280 194 Q HA 0.548 4.888 4.340 0.000 0.000 0.259 194 Q C -2.255 173.755 176.000 0.016 0.000 0.964 194 Q CA -0.522 55.225 55.803 -0.093 0.000 0.844 194 Q CB 1.878 30.559 28.738 -0.095 0.000 1.334 194 Q HN 0.584 nan 8.270 nan 0.000 0.423 195 F N -0.032 119.911 119.950 -0.013 0.000 2.579 195 F HA 0.547 5.074 4.527 0.000 0.000 0.324 195 F C 0.099 175.892 175.800 -0.011 0.000 1.058 195 F CA -1.134 56.861 58.000 -0.009 0.000 0.944 195 F CB 0.988 39.986 39.000 -0.003 0.000 1.245 195 F HN 0.287 nan 8.300 nan 0.000 0.477 196 D N 2.439 122.973 120.400 0.223 0.000 2.982 196 D HA 0.090 4.730 4.640 0.000 0.000 0.238 196 D C -0.167 176.215 176.300 0.136 0.000 1.168 196 D CA 0.348 54.418 54.000 0.116 0.000 0.947 196 D CB -0.050 40.803 40.800 0.089 0.000 1.147 196 D HN 0.242 nan 8.370 nan 0.000 0.450 197 R N -0.033 120.572 120.500 0.175 0.000 2.686 197 R HA 0.594 4.934 4.340 0.000 0.000 0.286 197 R C 0.369 176.678 176.300 0.014 0.000 0.969 197 R CA -0.717 55.477 56.100 0.157 0.000 0.898 197 R CB 2.180 32.690 30.300 0.350 0.000 1.183 197 R HN 0.100 nan 8.270 nan 0.000 0.456 198 G N 0.863 109.639 108.800 -0.041 0.000 2.667 198 G HA2 0.453 4.413 3.960 0.000 0.000 0.310 198 G HA3 0.453 4.413 3.960 0.000 0.000 0.310 198 G C -0.748 174.108 174.900 -0.072 0.000 1.259 198 G CA -0.563 44.425 45.100 -0.185 0.000 1.019 198 G HN 0.434 nan 8.290 nan 0.000 0.496 199 Y N -0.842 119.481 120.300 0.038 0.000 2.652 199 Y HA 0.271 4.821 4.550 0.000 0.000 0.344 199 Y C 1.352 177.316 175.900 0.107 0.000 1.254 199 Y CA -1.031 57.103 58.100 0.057 0.000 1.480 199 Y CB 0.183 38.715 38.460 0.120 0.000 1.345 199 Y HN 0.213 nan 8.280 nan 0.000 0.617 200 L N 1.224 122.692 121.223 0.409 0.000 2.240 200 L HA 0.055 4.395 4.340 0.000 0.000 0.211 200 L C 0.523 177.602 176.870 0.349 0.000 1.106 200 L CA 1.179 56.221 54.840 0.337 0.000 0.793 200 L CB -0.456 41.770 42.059 0.279 0.000 0.927 200 L HN 0.838 nan 8.230 nan 0.000 0.446 201 S N -3.098 112.832 115.700 0.384 0.000 2.552 201 S HA 0.486 4.956 4.470 0.000 0.000 0.272 201 S C -2.757 171.693 174.600 -0.252 0.000 1.150 201 S CA -1.201 57.046 58.200 0.078 0.000 0.849 201 S CB 2.048 65.275 63.200 0.046 0.000 1.113 201 S HN -0.285 nan 8.310 nan 0.000 0.458 202 P HA 0.214 nan 4.420 nan 0.000 0.317 202 P C 0.249 177.231 177.300 -0.532 0.000 1.427 202 P CA 0.549 63.165 63.100 -0.807 0.000 0.820 202 P CB -0.156 31.073 31.700 -0.785 0.000 1.894 203 Y N -4.568 115.554 120.300 -0.296 0.000 2.843 203 Y HA -0.313 4.237 4.550 0.000 0.000 0.492 203 Y C 1.956 177.728 175.900 -0.213 0.000 1.055 203 Y CA 1.482 59.421 58.100 -0.269 0.000 2.997 203 Y CB -3.171 35.076 38.460 -0.355 0.000 0.837 203 Y HN 0.082 nan 8.280 nan 0.000 0.553 204 F N 0.474 120.433 119.950 0.015 0.000 2.236 204 F HA -0.121 4.406 4.527 0.000 0.000 0.302 204 F C 1.499 177.299 175.800 0.000 0.000 1.073 204 F CA 0.967 58.974 58.000 0.013 0.000 1.336 204 F CB -0.746 38.258 39.000 0.006 0.000 1.040 204 F HN -0.011 nan 8.300 nan 0.000 0.507 205 I N 2.483 123.121 120.570 0.113 0.000 2.943 205 I HA -0.221 3.949 4.170 0.000 0.000 0.296 205 I C 0.760 176.921 176.117 0.074 0.000 1.220 205 I CA 0.528 61.867 61.300 0.066 0.000 1.409 205 I CB -0.118 37.870 38.000 -0.020 0.000 1.374 205 I HN 0.235 nan 8.210 nan 0.000 0.545 206 N N 4.835 123.583 118.700 0.080 0.000 2.184 206 N HA 0.071 4.811 4.740 0.000 0.000 0.206 206 N C -0.023 175.516 175.510 0.049 0.000 1.151 206 N CA -0.139 52.949 53.050 0.064 0.000 0.878 206 N CB 0.485 39.013 38.487 0.067 0.000 1.014 206 N HN 0.483 nan 8.380 nan 0.000 0.512 207 K N 1.135 121.565 120.400 0.050 0.000 2.842 207 K HA 0.245 4.565 4.320 0.000 0.000 0.176 207 K C -2.158 174.465 176.600 0.039 0.000 1.080 207 K CA -1.552 54.760 56.287 0.041 0.000 0.954 207 K CB 1.894 34.418 32.500 0.040 0.000 1.203 207 K HN -0.001 nan 8.250 nan 0.000 0.611 208 P HA -0.173 nan 4.420 nan 0.000 0.231 208 P C 0.212 177.526 177.300 0.022 0.000 1.154 208 P CA 1.092 64.207 63.100 0.025 0.000 0.762 208 P CB 0.506 32.217 31.700 0.019 0.000 0.790 209 E N -0.135 120.079 120.200 0.024 0.000 2.016 209 E HA -0.076 4.274 4.350 0.000 0.000 0.190 209 E C 2.067 178.679 176.600 0.020 0.000 0.985 209 E CA 1.708 58.119 56.400 0.019 0.000 0.802 209 E CB -0.932 28.779 29.700 0.018 0.000 0.762 209 E HN 0.198 nan 8.360 nan 0.000 0.448 210 T N -1.274 113.297 114.554 0.028 0.000 2.942 210 T HA 0.108 4.458 4.350 0.000 0.000 0.265 210 T C 1.354 176.081 174.700 0.044 0.000 1.062 210 T CA 0.915 63.035 62.100 0.033 0.000 1.139 210 T CB 0.000 68.893 68.868 0.041 0.000 0.883 210 T HN 0.421 nan 8.240 nan 0.000 0.468 211 G N 1.076 109.909 108.800 0.056 0.000 2.130 211 G HA2 0.110 4.070 3.960 0.000 0.000 0.216 211 G HA3 0.110 4.070 3.960 0.000 0.000 0.216 211 G C 0.033 175.022 174.900 0.148 0.000 0.999 211 G CA -0.056 45.093 45.100 0.082 0.000 0.686 211 G HN 0.910 nan 8.290 nan 0.000 0.515 212 A N -1.539 121.357 122.820 0.127 0.000 2.486 212 A HA 0.990 5.310 4.320 0.000 0.000 0.277 212 A C -0.269 177.396 177.584 0.136 0.000 1.282 212 A CA -0.137 52.002 52.037 0.169 0.000 0.784 212 A CB 1.626 20.692 19.000 0.110 0.000 1.350 212 A HN 1.251 nan 8.150 nan 0.000 0.454 213 V N 0.228 120.225 119.914 0.140 0.000 2.769 213 V HA 0.669 4.789 4.120 0.000 0.000 0.312 213 V C -0.300 175.832 176.094 0.062 0.000 1.058 213 V CA -0.425 61.940 62.300 0.108 0.000 0.952 213 V CB 1.629 33.529 31.823 0.129 0.000 1.019 213 V HN 0.909 nan 8.190 nan 0.000 0.445 214 E N 2.764 122.994 120.200 0.050 0.000 2.274 214 E HA 0.612 4.962 4.350 0.000 0.000 0.269 214 E C -2.021 174.593 176.600 0.024 0.000 0.891 214 E CA -0.538 55.878 56.400 0.027 0.000 0.784 214 E CB 1.684 31.399 29.700 0.025 0.000 1.225 214 E HN 0.625 nan 8.360 nan 0.000 0.412 215 L N 3.423 124.652 121.223 0.010 0.000 2.381 215 L HA 0.520 4.860 4.340 0.000 0.000 0.274 215 L C -0.419 176.444 176.870 -0.012 0.000 0.988 215 L CA -0.873 53.971 54.840 0.006 0.000 0.824 215 L CB 1.992 44.056 42.059 0.008 0.000 1.263 215 L HN 0.476 nan 8.230 nan 0.000 0.410 216 E N 1.506 121.696 120.200 -0.016 0.000 2.156 216 E HA 0.299 4.649 4.350 0.000 0.000 0.279 216 E C -0.149 176.416 176.600 -0.059 0.000 0.965 216 E CA -0.534 55.847 56.400 -0.032 0.000 0.789 216 E CB 1.558 31.245 29.700 -0.022 0.000 1.098 216 E HN 0.635 nan 8.360 nan 0.000 0.397 217 S N 1.728 117.379 115.700 -0.082 0.000 3.614 217 S HA -0.124 4.346 4.470 0.000 0.000 0.360 217 S C -2.033 172.436 174.600 -0.220 0.000 1.023 217 S CA 0.409 58.524 58.200 -0.141 0.000 1.114 217 S CB -1.336 61.785 63.200 -0.133 0.000 0.907 217 S HN 0.515 nan 8.310 nan 0.000 0.470 218 P HA 0.550 nan 4.420 nan 0.000 0.279 218 P C -0.117 177.053 177.300 -0.217 0.000 1.276 218 P CA -0.600 62.411 63.100 -0.147 0.000 0.801 218 P CB 0.544 32.225 31.700 -0.031 0.000 1.127 219 F N -0.542 119.414 119.950 0.011 0.000 2.432 219 F HA 0.483 5.010 4.527 0.000 0.000 0.329 219 F C 0.730 176.537 175.800 0.012 0.000 1.076 219 F CA -0.458 57.549 58.000 0.012 0.000 1.018 219 F CB 0.917 39.924 39.000 0.012 0.000 1.201 219 F HN 0.047 nan 8.300 nan 0.000 0.489 220 I N 3.083 123.797 120.570 0.239 0.000 2.608 220 I HA 0.382 4.552 4.170 0.000 0.000 0.295 220 I C -1.442 174.738 176.117 0.105 0.000 1.049 220 I CA -1.106 60.274 61.300 0.134 0.000 1.063 220 I CB 2.091 40.151 38.000 0.101 0.000 1.248 220 I HN 0.230 nan 8.210 nan 0.000 0.424 221 L N 6.925 128.190 121.223 0.071 0.000 2.280 221 L HA 0.521 4.861 4.340 0.000 0.000 0.287 221 L C -1.072 175.817 176.870 0.032 0.000 1.023 221 L CA -0.182 54.684 54.840 0.043 0.000 0.819 221 L CB 0.943 43.020 42.059 0.031 0.000 1.212 221 L HN 0.474 nan 8.230 nan 0.000 0.420 222 L N 6.150 127.388 121.223 0.024 0.000 2.301 222 L HA 0.789 5.129 4.340 0.000 0.000 0.278 222 L C -0.258 176.614 176.870 0.004 0.000 1.022 222 L CA -0.422 54.425 54.840 0.011 0.000 0.854 222 L CB 1.149 43.214 42.059 0.010 0.000 1.226 222 L HN 0.777 nan 8.230 nan 0.000 0.429 223 A N 1.848 124.669 122.820 0.002 0.000 2.381 223 A HA 0.444 4.764 4.320 0.000 0.000 0.299 223 A C -1.053 176.530 177.584 -0.001 0.000 1.049 223 A CA -0.585 51.453 52.037 0.001 0.000 0.715 223 A CB 1.455 20.458 19.000 0.005 0.000 1.222 223 A HN 0.640 nan 8.150 nan 0.000 0.428 224 D N 2.528 122.926 120.400 -0.004 0.000 2.422 224 D HA 0.488 5.128 4.640 0.000 0.000 0.227 224 D C -0.053 176.249 176.300 0.003 0.000 1.190 224 D CA 0.404 54.402 54.000 -0.004 0.000 0.905 224 D CB -0.276 40.519 40.800 -0.008 0.000 1.034 224 D HN 0.702 nan 8.370 nan 0.000 0.507 225 K N 0.734 121.139 120.400 0.008 0.000 3.663 225 K HA 0.132 4.452 4.320 0.000 0.000 0.413 225 K C -1.405 175.206 176.600 0.018 0.000 1.089 225 K CA -1.133 55.162 56.287 0.013 0.000 0.860 225 K CB 0.247 32.754 32.500 0.011 0.000 1.492 225 K HN 0.026 nan 8.250 nan 0.000 0.517 226 K N 0.860 121.272 120.400 0.021 0.000 2.118 226 K HA 0.513 4.833 4.320 0.000 0.000 0.264 226 K C -0.502 176.113 176.600 0.025 0.000 1.000 226 K CA -0.628 55.674 56.287 0.025 0.000 0.929 226 K CB 0.885 33.401 32.500 0.026 0.000 1.021 226 K HN 0.376 nan 8.250 nan 0.000 0.463 227 I N 1.673 122.261 120.570 0.030 0.000 2.439 227 I HA 0.099 4.269 4.170 0.000 0.000 0.283 227 I C 0.156 176.294 176.117 0.035 0.000 1.023 227 I CA -0.105 61.213 61.300 0.031 0.000 1.100 227 I CB 1.909 39.929 38.000 0.033 0.000 1.238 227 I HN 0.626 nan 8.210 nan 0.000 0.445 228 S N 2.828 118.546 115.700 0.030 0.000 2.807 228 S HA 0.172 4.642 4.470 0.000 0.000 0.247 228 S C 0.718 175.334 174.600 0.026 0.000 1.078 228 S CA -0.129 58.089 58.200 0.030 0.000 0.867 228 S CB 0.289 63.504 63.200 0.026 0.000 0.797 228 S HN 0.574 nan 8.310 nan 0.000 0.515 229 N N 2.925 121.638 118.700 0.022 0.000 2.399 229 N HA 0.184 4.924 4.740 0.000 0.000 0.259 229 N C 0.682 176.204 175.510 0.019 0.000 1.160 229 N CA 0.023 53.084 53.050 0.018 0.000 0.946 229 N CB 0.837 39.333 38.487 0.014 0.000 1.156 229 N HN 0.338 nan 8.380 nan 0.000 0.489 230 I N 3.225 123.807 120.570 0.021 0.000 2.399 230 I HA -0.297 3.873 4.170 0.000 0.000 0.254 230 I C 1.898 178.025 176.117 0.016 0.000 1.146 230 I CA 1.186 62.499 61.300 0.022 0.000 1.412 230 I CB 0.204 38.217 38.000 0.022 0.000 1.076 230 I HN 0.428 nan 8.210 nan 0.000 0.432 231 R N 0.826 121.334 120.500 0.012 0.000 2.119 231 R HA -0.241 4.099 4.340 0.000 0.000 0.246 231 R C 1.945 178.249 176.300 0.007 0.000 1.146 231 R CA 2.157 58.262 56.100 0.009 0.000 0.962 231 R CB -0.473 29.831 30.300 0.007 0.000 0.863 231 R HN 0.574 nan 8.270 nan 0.000 0.442 232 E N -0.182 120.023 120.200 0.009 0.000 2.265 232 E HA -0.172 4.178 4.350 0.000 0.000 0.196 232 E C 1.912 178.515 176.600 0.005 0.000 0.996 232 E CA 0.859 57.263 56.400 0.006 0.000 0.832 232 E CB 0.026 29.731 29.700 0.009 0.000 0.756 232 E HN 0.272 nan 8.360 nan 0.000 0.491 233 M N 0.207 119.812 119.600 0.009 0.000 2.115 233 M HA -0.050 4.430 4.480 0.000 0.000 0.261 233 M C 2.404 178.705 176.300 0.001 0.000 1.079 233 M CA 1.083 56.388 55.300 0.008 0.000 1.143 233 M CB -1.033 31.577 32.600 0.018 0.000 1.332 233 M HN 0.140 nan 8.290 nan 0.000 0.421 234 L N 0.625 121.850 121.223 0.003 0.000 2.143 234 L HA -0.283 4.057 4.340 0.000 0.000 0.231 234 L C -0.435 176.430 176.870 -0.009 0.000 1.106 234 L CA 2.078 56.918 54.840 -0.001 0.000 0.827 234 L CB -2.861 39.198 42.059 0.000 0.000 0.915 234 L HN 0.218 nan 8.230 nan 0.000 0.448 235 P HA -0.112 nan 4.420 nan 0.000 0.226 235 P C 1.380 178.661 177.300 -0.032 0.000 1.146 235 P CA 1.382 64.470 63.100 -0.019 0.000 0.773 235 P CB 0.201 31.892 31.700 -0.016 0.000 0.772 236 V N -1.326 118.569 119.914 -0.032 0.000 3.359 236 V HA 0.070 4.190 4.120 0.000 0.000 0.245 236 V C 2.450 178.514 176.094 -0.050 0.000 1.247 236 V CA 0.239 62.507 62.300 -0.053 0.000 1.145 236 V CB -0.496 31.298 31.823 -0.048 0.000 0.906 236 V HN -0.042 nan 8.190 nan 0.000 0.464 237 L N 0.264 121.474 121.223 -0.023 0.000 2.456 237 L HA -0.067 4.273 4.340 0.000 0.000 0.224 237 L C 2.226 179.091 176.870 -0.009 0.000 1.148 237 L CA 1.463 56.298 54.840 -0.007 0.000 0.825 237 L CB -0.177 41.888 42.059 0.010 0.000 0.937 237 L HN 0.467 nan 8.230 nan 0.000 0.450 238 E N -0.468 119.720 120.200 -0.019 0.000 2.251 238 E HA 0.040 4.390 4.350 0.000 0.000 0.194 238 E C 2.129 178.711 176.600 -0.031 0.000 0.964 238 E CA 0.620 57.010 56.400 -0.016 0.000 0.868 238 E CB 0.142 29.834 29.700 -0.013 0.000 0.828 238 E HN 0.387 nan 8.360 nan 0.000 0.481 239 A N 0.971 123.758 122.820 -0.056 0.000 2.168 239 A HA -0.022 4.298 4.320 0.000 0.000 0.215 239 A C 1.987 179.499 177.584 -0.121 0.000 1.152 239 A CA 0.661 52.648 52.037 -0.084 0.000 0.716 239 A CB 0.083 19.017 19.000 -0.109 0.000 0.794 239 A HN 0.078 nan 8.150 nan 0.000 0.465 240 V N -1.266 118.589 119.914 -0.099 0.000 3.621 240 V HA 0.142 4.262 4.120 0.000 0.000 0.285 240 V C 2.317 178.423 176.094 0.020 0.000 1.346 240 V CA 0.831 63.084 62.300 -0.078 0.000 1.104 240 V CB 0.033 31.813 31.823 -0.072 0.000 0.913 240 V HN 0.532 nan 8.190 nan 0.000 0.432 241 A N -0.282 122.545 122.820 0.011 0.000 1.975 241 A HA 0.084 4.404 4.320 0.000 0.000 0.215 241 A C 1.436 179.042 177.584 0.037 0.000 1.170 241 A CA 0.706 52.760 52.037 0.029 0.000 0.656 241 A CB 0.025 19.035 19.000 0.017 0.000 0.821 241 A HN 0.453 nan 8.150 nan 0.000 0.449 242 K N -2.131 118.284 120.400 0.025 0.000 2.118 242 K HA 0.434 4.754 4.320 0.000 0.000 0.240 242 K C 1.062 177.706 176.600 0.072 0.000 1.035 242 K CA 0.303 56.611 56.287 0.034 0.000 0.899 242 K CB 0.341 32.850 32.500 0.015 0.000 1.085 242 K HN 0.597 nan 8.250 nan 0.000 0.498 243 A N 0.327 123.196 122.820 0.081 0.000 4.115 243 A HA -0.240 4.080 4.320 0.000 0.000 0.268 243 A C 1.205 178.863 177.584 0.124 0.000 0.917 243 A CA 1.799 53.912 52.037 0.126 0.000 1.090 243 A CB -2.439 16.698 19.000 0.227 0.000 1.067 243 A HN 1.393 nan 8.150 nan 0.000 0.828 244 G N -1.247 107.615 108.800 0.104 0.000 2.321 244 G HA2 -0.313 3.647 3.960 0.000 0.000 0.287 244 G HA3 -0.313 3.647 3.960 0.000 0.000 0.287 244 G C -0.018 174.939 174.900 0.094 0.000 1.018 244 G CA 1.516 46.667 45.100 0.085 0.000 0.855 244 G HN 1.170 nan 8.290 nan 0.000 0.507 245 K N 0.734 121.228 120.400 0.156 0.000 2.164 245 K HA 0.519 4.839 4.320 0.000 0.000 0.258 245 K C -2.001 174.701 176.600 0.171 0.000 0.951 245 K CA -1.992 54.369 56.287 0.124 0.000 0.844 245 K CB 2.339 34.863 32.500 0.039 0.000 1.099 245 K HN 0.069 nan 8.250 nan 0.000 0.435 246 P HA 0.117 nan 4.420 nan 0.000 0.274 246 P C -1.121 176.271 177.300 0.154 0.000 1.260 246 P CA -0.521 62.645 63.100 0.109 0.000 0.793 246 P CB 0.641 32.381 31.700 0.067 0.000 1.048 247 L N 0.262 121.559 121.223 0.124 0.000 2.401 247 L HA 0.562 4.902 4.340 0.000 0.000 0.266 247 L C -1.414 175.496 176.870 0.065 0.000 0.991 247 L CA -1.039 53.879 54.840 0.131 0.000 0.818 247 L CB 1.689 43.820 42.059 0.119 0.000 1.321 247 L HN 0.175 nan 8.230 nan 0.000 0.413 248 L N 5.136 126.398 121.223 0.065 0.000 2.322 248 L HA 0.663 5.003 4.340 0.000 0.000 0.281 248 L C -1.213 175.674 176.870 0.028 0.000 1.014 248 L CA -0.226 54.627 54.840 0.021 0.000 0.815 248 L CB 1.431 43.510 42.059 0.033 0.000 1.247 248 L HN 0.429 nan 8.230 nan 0.000 0.421 249 I N 6.812 127.379 120.570 -0.004 0.000 2.355 249 I HA 0.381 4.551 4.170 0.000 0.000 0.288 249 I C -0.393 175.739 176.117 0.025 0.000 0.999 249 I CA -0.283 61.024 61.300 0.012 0.000 1.163 249 I CB 1.223 39.226 38.000 0.004 0.000 1.316 249 I HN 0.534 nan 8.210 nan 0.000 0.454 250 I N 5.721 126.312 120.570 0.035 0.000 2.439 250 I HA 0.681 4.851 4.170 0.000 0.000 0.283 250 I C -0.033 176.090 176.117 0.010 0.000 1.023 250 I CA -0.241 61.078 61.300 0.032 0.000 1.100 250 I CB 1.790 39.811 38.000 0.034 0.000 1.238 250 I HN 0.709 nan 8.210 nan 0.000 0.445 251 A N 4.335 127.161 122.820 0.011 0.000 2.588 251 A HA 0.424 4.744 4.320 0.000 0.000 0.290 251 A C 0.610 178.200 177.584 0.010 0.000 1.136 251 A CA -0.540 51.502 52.037 0.008 0.000 0.681 251 A CB 1.393 20.404 19.000 0.017 0.000 1.282 251 A HN 0.712 nan 8.150 nan 0.000 0.421 252 E N -0.581 119.626 120.200 0.012 0.000 2.147 252 E HA -0.147 4.203 4.350 0.000 0.000 0.199 252 E C 0.122 176.741 176.600 0.031 0.000 1.005 252 E CA 2.117 58.530 56.400 0.021 0.000 0.810 252 E CB 0.073 29.787 29.700 0.023 0.000 0.736 252 E HN 0.639 nan 8.360 nan 0.000 0.460 253 D N -3.106 117.314 120.400 0.034 0.000 2.940 253 D HA 0.112 4.752 4.640 0.000 0.000 0.304 253 D C -2.080 174.249 176.300 0.049 0.000 1.255 253 D CA -0.366 53.661 54.000 0.045 0.000 0.734 253 D CB 1.011 41.837 40.800 0.044 0.000 1.261 253 D HN -0.135 nan 8.370 nan 0.000 0.436 254 V N 1.498 121.449 119.914 0.061 0.000 2.610 254 V HA 0.425 4.545 4.120 0.000 0.000 0.298 254 V C -0.565 175.571 176.094 0.071 0.000 1.067 254 V CA -0.688 61.652 62.300 0.067 0.000 0.894 254 V CB 1.596 33.470 31.823 0.084 0.000 1.015 254 V HN 0.444 nan 8.190 nan 0.000 0.432 255 E N 2.388 122.623 120.200 0.057 0.000 2.250 255 E HA 0.466 4.816 4.350 0.000 0.000 0.269 255 E C 1.419 178.050 176.600 0.051 0.000 1.018 255 E CA -0.147 56.284 56.400 0.052 0.000 0.873 255 E CB 1.644 31.368 29.700 0.040 0.000 1.134 255 E HN 0.777 nan 8.360 nan 0.000 0.403 256 G N 1.641 110.469 108.800 0.047 0.000 3.437 256 G HA2 -0.419 3.541 3.960 0.000 0.000 0.238 256 G HA3 -0.419 3.541 3.960 0.000 0.000 0.238 256 G C 1.219 176.140 174.900 0.036 0.000 1.054 256 G CA 1.665 46.789 45.100 0.040 0.000 0.704 256 G HN 0.541 nan 8.290 nan 0.000 0.713 257 E N 0.709 120.929 120.200 0.034 0.000 2.002 257 E HA 0.139 4.489 4.350 0.000 0.000 0.196 257 E C 2.939 179.560 176.600 0.035 0.000 0.974 257 E CA 0.947 57.364 56.400 0.029 0.000 0.853 257 E CB -0.853 28.862 29.700 0.025 0.000 0.808 257 E HN 0.328 nan 8.360 nan 0.000 0.492 258 A N 1.023 123.868 122.820 0.041 0.000 2.234 258 A HA -0.144 4.176 4.320 0.000 0.000 0.216 258 A C 2.073 179.700 177.584 0.072 0.000 1.167 258 A CA 1.143 53.210 52.037 0.050 0.000 0.698 258 A CB -0.466 18.563 19.000 0.048 0.000 0.779 258 A HN 0.327 nan 8.150 nan 0.000 0.475 259 L N -0.601 120.668 121.223 0.077 0.000 2.056 259 L HA 0.208 4.548 4.340 0.000 0.000 0.202 259 L C 2.507 179.425 176.870 0.079 0.000 1.086 259 L CA 2.113 57.018 54.840 0.108 0.000 0.758 259 L CB -1.005 41.117 42.059 0.105 0.000 0.912 259 L HN 0.224 nan 8.230 nan 0.000 0.446 260 A N -1.673 121.174 122.820 0.045 0.000 2.234 260 A HA -0.127 4.193 4.320 0.000 0.000 0.216 260 A C 2.050 179.632 177.584 -0.004 0.000 1.167 260 A CA 1.863 53.906 52.037 0.009 0.000 0.698 260 A CB -1.061 17.943 19.000 0.006 0.000 0.779 260 A HN 0.598 nan 8.150 nan 0.000 0.475 261 T N -0.106 114.461 114.554 0.021 0.000 2.814 261 T HA 0.056 4.406 4.350 0.000 0.000 0.254 261 T C 1.753 176.469 174.700 0.027 0.000 1.037 261 T CA 1.160 63.271 62.100 0.019 0.000 1.143 261 T CB -0.236 68.651 68.868 0.030 0.000 0.866 261 T HN 0.412 nan 8.240 nan 0.000 0.431 262 L N 1.100 122.365 121.223 0.070 0.000 2.156 262 L HA 0.005 4.345 4.340 0.000 0.000 0.208 262 L C 2.525 179.431 176.870 0.060 0.000 1.095 262 L CA 0.588 55.497 54.840 0.115 0.000 0.770 262 L CB -0.713 41.481 42.059 0.224 0.000 0.914 262 L HN 0.113 nan 8.230 nan 0.000 0.439 263 V N -0.428 119.462 119.914 -0.039 0.000 2.688 263 V HA -0.208 3.912 4.120 0.000 0.000 0.256 263 V C 2.134 178.103 176.094 -0.209 0.000 1.084 263 V CA 1.302 63.454 62.300 -0.246 0.000 1.103 263 V CB -0.169 31.530 31.823 -0.208 0.000 0.688 263 V HN 0.268 nan 8.190 nan 0.000 0.480 264 V N -1.015 118.829 119.914 -0.118 0.000 3.048 264 V HA -0.008 4.112 4.120 0.000 0.000 0.241 264 V C 1.905 177.962 176.094 -0.061 0.000 1.129 264 V CA 1.082 63.315 62.300 -0.113 0.000 1.128 264 V CB -0.463 31.305 31.823 -0.092 0.000 0.849 264 V HN 0.497 nan 8.190 nan 0.000 0.475 265 N N 0.982 119.669 118.700 -0.021 0.000 2.084 265 N HA -0.166 4.574 4.740 0.000 0.000 0.190 265 N C 1.781 177.301 175.510 0.016 0.000 1.030 265 N CA 1.890 54.942 53.050 0.004 0.000 0.849 265 N CB -0.037 38.465 38.487 0.026 0.000 1.012 265 N HN 0.586 nan 8.380 nan 0.000 0.423 266 T N -1.657 112.921 114.554 0.040 0.000 3.194 266 T HA 0.071 4.421 4.350 0.000 0.000 0.251 266 T C 1.407 176.122 174.700 0.025 0.000 1.132 266 T CA 0.132 62.269 62.100 0.062 0.000 1.028 266 T CB 0.105 69.057 68.868 0.139 0.000 0.976 266 T HN 0.031 nan 8.240 nan 0.000 0.535 267 M N 0.639 120.224 119.600 -0.024 0.000 2.466 267 M HA 0.394 4.874 4.480 0.000 0.000 0.265 267 M C 2.154 178.430 176.300 -0.040 0.000 1.122 267 M CA 1.034 56.298 55.300 -0.059 0.000 1.157 267 M CB 0.118 32.639 32.600 -0.132 0.000 1.352 267 M HN 0.060 nan 8.290 nan 0.000 0.464 268 R N -0.545 119.937 120.500 -0.030 0.000 2.297 268 R HA 0.295 4.635 4.340 0.000 0.000 0.197 268 R C 0.874 177.171 176.300 -0.004 0.000 0.943 268 R CA 0.713 56.801 56.100 -0.021 0.000 1.038 268 R CB 0.096 30.383 30.300 -0.020 0.000 0.957 268 R HN 0.596 nan 8.270 nan 0.000 0.484 269 G N 1.124 109.927 108.800 0.006 0.000 2.148 269 G HA2 -0.213 3.747 3.960 0.000 0.000 0.203 269 G HA3 -0.213 3.747 3.960 0.000 0.000 0.203 269 G C 0.112 175.026 174.900 0.023 0.000 0.993 269 G CA -0.535 44.575 45.100 0.018 0.000 0.661 269 G HN 0.208 nan 8.290 nan 0.000 0.518 270 I N 1.909 122.492 120.570 0.022 0.000 2.256 270 I HA 0.386 4.556 4.170 0.000 0.000 0.294 270 I C 0.820 176.960 176.117 0.039 0.000 1.127 270 I CA -0.785 60.530 61.300 0.025 0.000 1.247 270 I CB 0.642 38.653 38.000 0.017 0.000 1.460 270 I HN 0.098 nan 8.210 nan 0.000 0.511 271 V N 4.692 124.633 119.914 0.045 0.000 3.814 271 V HA -0.242 3.878 4.120 0.000 0.000 0.480 271 V C 0.179 176.319 176.094 0.076 0.000 0.682 271 V CA 0.436 62.771 62.300 0.060 0.000 1.959 271 V CB -1.491 30.365 31.823 0.056 0.000 2.372 271 V HN 0.757 nan 8.190 nan 0.000 0.501 272 K N 3.996 124.445 120.400 0.082 0.000 2.368 272 K HA 0.700 5.020 4.320 0.000 0.000 0.282 272 K C -0.177 176.492 176.600 0.114 0.000 1.035 272 K CA -0.138 56.212 56.287 0.105 0.000 0.973 272 K CB 1.364 33.920 32.500 0.094 0.000 0.957 272 K HN 0.529 nan 8.250 nan 0.000 0.474 273 V N 0.632 120.638 119.914 0.154 0.000 3.159 273 V HA 0.867 4.987 4.120 0.000 0.000 0.308 273 V C -1.165 174.955 176.094 0.044 0.000 1.190 273 V CA -1.059 61.304 62.300 0.106 0.000 1.037 273 V CB 2.244 34.132 31.823 0.109 0.000 1.060 273 V HN 0.823 nan 8.190 nan 0.000 0.437 274 A N 1.348 124.035 122.820 -0.221 0.000 2.594 274 A HA 1.037 5.357 4.320 0.000 0.000 0.295 274 A C -0.904 176.378 177.584 -0.502 0.000 1.071 274 A CA -0.045 51.500 52.037 -0.820 0.000 0.685 274 A CB 1.957 20.603 19.000 -0.590 0.000 1.285 274 A HN 1.948 nan 8.150 nan 0.000 0.405 275 A N 0.195 122.659 122.820 -0.594 0.000 2.498 275 A HA 0.935 5.255 4.320 0.000 0.000 0.298 275 A C -0.654 176.881 177.584 -0.082 0.000 1.075 275 A CA -0.097 51.825 52.037 -0.191 0.000 0.714 275 A CB 1.577 20.541 19.000 -0.062 0.000 1.299 275 A HN 2.368 nan 8.150 nan 0.000 0.407 276 V N -1.390 118.536 119.914 0.019 0.000 3.048 276 V HA 0.551 4.671 4.120 0.000 0.000 0.303 276 V C -0.611 175.540 176.094 0.095 0.000 1.214 276 V CA -1.336 61.014 62.300 0.084 0.000 0.984 276 V CB 1.303 33.203 31.823 0.130 0.000 1.054 276 V HN 0.913 nan 8.190 nan 0.000 0.430 277 K N 2.217 122.672 120.400 0.093 0.000 2.469 277 K HA 0.501 4.821 4.320 0.000 0.000 0.274 277 K C 0.802 177.421 176.600 0.032 0.000 0.983 277 K CA 0.533 56.858 56.287 0.063 0.000 0.974 277 K CB 0.741 33.280 32.500 0.065 0.000 0.913 277 K HN 1.152 nan 8.250 nan 0.000 0.493 278 A N 4.228 127.035 122.820 -0.021 0.000 2.364 278 A HA 0.181 4.501 4.320 0.000 0.000 0.258 278 A C -2.026 175.458 177.584 -0.168 0.000 1.131 278 A CA -0.752 51.210 52.037 -0.125 0.000 0.800 278 A CB -0.492 18.454 19.000 -0.091 0.000 1.086 278 A HN 0.547 nan 8.150 nan 0.000 0.508 279 P HA 0.402 nan 4.420 nan 0.000 0.284 279 P C 0.695 177.958 177.300 -0.062 0.000 1.253 279 P CA 1.116 64.073 63.100 -0.238 0.000 0.800 279 P CB 0.860 32.316 31.700 -0.407 0.000 0.961 280 G N 2.871 111.696 108.800 0.042 0.000 2.581 280 G HA2 -0.168 3.792 3.960 0.000 0.000 0.291 280 G HA3 -0.168 3.792 3.960 0.000 0.000 0.291 280 G C -0.510 174.552 174.900 0.270 0.000 1.277 280 G CA 0.730 45.925 45.100 0.158 0.000 0.959 280 G HN 0.772 nan 8.290 nan 0.000 0.554 281 F N -3.428 116.520 119.950 -0.003 0.000 2.831 281 F HA 0.726 5.253 4.527 0.000 0.000 0.318 281 F C 0.928 176.734 175.800 0.010 0.000 1.174 281 F CA 0.391 58.392 58.000 0.002 0.000 0.918 281 F CB 0.701 39.709 39.000 0.013 0.000 1.364 281 F HN 2.452 nan 8.300 nan 0.000 0.475 282 G N 0.980 109.782 108.800 0.004 0.000 2.527 282 G HA2 -0.255 3.705 3.960 0.000 0.000 0.268 282 G HA3 -0.255 3.705 3.960 0.000 0.000 0.268 282 G C 0.160 175.000 174.900 -0.099 0.000 1.175 282 G CA 0.504 45.542 45.100 -0.104 0.000 0.962 282 G HN 0.913 nan 8.290 nan 0.000 0.560 283 D N 0.971 121.296 120.400 -0.126 0.000 2.249 283 D HA -0.013 4.627 4.640 0.000 0.000 0.205 283 D C 2.535 178.776 176.300 -0.100 0.000 0.962 283 D CA 1.185 55.135 54.000 -0.084 0.000 0.860 283 D CB -0.020 40.743 40.800 -0.062 0.000 0.955 283 D HN 0.634 nan 8.370 nan 0.000 0.505 284 R N 1.133 121.542 120.500 -0.151 0.000 2.276 284 R HA 0.066 4.406 4.340 0.000 0.000 0.203 284 R C 2.091 178.318 176.300 -0.122 0.000 1.017 284 R CA 0.347 56.365 56.100 -0.137 0.000 1.010 284 R CB -0.231 29.967 30.300 -0.170 0.000 0.900 284 R HN 0.006 nan 8.270 nan 0.000 0.469 285 R N 2.124 122.553 120.500 -0.118 0.000 2.066 285 R HA -0.061 4.279 4.340 0.000 0.000 0.232 285 R C 1.234 177.492 176.300 -0.070 0.000 1.131 285 R CA 1.533 57.585 56.100 -0.080 0.000 0.955 285 R CB -0.048 30.232 30.300 -0.033 0.000 0.851 285 R HN 0.221 nan 8.270 nan 0.000 0.432 286 K N -0.093 120.273 120.400 -0.057 0.000 2.442 286 K HA -0.022 4.298 4.320 0.000 0.000 0.198 286 K C 1.686 178.256 176.600 -0.049 0.000 1.042 286 K CA 0.902 57.162 56.287 -0.045 0.000 0.958 286 K CB 0.177 32.658 32.500 -0.033 0.000 0.766 286 K HN 0.272 nan 8.250 nan 0.000 0.474 287 A N 0.912 123.696 122.820 -0.060 0.000 1.909 287 A HA 0.064 4.384 4.320 0.000 0.000 0.209 287 A C 2.044 179.591 177.584 -0.063 0.000 1.247 287 A CA 0.247 52.251 52.037 -0.056 0.000 0.660 287 A CB -0.211 18.754 19.000 -0.058 0.000 0.910 287 A HN 0.048 nan 8.150 nan 0.000 0.465 288 M N -0.357 119.195 119.600 -0.080 0.000 2.082 288 M HA -0.183 4.297 4.480 0.000 0.000 0.258 288 M C 2.252 178.490 176.300 -0.103 0.000 1.069 288 M CA 1.862 57.106 55.300 -0.092 0.000 1.102 288 M CB -0.494 32.036 32.600 -0.117 0.000 1.336 288 M HN 0.533 nan 8.290 nan 0.000 0.404 289 L N 0.189 121.344 121.223 -0.112 0.000 2.127 289 L HA -0.280 4.060 4.340 0.000 0.000 0.211 289 L C 2.482 179.313 176.870 -0.065 0.000 1.089 289 L CA 1.551 56.326 54.840 -0.108 0.000 0.757 289 L CB -0.258 41.746 42.059 -0.091 0.000 0.899 289 L HN 0.318 nan 8.230 nan 0.000 0.434 290 Q N 0.042 119.812 119.800 -0.050 0.000 2.167 290 Q HA -0.211 4.129 4.340 0.000 0.000 0.202 290 Q C 1.666 177.651 176.000 -0.024 0.000 0.970 290 Q CA 1.984 57.768 55.803 -0.032 0.000 0.855 290 Q CB -0.170 28.551 28.738 -0.028 0.000 0.911 290 Q HN 0.542 nan 8.270 nan 0.000 0.438 291 D N 0.181 120.563 120.400 -0.030 0.000 2.084 291 D HA -0.161 4.479 4.640 0.000 0.000 0.194 291 D C 1.897 178.194 176.300 -0.004 0.000 0.990 291 D CA 1.420 55.410 54.000 -0.017 0.000 0.826 291 D CB -0.288 40.500 40.800 -0.019 0.000 0.971 291 D HN 0.358 nan 8.370 nan 0.000 0.453 292 I N 1.343 121.907 120.570 -0.010 0.000 2.300 292 I HA -0.320 3.850 4.170 0.000 0.000 0.252 292 I C 2.443 178.572 176.117 0.020 0.000 1.119 292 I CA 1.067 62.376 61.300 0.016 0.000 1.384 292 I CB -0.204 37.796 38.000 -0.001 0.000 1.062 292 I HN -0.056 nan 8.210 nan 0.000 0.426 293 A N 0.435 123.259 122.820 0.006 0.000 1.841 293 A HA -0.185 4.135 4.320 0.000 0.000 0.214 293 A C 2.377 179.970 177.584 0.015 0.000 1.195 293 A CA 2.349 54.394 52.037 0.013 0.000 0.611 293 A CB -1.111 17.892 19.000 0.004 0.000 0.835 293 A HN 0.365 nan 8.150 nan 0.000 0.443 294 T N 0.738 115.297 114.554 0.009 0.000 2.720 294 T HA -0.137 4.213 4.350 0.000 0.000 0.268 294 T C 1.828 176.536 174.700 0.013 0.000 1.037 294 T CA 1.299 63.404 62.100 0.009 0.000 1.144 294 T CB -0.361 68.510 68.868 0.003 0.000 0.864 294 T HN 0.296 nan 8.240 nan 0.000 0.444 295 L N 2.148 123.381 121.223 0.016 0.000 2.131 295 L HA -0.057 4.283 4.340 0.000 0.000 0.210 295 L C 1.849 178.733 176.870 0.024 0.000 1.092 295 L CA 2.174 57.026 54.840 0.021 0.000 0.759 295 L CB -1.233 40.843 42.059 0.029 0.000 0.903 295 L HN 0.462 nan 8.230 nan 0.000 0.435 296 T N -3.803 110.768 114.554 0.029 0.000 3.248 296 T HA 0.365 4.715 4.350 0.000 0.000 0.271 296 T C 1.034 175.756 174.700 0.037 0.000 1.005 296 T CA 0.130 62.250 62.100 0.033 0.000 0.902 296 T CB -0.310 68.585 68.868 0.045 0.000 1.102 296 T HN 0.517 nan 8.240 nan 0.000 0.548 297 G N 0.200 109.019 108.800 0.030 0.000 2.386 297 G HA2 0.138 4.098 3.960 0.000 0.000 0.295 297 G HA3 0.138 4.098 3.960 0.000 0.000 0.295 297 G C 0.382 175.307 174.900 0.043 0.000 0.979 297 G CA 0.008 45.127 45.100 0.033 0.000 1.193 297 G HN 1.139 nan 8.290 nan 0.000 0.508 298 G N -1.550 107.272 108.800 0.037 0.000 3.166 298 G HA2 0.923 4.883 3.960 0.000 0.000 0.267 298 G HA3 0.923 4.883 3.960 0.000 0.000 0.267 298 G C -0.661 174.253 174.900 0.023 0.000 1.256 298 G CA 0.306 45.429 45.100 0.038 0.000 0.859 298 G HN 0.839 nan 8.290 nan 0.000 0.590 299 T N -0.459 114.106 114.554 0.018 0.000 2.916 299 T HA 0.521 4.871 4.350 0.000 0.000 0.305 299 T C -0.643 174.061 174.700 0.005 0.000 1.119 299 T CA -0.365 61.740 62.100 0.009 0.000 1.008 299 T CB 1.966 70.838 68.868 0.006 0.000 1.129 299 T HN 0.422 nan 8.240 nan 0.000 0.480 300 V N 2.846 122.759 119.914 -0.000 0.000 2.583 300 V HA 0.389 4.509 4.120 0.000 0.000 0.287 300 V C 0.007 176.098 176.094 -0.004 0.000 1.051 300 V CA -0.442 61.855 62.300 -0.004 0.000 1.010 300 V CB 0.692 32.509 31.823 -0.010 0.000 0.988 300 V HN 0.723 nan 8.190 nan 0.000 0.478 301 I N 5.034 125.602 120.570 -0.003 0.000 2.412 301 I HA 0.326 4.496 4.170 0.000 0.000 0.279 301 I C 0.305 176.420 176.117 -0.002 0.000 1.063 301 I CA 0.061 61.360 61.300 -0.002 0.000 1.193 301 I CB 0.910 38.909 38.000 -0.001 0.000 1.370 301 I HN 0.724 nan 8.210 nan 0.000 0.479 302 S N 2.682 118.381 115.700 -0.003 0.000 2.621 302 S HA 0.455 4.925 4.470 0.000 0.000 0.302 302 S C 0.458 175.058 174.600 -0.001 0.000 1.093 302 S CA -0.827 57.372 58.200 -0.002 0.000 1.017 302 S CB 2.147 65.345 63.200 -0.004 0.000 1.077 302 S HN 0.551 nan 8.310 nan 0.000 0.517 303 E N 0.316 120.516 120.200 0.001 0.000 2.442 303 E HA -0.014 4.336 4.350 0.000 0.000 0.195 303 E C 1.064 177.665 176.600 0.001 0.000 1.030 303 E CA 0.306 56.707 56.400 0.002 0.000 0.869 303 E CB -0.021 29.681 29.700 0.004 0.000 0.857 303 E HN 0.745 nan 8.360 nan 0.000 0.505 304 E N 0.454 120.655 120.200 0.000 0.000 2.338 304 E HA -0.089 4.261 4.350 0.000 0.000 0.197 304 E C 1.416 178.015 176.600 -0.001 0.000 1.007 304 E CA 0.685 57.085 56.400 -0.000 0.000 0.849 304 E CB 0.158 29.857 29.700 -0.001 0.000 0.774 304 E HN 0.340 nan 8.360 nan 0.000 0.506 305 I N -0.914 119.656 120.570 -0.001 0.000 4.154 305 I HA 0.192 4.362 4.170 0.000 0.000 0.334 305 I C 0.873 176.989 176.117 -0.001 0.000 1.371 305 I CA 0.025 61.324 61.300 -0.002 0.000 1.110 305 I CB 0.993 38.991 38.000 -0.003 0.000 1.085 305 I HN 0.095 nan 8.210 nan 0.000 0.398 306 G N 2.166 110.966 108.800 -0.001 0.000 2.165 306 G HA2 -0.227 3.733 3.960 0.000 0.000 0.226 306 G HA3 -0.227 3.733 3.960 0.000 0.000 0.226 306 G C -0.020 174.879 174.900 -0.001 0.000 1.035 306 G CA -0.337 44.763 45.100 -0.000 0.000 0.744 306 G HN 0.239 nan 8.290 nan 0.000 0.501 307 M N 0.271 119.871 119.600 -0.001 0.000 2.300 307 M HA 0.523 5.003 4.480 0.000 0.000 0.348 307 M C 0.205 176.504 176.300 -0.001 0.000 1.151 307 M CA -0.234 55.065 55.300 -0.002 0.000 1.046 307 M CB 1.494 34.093 32.600 -0.002 0.000 1.647 307 M HN 0.220 nan 8.290 nan 0.000 0.451 308 E N 2.046 122.244 120.200 -0.002 0.000 2.227 308 E HA 0.328 4.678 4.350 0.000 0.000 0.268 308 E C 0.201 176.799 176.600 -0.003 0.000 0.907 308 E CA -0.558 55.841 56.400 -0.002 0.000 0.786 308 E CB 2.241 31.940 29.700 -0.002 0.000 1.191 308 E HN 0.682 nan 8.360 nan 0.000 0.411 309 L N 1.611 122.833 121.223 -0.002 0.000 2.456 309 L HA -0.140 4.200 4.340 0.000 0.000 0.224 309 L C 1.437 178.302 176.870 -0.008 0.000 1.148 309 L CA 0.895 55.732 54.840 -0.004 0.000 0.825 309 L CB -0.196 41.863 42.059 0.000 0.000 0.937 309 L HN 0.521 nan 8.230 nan 0.000 0.450 310 E N 0.362 120.558 120.200 -0.007 0.000 2.158 310 E HA -0.059 4.291 4.350 0.000 0.000 0.191 310 E C 0.642 177.235 176.600 -0.012 0.000 0.982 310 E CA 0.807 57.202 56.400 -0.009 0.000 0.823 310 E CB 0.126 29.823 29.700 -0.005 0.000 0.766 310 E HN 0.259 nan 8.360 nan 0.000 0.468 311 K N 0.715 121.109 120.400 -0.011 0.000 2.765 311 K HA 0.523 4.843 4.320 0.000 0.000 0.246 311 K C -0.926 175.665 176.600 -0.015 0.000 1.254 311 K CA -0.237 56.043 56.287 -0.012 0.000 1.219 311 K CB 0.967 33.462 32.500 -0.009 0.000 1.747 311 K HN -0.053 nan 8.250 nan 0.000 0.372 312 A N 1.123 123.930 122.820 -0.022 0.000 2.442 312 A HA 0.351 4.671 4.320 0.000 0.000 0.284 312 A C 0.226 177.784 177.584 -0.044 0.000 1.058 312 A CA -0.759 51.261 52.037 -0.028 0.000 0.738 312 A CB 0.728 19.713 19.000 -0.025 0.000 1.242 312 A HN 0.377 nan 8.150 nan 0.000 0.421 313 T N 0.067 114.593 114.554 -0.047 0.000 3.018 313 T HA 0.476 4.826 4.350 0.000 0.000 0.338 313 T C 1.075 175.711 174.700 -0.107 0.000 1.208 313 T CA -0.148 61.912 62.100 -0.066 0.000 0.963 313 T CB 0.035 68.875 68.868 -0.047 0.000 1.697 313 T HN 0.381 nan 8.240 nan 0.000 0.560 314 L N -0.019 121.123 121.223 -0.135 0.000 2.567 314 L HA 0.271 4.611 4.340 0.000 0.000 0.225 314 L C 2.756 179.565 176.870 -0.102 0.000 1.119 314 L CA 0.487 55.187 54.840 -0.234 0.000 0.871 314 L CB -0.352 41.518 42.059 -0.315 0.000 1.036 314 L HN 0.795 nan 8.230 nan 0.000 0.459 315 E N 0.526 120.702 120.200 -0.040 0.000 2.170 315 E HA -0.165 4.185 4.350 0.000 0.000 0.191 315 E C 0.946 177.555 176.600 0.016 0.000 0.981 315 E CA 0.737 57.142 56.400 0.008 0.000 0.830 315 E CB 0.337 30.041 29.700 0.005 0.000 0.775 315 E HN 0.393 nan 8.360 nan 0.000 0.470 316 D N 0.385 120.783 120.400 -0.004 0.000 2.363 316 D HA -0.004 4.636 4.640 0.000 0.000 0.226 316 D C -0.201 176.108 176.300 0.015 0.000 1.020 316 D CA 0.309 54.311 54.000 0.003 0.000 0.892 316 D CB 0.241 41.036 40.800 -0.008 0.000 0.900 316 D HN 0.117 nan 8.370 nan 0.000 0.531 317 L N 0.362 121.600 121.223 0.024 0.000 2.357 317 L HA 0.391 4.731 4.340 0.000 0.000 0.273 317 L C 1.300 178.251 176.870 0.135 0.000 1.080 317 L CA -0.512 54.368 54.840 0.067 0.000 0.803 317 L CB 1.390 43.469 42.059 0.034 0.000 1.174 317 L HN -0.175 nan 8.230 nan 0.000 0.443 318 G N 1.102 109.978 108.800 0.128 0.000 2.599 318 G HA2 0.477 4.437 3.960 0.000 0.000 0.264 318 G HA3 0.477 4.437 3.960 0.000 0.000 0.264 318 G C -0.980 174.010 174.900 0.151 0.000 1.200 318 G CA -0.169 45.000 45.100 0.114 0.000 0.896 318 G HN 0.602 nan 8.290 nan 0.000 0.536 319 Q N -0.998 118.848 119.800 0.077 0.000 2.378 319 Q HA 0.550 4.890 4.340 0.000 0.000 0.262 319 Q C -1.110 174.873 176.000 -0.029 0.000 0.978 319 Q CA -0.716 55.088 55.803 0.001 0.000 0.918 319 Q CB 1.800 30.518 28.738 -0.032 0.000 1.415 319 Q HN 0.974 nan 8.270 nan 0.000 0.409 320 A N 2.593 125.377 122.820 -0.060 0.000 2.524 320 A HA 0.602 4.922 4.320 0.000 0.000 0.286 320 A C -0.812 176.729 177.584 -0.071 0.000 1.203 320 A CA -0.647 51.362 52.037 -0.047 0.000 0.736 320 A CB 1.593 20.580 19.000 -0.022 0.000 1.322 320 A HN 0.756 nan 8.150 nan 0.000 0.424 321 K N -0.512 119.856 120.400 -0.052 0.000 2.410 321 K HA 0.312 4.632 4.320 0.000 0.000 0.200 321 K C -0.026 176.547 176.600 -0.045 0.000 1.023 321 K CA 0.336 56.591 56.287 -0.054 0.000 1.149 321 K CB 0.349 32.824 32.500 -0.042 0.000 0.859 321 K HN 0.515 nan 8.250 nan 0.000 0.514 322 R N -0.020 120.456 120.500 -0.041 0.000 4.584 322 R HA 0.036 4.376 4.340 0.000 0.000 0.251 322 R C -2.184 174.098 176.300 -0.030 0.000 0.957 322 R CA -0.479 55.602 56.100 -0.032 0.000 1.195 322 R CB 0.736 31.020 30.300 -0.027 0.000 1.233 322 R HN -0.012 nan 8.270 nan 0.000 0.630 323 V N 0.221 120.118 119.914 -0.028 0.000 2.932 323 V HA 0.886 5.006 4.120 0.000 0.000 0.307 323 V C -1.228 174.846 176.094 -0.034 0.000 1.147 323 V CA -0.724 61.554 62.300 -0.037 0.000 0.951 323 V CB 2.198 34.002 31.823 -0.032 0.000 1.031 323 V HN 0.425 nan 8.190 nan 0.000 0.426 324 V N 4.540 124.422 119.914 -0.053 0.000 2.864 324 V HA 0.702 4.822 4.120 0.000 0.000 0.314 324 V C -0.366 175.690 176.094 -0.065 0.000 1.073 324 V CA -0.503 61.773 62.300 -0.039 0.000 0.956 324 V CB 1.980 33.782 31.823 -0.035 0.000 1.023 324 V HN 1.080 nan 8.190 nan 0.000 0.435 325 I N 0.166 120.722 120.570 -0.024 0.000 2.576 325 I HA 0.508 4.678 4.170 0.000 0.000 0.279 325 I C -0.124 175.986 176.117 -0.011 0.000 1.114 325 I CA -0.582 60.693 61.300 -0.042 0.000 1.076 325 I CB 1.186 39.180 38.000 -0.010 0.000 1.212 325 I HN 0.433 nan 8.210 nan 0.000 0.472 326 N N 4.609 123.255 118.700 -0.090 0.000 2.255 326 N HA 0.012 4.752 4.740 0.000 0.000 0.260 326 N C 1.043 176.288 175.510 -0.443 0.000 1.288 326 N CA -0.067 52.908 53.050 -0.125 0.000 0.894 326 N CB 0.744 39.170 38.487 -0.102 0.000 1.033 326 N HN 0.680 nan 8.380 nan 0.000 0.477 327 K N 0.366 120.492 120.400 -0.456 0.000 2.097 327 K HA -0.155 4.165 4.320 0.000 0.000 0.205 327 K C -0.313 175.912 176.600 -0.624 0.000 1.050 327 K CA 1.798 57.612 56.287 -0.788 0.000 0.938 327 K CB 0.005 32.356 32.500 -0.248 0.000 0.718 327 K HN 0.608 nan 8.250 nan 0.000 0.442 328 D N -1.103 119.100 120.400 -0.327 0.000 2.822 328 D HA 0.102 4.742 4.640 0.000 0.000 0.327 328 D C -1.134 175.091 176.300 -0.126 0.000 1.577 328 D CA -0.481 53.406 54.000 -0.188 0.000 0.785 328 D CB 0.865 41.602 40.800 -0.104 0.000 1.199 328 D HN -0.158 nan 8.370 nan 0.000 0.443 329 T N -0.122 114.334 114.554 -0.162 0.000 3.293 329 T HA 0.468 4.818 4.350 0.000 0.000 0.320 329 T C -0.423 174.150 174.700 -0.212 0.000 0.995 329 T CA -0.456 61.555 62.100 -0.148 0.000 1.041 329 T CB 1.946 70.748 68.868 -0.110 0.000 1.058 329 T HN -0.054 nan 8.240 nan 0.000 0.453 330 T N 1.734 116.077 114.554 -0.352 0.000 2.884 330 T HA 0.823 5.173 4.350 0.000 0.000 0.277 330 T C -0.064 174.321 174.700 -0.525 0.000 0.976 330 T CA -0.576 61.224 62.100 -0.499 0.000 0.956 330 T CB 1.491 69.832 68.868 -0.877 0.000 1.113 330 T HN 0.721 nan 8.240 nan 0.000 0.554 331 T N 0.866 115.150 114.554 -0.450 0.000 4.349 331 T HA 0.311 4.661 4.350 0.000 0.000 0.404 331 T C -1.611 172.985 174.700 -0.174 0.000 0.993 331 T CA -0.597 61.327 62.100 -0.294 0.000 1.025 331 T CB -0.196 68.562 68.868 -0.184 0.000 1.219 331 T HN 0.455 nan 8.240 nan 0.000 0.451 332 I N 5.793 126.292 120.570 -0.119 0.000 2.353 332 I HA 0.518 4.688 4.170 0.000 0.000 0.293 332 I C 0.007 176.106 176.117 -0.030 0.000 0.992 332 I CA -0.955 60.319 61.300 -0.042 0.000 1.268 332 I CB 1.438 39.451 38.000 0.021 0.000 1.387 332 I HN 0.564 nan 8.210 nan 0.000 0.478 333 I N 5.401 125.955 120.570 -0.027 0.000 2.389 333 I HA 0.217 4.387 4.170 0.000 0.000 0.288 333 I C -0.646 175.460 176.117 -0.018 0.000 0.999 333 I CA -0.532 60.754 61.300 -0.024 0.000 1.129 333 I CB 1.432 39.415 38.000 -0.028 0.000 1.288 333 I HN 0.610 nan 8.210 nan 0.000 0.444 334 D N 4.633 125.025 120.400 -0.013 0.000 4.597 334 D HA -0.117 4.523 4.640 0.000 0.000 0.234 334 D C -0.218 176.075 176.300 -0.012 0.000 1.052 334 D CA 1.207 55.199 54.000 -0.012 0.000 1.265 334 D CB 0.191 40.981 40.800 -0.016 0.000 0.738 334 D HN 0.814 nan 8.370 nan 0.000 0.372 335 G N 1.629 110.426 108.800 -0.004 0.000 2.454 335 G HA2 0.506 4.466 3.960 0.000 0.000 0.329 335 G HA3 0.506 4.466 3.960 0.000 0.000 0.329 335 G C 1.165 176.064 174.900 -0.001 0.000 1.177 335 G CA -0.410 44.689 45.100 -0.001 0.000 0.951 335 G HN 0.457 nan 8.290 nan 0.000 0.485 336 V N 1.139 121.053 119.914 0.000 0.000 2.720 336 V HA -0.002 4.118 4.120 0.000 0.000 0.256 336 V C 2.168 178.267 176.094 0.009 0.000 1.082 336 V CA 1.107 63.409 62.300 0.003 0.000 1.101 336 V CB -1.258 30.570 31.823 0.009 0.000 0.693 336 V HN 0.847 nan 8.190 nan 0.000 0.479 337 G N 1.239 110.046 108.800 0.012 0.000 2.187 337 G HA2 -0.030 3.930 3.960 0.000 0.000 0.239 337 G HA3 -0.030 3.930 3.960 0.000 0.000 0.239 337 G C -0.065 174.840 174.900 0.008 0.000 1.200 337 G CA -0.084 45.023 45.100 0.012 0.000 0.888 337 G HN 0.582 nan 8.290 nan 0.000 0.482 338 E N 1.865 122.070 120.200 0.008 0.000 2.354 338 E HA 0.065 4.415 4.350 0.000 0.000 0.269 338 E C 0.676 177.278 176.600 0.004 0.000 1.036 338 E CA -0.229 56.175 56.400 0.005 0.000 0.876 338 E CB 1.331 31.035 29.700 0.006 0.000 1.009 338 E HN 0.655 nan 8.360 nan 0.000 0.416 339 E N 1.352 121.553 120.200 0.002 0.000 2.527 339 E HA -0.163 4.187 4.350 0.000 0.000 0.204 339 E C 0.972 177.573 176.600 0.001 0.000 1.132 339 E CA 0.223 56.624 56.400 0.001 0.000 0.905 339 E CB -0.003 29.698 29.700 0.000 0.000 0.875 339 E HN 0.501 nan 8.360 nan 0.000 0.548 340 A N 1.197 124.018 122.820 0.002 0.000 1.884 340 A HA 0.229 4.549 4.320 0.000 0.000 0.212 340 A C 2.294 179.878 177.584 0.001 0.000 1.265 340 A CA 0.748 52.786 52.037 0.001 0.000 0.626 340 A CB -0.414 18.587 19.000 0.002 0.000 0.943 340 A HN 0.279 nan 8.150 nan 0.000 0.466 341 A N -0.490 122.332 122.820 0.002 0.000 2.121 341 A HA 0.107 4.427 4.320 0.000 0.000 0.218 341 A C 1.955 179.540 177.584 0.001 0.000 1.154 341 A CA 1.173 53.211 52.037 0.002 0.000 0.679 341 A CB -0.557 18.445 19.000 0.003 0.000 0.795 341 A HN 0.494 nan 8.150 nan 0.000 0.458 342 I N -1.645 118.926 120.570 0.002 0.000 2.429 342 I HA -0.134 4.036 4.170 0.000 0.000 0.247 342 I C 2.538 178.655 176.117 -0.001 0.000 1.099 342 I CA 1.164 62.465 61.300 0.001 0.000 1.422 342 I CB -0.158 37.843 38.000 0.003 0.000 1.112 342 I HN 0.295 nan 8.210 nan 0.000 0.430 343 Q N 1.260 121.059 119.800 -0.001 0.000 2.364 343 Q HA -0.070 4.270 4.340 0.000 0.000 0.207 343 Q C 1.858 177.857 176.000 -0.003 0.000 0.970 343 Q CA 1.552 57.354 55.803 -0.002 0.000 0.888 343 Q CB -0.290 28.447 28.738 -0.002 0.000 0.951 343 Q HN 0.472 nan 8.270 nan 0.000 0.469 344 G N -0.568 108.231 108.800 -0.002 0.000 2.459 344 G HA2 -0.180 3.780 3.960 0.000 0.000 0.213 344 G HA3 -0.180 3.780 3.960 0.000 0.000 0.213 344 G C 1.518 176.416 174.900 -0.005 0.000 1.155 344 G CA 0.394 45.492 45.100 -0.003 0.000 0.811 344 G HN 0.281 nan 8.290 nan 0.000 0.534 345 R N 0.525 121.022 120.500 -0.005 0.000 2.115 345 R HA 0.032 4.372 4.340 0.000 0.000 0.230 345 R C 2.367 178.662 176.300 -0.009 0.000 1.111 345 R CA 1.234 57.330 56.100 -0.007 0.000 0.976 345 R CB -0.706 29.591 30.300 -0.006 0.000 0.870 345 R HN 0.207 nan 8.270 nan 0.000 0.445 346 V N 0.568 120.478 119.914 -0.007 0.000 2.358 346 V HA -0.138 3.982 4.120 0.000 0.000 0.246 346 V C 2.324 178.413 176.094 -0.009 0.000 1.047 346 V CA 1.777 64.072 62.300 -0.008 0.000 1.035 346 V CB -0.859 30.960 31.823 -0.006 0.000 0.658 346 V HN 0.510 nan 8.190 nan 0.000 0.452 347 A N -0.721 122.094 122.820 -0.008 0.000 1.933 347 A HA -0.268 4.052 4.320 0.000 0.000 0.218 347 A C 2.190 179.769 177.584 -0.009 0.000 1.175 347 A CA 1.801 53.833 52.037 -0.007 0.000 0.628 347 A CB -0.421 18.575 19.000 -0.006 0.000 0.814 347 A HN 0.624 nan 8.150 nan 0.000 0.444 348 Q N -0.639 119.155 119.800 -0.009 0.000 2.119 348 Q HA -0.040 4.300 4.340 0.000 0.000 0.201 348 Q C 1.912 177.904 176.000 -0.014 0.000 0.972 348 Q CA 1.439 57.235 55.803 -0.011 0.000 0.847 348 Q CB -0.234 28.497 28.738 -0.011 0.000 0.903 348 Q HN 0.754 nan 8.270 nan 0.000 0.433 349 I N -0.146 120.415 120.570 -0.015 0.000 2.617 349 I HA -0.152 4.018 4.170 0.000 0.000 0.256 349 I C 2.364 178.470 176.117 -0.018 0.000 1.167 349 I CA 0.500 61.788 61.300 -0.019 0.000 1.469 349 I CB -0.103 37.885 38.000 -0.022 0.000 1.098 349 I HN 0.070 nan 8.210 nan 0.000 0.436 350 R N 0.894 121.385 120.500 -0.015 0.000 2.152 350 R HA -0.147 4.193 4.340 0.000 0.000 0.232 350 R C 2.199 178.492 176.300 -0.013 0.000 1.117 350 R CA 1.300 57.392 56.100 -0.013 0.000 0.981 350 R CB 0.025 30.319 30.300 -0.010 0.000 0.870 350 R HN 0.402 nan 8.270 nan 0.000 0.451 351 Q N -0.862 118.931 119.800 -0.012 0.000 2.250 351 Q HA -0.049 4.291 4.340 0.000 0.000 0.200 351 Q C 1.739 177.732 176.000 -0.012 0.000 0.941 351 Q CA 0.497 56.293 55.803 -0.011 0.000 0.872 351 Q CB 0.402 29.135 28.738 -0.009 0.000 0.965 351 Q HN 0.372 nan 8.270 nan 0.000 0.480 352 Q N 0.393 120.184 119.800 -0.015 0.000 2.248 352 Q HA -0.169 4.171 4.340 0.000 0.000 0.208 352 Q C 1.910 177.900 176.000 -0.018 0.000 0.984 352 Q CA 1.118 56.910 55.803 -0.018 0.000 0.875 352 Q CB -0.154 28.569 28.738 -0.024 0.000 0.910 352 Q HN 0.507 nan 8.270 nan 0.000 0.433 353 I N 0.716 121.275 120.570 -0.018 0.000 2.617 353 I HA -0.175 3.995 4.170 0.000 0.000 0.256 353 I C 1.999 178.110 176.117 -0.012 0.000 1.167 353 I CA 0.617 61.907 61.300 -0.017 0.000 1.469 353 I CB -0.190 37.799 38.000 -0.018 0.000 1.098 353 I HN 0.073 nan 8.210 nan 0.000 0.436 354 E N 1.481 121.675 120.200 -0.010 0.000 2.072 354 E HA -0.155 4.195 4.350 0.000 0.000 0.190 354 E C 1.164 177.761 176.600 -0.005 0.000 0.982 354 E CA 1.020 57.416 56.400 -0.007 0.000 0.803 354 E CB -0.294 29.402 29.700 -0.006 0.000 0.755 354 E HN 0.582 nan 8.360 nan 0.000 0.453 355 E N 1.140 121.336 120.200 -0.006 0.000 2.301 355 E HA 0.254 4.604 4.350 0.000 0.000 0.195 355 E C -0.243 176.355 176.600 -0.003 0.000 1.171 355 E CA -0.308 56.090 56.400 -0.004 0.000 1.142 355 E CB 0.235 29.932 29.700 -0.005 0.000 1.218 355 E HN 0.077 nan 8.360 nan 0.000 0.448 356 A N 1.239 124.057 122.820 -0.003 0.000 2.409 356 A HA 0.150 4.470 4.320 0.000 0.000 0.267 356 A C 1.258 178.845 177.584 0.005 0.000 1.127 356 A CA -0.206 51.830 52.037 -0.001 0.000 0.795 356 A CB 0.151 19.149 19.000 -0.003 0.000 1.061 356 A HN 0.281 nan 8.150 nan 0.000 0.502 357 T N -0.891 113.668 114.554 0.010 0.000 3.001 357 T HA 0.361 4.711 4.350 0.000 0.000 0.251 357 T C 0.657 175.369 174.700 0.021 0.000 1.040 357 T CA 0.595 62.702 62.100 0.013 0.000 0.985 357 T CB -0.049 68.826 68.868 0.012 0.000 1.011 357 T HN 0.781 nan 8.240 nan 0.000 0.509 358 S N -0.780 114.937 115.700 0.029 0.000 2.651 358 S HA 0.414 4.884 4.470 0.000 0.000 0.279 358 S C -0.407 174.225 174.600 0.053 0.000 1.148 358 S CA -0.581 57.647 58.200 0.046 0.000 0.837 358 S CB 1.691 64.931 63.200 0.067 0.000 1.138 358 S HN 0.061 nan 8.310 nan 0.000 0.478 359 D N 0.568 121.008 120.400 0.068 0.000 2.183 359 D HA -0.022 4.618 4.640 0.000 0.000 0.203 359 D C 1.200 177.558 176.300 0.097 0.000 0.969 359 D CA 1.100 55.140 54.000 0.067 0.000 0.842 359 D CB -0.122 40.717 40.800 0.066 0.000 0.957 359 D HN 0.575 nan 8.370 nan 0.000 0.484 360 Y N 2.176 122.473 120.300 -0.004 0.000 2.092 360 Y HA -0.192 4.358 4.550 0.000 0.000 0.282 360 Y C 1.680 177.572 175.900 -0.013 0.000 1.126 360 Y CA 1.748 59.844 58.100 -0.006 0.000 1.111 360 Y CB -0.479 37.978 38.460 -0.006 0.000 0.987 360 Y HN -0.168 nan 8.280 nan 0.000 0.489 361 D N -0.430 120.017 120.400 0.079 0.000 2.220 361 D HA -0.242 4.398 4.640 0.000 0.000 0.198 361 D C 2.232 178.486 176.300 -0.078 0.000 1.001 361 D CA 1.723 55.709 54.000 -0.023 0.000 0.875 361 D CB -0.202 40.615 40.800 0.028 0.000 0.921 361 D HN 0.292 nan 8.370 nan 0.000 0.454 362 R N 0.389 120.859 120.500 -0.049 0.000 2.064 362 R HA -0.121 4.219 4.340 0.000 0.000 0.228 362 R C 1.965 178.213 176.300 -0.087 0.000 1.144 362 R CA 1.104 57.174 56.100 -0.050 0.000 0.932 362 R CB 0.074 30.362 30.300 -0.020 0.000 0.833 362 R HN 0.065 nan 8.270 nan 0.000 0.429 363 E N 1.167 121.303 120.200 -0.106 0.000 2.045 363 E HA -0.250 4.100 4.350 0.000 0.000 0.212 363 E C 1.662 178.163 176.600 -0.164 0.000 1.039 363 E CA 1.406 57.731 56.400 -0.126 0.000 0.860 363 E CB -0.332 29.280 29.700 -0.148 0.000 0.776 363 E HN 0.213 nan 8.360 nan 0.000 0.467 364 K N 0.613 120.847 120.400 -0.277 0.000 2.589 364 K HA -0.061 4.259 4.320 0.000 0.000 0.195 364 K C 2.029 178.538 176.600 -0.151 0.000 1.040 364 K CA 0.477 56.617 56.287 -0.246 0.000 0.950 364 K CB -0.254 32.025 32.500 -0.368 0.000 0.781 364 K HN 0.268 nan 8.250 nan 0.000 0.486 365 L N -0.657 120.495 121.223 -0.118 0.000 2.500 365 L HA 0.026 4.366 4.340 0.000 0.000 0.219 365 L C 2.041 178.877 176.870 -0.058 0.000 1.057 365 L CA 0.247 55.039 54.840 -0.079 0.000 0.854 365 L CB -0.063 41.957 42.059 -0.065 0.000 1.078 365 L HN 0.096 nan 8.230 nan 0.000 0.480 366 Q N 0.094 119.860 119.800 -0.057 0.000 2.297 366 Q HA -0.140 4.200 4.340 0.000 0.000 0.204 366 Q C 1.670 177.649 176.000 -0.036 0.000 0.962 366 Q CA 0.963 56.742 55.803 -0.040 0.000 0.879 366 Q CB 0.224 28.940 28.738 -0.035 0.000 0.947 366 Q HN 0.499 nan 8.270 nan 0.000 0.462 367 E N 0.540 120.712 120.200 -0.047 0.000 2.051 367 E HA -0.074 4.276 4.350 0.000 0.000 0.189 367 E C 2.016 178.600 176.600 -0.028 0.000 0.979 367 E CA 0.298 56.676 56.400 -0.036 0.000 0.803 367 E CB 0.108 29.780 29.700 -0.047 0.000 0.761 367 E HN 0.178 nan 8.360 nan 0.000 0.451 368 R N 0.717 121.193 120.500 -0.039 0.000 2.105 368 R HA -0.148 4.192 4.340 0.000 0.000 0.239 368 R C 2.566 178.854 176.300 -0.019 0.000 1.135 368 R CA 1.617 57.699 56.100 -0.031 0.000 0.967 368 R CB -0.370 29.903 30.300 -0.044 0.000 0.861 368 R HN 0.205 nan 8.270 nan 0.000 0.442 369 V N -2.460 117.441 119.914 -0.021 0.000 2.302 369 V HA -0.026 4.094 4.120 0.000 0.000 0.243 369 V C 2.350 178.438 176.094 -0.009 0.000 1.036 369 V CA 1.451 63.742 62.300 -0.015 0.000 1.020 369 V CB -1.243 30.569 31.823 -0.017 0.000 0.657 369 V HN 0.210 nan 8.190 nan 0.000 0.453 370 A N 1.050 123.864 122.820 -0.010 0.000 1.869 370 A HA -0.323 3.997 4.320 0.000 0.000 0.218 370 A C 2.320 179.903 177.584 -0.001 0.000 1.203 370 A CA 2.929 54.962 52.037 -0.007 0.000 0.638 370 A CB -0.934 18.061 19.000 -0.008 0.000 0.831 370 A HN 0.627 nan 8.150 nan 0.000 0.450 371 K N -1.380 119.023 120.400 0.005 0.000 2.218 371 K HA -0.122 4.198 4.320 0.000 0.000 0.205 371 K C 1.705 178.315 176.600 0.017 0.000 1.046 371 K CA 1.416 57.712 56.287 0.016 0.000 0.933 371 K CB -0.238 32.282 32.500 0.034 0.000 0.728 371 K HN 0.406 nan 8.250 nan 0.000 0.454 372 L N -0.819 120.411 121.223 0.010 0.000 2.477 372 L HA 0.126 4.466 4.340 0.000 0.000 0.220 372 L C 1.683 178.555 176.870 0.004 0.000 1.106 372 L CA 0.739 55.585 54.840 0.010 0.000 0.851 372 L CB 0.279 42.341 42.059 0.005 0.000 0.994 372 L HN 0.024 nan 8.230 nan 0.000 0.462 373 A N -1.305 121.515 122.820 0.001 0.000 1.963 373 A HA 0.348 4.668 4.320 0.000 0.000 0.207 373 A C 1.813 179.396 177.584 -0.002 0.000 1.243 373 A CA 0.516 52.552 52.037 -0.002 0.000 0.728 373 A CB -0.670 18.327 19.000 -0.004 0.000 0.895 373 A HN 0.315 nan 8.150 nan 0.000 0.467 374 G N 0.270 109.069 108.800 -0.003 0.000 3.474 374 G HA2 0.419 4.379 3.960 0.000 0.000 0.269 374 G HA3 0.419 4.379 3.960 0.000 0.000 0.269 374 G C 1.046 175.944 174.900 -0.005 0.000 1.339 374 G CA 0.617 45.714 45.100 -0.005 0.000 1.258 374 G HN 0.790 nan 8.290 nan 0.000 0.560 375 G N 0.191 108.989 108.800 -0.003 0.000 3.304 375 G HA2 -0.225 3.735 3.960 0.000 0.000 0.859 375 G HA3 -0.225 3.735 3.960 0.000 0.000 0.859 375 G C 0.140 175.035 174.900 -0.008 0.000 0.958 375 G CA 1.078 46.176 45.100 -0.003 0.000 0.765 375 G HN 0.957 nan 8.290 nan 0.000 1.149 376 V N -0.613 119.294 119.914 -0.011 0.000 2.971 376 V HA 0.708 4.828 4.120 0.000 0.000 0.309 376 V C 0.382 176.466 176.094 -0.018 0.000 1.130 376 V CA -0.380 61.910 62.300 -0.018 0.000 0.964 376 V CB 1.669 33.479 31.823 -0.022 0.000 1.029 376 V HN 1.425 nan 8.190 nan 0.000 0.427 377 A N 2.629 125.436 122.820 -0.021 0.000 2.309 377 A HA 0.821 5.141 4.320 0.000 0.000 0.298 377 A C -0.725 176.847 177.584 -0.020 0.000 1.165 377 A CA -0.471 51.554 52.037 -0.019 0.000 0.821 377 A CB 1.184 20.172 19.000 -0.021 0.000 1.102 377 A HN 0.795 nan 8.150 nan 0.000 0.500 378 V N 4.327 124.231 119.914 -0.016 0.000 2.443 378 V HA 0.323 4.443 4.120 0.000 0.000 0.293 378 V C -0.589 175.498 176.094 -0.012 0.000 1.021 378 V CA -0.122 62.169 62.300 -0.015 0.000 0.848 378 V CB 1.315 33.130 31.823 -0.014 0.000 0.998 378 V HN 0.749 nan 8.190 nan 0.000 0.424 379 I N 5.569 126.132 120.570 -0.011 0.000 2.328 379 I HA 0.413 4.583 4.170 0.000 0.000 0.287 379 I C 0.096 176.210 176.117 -0.005 0.000 1.012 379 I CA -0.545 60.750 61.300 -0.008 0.000 1.195 379 I CB 1.213 39.208 38.000 -0.007 0.000 1.350 379 I HN 0.440 nan 8.210 nan 0.000 0.464 380 K N 6.181 126.578 120.400 -0.005 0.000 2.266 380 K HA 0.371 4.691 4.320 0.000 0.000 0.274 380 K C -0.296 176.303 176.600 -0.001 0.000 1.090 380 K CA -0.576 55.709 56.287 -0.003 0.000 0.925 380 K CB 1.256 33.754 32.500 -0.004 0.000 1.225 380 K HN 0.343 nan 8.250 nan 0.000 0.458 381 V N 2.426 122.340 119.914 0.000 0.000 3.083 381 V HA -0.132 3.988 4.120 0.000 0.000 0.303 381 V C 1.662 177.756 176.094 0.001 0.000 1.151 381 V CA 0.491 62.792 62.300 0.002 0.000 1.275 381 V CB 0.123 31.948 31.823 0.004 0.000 0.950 381 V HN 0.950 nan 8.190 nan 0.000 0.506 382 G N 1.296 110.097 108.800 0.002 0.000 2.393 382 G HA2 0.510 4.470 3.960 0.000 0.000 0.268 382 G HA3 0.510 4.470 3.960 0.000 0.000 0.268 382 G C 0.126 175.027 174.900 0.002 0.000 1.472 382 G CA 0.470 45.571 45.100 0.001 0.000 1.059 382 G HN 1.376 nan 8.290 nan 0.000 0.555 383 A N -3.524 119.297 122.820 0.002 0.000 5.139 383 A HA 0.841 5.161 4.320 0.000 0.000 0.164 383 A C 0.074 177.659 177.584 0.002 0.000 0.803 383 A CA 0.755 52.793 52.037 0.002 0.000 1.038 383 A CB -0.299 18.701 19.000 0.001 0.000 2.123 383 A HN 2.574 nan 8.150 nan 0.000 0.998 384 A N -0.600 122.221 122.820 0.002 0.000 3.033 384 A HA 0.574 4.894 4.320 0.000 0.000 0.262 384 A C 1.019 178.604 177.584 0.002 0.000 1.301 384 A CA 1.156 53.194 52.037 0.002 0.000 0.727 384 A CB -2.619 16.382 19.000 0.001 0.000 1.094 384 A HN 3.567 nan 8.150 nan 0.000 0.374 385 T N -2.163 112.392 114.554 0.002 0.000 0.541 385 T HA -0.089 4.261 4.350 0.000 0.000 0.774 385 T C 0.384 175.086 174.700 0.003 0.000 0.992 385 T CA 1.507 63.608 62.100 0.002 0.000 4.077 385 T CB -1.029 67.841 68.868 0.002 0.000 2.303 385 T HN 1.897 nan 8.240 nan 0.000 0.398 386 E N 0.935 121.137 120.200 0.003 0.000 2.058 386 E HA -0.126 4.224 4.350 0.000 0.000 0.194 386 E C 2.192 178.795 176.600 0.004 0.000 0.997 386 E CA 2.067 58.469 56.400 0.004 0.000 0.801 386 E CB -0.184 29.519 29.700 0.004 0.000 0.746 386 E HN 0.646 nan 8.360 nan 0.000 0.450 387 V N 1.375 121.291 119.914 0.004 0.000 2.332 387 V HA -0.274 3.846 4.120 0.000 0.000 0.248 387 V C 2.072 178.168 176.094 0.004 0.000 1.055 387 V CA 2.255 64.558 62.300 0.004 0.000 1.038 387 V CB -0.533 31.292 31.823 0.004 0.000 0.651 387 V HN 0.309 nan 8.190 nan 0.000 0.450 388 E N -0.803 119.399 120.200 0.004 0.000 2.158 388 E HA -0.138 4.212 4.350 0.000 0.000 0.191 388 E C 2.193 178.795 176.600 0.004 0.000 0.982 388 E CA 0.878 57.280 56.400 0.004 0.000 0.823 388 E CB -0.195 29.507 29.700 0.003 0.000 0.766 388 E HN 0.420 nan 8.360 nan 0.000 0.468 389 M N 1.244 120.847 119.600 0.004 0.000 2.086 389 M HA -0.142 4.338 4.480 0.000 0.000 0.261 389 M C 1.574 177.877 176.300 0.006 0.000 1.067 389 M CA 1.507 56.810 55.300 0.004 0.000 1.116 389 M CB -0.141 32.462 32.600 0.004 0.000 1.348 389 M HN -0.148 nan 8.290 nan 0.000 0.407 390 K N 0.134 120.538 120.400 0.006 0.000 2.439 390 K HA -0.111 4.209 4.320 0.000 0.000 0.197 390 K C 1.744 178.349 176.600 0.008 0.000 1.041 390 K CA 0.774 57.065 56.287 0.007 0.000 0.970 390 K CB -0.203 32.302 32.500 0.008 0.000 0.773 390 K HN 0.594 nan 8.250 nan 0.000 0.479 391 E N 0.956 121.160 120.200 0.007 0.000 2.102 391 E HA -0.075 4.275 4.350 0.000 0.000 0.190 391 E C 1.880 178.484 176.600 0.008 0.000 0.971 391 E CA 0.462 56.866 56.400 0.007 0.000 0.821 391 E CB 0.277 29.980 29.700 0.005 0.000 0.777 391 E HN 0.080 nan 8.360 nan 0.000 0.460 392 K N 1.163 121.567 120.400 0.007 0.000 2.062 392 K HA -0.155 4.165 4.320 0.000 0.000 0.205 392 K C 2.237 178.843 176.600 0.010 0.000 1.051 392 K CA 1.174 57.465 56.287 0.008 0.000 0.941 392 K CB 0.017 32.520 32.500 0.006 0.000 0.719 392 K HN -0.088 nan 8.250 nan 0.000 0.440 393 K N 0.345 120.751 120.400 0.010 0.000 2.059 393 K HA -0.223 4.097 4.320 0.000 0.000 0.212 393 K C 1.910 178.520 176.600 0.017 0.000 1.050 393 K CA 1.616 57.910 56.287 0.012 0.000 0.927 393 K CB -0.223 32.284 32.500 0.011 0.000 0.714 393 K HN 0.214 nan 8.250 nan 0.000 0.447 394 A N 1.444 124.273 122.820 0.016 0.000 1.845 394 A HA -0.162 4.158 4.320 0.000 0.000 0.215 394 A C 2.060 179.656 177.584 0.020 0.000 1.195 394 A CA 1.650 53.697 52.037 0.018 0.000 0.616 394 A CB -0.586 18.422 19.000 0.012 0.000 0.832 394 A HN 0.378 nan 8.150 nan 0.000 0.443 395 R N -0.627 119.883 120.500 0.016 0.000 2.170 395 R HA -0.103 4.237 4.340 0.000 0.000 0.242 395 R C 1.916 178.230 176.300 0.022 0.000 1.145 395 R CA 1.300 57.410 56.100 0.016 0.000 0.984 395 R CB -0.573 29.734 30.300 0.012 0.000 0.869 395 R HN 0.425 nan 8.270 nan 0.000 0.455 396 V N 1.014 120.942 119.914 0.023 0.000 2.283 396 V HA -0.203 3.917 4.120 0.000 0.000 0.243 396 V C 1.989 178.107 176.094 0.040 0.000 1.039 396 V CA 1.714 64.028 62.300 0.024 0.000 1.016 396 V CB -0.344 31.489 31.823 0.017 0.000 0.650 396 V HN 0.315 nan 8.190 nan 0.000 0.449 397 E N 0.465 120.696 120.200 0.052 0.000 2.049 397 E HA -0.266 4.084 4.350 0.000 0.000 0.198 397 E C 2.306 178.993 176.600 0.145 0.000 1.007 397 E CA 1.563 58.022 56.400 0.098 0.000 0.809 397 E CB -0.428 29.330 29.700 0.097 0.000 0.749 397 E HN 0.581 nan 8.360 nan 0.000 0.450 398 A N 1.378 124.249 122.820 0.085 0.000 1.908 398 A HA -0.191 4.129 4.320 0.000 0.000 0.218 398 A C 2.354 179.990 177.584 0.087 0.000 1.181 398 A CA 1.977 54.053 52.037 0.066 0.000 0.627 398 A CB -0.774 18.239 19.000 0.022 0.000 0.818 398 A HN 0.317 nan 8.150 nan 0.000 0.445 399 A N -0.277 122.580 122.820 0.063 0.000 1.832 399 A HA 0.018 4.338 4.320 0.000 0.000 0.214 399 A C 2.127 179.745 177.584 0.057 0.000 1.200 399 A CA 1.734 53.800 52.037 0.049 0.000 0.610 399 A CB -0.945 18.074 19.000 0.030 0.000 0.842 399 A HN 0.963 nan 8.150 nan 0.000 0.444 400 L N -0.277 120.973 121.223 0.045 0.000 2.010 400 L HA -0.298 4.042 4.340 0.000 0.000 0.219 400 L C 2.268 179.147 176.870 0.015 0.000 1.077 400 L CA 2.838 57.686 54.840 0.013 0.000 0.773 400 L CB -1.223 40.829 42.059 -0.012 0.000 0.892 400 L HN 0.578 nan 8.230 nan 0.000 0.436 401 H N -0.165 118.905 119.070 -0.001 0.000 2.355 401 H HA -0.212 4.344 4.556 0.000 0.000 0.293 401 H C 2.078 177.408 175.328 0.002 0.000 1.060 401 H CA 2.275 58.323 56.048 0.000 0.000 1.167 401 H CB -0.633 29.129 29.762 0.001 0.000 1.376 401 H HN 0.536 nan 8.280 nan 0.000 0.549 402 A N 0.036 122.959 122.820 0.172 0.000 1.997 402 A HA -0.228 4.092 4.320 0.000 0.000 0.221 402 A C 2.682 180.300 177.584 0.056 0.000 1.172 402 A CA 2.373 54.465 52.037 0.092 0.000 0.645 402 A CB -1.036 18.001 19.000 0.061 0.000 0.813 402 A HN 0.527 nan 8.150 nan 0.000 0.454 403 T N -0.869 113.711 114.554 0.044 0.000 2.643 403 T HA -0.150 4.200 4.350 0.000 0.000 0.264 403 T C 2.167 176.874 174.700 0.012 0.000 1.045 403 T CA 1.351 63.464 62.100 0.021 0.000 1.155 403 T CB -0.274 68.601 68.868 0.011 0.000 0.863 403 T HN 0.364 nan 8.240 nan 0.000 0.420 404 R N 1.268 121.767 120.500 -0.001 0.000 2.159 404 R HA -0.114 4.226 4.340 0.000 0.000 0.249 404 R C 2.428 178.731 176.300 0.005 0.000 1.136 404 R CA 1.977 58.069 56.100 -0.014 0.000 0.951 404 R CB -1.229 29.042 30.300 -0.049 0.000 0.876 404 R HN 0.455 nan 8.270 nan 0.000 0.440 405 A N -0.470 122.366 122.820 0.025 0.000 2.216 405 A HA 0.058 4.378 4.320 0.000 0.000 0.214 405 A C 2.073 179.671 177.584 0.023 0.000 1.160 405 A CA 1.532 53.588 52.037 0.032 0.000 0.725 405 A CB -0.262 18.770 19.000 0.054 0.000 0.784 405 A HN 0.430 nan 8.150 nan 0.000 0.472 406 A N -0.925 121.906 122.820 0.019 0.000 1.924 406 A HA 0.227 4.547 4.320 0.000 0.000 0.211 406 A C 2.024 179.614 177.584 0.010 0.000 1.198 406 A CA 1.008 53.054 52.037 0.015 0.000 0.657 406 A CB -0.576 18.434 19.000 0.016 0.000 0.852 406 A HN 0.283 nan 8.150 nan 0.000 0.454 407 V N 0.687 120.606 119.914 0.007 0.000 2.324 407 V HA -0.317 3.803 4.120 0.000 0.000 0.250 407 V C 2.389 178.485 176.094 0.004 0.000 1.060 407 V CA 2.481 64.783 62.300 0.003 0.000 1.042 407 V CB -0.865 30.957 31.823 -0.001 0.000 0.650 407 V HN 0.614 nan 8.190 nan 0.000 0.450 408 E N -0.016 120.187 120.200 0.005 0.000 2.001 408 E HA -0.166 4.184 4.350 0.000 0.000 0.193 408 E C 1.550 178.153 176.600 0.006 0.000 0.994 408 E CA 1.391 57.794 56.400 0.005 0.000 0.815 408 E CB -0.054 29.650 29.700 0.007 0.000 0.770 408 E HN 0.652 nan 8.360 nan 0.000 0.453 409 E N -0.172 120.032 120.200 0.007 0.000 2.585 409 E HA 0.244 4.594 4.350 0.000 0.000 0.206 409 E C 0.140 176.744 176.600 0.007 0.000 1.007 409 E CA -0.007 56.396 56.400 0.006 0.000 1.028 409 E CB 1.169 30.871 29.700 0.004 0.000 1.087 409 E HN 0.336 nan 8.360 nan 0.000 0.455 410 G N 1.059 109.864 108.800 0.008 0.000 2.598 410 G HA2 -0.262 3.698 3.960 0.000 0.000 0.244 410 G HA3 -0.262 3.698 3.960 0.000 0.000 0.244 410 G C -0.192 174.715 174.900 0.012 0.000 1.302 410 G CA -0.261 44.844 45.100 0.009 0.000 0.903 410 G HN 0.645 nan 8.290 nan 0.000 0.575 411 V N -3.138 116.784 119.914 0.012 0.000 3.147 411 V HA 0.973 5.093 4.120 0.000 0.000 0.306 411 V C -0.157 175.946 176.094 0.015 0.000 1.209 411 V CA 0.400 62.709 62.300 0.014 0.000 1.023 411 V CB 1.468 33.300 31.823 0.015 0.000 1.059 411 V HN 2.636 nan 8.190 nan 0.000 0.435 412 V N 1.923 121.847 119.914 0.017 0.000 3.178 412 V HA 0.890 5.010 4.120 0.000 0.000 0.302 412 V C 0.467 176.574 176.094 0.021 0.000 1.262 412 V CA -0.251 62.060 62.300 0.019 0.000 1.030 412 V CB 1.838 33.672 31.823 0.017 0.000 1.074 412 V HN 2.700 nan 8.190 nan 0.000 0.438 413 A N 3.649 126.485 122.820 0.026 0.000 2.500 413 A HA 0.394 4.714 4.320 0.000 0.000 0.286 413 A C 1.083 178.681 177.584 0.024 0.000 1.170 413 A CA 1.125 53.179 52.037 0.029 0.000 0.951 413 A CB -1.357 17.666 19.000 0.038 0.000 0.965 413 A HN 2.113 nan 8.150 nan 0.000 0.551 414 G N 1.460 110.272 108.800 0.021 0.000 2.468 414 G HA2 0.508 4.468 3.960 0.000 0.000 0.264 414 G HA3 0.508 4.468 3.960 0.000 0.000 0.264 414 G C 1.260 176.172 174.900 0.019 0.000 1.460 414 G CA -0.049 45.062 45.100 0.018 0.000 1.060 414 G HN 2.222 nan 8.290 nan 0.000 0.543 415 G N -2.150 106.660 108.800 0.017 0.000 2.283 415 G HA2 0.224 4.184 3.960 0.000 0.000 0.280 415 G HA3 0.224 4.184 3.960 0.000 0.000 0.280 415 G C 1.510 176.420 174.900 0.016 0.000 1.029 415 G CA 1.191 46.303 45.100 0.019 0.000 0.840 415 G HN 2.477 nan 8.290 nan 0.000 0.505 416 G N -2.804 106.002 108.800 0.010 0.000 2.284 416 G HA2 -0.199 3.761 3.960 0.000 0.000 0.247 416 G HA3 -0.199 3.761 3.960 0.000 0.000 0.247 416 G C 1.965 176.869 174.900 0.006 0.000 1.012 416 G CA 1.864 46.966 45.100 0.003 0.000 0.618 416 G HN 2.056 nan 8.290 nan 0.000 0.521 417 V N -0.821 119.101 119.914 0.014 0.000 2.270 417 V HA 0.263 4.383 4.120 0.000 0.000 0.245 417 V C 3.108 179.215 176.094 0.021 0.000 1.043 417 V CA 2.422 64.733 62.300 0.018 0.000 1.014 417 V CB -1.792 30.046 31.823 0.025 0.000 0.645 417 V HN 1.756 nan 8.190 nan 0.000 0.447 418 A N 1.538 124.370 122.820 0.021 0.000 1.899 418 A HA -0.304 4.016 4.320 0.000 0.000 0.230 418 A C 2.280 179.874 177.584 0.017 0.000 1.593 418 A CA 3.230 55.279 52.037 0.020 0.000 0.728 418 A CB -1.150 17.860 19.000 0.017 0.000 0.848 418 A HN 0.635 nan 8.150 nan 0.000 0.490 419 L N -0.964 120.267 121.223 0.013 0.000 1.988 419 L HA -0.170 4.170 4.340 0.000 0.000 0.207 419 L C 2.626 179.503 176.870 0.012 0.000 1.071 419 L CA 1.717 56.563 54.840 0.010 0.000 0.744 419 L CB -0.803 41.260 42.059 0.007 0.000 0.893 419 L HN 0.452 nan 8.230 nan 0.000 0.433 420 I N -0.318 120.259 120.570 0.011 0.000 2.315 420 I HA -0.310 3.860 4.170 0.000 0.000 0.251 420 I C 2.811 178.941 176.117 0.021 0.000 1.125 420 I CA 0.950 62.258 61.300 0.013 0.000 1.392 420 I CB -0.472 37.535 38.000 0.012 0.000 1.065 420 I HN 0.289 nan 8.210 nan 0.000 0.424 421 R N 1.522 122.038 120.500 0.026 0.000 2.082 421 R HA -0.112 4.228 4.340 0.000 0.000 0.228 421 R C 2.199 178.514 176.300 0.025 0.000 1.140 421 R CA 1.886 58.006 56.100 0.034 0.000 0.920 421 R CB -1.131 29.193 30.300 0.039 0.000 0.828 421 R HN 0.103 nan 8.270 nan 0.000 0.430 422 V N 1.276 121.202 119.914 0.020 0.000 2.218 422 V HA -0.345 3.775 4.120 0.000 0.000 0.251 422 V C 2.284 178.386 176.094 0.012 0.000 1.057 422 V CA 2.604 64.913 62.300 0.014 0.000 1.022 422 V CB -1.255 30.574 31.823 0.010 0.000 0.645 422 V HN 0.625 nan 8.190 nan 0.000 0.451 423 A N 0.225 123.051 122.820 0.011 0.000 2.245 423 A HA -0.183 4.137 4.320 0.000 0.000 0.217 423 A C 2.334 179.924 177.584 0.011 0.000 1.171 423 A CA 2.051 54.093 52.037 0.009 0.000 0.688 423 A CB -0.613 18.391 19.000 0.007 0.000 0.781 423 A HN 0.795 nan 8.150 nan 0.000 0.479 424 S N -1.001 114.708 115.700 0.015 0.000 2.478 424 S HA 0.046 4.516 4.470 0.000 0.000 0.222 424 S C 1.671 176.279 174.600 0.014 0.000 1.008 424 S CA 0.716 58.926 58.200 0.017 0.000 0.928 424 S CB -0.025 63.189 63.200 0.024 0.000 0.781 424 S HN 0.618 nan 8.310 nan 0.000 0.518 425 K N 1.395 121.803 120.400 0.014 0.000 2.044 425 K HA 0.266 4.586 4.320 0.000 0.000 0.204 425 K C 1.234 177.839 176.600 0.008 0.000 1.045 425 K CA 0.739 57.033 56.287 0.011 0.000 0.951 425 K CB -0.427 32.080 32.500 0.011 0.000 0.738 425 K HN 0.304 nan 8.250 nan 0.000 0.443 426 L N 1.727 122.954 121.223 0.007 0.000 2.962 426 L HA -0.036 4.304 4.340 0.000 0.000 0.263 426 L C 1.708 178.580 176.870 0.004 0.000 1.152 426 L CA -0.337 54.505 54.840 0.005 0.000 0.954 426 L CB -0.723 41.338 42.059 0.004 0.000 1.213 426 L HN 0.201 nan 8.230 nan 0.000 0.422 427 A N -0.687 122.136 122.820 0.005 0.000 2.172 427 A HA -0.131 4.189 4.320 0.000 0.000 0.216 427 A C 1.755 179.341 177.584 0.003 0.000 1.154 427 A CA 1.121 53.161 52.037 0.004 0.000 0.701 427 A CB -0.137 18.866 19.000 0.005 0.000 0.789 427 A HN 0.390 nan 8.150 nan 0.000 0.465 428 D N -1.142 119.260 120.400 0.003 0.000 2.389 428 D HA 0.100 4.740 4.640 0.000 0.000 0.206 428 D C 0.340 176.641 176.300 0.001 0.000 1.055 428 D CA -0.206 53.796 54.000 0.002 0.000 0.856 428 D CB 0.037 40.838 40.800 0.002 0.000 0.957 428 D HN 0.346 nan 8.370 nan 0.000 0.509 429 L N 2.247 123.471 121.223 0.002 0.000 2.578 429 L HA 0.007 4.347 4.340 0.000 0.000 0.279 429 L C 0.186 177.057 176.870 0.001 0.000 1.227 429 L CA 0.763 55.603 54.840 0.001 0.000 0.900 429 L CB 0.073 42.133 42.059 0.001 0.000 1.144 429 L HN -0.158 nan 8.230 nan 0.000 0.496 430 R N 3.121 123.621 120.500 0.000 0.000 2.817 430 R HA 0.718 5.058 4.340 0.000 0.000 0.268 430 R C -0.257 176.043 176.300 -0.000 0.000 1.027 430 R CA -0.345 55.755 56.100 -0.000 0.000 0.928 430 R CB 1.446 31.746 30.300 -0.000 0.000 1.228 430 R HN 0.791 nan 8.270 nan 0.000 0.469 431 G N -0.358 108.442 108.800 -0.001 0.000 3.212 431 G HA2 0.223 4.183 3.960 0.000 0.000 0.188 431 G HA3 0.223 4.183 3.960 0.000 0.000 0.188 431 G C 0.022 174.921 174.900 -0.001 0.000 1.254 431 G CA -0.188 44.912 45.100 -0.001 0.000 0.957 431 G HN 0.412 nan 8.290 nan 0.000 0.596 432 Q N -0.376 119.423 119.800 -0.001 0.000 2.250 432 Q HA 0.115 4.455 4.340 0.000 0.000 0.200 432 Q C -0.105 175.894 176.000 -0.002 0.000 0.941 432 Q CA 0.681 56.483 55.803 -0.001 0.000 0.872 432 Q CB 0.150 28.887 28.738 -0.002 0.000 0.965 432 Q HN 0.587 nan 8.270 nan 0.000 0.480 433 N N -1.517 117.182 118.700 -0.002 0.000 2.321 433 N HA 0.402 5.142 4.740 0.000 0.000 0.290 433 N C -0.045 175.464 175.510 -0.001 0.000 1.212 433 N CA -0.026 53.023 53.050 -0.002 0.000 0.767 433 N CB 0.731 39.216 38.487 -0.002 0.000 1.494 433 N HN -0.073 nan 8.380 nan 0.000 0.479 434 A N 0.505 123.324 122.820 -0.001 0.000 1.915 434 A HA -0.262 4.058 4.320 0.000 0.000 0.220 434 A C 1.035 178.619 177.584 -0.001 0.000 1.198 434 A CA 2.109 54.145 52.037 -0.001 0.000 0.647 434 A CB -1.018 17.981 19.000 -0.001 0.000 0.825 434 A HN 0.761 nan 8.150 nan 0.000 0.456 435 D N -1.174 119.225 120.400 -0.001 0.000 2.411 435 D HA -0.069 4.571 4.640 0.000 0.000 0.226 435 D C 1.680 177.980 176.300 -0.001 0.000 0.988 435 D CA 1.025 55.024 54.000 -0.001 0.000 0.938 435 D CB -0.054 40.744 40.800 -0.002 0.000 0.883 435 D HN 0.735 nan 8.370 nan 0.000 0.525 436 Q N -0.971 118.829 119.800 -0.001 0.000 2.422 436 Q HA 0.089 4.429 4.340 0.000 0.000 0.255 436 Q C 1.423 177.423 176.000 -0.001 0.000 0.864 436 Q CA -0.213 55.589 55.803 -0.001 0.000 0.968 436 Q CB 0.523 29.260 28.738 -0.001 0.000 1.130 436 Q HN 0.036 nan 8.270 nan 0.000 0.556 437 N N 0.182 118.882 118.700 -0.000 0.000 2.166 437 N HA -0.125 4.615 4.740 0.000 0.000 0.186 437 N C 1.688 177.198 175.510 0.000 0.000 1.019 437 N CA 1.090 54.140 53.050 -0.000 0.000 0.856 437 N CB -0.013 38.474 38.487 -0.000 0.000 0.993 437 N HN 0.046 nan 8.380 nan 0.000 0.426 438 V N 0.743 120.657 119.914 0.000 0.000 2.548 438 V HA -0.076 4.044 4.120 0.000 0.000 0.249 438 V C 2.301 178.395 176.094 0.001 0.000 1.055 438 V CA 1.731 64.031 62.300 0.000 0.000 1.065 438 V CB -1.020 30.803 31.823 0.000 0.000 0.681 438 V HN 0.325 nan 8.190 nan 0.000 0.462 439 G N -0.528 108.273 108.800 0.000 0.000 2.535 439 G HA2 -0.142 3.818 3.960 0.000 0.000 0.218 439 G HA3 -0.142 3.818 3.960 0.000 0.000 0.218 439 G C 1.390 176.290 174.900 0.001 0.000 1.122 439 G CA 0.740 45.840 45.100 0.001 0.000 0.769 439 G HN 0.515 nan 8.290 nan 0.000 0.549 440 I N -0.550 120.021 120.570 0.001 0.000 2.726 440 I HA 0.055 4.225 4.170 0.000 0.000 0.243 440 I C 2.388 178.506 176.117 0.001 0.000 1.082 440 I CA 0.156 61.457 61.300 0.001 0.000 1.447 440 I CB -0.115 37.885 38.000 0.001 0.000 1.250 440 I HN -0.166 nan 8.210 nan 0.000 0.453 441 K N 1.042 121.442 120.400 0.001 0.000 2.127 441 K HA -0.194 4.126 4.320 0.000 0.000 0.212 441 K C 2.075 178.676 176.600 0.002 0.000 1.050 441 K CA 1.232 57.520 56.287 0.001 0.000 0.929 441 K CB -1.016 31.485 32.500 0.001 0.000 0.715 441 K HN 0.193 nan 8.250 nan 0.000 0.457 442 V N 1.219 121.134 119.914 0.001 0.000 2.295 442 V HA -0.249 3.871 4.120 0.000 0.000 0.246 442 V C 2.415 178.511 176.094 0.002 0.000 1.049 442 V CA 2.042 64.343 62.300 0.002 0.000 1.024 442 V CB -0.723 31.101 31.823 0.002 0.000 0.648 442 V HN 0.372 nan 8.190 nan 0.000 0.447 443 A N -0.832 121.990 122.820 0.002 0.000 2.019 443 A HA -0.100 4.220 4.320 0.000 0.000 0.219 443 A C 2.138 179.724 177.584 0.003 0.000 1.164 443 A CA 1.547 53.586 52.037 0.003 0.000 0.644 443 A CB -0.363 18.639 19.000 0.002 0.000 0.805 443 A HN 0.538 nan 8.150 nan 0.000 0.449 444 L N -1.555 119.670 121.223 0.002 0.000 2.071 444 L HA -0.021 4.319 4.340 0.000 0.000 0.201 444 L C 2.639 179.511 176.870 0.002 0.000 1.076 444 L CA 1.272 56.114 54.840 0.003 0.000 0.755 444 L CB -0.589 41.472 42.059 0.003 0.000 0.915 444 L HN 0.374 nan 8.230 nan 0.000 0.445 445 R N 0.900 121.401 120.500 0.002 0.000 2.261 445 R HA -0.174 4.166 4.340 0.000 0.000 0.236 445 R C 1.657 177.957 176.300 -0.000 0.000 1.141 445 R CA 1.294 57.394 56.100 0.000 0.000 1.001 445 R CB -0.091 30.209 30.300 0.000 0.000 0.866 445 R HN 0.383 nan 8.270 nan 0.000 0.468 446 A N -0.399 122.422 122.820 0.001 0.000 2.307 446 A HA 0.137 4.457 4.320 0.000 0.000 0.218 446 A C 1.446 179.031 177.584 0.002 0.000 1.228 446 A CA -0.067 51.971 52.037 0.001 0.000 0.857 446 A CB 0.080 19.082 19.000 0.003 0.000 0.897 446 A HN 0.317 nan 8.150 nan 0.000 0.495 447 M N -1.434 118.167 119.600 0.001 0.000 2.461 447 M HA 0.124 4.604 4.480 0.000 0.000 0.255 447 M C 1.050 177.349 176.300 -0.001 0.000 1.137 447 M CA 0.425 55.726 55.300 0.002 0.000 1.086 447 M CB 0.172 32.774 32.600 0.003 0.000 1.356 447 M HN 0.326 nan 8.290 nan 0.000 0.487 448 E N 1.110 121.309 120.200 -0.003 0.000 2.511 448 E HA 0.044 4.394 4.350 0.000 0.000 0.196 448 E C 1.740 178.332 176.600 -0.013 0.000 1.066 448 E CA 0.187 56.582 56.400 -0.008 0.000 0.871 448 E CB 0.147 29.842 29.700 -0.008 0.000 0.863 448 E HN 0.459 nan 8.360 nan 0.000 0.520 449 A N 2.090 124.904 122.820 -0.010 0.000 1.826 449 A HA -0.050 4.270 4.320 0.000 0.000 0.214 449 A C -0.382 177.193 177.584 -0.016 0.000 1.212 449 A CA 0.709 52.739 52.037 -0.012 0.000 0.605 449 A CB -1.461 17.535 19.000 -0.006 0.000 0.861 449 A HN 0.081 nan 8.150 nan 0.000 0.447 450 P HA -0.217 nan 4.420 nan 0.000 0.219 450 P C 1.682 178.969 177.300 -0.022 0.000 1.158 450 P CA 1.454 64.548 63.100 -0.011 0.000 0.895 450 P CB -0.079 31.619 31.700 -0.004 0.000 0.792 451 L N -0.683 120.523 121.223 -0.027 0.000 1.961 451 L HA -0.110 4.230 4.340 0.000 0.000 0.209 451 L C 2.420 179.248 176.870 -0.069 0.000 1.075 451 L CA 1.796 56.608 54.840 -0.047 0.000 0.749 451 L CB -0.918 41.112 42.059 -0.049 0.000 0.890 451 L HN -0.283 nan 8.230 nan 0.000 0.433 452 R N -1.012 119.450 120.500 -0.062 0.000 2.257 452 R HA -0.310 4.030 4.340 0.000 0.000 0.265 452 R C 2.249 178.512 176.300 -0.062 0.000 1.191 452 R CA 1.929 57.990 56.100 -0.066 0.000 1.010 452 R CB -0.341 29.933 30.300 -0.043 0.000 0.883 452 R HN 0.493 nan 8.270 nan 0.000 0.473 453 Q N 0.537 120.308 119.800 -0.048 0.000 2.008 453 Q HA -0.011 4.329 4.340 0.000 0.000 0.196 453 Q C 1.890 177.863 176.000 -0.045 0.000 0.973 453 Q CA 1.440 57.220 55.803 -0.039 0.000 0.826 453 Q CB -0.060 28.663 28.738 -0.025 0.000 0.894 453 Q HN 0.341 nan 8.270 nan 0.000 0.439 454 I N -0.049 120.495 120.570 -0.044 0.000 2.248 454 I HA -0.244 3.926 4.170 0.000 0.000 0.248 454 I C 1.943 178.021 176.117 -0.064 0.000 1.107 454 I CA 0.907 62.184 61.300 -0.038 0.000 1.373 454 I CB -0.604 37.382 38.000 -0.023 0.000 1.055 454 I HN 0.018 nan 8.210 nan 0.000 0.418 455 V N 0.917 120.757 119.914 -0.122 0.000 2.867 455 V HA -0.204 3.916 4.120 0.000 0.000 0.260 455 V C 2.202 178.230 176.094 -0.109 0.000 1.099 455 V CA 1.335 63.521 62.300 -0.190 0.000 1.122 455 V CB -0.383 31.271 31.823 -0.281 0.000 0.708 455 V HN 0.372 nan 8.190 nan 0.000 0.490 456 L N 0.082 121.263 121.223 -0.071 0.000 2.298 456 L HA 0.202 4.542 4.340 0.000 0.000 0.209 456 L C 1.805 178.657 176.870 -0.029 0.000 1.084 456 L CA 1.275 56.088 54.840 -0.046 0.000 0.816 456 L CB -0.443 41.594 42.059 -0.037 0.000 0.967 456 L HN 0.248 nan 8.230 nan 0.000 0.460 457 N N -1.255 117.430 118.700 -0.025 0.000 2.575 457 N HA -0.051 4.689 4.740 0.000 0.000 0.192 457 N C 0.618 176.124 175.510 -0.007 0.000 1.200 457 N CA 0.675 53.717 53.050 -0.013 0.000 0.897 457 N CB -0.343 38.138 38.487 -0.010 0.000 0.990 457 N HN 0.367 nan 8.380 nan 0.000 0.449 458 C N -1.391 117.903 119.300 -0.010 0.000 3.386 458 C HA 0.393 4.853 4.460 0.000 0.000 0.279 458 C C 1.639 176.630 174.990 0.002 0.000 1.508 458 C CA -0.390 58.631 59.018 0.005 0.000 1.801 458 C CB -0.476 27.278 27.740 0.024 0.000 2.798 458 C HN 0.482 nan 8.230 nan 0.000 0.605 459 G N 1.774 110.569 108.800 -0.008 0.000 2.200 459 G HA2 -0.218 3.742 3.960 0.000 0.000 0.267 459 G HA3 -0.218 3.742 3.960 0.000 0.000 0.267 459 G C -0.213 174.683 174.900 -0.007 0.000 0.993 459 G CA 0.591 45.688 45.100 -0.006 0.000 0.701 459 G HN 0.582 nan 8.290 nan 0.000 0.524 460 E N 0.994 121.184 120.200 -0.016 0.000 2.174 460 E HA 0.276 4.626 4.350 0.000 0.000 0.282 460 E C 0.447 177.020 176.600 -0.045 0.000 0.992 460 E CA -0.519 55.870 56.400 -0.019 0.000 0.803 460 E CB 0.745 30.435 29.700 -0.017 0.000 1.090 460 E HN 0.581 nan 8.360 nan 0.000 0.396 461 E N 4.284 124.469 120.200 -0.025 0.000 2.757 461 E HA -0.097 4.253 4.350 0.000 0.000 0.238 461 E C -1.562 175.005 176.600 -0.056 0.000 1.057 461 E CA -0.817 55.566 56.400 -0.029 0.000 0.952 461 E CB 0.216 29.911 29.700 -0.008 0.000 0.934 461 E HN 0.213 nan 8.360 nan 0.000 0.518 462 P HA -0.141 nan 4.420 nan 0.000 0.219 462 P C 1.028 178.292 177.300 -0.059 0.000 1.150 462 P CA 0.811 63.857 63.100 -0.090 0.000 0.814 462 P CB 0.303 31.958 31.700 -0.075 0.000 0.787 463 S N -0.272 115.407 115.700 -0.036 0.000 2.390 463 S HA -0.185 4.285 4.470 0.000 0.000 0.234 463 S C 1.927 176.520 174.600 -0.012 0.000 1.063 463 S CA 1.918 60.106 58.200 -0.019 0.000 1.108 463 S CB -1.621 61.572 63.200 -0.011 0.000 0.975 463 S HN -0.003 nan 8.310 nan 0.000 0.442 464 V N 1.218 121.128 119.914 -0.007 0.000 2.278 464 V HA -0.074 4.046 4.120 0.000 0.000 0.238 464 V C 2.358 178.467 176.094 0.026 0.000 1.039 464 V CA 1.225 63.535 62.300 0.017 0.000 1.017 464 V CB -1.000 30.846 31.823 0.038 0.000 0.657 464 V HN 0.362 nan 8.190 nan 0.000 0.462 465 V N 0.757 120.671 119.914 -0.000 0.000 2.353 465 V HA -0.400 3.720 4.120 0.000 0.000 0.260 465 V C 2.625 178.717 176.094 -0.002 0.000 1.091 465 V CA 2.508 64.795 62.300 -0.022 0.000 1.088 465 V CB -1.339 30.254 31.823 -0.384 0.000 0.672 465 V HN 0.593 nan 8.190 nan 0.000 0.455 466 A N 0.227 123.024 122.820 -0.039 0.000 1.832 466 A HA -0.247 4.073 4.320 0.000 0.000 0.214 466 A C 2.054 179.645 177.584 0.012 0.000 1.204 466 A CA 1.931 53.956 52.037 -0.020 0.000 0.606 466 A CB -0.921 18.061 19.000 -0.030 0.000 0.849 466 A HN 0.614 nan 8.150 nan 0.000 0.445 467 N N -0.548 118.158 118.700 0.012 0.000 2.111 467 N HA -0.195 4.545 4.740 0.000 0.000 0.197 467 N C 1.605 177.133 175.510 0.029 0.000 1.011 467 N CA 2.767 55.828 53.050 0.018 0.000 0.880 467 N CB -0.535 37.961 38.487 0.015 0.000 1.031 467 N HN 0.393 nan 8.380 nan 0.000 0.444 468 T N -0.822 113.754 114.554 0.037 0.000 2.812 468 T HA -0.016 4.334 4.350 0.000 0.000 0.264 468 T C 1.835 176.560 174.700 0.041 0.000 1.042 468 T CA 1.137 63.248 62.100 0.019 0.000 1.140 468 T CB -0.247 68.604 68.868 -0.028 0.000 0.870 468 T HN 0.075 nan 8.240 nan 0.000 0.445 469 V N 1.383 121.326 119.914 0.049 0.000 2.626 469 V HA -0.120 4.000 4.120 0.000 0.000 0.252 469 V C 2.379 178.525 176.094 0.085 0.000 1.067 469 V CA 1.426 63.740 62.300 0.023 0.000 1.081 469 V CB -0.447 31.388 31.823 0.019 0.000 0.686 469 V HN 0.450 nan 8.190 nan 0.000 0.468 470 K N 0.460 120.899 120.400 0.065 0.000 2.031 470 K HA -0.027 4.293 4.320 0.000 0.000 0.205 470 K C 2.003 178.645 176.600 0.071 0.000 1.049 470 K CA 1.195 57.518 56.287 0.060 0.000 0.939 470 K CB -0.573 31.948 32.500 0.035 0.000 0.717 470 K HN 0.526 nan 8.250 nan 0.000 0.438 471 G N 0.733 109.573 108.800 0.067 0.000 2.894 471 G HA2 -0.036 3.924 3.960 0.000 0.000 0.203 471 G HA3 -0.036 3.924 3.960 0.000 0.000 0.203 471 G C 0.429 175.364 174.900 0.058 0.000 1.173 471 G CA 0.666 45.797 45.100 0.051 0.000 0.854 471 G HN 0.374 nan 8.290 nan 0.000 0.510 472 G N -0.476 108.389 108.800 0.107 0.000 3.291 472 G HA2 0.618 4.578 3.960 0.000 0.000 0.173 472 G HA3 0.618 4.578 3.960 0.000 0.000 0.173 472 G C -1.301 173.644 174.900 0.074 0.000 1.099 472 G CA 0.141 45.285 45.100 0.073 0.000 0.794 472 G HN 0.409 nan 8.290 nan 0.000 0.651 473 D N -3.039 117.418 120.400 0.096 0.000 2.864 473 D HA 0.525 5.165 4.640 0.000 0.000 0.280 473 D C 0.385 176.741 176.300 0.093 0.000 1.227 473 D CA 0.677 54.724 54.000 0.078 0.000 0.741 473 D CB 0.374 41.191 40.800 0.029 0.000 1.256 473 D HN 1.961 nan 8.370 nan 0.000 0.423 474 G N 0.171 109.015 108.800 0.075 0.000 2.542 474 G HA2 -0.263 3.697 3.960 0.000 0.000 0.235 474 G HA3 -0.263 3.697 3.960 0.000 0.000 0.235 474 G C -0.187 174.775 174.900 0.103 0.000 1.286 474 G CA 0.030 45.174 45.100 0.074 0.000 0.904 474 G HN 0.789 nan 8.290 nan 0.000 0.577 475 N N 0.005 118.769 118.700 0.106 0.000 2.322 475 N HA 0.178 4.918 4.740 0.000 0.000 0.216 475 N C 0.096 175.702 175.510 0.161 0.000 1.144 475 N CA -0.167 52.947 53.050 0.106 0.000 0.830 475 N CB 0.164 38.696 38.487 0.076 0.000 1.034 475 N HN 0.489 nan 8.380 nan 0.000 0.484 476 Y N 1.489 121.817 120.300 0.048 0.000 2.605 476 Y HA 0.272 4.822 4.550 0.000 0.000 0.336 476 Y C 0.586 176.550 175.900 0.108 0.000 1.111 476 Y CA -0.222 57.919 58.100 0.068 0.000 1.422 476 Y CB -0.031 38.456 38.460 0.046 0.000 1.193 476 Y HN -0.025 nan 8.280 nan 0.000 0.526 477 G N 4.622 113.330 108.800 -0.153 0.000 3.247 477 G HA2 0.319 4.279 3.960 0.000 0.000 0.226 477 G HA3 0.319 4.279 3.960 0.000 0.000 0.226 477 G C -2.197 172.667 174.900 -0.060 0.000 1.220 477 G CA -0.871 44.150 45.100 -0.132 0.000 0.875 477 G HN 0.599 nan 8.290 nan 0.000 0.606 478 Y N 0.869 121.084 120.300 -0.142 0.000 2.346 478 Y HA 0.545 5.095 4.550 0.000 0.000 0.332 478 Y C -0.623 175.150 175.900 -0.211 0.000 0.985 478 Y CA -1.198 56.729 58.100 -0.287 0.000 1.112 478 Y CB 1.777 40.018 38.460 -0.365 0.000 1.170 478 Y HN 0.443 nan 8.280 nan 0.000 0.447 479 N N 4.504 122.943 118.700 -0.435 0.000 2.411 479 N HA 0.199 4.939 4.740 0.000 0.000 0.259 479 N C 0.575 175.903 175.510 -0.303 0.000 1.103 479 N CA 0.782 53.676 53.050 -0.261 0.000 0.954 479 N CB 1.795 40.136 38.487 -0.243 0.000 1.085 479 N HN 0.980 nan 8.380 nan 0.000 0.485 480 A N 4.586 127.425 122.820 0.032 0.000 1.865 480 A HA -0.126 4.194 4.320 0.000 0.000 0.217 480 A C 2.072 179.666 177.584 0.016 0.000 1.191 480 A CA 2.071 54.199 52.037 0.152 0.000 0.623 480 A CB -1.026 18.037 19.000 0.105 0.000 0.826 480 A HN 0.760 nan 8.150 nan 0.000 0.444 481 A N -0.495 122.304 122.820 -0.034 0.000 1.845 481 A HA -0.136 4.184 4.320 0.000 0.000 0.215 481 A C 2.485 180.018 177.584 -0.085 0.000 1.195 481 A CA 2.869 54.879 52.037 -0.045 0.000 0.616 481 A CB -1.500 17.477 19.000 -0.038 0.000 0.832 481 A HN 0.896 nan 8.150 nan 0.000 0.443 482 T N -3.471 111.000 114.554 -0.138 0.000 3.055 482 T HA 0.019 4.369 4.350 0.000 0.000 0.265 482 T C 0.554 175.118 174.700 -0.226 0.000 1.111 482 T CA 1.137 63.142 62.100 -0.157 0.000 1.118 482 T CB -0.399 68.378 68.868 -0.152 0.000 0.909 482 T HN 0.596 nan 8.240 nan 0.000 0.501 483 E N 0.436 120.415 120.200 -0.369 0.000 2.971 483 E HA -0.129 4.221 4.350 0.000 0.000 0.278 483 E C -0.765 175.476 176.600 -0.599 0.000 1.009 483 E CA 0.806 56.923 56.400 -0.472 0.000 0.862 483 E CB -1.146 28.463 29.700 -0.152 0.000 1.436 483 E HN 0.693 nan 8.360 nan 0.000 0.434 484 E N -0.457 119.352 120.200 -0.652 0.000 2.317 484 E HA 0.403 4.753 4.350 0.000 0.000 0.270 484 E C -0.219 176.077 176.600 -0.505 0.000 0.885 484 E CA -0.624 55.510 56.400 -0.442 0.000 0.760 484 E CB 1.000 30.596 29.700 -0.174 0.000 1.227 484 E HN -0.019 nan 8.360 nan 0.000 0.434 485 Y N 0.464 120.652 120.300 -0.187 0.000 2.314 485 Y HA 0.577 5.127 4.550 0.000 0.000 0.359 485 Y C 1.502 177.397 175.900 -0.008 0.000 1.360 485 Y CA 0.764 58.787 58.100 -0.128 0.000 1.697 485 Y CB 0.522 38.948 38.460 -0.058 0.000 1.630 485 Y HN 0.725 nan 8.280 nan 0.000 0.583 486 G N -0.312 108.662 108.800 0.289 0.000 2.325 486 G HA2 -0.124 3.836 3.960 0.000 0.000 0.285 486 G HA3 -0.124 3.836 3.960 0.000 0.000 0.285 486 G C -1.628 173.421 174.900 0.248 0.000 1.303 486 G CA -1.027 44.245 45.100 0.287 0.000 0.970 486 G HN 0.641 nan 8.290 nan 0.000 0.490 487 N N 1.264 120.066 118.700 0.171 0.000 2.399 487 N HA 0.136 4.876 4.740 0.000 0.000 0.259 487 N C 1.884 177.440 175.510 0.077 0.000 1.160 487 N CA -0.423 52.705 53.050 0.130 0.000 0.946 487 N CB 0.566 39.109 38.487 0.093 0.000 1.156 487 N HN 0.437 nan 8.380 nan 0.000 0.489 488 M N 3.384 123.025 119.600 0.069 0.000 2.267 488 M HA -0.151 4.329 4.480 0.000 0.000 0.263 488 M C 1.436 177.755 176.300 0.032 0.000 1.063 488 M CA 0.889 56.212 55.300 0.038 0.000 1.090 488 M CB -0.421 32.200 32.600 0.036 0.000 1.392 488 M HN 0.543 nan 8.290 nan 0.000 0.422 489 I N 0.149 120.742 120.570 0.038 0.000 2.277 489 I HA -0.194 3.976 4.170 0.000 0.000 0.243 489 I C 1.870 178.002 176.117 0.024 0.000 1.094 489 I CA 1.168 62.485 61.300 0.029 0.000 1.393 489 I CB -1.261 36.758 38.000 0.030 0.000 1.078 489 I HN 0.207 nan 8.210 nan 0.000 0.417 490 D N 0.866 121.283 120.400 0.029 0.000 2.117 490 D HA -0.139 4.501 4.640 0.000 0.000 0.197 490 D C 2.180 178.490 176.300 0.016 0.000 0.987 490 D CA 1.108 55.122 54.000 0.023 0.000 0.829 490 D CB -0.151 40.665 40.800 0.027 0.000 0.961 490 D HN 0.283 nan 8.370 nan 0.000 0.460 491 M N -0.323 119.287 119.600 0.016 0.000 2.700 491 M HA 0.042 4.522 4.480 0.000 0.000 0.249 491 M C 1.057 177.357 176.300 0.001 0.000 1.082 491 M CA 0.777 56.079 55.300 0.004 0.000 1.077 491 M CB -0.058 32.540 32.600 -0.004 0.000 1.477 491 M HN 0.088 nan 8.290 nan 0.000 0.529 492 G N 1.976 110.780 108.800 0.007 0.000 2.160 492 G HA2 -0.254 3.706 3.960 0.000 0.000 0.251 492 G HA3 -0.254 3.706 3.960 0.000 0.000 0.251 492 G C 0.010 174.913 174.900 0.006 0.000 1.008 492 G CA -0.165 44.939 45.100 0.006 0.000 0.724 492 G HN 0.537 nan 8.290 nan 0.000 0.514 493 I N 0.800 121.374 120.570 0.007 0.000 2.371 493 I HA 0.586 4.756 4.170 0.000 0.000 0.282 493 I C 0.126 176.252 176.117 0.014 0.000 1.031 493 I CA -0.864 60.441 61.300 0.009 0.000 1.180 493 I CB 0.683 38.686 38.000 0.006 0.000 1.336 493 I HN 0.269 nan 8.210 nan 0.000 0.467 494 L N 3.834 125.065 121.223 0.014 0.000 2.710 494 L HA 0.690 5.030 4.340 0.000 0.000 0.260 494 L C -1.783 175.096 176.870 0.016 0.000 0.993 494 L CA -0.802 54.048 54.840 0.016 0.000 0.877 494 L CB 1.772 43.841 42.059 0.017 0.000 1.461 494 L HN 0.127 nan 8.230 nan 0.000 0.413 495 D N -0.087 120.323 120.400 0.017 0.000 2.575 495 D HA 0.525 5.165 4.640 0.000 0.000 0.236 495 D C -2.817 173.493 176.300 0.018 0.000 1.075 495 D CA -1.263 52.748 54.000 0.017 0.000 0.860 495 D CB 2.221 43.031 40.800 0.016 0.000 1.475 495 D HN 0.358 nan 8.370 nan 0.000 0.474 496 P HA -0.009 nan 4.420 nan 0.000 0.267 496 P C 0.881 178.191 177.300 0.017 0.000 1.201 496 P CA 0.164 63.276 63.100 0.020 0.000 0.775 496 P CB 0.613 32.329 31.700 0.026 0.000 0.854 497 T N 0.959 115.521 114.554 0.014 0.000 2.812 497 T HA -0.143 4.207 4.350 0.000 0.000 0.264 497 T C 1.639 176.344 174.700 0.007 0.000 1.042 497 T CA 1.087 63.193 62.100 0.010 0.000 1.140 497 T CB -0.386 68.486 68.868 0.007 0.000 0.870 497 T HN 0.479 nan 8.240 nan 0.000 0.445 498 K N 0.902 121.308 120.400 0.009 0.000 2.049 498 K HA -0.237 4.083 4.320 0.000 0.000 0.219 498 K C 2.387 178.993 176.600 0.009 0.000 1.056 498 K CA 2.282 58.574 56.287 0.008 0.000 0.946 498 K CB -0.665 31.846 32.500 0.019 0.000 0.723 498 K HN 0.311 nan 8.250 nan 0.000 0.453 499 V N -0.250 119.676 119.914 0.021 0.000 2.261 499 V HA -0.197 3.923 4.120 0.000 0.000 0.246 499 V C 1.778 177.883 176.094 0.018 0.000 1.047 499 V CA 2.578 64.894 62.300 0.026 0.000 1.015 499 V CB -1.077 30.764 31.823 0.030 0.000 0.642 499 V HN 0.437 nan 8.190 nan 0.000 0.446 500 T N 0.089 114.651 114.554 0.013 0.000 2.946 500 T HA -0.146 4.204 4.350 0.000 0.000 0.271 500 T C 1.782 176.481 174.700 -0.000 0.000 1.104 500 T CA 1.953 64.059 62.100 0.010 0.000 1.114 500 T CB -0.381 68.492 68.868 0.009 0.000 0.867 500 T HN 0.696 nan 8.240 nan 0.000 0.513 501 R N 0.861 121.355 120.500 -0.010 0.000 2.046 501 R HA 0.009 4.349 4.340 0.000 0.000 0.223 501 R C 2.627 178.893 176.300 -0.057 0.000 1.179 501 R CA 1.257 57.338 56.100 -0.033 0.000 0.952 501 R CB -0.504 29.773 30.300 -0.040 0.000 0.843 501 R HN 0.145 nan 8.270 nan 0.000 0.439 502 S N 0.960 116.620 115.700 -0.067 0.000 2.393 502 S HA -0.312 4.158 4.470 0.000 0.000 0.235 502 S C 2.051 176.637 174.600 -0.023 0.000 1.061 502 S CA 1.818 59.950 58.200 -0.113 0.000 1.129 502 S CB -0.638 62.566 63.200 0.007 0.000 1.011 502 S HN 0.615 nan 8.310 nan 0.000 0.436 503 A N 0.781 123.630 122.820 0.048 0.000 1.948 503 A HA -0.112 4.208 4.320 0.000 0.000 0.220 503 A C 2.141 179.754 177.584 0.049 0.000 1.177 503 A CA 1.771 53.855 52.037 0.078 0.000 0.636 503 A CB -0.661 18.371 19.000 0.053 0.000 0.815 503 A HN 0.438 nan 8.150 nan 0.000 0.449 504 L N -0.413 120.815 121.223 0.008 0.000 2.156 504 L HA -0.134 4.206 4.340 0.000 0.000 0.208 504 L C 2.402 179.266 176.870 -0.011 0.000 1.095 504 L CA 2.036 56.877 54.840 0.001 0.000 0.770 504 L CB -0.566 41.487 42.059 -0.010 0.000 0.914 504 L HN 0.513 nan 8.230 nan 0.000 0.439 505 Q N -1.690 118.073 119.800 -0.061 0.000 1.969 505 Q HA -0.174 4.166 4.340 0.000 0.000 0.198 505 Q C 2.196 178.180 176.000 -0.026 0.000 0.978 505 Q CA 1.697 57.440 55.803 -0.100 0.000 0.830 505 Q CB -0.495 28.102 28.738 -0.235 0.000 0.896 505 Q HN 0.420 nan 8.270 nan 0.000 0.431 506 Y N 0.993 121.295 120.300 0.003 0.000 2.193 506 Y HA -0.257 4.293 4.550 0.000 0.000 0.285 506 Y C 2.436 178.337 175.900 0.002 0.000 1.166 506 Y CA 0.973 59.075 58.100 0.002 0.000 1.181 506 Y CB -0.944 37.517 38.460 0.002 0.000 0.976 506 Y HN 0.190 nan 8.280 nan 0.000 0.520 507 A N -0.096 122.820 122.820 0.159 0.000 1.877 507 A HA -0.135 4.185 4.320 0.000 0.000 0.216 507 A C 2.537 180.161 177.584 0.065 0.000 1.186 507 A CA 2.029 54.119 52.037 0.089 0.000 0.620 507 A CB -1.263 17.772 19.000 0.059 0.000 0.822 507 A HN 0.398 nan 8.150 nan 0.000 0.443 508 A N -0.636 122.215 122.820 0.053 0.000 1.865 508 A HA -0.135 4.185 4.320 0.000 0.000 0.217 508 A C 2.458 180.068 177.584 0.044 0.000 1.191 508 A CA 2.349 54.407 52.037 0.034 0.000 0.623 508 A CB -1.241 17.768 19.000 0.016 0.000 0.826 508 A HN 0.669 nan 8.150 nan 0.000 0.444 509 S N -0.602 115.138 115.700 0.067 0.000 2.427 509 S HA -0.222 4.248 4.470 0.000 0.000 0.231 509 S C 1.905 176.539 174.600 0.056 0.000 1.045 509 S CA 2.369 60.614 58.200 0.074 0.000 1.154 509 S CB -0.933 62.350 63.200 0.138 0.000 1.093 509 S HN 0.397 nan 8.310 nan 0.000 0.422 510 V N 2.846 122.797 119.914 0.062 0.000 2.215 510 V HA -0.287 3.833 4.120 0.000 0.000 0.249 510 V C 2.927 179.037 176.094 0.026 0.000 1.054 510 V CA 2.438 64.760 62.300 0.037 0.000 1.012 510 V CB -1.705 30.137 31.823 0.031 0.000 0.639 510 V HN 0.748 nan 8.190 nan 0.000 0.448 511 A N 0.200 123.035 122.820 0.026 0.000 1.954 511 A HA -0.297 4.023 4.320 0.000 0.000 0.222 511 A C 2.347 179.939 177.584 0.014 0.000 1.199 511 A CA 2.760 54.808 52.037 0.018 0.000 0.657 511 A CB -1.558 17.453 19.000 0.018 0.000 0.823 511 A HN 0.674 nan 8.150 nan 0.000 0.463 512 G N -0.200 108.610 108.800 0.018 0.000 2.639 512 G HA2 -0.242 3.718 3.960 0.000 0.000 0.216 512 G HA3 -0.242 3.718 3.960 0.000 0.000 0.216 512 G C 1.513 176.419 174.900 0.011 0.000 1.267 512 G CA 1.205 46.313 45.100 0.013 0.000 0.801 512 G HN 0.510 nan 8.290 nan 0.000 0.592 513 L N -0.219 121.013 121.223 0.014 0.000 2.054 513 L HA -0.264 4.076 4.340 0.000 0.000 0.220 513 L C 3.142 180.015 176.870 0.005 0.000 1.081 513 L CA 1.871 56.717 54.840 0.010 0.000 0.780 513 L CB -0.580 41.486 42.059 0.013 0.000 0.893 513 L HN 0.273 nan 8.230 nan 0.000 0.438 514 M N -0.592 119.011 119.600 0.005 0.000 2.175 514 M HA -0.167 4.313 4.480 0.000 0.000 0.264 514 M C 2.208 178.506 176.300 -0.002 0.000 1.063 514 M CA 1.685 56.984 55.300 -0.001 0.000 1.119 514 M CB -0.289 32.311 32.600 0.000 0.000 1.377 514 M HN 0.228 nan 8.290 nan 0.000 0.415 515 I N -0.386 120.185 120.570 0.001 0.000 2.830 515 I HA -0.139 4.031 4.170 0.000 0.000 0.263 515 I C 1.308 177.424 176.117 -0.002 0.000 1.230 515 I CA 0.960 62.260 61.300 -0.000 0.000 1.480 515 I CB -0.551 37.450 38.000 0.002 0.000 1.095 515 I HN 0.317 nan 8.210 nan 0.000 0.455 516 T N -2.502 112.051 114.554 -0.001 0.000 3.268 516 T HA 0.283 4.633 4.350 0.000 0.000 0.258 516 T C 0.198 174.897 174.700 -0.003 0.000 0.966 516 T CA -0.406 61.692 62.100 -0.002 0.000 0.952 516 T CB -0.213 68.654 68.868 -0.001 0.000 1.132 516 T HN -0.103 nan 8.240 nan 0.000 0.536 517 T N 1.417 115.969 114.554 -0.004 0.000 2.841 517 T HA 0.465 4.815 4.350 0.000 0.000 0.283 517 T C 0.256 174.957 174.700 0.002 0.000 1.000 517 T CA -0.648 61.451 62.100 -0.003 0.000 0.977 517 T CB 2.154 71.017 68.868 -0.009 0.000 0.979 517 T HN 0.091 nan 8.240 nan 0.000 0.446 518 E N 0.309 120.517 120.200 0.014 0.000 2.541 518 E HA 0.189 4.539 4.350 0.000 0.000 0.219 518 E C -0.064 176.615 176.600 0.131 0.000 0.922 518 E CA 0.106 56.527 56.400 0.035 0.000 1.095 518 E CB 0.943 30.637 29.700 -0.010 0.000 1.112 518 E HN 0.551 nan 8.360 nan 0.000 0.516 519 C N 1.050 120.423 119.300 0.122 0.000 2.686 519 C HA 0.684 5.144 4.460 0.000 0.000 0.318 519 C C -1.255 173.757 174.990 0.037 0.000 1.160 519 C CA -0.573 58.580 59.018 0.226 0.000 1.396 519 C CB 0.312 28.265 27.740 0.355 0.000 1.924 519 C HN 0.107 nan 8.230 nan 0.000 0.471 520 M N 5.403 124.945 119.600 -0.097 0.000 2.326 520 M HA 0.551 5.031 4.480 0.000 0.000 0.306 520 M C -1.160 175.074 176.300 -0.109 0.000 1.054 520 M CA -0.624 54.567 55.300 -0.182 0.000 0.922 520 M CB 2.127 34.438 32.600 -0.482 0.000 1.632 520 M HN 0.366 nan 8.290 nan 0.000 0.436 521 V N 1.800 121.731 119.914 0.027 0.000 2.357 521 V HA 0.495 4.615 4.120 0.000 0.000 0.281 521 V C -0.349 175.832 176.094 0.145 0.000 1.015 521 V CA -0.308 62.047 62.300 0.092 0.000 0.827 521 V CB 1.737 33.598 31.823 0.065 0.000 1.018 521 V HN 0.969 nan 8.190 nan 0.000 0.432 522 T N 2.419 117.105 114.554 0.219 0.000 2.907 522 T HA 0.483 4.833 4.350 0.000 0.000 0.290 522 T C -0.487 174.232 174.700 0.032 0.000 1.066 522 T CA -0.472 61.705 62.100 0.129 0.000 1.012 522 T CB 1.777 70.735 68.868 0.150 0.000 1.184 522 T HN 0.630 nan 8.240 nan 0.000 0.522 523 D N 0.944 121.340 120.400 -0.007 0.000 2.346 523 D HA 0.288 4.928 4.640 0.000 0.000 0.236 523 D C -0.252 176.004 176.300 -0.072 0.000 1.259 523 D CA -0.034 53.948 54.000 -0.030 0.000 0.898 523 D CB 0.256 41.038 40.800 -0.029 0.000 1.178 523 D HN 0.184 nan 8.370 nan 0.000 0.457 524 L N 2.202 123.388 121.223 -0.063 0.000 2.350 524 L HA 0.280 4.620 4.340 0.000 0.000 0.275 524 L C -1.779 175.038 176.870 -0.089 0.000 1.099 524 L CA -1.923 52.869 54.840 -0.081 0.000 0.808 524 L CB 0.819 42.846 42.059 -0.053 0.000 1.149 524 L HN 0.308 nan 8.230 nan 0.000 0.442 525 P HA -0.063 nan 4.420 nan 0.000 0.311 525 P C -0.845 176.415 177.300 -0.068 0.000 1.543 525 P CA 0.753 63.793 63.100 -0.101 0.000 0.766 525 P CB -0.227 31.405 31.700 -0.114 0.000 1.711 526 K N 0.000 120.366 120.400 -0.056 0.000 2.780 526 K HA 0.000 4.320 4.320 0.000 0.000 0.191 526 K CA 0.000 56.262 56.287 -0.041 0.000 0.838 526 K CB 0.000 32.479 32.500 -0.035 0.000 1.064 526 K HN 0.000 nan 8.250 nan 0.000 0.543