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 6pfk_1_D DATA FIRST_RESID 1 DATA SEQUENCE MKRIGVLTSG GDSPGMNAAI RSVVRKAIYH GVEVYGVYHG YAGLIAGNIK DATA SEQUENCE KLEVGDVGDI IHRGGTILYT ARCPEFKTEE GQKKGIEQLK KHGIEGLVVI DATA SEQUENCE GGDGSYQGAK KLTEHGFPCV GVPGTIDNDI PGTDFTIGFD TALNTVIDAI DATA SEQUENCE DKIRDTATSH ERTYVIEVMG RHAGDIALWS GLAGGAETIL IPEADYDMND DATA SEQUENCE VIARLKRGHE RGKKHSIIIV AEGVGSGVDF GRQIQEATGF ETRVTVLGHV DATA SEQUENCE QRGGSPTAFD RVLASRLGAR AVELLLEGKG GRCVGIQNNQ LVDHDIAEAL DATA SEQUENCE AXNKHTIDQR MYALSKELSI 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.312 176.300 0.019 0.000 1.140 1 M CA 0.000 55.302 55.300 0.004 0.000 0.988 1 M CB 0.000 32.603 32.600 0.004 0.000 1.302 2 K N 2.880 123.293 120.400 0.022 0.000 2.214 2 K HA 0.427 4.746 4.320 -0.001 0.000 0.201 2 K C 0.581 177.214 176.600 0.055 0.000 1.049 2 K CA 0.836 57.144 56.287 0.036 0.000 0.978 2 K CB 0.518 33.034 32.500 0.027 0.000 0.842 2 K HN 0.670 nan 8.250 nan 0.000 0.474 3 R N 0.291 120.820 120.500 0.048 0.000 2.502 3 R HA 0.537 4.876 4.340 -0.001 0.000 0.300 3 R C -1.027 175.310 176.300 0.061 0.000 0.984 3 R CA -0.551 55.587 56.100 0.064 0.000 0.882 3 R CB 1.442 31.739 30.300 -0.006 0.000 1.180 3 R HN 0.563 nan 8.270 nan 0.000 0.444 4 I N -0.612 120.016 120.570 0.097 0.000 2.910 4 I HA 0.849 5.019 4.170 -0.001 0.000 0.310 4 I C 0.066 176.254 176.117 0.117 0.000 1.043 4 I CA -0.875 60.480 61.300 0.092 0.000 1.053 4 I CB 2.239 40.285 38.000 0.076 0.000 1.242 4 I HN 0.521 nan 8.210 nan 0.000 0.452 5 G N 1.543 110.400 108.800 0.094 0.000 2.489 5 G HA2 0.662 4.622 3.960 -0.001 0.000 0.327 5 G HA3 0.662 4.622 3.960 -0.001 0.000 0.327 5 G C -1.535 173.387 174.900 0.037 0.000 1.189 5 G CA -0.846 44.304 45.100 0.083 0.000 0.962 5 G HN 0.719 nan 8.290 nan 0.000 0.486 6 V N 1.269 121.178 119.914 -0.008 0.000 2.971 6 V HA 0.862 4.981 4.120 -0.001 0.000 0.309 6 V C -1.146 174.874 176.094 -0.123 0.000 1.130 6 V CA -0.725 61.542 62.300 -0.055 0.000 0.964 6 V CB 1.815 33.604 31.823 -0.056 0.000 1.029 6 V HN 1.078 nan 8.190 nan 0.000 0.427 7 L N 4.285 125.419 121.223 -0.149 0.000 2.622 7 L HA 0.898 5.238 4.340 -0.001 0.000 0.258 7 L C -1.324 175.417 176.870 -0.215 0.000 0.996 7 L CA -0.299 54.410 54.840 -0.218 0.000 0.858 7 L CB 2.599 44.512 42.059 -0.243 0.000 1.449 7 L HN 0.777 nan 8.230 nan 0.000 0.411 8 T N -0.116 114.301 114.554 -0.228 0.000 2.824 8 T HA 0.649 4.999 4.350 -0.001 0.000 0.282 8 T C -0.442 174.145 174.700 -0.189 0.000 0.993 8 T CA -0.580 61.413 62.100 -0.178 0.000 0.967 8 T CB 1.561 70.341 68.868 -0.146 0.000 0.960 8 T HN 0.772 nan 8.240 nan 0.000 0.441 9 S N 1.836 117.436 115.700 -0.166 0.000 2.570 9 S HA 0.895 5.364 4.470 -0.001 0.000 0.286 9 S C 0.401 174.970 174.600 -0.053 0.000 1.099 9 S CA 0.544 58.656 58.200 -0.147 0.000 0.913 9 S CB 1.005 64.033 63.200 -0.286 0.000 1.085 9 S HN 2.234 nan 8.310 nan 0.000 0.480 10 G N 1.419 110.211 108.800 -0.013 0.000 2.660 10 G HA2 0.195 4.154 3.960 -0.001 0.000 0.215 10 G HA3 0.195 4.154 3.960 -0.001 0.000 0.215 10 G C 0.287 175.190 174.900 0.005 0.000 1.345 10 G CA -0.247 44.857 45.100 0.007 0.000 0.877 10 G HN 1.633 nan 8.290 nan 0.000 0.549 11 G N 0.494 109.295 108.800 0.003 0.000 2.414 11 G HA2 0.489 4.448 3.960 -0.001 0.000 0.236 11 G HA3 0.489 4.448 3.960 -0.001 0.000 0.236 11 G C 0.447 175.338 174.900 -0.013 0.000 1.293 11 G CA 0.979 46.079 45.100 0.000 0.000 0.869 11 G HN 1.168 nan 8.290 nan 0.000 0.556 12 D N -0.343 120.054 120.400 -0.005 0.000 2.377 12 D HA 0.452 5.091 4.640 -0.001 0.000 0.245 12 D C 0.247 176.529 176.300 -0.030 0.000 1.196 12 D CA 0.051 54.041 54.000 -0.017 0.000 0.962 12 D CB 1.267 42.066 40.800 -0.002 0.000 1.127 12 D HN 0.607 nan 8.370 nan 0.000 0.471 13 S N -2.127 113.554 115.700 -0.031 0.000 2.567 13 S HA 0.474 4.943 4.470 -0.001 0.000 0.270 13 S C -3.217 171.366 174.600 -0.028 0.000 1.152 13 S CA -1.394 56.787 58.200 -0.032 0.000 0.835 13 S CB 1.296 64.481 63.200 -0.026 0.000 1.115 13 S HN 0.244 nan 8.310 nan 0.000 0.459 14 P HA 0.355 nan 4.420 nan 0.000 0.261 14 P C 1.024 178.314 177.300 -0.016 0.000 1.203 14 P CA 1.460 64.544 63.100 -0.027 0.000 0.767 14 P CB 0.016 31.698 31.700 -0.030 0.000 0.785 15 G N 3.013 111.802 108.800 -0.018 0.000 2.229 15 G HA2 -0.251 3.709 3.960 -0.001 0.000 0.189 15 G HA3 -0.251 3.709 3.960 -0.001 0.000 0.189 15 G C 0.976 175.866 174.900 -0.016 0.000 1.000 15 G CA 0.102 45.197 45.100 -0.008 0.000 0.663 15 G HN 0.403 nan 8.290 nan 0.000 0.493 16 M N 0.566 120.148 119.600 -0.031 0.000 2.159 16 M HA -0.015 4.464 4.480 -0.001 0.000 0.263 16 M C 2.289 178.554 176.300 -0.058 0.000 1.063 16 M CA 1.596 56.869 55.300 -0.045 0.000 1.110 16 M CB -0.421 32.142 32.600 -0.061 0.000 1.374 16 M HN 0.218 nan 8.290 nan 0.000 0.411 17 N N 0.790 119.455 118.700 -0.059 0.000 2.270 17 N HA -0.035 4.704 4.740 -0.001 0.000 0.181 17 N C 1.734 177.223 175.510 -0.034 0.000 1.016 17 N CA 1.483 54.497 53.050 -0.061 0.000 0.870 17 N CB -0.243 38.206 38.487 -0.063 0.000 0.979 17 N HN 0.328 nan 8.380 nan 0.000 0.431 18 A N 0.952 123.762 122.820 -0.017 0.000 1.969 18 A HA 0.122 4.441 4.320 -0.001 0.000 0.218 18 A C 2.348 179.925 177.584 -0.011 0.000 1.169 18 A CA 1.538 53.572 52.037 -0.005 0.000 0.635 18 A CB -0.504 18.500 19.000 0.007 0.000 0.810 18 A HN 0.291 nan 8.150 nan 0.000 0.445 19 A N 0.135 122.946 122.820 -0.016 0.000 1.898 19 A HA -0.036 4.284 4.320 -0.001 0.000 0.216 19 A C 2.073 179.641 177.584 -0.027 0.000 1.181 19 A CA 1.422 53.449 52.037 -0.016 0.000 0.620 19 A CB -0.583 18.411 19.000 -0.011 0.000 0.819 19 A HN 0.472 nan 8.150 nan 0.000 0.442 20 I N -0.679 119.864 120.570 -0.046 0.000 2.127 20 I HA -0.292 3.878 4.170 -0.001 0.000 0.241 20 I C 2.672 178.764 176.117 -0.042 0.000 1.075 20 I CA 1.890 63.154 61.300 -0.062 0.000 1.334 20 I CB -0.363 37.577 38.000 -0.100 0.000 1.040 20 I HN 0.406 nan 8.210 nan 0.000 0.405 21 R N 1.211 121.692 120.500 -0.032 0.000 2.097 21 R HA -0.245 4.094 4.340 -0.001 0.000 0.236 21 R C 2.575 178.869 176.300 -0.010 0.000 1.135 21 R CA 2.610 58.699 56.100 -0.018 0.000 0.934 21 R CB -0.443 29.851 30.300 -0.010 0.000 0.846 21 R HN 0.486 nan 8.270 nan 0.000 0.431 22 S N -0.029 115.665 115.700 -0.009 0.000 2.370 22 S HA -0.119 4.351 4.470 -0.001 0.000 0.226 22 S C 2.129 176.733 174.600 0.006 0.000 1.033 22 S CA 1.499 59.696 58.200 -0.005 0.000 1.011 22 S CB -0.762 62.433 63.200 -0.008 0.000 0.852 22 S HN 0.215 nan 8.310 nan 0.000 0.457 23 V N 2.026 121.942 119.914 0.003 0.000 2.220 23 V HA -0.221 3.898 4.120 -0.001 0.000 0.250 23 V C 2.750 178.859 176.094 0.026 0.000 1.056 23 V CA 2.170 64.477 62.300 0.012 0.000 1.016 23 V CB -1.078 30.744 31.823 -0.002 0.000 0.639 23 V HN 0.511 nan 8.190 nan 0.000 0.446 24 V N -0.206 119.715 119.914 0.013 0.000 2.287 24 V HA -0.252 3.867 4.120 -0.001 0.000 0.248 24 V C 2.653 178.771 176.094 0.041 0.000 1.053 24 V CA 2.044 64.356 62.300 0.020 0.000 1.027 24 V CB -0.851 30.970 31.823 -0.004 0.000 0.646 24 V HN 0.436 nan 8.190 nan 0.000 0.447 25 R N 0.122 120.643 120.500 0.035 0.000 2.115 25 R HA -0.124 4.216 4.340 -0.001 0.000 0.230 25 R C 2.276 178.631 176.300 0.092 0.000 1.111 25 R CA 1.405 57.534 56.100 0.049 0.000 0.976 25 R CB -0.422 29.889 30.300 0.017 0.000 0.870 25 R HN 0.471 nan 8.270 nan 0.000 0.445 26 K N 0.896 121.353 120.400 0.095 0.000 2.044 26 K HA 0.042 4.362 4.320 -0.001 0.000 0.204 26 K C 1.923 178.694 176.600 0.286 0.000 1.049 26 K CA 1.450 57.841 56.287 0.172 0.000 0.945 26 K CB -0.315 32.255 32.500 0.117 0.000 0.724 26 K HN 0.033 nan 8.250 nan 0.000 0.440 27 A N 1.007 123.935 122.820 0.180 0.000 1.883 27 A HA -0.126 4.194 4.320 -0.001 0.000 0.217 27 A C 2.261 179.947 177.584 0.170 0.000 1.186 27 A CA 1.916 54.054 52.037 0.168 0.000 0.624 27 A CB -0.803 18.260 19.000 0.104 0.000 0.822 27 A HN 0.372 nan 8.150 nan 0.000 0.444 28 I N -2.265 118.385 120.570 0.132 0.000 2.226 28 I HA -0.254 3.916 4.170 -0.001 0.000 0.245 28 I C 2.423 178.602 176.117 0.103 0.000 1.100 28 I CA 1.599 62.958 61.300 0.099 0.000 1.374 28 I CB -0.475 37.568 38.000 0.070 0.000 1.057 28 I HN 0.499 nan 8.210 nan 0.000 0.413 29 Y N 1.739 122.036 120.300 -0.004 0.000 2.102 29 Y HA -0.307 4.243 4.550 -0.001 0.000 0.280 29 Y C 2.237 178.031 175.900 -0.176 0.000 1.178 29 Y CA 1.808 59.846 58.100 -0.104 0.000 1.146 29 Y CB -0.389 37.972 38.460 -0.166 0.000 0.968 29 Y HN 0.243 nan 8.280 nan 0.000 0.504 30 H N -0.290 118.807 119.070 0.045 0.000 2.708 30 H HA 0.208 4.763 4.556 -0.001 0.000 0.309 30 H C 1.621 176.932 175.328 -0.028 0.000 1.084 30 H CA 0.566 56.600 56.048 -0.024 0.000 1.165 30 H CB -0.670 29.134 29.762 0.070 0.000 1.388 30 H HN 0.590 nan 8.280 nan 0.000 0.553 31 G N 1.070 109.889 108.800 0.032 0.000 2.203 31 G HA2 -0.291 3.669 3.960 -0.001 0.000 0.263 31 G HA3 -0.291 3.669 3.960 -0.001 0.000 0.263 31 G C 0.230 175.166 174.900 0.061 0.000 1.012 31 G CA 0.519 45.636 45.100 0.029 0.000 0.749 31 G HN 0.287 nan 8.290 nan 0.000 0.512 32 V N 0.045 120.013 119.914 0.089 0.000 2.532 32 V HA 0.463 4.583 4.120 -0.001 0.000 0.295 32 V C 0.440 176.593 176.094 0.099 0.000 1.041 32 V CA -0.866 61.488 62.300 0.090 0.000 0.926 32 V CB 1.803 33.681 31.823 0.092 0.000 0.992 32 V HN 0.405 nan 8.190 nan 0.000 0.457 33 E N 2.478 122.751 120.200 0.120 0.000 2.283 33 E HA 0.512 4.862 4.350 -0.001 0.000 0.278 33 E C -1.208 175.517 176.600 0.208 0.000 1.027 33 E CA -0.476 56.021 56.400 0.162 0.000 0.843 33 E CB 1.896 31.743 29.700 0.245 0.000 1.062 33 E HN 0.452 nan 8.360 nan 0.000 0.401 34 V N 3.567 123.581 119.914 0.165 0.000 2.448 34 V HA 0.260 4.380 4.120 -0.001 0.000 0.295 34 V C -1.036 175.134 176.094 0.126 0.000 1.025 34 V CA -0.912 61.481 62.300 0.156 0.000 0.859 34 V CB 0.392 32.255 31.823 0.068 0.000 0.988 34 V HN 0.567 nan 8.190 nan 0.000 0.431 35 Y N 2.105 122.408 120.300 0.004 0.000 2.341 35 Y HA 0.701 5.250 4.550 -0.001 0.000 0.337 35 Y C 0.855 176.729 175.900 -0.044 0.000 1.014 35 Y CA -0.409 57.687 58.100 -0.007 0.000 1.111 35 Y CB 2.059 40.513 38.460 -0.010 0.000 1.194 35 Y HN 0.760 nan 8.280 nan 0.000 0.462 36 G N 2.048 110.856 108.800 0.014 0.000 2.377 36 G HA2 0.514 4.473 3.960 -0.001 0.000 0.299 36 G HA3 0.514 4.473 3.960 -0.001 0.000 0.299 36 G C -1.372 173.470 174.900 -0.095 0.000 1.150 36 G CA -0.517 44.502 45.100 -0.136 0.000 0.847 36 G HN 0.442 nan 8.290 nan 0.000 0.501 37 V N 2.538 122.339 119.914 -0.187 0.000 2.384 37 V HA 0.298 4.417 4.120 -0.001 0.000 0.287 37 V C -0.883 175.090 176.094 -0.202 0.000 1.020 37 V CA -0.821 61.428 62.300 -0.085 0.000 0.850 37 V CB 0.676 32.453 31.823 -0.078 0.000 0.987 37 V HN 0.619 nan 8.190 nan 0.000 0.436 38 Y N 3.373 123.640 120.300 -0.054 0.000 2.320 38 Y HA 0.460 5.009 4.550 -0.001 0.000 0.324 38 Y C 1.177 177.053 175.900 -0.040 0.000 1.190 38 Y CA -0.208 57.835 58.100 -0.095 0.000 1.215 38 Y CB 0.533 38.968 38.460 -0.042 0.000 1.221 38 Y HN 0.741 nan 8.280 nan 0.000 0.486 39 H N 0.918 120.099 119.070 0.186 0.000 2.826 39 H HA -0.189 4.367 4.556 -0.001 0.000 0.306 39 H C 1.173 176.496 175.328 -0.008 0.000 1.235 39 H CA 0.523 56.637 56.048 0.110 0.000 1.150 39 H CB -1.372 28.451 29.762 0.102 0.000 1.409 39 H HN 1.065 nan 8.280 nan 0.000 0.420 40 G N -0.260 108.508 108.800 -0.053 0.000 2.634 40 G HA2 -0.440 3.520 3.960 -0.001 0.000 0.309 40 G HA3 -0.440 3.520 3.960 -0.001 0.000 0.309 40 G C 0.763 175.513 174.900 -0.249 0.000 1.265 40 G CA 1.049 46.016 45.100 -0.222 0.000 0.998 40 G HN 0.364 nan 8.290 nan 0.000 0.551 41 Y N 1.154 121.337 120.300 -0.195 0.000 2.373 41 Y HA 0.263 4.812 4.550 -0.001 0.000 0.293 41 Y C 3.186 178.915 175.900 -0.285 0.000 1.129 41 Y CA 1.620 59.463 58.100 -0.429 0.000 1.226 41 Y CB -0.994 37.073 38.460 -0.654 0.000 1.000 41 Y HN 0.650 nan 8.280 nan 0.000 0.549 42 A N -0.030 122.805 122.820 0.026 0.000 1.902 42 A HA -0.112 4.207 4.320 -0.001 0.000 0.217 42 A C 2.577 180.191 177.584 0.050 0.000 1.181 42 A CA 1.846 53.909 52.037 0.042 0.000 0.623 42 A CB -1.299 17.733 19.000 0.053 0.000 0.818 42 A HN 0.435 nan 8.150 nan 0.000 0.443 43 G N -0.972 107.879 108.800 0.084 0.000 2.623 43 G HA2 0.099 4.058 3.960 -0.001 0.000 0.214 43 G HA3 0.099 4.058 3.960 -0.001 0.000 0.214 43 G C 1.387 176.323 174.900 0.060 0.000 1.138 43 G CA 0.840 46.008 45.100 0.112 0.000 0.794 43 G HN 0.424 nan 8.290 nan 0.000 0.535 44 L N 0.846 122.070 121.223 0.003 0.000 2.005 44 L HA 0.111 4.451 4.340 -0.001 0.000 0.207 44 L C 2.658 179.535 176.870 0.012 0.000 1.072 44 L CA 1.428 56.257 54.840 -0.017 0.000 0.744 44 L CB -0.375 41.640 42.059 -0.074 0.000 0.895 44 L HN 0.213 nan 8.230 nan 0.000 0.433 45 I N -0.147 120.431 120.570 0.014 0.000 2.163 45 I HA -0.322 3.847 4.170 -0.001 0.000 0.243 45 I C 2.436 178.586 176.117 0.055 0.000 1.085 45 I CA 1.418 62.751 61.300 0.055 0.000 1.347 45 I CB -0.665 37.377 38.000 0.071 0.000 1.044 45 I HN 0.382 nan 8.210 nan 0.000 0.408 46 A N 0.080 122.932 122.820 0.053 0.000 2.119 46 A HA 0.238 4.557 4.320 -0.001 0.000 0.216 46 A C 1.821 179.451 177.584 0.075 0.000 1.152 46 A CA 0.945 53.016 52.037 0.057 0.000 0.708 46 A CB -0.506 18.522 19.000 0.047 0.000 0.805 46 A HN 0.628 nan 8.150 nan 0.000 0.460 47 G N -0.721 108.131 108.800 0.088 0.000 2.140 47 G HA2 -0.233 3.727 3.960 -0.001 0.000 0.211 47 G HA3 -0.233 3.727 3.960 -0.001 0.000 0.211 47 G C -0.041 174.917 174.900 0.098 0.000 1.013 47 G CA 0.180 45.354 45.100 0.123 0.000 0.705 47 G HN 0.495 nan 8.290 nan 0.000 0.508 48 N N 0.569 119.327 118.700 0.096 0.000 3.245 48 N HA 0.466 5.206 4.740 -0.001 0.000 0.296 48 N C 0.204 175.810 175.510 0.160 0.000 1.254 48 N CA 0.058 53.182 53.050 0.123 0.000 1.190 48 N CB 0.027 38.636 38.487 0.204 0.000 1.460 48 N HN 0.473 nan 8.380 nan 0.000 0.538 49 I N 0.517 121.118 120.570 0.052 0.000 2.433 49 I HA 0.535 4.704 4.170 -0.001 0.000 0.292 49 I C 0.043 176.201 176.117 0.069 0.000 1.001 49 I CA -0.823 60.480 61.300 0.006 0.000 1.119 49 I CB 1.634 39.417 38.000 -0.362 0.000 1.289 49 I HN 0.088 nan 8.210 nan 0.000 0.438 50 K N 4.768 125.256 120.400 0.146 0.000 2.535 50 K HA 0.500 4.819 4.320 -0.001 0.000 0.251 50 K C -0.743 175.763 176.600 -0.157 0.000 0.942 50 K CA -1.038 55.275 56.287 0.044 0.000 0.798 50 K CB 1.770 34.312 32.500 0.071 0.000 1.267 50 K HN 0.635 nan 8.250 nan 0.000 0.434 51 K N 1.530 121.627 120.400 -0.506 0.000 2.527 51 K HA 0.274 4.593 4.320 -0.001 0.000 0.278 51 K C -0.542 175.870 176.600 -0.314 0.000 0.981 51 K CA 0.126 55.928 56.287 -0.809 0.000 1.009 51 K CB 0.057 32.106 32.500 -0.751 0.000 0.895 51 K HN 0.576 nan 8.250 nan 0.000 0.493 52 L N 3.891 124.970 121.223 -0.241 0.000 2.329 52 L HA 0.400 4.740 4.340 -0.001 0.000 0.279 52 L C 0.217 177.035 176.870 -0.086 0.000 1.014 52 L CA -0.813 53.962 54.840 -0.108 0.000 0.814 52 L CB 1.710 43.725 42.059 -0.073 0.000 1.257 52 L HN 0.746 nan 8.230 nan 0.000 0.424 53 E N 1.175 121.342 120.200 -0.054 0.000 2.281 53 E HA 0.224 4.573 4.350 -0.001 0.000 0.257 53 E C 0.883 177.473 176.600 -0.016 0.000 0.971 53 E CA -0.526 55.854 56.400 -0.033 0.000 0.839 53 E CB 2.042 31.724 29.700 -0.030 0.000 1.238 53 E HN 0.394 nan 8.360 nan 0.000 0.412 54 V N -0.695 119.217 119.914 -0.004 0.000 2.287 54 V HA -0.154 3.965 4.120 -0.001 0.000 0.248 54 V C 1.902 177.997 176.094 0.000 0.000 1.053 54 V CA 2.237 64.539 62.300 0.004 0.000 1.027 54 V CB -1.304 30.526 31.823 0.011 0.000 0.646 54 V HN 0.808 nan 8.190 nan 0.000 0.447 55 G N 0.032 108.830 108.800 -0.002 0.000 2.534 55 G HA2 -0.152 3.807 3.960 -0.001 0.000 0.217 55 G HA3 -0.152 3.807 3.960 -0.001 0.000 0.217 55 G C 1.043 175.941 174.900 -0.003 0.000 1.128 55 G CA 0.740 45.839 45.100 -0.002 0.000 0.784 55 G HN 0.561 nan 8.290 nan 0.000 0.542 56 D N 0.252 120.648 120.400 -0.007 0.000 2.371 56 D HA -0.061 4.579 4.640 -0.001 0.000 0.221 56 D C 2.385 178.677 176.300 -0.012 0.000 0.986 56 D CA 0.966 54.961 54.000 -0.008 0.000 0.899 56 D CB 0.289 41.081 40.800 -0.012 0.000 0.902 56 D HN 0.447 nan 8.370 nan 0.000 0.530 57 V N -2.995 116.912 119.914 -0.012 0.000 3.427 57 V HA 0.438 4.558 4.120 -0.001 0.000 0.305 57 V C 1.033 177.128 176.094 0.002 0.000 1.412 57 V CA -0.340 61.952 62.300 -0.013 0.000 1.086 57 V CB 0.227 32.038 31.823 -0.019 0.000 0.964 57 V HN -0.058 nan 8.190 nan 0.000 0.439 58 G N 0.205 109.009 108.800 0.006 0.000 2.378 58 G HA2 0.394 4.354 3.960 -0.001 0.000 0.255 58 G HA3 0.394 4.354 3.960 -0.001 0.000 0.255 58 G C 0.221 175.142 174.900 0.035 0.000 1.270 58 G CA 0.517 45.626 45.100 0.014 0.000 0.876 58 G HN 0.402 nan 8.290 nan 0.000 0.521 59 D N -0.249 120.187 120.400 0.060 0.000 2.981 59 D HA -0.217 4.422 4.640 -0.001 0.000 0.223 59 D C 1.421 177.843 176.300 0.203 0.000 1.151 59 D CA 1.444 55.538 54.000 0.156 0.000 0.827 59 D CB -0.898 39.983 40.800 0.134 0.000 1.101 59 D HN 0.729 nan 8.370 nan 0.000 0.426 60 I N -3.256 117.389 120.570 0.124 0.000 4.187 60 I HA 0.218 4.387 4.170 -0.001 0.000 0.326 60 I C 2.166 178.334 176.117 0.085 0.000 1.302 60 I CA -0.388 60.939 61.300 0.046 0.000 1.196 60 I CB 0.019 38.011 38.000 -0.013 0.000 1.095 60 I HN -0.025 nan 8.210 nan 0.000 0.411 61 I N 2.912 123.578 120.570 0.160 0.000 2.194 61 I HA -0.349 3.821 4.170 -0.001 0.000 0.246 61 I C 2.437 178.643 176.117 0.149 0.000 1.093 61 I CA 2.334 63.705 61.300 0.119 0.000 1.355 61 I CB -0.146 37.896 38.000 0.070 0.000 1.046 61 I HN 0.570 nan 8.210 nan 0.000 0.413 62 H N -0.913 118.145 119.070 -0.020 0.000 2.526 62 H HA 0.295 4.850 4.556 -0.001 0.000 0.274 62 H C 0.297 175.613 175.328 -0.020 0.000 0.999 62 H CA -0.609 55.428 56.048 -0.019 0.000 1.157 62 H CB -0.053 29.699 29.762 -0.016 0.000 1.407 62 H HN 0.095 nan 8.280 nan 0.000 0.568 63 R N 1.455 121.829 120.500 -0.211 0.000 2.460 63 R HA 0.322 4.662 4.340 -0.001 0.000 0.303 63 R C 0.421 176.652 176.300 -0.114 0.000 0.968 63 R CA -0.261 55.697 56.100 -0.237 0.000 0.889 63 R CB 1.833 31.987 30.300 -0.243 0.000 1.123 63 R HN 0.404 nan 8.270 nan 0.000 0.455 64 G N 0.211 108.954 108.800 -0.094 0.000 2.611 64 G HA2 0.418 4.378 3.960 -0.001 0.000 0.273 64 G HA3 0.418 4.378 3.960 -0.001 0.000 0.273 64 G C 0.299 175.164 174.900 -0.058 0.000 1.305 64 G CA 0.289 45.353 45.100 -0.061 0.000 1.010 64 G HN 0.752 nan 8.290 nan 0.000 0.509 65 G N -1.833 106.942 108.800 -0.042 0.000 2.598 65 G HA2 0.238 4.198 3.960 -0.001 0.000 0.244 65 G HA3 0.238 4.198 3.960 -0.001 0.000 0.244 65 G C 0.165 175.024 174.900 -0.068 0.000 1.302 65 G CA 0.834 45.911 45.100 -0.038 0.000 0.903 65 G HN 1.979 nan 8.290 nan 0.000 0.575 66 T N -1.069 113.428 114.554 -0.096 0.000 3.071 66 T HA 0.552 4.902 4.350 -0.001 0.000 0.311 66 T C 1.412 175.945 174.700 -0.279 0.000 1.042 66 T CA 0.360 62.363 62.100 -0.162 0.000 1.028 66 T CB 0.920 69.695 68.868 -0.155 0.000 1.068 66 T HN 1.722 nan 8.240 nan 0.000 0.451 67 I N 3.003 123.385 120.570 -0.313 0.000 3.176 67 I HA 0.244 4.414 4.170 -0.001 0.000 0.275 67 I C 1.066 176.796 176.117 -0.644 0.000 1.298 67 I CA 0.859 61.904 61.300 -0.425 0.000 1.445 67 I CB -0.170 37.688 38.000 -0.237 0.000 1.075 67 I HN 0.519 nan 8.210 nan 0.000 0.482 68 L N -0.362 120.472 121.223 -0.647 0.000 2.585 68 L HA 0.289 4.628 4.340 -0.001 0.000 0.226 68 L C -0.150 176.395 176.870 -0.542 0.000 1.113 68 L CA -0.341 54.030 54.840 -0.781 0.000 0.876 68 L CB -0.296 41.358 42.059 -0.675 0.000 1.072 68 L HN 0.156 nan 8.230 nan 0.000 0.468 69 Y N -1.329 118.842 120.300 -0.214 0.000 2.502 69 Y HA -0.290 4.260 4.550 -0.001 0.000 0.036 69 Y C 0.338 176.148 175.900 -0.149 0.000 1.697 69 Y CA 0.502 58.494 58.100 -0.181 0.000 1.422 69 Y CB -1.133 37.157 38.460 -0.283 0.000 2.067 69 Y HN 0.046 nan 8.280 nan 0.000 0.253 70 T N -0.019 114.623 114.554 0.146 0.000 2.896 70 T HA 0.945 5.294 4.350 -0.001 0.000 0.297 70 T C -1.217 173.572 174.700 0.148 0.000 1.108 70 T CA 0.064 62.212 62.100 0.080 0.000 1.004 70 T CB 1.583 70.469 68.868 0.029 0.000 1.159 70 T HN 1.586 nan 8.240 nan 0.000 0.499 71 A N 1.018 123.897 122.820 0.098 0.000 2.605 71 A HA 0.855 5.174 4.320 -0.001 0.000 0.294 71 A C -0.333 177.294 177.584 0.073 0.000 1.062 71 A CA -0.441 51.656 52.037 0.100 0.000 0.682 71 A CB 0.875 19.948 19.000 0.122 0.000 1.278 71 A HN 1.335 nan 8.150 nan 0.000 0.410 72 R N -0.716 119.825 120.500 0.069 0.000 2.410 72 R HA 0.675 5.014 4.340 -0.001 0.000 0.288 72 R C -0.052 176.299 176.300 0.085 0.000 1.051 72 R CA 0.099 56.245 56.100 0.077 0.000 1.021 72 R CB 0.605 30.944 30.300 0.066 0.000 1.032 72 R HN 2.033 nan 8.270 nan 0.000 0.481 73 C N 5.587 124.957 119.300 0.116 0.000 3.296 73 C HA 0.504 4.964 4.460 -0.001 0.000 0.317 73 C C -1.807 173.271 174.990 0.146 0.000 1.040 73 C CA -1.095 57.997 59.018 0.124 0.000 1.352 73 C CB 1.375 29.193 27.740 0.130 0.000 1.797 73 C HN 0.892 nan 8.230 nan 0.000 0.552 74 P HA 0.072 nan 4.420 nan 0.000 0.225 74 P C 1.375 178.726 177.300 0.085 0.000 1.156 74 P CA 1.985 65.139 63.100 0.089 0.000 0.787 74 P CB 0.179 31.917 31.700 0.062 0.000 0.802 75 E N -0.272 119.984 120.200 0.092 0.000 2.267 75 E HA -0.204 4.145 4.350 -0.001 0.000 0.197 75 E C 1.567 178.237 176.600 0.117 0.000 0.998 75 E CA 0.893 57.345 56.400 0.088 0.000 0.830 75 E CB -1.675 28.079 29.700 0.089 0.000 0.751 75 E HN 0.236 nan 8.360 nan 0.000 0.491 76 F N 1.034 120.952 119.950 -0.054 0.000 2.604 76 F HA 0.151 4.677 4.527 -0.001 0.000 0.298 76 F C 2.713 178.433 175.800 -0.133 0.000 1.131 76 F CA 1.370 59.293 58.000 -0.128 0.000 1.457 76 F CB -0.308 38.563 39.000 -0.215 0.000 1.095 76 F HN 0.334 nan 8.300 nan 0.000 0.574 77 K N -0.066 120.313 120.400 -0.035 0.000 2.001 77 K HA -0.061 4.259 4.320 -0.001 0.000 0.208 77 K C 1.376 177.905 176.600 -0.118 0.000 1.048 77 K CA 1.413 57.658 56.287 -0.071 0.000 0.932 77 K CB -1.738 30.758 32.500 -0.007 0.000 0.715 77 K HN 0.401 nan 8.250 nan 0.000 0.437 78 T N -1.321 113.180 114.554 -0.089 0.000 2.802 78 T HA 0.190 4.540 4.350 -0.001 0.000 0.305 78 T C 1.023 175.635 174.700 -0.147 0.000 1.053 78 T CA 0.381 62.428 62.100 -0.087 0.000 1.058 78 T CB 1.373 70.215 68.868 -0.044 0.000 0.988 78 T HN 0.414 nan 8.240 nan 0.000 0.539 79 E N 0.266 120.408 120.200 -0.096 0.000 2.072 79 E HA -0.119 4.230 4.350 -0.001 0.000 0.191 79 E C 2.056 178.601 176.600 -0.091 0.000 0.985 79 E CA 1.610 57.960 56.400 -0.083 0.000 0.801 79 E CB -0.221 29.469 29.700 -0.017 0.000 0.750 79 E HN 0.884 nan 8.360 nan 0.000 0.452 80 E N -0.572 119.594 120.200 -0.057 0.000 2.033 80 E HA -0.222 4.128 4.350 -0.001 0.000 0.199 80 E C 2.072 178.639 176.600 -0.055 0.000 1.011 80 E CA 1.443 57.819 56.400 -0.040 0.000 0.815 80 E CB -0.578 29.113 29.700 -0.016 0.000 0.755 80 E HN 0.370 nan 8.360 nan 0.000 0.451 81 G N 0.403 109.169 108.800 -0.057 0.000 2.529 81 G HA2 -0.374 3.585 3.960 -0.001 0.000 0.219 81 G HA3 -0.374 3.585 3.960 -0.001 0.000 0.219 81 G C 1.490 176.342 174.900 -0.081 0.000 1.177 81 G CA 1.330 46.424 45.100 -0.009 0.000 0.773 81 G HN 0.365 nan 8.290 nan 0.000 0.573 82 Q N 0.023 119.562 119.800 -0.435 0.000 2.096 82 Q HA -0.092 4.248 4.340 -0.001 0.000 0.204 82 Q C 2.675 178.475 176.000 -0.333 0.000 0.982 82 Q CA 1.461 56.884 55.803 -0.633 0.000 0.850 82 Q CB -0.052 28.167 28.738 -0.866 0.000 0.901 82 Q HN 0.282 nan 8.270 nan 0.000 0.422 83 K N 0.905 121.172 120.400 -0.222 0.000 2.097 83 K HA -0.083 4.237 4.320 -0.001 0.000 0.205 83 K C 1.771 178.343 176.600 -0.047 0.000 1.050 83 K CA 1.083 57.304 56.287 -0.111 0.000 0.938 83 K CB -0.136 32.336 32.500 -0.048 0.000 0.718 83 K HN 0.221 nan 8.250 nan 0.000 0.442 84 K N 0.198 120.590 120.400 -0.013 0.000 2.057 84 K HA -0.061 4.259 4.320 -0.001 0.000 0.206 84 K C 2.292 178.916 176.600 0.041 0.000 1.050 84 K CA 1.293 57.595 56.287 0.025 0.000 0.935 84 K CB -0.336 32.191 32.500 0.045 0.000 0.715 84 K HN 0.266 nan 8.250 nan 0.000 0.439 85 G N 1.736 110.594 108.800 0.098 0.000 2.446 85 G HA2 -0.246 3.714 3.960 -0.001 0.000 0.217 85 G HA3 -0.246 3.714 3.960 -0.001 0.000 0.217 85 G C 1.524 176.395 174.900 -0.048 0.000 1.168 85 G CA 0.742 45.909 45.100 0.111 0.000 0.771 85 G HN 0.140 nan 8.290 nan 0.000 0.551 86 I N 0.368 120.844 120.570 -0.157 0.000 2.264 86 I HA -0.160 4.009 4.170 -0.001 0.000 0.248 86 I C 2.661 178.666 176.117 -0.186 0.000 1.111 86 I CA 1.318 62.405 61.300 -0.355 0.000 1.382 86 I CB -0.173 37.666 38.000 -0.268 0.000 1.060 86 I HN 0.276 nan 8.210 nan 0.000 0.418 87 E N 0.316 120.482 120.200 -0.057 0.000 2.085 87 E HA -0.259 4.090 4.350 -0.001 0.000 0.194 87 E C 2.209 178.817 176.600 0.014 0.000 0.994 87 E CA 1.111 57.510 56.400 -0.001 0.000 0.801 87 E CB 0.165 29.871 29.700 0.009 0.000 0.743 87 E HN 0.423 nan 8.360 nan 0.000 0.453 88 Q N 0.014 119.830 119.800 0.027 0.000 2.123 88 Q HA -0.095 4.244 4.340 -0.001 0.000 0.199 88 Q C 2.420 178.508 176.000 0.146 0.000 0.966 88 Q CA 0.779 56.646 55.803 0.106 0.000 0.845 88 Q CB -0.191 28.615 28.738 0.114 0.000 0.907 88 Q HN 0.384 nan 8.270 nan 0.000 0.439 89 L N 0.553 121.776 121.223 -0.001 0.000 2.017 89 L HA -0.191 4.148 4.340 -0.001 0.000 0.208 89 L C 2.450 179.386 176.870 0.109 0.000 1.073 89 L CA 1.303 56.136 54.840 -0.013 0.000 0.745 89 L CB -0.393 41.467 42.059 -0.332 0.000 0.894 89 L HN 0.153 nan 8.230 nan 0.000 0.432 90 K N -0.037 120.433 120.400 0.116 0.000 2.057 90 K HA -0.213 4.107 4.320 -0.001 0.000 0.207 90 K C 2.216 178.856 176.600 0.066 0.000 1.049 90 K CA 1.131 57.522 56.287 0.174 0.000 0.931 90 K CB -0.142 32.463 32.500 0.175 0.000 0.714 90 K HN 0.134 nan 8.250 nan 0.000 0.440 91 K N 0.575 120.977 120.400 0.004 0.000 2.152 91 K HA -0.174 4.146 4.320 -0.001 0.000 0.206 91 K C 1.191 177.622 176.600 -0.282 0.000 1.048 91 K CA 1.590 57.801 56.287 -0.127 0.000 0.933 91 K CB -0.011 32.387 32.500 -0.171 0.000 0.721 91 K HN 0.334 nan 8.250 nan 0.000 0.447 92 H N -1.768 117.282 119.070 -0.033 0.000 2.551 92 H HA 0.169 4.725 4.556 -0.001 0.000 0.271 92 H C 0.709 175.923 175.328 -0.190 0.000 0.984 92 H CA 0.517 56.498 56.048 -0.112 0.000 1.164 92 H CB 0.869 30.534 29.762 -0.161 0.000 1.437 92 H HN 0.445 nan 8.280 nan 0.000 0.550 93 G N 1.240 110.035 108.800 -0.008 0.000 2.221 93 G HA2 -0.298 3.662 3.960 -0.001 0.000 0.265 93 G HA3 -0.298 3.662 3.960 -0.001 0.000 0.265 93 G C -0.014 174.872 174.900 -0.024 0.000 1.041 93 G CA 0.076 45.168 45.100 -0.013 0.000 0.807 93 G HN 0.356 nan 8.290 nan 0.000 0.502 94 I N 0.087 120.671 120.570 0.023 0.000 2.371 94 I HA 0.245 4.415 4.170 -0.001 0.000 0.290 94 I C 1.313 177.553 176.117 0.204 0.000 1.028 94 I CA -0.272 61.057 61.300 0.050 0.000 1.345 94 I CB 1.075 39.095 38.000 0.032 0.000 1.407 94 I HN 0.272 nan 8.210 nan 0.000 0.501 95 E N 3.950 124.224 120.200 0.125 0.000 2.364 95 E HA 0.208 4.558 4.350 -0.001 0.000 0.196 95 E C 0.726 177.390 176.600 0.107 0.000 0.990 95 E CA -0.176 56.264 56.400 0.068 0.000 0.886 95 E CB 0.648 30.345 29.700 -0.005 0.000 0.866 95 E HN 0.771 nan 8.360 nan 0.000 0.493 96 G N 0.698 109.583 108.800 0.142 0.000 2.690 96 G HA2 0.570 4.529 3.960 -0.001 0.000 0.293 96 G HA3 0.570 4.529 3.960 -0.001 0.000 0.293 96 G C -2.018 172.965 174.900 0.137 0.000 1.399 96 G CA -0.590 44.593 45.100 0.138 0.000 0.890 96 G HN -0.028 nan 8.290 nan 0.000 0.485 97 L N 0.759 122.059 121.223 0.128 0.000 2.408 97 L HA 0.714 5.053 4.340 -0.001 0.000 0.268 97 L C -0.646 176.263 176.870 0.066 0.000 0.986 97 L CA -0.733 54.166 54.840 0.097 0.000 0.820 97 L CB 2.417 44.551 42.059 0.126 0.000 1.303 97 L HN 0.362 nan 8.230 nan 0.000 0.411 98 V N 5.256 125.192 119.914 0.037 0.000 2.370 98 V HA 0.452 4.571 4.120 -0.001 0.000 0.279 98 V C -0.360 175.737 176.094 0.005 0.000 1.029 98 V CA -0.659 61.652 62.300 0.019 0.000 0.870 98 V CB 1.472 33.299 31.823 0.007 0.000 0.984 98 V HN 0.471 nan 8.190 nan 0.000 0.451 99 V N 7.049 126.974 119.914 0.019 0.000 2.334 99 V HA 0.448 4.567 4.120 -0.001 0.000 0.281 99 V C -0.058 176.060 176.094 0.041 0.000 1.016 99 V CA -0.288 62.018 62.300 0.010 0.000 0.832 99 V CB 1.365 33.240 31.823 0.087 0.000 0.999 99 V HN 0.686 nan 8.190 nan 0.000 0.439 100 I N 4.963 125.529 120.570 -0.005 0.000 2.315 100 I HA 0.810 4.980 4.170 -0.001 0.000 0.291 100 I C 0.872 176.996 176.117 0.011 0.000 1.006 100 I CA 0.420 61.731 61.300 0.019 0.000 1.265 100 I CB 1.276 39.263 38.000 -0.021 0.000 1.387 100 I HN 0.800 nan 8.210 nan 0.000 0.475 101 G N 3.727 112.557 108.800 0.049 0.000 2.367 101 G HA2 0.389 4.349 3.960 -0.001 0.000 0.272 101 G HA3 0.389 4.349 3.960 -0.001 0.000 0.272 101 G C -0.623 174.239 174.900 -0.063 0.000 1.271 101 G CA -0.188 44.910 45.100 -0.004 0.000 0.893 101 G HN 0.770 nan 8.290 nan 0.000 0.485 102 G N -1.221 107.516 108.800 -0.106 0.000 2.574 102 G HA2 0.457 4.417 3.960 -0.001 0.000 0.248 102 G HA3 0.457 4.417 3.960 -0.001 0.000 0.248 102 G C 0.625 175.303 174.900 -0.370 0.000 1.422 102 G CA 0.860 45.824 45.100 -0.226 0.000 1.051 102 G HN 0.501 nan 8.290 nan 0.000 0.560 103 D N 0.004 120.212 120.400 -0.321 0.000 2.106 103 D HA -0.165 4.474 4.640 -0.001 0.000 0.191 103 D C 2.443 178.722 176.300 -0.034 0.000 0.997 103 D CA 1.783 55.641 54.000 -0.237 0.000 0.834 103 D CB -0.404 40.326 40.800 -0.117 0.000 0.956 103 D HN 0.416 nan 8.370 nan 0.000 0.448 104 G N 0.763 109.576 108.800 0.022 0.000 2.443 104 G HA2 -0.247 3.712 3.960 -0.001 0.000 0.219 104 G HA3 -0.247 3.712 3.960 -0.001 0.000 0.219 104 G C 1.757 176.795 174.900 0.230 0.000 1.131 104 G CA 1.279 46.446 45.100 0.112 0.000 0.775 104 G HN 0.395 nan 8.290 nan 0.000 0.547 105 S N -0.357 115.490 115.700 0.244 0.000 2.387 105 S HA -0.089 4.381 4.470 -0.001 0.000 0.226 105 S C 2.152 177.048 174.600 0.492 0.000 1.026 105 S CA 0.960 59.394 58.200 0.390 0.000 0.972 105 S CB -0.528 62.780 63.200 0.180 0.000 0.814 105 S HN 0.301 nan 8.310 nan 0.000 0.477 106 Y N 2.794 123.190 120.300 0.159 0.000 2.293 106 Y HA 0.048 4.597 4.550 -0.001 0.000 0.291 106 Y C 2.842 178.812 175.900 0.117 0.000 1.137 106 Y CA 0.574 58.749 58.100 0.126 0.000 1.202 106 Y CB -0.876 37.631 38.460 0.078 0.000 0.990 106 Y HN 0.421 nan 8.280 nan 0.000 0.537 107 Q N -0.874 119.087 119.800 0.268 0.000 2.084 107 Q HA -0.127 4.212 4.340 -0.001 0.000 0.202 107 Q C 2.618 178.682 176.000 0.107 0.000 0.978 107 Q CA 1.492 57.386 55.803 0.151 0.000 0.844 107 Q CB -0.884 27.918 28.738 0.107 0.000 0.898 107 Q HN 0.541 nan 8.270 nan 0.000 0.426 108 G N 1.055 109.935 108.800 0.134 0.000 2.422 108 G HA2 -0.142 3.818 3.960 -0.001 0.000 0.218 108 G HA3 -0.142 3.818 3.960 -0.001 0.000 0.218 108 G C 1.596 176.594 174.900 0.162 0.000 1.146 108 G CA 1.040 46.165 45.100 0.042 0.000 0.769 108 G HN 0.434 nan 8.290 nan 0.000 0.547 109 A N 0.904 123.872 122.820 0.246 0.000 1.873 109 A HA 0.015 4.335 4.320 -0.001 0.000 0.215 109 A C 2.187 179.838 177.584 0.111 0.000 1.186 109 A CA 2.144 54.294 52.037 0.188 0.000 0.616 109 A CB -0.450 18.629 19.000 0.132 0.000 0.823 109 A HN 0.412 nan 8.150 nan 0.000 0.442 110 K N -0.045 120.407 120.400 0.086 0.000 2.009 110 K HA -0.201 4.119 4.320 -0.001 0.000 0.210 110 K C 1.959 178.598 176.600 0.066 0.000 1.049 110 K CA 1.810 58.134 56.287 0.062 0.000 0.929 110 K CB -0.154 32.380 32.500 0.057 0.000 0.714 110 K HN 0.261 nan 8.250 nan 0.000 0.440 111 K N 0.696 121.124 120.400 0.047 0.000 2.103 111 K HA -0.157 4.163 4.320 -0.001 0.000 0.207 111 K C 2.219 178.907 176.600 0.146 0.000 1.048 111 K CA 1.343 57.662 56.287 0.052 0.000 0.930 111 K CB -0.324 32.118 32.500 -0.096 0.000 0.716 111 K HN 0.305 nan 8.250 nan 0.000 0.444 112 L N 1.107 122.387 121.223 0.094 0.000 2.093 112 L HA -0.162 4.177 4.340 -0.001 0.000 0.208 112 L C 2.818 179.832 176.870 0.240 0.000 1.085 112 L CA 1.746 56.680 54.840 0.157 0.000 0.755 112 L CB -0.905 41.258 42.059 0.173 0.000 0.904 112 L HN 0.363 nan 8.230 nan 0.000 0.435 113 T N -3.114 111.542 114.554 0.170 0.000 2.857 113 T HA -0.175 4.175 4.350 -0.001 0.000 0.266 113 T C 1.489 176.252 174.700 0.105 0.000 1.048 113 T CA 1.022 63.201 62.100 0.131 0.000 1.139 113 T CB -0.363 68.552 68.868 0.079 0.000 0.874 113 T HN 0.377 nan 8.240 nan 0.000 0.455 114 E N 0.439 120.690 120.200 0.085 0.000 2.396 114 E HA -0.147 4.202 4.350 -0.001 0.000 0.200 114 E C 1.191 177.755 176.600 -0.059 0.000 1.023 114 E CA 1.040 57.443 56.400 0.005 0.000 0.857 114 E CB -0.233 29.442 29.700 -0.041 0.000 0.775 114 E HN 0.761 nan 8.360 nan 0.000 0.525 115 H N -1.269 117.838 119.070 0.062 0.000 2.594 115 H HA 0.259 4.815 4.556 -0.001 0.000 0.279 115 H C 0.894 176.320 175.328 0.164 0.000 1.042 115 H CA 0.411 56.518 56.048 0.098 0.000 1.177 115 H CB 1.292 31.118 29.762 0.106 0.000 1.524 115 H HN 0.223 nan 8.280 nan 0.000 0.537 116 G N 0.116 109.027 108.800 0.186 0.000 2.130 116 G HA2 -0.246 3.713 3.960 -0.001 0.000 0.216 116 G HA3 -0.246 3.713 3.960 -0.001 0.000 0.216 116 G C -0.311 174.522 174.900 -0.111 0.000 0.999 116 G CA -0.474 44.643 45.100 0.029 0.000 0.686 116 G HN 0.259 nan 8.290 nan 0.000 0.515 117 F N 2.001 121.992 119.950 0.067 0.000 2.513 117 F HA 0.436 4.963 4.527 -0.001 0.000 0.358 117 F C -1.949 173.884 175.800 0.055 0.000 1.118 117 F CA -2.330 55.707 58.000 0.061 0.000 1.037 117 F CB 2.335 41.381 39.000 0.077 0.000 1.276 117 F HN -0.133 nan 8.300 nan 0.000 0.446 118 P HA 0.042 nan 4.420 nan 0.000 0.263 118 P C -0.657 176.711 177.300 0.113 0.000 1.195 118 P CA 0.199 63.346 63.100 0.078 0.000 0.762 118 P CB 0.626 32.340 31.700 0.023 0.000 0.799 119 C N 3.467 122.823 119.300 0.094 0.000 2.698 119 C HA 0.568 5.028 4.460 -0.001 0.000 0.309 119 C C -0.018 174.990 174.990 0.030 0.000 1.186 119 C CA -0.430 58.639 59.018 0.086 0.000 1.474 119 C CB 2.139 29.951 27.740 0.120 0.000 2.020 119 C HN 0.345 nan 8.230 nan 0.000 0.474 120 V N 1.668 121.588 119.914 0.010 0.000 2.680 120 V HA 0.833 4.953 4.120 -0.001 0.000 0.309 120 V C 0.474 176.530 176.094 -0.063 0.000 1.052 120 V CA -0.239 62.038 62.300 -0.040 0.000 0.908 120 V CB 1.895 33.699 31.823 -0.031 0.000 1.001 120 V HN 1.098 nan 8.190 nan 0.000 0.431 121 G N 2.128 110.822 108.800 -0.176 0.000 2.343 121 G HA2 0.594 4.553 3.960 -0.001 0.000 0.319 121 G HA3 0.594 4.553 3.960 -0.001 0.000 0.319 121 G C -1.036 173.825 174.900 -0.065 0.000 1.126 121 G CA -0.385 44.566 45.100 -0.248 0.000 0.889 121 G HN 0.558 nan 8.290 nan 0.000 0.457 122 V N 4.678 124.671 119.914 0.131 0.000 2.409 122 V HA 0.403 4.523 4.120 -0.001 0.000 0.291 122 V C -2.039 174.198 176.094 0.238 0.000 1.020 122 V CA -1.775 60.613 62.300 0.147 0.000 0.848 122 V CB 2.333 34.201 31.823 0.074 0.000 0.990 122 V HN 0.703 nan 8.190 nan 0.000 0.430 123 P HA 0.228 nan 4.420 nan 0.000 0.279 123 P C 0.087 177.415 177.300 0.047 0.000 1.318 123 P CA 0.240 63.414 63.100 0.124 0.000 0.819 123 P CB 1.035 32.800 31.700 0.108 0.000 0.927 124 G N 1.857 110.664 108.800 0.011 0.000 2.955 124 G HA2 0.505 4.464 3.960 -0.001 0.000 0.336 124 G HA3 0.505 4.464 3.960 -0.001 0.000 0.336 124 G C -0.752 174.129 174.900 -0.030 0.000 1.264 124 G CA -0.350 44.748 45.100 -0.004 0.000 1.096 124 G HN 0.533 nan 8.290 nan 0.000 0.486 125 T N 0.936 115.475 114.554 -0.024 0.000 2.827 125 T HA 0.277 4.627 4.350 -0.001 0.000 0.328 125 T C 0.851 175.549 174.700 -0.003 0.000 1.598 125 T CA -0.335 61.743 62.100 -0.036 0.000 1.043 125 T CB 0.979 69.803 68.868 -0.073 0.000 1.447 125 T HN 0.661 nan 8.240 nan 0.000 0.491 126 I N -0.152 120.417 120.570 -0.002 0.000 3.603 126 I HA 0.367 4.537 4.170 -0.001 0.000 0.297 126 I C 1.209 177.388 176.117 0.103 0.000 1.269 126 I CA 0.359 61.687 61.300 0.047 0.000 1.361 126 I CB 0.020 38.017 38.000 -0.005 0.000 1.063 126 I HN 0.358 nan 8.210 nan 0.000 0.448 127 D N 1.436 121.844 120.400 0.014 0.000 2.224 127 D HA -0.146 4.493 4.640 -0.001 0.000 0.205 127 D C 0.761 176.981 176.300 -0.133 0.000 0.965 127 D CA 0.962 54.946 54.000 -0.026 0.000 0.852 127 D CB -0.337 40.402 40.800 -0.101 0.000 0.947 127 D HN 0.436 nan 8.370 nan 0.000 0.494 128 N N 0.843 119.410 118.700 -0.222 0.000 2.829 128 N HA -0.151 4.588 4.740 -0.001 0.000 0.250 128 N C -1.206 173.987 175.510 -0.528 0.000 1.090 128 N CA 0.968 53.744 53.050 -0.456 0.000 0.781 128 N CB -1.023 36.895 38.487 -0.948 0.000 1.124 128 N HN 0.337 nan 8.380 nan 0.000 0.559 129 D N 0.151 120.258 120.400 -0.488 0.000 2.795 129 D HA 0.296 4.935 4.640 -0.001 0.000 0.335 129 D C -0.225 175.900 176.300 -0.292 0.000 1.262 129 D CA -0.201 53.425 54.000 -0.623 0.000 0.885 129 D CB -0.662 39.720 40.800 -0.696 0.000 1.047 129 D HN 0.391 nan 8.370 nan 0.000 0.500 130 I N 1.489 121.931 120.570 -0.213 0.000 2.447 130 I HA 0.287 4.457 4.170 -0.001 0.000 0.287 130 I C -2.299 173.776 176.117 -0.069 0.000 1.023 130 I CA -2.231 58.965 61.300 -0.174 0.000 1.083 130 I CB 2.613 40.466 38.000 -0.245 0.000 1.245 130 I HN -0.074 nan 8.210 nan 0.000 0.434 131 P HA 0.181 nan 4.420 nan 0.000 0.271 131 P C 0.650 177.930 177.300 -0.034 0.000 1.216 131 P CA 0.306 63.394 63.100 -0.020 0.000 0.776 131 P CB 1.037 32.723 31.700 -0.023 0.000 0.881 132 G N 0.081 108.809 108.800 -0.120 0.000 2.141 132 G HA2 -0.164 3.795 3.960 -0.001 0.000 0.242 132 G HA3 -0.164 3.795 3.960 -0.001 0.000 0.242 132 G C 0.111 175.042 174.900 0.051 0.000 0.982 132 G CA 0.264 45.237 45.100 -0.212 0.000 0.662 132 G HN 0.897 nan 8.290 nan 0.000 0.527 133 T N -0.974 113.587 114.554 0.011 0.000 2.956 133 T HA 0.526 4.875 4.350 -0.001 0.000 0.312 133 T C 0.531 175.167 174.700 -0.108 0.000 1.151 133 T CA 0.209 62.315 62.100 0.010 0.000 1.024 133 T CB 1.330 70.227 68.868 0.048 0.000 1.140 133 T HN -0.084 nan 8.240 nan 0.000 0.473 134 D N 1.925 122.209 120.400 -0.194 0.000 2.123 134 D HA 0.125 4.764 4.640 -0.001 0.000 0.200 134 D C 0.084 175.893 176.300 -0.819 0.000 0.976 134 D CA 1.421 55.117 54.000 -0.507 0.000 0.831 134 D CB 0.126 40.555 40.800 -0.618 0.000 0.974 134 D HN 0.409 nan 8.370 nan 0.000 0.469 135 F N 0.169 120.068 119.950 -0.086 0.000 2.507 135 F HA 0.317 4.844 4.527 -0.001 0.000 0.325 135 F C 0.615 176.365 175.800 -0.083 0.000 1.116 135 F CA -1.249 56.672 58.000 -0.133 0.000 0.930 135 F CB 1.576 40.567 39.000 -0.015 0.000 1.146 135 F HN -0.363 nan 8.300 nan 0.000 0.447 136 T N 0.068 114.656 114.554 0.057 0.000 2.929 136 T HA 0.678 5.028 4.350 -0.001 0.000 0.284 136 T C -0.044 174.719 174.700 0.106 0.000 1.014 136 T CA -0.783 61.343 62.100 0.044 0.000 1.051 136 T CB 1.136 69.980 68.868 -0.040 0.000 1.028 136 T HN 0.399 nan 8.240 nan 0.000 0.485 137 I N 2.471 123.086 120.570 0.075 0.000 2.581 137 I HA 0.370 4.539 4.170 -0.001 0.000 0.285 137 I C 1.534 177.686 176.117 0.057 0.000 1.129 137 I CA 1.116 62.457 61.300 0.067 0.000 1.397 137 I CB -0.035 37.990 38.000 0.042 0.000 1.399 137 I HN 1.151 nan 8.210 nan 0.000 0.537 138 G N 5.192 114.032 108.800 0.065 0.000 2.428 138 G HA2 -0.308 3.651 3.960 -0.001 0.000 0.199 138 G HA3 -0.308 3.651 3.960 -0.001 0.000 0.199 138 G C 0.674 175.609 174.900 0.057 0.000 1.005 138 G CA 0.159 45.283 45.100 0.040 0.000 0.671 138 G HN 0.542 nan 8.290 nan 0.000 0.485 139 F N 2.439 122.353 119.950 -0.059 0.000 2.095 139 F HA 0.049 4.576 4.527 -0.001 0.000 0.298 139 F C 2.067 177.799 175.800 -0.114 0.000 1.104 139 F CA 2.567 60.513 58.000 -0.091 0.000 1.232 139 F CB -0.261 38.685 39.000 -0.089 0.000 0.987 139 F HN 0.215 nan 8.300 nan 0.000 0.475 140 D N -0.792 119.492 120.400 -0.194 0.000 2.117 140 D HA -0.159 4.481 4.640 -0.001 0.000 0.197 140 D C 2.078 178.234 176.300 -0.240 0.000 0.987 140 D CA 1.973 55.785 54.000 -0.312 0.000 0.829 140 D CB -0.246 40.461 40.800 -0.155 0.000 0.961 140 D HN 0.325 nan 8.370 nan 0.000 0.460 141 T N -0.298 114.172 114.554 -0.140 0.000 2.684 141 T HA -0.151 4.199 4.350 -0.001 0.000 0.267 141 T C 1.996 176.616 174.700 -0.133 0.000 1.036 141 T CA 1.633 63.665 62.100 -0.114 0.000 1.148 141 T CB -0.651 68.176 68.868 -0.068 0.000 0.863 141 T HN 0.275 nan 8.240 nan 0.000 0.436 142 A N 1.362 124.096 122.820 -0.143 0.000 1.940 142 A HA -0.042 4.278 4.320 -0.001 0.000 0.219 142 A C 2.319 179.796 177.584 -0.178 0.000 1.176 142 A CA 1.286 53.239 52.037 -0.138 0.000 0.631 142 A CB -0.890 18.048 19.000 -0.104 0.000 0.814 142 A HN 0.504 nan 8.150 nan 0.000 0.446 143 L N -0.446 120.606 121.223 -0.286 0.000 2.093 143 L HA -0.183 4.156 4.340 -0.001 0.000 0.208 143 L C 2.282 179.058 176.870 -0.157 0.000 1.085 143 L CA 1.273 55.961 54.840 -0.253 0.000 0.755 143 L CB -0.738 41.095 42.059 -0.376 0.000 0.904 143 L HN 0.440 nan 8.230 nan 0.000 0.435 144 N N -0.502 118.103 118.700 -0.157 0.000 2.216 144 N HA -0.115 4.624 4.740 -0.001 0.000 0.183 144 N C 1.807 177.262 175.510 -0.092 0.000 1.017 144 N CA 1.741 54.721 53.050 -0.116 0.000 0.861 144 N CB -0.179 38.236 38.487 -0.121 0.000 0.986 144 N HN 0.315 nan 8.380 nan 0.000 0.428 145 T N 1.439 115.940 114.554 -0.087 0.000 2.708 145 T HA -0.055 4.294 4.350 -0.001 0.000 0.266 145 T C 2.270 176.933 174.700 -0.061 0.000 1.037 145 T CA 0.845 62.904 62.100 -0.067 0.000 1.146 145 T CB -0.326 68.506 68.868 -0.061 0.000 0.865 145 T HN -0.031 nan 8.240 nan 0.000 0.435 146 V N 2.575 122.451 119.914 -0.063 0.000 2.392 146 V HA -0.176 3.943 4.120 -0.001 0.000 0.249 146 V C 2.424 178.487 176.094 -0.051 0.000 1.059 146 V CA 1.849 64.120 62.300 -0.049 0.000 1.051 146 V CB -0.917 30.882 31.823 -0.039 0.000 0.658 146 V HN 0.659 nan 8.190 nan 0.000 0.455 147 I N -1.606 118.928 120.570 -0.059 0.000 2.761 147 I HA -0.047 4.122 4.170 -0.001 0.000 0.261 147 I C 2.074 178.151 176.117 -0.068 0.000 1.198 147 I CA 1.642 62.907 61.300 -0.059 0.000 1.482 147 I CB -0.569 37.398 38.000 -0.055 0.000 1.100 147 I HN 0.179 nan 8.210 nan 0.000 0.445 148 D N 2.063 122.424 120.400 -0.066 0.000 2.104 148 D HA -0.200 4.439 4.640 -0.001 0.000 0.194 148 D C 2.245 178.503 176.300 -0.071 0.000 0.994 148 D CA 2.033 55.994 54.000 -0.066 0.000 0.830 148 D CB 0.025 40.791 40.800 -0.058 0.000 0.959 148 D HN 0.446 nan 8.370 nan 0.000 0.452 149 A N 0.428 123.209 122.820 -0.066 0.000 1.858 149 A HA -0.139 4.180 4.320 -0.001 0.000 0.216 149 A C 2.573 180.098 177.584 -0.098 0.000 1.190 149 A CA 1.591 53.586 52.037 -0.070 0.000 0.617 149 A CB -0.909 18.062 19.000 -0.049 0.000 0.827 149 A HN 0.386 nan 8.150 nan 0.000 0.443 150 I N 0.053 120.568 120.570 -0.092 0.000 2.264 150 I HA -0.258 3.912 4.170 -0.001 0.000 0.248 150 I C 1.713 177.736 176.117 -0.157 0.000 1.111 150 I CA 1.555 62.785 61.300 -0.117 0.000 1.382 150 I CB -0.651 37.300 38.000 -0.081 0.000 1.060 150 I HN 0.260 nan 8.210 nan 0.000 0.418 151 D N 1.164 121.485 120.400 -0.132 0.000 2.144 151 D HA -0.145 4.495 4.640 -0.001 0.000 0.200 151 D C 2.151 178.354 176.300 -0.161 0.000 0.978 151 D CA 1.162 55.079 54.000 -0.138 0.000 0.833 151 D CB -0.188 40.551 40.800 -0.101 0.000 0.961 151 D HN 0.317 nan 8.370 nan 0.000 0.470 152 K N 0.128 120.440 120.400 -0.147 0.000 2.097 152 K HA -0.002 4.318 4.320 -0.001 0.000 0.205 152 K C 2.199 178.672 176.600 -0.212 0.000 1.050 152 K CA 0.449 56.648 56.287 -0.146 0.000 0.938 152 K CB -0.006 32.428 32.500 -0.110 0.000 0.718 152 K HN 0.133 nan 8.250 nan 0.000 0.442 153 I N 0.712 121.106 120.570 -0.293 0.000 2.394 153 I HA -0.238 3.931 4.170 -0.001 0.000 0.251 153 I C 2.230 177.993 176.117 -0.589 0.000 1.136 153 I CA 1.006 62.008 61.300 -0.496 0.000 1.425 153 I CB -0.057 37.600 38.000 -0.571 0.000 1.079 153 I HN 0.100 nan 8.210 nan 0.000 0.425 154 R N 0.474 120.639 120.500 -0.559 0.000 2.152 154 R HA -0.162 4.177 4.340 -0.001 0.000 0.232 154 R C 1.574 177.645 176.300 -0.382 0.000 1.117 154 R CA 1.234 56.907 56.100 -0.711 0.000 0.981 154 R CB -0.258 29.801 30.300 -0.401 0.000 0.870 154 R HN 0.386 nan 8.270 nan 0.000 0.451 155 D N 0.303 120.586 120.400 -0.196 0.000 2.183 155 D HA -0.079 4.560 4.640 -0.001 0.000 0.203 155 D C 0.697 177.004 176.300 0.012 0.000 0.969 155 D CA 1.013 54.972 54.000 -0.069 0.000 0.842 155 D CB -0.324 40.435 40.800 -0.068 0.000 0.957 155 D HN 0.280 nan 8.370 nan 0.000 0.484 156 T N -1.105 113.459 114.554 0.016 0.000 2.946 156 T HA 0.262 4.612 4.350 -0.001 0.000 0.312 156 T C 0.512 175.317 174.700 0.174 0.000 1.066 156 T CA -0.119 62.034 62.100 0.088 0.000 1.138 156 T CB 1.374 70.295 68.868 0.088 0.000 1.014 156 T HN 0.035 nan 8.240 nan 0.000 0.544 157 A N 2.441 125.302 122.820 0.068 0.000 2.663 157 A HA 0.477 4.797 4.320 -0.001 0.000 0.273 157 A C 0.562 178.132 177.584 -0.023 0.000 0.932 157 A CA -0.725 51.320 52.037 0.014 0.000 1.055 157 A CB 0.306 19.316 19.000 0.016 0.000 1.206 157 A HN 0.799 nan 8.150 nan 0.000 0.485 158 T N 0.501 115.032 114.554 -0.038 0.000 2.738 158 T HA 0.191 4.540 4.350 -0.001 0.000 0.298 158 T C 1.442 176.056 174.700 -0.144 0.000 0.962 158 T CA 0.649 62.693 62.100 -0.094 0.000 0.972 158 T CB 1.340 70.113 68.868 -0.159 0.000 0.928 158 T HN 0.393 nan 8.240 nan 0.000 0.474 159 S N 2.932 118.589 115.700 -0.072 0.000 2.389 159 S HA -0.264 4.205 4.470 -0.001 0.000 0.231 159 S C 1.815 176.396 174.600 -0.031 0.000 1.052 159 S CA 2.373 60.545 58.200 -0.046 0.000 1.053 159 S CB -0.295 62.928 63.200 0.038 0.000 0.886 159 S HN 0.971 nan 8.310 nan 0.000 0.456 160 H N -0.942 118.116 119.070 -0.019 0.000 2.539 160 H HA 0.466 5.022 4.556 -0.001 0.000 0.269 160 H C 0.292 175.609 175.328 -0.018 0.000 0.980 160 H CA 0.064 56.107 56.048 -0.008 0.000 1.152 160 H CB -0.114 29.654 29.762 0.010 0.000 1.407 160 H HN 0.370 nan 8.280 nan 0.000 0.564 161 E N 1.430 121.387 120.200 -0.405 0.000 2.731 161 E HA 0.254 4.604 4.350 -0.001 0.000 0.220 161 E C 0.110 176.614 176.600 -0.159 0.000 1.087 161 E CA -0.281 55.959 56.400 -0.267 0.000 1.020 161 E CB 0.697 30.259 29.700 -0.231 0.000 1.339 161 E HN 0.452 nan 8.360 nan 0.000 0.444 162 R N -0.023 120.367 120.500 -0.183 0.000 2.365 162 R HA 0.106 4.446 4.340 -0.001 0.000 0.223 162 R C 0.099 176.319 176.300 -0.134 0.000 0.899 162 R CA 0.327 56.357 56.100 -0.116 0.000 1.059 162 R CB 0.821 31.013 30.300 -0.180 0.000 1.086 162 R HN 0.005 nan 8.270 nan 0.000 0.522 163 T N 1.321 115.667 114.554 -0.346 0.000 2.874 163 T HA 0.344 4.694 4.350 -0.001 0.000 0.321 163 T C -1.128 173.305 174.700 -0.445 0.000 1.075 163 T CA -0.316 61.646 62.100 -0.230 0.000 0.966 163 T CB 0.364 69.220 68.868 -0.020 0.000 1.001 163 T HN -0.028 nan 8.240 nan 0.000 0.476 164 Y N 1.374 121.723 120.300 0.083 0.000 2.360 164 Y HA 0.581 5.130 4.550 -0.001 0.000 0.337 164 Y C 0.031 175.962 175.900 0.051 0.000 1.039 164 Y CA -1.182 56.955 58.100 0.062 0.000 1.109 164 Y CB 1.417 39.907 38.460 0.050 0.000 1.201 164 Y HN 0.266 nan 8.280 nan 0.000 0.458 165 V N 5.717 125.729 119.914 0.164 0.000 2.378 165 V HA 0.408 4.527 4.120 -0.001 0.000 0.288 165 V C -0.658 175.492 176.094 0.094 0.000 1.016 165 V CA -0.678 61.684 62.300 0.102 0.000 0.840 165 V CB 1.061 32.939 31.823 0.091 0.000 0.994 165 V HN 0.508 nan 8.190 nan 0.000 0.431 166 I N 4.120 124.724 120.570 0.057 0.000 2.378 166 I HA 0.425 4.595 4.170 -0.001 0.000 0.291 166 I C 0.101 176.223 176.117 0.008 0.000 0.992 166 I CA -0.185 61.138 61.300 0.037 0.000 1.154 166 I CB 1.793 39.807 38.000 0.024 0.000 1.315 166 I HN 0.638 nan 8.210 nan 0.000 0.448 167 E N 6.752 126.959 120.200 0.013 0.000 2.134 167 E HA 0.581 4.930 4.350 -0.001 0.000 0.278 167 E C -0.985 175.616 176.600 0.003 0.000 0.959 167 E CA -0.680 55.720 56.400 -0.000 0.000 0.783 167 E CB 1.394 31.105 29.700 0.017 0.000 1.095 167 E HN 0.519 nan 8.360 nan 0.000 0.399 168 V N 1.283 121.193 119.914 -0.006 0.000 3.193 168 V HA 0.550 4.669 4.120 -0.001 0.000 0.320 168 V C 0.341 176.432 176.094 -0.004 0.000 1.112 168 V CA -1.092 61.206 62.300 -0.002 0.000 1.026 168 V CB 1.504 33.328 31.823 0.002 0.000 1.128 168 V HN 0.764 nan 8.190 nan 0.000 0.452 169 M N 1.092 120.687 119.600 -0.008 0.000 2.163 169 M HA 0.588 5.068 4.480 -0.001 0.000 0.305 169 M C 0.615 176.908 176.300 -0.011 0.000 1.166 169 M CA 0.999 56.289 55.300 -0.016 0.000 1.132 169 M CB 1.195 33.772 32.600 -0.038 0.000 1.413 169 M HN 1.299 nan 8.290 nan 0.000 0.478 170 G N 1.196 109.979 108.800 -0.029 0.000 2.441 170 G HA2 -0.065 3.895 3.960 -0.001 0.000 0.233 170 G HA3 -0.065 3.895 3.960 -0.001 0.000 0.233 170 G C 0.023 174.876 174.900 -0.078 0.000 1.703 170 G CA -0.432 44.650 45.100 -0.031 0.000 1.020 170 G HN 0.831 nan 8.290 nan 0.000 0.600 171 R N -0.494 119.922 120.500 -0.139 0.000 2.070 171 R HA -0.047 4.292 4.340 -0.001 0.000 0.232 171 R C 1.919 177.934 176.300 -0.475 0.000 1.138 171 R CA 2.380 58.298 56.100 -0.303 0.000 0.936 171 R CB 0.023 30.104 30.300 -0.364 0.000 0.839 171 R HN 0.664 nan 8.270 nan 0.000 0.429 172 H N -1.663 117.408 119.070 0.001 0.000 2.681 172 H HA 0.401 4.956 4.556 -0.001 0.000 0.268 172 H C -0.248 175.087 175.328 0.013 0.000 0.967 172 H CA 0.226 56.278 56.048 0.007 0.000 1.233 172 H CB 0.772 30.533 29.762 -0.001 0.000 1.445 172 H HN 0.233 nan 8.280 nan 0.000 0.494 173 A N 0.614 123.474 122.820 0.066 0.000 2.317 173 A HA 0.576 4.896 4.320 -0.001 0.000 0.327 173 A C 1.198 178.818 177.584 0.061 0.000 1.178 173 A CA -0.186 51.887 52.037 0.059 0.000 0.817 173 A CB 0.727 19.665 19.000 -0.103 0.000 1.189 173 A HN 0.429 nan 8.150 nan 0.000 0.489 174 G N 0.740 109.600 108.800 0.100 0.000 3.434 174 G HA2 0.236 4.196 3.960 -0.001 0.000 0.258 174 G HA3 0.236 4.196 3.960 -0.001 0.000 0.258 174 G C 0.111 175.123 174.900 0.187 0.000 1.128 174 G CA 0.373 45.534 45.100 0.102 0.000 0.792 174 G HN 0.707 nan 8.290 nan 0.000 0.539 175 D N 0.951 121.486 120.400 0.225 0.000 2.097 175 D HA -0.111 4.529 4.640 -0.001 0.000 0.195 175 D C 2.381 178.970 176.300 0.482 0.000 0.989 175 D CA 0.692 54.903 54.000 0.351 0.000 0.827 175 D CB 0.074 40.945 40.800 0.117 0.000 0.966 175 D HN 0.347 nan 8.370 nan 0.000 0.456 176 I N 0.933 121.713 120.570 0.350 0.000 2.163 176 I HA -0.287 3.883 4.170 -0.001 0.000 0.243 176 I C 2.427 178.656 176.117 0.187 0.000 1.085 176 I CA 1.126 62.563 61.300 0.228 0.000 1.347 176 I CB -0.333 37.734 38.000 0.112 0.000 1.044 176 I HN -0.009 nan 8.210 nan 0.000 0.408 177 A N 0.653 123.567 122.820 0.157 0.000 1.902 177 A HA -0.223 4.096 4.320 -0.001 0.000 0.217 177 A C 2.248 179.942 177.584 0.184 0.000 1.181 177 A CA 1.663 53.777 52.037 0.127 0.000 0.623 177 A CB -0.791 18.256 19.000 0.079 0.000 0.818 177 A HN 0.393 nan 8.150 nan 0.000 0.443 178 L N -1.814 119.569 121.223 0.266 0.000 2.027 178 L HA -0.044 4.296 4.340 -0.001 0.000 0.206 178 L C 2.101 179.148 176.870 0.295 0.000 1.074 178 L CA 1.773 56.789 54.840 0.293 0.000 0.745 178 L CB -0.809 41.450 42.059 0.334 0.000 0.898 178 L HN 0.543 nan 8.230 nan 0.000 0.433 179 W N -0.407 120.994 121.300 0.168 0.000 2.436 179 W HA -0.022 4.638 4.660 -0.001 0.000 0.284 179 W C 2.806 179.347 176.519 0.037 0.000 1.225 179 W CA 1.280 58.705 57.345 0.133 0.000 1.271 179 W CB -0.872 28.703 29.460 0.191 0.000 1.114 179 W HN 0.078 nan 8.180 nan 0.000 0.559 180 S N -0.252 115.585 115.700 0.229 0.000 2.371 180 S HA -0.072 4.397 4.470 -0.001 0.000 0.224 180 S C 2.139 176.779 174.600 0.067 0.000 1.029 180 S CA 1.430 59.689 58.200 0.098 0.000 0.978 180 S CB -0.972 62.263 63.200 0.059 0.000 0.833 180 S HN 0.377 nan 8.310 nan 0.000 0.466 181 G N 1.581 110.430 108.800 0.081 0.000 2.402 181 G HA2 -0.139 3.820 3.960 -0.001 0.000 0.216 181 G HA3 -0.139 3.820 3.960 -0.001 0.000 0.216 181 G C 1.401 176.314 174.900 0.022 0.000 1.162 181 G CA 0.707 45.834 45.100 0.046 0.000 0.777 181 G HN 0.388 nan 8.290 nan 0.000 0.539 182 L N 1.273 122.510 121.223 0.024 0.000 2.017 182 L HA 0.147 4.486 4.340 -0.001 0.000 0.208 182 L C 3.101 179.960 176.870 -0.019 0.000 1.073 182 L CA 2.192 57.020 54.840 -0.020 0.000 0.745 182 L CB -0.587 41.430 42.059 -0.070 0.000 0.894 182 L HN 0.229 nan 8.230 nan 0.000 0.432 183 A N -0.953 121.871 122.820 0.007 0.000 1.969 183 A HA -0.035 4.284 4.320 -0.001 0.000 0.218 183 A C 2.214 179.791 177.584 -0.012 0.000 1.169 183 A CA 1.419 53.458 52.037 0.003 0.000 0.635 183 A CB -1.318 17.703 19.000 0.035 0.000 0.810 183 A HN 0.525 nan 8.150 nan 0.000 0.445 184 G N -1.844 106.950 108.800 -0.010 0.000 2.683 184 G HA2 0.352 4.311 3.960 -0.001 0.000 0.213 184 G HA3 0.352 4.311 3.960 -0.001 0.000 0.213 184 G C 1.111 175.995 174.900 -0.027 0.000 1.142 184 G CA 0.536 45.621 45.100 -0.025 0.000 0.793 184 G HN 1.656 nan 8.290 nan 0.000 0.534 185 G N -0.572 108.217 108.800 -0.018 0.000 2.212 185 G HA2 0.163 4.123 3.960 -0.001 0.000 0.255 185 G HA3 0.163 4.123 3.960 -0.001 0.000 0.255 185 G C 0.400 175.297 174.900 -0.004 0.000 1.062 185 G CA 0.198 45.289 45.100 -0.015 0.000 0.815 185 G HN 1.274 nan 8.290 nan 0.000 0.497 186 A N -0.602 122.217 122.820 -0.002 0.000 2.445 186 A HA 0.651 4.971 4.320 -0.001 0.000 0.242 186 A C 1.175 178.762 177.584 0.004 0.000 1.075 186 A CA 1.026 53.069 52.037 0.009 0.000 0.777 186 A CB 0.482 19.489 19.000 0.012 0.000 1.013 186 A HN 0.650 nan 8.150 nan 0.000 0.493 187 E N 0.735 120.946 120.200 0.017 0.000 2.086 187 E HA -0.013 4.337 4.350 -0.001 0.000 0.190 187 E C -0.206 176.392 176.600 -0.003 0.000 0.975 187 E CA 1.110 57.517 56.400 0.013 0.000 0.813 187 E CB 0.264 29.988 29.700 0.040 0.000 0.768 187 E HN 0.661 nan 8.360 nan 0.000 0.457 188 T N 0.456 115.012 114.554 0.004 0.000 2.881 188 T HA 0.513 4.863 4.350 -0.001 0.000 0.290 188 T C -0.689 174.005 174.700 -0.010 0.000 1.000 188 T CA -0.524 61.573 62.100 -0.005 0.000 0.978 188 T CB 1.405 70.277 68.868 0.007 0.000 0.997 188 T HN 0.023 nan 8.240 nan 0.000 0.443 189 I N 3.842 124.423 120.570 0.018 0.000 2.439 189 I HA 0.393 4.562 4.170 -0.001 0.000 0.285 189 I C -0.734 175.444 176.117 0.101 0.000 1.021 189 I CA -0.652 60.690 61.300 0.070 0.000 1.091 189 I CB 1.506 39.601 38.000 0.158 0.000 1.242 189 I HN 0.321 nan 8.210 nan 0.000 0.439 190 L N 7.952 129.144 121.223 -0.052 0.000 2.277 190 L HA 0.594 4.933 4.340 -0.001 0.000 0.284 190 L C -0.335 176.481 176.870 -0.090 0.000 1.028 190 L CA -0.535 54.213 54.840 -0.154 0.000 0.835 190 L CB 0.760 42.518 42.059 -0.503 0.000 1.215 190 L HN 0.546 nan 8.230 nan 0.000 0.425 191 I N 0.557 121.113 120.570 -0.023 0.000 2.740 191 I HA 0.529 4.699 4.170 -0.001 0.000 0.303 191 I C -2.012 174.100 176.117 -0.008 0.000 1.044 191 I CA -2.305 58.981 61.300 -0.024 0.000 1.064 191 I CB 1.726 39.699 38.000 -0.046 0.000 1.249 191 I HN 0.142 nan 8.210 nan 0.000 0.433 192 P HA -0.140 nan 4.420 nan 0.000 0.215 192 P C 1.084 178.407 177.300 0.037 0.000 1.157 192 P CA 1.513 64.638 63.100 0.043 0.000 0.868 192 P CB 0.176 31.905 31.700 0.048 0.000 0.788 193 E N 0.155 120.355 120.200 -0.000 0.000 2.070 193 E HA -0.066 4.284 4.350 -0.001 0.000 0.197 193 E C 1.172 177.737 176.600 -0.058 0.000 1.004 193 E CA 1.260 57.641 56.400 -0.032 0.000 0.805 193 E CB -0.887 28.771 29.700 -0.070 0.000 0.744 193 E HN 0.248 nan 8.360 nan 0.000 0.451 194 A N 0.704 123.454 122.820 -0.116 0.000 2.293 194 A HA 0.329 4.649 4.320 -0.001 0.000 0.302 194 A C -0.467 177.160 177.584 0.073 0.000 1.119 194 A CA -0.594 51.395 52.037 -0.080 0.000 0.823 194 A CB 0.764 19.602 19.000 -0.271 0.000 1.097 194 A HN 0.013 nan 8.150 nan 0.000 0.491 195 D N -0.392 120.062 120.400 0.090 0.000 2.181 195 D HA 0.556 5.195 4.640 -0.001 0.000 0.248 195 D C -0.962 175.426 176.300 0.147 0.000 1.020 195 D CA 0.096 54.142 54.000 0.077 0.000 0.891 195 D CB 0.766 41.556 40.800 -0.016 0.000 1.187 195 D HN 0.421 nan 8.370 nan 0.000 0.443 196 Y N -0.206 120.146 120.300 0.086 0.000 2.570 196 Y HA 0.630 5.180 4.550 -0.001 0.000 0.345 196 Y C -0.967 174.989 175.900 0.093 0.000 1.014 196 Y CA -1.234 56.927 58.100 0.103 0.000 1.063 196 Y CB 1.315 39.842 38.460 0.111 0.000 1.272 196 Y HN 0.080 nan 8.280 nan 0.000 0.477 197 D N 2.526 123.025 120.400 0.165 0.000 2.391 197 D HA 0.181 4.821 4.640 -0.001 0.000 0.245 197 D C 0.347 176.781 176.300 0.223 0.000 1.069 197 D CA -0.450 53.600 54.000 0.084 0.000 0.831 197 D CB 2.142 42.977 40.800 0.058 0.000 1.204 197 D HN 0.820 nan 8.370 nan 0.000 0.503 198 M N 3.687 123.423 119.600 0.226 0.000 2.159 198 M HA -0.124 4.356 4.480 -0.001 0.000 0.263 198 M C 1.636 178.020 176.300 0.141 0.000 1.063 198 M CA 1.380 56.827 55.300 0.244 0.000 1.110 198 M CB -0.585 32.144 32.600 0.215 0.000 1.374 198 M HN 0.508 nan 8.290 nan 0.000 0.411 199 N N -0.365 118.388 118.700 0.089 0.000 2.104 199 N HA -0.233 4.506 4.740 -0.001 0.000 0.190 199 N C 1.459 177.008 175.510 0.066 0.000 1.024 199 N CA 1.969 55.053 53.050 0.058 0.000 0.853 199 N CB -0.259 38.250 38.487 0.037 0.000 1.008 199 N HN 0.445 nan 8.380 nan 0.000 0.424 200 D N 0.207 120.656 120.400 0.082 0.000 2.097 200 D HA -0.101 4.538 4.640 -0.001 0.000 0.195 200 D C 2.148 178.503 176.300 0.092 0.000 0.989 200 D CA 1.035 55.084 54.000 0.082 0.000 0.827 200 D CB -0.087 40.767 40.800 0.090 0.000 0.966 200 D HN 0.080 nan 8.370 nan 0.000 0.456 201 V N 0.829 120.817 119.914 0.124 0.000 2.252 201 V HA -0.270 3.849 4.120 -0.001 0.000 0.249 201 V C 2.458 178.612 176.094 0.100 0.000 1.056 201 V CA 1.367 63.739 62.300 0.120 0.000 1.022 201 V CB -0.520 31.402 31.823 0.164 0.000 0.641 201 V HN 0.294 nan 8.190 nan 0.000 0.445 202 I N 0.738 121.361 120.570 0.088 0.000 2.163 202 I HA -0.232 3.937 4.170 -0.001 0.000 0.243 202 I C 2.716 178.865 176.117 0.055 0.000 1.085 202 I CA 1.838 63.170 61.300 0.054 0.000 1.347 202 I CB -1.979 36.030 38.000 0.016 0.000 1.044 202 I HN 0.296 nan 8.210 nan 0.000 0.408 203 A N 0.637 123.489 122.820 0.053 0.000 1.873 203 A HA -0.257 4.062 4.320 -0.001 0.000 0.218 203 A C 2.589 180.214 177.584 0.070 0.000 1.193 203 A CA 1.951 54.020 52.037 0.053 0.000 0.629 203 A CB -0.749 18.278 19.000 0.045 0.000 0.826 203 A HN 0.317 nan 8.150 nan 0.000 0.447 204 R N -0.799 119.743 120.500 0.071 0.000 2.083 204 R HA -0.114 4.225 4.340 -0.001 0.000 0.237 204 R C 2.223 178.583 176.300 0.100 0.000 1.137 204 R CA 1.529 57.672 56.100 0.072 0.000 0.951 204 R CB -0.520 29.817 30.300 0.061 0.000 0.851 204 R HN 0.591 nan 8.270 nan 0.000 0.434 205 L N 1.202 122.500 121.223 0.125 0.000 2.013 205 L HA -0.280 4.060 4.340 -0.001 0.000 0.212 205 L C 2.157 179.193 176.870 0.276 0.000 1.073 205 L CA 1.901 56.856 54.840 0.191 0.000 0.753 205 L CB -0.355 41.823 42.059 0.197 0.000 0.890 205 L HN 0.279 nan 8.230 nan 0.000 0.432 206 K N -0.764 119.780 120.400 0.241 0.000 2.057 206 K HA -0.238 4.082 4.320 -0.001 0.000 0.207 206 K C 2.138 178.862 176.600 0.206 0.000 1.049 206 K CA 1.338 57.782 56.287 0.262 0.000 0.931 206 K CB -0.184 32.394 32.500 0.130 0.000 0.714 206 K HN 0.270 nan 8.250 nan 0.000 0.440 207 R N 0.517 121.098 120.500 0.136 0.000 2.073 207 R HA -0.122 4.217 4.340 -0.001 0.000 0.234 207 R C 2.392 178.747 176.300 0.092 0.000 1.134 207 R CA 1.726 57.884 56.100 0.097 0.000 0.952 207 R CB -0.497 29.845 30.300 0.069 0.000 0.850 207 R HN 0.311 nan 8.270 nan 0.000 0.433 208 G N -1.233 107.624 108.800 0.096 0.000 2.422 208 G HA2 -0.315 3.644 3.960 -0.001 0.000 0.218 208 G HA3 -0.315 3.644 3.960 -0.001 0.000 0.218 208 G C 1.204 176.130 174.900 0.044 0.000 1.146 208 G CA 1.175 46.314 45.100 0.064 0.000 0.769 208 G HN 0.468 nan 8.290 nan 0.000 0.547 209 H N 0.420 119.487 119.070 -0.004 0.000 2.321 209 H HA -0.016 4.540 4.556 -0.001 0.000 0.300 209 H C 2.545 177.849 175.328 -0.040 0.000 1.087 209 H CA 1.694 57.691 56.048 -0.084 0.000 1.319 209 H CB 0.282 29.952 29.762 -0.153 0.000 1.379 209 H HN 0.188 nan 8.280 nan 0.000 0.501 210 E N 0.432 120.737 120.200 0.175 0.000 2.118 210 E HA -0.182 4.168 4.350 -0.001 0.000 0.195 210 E C 2.089 178.707 176.600 0.031 0.000 0.992 210 E CA 1.427 57.892 56.400 0.108 0.000 0.804 210 E CB -0.208 29.551 29.700 0.099 0.000 0.741 210 E HN 0.696 nan 8.360 nan 0.000 0.458 211 R N -0.412 120.094 120.500 0.010 0.000 2.334 211 R HA 0.222 4.561 4.340 -0.001 0.000 0.220 211 R C 1.012 177.283 176.300 -0.049 0.000 0.917 211 R CA 0.791 56.883 56.100 -0.013 0.000 1.073 211 R CB -0.062 30.238 30.300 -0.001 0.000 1.056 211 R HN 0.067 nan 8.270 nan 0.000 0.506 212 G N 1.130 109.870 108.800 -0.100 0.000 2.132 212 G HA2 -0.305 3.655 3.960 -0.001 0.000 0.228 212 G HA3 -0.305 3.655 3.960 -0.001 0.000 0.228 212 G C -0.445 174.368 174.900 -0.145 0.000 1.000 212 G CA -0.067 44.945 45.100 -0.147 0.000 0.693 212 G HN 0.370 nan 8.290 nan 0.000 0.515 213 K N 0.456 120.780 120.400 -0.127 0.000 2.472 213 K HA 0.124 4.443 4.320 -0.001 0.000 0.280 213 K C 1.713 178.223 176.600 -0.150 0.000 1.028 213 K CA -0.036 56.197 56.287 -0.090 0.000 1.045 213 K CB 0.482 32.957 32.500 -0.041 0.000 0.902 213 K HN 0.090 nan 8.250 nan 0.000 0.478 214 K N 2.224 122.548 120.400 -0.128 0.000 2.032 214 K HA -0.121 4.198 4.320 -0.001 0.000 0.209 214 K C 0.343 176.663 176.600 -0.467 0.000 1.048 214 K CA 1.687 57.813 56.287 -0.267 0.000 0.927 214 K CB -0.265 32.123 32.500 -0.185 0.000 0.712 214 K HN 0.587 nan 8.250 nan 0.000 0.441 215 H N -1.397 117.674 119.070 0.002 0.000 2.637 215 H HA 0.349 4.904 4.556 -0.001 0.000 0.363 215 H C -1.002 174.364 175.328 0.065 0.000 1.131 215 H CA -0.589 55.504 56.048 0.074 0.000 1.183 215 H CB 1.931 31.759 29.762 0.109 0.000 1.637 215 H HN -0.186 nan 8.280 nan 0.000 0.531 216 S N 2.339 118.164 115.700 0.209 0.000 2.594 216 S HA 0.416 4.885 4.470 -0.001 0.000 0.322 216 S C -0.288 174.423 174.600 0.184 0.000 1.085 216 S CA -0.591 57.699 58.200 0.150 0.000 1.116 216 S CB -0.029 63.242 63.200 0.118 0.000 0.979 216 S HN 0.394 nan 8.310 nan 0.000 0.465 217 I N 3.872 124.532 120.570 0.150 0.000 2.321 217 I HA 0.401 4.570 4.170 -0.001 0.000 0.291 217 I C -0.840 175.326 176.117 0.082 0.000 0.998 217 I CA -0.514 60.868 61.300 0.136 0.000 1.227 217 I CB 1.042 39.094 38.000 0.087 0.000 1.368 217 I HN 0.433 nan 8.210 nan 0.000 0.466 218 I N 7.620 128.236 120.570 0.077 0.000 2.354 218 I HA 0.343 4.512 4.170 -0.001 0.000 0.292 218 I C -0.365 175.749 176.117 -0.006 0.000 0.989 218 I CA -0.275 61.039 61.300 0.023 0.000 1.188 218 I CB 1.165 39.173 38.000 0.014 0.000 1.342 218 I HN 0.265 nan 8.210 nan 0.000 0.457 219 I N 7.192 127.741 120.570 -0.034 0.000 2.354 219 I HA 0.434 4.604 4.170 -0.001 0.000 0.292 219 I C -0.245 175.800 176.117 -0.121 0.000 0.989 219 I CA -0.703 60.570 61.300 -0.045 0.000 1.188 219 I CB 1.546 39.542 38.000 -0.007 0.000 1.342 219 I HN 0.120 nan 8.210 nan 0.000 0.457 220 V N 5.251 125.075 119.914 -0.151 0.000 2.495 220 V HA 0.652 4.772 4.120 -0.001 0.000 0.298 220 V C 0.517 176.533 176.094 -0.132 0.000 1.031 220 V CA -0.867 61.283 62.300 -0.250 0.000 0.871 220 V CB 1.683 33.276 31.823 -0.382 0.000 0.988 220 V HN 0.877 nan 8.190 nan 0.000 0.432 221 A N 2.961 125.711 122.820 -0.117 0.000 2.351 221 A HA 0.404 4.724 4.320 -0.001 0.000 0.257 221 A C 1.273 178.826 177.584 -0.052 0.000 1.087 221 A CA 0.169 52.174 52.037 -0.054 0.000 0.798 221 A CB 0.244 19.226 19.000 -0.030 0.000 1.033 221 A HN 1.077 nan 8.150 nan 0.000 0.488 222 E N 2.087 122.269 120.200 -0.029 0.000 2.118 222 E HA -0.152 4.197 4.350 -0.001 0.000 0.195 222 E C 1.502 178.091 176.600 -0.017 0.000 0.992 222 E CA 1.324 57.716 56.400 -0.014 0.000 0.804 222 E CB -0.537 29.160 29.700 -0.005 0.000 0.741 222 E HN 0.720 nan 8.360 nan 0.000 0.458 223 G N 1.079 109.853 108.800 -0.044 0.000 2.479 223 G HA2 -0.222 3.738 3.960 -0.001 0.000 0.220 223 G HA3 -0.222 3.738 3.960 -0.001 0.000 0.220 223 G C 1.615 176.522 174.900 0.012 0.000 1.115 223 G CA 1.018 46.088 45.100 -0.049 0.000 0.757 223 G HN 0.253 nan 8.290 nan 0.000 0.560 224 V N -0.159 119.769 119.914 0.023 0.000 2.446 224 V HA 0.443 4.562 4.120 -0.001 0.000 0.244 224 V C 1.436 177.630 176.094 0.167 0.000 1.039 224 V CA 1.360 63.707 62.300 0.078 0.000 1.045 224 V CB -0.449 31.340 31.823 -0.057 0.000 0.681 224 V HN 0.700 nan 8.190 nan 0.000 0.459 225 G N -1.188 107.699 108.800 0.144 0.000 2.315 225 G HA2 0.332 4.291 3.960 -0.001 0.000 0.294 225 G HA3 0.332 4.291 3.960 -0.001 0.000 0.294 225 G C -1.164 173.865 174.900 0.216 0.000 1.300 225 G CA 0.134 45.394 45.100 0.267 0.000 0.843 225 G HN 0.030 nan 8.290 nan 0.000 0.527 226 S N -0.983 114.866 115.700 0.248 0.000 2.565 226 S HA 0.517 4.987 4.470 -0.001 0.000 0.274 226 S C 1.706 176.467 174.600 0.268 0.000 1.309 226 S CA 0.752 59.062 58.200 0.183 0.000 1.043 226 S CB 0.974 64.249 63.200 0.125 0.000 0.939 226 S HN 1.634 nan 8.310 nan 0.000 0.504 227 G N 3.022 111.917 108.800 0.158 0.000 2.418 227 G HA2 -0.138 3.822 3.960 -0.001 0.000 0.217 227 G HA3 -0.138 3.822 3.960 -0.001 0.000 0.217 227 G C 1.369 176.375 174.900 0.176 0.000 1.158 227 G CA 1.031 46.226 45.100 0.158 0.000 0.771 227 G HN 0.629 nan 8.290 nan 0.000 0.545 228 V N 1.385 121.370 119.914 0.119 0.000 2.231 228 V HA -0.275 3.844 4.120 -0.001 0.000 0.250 228 V C 2.432 178.569 176.094 0.073 0.000 1.058 228 V CA 2.545 64.896 62.300 0.084 0.000 1.022 228 V CB -0.699 31.159 31.823 0.059 0.000 0.640 228 V HN 0.410 nan 8.190 nan 0.000 0.445 229 D N -1.056 119.379 120.400 0.058 0.000 2.144 229 D HA -0.139 4.500 4.640 -0.001 0.000 0.199 229 D C 1.902 178.153 176.300 -0.082 0.000 0.984 229 D CA 1.012 54.997 54.000 -0.025 0.000 0.834 229 D CB -0.152 40.603 40.800 -0.075 0.000 0.955 229 D HN 0.384 nan 8.370 nan 0.000 0.465 230 F N 0.494 120.451 119.950 0.011 0.000 2.095 230 F HA -0.047 4.479 4.527 -0.001 0.000 0.298 230 F C 2.587 178.392 175.800 0.009 0.000 1.104 230 F CA 1.569 59.572 58.000 0.007 0.000 1.232 230 F CB -0.836 38.157 39.000 -0.012 0.000 0.987 230 F HN 0.053 nan 8.300 nan 0.000 0.475 231 G N -0.358 108.552 108.800 0.183 0.000 2.442 231 G HA2 -0.253 3.707 3.960 -0.001 0.000 0.219 231 G HA3 -0.253 3.707 3.960 -0.001 0.000 0.219 231 G C 1.802 176.734 174.900 0.052 0.000 1.141 231 G CA 0.773 45.935 45.100 0.104 0.000 0.763 231 G HN 0.260 nan 8.290 nan 0.000 0.554 232 R N -0.077 120.438 120.500 0.025 0.000 2.090 232 R HA -0.008 4.331 4.340 -0.001 0.000 0.228 232 R C 2.797 179.084 176.300 -0.021 0.000 1.110 232 R CA 1.216 57.315 56.100 -0.001 0.000 0.973 232 R CB -0.287 30.005 30.300 -0.014 0.000 0.869 232 R HN 0.481 nan 8.270 nan 0.000 0.440 233 Q N 0.473 120.247 119.800 -0.042 0.000 2.079 233 Q HA -0.088 4.252 4.340 -0.001 0.000 0.200 233 Q C 2.146 178.134 176.000 -0.020 0.000 0.974 233 Q CA 1.196 56.965 55.803 -0.058 0.000 0.840 233 Q CB -0.066 28.596 28.738 -0.128 0.000 0.898 233 Q HN 0.356 nan 8.270 nan 0.000 0.430 234 I N 0.572 121.155 120.570 0.023 0.000 2.252 234 I HA -0.288 3.882 4.170 -0.001 0.000 0.245 234 I C 2.665 178.770 176.117 -0.021 0.000 1.102 234 I CA 1.172 62.487 61.300 0.025 0.000 1.385 234 I CB -0.180 37.871 38.000 0.084 0.000 1.064 234 I HN 0.290 nan 8.210 nan 0.000 0.414 235 Q N 0.870 120.667 119.800 -0.005 0.000 2.079 235 Q HA -0.268 4.072 4.340 -0.001 0.000 0.200 235 Q C 2.086 178.055 176.000 -0.051 0.000 0.974 235 Q CA 1.634 57.428 55.803 -0.016 0.000 0.840 235 Q CB 0.073 28.818 28.738 0.012 0.000 0.898 235 Q HN 0.272 nan 8.270 nan 0.000 0.430 236 E N 0.464 120.637 120.200 -0.044 0.000 2.038 236 E HA -0.190 4.159 4.350 -0.001 0.000 0.195 236 E C 1.725 178.278 176.600 -0.078 0.000 1.000 236 E CA 1.869 58.238 56.400 -0.053 0.000 0.803 236 E CB -0.469 29.206 29.700 -0.043 0.000 0.750 236 E HN 0.468 nan 8.360 nan 0.000 0.448 237 A N -0.771 121.999 122.820 -0.084 0.000 1.972 237 A HA -0.145 4.175 4.320 -0.001 0.000 0.219 237 A C 2.308 179.783 177.584 -0.182 0.000 1.169 237 A CA 2.578 54.553 52.037 -0.105 0.000 0.635 237 A CB -0.700 18.254 19.000 -0.077 0.000 0.810 237 A HN 0.482 nan 8.150 nan 0.000 0.446 238 T N -6.251 108.137 114.554 -0.277 0.000 2.978 238 T HA 0.429 4.778 4.350 -0.001 0.000 0.248 238 T C 1.428 175.785 174.700 -0.572 0.000 1.018 238 T CA 1.092 62.861 62.100 -0.551 0.000 1.026 238 T CB 0.268 68.551 68.868 -0.976 0.000 1.032 238 T HN 1.701 nan 8.240 nan 0.000 0.485 239 G N 1.515 110.134 108.800 -0.301 0.000 2.143 239 G HA2 -0.174 3.786 3.960 -0.001 0.000 0.249 239 G HA3 -0.174 3.786 3.960 -0.001 0.000 0.249 239 G C -0.277 174.639 174.900 0.026 0.000 0.981 239 G CA -0.126 44.893 45.100 -0.134 0.000 0.665 239 G HN 0.488 nan 8.290 nan 0.000 0.528 240 F N 1.411 121.327 119.950 -0.056 0.000 2.394 240 F HA 0.501 5.028 4.527 -0.001 0.000 0.340 240 F C 0.939 176.722 175.800 -0.029 0.000 1.105 240 F CA -1.955 56.015 58.000 -0.049 0.000 1.124 240 F CB 0.853 39.815 39.000 -0.065 0.000 1.145 240 F HN 0.102 nan 8.300 nan 0.000 0.505 241 E N 1.301 121.603 120.200 0.171 0.000 2.366 241 E HA 0.212 4.562 4.350 -0.001 0.000 0.266 241 E C -0.552 176.048 176.600 0.001 0.000 1.015 241 E CA 0.247 56.695 56.400 0.080 0.000 0.906 241 E CB 0.588 30.350 29.700 0.104 0.000 0.979 241 E HN 0.470 nan 8.360 nan 0.000 0.443 242 T N 4.635 119.181 114.554 -0.013 0.000 2.812 242 T HA 0.354 4.704 4.350 -0.001 0.000 0.282 242 T C -0.390 174.272 174.700 -0.063 0.000 0.990 242 T CA -0.970 61.093 62.100 -0.062 0.000 0.960 242 T CB 0.781 69.655 68.868 0.010 0.000 0.948 242 T HN 0.172 nan 8.240 nan 0.000 0.438 243 R N 2.123 122.543 120.500 -0.133 0.000 2.474 243 R HA 0.710 5.049 4.340 -0.001 0.000 0.295 243 R C -0.864 175.491 176.300 0.092 0.000 0.980 243 R CA -0.732 55.370 56.100 0.003 0.000 0.934 243 R CB 1.568 31.916 30.300 0.079 0.000 1.101 243 R HN 0.387 nan 8.270 nan 0.000 0.469 244 V N 1.876 121.852 119.914 0.104 0.000 2.604 244 V HA 0.446 4.566 4.120 -0.001 0.000 0.305 244 V C -0.047 176.107 176.094 0.099 0.000 1.043 244 V CA -0.611 61.751 62.300 0.103 0.000 0.888 244 V CB 2.238 34.110 31.823 0.082 0.000 0.995 244 V HN 0.719 nan 8.190 nan 0.000 0.429 245 T N 3.749 118.357 114.554 0.090 0.000 2.824 245 T HA 0.564 4.914 4.350 -0.001 0.000 0.282 245 T C -0.624 174.105 174.700 0.049 0.000 0.993 245 T CA -0.373 61.766 62.100 0.064 0.000 0.967 245 T CB 1.657 70.556 68.868 0.053 0.000 0.960 245 T HN 0.340 nan 8.240 nan 0.000 0.441 246 V N 5.340 125.279 119.914 0.042 0.000 2.305 246 V HA 0.259 4.379 4.120 -0.001 0.000 0.275 246 V C 1.110 177.225 176.094 0.034 0.000 1.020 246 V CA -0.394 61.930 62.300 0.039 0.000 0.811 246 V CB 0.919 32.767 31.823 0.042 0.000 1.031 246 V HN 0.867 nan 8.190 nan 0.000 0.439 247 L N 3.554 124.794 121.223 0.028 0.000 2.056 247 L HA 0.149 4.489 4.340 -0.001 0.000 0.207 247 L C 1.764 178.661 176.870 0.044 0.000 1.078 247 L CA 1.713 56.568 54.840 0.025 0.000 0.749 247 L CB -0.473 41.592 42.059 0.009 0.000 0.901 247 L HN 0.932 nan 8.230 nan 0.000 0.433 248 G N -0.774 108.063 108.800 0.061 0.000 2.569 248 G HA2 -0.380 3.580 3.960 -0.001 0.000 0.259 248 G HA3 -0.380 3.580 3.960 -0.001 0.000 0.259 248 G C 0.110 175.101 174.900 0.151 0.000 1.263 248 G CA 0.503 45.675 45.100 0.120 0.000 0.928 248 G HN 0.379 nan 8.290 nan 0.000 0.572 249 H N 0.119 119.188 119.070 -0.001 0.000 2.568 249 H HA 0.238 4.794 4.556 -0.001 0.000 0.275 249 H C 2.460 177.785 175.328 -0.005 0.000 1.028 249 H CA 0.927 56.974 56.048 -0.002 0.000 1.173 249 H CB -0.239 29.524 29.762 0.002 0.000 1.335 249 H HN 0.353 nan 8.280 nan 0.000 0.614 250 V N -0.139 119.818 119.914 0.071 0.000 2.427 250 V HA -0.276 3.844 4.120 -0.001 0.000 0.248 250 V C 2.102 178.188 176.094 -0.013 0.000 1.051 250 V CA 1.615 63.929 62.300 0.024 0.000 1.048 250 V CB -0.299 31.534 31.823 0.016 0.000 0.666 250 V HN 0.497 nan 8.190 nan 0.000 0.456 251 Q N -0.375 119.406 119.800 -0.032 0.000 2.152 251 Q HA -0.204 4.136 4.340 -0.001 0.000 0.206 251 Q C 2.449 178.403 176.000 -0.077 0.000 0.985 251 Q CA 1.407 57.174 55.803 -0.059 0.000 0.863 251 Q CB -0.217 28.484 28.738 -0.061 0.000 0.904 251 Q HN 0.531 nan 8.270 nan 0.000 0.422 252 R N -0.118 120.319 120.500 -0.104 0.000 2.189 252 R HA 0.023 4.363 4.340 -0.001 0.000 0.218 252 R C 0.990 177.260 176.300 -0.050 0.000 1.074 252 R CA 0.907 56.949 56.100 -0.097 0.000 0.991 252 R CB -0.077 30.138 30.300 -0.142 0.000 0.883 252 R HN 0.176 nan 8.270 nan 0.000 0.457 253 G N -0.977 107.804 108.800 -0.031 0.000 2.887 253 G HA2 0.569 4.528 3.960 -0.001 0.000 0.277 253 G HA3 0.569 4.528 3.960 -0.001 0.000 0.277 253 G C -0.564 174.318 174.900 -0.029 0.000 1.346 253 G CA -0.013 45.075 45.100 -0.021 0.000 1.058 253 G HN 0.346 nan 8.290 nan 0.000 0.535 254 G N -1.763 107.019 108.800 -0.030 0.000 2.484 254 G HA2 0.359 4.319 3.960 -0.001 0.000 0.685 254 G HA3 0.359 4.319 3.960 -0.001 0.000 0.685 254 G C -0.211 174.665 174.900 -0.040 0.000 1.294 254 G CA 0.113 45.192 45.100 -0.035 0.000 0.879 254 G HN 1.337 nan 8.290 nan 0.000 0.646 255 S N 1.771 117.448 115.700 -0.039 0.000 2.549 255 S HA 0.594 5.063 4.470 -0.001 0.000 0.279 255 S C -1.432 173.153 174.600 -0.024 0.000 1.321 255 S CA -0.513 57.667 58.200 -0.034 0.000 1.054 255 S CB 0.504 63.694 63.200 -0.017 0.000 0.899 255 S HN 0.635 nan 8.310 nan 0.000 0.497 256 P HA 0.131 nan 4.420 nan 0.000 0.271 256 P C 0.149 177.445 177.300 -0.007 0.000 1.216 256 P CA -0.313 62.780 63.100 -0.011 0.000 0.776 256 P CB 0.145 31.846 31.700 0.001 0.000 0.881 257 T N -0.595 113.946 114.554 -0.022 0.000 2.698 257 T HA 0.282 4.632 4.350 -0.001 0.000 0.295 257 T C 1.579 176.286 174.700 0.010 0.000 1.007 257 T CA 0.068 62.150 62.100 -0.030 0.000 0.980 257 T CB 0.042 68.865 68.868 -0.075 0.000 1.036 257 T HN 0.381 nan 8.240 nan 0.000 0.526 258 A N 0.123 122.950 122.820 0.013 0.000 1.902 258 A HA 0.077 4.397 4.320 -0.001 0.000 0.217 258 A C 2.049 179.759 177.584 0.210 0.000 1.181 258 A CA 1.078 53.165 52.037 0.085 0.000 0.623 258 A CB -1.103 17.945 19.000 0.080 0.000 0.818 258 A HN 0.735 nan 8.150 nan 0.000 0.443 259 F N 0.776 120.689 119.950 -0.061 0.000 2.134 259 F HA -0.125 4.401 4.527 -0.001 0.000 0.299 259 F C 2.115 177.877 175.800 -0.063 0.000 1.097 259 F CA 1.092 59.045 58.000 -0.078 0.000 1.264 259 F CB -0.888 38.034 39.000 -0.130 0.000 1.001 259 F HN 0.255 nan 8.300 nan 0.000 0.479 260 D N -0.166 120.305 120.400 0.120 0.000 2.178 260 D HA -0.111 4.528 4.640 -0.001 0.000 0.202 260 D C 2.307 178.633 176.300 0.044 0.000 0.974 260 D CA 0.851 54.888 54.000 0.062 0.000 0.841 260 D CB -0.125 40.696 40.800 0.034 0.000 0.953 260 D HN 0.326 nan 8.370 nan 0.000 0.478 261 R N 0.233 120.760 120.500 0.045 0.000 2.119 261 R HA 0.015 4.354 4.340 -0.001 0.000 0.222 261 R C 2.401 178.713 176.300 0.020 0.000 1.088 261 R CA 0.417 56.535 56.100 0.030 0.000 0.984 261 R CB -0.308 30.011 30.300 0.032 0.000 0.884 261 R HN 0.033 nan 8.270 nan 0.000 0.447 262 V N 1.771 121.698 119.914 0.022 0.000 2.307 262 V HA -0.212 3.908 4.120 -0.001 0.000 0.245 262 V C 2.215 178.296 176.094 -0.023 0.000 1.045 262 V CA 1.514 63.808 62.300 -0.010 0.000 1.024 262 V CB -0.443 31.358 31.823 -0.036 0.000 0.651 262 V HN 0.191 nan 8.190 nan 0.000 0.449 263 L N 0.706 121.918 121.223 -0.019 0.000 2.042 263 L HA -0.116 4.224 4.340 -0.001 0.000 0.210 263 L C 2.375 179.252 176.870 0.012 0.000 1.076 263 L CA 2.412 57.249 54.840 -0.004 0.000 0.749 263 L CB -0.753 41.316 42.059 0.017 0.000 0.893 263 L HN 0.233 nan 8.230 nan 0.000 0.432 264 A N -1.710 121.119 122.820 0.015 0.000 1.929 264 A HA -0.110 4.209 4.320 -0.001 0.000 0.216 264 A C 2.329 179.915 177.584 0.004 0.000 1.176 264 A CA 1.572 53.617 52.037 0.013 0.000 0.628 264 A CB -0.779 18.227 19.000 0.011 0.000 0.816 264 A HN 0.513 nan 8.150 nan 0.000 0.444 265 S N 0.121 115.820 115.700 -0.001 0.000 2.356 265 S HA -0.192 4.277 4.470 -0.001 0.000 0.223 265 S C 2.061 176.655 174.600 -0.010 0.000 1.032 265 S CA 1.560 59.755 58.200 -0.008 0.000 1.005 265 S CB -0.352 62.841 63.200 -0.013 0.000 0.867 265 S HN 0.622 nan 8.310 nan 0.000 0.449 266 R N 0.460 120.953 120.500 -0.012 0.000 2.070 266 R HA -0.019 4.321 4.340 -0.001 0.000 0.233 266 R C 2.079 178.377 176.300 -0.003 0.000 1.137 266 R CA 1.121 57.214 56.100 -0.012 0.000 0.945 266 R CB -0.559 29.731 30.300 -0.017 0.000 0.845 266 R HN 0.225 nan 8.270 nan 0.000 0.430 267 L N -0.112 121.115 121.223 0.007 0.000 2.093 267 L HA -0.025 4.314 4.340 -0.001 0.000 0.208 267 L C 2.351 179.228 176.870 0.011 0.000 1.085 267 L CA 1.888 56.737 54.840 0.015 0.000 0.755 267 L CB -1.158 40.919 42.059 0.032 0.000 0.904 267 L HN 0.318 nan 8.230 nan 0.000 0.435 268 G N -1.406 107.399 108.800 0.008 0.000 2.394 268 G HA2 -0.143 3.817 3.960 -0.001 0.000 0.215 268 G HA3 -0.143 3.817 3.960 -0.001 0.000 0.215 268 G C 1.679 176.582 174.900 0.005 0.000 1.165 268 G CA 0.681 45.784 45.100 0.005 0.000 0.784 268 G HN 0.468 nan 8.290 nan 0.000 0.535 269 A N 0.754 123.577 122.820 0.004 0.000 1.969 269 A HA 0.025 4.345 4.320 -0.001 0.000 0.218 269 A C 2.312 179.897 177.584 0.002 0.000 1.169 269 A CA 2.045 54.087 52.037 0.008 0.000 0.635 269 A CB -0.323 18.679 19.000 0.003 0.000 0.810 269 A HN 0.310 nan 8.150 nan 0.000 0.445 270 R N 0.422 120.920 120.500 -0.005 0.000 2.092 270 R HA 0.063 4.403 4.340 -0.001 0.000 0.231 270 R C 2.030 178.319 176.300 -0.018 0.000 1.119 270 R CA 1.853 57.945 56.100 -0.013 0.000 0.970 270 R CB -0.984 29.309 30.300 -0.013 0.000 0.864 270 R HN 0.342 nan 8.270 nan 0.000 0.440 271 A N -0.130 122.683 122.820 -0.011 0.000 1.933 271 A HA -0.053 4.266 4.320 -0.001 0.000 0.218 271 A C 2.284 179.861 177.584 -0.012 0.000 1.175 271 A CA 1.624 53.654 52.037 -0.012 0.000 0.628 271 A CB -0.579 18.419 19.000 -0.004 0.000 0.814 271 A HN 0.177 nan 8.150 nan 0.000 0.444 272 V N 0.204 120.113 119.914 -0.008 0.000 2.358 272 V HA -0.255 3.864 4.120 -0.001 0.000 0.246 272 V C 2.371 178.437 176.094 -0.047 0.000 1.047 272 V CA 2.184 64.478 62.300 -0.011 0.000 1.035 272 V CB -0.865 30.966 31.823 0.014 0.000 0.658 272 V HN 0.641 nan 8.190 nan 0.000 0.452 273 E N 0.221 120.385 120.200 -0.060 0.000 2.058 273 E HA -0.214 4.135 4.350 -0.001 0.000 0.194 273 E C 2.260 178.823 176.600 -0.062 0.000 0.997 273 E CA 1.377 57.726 56.400 -0.085 0.000 0.801 273 E CB -0.265 29.396 29.700 -0.065 0.000 0.746 273 E HN 0.494 nan 8.360 nan 0.000 0.450 274 L N 0.733 121.930 121.223 -0.044 0.000 2.012 274 L HA -0.226 4.113 4.340 -0.001 0.000 0.210 274 L C 2.558 179.408 176.870 -0.032 0.000 1.073 274 L CA 1.032 55.850 54.840 -0.037 0.000 0.748 274 L CB -0.453 41.585 42.059 -0.034 0.000 0.891 274 L HN 0.192 nan 8.230 nan 0.000 0.431 275 L N -0.600 120.608 121.223 -0.025 0.000 2.056 275 L HA -0.221 4.119 4.340 -0.001 0.000 0.207 275 L C 2.506 179.361 176.870 -0.025 0.000 1.078 275 L CA 1.088 55.919 54.840 -0.015 0.000 0.749 275 L CB -0.384 41.675 42.059 0.001 0.000 0.901 275 L HN 0.301 nan 8.230 nan 0.000 0.433 276 L N 0.067 121.265 121.223 -0.043 0.000 2.201 276 L HA -0.165 4.174 4.340 -0.001 0.000 0.212 276 L C 1.817 178.657 176.870 -0.050 0.000 1.105 276 L CA 1.092 55.899 54.840 -0.056 0.000 0.775 276 L CB -0.434 41.560 42.059 -0.108 0.000 0.913 276 L HN 0.457 nan 8.230 nan 0.000 0.440 277 E N -0.172 120.000 120.200 -0.048 0.000 2.349 277 E HA 0.214 4.564 4.350 -0.001 0.000 0.201 277 E C 1.166 177.748 176.600 -0.030 0.000 1.087 277 E CA 0.421 56.799 56.400 -0.038 0.000 1.128 277 E CB 0.205 29.881 29.700 -0.040 0.000 1.188 277 E HN 0.299 nan 8.360 nan 0.000 0.445 278 G N 1.548 110.331 108.800 -0.028 0.000 2.245 278 G HA2 -0.369 3.591 3.960 -0.001 0.000 0.264 278 G HA3 -0.369 3.591 3.960 -0.001 0.000 0.264 278 G C 0.132 175.019 174.900 -0.023 0.000 0.985 278 G CA 0.486 45.571 45.100 -0.025 0.000 0.625 278 G HN 0.359 nan 8.290 nan 0.000 0.536 279 K N 1.078 121.464 120.400 -0.023 0.000 2.349 279 K HA 0.525 4.845 4.320 -0.001 0.000 0.288 279 K C 0.597 177.187 176.600 -0.016 0.000 1.058 279 K CA 0.420 56.694 56.287 -0.021 0.000 0.953 279 K CB 1.263 33.747 32.500 -0.027 0.000 0.997 279 K HN 0.413 nan 8.250 nan 0.000 0.477 280 G N -0.212 108.583 108.800 -0.010 0.000 2.619 280 G HA2 0.532 4.491 3.960 -0.001 0.000 0.296 280 G HA3 0.532 4.491 3.960 -0.001 0.000 0.296 280 G C 0.276 175.176 174.900 0.001 0.000 1.334 280 G CA -0.399 44.702 45.100 0.002 0.000 0.934 280 G HN 0.638 nan 8.290 nan 0.000 0.476 281 G N -0.209 108.594 108.800 0.004 0.000 2.141 281 G HA2 -0.200 3.760 3.960 -0.001 0.000 0.242 281 G HA3 -0.200 3.760 3.960 -0.001 0.000 0.242 281 G C 0.437 175.322 174.900 -0.025 0.000 0.982 281 G CA 0.452 45.551 45.100 -0.001 0.000 0.662 281 G HN 0.774 nan 8.290 nan 0.000 0.527 282 R N -0.456 120.017 120.500 -0.044 0.000 2.873 282 R HA 0.806 5.145 4.340 -0.001 0.000 0.264 282 R C 0.128 176.354 176.300 -0.123 0.000 1.026 282 R CA -0.083 55.981 56.100 -0.059 0.000 1.002 282 R CB 1.112 31.385 30.300 -0.045 0.000 1.174 282 R HN 0.831 nan 8.270 nan 0.000 0.488 283 C N -1.098 118.134 119.300 -0.114 0.000 2.535 283 C HA 0.670 5.130 4.460 -0.001 0.000 0.319 283 C C 0.730 175.712 174.990 -0.015 0.000 1.171 283 C CA -1.041 57.871 59.018 -0.175 0.000 1.394 283 C CB 0.553 28.069 27.740 -0.372 0.000 1.990 283 C HN 0.719 nan 8.230 nan 0.000 0.466 284 V N 2.026 121.940 119.914 0.000 0.000 3.295 284 V HA 1.048 5.168 4.120 -0.001 0.000 0.308 284 V C 0.429 176.582 176.094 0.098 0.000 1.068 284 V CA 0.787 63.104 62.300 0.028 0.000 1.062 284 V CB 0.854 32.683 31.823 0.010 0.000 1.162 284 V HN 1.879 nan 8.190 nan 0.000 0.456 285 G N 0.077 108.928 108.800 0.086 0.000 2.495 285 G HA2 0.559 4.519 3.960 -0.001 0.000 0.294 285 G HA3 0.559 4.519 3.960 -0.001 0.000 0.294 285 G C -1.857 173.092 174.900 0.081 0.000 1.397 285 G CA -0.322 44.847 45.100 0.115 0.000 0.790 285 G HN 1.220 nan 8.290 nan 0.000 0.486 286 I N 0.336 120.958 120.570 0.088 0.000 2.468 286 I HA 0.568 4.738 4.170 -0.001 0.000 0.285 286 I C -1.107 175.053 176.117 0.071 0.000 1.039 286 I CA -0.584 60.766 61.300 0.084 0.000 1.074 286 I CB 1.590 39.659 38.000 0.114 0.000 1.228 286 I HN 0.526 nan 8.210 nan 0.000 0.436 287 Q N 5.959 125.798 119.800 0.064 0.000 2.285 287 Q HA 0.410 4.750 4.340 -0.001 0.000 0.269 287 Q C -0.609 175.420 176.000 0.049 0.000 1.030 287 Q CA -0.875 54.957 55.803 0.049 0.000 0.788 287 Q CB 1.956 30.736 28.738 0.070 0.000 1.266 287 Q HN 0.745 nan 8.270 nan 0.000 0.438 288 N N 2.217 120.945 118.700 0.045 0.000 2.714 288 N HA -0.250 4.489 4.740 -0.001 0.000 0.253 288 N C -0.633 174.913 175.510 0.061 0.000 1.024 288 N CA 0.259 53.340 53.050 0.052 0.000 0.726 288 N CB -0.758 37.752 38.487 0.039 0.000 0.908 288 N HN 0.832 nan 8.380 nan 0.000 0.542 289 N N -0.169 118.581 118.700 0.083 0.000 2.710 289 N HA -0.229 4.510 4.740 -0.001 0.000 0.249 289 N C -1.202 174.330 175.510 0.037 0.000 1.059 289 N CA 1.580 54.671 53.050 0.069 0.000 0.720 289 N CB -0.344 38.181 38.487 0.063 0.000 0.983 289 N HN 0.670 nan 8.380 nan 0.000 0.544 290 Q N -0.428 119.392 119.800 0.034 0.000 2.305 290 Q HA 0.453 4.793 4.340 -0.001 0.000 0.271 290 Q C -0.545 175.464 176.000 0.015 0.000 1.046 290 Q CA -0.692 55.121 55.803 0.017 0.000 0.798 290 Q CB 1.463 30.209 28.738 0.013 0.000 1.286 290 Q HN 0.205 nan 8.270 nan 0.000 0.435 291 L N 3.606 124.830 121.223 0.002 0.000 2.500 291 L HA 0.254 4.594 4.340 -0.001 0.000 0.272 291 L C 0.037 176.889 176.870 -0.029 0.000 1.149 291 L CA -0.199 54.638 54.840 -0.006 0.000 0.897 291 L CB -0.408 41.645 42.059 -0.011 0.000 1.178 291 L HN 0.398 nan 8.230 nan 0.000 0.473 292 V N 0.439 120.325 119.914 -0.046 0.000 3.126 292 V HA 0.865 4.985 4.120 -0.001 0.000 0.314 292 V C -1.096 174.884 176.094 -0.190 0.000 1.138 292 V CA -0.936 61.286 62.300 -0.131 0.000 1.034 292 V CB 2.367 34.102 31.823 -0.148 0.000 1.075 292 V HN 0.829 nan 8.190 nan 0.000 0.442 293 D N -1.028 119.169 120.400 -0.339 0.000 2.927 293 D HA 0.563 5.202 4.640 -0.001 0.000 0.219 293 D C -1.174 174.863 176.300 -0.438 0.000 1.248 293 D CA -0.547 53.290 54.000 -0.272 0.000 0.861 293 D CB 1.581 42.303 40.800 -0.130 0.000 1.677 293 D HN 0.751 nan 8.370 nan 0.000 0.511 294 H N 0.649 119.710 119.070 -0.015 0.000 2.747 294 H HA 0.350 4.906 4.556 -0.001 0.000 0.371 294 H C -0.999 174.314 175.328 -0.024 0.000 1.161 294 H CA -0.790 55.252 56.048 -0.011 0.000 1.167 294 H CB 1.950 31.716 29.762 0.005 0.000 1.732 294 H HN 0.687 nan 8.280 nan 0.000 0.544 295 D N 0.949 121.415 120.400 0.109 0.000 2.455 295 D HA 0.008 4.647 4.640 -0.001 0.000 0.241 295 D C 1.169 177.500 176.300 0.051 0.000 1.138 295 D CA -0.103 53.927 54.000 0.050 0.000 0.877 295 D CB 0.771 41.596 40.800 0.042 0.000 1.187 295 D HN 0.419 nan 8.370 nan 0.000 0.451 296 I N 3.277 123.853 120.570 0.010 0.000 2.127 296 I HA -0.288 3.882 4.170 -0.001 0.000 0.241 296 I C 2.381 178.527 176.117 0.050 0.000 1.075 296 I CA 1.470 62.775 61.300 0.009 0.000 1.334 296 I CB -0.415 37.566 38.000 -0.032 0.000 1.040 296 I HN 0.631 nan 8.210 nan 0.000 0.405 297 A N 0.296 123.139 122.820 0.039 0.000 1.908 297 A HA -0.301 4.019 4.320 -0.001 0.000 0.218 297 A C 2.272 179.874 177.584 0.031 0.000 1.181 297 A CA 2.244 54.303 52.037 0.036 0.000 0.627 297 A CB -0.710 18.304 19.000 0.024 0.000 0.818 297 A HN 0.537 nan 8.150 nan 0.000 0.445 298 E N -0.171 120.048 120.200 0.031 0.000 2.047 298 E HA -0.063 4.287 4.350 -0.001 0.000 0.191 298 E C 2.080 178.683 176.600 0.005 0.000 0.987 298 E CA 1.266 57.680 56.400 0.023 0.000 0.799 298 E CB -0.337 29.386 29.700 0.038 0.000 0.752 298 E HN 0.502 nan 8.360 nan 0.000 0.449 299 A N 0.999 123.826 122.820 0.011 0.000 1.877 299 A HA -0.150 4.170 4.320 -0.001 0.000 0.216 299 A C 2.216 179.803 177.584 0.005 0.000 1.186 299 A CA 1.393 53.409 52.037 -0.035 0.000 0.620 299 A CB -0.789 18.222 19.000 0.019 0.000 0.822 299 A HN 0.364 nan 8.150 nan 0.000 0.443 300 L N -0.748 120.508 121.223 0.054 0.000 2.362 300 L HA -0.018 4.321 4.340 -0.001 0.000 0.219 300 L C 1.764 178.645 176.870 0.017 0.000 1.134 300 L CA 0.194 55.065 54.840 0.051 0.000 0.807 300 L CB -0.908 41.199 42.059 0.080 0.000 0.927 300 L HN 0.467 nan 8.230 nan 0.000 0.447 304 K N -0.162 120.221 120.400 -0.027 0.000 2.118 304 K HA 0.442 4.762 4.320 -0.001 0.000 0.254 304 K C -0.567 176.028 176.600 -0.010 0.000 0.961 304 K CA -0.480 55.799 56.287 -0.013 0.000 0.876 304 K CB 0.804 33.292 32.500 -0.021 0.000 1.077 304 K HN 0.703 nan 8.250 nan 0.000 0.440 305 H N 0.626 119.663 119.070 -0.055 0.000 2.683 305 H HA 0.473 5.028 4.556 -0.001 0.000 0.339 305 H C 0.049 175.349 175.328 -0.046 0.000 1.081 305 H CA 0.987 56.998 56.048 -0.061 0.000 1.432 305 H CB 0.811 30.535 29.762 -0.063 0.000 1.462 305 H HN 0.782 nan 8.280 nan 0.000 0.557 306 T N 3.803 117.887 114.554 -0.783 0.000 2.906 306 T HA 0.517 4.866 4.350 -0.001 0.000 0.295 306 T C -0.230 174.135 174.700 -0.559 0.000 1.075 306 T CA -0.892 60.924 62.100 -0.472 0.000 1.005 306 T CB 1.228 69.956 68.868 -0.232 0.000 1.136 306 T HN 0.580 nan 8.240 nan 0.000 0.498 307 I N -1.435 118.990 120.570 -0.242 0.000 2.707 307 I HA 0.563 4.732 4.170 -0.001 0.000 0.309 307 I C -0.156 175.941 176.117 -0.035 0.000 1.001 307 I CA -0.920 60.332 61.300 -0.081 0.000 1.129 307 I CB 0.899 38.912 38.000 0.022 0.000 1.308 307 I HN 0.555 nan 8.210 nan 0.000 0.466 308 D N 3.665 124.087 120.400 0.036 0.000 2.346 308 D HA 0.006 4.645 4.640 -0.001 0.000 0.260 308 D C 0.530 176.860 176.300 0.050 0.000 1.252 308 D CA 0.112 54.131 54.000 0.032 0.000 0.895 308 D CB 1.096 41.925 40.800 0.049 0.000 1.097 308 D HN 0.562 nan 8.370 nan 0.000 0.489 309 Q N 3.227 123.052 119.800 0.041 0.000 2.369 309 Q HA -0.101 4.239 4.340 -0.001 0.000 0.206 309 Q C 1.670 177.728 176.000 0.096 0.000 0.963 309 Q CA 0.421 56.273 55.803 0.082 0.000 0.894 309 Q CB 0.181 28.951 28.738 0.053 0.000 0.965 309 Q HN 0.460 nan 8.270 nan 0.000 0.475 310 R N 0.735 121.266 120.500 0.052 0.000 2.073 310 R HA 0.043 4.382 4.340 -0.001 0.000 0.229 310 R C 2.056 178.366 176.300 0.017 0.000 1.120 310 R CA 0.982 57.099 56.100 0.029 0.000 0.967 310 R CB -0.222 30.084 30.300 0.010 0.000 0.862 310 R HN 0.303 nan 8.270 nan 0.000 0.436 311 M N -0.977 118.630 119.600 0.011 0.000 2.117 311 M HA -0.218 4.261 4.480 -0.001 0.000 0.262 311 M C 2.099 178.424 176.300 0.041 0.000 1.065 311 M CA 1.540 56.825 55.300 -0.025 0.000 1.114 311 M CB -0.631 31.916 32.600 -0.087 0.000 1.361 311 M HN 0.057 nan 8.290 nan 0.000 0.408 312 Y N 1.082 121.368 120.300 -0.024 0.000 2.145 312 Y HA -0.190 4.359 4.550 -0.001 0.000 0.286 312 Y C 2.503 178.401 175.900 -0.003 0.000 1.145 312 Y CA 1.662 59.761 58.100 -0.002 0.000 1.148 312 Y CB -0.517 37.954 38.460 0.018 0.000 0.981 312 Y HN 0.178 nan 8.280 nan 0.000 0.507 313 A N -0.288 122.539 122.820 0.012 0.000 1.933 313 A HA -0.172 4.148 4.320 -0.001 0.000 0.218 313 A C 2.171 179.700 177.584 -0.092 0.000 1.175 313 A CA 1.601 53.598 52.037 -0.066 0.000 0.628 313 A CB -1.204 17.799 19.000 0.004 0.000 0.814 313 A HN 0.514 nan 8.150 nan 0.000 0.444 314 L N 1.033 122.217 121.223 -0.065 0.000 2.042 314 L HA -0.185 4.155 4.340 -0.001 0.000 0.210 314 L C 2.751 179.566 176.870 -0.091 0.000 1.076 314 L CA 2.865 57.664 54.840 -0.068 0.000 0.749 314 L CB -0.853 41.169 42.059 -0.061 0.000 0.893 314 L HN 0.536 nan 8.230 nan 0.000 0.432 315 S N -0.539 115.089 115.700 -0.119 0.000 2.387 315 S HA -0.265 4.204 4.470 -0.001 0.000 0.230 315 S C 1.881 176.392 174.600 -0.148 0.000 1.035 315 S CA 1.538 59.660 58.200 -0.130 0.000 1.014 315 S CB -0.695 62.425 63.200 -0.133 0.000 0.836 315 S HN 0.658 nan 8.310 nan 0.000 0.466 316 K N 1.351 121.633 120.400 -0.197 0.000 2.155 316 K HA -0.017 4.302 4.320 -0.001 0.000 0.203 316 K C 2.172 178.722 176.600 -0.084 0.000 1.052 316 K CA 1.354 57.555 56.287 -0.143 0.000 0.948 316 K CB -0.256 32.145 32.500 -0.166 0.000 0.728 316 K HN 0.666 nan 8.250 nan 0.000 0.448 317 E N 1.501 121.658 120.200 -0.073 0.000 2.152 317 E HA -0.086 4.264 4.350 -0.001 0.000 0.192 317 E C 1.975 178.553 176.600 -0.038 0.000 0.983 317 E CA 0.703 57.075 56.400 -0.046 0.000 0.818 317 E CB -0.211 29.466 29.700 -0.038 0.000 0.758 317 E HN 0.214 nan 8.360 nan 0.000 0.467 318 L N 0.594 121.790 121.223 -0.043 0.000 2.313 318 L HA 0.006 4.345 4.340 -0.001 0.000 0.214 318 L C 1.878 178.732 176.870 -0.027 0.000 1.119 318 L CA 0.372 55.192 54.840 -0.034 0.000 0.809 318 L CB 0.067 42.102 42.059 -0.039 0.000 0.933 318 L HN -0.008 nan 8.230 nan 0.000 0.449 319 S N 0.191 115.874 115.700 -0.029 0.000 2.679 319 S HA 0.217 4.686 4.470 -0.001 0.000 0.233 319 S C 0.796 175.391 174.600 -0.008 0.000 0.951 319 S CA -0.365 57.824 58.200 -0.018 0.000 0.973 319 S CB -0.344 62.840 63.200 -0.027 0.000 0.778 319 S HN 0.246 nan 8.310 nan 0.000 0.477 320 I N 0.000 120.565 120.570 -0.008 0.000 2.984 320 I HA 0.000 4.170 4.170 -0.001 0.000 0.288 320 I CA 0.000 61.300 61.300 -0.000 0.000 1.566 320 I CB 0.000 37.998 38.000 -0.003 0.000 1.214 320 I HN 0.000 nan 8.210 nan 0.000 0.494