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_C 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 0.000 176.306 176.300 0.011 0.000 1.140 1 M CA 0.000 55.296 55.300 -0.007 0.000 0.988 1 M CB 0.000 32.592 32.600 -0.013 0.000 1.302 2 K N 0.197 120.604 120.400 0.012 0.000 2.399 2 K HA 0.530 4.851 4.320 0.001 0.000 0.196 2 K C 0.538 177.164 176.600 0.044 0.000 1.117 2 K CA 0.720 57.023 56.287 0.027 0.000 0.965 2 K CB 0.701 33.212 32.500 0.019 0.000 0.983 2 K HN 0.531 nan 8.250 nan 0.000 0.531 3 R N 0.296 120.815 120.500 0.033 0.000 2.533 3 R HA 0.600 4.941 4.340 0.001 0.000 0.288 3 R C -1.108 175.219 176.300 0.046 0.000 1.039 3 R CA -0.543 55.581 56.100 0.040 0.000 0.909 3 R CB 1.315 31.585 30.300 -0.050 0.000 1.195 3 R HN 0.521 nan 8.270 nan 0.000 0.438 4 I N -0.361 120.258 120.570 0.082 0.000 2.957 4 I HA 0.945 5.116 4.170 0.001 0.000 0.310 4 I C -0.263 175.915 176.117 0.101 0.000 1.063 4 I CA -1.007 60.342 61.300 0.082 0.000 1.033 4 I CB 2.583 40.624 38.000 0.070 0.000 1.230 4 I HN 0.569 nan 8.210 nan 0.000 0.447 5 G N 1.451 110.301 108.800 0.083 0.000 2.533 5 G HA2 0.665 4.625 3.960 0.001 0.000 0.304 5 G HA3 0.665 4.625 3.960 0.001 0.000 0.304 5 G C -1.782 173.126 174.900 0.014 0.000 1.263 5 G CA -0.871 44.266 45.100 0.062 0.000 0.964 5 G HN 0.746 nan 8.290 nan 0.000 0.479 6 V N 1.526 121.418 119.914 -0.037 0.000 2.888 6 V HA 0.869 4.990 4.120 0.001 0.000 0.309 6 V C -1.246 174.754 176.094 -0.156 0.000 1.114 6 V CA -0.780 61.472 62.300 -0.081 0.000 0.940 6 V CB 1.727 33.506 31.823 -0.074 0.000 1.021 6 V HN 1.002 nan 8.190 nan 0.000 0.426 7 L N 5.064 126.181 121.223 -0.178 0.000 2.465 7 L HA 0.947 5.288 4.340 0.001 0.000 0.257 7 L C -0.887 175.843 176.870 -0.233 0.000 0.988 7 L CA -0.168 54.519 54.840 -0.255 0.000 0.827 7 L CB 2.753 44.616 42.059 -0.326 0.000 1.397 7 L HN 0.842 nan 8.230 nan 0.000 0.410 8 T N -0.026 114.384 114.554 -0.241 0.000 2.841 8 T HA 0.715 5.066 4.350 0.001 0.000 0.283 8 T C -0.545 174.047 174.700 -0.181 0.000 1.000 8 T CA -0.615 61.379 62.100 -0.177 0.000 0.977 8 T CB 1.654 70.432 68.868 -0.150 0.000 0.979 8 T HN 0.711 nan 8.240 nan 0.000 0.446 9 S N 1.208 116.833 115.700 -0.126 0.000 2.579 9 S HA 0.873 5.344 4.470 0.001 0.000 0.272 9 S C 0.182 174.776 174.600 -0.009 0.000 1.141 9 S CA 0.555 58.704 58.200 -0.084 0.000 0.843 9 S CB 1.049 64.155 63.200 -0.157 0.000 1.122 9 S HN 2.348 nan 8.310 nan 0.000 0.468 10 G N 0.941 109.755 108.800 0.024 0.000 2.660 10 G HA2 0.239 4.200 3.960 0.001 0.000 0.247 10 G HA3 0.239 4.200 3.960 0.001 0.000 0.247 10 G C 0.273 175.187 174.900 0.024 0.000 1.328 10 G CA -0.186 44.933 45.100 0.031 0.000 0.884 10 G HN 1.599 nan 8.290 nan 0.000 0.531 11 G N 0.278 109.088 108.800 0.017 0.000 2.432 11 G HA2 0.511 4.472 3.960 0.001 0.000 0.239 11 G HA3 0.511 4.472 3.960 0.001 0.000 0.239 11 G C 0.318 175.216 174.900 -0.003 0.000 1.291 11 G CA 0.941 46.048 45.100 0.012 0.000 0.863 11 G HN 1.211 nan 8.290 nan 0.000 0.560 12 D N -0.482 119.919 120.400 0.001 0.000 2.358 12 D HA 0.494 5.134 4.640 0.001 0.000 0.244 12 D C 0.269 176.554 176.300 -0.025 0.000 1.163 12 D CA -0.324 53.669 54.000 -0.012 0.000 0.945 12 D CB 1.283 42.080 40.800 -0.005 0.000 1.152 12 D HN 0.545 nan 8.370 nan 0.000 0.451 13 S N -2.106 113.578 115.700 -0.027 0.000 2.556 13 S HA 0.590 5.061 4.470 0.001 0.000 0.271 13 S C -3.160 171.424 174.600 -0.027 0.000 1.135 13 S CA -1.493 56.691 58.200 -0.027 0.000 0.858 13 S CB 1.723 64.912 63.200 -0.018 0.000 1.114 13 S HN 0.311 nan 8.310 nan 0.000 0.468 14 P HA 0.392 nan 4.420 nan 0.000 0.267 14 P C 1.041 178.329 177.300 -0.019 0.000 1.209 14 P CA 1.097 64.179 63.100 -0.030 0.000 0.763 14 P CB 0.313 31.991 31.700 -0.035 0.000 0.816 15 G N 2.798 111.585 108.800 -0.021 0.000 2.284 15 G HA2 -0.263 3.698 3.960 0.001 0.000 0.201 15 G HA3 -0.263 3.698 3.960 0.001 0.000 0.201 15 G C 1.045 175.935 174.900 -0.017 0.000 0.998 15 G CA 0.210 45.304 45.100 -0.009 0.000 0.651 15 G HN 0.409 nan 8.290 nan 0.000 0.489 16 M N 0.598 120.180 119.600 -0.029 0.000 2.117 16 M HA -0.044 4.437 4.480 0.001 0.000 0.262 16 M C 2.375 178.640 176.300 -0.058 0.000 1.065 16 M CA 1.810 57.084 55.300 -0.043 0.000 1.114 16 M CB -0.417 32.149 32.600 -0.056 0.000 1.361 16 M HN 0.253 nan 8.290 nan 0.000 0.408 17 N N 0.725 119.387 118.700 -0.063 0.000 2.166 17 N HA -0.093 4.648 4.740 0.001 0.000 0.186 17 N C 1.700 177.186 175.510 -0.040 0.000 1.019 17 N CA 1.638 54.649 53.050 -0.065 0.000 0.856 17 N CB -0.371 38.074 38.487 -0.070 0.000 0.993 17 N HN 0.345 nan 8.380 nan 0.000 0.426 18 A N 1.047 123.854 122.820 -0.022 0.000 1.902 18 A HA -0.012 4.309 4.320 0.001 0.000 0.217 18 A C 2.397 179.972 177.584 -0.015 0.000 1.181 18 A CA 1.951 53.982 52.037 -0.009 0.000 0.623 18 A CB -0.831 18.170 19.000 0.002 0.000 0.818 18 A HN 0.316 nan 8.150 nan 0.000 0.443 19 A N 0.150 122.960 122.820 -0.018 0.000 1.883 19 A HA -0.124 4.197 4.320 0.001 0.000 0.217 19 A C 2.120 179.687 177.584 -0.028 0.000 1.186 19 A CA 1.618 53.645 52.037 -0.017 0.000 0.624 19 A CB -0.707 18.284 19.000 -0.014 0.000 0.822 19 A HN 0.517 nan 8.150 nan 0.000 0.444 20 I N -0.896 119.646 120.570 -0.047 0.000 2.163 20 I HA -0.303 3.868 4.170 0.001 0.000 0.243 20 I C 2.711 178.802 176.117 -0.043 0.000 1.085 20 I CA 1.890 63.154 61.300 -0.061 0.000 1.347 20 I CB -0.430 37.512 38.000 -0.096 0.000 1.044 20 I HN 0.402 nan 8.210 nan 0.000 0.408 21 R N 1.030 121.509 120.500 -0.035 0.000 2.094 21 R HA -0.241 4.099 4.340 0.001 0.000 0.239 21 R C 2.578 178.869 176.300 -0.016 0.000 1.137 21 R CA 2.374 58.461 56.100 -0.023 0.000 0.943 21 R CB -0.372 29.919 30.300 -0.015 0.000 0.850 21 R HN 0.421 nan 8.270 nan 0.000 0.433 22 S N -0.299 115.392 115.700 -0.015 0.000 2.402 22 S HA -0.074 4.397 4.470 0.001 0.000 0.229 22 S C 2.058 176.658 174.600 -0.001 0.000 1.021 22 S CA 1.315 59.508 58.200 -0.012 0.000 0.974 22 S CB -0.271 62.921 63.200 -0.014 0.000 0.800 22 S HN 0.220 nan 8.310 nan 0.000 0.484 23 V N 1.687 121.600 119.914 -0.001 0.000 2.233 23 V HA -0.161 3.960 4.120 0.001 0.000 0.247 23 V C 2.707 178.814 176.094 0.021 0.000 1.050 23 V CA 2.033 64.339 62.300 0.009 0.000 1.010 23 V CB -0.864 30.956 31.823 -0.004 0.000 0.637 23 V HN 0.503 nan 8.190 nan 0.000 0.444 24 V N -0.152 119.767 119.914 0.009 0.000 2.343 24 V HA -0.218 3.903 4.120 0.001 0.000 0.247 24 V C 2.659 178.773 176.094 0.033 0.000 1.051 24 V CA 1.868 64.179 62.300 0.017 0.000 1.036 24 V CB -0.820 31.000 31.823 -0.004 0.000 0.654 24 V HN 0.439 nan 8.190 nan 0.000 0.451 25 R N 0.216 120.730 120.500 0.023 0.000 2.073 25 R HA -0.107 4.234 4.340 0.001 0.000 0.229 25 R C 2.302 178.634 176.300 0.054 0.000 1.120 25 R CA 1.250 57.367 56.100 0.028 0.000 0.967 25 R CB -0.495 29.803 30.300 -0.002 0.000 0.862 25 R HN 0.373 nan 8.270 nan 0.000 0.436 26 K N 1.135 121.564 120.400 0.049 0.000 2.057 26 K HA -0.030 4.291 4.320 0.001 0.000 0.207 26 K C 1.894 178.623 176.600 0.216 0.000 1.049 26 K CA 1.624 57.972 56.287 0.101 0.000 0.931 26 K CB -0.348 32.206 32.500 0.089 0.000 0.714 26 K HN 0.118 nan 8.250 nan 0.000 0.440 27 A N 0.571 123.486 122.820 0.159 0.000 1.873 27 A HA -0.061 4.260 4.320 0.001 0.000 0.215 27 A C 2.250 179.928 177.584 0.157 0.000 1.186 27 A CA 1.573 53.712 52.037 0.170 0.000 0.616 27 A CB -0.655 18.413 19.000 0.112 0.000 0.823 27 A HN 0.330 nan 8.150 nan 0.000 0.442 28 I N -1.736 118.903 120.570 0.114 0.000 2.264 28 I HA -0.293 3.878 4.170 0.001 0.000 0.248 28 I C 2.433 178.596 176.117 0.076 0.000 1.111 28 I CA 1.737 63.087 61.300 0.084 0.000 1.382 28 I CB -0.404 37.633 38.000 0.061 0.000 1.060 28 I HN 0.555 nan 8.210 nan 0.000 0.418 29 Y N 1.353 121.617 120.300 -0.060 0.000 2.165 29 Y HA -0.298 4.253 4.550 0.001 0.000 0.286 29 Y C 2.480 178.244 175.900 -0.226 0.000 1.155 29 Y CA 1.840 59.839 58.100 -0.168 0.000 1.164 29 Y CB -0.271 38.035 38.460 -0.257 0.000 0.978 29 Y HN 0.240 nan 8.280 nan 0.000 0.513 30 H N -0.840 118.247 119.070 0.028 0.000 2.539 30 H HA 0.248 4.804 4.556 0.001 0.000 0.269 30 H C 1.657 176.967 175.328 -0.031 0.000 0.980 30 H CA 0.691 56.724 56.048 -0.026 0.000 1.152 30 H CB -0.021 29.783 29.762 0.071 0.000 1.407 30 H HN 0.503 nan 8.280 nan 0.000 0.564 31 G N 0.916 109.752 108.800 0.061 0.000 2.132 31 G HA2 -0.243 3.718 3.960 0.001 0.000 0.228 31 G HA3 -0.243 3.718 3.960 0.001 0.000 0.228 31 G C -0.086 174.852 174.900 0.063 0.000 1.000 31 G CA 0.251 45.374 45.100 0.039 0.000 0.693 31 G HN 0.211 nan 8.290 nan 0.000 0.515 32 V N 0.349 120.317 119.914 0.090 0.000 2.547 32 V HA 0.500 4.621 4.120 0.001 0.000 0.299 32 V C 0.506 176.659 176.094 0.098 0.000 1.040 32 V CA -0.849 61.505 62.300 0.089 0.000 0.913 32 V CB 1.802 33.681 31.823 0.094 0.000 0.992 32 V HN 0.396 nan 8.190 nan 0.000 0.449 33 E N 2.317 122.588 120.200 0.118 0.000 2.313 33 E HA 0.492 4.843 4.350 0.001 0.000 0.276 33 E C -1.155 175.566 176.600 0.202 0.000 1.031 33 E CA -0.395 56.104 56.400 0.165 0.000 0.857 33 E CB 1.842 31.695 29.700 0.255 0.000 1.040 33 E HN 0.438 nan 8.360 nan 0.000 0.408 34 V N 3.668 123.688 119.914 0.178 0.000 2.448 34 V HA 0.267 4.388 4.120 0.001 0.000 0.295 34 V C -1.141 175.060 176.094 0.178 0.000 1.025 34 V CA -0.833 61.565 62.300 0.163 0.000 0.859 34 V CB 0.606 32.472 31.823 0.070 0.000 0.988 34 V HN 0.563 nan 8.190 nan 0.000 0.431 35 Y N 2.075 122.372 120.300 -0.004 0.000 2.364 35 Y HA 0.708 5.259 4.550 0.001 0.000 0.340 35 Y C 0.783 176.645 175.900 -0.064 0.000 0.975 35 Y CA -0.542 57.547 58.100 -0.018 0.000 1.089 35 Y CB 2.155 40.606 38.460 -0.015 0.000 1.192 35 Y HN 0.743 nan 8.280 nan 0.000 0.454 36 G N 1.929 110.725 108.800 -0.007 0.000 2.400 36 G HA2 0.512 4.472 3.960 0.001 0.000 0.301 36 G HA3 0.512 4.472 3.960 0.001 0.000 0.301 36 G C -1.363 173.430 174.900 -0.178 0.000 1.154 36 G CA -0.525 44.470 45.100 -0.175 0.000 0.852 36 G HN 0.432 nan 8.290 nan 0.000 0.511 37 V N 2.498 122.242 119.914 -0.283 0.000 2.357 37 V HA 0.274 4.395 4.120 0.001 0.000 0.284 37 V C -0.851 175.052 176.094 -0.319 0.000 1.018 37 V CA -0.824 61.366 62.300 -0.183 0.000 0.841 37 V CB 0.488 32.228 31.823 -0.140 0.000 0.991 37 V HN 0.613 nan 8.190 nan 0.000 0.437 38 Y N 3.237 123.510 120.300 -0.045 0.000 2.301 38 Y HA 0.422 4.972 4.550 0.001 0.000 0.325 38 Y C 1.259 177.167 175.900 0.013 0.000 1.203 38 Y CA -0.152 57.917 58.100 -0.052 0.000 1.255 38 Y CB 0.394 38.873 38.460 0.030 0.000 1.232 38 Y HN 0.708 nan 8.280 nan 0.000 0.501 39 H N 0.985 120.163 119.070 0.180 0.000 2.756 39 H HA -0.192 4.365 4.556 0.002 0.000 0.315 39 H C 1.157 176.477 175.328 -0.014 0.000 1.210 39 H CA 0.601 56.711 56.048 0.104 0.000 1.150 39 H CB -1.280 28.546 29.762 0.106 0.000 1.463 39 H HN 1.069 nan 8.280 nan 0.000 0.427 40 G N -0.386 108.373 108.800 -0.068 0.000 2.627 40 G HA2 -0.422 3.539 3.960 0.001 0.000 0.312 40 G HA3 -0.422 3.539 3.960 0.001 0.000 0.312 40 G C 0.794 175.522 174.900 -0.287 0.000 1.299 40 G CA 1.017 45.972 45.100 -0.242 0.000 0.989 40 G HN 0.396 nan 8.290 nan 0.000 0.547 41 Y N 0.948 121.127 120.300 -0.202 0.000 2.373 41 Y HA 0.255 4.806 4.550 0.001 0.000 0.293 41 Y C 3.186 178.962 175.900 -0.206 0.000 1.129 41 Y CA 1.807 59.664 58.100 -0.405 0.000 1.226 41 Y CB -0.917 37.049 38.460 -0.824 0.000 1.000 41 Y HN 0.658 nan 8.280 nan 0.000 0.549 42 A N 0.321 123.178 122.820 0.061 0.000 1.883 42 A HA -0.157 4.164 4.320 0.001 0.000 0.217 42 A C 2.576 180.207 177.584 0.078 0.000 1.186 42 A CA 1.979 54.062 52.037 0.077 0.000 0.624 42 A CB -1.412 17.632 19.000 0.074 0.000 0.822 42 A HN 0.454 nan 8.150 nan 0.000 0.444 43 G N -0.885 107.979 108.800 0.106 0.000 2.511 43 G HA2 0.058 4.018 3.960 0.001 0.000 0.217 43 G HA3 0.058 4.018 3.960 0.001 0.000 0.217 43 G C 1.394 176.339 174.900 0.076 0.000 1.133 43 G CA 0.929 46.105 45.100 0.127 0.000 0.792 43 G HN 0.461 nan 8.290 nan 0.000 0.539 44 L N 0.718 121.953 121.223 0.019 0.000 1.994 44 L HA 0.110 4.451 4.340 0.001 0.000 0.208 44 L C 2.587 179.496 176.870 0.064 0.000 1.071 44 L CA 1.425 56.272 54.840 0.011 0.000 0.745 44 L CB -0.527 41.508 42.059 -0.042 0.000 0.892 44 L HN 0.211 nan 8.230 nan 0.000 0.431 45 I N -0.126 120.498 120.570 0.089 0.000 2.127 45 I HA -0.339 3.832 4.170 0.001 0.000 0.241 45 I C 2.579 178.751 176.117 0.092 0.000 1.075 45 I CA 1.521 62.892 61.300 0.118 0.000 1.334 45 I CB -0.576 37.515 38.000 0.151 0.000 1.040 45 I HN 0.393 nan 8.210 nan 0.000 0.405 46 A N -0.206 122.664 122.820 0.082 0.000 2.024 46 A HA -0.061 4.260 4.320 0.001 0.000 0.220 46 A C 2.008 179.646 177.584 0.091 0.000 1.164 46 A CA 1.742 53.824 52.037 0.075 0.000 0.643 46 A CB -0.843 18.194 19.000 0.062 0.000 0.806 46 A HN 0.709 nan 8.150 nan 0.000 0.451 47 G N -1.627 107.238 108.800 0.109 0.000 2.184 47 G HA2 -0.224 3.736 3.960 0.001 0.000 0.206 47 G HA3 -0.224 3.736 3.960 0.001 0.000 0.206 47 G C 0.185 175.165 174.900 0.133 0.000 0.995 47 G CA 0.229 45.421 45.100 0.153 0.000 0.651 47 G HN 0.510 nan 8.290 nan 0.000 0.511 48 N N 0.701 119.469 118.700 0.114 0.000 2.991 48 N HA 0.388 5.129 4.740 0.001 0.000 0.324 48 N C -0.318 175.291 175.510 0.166 0.000 1.208 48 N CA 0.380 53.513 53.050 0.139 0.000 1.190 48 N CB -0.183 38.425 38.487 0.203 0.000 1.443 48 N HN 0.459 nan 8.380 nan 0.000 0.542 49 I N 0.885 121.484 120.570 0.048 0.000 2.436 49 I HA 0.457 4.627 4.170 0.001 0.000 0.289 49 I C -0.052 176.085 176.117 0.033 0.000 1.010 49 I CA -0.398 60.884 61.300 -0.029 0.000 1.098 49 I CB 1.751 39.503 38.000 -0.412 0.000 1.266 49 I HN 0.063 nan 8.210 nan 0.000 0.434 50 K N 5.077 125.558 120.400 0.135 0.000 2.501 50 K HA 0.583 4.903 4.320 0.001 0.000 0.252 50 K C -0.669 175.849 176.600 -0.137 0.000 0.934 50 K CA -1.019 55.296 56.287 0.047 0.000 0.797 50 K CB 1.623 34.179 32.500 0.094 0.000 1.270 50 K HN 0.599 nan 8.250 nan 0.000 0.431 51 K N 1.642 121.757 120.400 -0.474 0.000 2.485 51 K HA 0.283 4.604 4.320 0.001 0.000 0.277 51 K C -0.649 175.768 176.600 -0.305 0.000 0.990 51 K CA 0.084 55.905 56.287 -0.777 0.000 0.994 51 K CB 0.014 32.062 32.500 -0.753 0.000 0.906 51 K HN 0.570 nan 8.250 nan 0.000 0.488 52 L N 4.448 125.536 121.223 -0.225 0.000 2.313 52 L HA 0.346 4.686 4.340 0.001 0.000 0.283 52 L C 0.166 176.990 176.870 -0.077 0.000 1.013 52 L CA -0.809 53.971 54.840 -0.100 0.000 0.816 52 L CB 1.659 43.679 42.059 -0.065 0.000 1.236 52 L HN 0.746 nan 8.230 nan 0.000 0.419 53 E N 1.496 121.664 120.200 -0.053 0.000 2.267 53 E HA 0.162 4.513 4.350 0.001 0.000 0.258 53 E C 1.078 177.668 176.600 -0.016 0.000 1.074 53 E CA -0.411 55.969 56.400 -0.032 0.000 0.915 53 E CB 1.855 31.538 29.700 -0.028 0.000 1.186 53 E HN 0.446 nan 8.360 nan 0.000 0.439 54 V N -0.911 118.999 119.914 -0.005 0.000 2.282 54 V HA -0.181 3.939 4.120 0.001 0.000 0.249 54 V C 1.808 177.900 176.094 -0.003 0.000 1.057 54 V CA 2.277 64.578 62.300 0.001 0.000 1.032 54 V CB -1.355 30.472 31.823 0.007 0.000 0.645 54 V HN 0.796 nan 8.190 nan 0.000 0.447 55 G N -0.564 108.234 108.800 -0.004 0.000 2.650 55 G HA2 -0.103 3.858 3.960 0.001 0.000 0.214 55 G HA3 -0.103 3.858 3.960 0.001 0.000 0.214 55 G C 1.053 175.950 174.900 -0.005 0.000 1.136 55 G CA 0.617 45.715 45.100 -0.004 0.000 0.789 55 G HN 0.525 nan 8.290 nan 0.000 0.536 56 D N 0.440 120.835 120.400 -0.009 0.000 2.218 56 D HA -0.105 4.536 4.640 0.001 0.000 0.204 56 D C 2.646 178.938 176.300 -0.013 0.000 0.976 56 D CA 1.293 55.287 54.000 -0.010 0.000 0.853 56 D CB 0.116 40.907 40.800 -0.015 0.000 0.939 56 D HN 0.412 nan 8.370 nan 0.000 0.481 57 V N -2.502 117.403 119.914 -0.015 0.000 3.542 57 V HA 0.427 4.548 4.120 0.001 0.000 0.296 57 V C 1.025 177.118 176.094 -0.003 0.000 1.364 57 V CA -0.155 62.135 62.300 -0.017 0.000 1.118 57 V CB 0.044 31.854 31.823 -0.022 0.000 0.972 57 V HN -0.058 nan 8.190 nan 0.000 0.430 58 G N 0.057 108.858 108.800 0.002 0.000 2.406 58 G HA2 0.386 4.346 3.960 0.001 0.000 0.251 58 G HA3 0.386 4.346 3.960 0.001 0.000 0.251 58 G C 0.107 175.025 174.900 0.030 0.000 1.271 58 G CA 0.343 45.449 45.100 0.010 0.000 0.859 58 G HN 0.412 nan 8.290 nan 0.000 0.540 59 D N -0.389 120.041 120.400 0.050 0.000 2.772 59 D HA -0.209 4.432 4.640 0.001 0.000 0.233 59 D C 1.270 177.680 176.300 0.182 0.000 1.143 59 D CA 1.466 55.542 54.000 0.128 0.000 0.700 59 D CB -0.906 39.964 40.800 0.116 0.000 1.076 59 D HN 0.750 nan 8.370 nan 0.000 0.430 60 I N -3.798 116.848 120.570 0.127 0.000 4.403 60 I HA 0.258 4.429 4.170 0.001 0.000 0.331 60 I C 1.922 178.083 176.117 0.074 0.000 1.327 60 I CA -0.509 60.819 61.300 0.047 0.000 1.175 60 I CB 0.098 38.089 38.000 -0.015 0.000 1.165 60 I HN -0.004 nan 8.210 nan 0.000 0.413 61 I N 2.761 123.421 120.570 0.150 0.000 2.361 61 I HA -0.298 3.873 4.170 0.001 0.000 0.251 61 I C 2.347 178.547 176.117 0.139 0.000 1.133 61 I CA 2.089 63.453 61.300 0.107 0.000 1.413 61 I CB -0.068 37.972 38.000 0.066 0.000 1.073 61 I HN 0.572 nan 8.210 nan 0.000 0.424 62 H N -0.703 118.354 119.070 -0.023 0.000 2.551 62 H HA 0.289 4.846 4.556 0.002 0.000 0.271 62 H C 0.263 175.577 175.328 -0.023 0.000 0.984 62 H CA -0.701 55.334 56.048 -0.022 0.000 1.164 62 H CB 0.002 29.753 29.762 -0.020 0.000 1.437 62 H HN 0.110 nan 8.280 nan 0.000 0.550 63 R N 1.292 121.632 120.500 -0.267 0.000 2.540 63 R HA 0.415 4.756 4.340 0.001 0.000 0.287 63 R C 0.303 176.531 176.300 -0.120 0.000 0.980 63 R CA -0.392 55.559 56.100 -0.247 0.000 0.966 63 R CB 1.387 31.539 30.300 -0.246 0.000 1.106 63 R HN 0.283 nan 8.270 nan 0.000 0.480 64 G N -0.339 108.401 108.800 -0.098 0.000 2.621 64 G HA2 0.445 4.406 3.960 0.001 0.000 0.271 64 G HA3 0.445 4.406 3.960 0.001 0.000 0.271 64 G C 0.293 175.155 174.900 -0.062 0.000 1.236 64 G CA 0.115 45.175 45.100 -0.065 0.000 0.958 64 G HN 0.773 nan 8.290 nan 0.000 0.512 65 G N -1.652 107.121 108.800 -0.045 0.000 2.598 65 G HA2 0.235 4.196 3.960 0.001 0.000 0.244 65 G HA3 0.235 4.196 3.960 0.001 0.000 0.244 65 G C 0.169 175.025 174.900 -0.074 0.000 1.302 65 G CA 0.823 45.899 45.100 -0.041 0.000 0.903 65 G HN 1.978 nan 8.290 nan 0.000 0.575 66 T N -1.063 113.426 114.554 -0.108 0.000 3.032 66 T HA 0.551 4.902 4.350 0.001 0.000 0.312 66 T C 1.353 175.865 174.700 -0.313 0.000 1.078 66 T CA 0.358 62.354 62.100 -0.174 0.000 1.028 66 T CB 0.937 69.709 68.868 -0.160 0.000 1.091 66 T HN 1.686 nan 8.240 nan 0.000 0.457 67 I N 2.978 123.343 120.570 -0.341 0.000 3.291 67 I HA 0.288 4.459 4.170 0.001 0.000 0.279 67 I C 1.196 176.933 176.117 -0.633 0.000 1.294 67 I CA 0.721 61.744 61.300 -0.461 0.000 1.428 67 I CB -0.125 37.731 38.000 -0.239 0.000 1.070 67 I HN 0.502 nan 8.210 nan 0.000 0.478 68 L N -0.242 120.623 121.223 -0.597 0.000 2.585 68 L HA 0.256 4.597 4.340 0.001 0.000 0.226 68 L C -0.098 176.491 176.870 -0.468 0.000 1.113 68 L CA -0.267 54.175 54.840 -0.664 0.000 0.876 68 L CB -0.268 41.434 42.059 -0.594 0.000 1.072 68 L HN 0.173 nan 8.230 nan 0.000 0.468 69 Y N -1.111 119.058 120.300 -0.218 0.000 2.500 69 Y HA -0.307 4.244 4.550 0.002 0.000 0.064 69 Y C 0.390 176.182 175.900 -0.180 0.000 1.696 69 Y CA 0.562 58.526 58.100 -0.226 0.000 1.423 69 Y CB -1.027 37.154 38.460 -0.464 0.000 2.068 69 Y HN 0.042 nan 8.280 nan 0.000 0.253 70 T N 0.003 114.626 114.554 0.115 0.000 2.903 70 T HA 0.924 5.274 4.350 0.001 0.000 0.299 70 T C -1.064 173.728 174.700 0.153 0.000 1.093 70 T CA 0.161 62.303 62.100 0.069 0.000 1.002 70 T CB 1.394 70.283 68.868 0.036 0.000 1.127 70 T HN 1.444 nan 8.240 nan 0.000 0.488 71 A N 1.461 124.350 122.820 0.115 0.000 2.588 71 A HA 0.961 5.282 4.320 0.001 0.000 0.290 71 A C -0.545 177.096 177.584 0.094 0.000 1.136 71 A CA -0.599 51.515 52.037 0.128 0.000 0.681 71 A CB 0.975 20.073 19.000 0.163 0.000 1.282 71 A HN 1.294 nan 8.150 nan 0.000 0.421 72 R N -0.868 119.683 120.500 0.086 0.000 2.338 72 R HA 0.651 4.992 4.340 0.001 0.000 0.317 72 R C -0.528 175.825 176.300 0.089 0.000 0.968 72 R CA 0.053 56.205 56.100 0.086 0.000 0.849 72 R CB 0.528 30.871 30.300 0.071 0.000 1.128 72 R HN 1.721 nan 8.270 nan 0.000 0.448 73 C N 6.345 125.714 119.300 0.114 0.000 2.534 73 C HA 0.579 5.040 4.460 0.001 0.000 0.309 73 C C -1.297 173.775 174.990 0.135 0.000 1.072 73 C CA -1.443 57.650 59.018 0.125 0.000 1.441 73 C CB 1.593 29.421 27.740 0.148 0.000 1.906 73 C HN 0.907 nan 8.230 nan 0.000 0.429 74 P HA -0.088 nan 4.420 nan 0.000 0.217 74 P C 1.333 178.683 177.300 0.084 0.000 1.154 74 P CA 1.422 64.571 63.100 0.081 0.000 0.841 74 P CB 0.167 31.901 31.700 0.057 0.000 0.788 75 E N -0.636 119.619 120.200 0.092 0.000 2.169 75 E HA -0.226 4.125 4.350 0.001 0.000 0.202 75 E C 1.782 178.440 176.600 0.096 0.000 1.016 75 E CA 1.091 57.544 56.400 0.089 0.000 0.817 75 E CB -0.786 28.981 29.700 0.112 0.000 0.736 75 E HN 0.274 nan 8.360 nan 0.000 0.462 76 F N 1.223 121.149 119.950 -0.040 0.000 2.546 76 F HA -0.114 4.413 4.527 0.001 0.000 0.298 76 F C 2.523 178.249 175.800 -0.123 0.000 1.120 76 F CA 1.503 59.439 58.000 -0.107 0.000 1.456 76 F CB -0.214 38.679 39.000 -0.178 0.000 1.088 76 F HN -0.051 nan 8.300 nan 0.000 0.572 77 K N -0.157 120.220 120.400 -0.039 0.000 2.167 77 K HA 0.018 4.339 4.320 0.001 0.000 0.203 77 K C 1.245 177.784 176.600 -0.102 0.000 1.052 77 K CA 1.182 57.430 56.287 -0.065 0.000 0.956 77 K CB -1.541 30.957 32.500 -0.003 0.000 0.735 77 K HN 0.383 nan 8.250 nan 0.000 0.451 78 T N -1.711 112.787 114.554 -0.095 0.000 2.868 78 T HA 0.261 4.612 4.350 0.001 0.000 0.292 78 T C 0.981 175.601 174.700 -0.133 0.000 1.028 78 T CA 0.246 62.295 62.100 -0.084 0.000 1.059 78 T CB 1.612 70.452 68.868 -0.046 0.000 0.991 78 T HN 0.366 nan 8.240 nan 0.000 0.531 79 E N 0.155 120.306 120.200 -0.082 0.000 2.150 79 E HA -0.121 4.230 4.350 0.001 0.000 0.193 79 E C 1.996 178.560 176.600 -0.061 0.000 0.985 79 E CA 1.213 57.578 56.400 -0.057 0.000 0.814 79 E CB -0.156 29.539 29.700 -0.009 0.000 0.752 79 E HN 0.823 nan 8.360 nan 0.000 0.466 80 E N -0.544 119.626 120.200 -0.050 0.000 2.077 80 E HA -0.161 4.190 4.350 0.001 0.000 0.193 80 E C 1.956 178.529 176.600 -0.045 0.000 0.989 80 E CA 1.230 57.611 56.400 -0.032 0.000 0.800 80 E CB -0.319 29.371 29.700 -0.016 0.000 0.746 80 E HN 0.401 nan 8.360 nan 0.000 0.452 81 G N 0.456 109.209 108.800 -0.077 0.000 2.404 81 G HA2 -0.299 3.662 3.960 0.001 0.000 0.215 81 G HA3 -0.299 3.662 3.960 0.001 0.000 0.215 81 G C 1.507 176.300 174.900 -0.178 0.000 1.174 81 G CA 0.806 45.872 45.100 -0.056 0.000 0.780 81 G HN 0.237 nan 8.290 nan 0.000 0.537 82 Q N 0.287 119.791 119.800 -0.494 0.000 2.061 82 Q HA -0.049 4.292 4.340 0.001 0.000 0.204 82 Q C 3.018 178.863 176.000 -0.258 0.000 0.984 82 Q CA 2.873 58.296 55.803 -0.634 0.000 0.846 82 Q CB -0.329 28.006 28.738 -0.672 0.000 0.902 82 Q HN 0.519 nan 8.270 nan 0.000 0.421 83 K N 1.100 121.428 120.400 -0.120 0.000 2.097 83 K HA -0.184 4.137 4.320 0.001 0.000 0.206 83 K C 1.774 178.375 176.600 0.001 0.000 1.049 83 K CA 1.801 58.077 56.287 -0.019 0.000 0.933 83 K CB -0.560 31.951 32.500 0.019 0.000 0.717 83 K HN 0.297 nan 8.250 nan 0.000 0.442 84 K N -0.481 119.927 120.400 0.013 0.000 2.103 84 K HA 0.022 4.343 4.320 0.001 0.000 0.204 84 K C 2.605 179.246 176.600 0.068 0.000 1.052 84 K CA 0.860 57.174 56.287 0.045 0.000 0.945 84 K CB -0.282 32.252 32.500 0.056 0.000 0.722 84 K HN 0.390 nan 8.250 nan 0.000 0.443 85 G N 2.117 110.989 108.800 0.119 0.000 2.491 85 G HA2 -0.264 3.696 3.960 0.001 0.000 0.218 85 G HA3 -0.264 3.696 3.960 0.001 0.000 0.218 85 G C 1.521 176.413 174.900 -0.012 0.000 1.180 85 G CA 1.101 46.299 45.100 0.164 0.000 0.774 85 G HN 0.170 nan 8.290 nan 0.000 0.562 86 I N 0.363 120.880 120.570 -0.089 0.000 2.493 86 I HA -0.063 4.107 4.170 0.001 0.000 0.254 86 I C 2.531 178.615 176.117 -0.055 0.000 1.160 86 I CA 0.967 62.155 61.300 -0.187 0.000 1.445 86 I CB -0.228 37.715 38.000 -0.095 0.000 1.086 86 I HN 0.273 nan 8.210 nan 0.000 0.433 87 E N 0.882 121.085 120.200 0.005 0.000 2.021 87 E HA -0.282 4.069 4.350 0.001 0.000 0.200 87 E C 2.232 178.854 176.600 0.036 0.000 1.015 87 E CA 1.543 57.962 56.400 0.030 0.000 0.824 87 E CB 0.049 29.769 29.700 0.034 0.000 0.762 87 E HN 0.440 nan 8.360 nan 0.000 0.454 88 Q N 0.021 119.853 119.800 0.054 0.000 2.170 88 Q HA -0.168 4.173 4.340 0.001 0.000 0.203 88 Q C 2.462 178.561 176.000 0.166 0.000 0.976 88 Q CA 0.977 56.855 55.803 0.125 0.000 0.858 88 Q CB -0.256 28.573 28.738 0.152 0.000 0.907 88 Q HN 0.413 nan 8.270 nan 0.000 0.433 89 L N 0.810 122.050 121.223 0.028 0.000 2.005 89 L HA -0.204 4.137 4.340 0.001 0.000 0.207 89 L C 2.976 179.926 176.870 0.134 0.000 1.072 89 L CA 2.032 56.879 54.840 0.012 0.000 0.744 89 L CB -0.958 40.908 42.059 -0.322 0.000 0.895 89 L HN 0.194 nan 8.230 nan 0.000 0.433 90 K N 0.822 121.311 120.400 0.148 0.000 2.063 90 K HA -0.200 4.121 4.320 0.001 0.000 0.208 90 K C 2.382 179.022 176.600 0.066 0.000 1.048 90 K CA 2.171 58.554 56.287 0.159 0.000 0.928 90 K CB -1.427 31.175 32.500 0.170 0.000 0.713 90 K HN 0.420 nan 8.250 nan 0.000 0.442 91 K N 0.546 120.954 120.400 0.014 0.000 2.147 91 K HA -0.143 4.177 4.320 0.001 0.000 0.205 91 K C 2.141 178.629 176.600 -0.187 0.000 1.049 91 K CA 1.872 58.104 56.287 -0.092 0.000 0.936 91 K CB -0.756 31.651 32.500 -0.153 0.000 0.722 91 K HN 0.878 nan 8.250 nan 0.000 0.446 92 H N -1.880 117.181 119.070 -0.014 0.000 2.548 92 H HA 0.308 4.864 4.556 0.001 0.000 0.265 92 H C 1.553 176.777 175.328 -0.173 0.000 0.969 92 H CA 0.739 56.742 56.048 -0.075 0.000 1.155 92 H CB 0.773 30.485 29.762 -0.084 0.000 1.394 92 H HN 0.658 nan 8.280 nan 0.000 0.570 93 G N 0.647 109.442 108.800 -0.008 0.000 2.141 93 G HA2 -0.265 3.696 3.960 0.001 0.000 0.242 93 G HA3 -0.265 3.696 3.960 0.001 0.000 0.242 93 G C 0.061 174.940 174.900 -0.036 0.000 0.982 93 G CA -0.029 45.051 45.100 -0.034 0.000 0.662 93 G HN 0.279 nan 8.290 nan 0.000 0.527 94 I N 1.003 121.581 120.570 0.013 0.000 2.396 94 I HA 0.252 4.423 4.170 0.001 0.000 0.289 94 I C 1.311 177.556 176.117 0.213 0.000 1.056 94 I CA -0.158 61.176 61.300 0.056 0.000 1.365 94 I CB 0.981 39.010 38.000 0.050 0.000 1.407 94 I HN 0.232 nan 8.210 nan 0.000 0.509 95 E N 4.404 124.665 120.200 0.101 0.000 2.472 95 E HA 0.257 4.608 4.350 0.001 0.000 0.196 95 E C 0.700 177.280 176.600 -0.033 0.000 1.033 95 E CA -0.256 56.131 56.400 -0.021 0.000 0.886 95 E CB 0.677 30.335 29.700 -0.070 0.000 0.944 95 E HN 0.807 nan 8.360 nan 0.000 0.492 96 G N 0.992 109.881 108.800 0.149 0.000 2.646 96 G HA2 0.538 4.498 3.960 0.001 0.000 0.291 96 G HA3 0.538 4.498 3.960 0.001 0.000 0.291 96 G C -2.194 172.820 174.900 0.189 0.000 1.445 96 G CA -0.711 44.480 45.100 0.151 0.000 0.814 96 G HN 0.003 nan 8.290 nan 0.000 0.495 97 L N 0.679 122.001 121.223 0.165 0.000 2.464 97 L HA 0.730 5.071 4.340 0.001 0.000 0.266 97 L C -0.918 175.987 176.870 0.059 0.000 0.965 97 L CA -0.658 54.245 54.840 0.106 0.000 0.833 97 L CB 2.342 44.474 42.059 0.121 0.000 1.296 97 L HN 0.439 nan 8.230 nan 0.000 0.405 98 V N 5.369 125.297 119.914 0.023 0.000 2.407 98 V HA 0.518 4.639 4.120 0.001 0.000 0.278 98 V C -0.272 175.808 176.094 -0.023 0.000 1.037 98 V CA -0.584 61.717 62.300 0.003 0.000 0.900 98 V CB 1.482 33.303 31.823 -0.003 0.000 0.983 98 V HN 0.519 nan 8.190 nan 0.000 0.459 99 V N 6.809 126.715 119.914 -0.013 0.000 2.409 99 V HA 0.509 4.630 4.120 0.001 0.000 0.291 99 V C -0.284 175.824 176.094 0.022 0.000 1.020 99 V CA -0.323 61.964 62.300 -0.022 0.000 0.848 99 V CB 1.753 33.599 31.823 0.039 0.000 0.990 99 V HN 0.711 nan 8.190 nan 0.000 0.430 100 I N 5.049 125.614 120.570 -0.007 0.000 2.382 100 I HA 0.856 5.027 4.170 0.001 0.000 0.286 100 I C 0.627 176.759 176.117 0.026 0.000 1.002 100 I CA 0.058 61.372 61.300 0.024 0.000 1.135 100 I CB 1.542 39.530 38.000 -0.021 0.000 1.288 100 I HN 0.800 nan 8.210 nan 0.000 0.448 101 G N 3.664 112.511 108.800 0.078 0.000 2.344 101 G HA2 0.427 4.388 3.960 0.001 0.000 0.282 101 G HA3 0.427 4.388 3.960 0.001 0.000 0.282 101 G C -0.681 174.211 174.900 -0.013 0.000 1.281 101 G CA -0.124 44.996 45.100 0.033 0.000 0.877 101 G HN 0.737 nan 8.290 nan 0.000 0.494 102 G N -1.217 107.551 108.800 -0.054 0.000 2.630 102 G HA2 0.447 4.407 3.960 0.001 0.000 0.223 102 G HA3 0.447 4.407 3.960 0.001 0.000 0.223 102 G C 0.632 175.359 174.900 -0.288 0.000 1.434 102 G CA 0.913 45.906 45.100 -0.179 0.000 1.057 102 G HN 0.469 nan 8.290 nan 0.000 0.570 103 D N 0.056 120.305 120.400 -0.252 0.000 2.177 103 D HA -0.189 4.452 4.640 0.001 0.000 0.189 103 D C 2.532 178.835 176.300 0.005 0.000 1.002 103 D CA 1.989 55.891 54.000 -0.162 0.000 0.845 103 D CB -0.811 39.940 40.800 -0.081 0.000 0.960 103 D HN 0.407 nan 8.370 nan 0.000 0.447 104 G N 0.559 109.384 108.800 0.042 0.000 2.476 104 G HA2 -0.330 3.631 3.960 0.001 0.000 0.218 104 G HA3 -0.330 3.631 3.960 0.001 0.000 0.218 104 G C 1.686 176.704 174.900 0.197 0.000 1.164 104 G CA 1.918 47.081 45.100 0.106 0.000 0.768 104 G HN 0.423 nan 8.290 nan 0.000 0.560 105 S N -0.612 115.237 115.700 0.249 0.000 2.399 105 S HA -0.139 4.331 4.470 0.001 0.000 0.231 105 S C 2.200 177.075 174.600 0.458 0.000 1.022 105 S CA 1.434 59.877 58.200 0.405 0.000 0.983 105 S CB -0.500 62.858 63.200 0.263 0.000 0.803 105 S HN 0.373 nan 8.310 nan 0.000 0.480 106 Y N 2.452 122.830 120.300 0.131 0.000 2.242 106 Y HA 0.020 4.570 4.550 0.002 0.000 0.291 106 Y C 2.881 178.834 175.900 0.089 0.000 1.137 106 Y CA 0.931 59.091 58.100 0.100 0.000 1.181 106 Y CB -0.761 37.737 38.460 0.064 0.000 0.989 106 Y HN 0.379 nan 8.280 nan 0.000 0.527 107 Q N -0.741 119.196 119.800 0.229 0.000 2.050 107 Q HA -0.139 4.202 4.340 0.001 0.000 0.202 107 Q C 2.655 178.704 176.000 0.083 0.000 0.980 107 Q CA 1.528 57.406 55.803 0.125 0.000 0.840 107 Q CB -1.167 27.626 28.738 0.092 0.000 0.898 107 Q HN 0.538 nan 8.270 nan 0.000 0.424 108 G N 1.209 110.055 108.800 0.076 0.000 2.446 108 G HA2 -0.205 3.756 3.960 0.001 0.000 0.217 108 G HA3 -0.205 3.756 3.960 0.001 0.000 0.217 108 G C 1.639 176.616 174.900 0.129 0.000 1.168 108 G CA 1.486 46.595 45.100 0.015 0.000 0.771 108 G HN 0.464 nan 8.290 nan 0.000 0.551 109 A N 0.787 123.717 122.820 0.185 0.000 1.877 109 A HA -0.050 4.271 4.320 0.001 0.000 0.216 109 A C 2.184 179.820 177.584 0.087 0.000 1.186 109 A CA 2.289 54.409 52.037 0.138 0.000 0.620 109 A CB -0.507 18.534 19.000 0.068 0.000 0.822 109 A HN 0.427 nan 8.150 nan 0.000 0.443 110 K N -0.308 120.134 120.400 0.069 0.000 1.977 110 K HA -0.240 4.081 4.320 0.001 0.000 0.218 110 K C 2.086 178.730 176.600 0.074 0.000 1.051 110 K CA 1.951 58.275 56.287 0.061 0.000 0.953 110 K CB -0.161 32.375 32.500 0.059 0.000 0.727 110 K HN 0.197 nan 8.250 nan 0.000 0.445 111 K N 0.719 121.149 120.400 0.050 0.000 2.034 111 K HA -0.204 4.117 4.320 0.001 0.000 0.214 111 K C 2.214 178.822 176.600 0.013 0.000 1.051 111 K CA 1.913 58.216 56.287 0.026 0.000 0.931 111 K CB -0.780 31.648 32.500 -0.121 0.000 0.715 111 K HN 0.297 nan 8.250 nan 0.000 0.446 112 L N 0.499 121.714 121.223 -0.012 0.000 2.083 112 L HA -0.185 4.156 4.340 0.001 0.000 0.209 112 L C 2.949 179.933 176.870 0.189 0.000 1.083 112 L CA 1.914 56.783 54.840 0.048 0.000 0.752 112 L CB -1.412 40.724 42.059 0.127 0.000 0.899 112 L HN 0.421 nan 8.230 nan 0.000 0.433 113 T N -0.501 114.149 114.554 0.160 0.000 2.652 113 T HA -0.266 4.085 4.350 0.001 0.000 0.267 113 T C 1.791 176.575 174.700 0.141 0.000 1.039 113 T CA 1.901 64.083 62.100 0.136 0.000 1.153 113 T CB -0.492 68.426 68.868 0.083 0.000 0.863 113 T HN 0.325 nan 8.240 nan 0.000 0.428 114 E N 0.303 120.594 120.200 0.152 0.000 2.219 114 E HA -0.155 4.196 4.350 0.001 0.000 0.198 114 E C 1.381 178.078 176.600 0.162 0.000 0.998 114 E CA 1.056 57.541 56.400 0.141 0.000 0.818 114 E CB -0.135 29.646 29.700 0.134 0.000 0.741 114 E HN 0.771 nan 8.360 nan 0.000 0.477 115 H N -1.276 117.827 119.070 0.055 0.000 2.538 115 H HA 0.242 4.799 4.556 0.001 0.000 0.286 115 H C 1.006 176.397 175.328 0.105 0.000 1.035 115 H CA 0.467 56.557 56.048 0.070 0.000 1.169 115 H CB 0.604 30.411 29.762 0.076 0.000 1.417 115 H HN 0.254 nan 8.280 nan 0.000 0.567 116 G N -0.054 108.856 108.800 0.183 0.000 2.143 116 G HA2 -0.281 3.680 3.960 0.001 0.000 0.249 116 G HA3 -0.281 3.680 3.960 0.001 0.000 0.249 116 G C -0.119 174.803 174.900 0.036 0.000 0.981 116 G CA -0.339 44.813 45.100 0.088 0.000 0.665 116 G HN 0.340 nan 8.290 nan 0.000 0.528 117 F N 2.731 122.724 119.950 0.071 0.000 2.332 117 F HA 0.495 5.024 4.527 0.002 0.000 0.368 117 F C -1.781 174.046 175.800 0.045 0.000 1.110 117 F CA -2.481 55.552 58.000 0.055 0.000 1.087 117 F CB 1.872 40.909 39.000 0.062 0.000 1.235 117 F HN -0.111 nan 8.300 nan 0.000 0.470 118 P HA 0.073 nan 4.420 nan 0.000 0.266 118 P C -0.907 176.468 177.300 0.125 0.000 1.215 118 P CA 0.093 63.219 63.100 0.044 0.000 0.763 118 P CB 0.415 32.098 31.700 -0.028 0.000 0.806 119 C N 3.432 122.795 119.300 0.106 0.000 2.712 119 C HA 0.609 5.070 4.460 0.001 0.000 0.308 119 C C -0.070 174.936 174.990 0.027 0.000 1.201 119 C CA -0.506 58.568 59.018 0.094 0.000 1.554 119 C CB 2.106 29.917 27.740 0.117 0.000 2.117 119 C HN 0.332 nan 8.230 nan 0.000 0.480 120 V N 1.707 121.623 119.914 0.003 0.000 2.588 120 V HA 0.785 4.905 4.120 0.001 0.000 0.304 120 V C 0.444 176.493 176.094 -0.075 0.000 1.042 120 V CA -0.169 62.105 62.300 -0.043 0.000 0.877 120 V CB 1.819 33.626 31.823 -0.028 0.000 0.996 120 V HN 1.116 nan 8.190 nan 0.000 0.425 121 G N 2.880 111.567 108.800 -0.189 0.000 2.322 121 G HA2 0.594 4.555 3.960 0.001 0.000 0.309 121 G HA3 0.594 4.555 3.960 0.001 0.000 0.309 121 G C -0.997 173.841 174.900 -0.104 0.000 1.121 121 G CA -0.371 44.549 45.100 -0.299 0.000 0.886 121 G HN 0.553 nan 8.290 nan 0.000 0.447 122 V N 4.662 124.646 119.914 0.115 0.000 2.487 122 V HA 0.389 4.510 4.120 0.001 0.000 0.298 122 V C -2.063 174.179 176.094 0.246 0.000 1.028 122 V CA -1.804 60.588 62.300 0.154 0.000 0.860 122 V CB 2.479 34.346 31.823 0.072 0.000 0.991 122 V HN 0.686 nan 8.190 nan 0.000 0.427 123 P HA 0.193 nan 4.420 nan 0.000 0.271 123 P C 0.122 177.455 177.300 0.054 0.000 1.380 123 P CA 0.325 63.500 63.100 0.125 0.000 0.992 123 P CB 0.604 32.363 31.700 0.099 0.000 1.230 124 G N 1.651 110.467 108.800 0.027 0.000 2.671 124 G HA2 0.521 4.481 3.960 0.001 0.000 0.318 124 G HA3 0.521 4.481 3.960 0.001 0.000 0.318 124 G C -0.864 174.026 174.900 -0.017 0.000 1.250 124 G CA -0.369 44.736 45.100 0.008 0.000 1.028 124 G HN 0.483 nan 8.290 nan 0.000 0.501 125 T N 1.104 115.651 114.554 -0.012 0.000 2.893 125 T HA 0.251 4.601 4.350 0.001 0.000 0.337 125 T C 1.083 175.789 174.700 0.009 0.000 1.587 125 T CA -0.266 61.820 62.100 -0.024 0.000 1.066 125 T CB 0.917 69.749 68.868 -0.061 0.000 1.414 125 T HN 0.664 nan 8.240 nan 0.000 0.488 126 I N 0.233 120.809 120.570 0.010 0.000 2.716 126 I HA 0.269 4.440 4.170 0.001 0.000 0.259 126 I C 1.689 177.886 176.117 0.134 0.000 1.172 126 I CA 0.627 61.963 61.300 0.059 0.000 1.478 126 I CB -0.156 37.846 38.000 0.004 0.000 1.104 126 I HN 0.414 nan 8.210 nan 0.000 0.439 127 D N 1.786 122.214 120.400 0.046 0.000 2.133 127 D HA -0.258 4.383 4.640 0.001 0.000 0.195 127 D C 1.011 177.249 176.300 -0.102 0.000 0.997 127 D CA 1.863 55.863 54.000 -0.001 0.000 0.840 127 D CB -0.330 40.419 40.800 -0.086 0.000 0.947 127 D HN 0.517 nan 8.370 nan 0.000 0.452 128 N N -0.039 118.541 118.700 -0.201 0.000 2.937 128 N HA -0.146 4.595 4.740 0.001 0.000 0.248 128 N C -1.419 173.822 175.510 -0.449 0.000 1.069 128 N CA 0.955 53.757 53.050 -0.414 0.000 0.822 128 N CB -1.032 36.914 38.487 -0.903 0.000 1.122 128 N HN 0.334 nan 8.380 nan 0.000 0.554 129 D N 0.516 120.662 120.400 -0.423 0.000 2.456 129 D HA 0.355 4.995 4.640 0.001 0.000 0.287 129 D C -0.289 175.845 176.300 -0.277 0.000 1.186 129 D CA -0.179 53.492 54.000 -0.549 0.000 0.916 129 D CB -0.545 39.815 40.800 -0.735 0.000 1.029 129 D HN 0.384 nan 8.370 nan 0.000 0.498 130 I N 1.956 122.401 120.570 -0.208 0.000 2.500 130 I HA 0.252 4.422 4.170 0.001 0.000 0.286 130 I C -2.370 173.691 176.117 -0.092 0.000 1.063 130 I CA -2.089 59.091 61.300 -0.201 0.000 1.062 130 I CB 2.734 40.561 38.000 -0.288 0.000 1.223 130 I HN -0.013 nan 8.210 nan 0.000 0.435 131 P HA 0.165 nan 4.420 nan 0.000 0.271 131 P C 0.653 177.931 177.300 -0.037 0.000 1.218 131 P CA 0.406 63.486 63.100 -0.034 0.000 0.780 131 P CB 0.974 32.654 31.700 -0.032 0.000 0.901 132 G N -0.248 108.479 108.800 -0.121 0.000 2.132 132 G HA2 -0.146 3.815 3.960 0.001 0.000 0.228 132 G HA3 -0.146 3.815 3.960 0.001 0.000 0.228 132 G C 0.060 174.993 174.900 0.055 0.000 1.000 132 G CA 0.223 45.198 45.100 -0.208 0.000 0.693 132 G HN 0.921 nan 8.290 nan 0.000 0.515 133 T N -1.341 113.215 114.554 0.004 0.000 3.012 133 T HA 0.505 4.856 4.350 0.001 0.000 0.330 133 T C 0.390 175.017 174.700 -0.122 0.000 1.321 133 T CA 0.309 62.409 62.100 -0.001 0.000 1.067 133 T CB 1.196 70.086 68.868 0.038 0.000 1.235 133 T HN -0.103 nan 8.240 nan 0.000 0.479 134 D N 1.815 122.081 120.400 -0.223 0.000 2.137 134 D HA 0.154 4.794 4.640 0.001 0.000 0.202 134 D C 0.112 175.904 176.300 -0.847 0.000 0.970 134 D CA 1.390 55.064 54.000 -0.544 0.000 0.837 134 D CB 0.136 40.508 40.800 -0.713 0.000 0.981 134 D HN 0.417 nan 8.370 nan 0.000 0.475 135 F N 0.030 119.925 119.950 -0.091 0.000 2.540 135 F HA 0.324 4.852 4.527 0.001 0.000 0.317 135 F C 0.507 176.264 175.800 -0.072 0.000 1.104 135 F CA -1.312 56.610 58.000 -0.130 0.000 0.913 135 F CB 1.670 40.655 39.000 -0.026 0.000 1.170 135 F HN -0.377 nan 8.300 nan 0.000 0.450 136 T N -0.209 114.397 114.554 0.085 0.000 2.895 136 T HA 0.679 5.030 4.350 0.001 0.000 0.283 136 T C -0.134 174.641 174.700 0.126 0.000 1.014 136 T CA -0.771 61.367 62.100 0.063 0.000 1.037 136 T CB 1.155 70.012 68.868 -0.018 0.000 1.006 136 T HN 0.439 nan 8.240 nan 0.000 0.468 137 I N 2.738 123.359 120.570 0.085 0.000 2.578 137 I HA 0.365 4.536 4.170 0.001 0.000 0.286 137 I C 1.516 177.669 176.117 0.061 0.000 1.126 137 I CA 1.067 62.409 61.300 0.071 0.000 1.380 137 I CB -0.200 37.827 38.000 0.045 0.000 1.408 137 I HN 1.167 nan 8.210 nan 0.000 0.532 138 G N 5.190 114.030 108.800 0.068 0.000 2.380 138 G HA2 -0.299 3.662 3.960 0.001 0.000 0.197 138 G HA3 -0.299 3.662 3.960 0.001 0.000 0.197 138 G C 0.615 175.546 174.900 0.053 0.000 1.001 138 G CA 0.054 45.177 45.100 0.038 0.000 0.668 138 G HN 0.521 nan 8.290 nan 0.000 0.483 139 F N 2.406 122.326 119.950 -0.051 0.000 2.102 139 F HA 0.093 4.620 4.527 0.001 0.000 0.298 139 F C 2.094 177.832 175.800 -0.104 0.000 1.105 139 F CA 2.399 60.353 58.000 -0.077 0.000 1.239 139 F CB -0.241 38.721 39.000 -0.063 0.000 0.991 139 F HN 0.165 nan 8.300 nan 0.000 0.474 140 D N -0.567 119.676 120.400 -0.261 0.000 2.123 140 D HA -0.173 4.468 4.640 0.001 0.000 0.196 140 D C 2.121 178.262 176.300 -0.264 0.000 0.992 140 D CA 2.072 55.870 54.000 -0.338 0.000 0.833 140 D CB -0.357 40.356 40.800 -0.145 0.000 0.954 140 D HN 0.328 nan 8.370 nan 0.000 0.455 141 T N -0.251 114.208 114.554 -0.159 0.000 2.684 141 T HA -0.160 4.191 4.350 0.001 0.000 0.267 141 T C 1.958 176.572 174.700 -0.144 0.000 1.036 141 T CA 1.823 63.847 62.100 -0.126 0.000 1.148 141 T CB -0.645 68.177 68.868 -0.077 0.000 0.863 141 T HN 0.273 nan 8.240 nan 0.000 0.436 142 A N 1.314 124.041 122.820 -0.155 0.000 1.908 142 A HA -0.023 4.298 4.320 0.001 0.000 0.218 142 A C 2.340 179.808 177.584 -0.193 0.000 1.181 142 A CA 1.261 53.211 52.037 -0.145 0.000 0.627 142 A CB -0.920 18.017 19.000 -0.104 0.000 0.818 142 A HN 0.484 nan 8.150 nan 0.000 0.445 143 L N -0.298 120.729 121.223 -0.328 0.000 1.990 143 L HA -0.256 4.085 4.340 0.001 0.000 0.213 143 L C 2.439 179.211 176.870 -0.163 0.000 1.072 143 L CA 1.618 56.294 54.840 -0.274 0.000 0.755 143 L CB -0.825 41.005 42.059 -0.382 0.000 0.889 143 L HN 0.438 nan 8.230 nan 0.000 0.432 144 N N -0.518 118.084 118.700 -0.163 0.000 2.166 144 N HA -0.145 4.596 4.740 0.001 0.000 0.186 144 N C 1.803 177.256 175.510 -0.094 0.000 1.019 144 N CA 1.891 54.869 53.050 -0.120 0.000 0.856 144 N CB -0.307 38.102 38.487 -0.130 0.000 0.993 144 N HN 0.338 nan 8.380 nan 0.000 0.426 145 T N 1.152 115.651 114.554 -0.091 0.000 2.699 145 T HA -0.083 4.267 4.350 0.001 0.000 0.268 145 T C 2.157 176.819 174.700 -0.063 0.000 1.036 145 T CA 1.001 63.059 62.100 -0.070 0.000 1.147 145 T CB -0.251 68.578 68.868 -0.064 0.000 0.862 145 T HN 0.006 nan 8.240 nan 0.000 0.446 146 V N 2.022 121.898 119.914 -0.064 0.000 2.453 146 V HA -0.085 4.036 4.120 0.001 0.000 0.247 146 V C 2.358 178.422 176.094 -0.051 0.000 1.048 146 V CA 1.523 63.794 62.300 -0.048 0.000 1.049 146 V CB -0.717 31.085 31.823 -0.035 0.000 0.672 146 V HN 0.640 nan 8.190 nan 0.000 0.457 147 I N -0.758 119.777 120.570 -0.058 0.000 2.761 147 I HA -0.068 4.103 4.170 0.001 0.000 0.261 147 I C 2.061 178.137 176.117 -0.068 0.000 1.198 147 I CA 1.807 63.072 61.300 -0.059 0.000 1.482 147 I CB -0.627 37.341 38.000 -0.053 0.000 1.100 147 I HN 0.274 nan 8.210 nan 0.000 0.445 148 D N 2.144 122.503 120.400 -0.067 0.000 2.104 148 D HA -0.222 4.418 4.640 0.001 0.000 0.194 148 D C 2.217 178.475 176.300 -0.070 0.000 0.994 148 D CA 2.003 55.963 54.000 -0.066 0.000 0.830 148 D CB -0.016 40.748 40.800 -0.060 0.000 0.959 148 D HN 0.411 nan 8.370 nan 0.000 0.452 149 A N -0.023 122.757 122.820 -0.066 0.000 1.933 149 A HA -0.065 4.256 4.320 0.001 0.000 0.218 149 A C 2.468 179.992 177.584 -0.099 0.000 1.175 149 A CA 1.244 53.237 52.037 -0.073 0.000 0.628 149 A CB -0.737 18.230 19.000 -0.055 0.000 0.814 149 A HN 0.430 nan 8.150 nan 0.000 0.444 150 I N -0.334 120.178 120.570 -0.096 0.000 2.286 150 I HA -0.183 3.987 4.170 0.001 0.000 0.245 150 I C 1.777 177.798 176.117 -0.160 0.000 1.104 150 I CA 1.166 62.392 61.300 -0.123 0.000 1.397 150 I CB -0.531 37.414 38.000 -0.091 0.000 1.072 150 I HN 0.187 nan 8.210 nan 0.000 0.417 151 D N 1.542 121.863 120.400 -0.130 0.000 2.104 151 D HA -0.182 4.459 4.640 0.001 0.000 0.194 151 D C 2.155 178.367 176.300 -0.146 0.000 0.994 151 D CA 1.341 55.262 54.000 -0.132 0.000 0.830 151 D CB -0.220 40.522 40.800 -0.096 0.000 0.959 151 D HN 0.272 nan 8.370 nan 0.000 0.452 152 K N 0.158 120.479 120.400 -0.132 0.000 2.074 152 K HA -0.113 4.208 4.320 0.001 0.000 0.209 152 K C 2.312 178.798 176.600 -0.189 0.000 1.048 152 K CA 0.764 56.971 56.287 -0.134 0.000 0.926 152 K CB -0.194 32.240 32.500 -0.110 0.000 0.713 152 K HN 0.183 nan 8.250 nan 0.000 0.444 153 I N 0.751 121.161 120.570 -0.266 0.000 2.361 153 I HA -0.264 3.907 4.170 0.001 0.000 0.251 153 I C 2.266 178.127 176.117 -0.428 0.000 1.133 153 I CA 1.131 62.163 61.300 -0.446 0.000 1.413 153 I CB -0.138 37.530 38.000 -0.554 0.000 1.073 153 I HN 0.125 nan 8.210 nan 0.000 0.424 154 R N 0.492 120.764 120.500 -0.380 0.000 2.193 154 R HA -0.160 4.180 4.340 0.001 0.000 0.229 154 R C 1.603 177.784 176.300 -0.198 0.000 1.110 154 R CA 1.164 56.988 56.100 -0.461 0.000 0.988 154 R CB -0.273 29.761 30.300 -0.443 0.000 0.871 154 R HN 0.390 nan 8.270 nan 0.000 0.458 155 D N 0.316 120.637 120.400 -0.131 0.000 2.183 155 D HA -0.088 4.553 4.640 0.001 0.000 0.203 155 D C 0.667 176.948 176.300 -0.033 0.000 0.969 155 D CA 1.047 55.010 54.000 -0.061 0.000 0.842 155 D CB -0.343 40.419 40.800 -0.063 0.000 0.957 155 D HN 0.250 nan 8.370 nan 0.000 0.484 156 T N -0.708 113.811 114.554 -0.059 0.000 2.849 156 T HA 0.192 4.543 4.350 0.001 0.000 0.289 156 T C 0.449 175.177 174.700 0.047 0.000 1.010 156 T CA -0.157 61.938 62.100 -0.008 0.000 1.161 156 T CB 0.927 69.795 68.868 0.000 0.000 0.989 156 T HN 0.025 nan 8.240 nan 0.000 0.523 157 A N 3.814 126.650 122.820 0.027 0.000 2.855 157 A HA 0.506 4.827 4.320 0.001 0.000 0.301 157 A C 0.657 178.245 177.584 0.007 0.000 1.076 157 A CA -0.745 51.306 52.037 0.023 0.000 1.004 157 A CB 0.240 19.249 19.000 0.014 0.000 1.152 157 A HN 0.820 nan 8.150 nan 0.000 0.531 158 T N 0.622 115.174 114.554 -0.004 0.000 2.794 158 T HA 0.324 4.675 4.350 0.001 0.000 0.280 158 T C 1.408 176.071 174.700 -0.061 0.000 0.987 158 T CA 0.359 62.431 62.100 -0.047 0.000 0.993 158 T CB 1.504 70.295 68.868 -0.130 0.000 0.939 158 T HN 0.519 nan 8.240 nan 0.000 0.449 159 S N 1.700 117.382 115.700 -0.030 0.000 2.558 159 S HA -0.064 4.407 4.470 0.001 0.000 0.217 159 S C 1.372 175.980 174.600 0.013 0.000 0.975 159 S CA 0.395 58.584 58.200 -0.019 0.000 0.912 159 S CB -0.494 62.707 63.200 0.002 0.000 0.776 159 S HN 0.924 nan 8.310 nan 0.000 0.526 160 H N -0.217 118.847 119.070 -0.010 0.000 2.622 160 H HA 0.479 5.035 4.556 0.001 0.000 0.269 160 H C 0.361 175.666 175.328 -0.038 0.000 0.977 160 H CA -0.154 55.883 56.048 -0.019 0.000 1.179 160 H CB -0.029 29.732 29.762 -0.003 0.000 1.458 160 H HN 0.407 nan 8.280 nan 0.000 0.531 161 E N 1.208 121.207 120.200 -0.335 0.000 3.568 161 E HA 0.268 4.619 4.350 0.001 0.000 0.213 161 E C 0.077 176.563 176.600 -0.190 0.000 1.197 161 E CA -0.247 55.978 56.400 -0.291 0.000 1.126 161 E CB 0.616 30.110 29.700 -0.344 0.000 1.285 161 E HN 0.408 nan 8.360 nan 0.000 0.418 162 R N -0.204 120.180 120.500 -0.193 0.000 2.362 162 R HA 0.119 4.459 4.340 0.001 0.000 0.227 162 R C 0.009 176.214 176.300 -0.159 0.000 0.905 162 R CA 0.374 56.419 56.100 -0.091 0.000 1.067 162 R CB 0.843 31.087 30.300 -0.092 0.000 1.078 162 R HN -0.009 nan 8.270 nan 0.000 0.516 163 T N 1.148 115.477 114.554 -0.375 0.000 2.821 163 T HA 0.367 4.718 4.350 0.001 0.000 0.307 163 T C -1.075 173.347 174.700 -0.463 0.000 1.034 163 T CA -0.358 61.589 62.100 -0.256 0.000 0.953 163 T CB 0.470 69.306 68.868 -0.053 0.000 0.968 163 T HN -0.023 nan 8.240 nan 0.000 0.462 164 Y N 1.256 121.590 120.300 0.057 0.000 2.364 164 Y HA 0.571 5.121 4.550 0.001 0.000 0.340 164 Y C -0.004 175.918 175.900 0.037 0.000 0.975 164 Y CA -1.236 56.889 58.100 0.040 0.000 1.089 164 Y CB 1.394 39.866 38.460 0.020 0.000 1.192 164 Y HN 0.290 nan 8.280 nan 0.000 0.454 165 V N 5.589 125.598 119.914 0.158 0.000 2.370 165 V HA 0.397 4.518 4.120 0.001 0.000 0.283 165 V C -0.494 175.658 176.094 0.097 0.000 1.023 165 V CA -0.651 61.712 62.300 0.105 0.000 0.857 165 V CB 1.055 32.934 31.823 0.093 0.000 0.985 165 V HN 0.500 nan 8.190 nan 0.000 0.443 166 I N 4.173 124.779 120.570 0.060 0.000 2.378 166 I HA 0.402 4.573 4.170 0.001 0.000 0.291 166 I C 0.126 176.254 176.117 0.019 0.000 0.992 166 I CA -0.173 61.151 61.300 0.041 0.000 1.154 166 I CB 1.701 39.716 38.000 0.024 0.000 1.315 166 I HN 0.622 nan 8.210 nan 0.000 0.448 167 E N 6.671 126.885 120.200 0.024 0.000 2.109 167 E HA 0.530 4.880 4.350 0.001 0.000 0.278 167 E C -0.935 175.673 176.600 0.014 0.000 0.954 167 E CA -0.644 55.765 56.400 0.015 0.000 0.779 167 E CB 1.236 30.956 29.700 0.034 0.000 1.093 167 E HN 0.533 nan 8.360 nan 0.000 0.401 168 V N 1.404 121.322 119.914 0.006 0.000 3.096 168 V HA 0.514 4.635 4.120 0.001 0.000 0.319 168 V C 0.541 176.640 176.094 0.008 0.000 1.082 168 V CA -1.030 61.276 62.300 0.009 0.000 1.022 168 V CB 1.415 33.247 31.823 0.014 0.000 1.103 168 V HN 0.750 nan 8.190 nan 0.000 0.455 169 M N 1.284 120.886 119.600 0.002 0.000 2.036 169 M HA 0.565 5.046 4.480 0.001 0.000 0.276 169 M C 0.681 176.981 176.300 -0.000 0.000 1.262 169 M CA 1.274 56.569 55.300 -0.007 0.000 1.097 169 M CB 0.792 33.373 32.600 -0.030 0.000 1.386 169 M HN 1.375 nan 8.290 nan 0.000 0.482 170 G N 0.113 108.902 108.800 -0.019 0.000 2.551 170 G HA2 -0.088 3.873 3.960 0.001 0.000 0.604 170 G HA3 -0.088 3.873 3.960 0.001 0.000 0.604 170 G C 0.015 174.876 174.900 -0.064 0.000 1.116 170 G CA -0.461 44.625 45.100 -0.023 0.000 1.285 170 G HN 0.544 nan 8.290 nan 0.000 0.586 171 R N 0.495 120.912 120.500 -0.138 0.000 2.070 171 R HA -0.028 4.313 4.340 0.001 0.000 0.232 171 R C 2.265 178.341 176.300 -0.373 0.000 1.138 171 R CA 2.737 58.654 56.100 -0.305 0.000 0.936 171 R CB -0.750 29.258 30.300 -0.487 0.000 0.839 171 R HN 0.881 nan 8.270 nan 0.000 0.429 172 H N -1.865 117.204 119.070 -0.002 0.000 2.557 172 H HA 0.544 5.101 4.556 0.001 0.000 0.281 172 H C 0.489 175.822 175.328 0.008 0.000 0.990 172 H CA 0.374 56.423 56.048 0.002 0.000 1.278 172 H CB 0.390 30.145 29.762 -0.012 0.000 1.451 172 H HN 0.440 nan 8.280 nan 0.000 0.516 173 A N 0.525 123.385 122.820 0.067 0.000 2.324 173 A HA 0.572 4.893 4.320 0.001 0.000 0.330 173 A C 1.098 178.724 177.584 0.071 0.000 1.165 173 A CA -0.196 51.871 52.037 0.050 0.000 0.813 173 A CB 0.813 19.697 19.000 -0.194 0.000 1.197 173 A HN 0.419 nan 8.150 nan 0.000 0.484 174 G N 0.537 109.412 108.800 0.125 0.000 3.523 174 G HA2 0.267 4.228 3.960 0.001 0.000 0.270 174 G HA3 0.267 4.228 3.960 0.001 0.000 0.270 174 G C 0.049 175.081 174.900 0.219 0.000 1.134 174 G CA 0.291 45.471 45.100 0.134 0.000 0.825 174 G HN 0.686 nan 8.290 nan 0.000 0.534 175 D N 1.052 121.601 120.400 0.250 0.000 2.084 175 D HA -0.128 4.513 4.640 0.001 0.000 0.194 175 D C 2.440 179.060 176.300 0.533 0.000 0.990 175 D CA 0.732 54.959 54.000 0.378 0.000 0.826 175 D CB 0.061 40.913 40.800 0.088 0.000 0.971 175 D HN 0.356 nan 8.370 nan 0.000 0.453 176 I N 1.069 121.893 120.570 0.423 0.000 2.069 176 I HA -0.344 3.827 4.170 0.001 0.000 0.237 176 I C 2.483 178.739 176.117 0.232 0.000 1.053 176 I CA 1.429 62.906 61.300 0.294 0.000 1.311 176 I CB -0.470 37.624 38.000 0.157 0.000 1.030 176 I HN -0.014 nan 8.210 nan 0.000 0.398 177 A N 0.557 123.485 122.820 0.180 0.000 1.917 177 A HA -0.247 4.074 4.320 0.001 0.000 0.219 177 A C 2.266 179.969 177.584 0.200 0.000 1.182 177 A CA 2.027 54.151 52.037 0.146 0.000 0.633 177 A CB -0.904 18.155 19.000 0.098 0.000 0.819 177 A HN 0.440 nan 8.150 nan 0.000 0.448 178 L N -1.776 119.617 121.223 0.282 0.000 2.005 178 L HA -0.067 4.274 4.340 0.001 0.000 0.207 178 L C 2.191 179.226 176.870 0.275 0.000 1.072 178 L CA 1.930 56.942 54.840 0.286 0.000 0.744 178 L CB -0.775 41.476 42.059 0.320 0.000 0.895 178 L HN 0.541 nan 8.230 nan 0.000 0.433 179 W N -0.134 121.276 121.300 0.184 0.000 2.381 179 W HA -0.074 4.587 4.660 0.001 0.000 0.301 179 W C 2.864 179.417 176.519 0.057 0.000 1.205 179 W CA 1.471 58.907 57.345 0.152 0.000 1.285 179 W CB -1.096 28.506 29.460 0.238 0.000 1.133 179 W HN 0.084 nan 8.180 nan 0.000 0.521 180 S N -0.022 115.833 115.700 0.259 0.000 2.359 180 S HA -0.173 4.297 4.470 0.001 0.000 0.224 180 S C 2.097 176.740 174.600 0.072 0.000 1.035 180 S CA 1.717 59.985 58.200 0.115 0.000 1.018 180 S CB -1.162 62.083 63.200 0.074 0.000 0.876 180 S HN 0.419 nan 8.310 nan 0.000 0.448 181 G N 0.841 109.687 108.800 0.076 0.000 2.448 181 G HA2 -0.082 3.879 3.960 0.001 0.000 0.218 181 G HA3 -0.082 3.879 3.960 0.001 0.000 0.218 181 G C 1.356 176.261 174.900 0.009 0.000 1.135 181 G CA 0.519 45.640 45.100 0.035 0.000 0.784 181 G HN 0.396 nan 8.290 nan 0.000 0.543 182 L N 1.093 122.320 121.223 0.006 0.000 2.095 182 L HA 0.334 4.675 4.340 0.001 0.000 0.204 182 L C 2.933 179.788 176.870 -0.025 0.000 1.080 182 L CA 1.897 56.715 54.840 -0.037 0.000 0.759 182 L CB -0.540 41.465 42.059 -0.091 0.000 0.914 182 L HN 0.179 nan 8.230 nan 0.000 0.439 183 A N -0.914 121.908 122.820 0.004 0.000 1.968 183 A HA 0.076 4.397 4.320 0.001 0.000 0.217 183 A C 2.056 179.634 177.584 -0.011 0.000 1.169 183 A CA 1.184 53.225 52.037 0.007 0.000 0.638 183 A CB -1.080 17.946 19.000 0.043 0.000 0.812 183 A HN 0.495 nan 8.150 nan 0.000 0.446 184 G N -1.922 106.870 108.800 -0.012 0.000 3.233 184 G HA2 0.392 4.352 3.960 0.001 0.000 0.234 184 G HA3 0.392 4.352 3.960 0.001 0.000 0.234 184 G C 1.002 175.882 174.900 -0.033 0.000 1.137 184 G CA 0.482 45.563 45.100 -0.032 0.000 0.763 184 G HN 1.496 nan 8.290 nan 0.000 0.549 185 G N -0.183 108.605 108.800 -0.019 0.000 2.273 185 G HA2 0.093 4.053 3.960 0.001 0.000 0.280 185 G HA3 0.093 4.053 3.960 0.001 0.000 0.280 185 G C 0.575 175.476 174.900 0.003 0.000 1.047 185 G CA 0.327 45.422 45.100 -0.009 0.000 0.869 185 G HN 1.322 nan 8.290 nan 0.000 0.502 186 A N -0.755 122.064 122.820 -0.002 0.000 2.445 186 A HA 0.608 4.929 4.320 0.001 0.000 0.242 186 A C 1.190 178.774 177.584 0.001 0.000 1.075 186 A CA 1.027 53.069 52.037 0.009 0.000 0.777 186 A CB 0.411 19.414 19.000 0.006 0.000 1.013 186 A HN 0.641 nan 8.150 nan 0.000 0.493 187 E N 0.454 120.664 120.200 0.017 0.000 2.122 187 E HA -0.011 4.340 4.350 0.001 0.000 0.190 187 E C -0.249 176.342 176.600 -0.015 0.000 0.977 187 E CA 1.085 57.491 56.400 0.010 0.000 0.820 187 E CB 0.268 29.994 29.700 0.043 0.000 0.770 187 E HN 0.645 nan 8.360 nan 0.000 0.462 188 T N 0.315 114.861 114.554 -0.013 0.000 2.928 188 T HA 0.462 4.813 4.350 0.001 0.000 0.296 188 T C -0.868 173.812 174.700 -0.034 0.000 1.000 188 T CA -0.536 61.547 62.100 -0.028 0.000 0.989 188 T CB 1.197 70.059 68.868 -0.011 0.000 1.005 188 T HN 0.009 nan 8.240 nan 0.000 0.442 189 I N 4.190 124.747 120.570 -0.020 0.000 2.389 189 I HA 0.441 4.612 4.170 0.001 0.000 0.288 189 I C -0.603 175.558 176.117 0.073 0.000 0.999 189 I CA -0.714 60.609 61.300 0.037 0.000 1.129 189 I CB 1.440 39.505 38.000 0.109 0.000 1.288 189 I HN 0.330 nan 8.210 nan 0.000 0.444 190 L N 7.908 129.090 121.223 -0.069 0.000 2.295 190 L HA 0.607 4.948 4.340 0.001 0.000 0.281 190 L C -0.264 176.558 176.870 -0.080 0.000 1.018 190 L CA -0.550 54.187 54.840 -0.171 0.000 0.841 190 L CB 0.615 42.338 42.059 -0.559 0.000 1.218 190 L HN 0.550 nan 8.230 nan 0.000 0.424 191 I N 0.197 120.771 120.570 0.006 0.000 2.797 191 I HA 0.527 4.698 4.170 0.001 0.000 0.307 191 I C -1.956 174.173 176.117 0.020 0.000 1.033 191 I CA -2.360 58.948 61.300 0.013 0.000 1.071 191 I CB 1.805 39.817 38.000 0.020 0.000 1.255 191 I HN 0.161 nan 8.210 nan 0.000 0.445 192 P HA -0.079 nan 4.420 nan 0.000 0.218 192 P C 0.833 178.159 177.300 0.043 0.000 1.149 192 P CA 1.314 64.450 63.100 0.059 0.000 0.817 192 P CB 0.163 31.905 31.700 0.070 0.000 0.785 193 E N -0.785 119.418 120.200 0.006 0.000 2.435 193 E HA 0.199 4.550 4.350 0.001 0.000 0.195 193 E C 0.782 177.328 176.600 -0.090 0.000 1.029 193 E CA 0.232 56.614 56.400 -0.029 0.000 0.865 193 E CB -0.217 29.457 29.700 -0.044 0.000 0.833 193 E HN 0.210 nan 8.360 nan 0.000 0.510 194 A N 0.249 122.993 122.820 -0.127 0.000 2.423 194 A HA 0.558 4.879 4.320 0.001 0.000 0.304 194 A C -1.177 176.404 177.584 -0.004 0.000 1.104 194 A CA -0.743 51.188 52.037 -0.176 0.000 0.757 194 A CB 1.413 20.084 19.000 -0.549 0.000 1.313 194 A HN -0.012 nan 8.150 nan 0.000 0.423 195 D N -0.671 119.743 120.400 0.024 0.000 2.217 195 D HA 0.619 5.260 4.640 0.001 0.000 0.248 195 D C -1.078 175.313 176.300 0.150 0.000 1.008 195 D CA 0.225 54.254 54.000 0.048 0.000 0.914 195 D CB 0.915 41.701 40.800 -0.024 0.000 1.182 195 D HN 0.451 nan 8.370 nan 0.000 0.451 196 Y N -0.395 119.947 120.300 0.069 0.000 2.536 196 Y HA 0.580 5.131 4.550 0.001 0.000 0.347 196 Y C -1.075 174.875 175.900 0.083 0.000 1.000 196 Y CA -1.306 56.850 58.100 0.092 0.000 1.051 196 Y CB 1.185 39.704 38.460 0.098 0.000 1.259 196 Y HN 0.076 nan 8.280 nan 0.000 0.468 197 D N 2.849 123.361 120.400 0.186 0.000 2.256 197 D HA 0.155 4.796 4.640 0.001 0.000 0.240 197 D C 0.546 176.995 176.300 0.247 0.000 1.062 197 D CA -0.416 53.650 54.000 0.110 0.000 0.832 197 D CB 1.915 42.759 40.800 0.074 0.000 1.135 197 D HN 0.825 nan 8.370 nan 0.000 0.484 198 M N 3.990 123.744 119.600 0.256 0.000 2.108 198 M HA -0.141 4.340 4.480 0.001 0.000 0.261 198 M C 1.539 177.934 176.300 0.158 0.000 1.066 198 M CA 1.456 56.924 55.300 0.280 0.000 1.107 198 M CB -0.650 32.098 32.600 0.247 0.000 1.356 198 M HN 0.516 nan 8.290 nan 0.000 0.406 199 N N -0.521 118.239 118.700 0.101 0.000 2.223 199 N HA -0.208 4.533 4.740 0.001 0.000 0.185 199 N C 1.292 176.839 175.510 0.062 0.000 1.016 199 N CA 1.734 54.820 53.050 0.060 0.000 0.863 199 N CB -0.168 38.343 38.487 0.041 0.000 0.983 199 N HN 0.503 nan 8.380 nan 0.000 0.429 200 D N -0.173 120.277 120.400 0.083 0.000 2.162 200 D HA -0.044 4.596 4.640 0.001 0.000 0.203 200 D C 2.068 178.420 176.300 0.086 0.000 0.967 200 D CA 0.484 54.532 54.000 0.079 0.000 0.840 200 D CB 0.204 41.057 40.800 0.088 0.000 0.972 200 D HN 0.014 nan 8.370 nan 0.000 0.482 201 V N 0.983 120.965 119.914 0.113 0.000 2.261 201 V HA -0.229 3.892 4.120 0.001 0.000 0.246 201 V C 2.437 178.577 176.094 0.077 0.000 1.047 201 V CA 1.158 63.517 62.300 0.099 0.000 1.015 201 V CB -0.474 31.421 31.823 0.120 0.000 0.642 201 V HN 0.297 nan 8.190 nan 0.000 0.446 202 I N 0.925 121.533 120.570 0.064 0.000 2.151 202 I HA -0.280 3.890 4.170 0.001 0.000 0.243 202 I C 2.734 178.865 176.117 0.023 0.000 1.080 202 I CA 2.178 63.492 61.300 0.023 0.000 1.339 202 I CB -1.909 36.086 38.000 -0.008 0.000 1.039 202 I HN 0.328 nan 8.210 nan 0.000 0.409 203 A N 0.399 123.238 122.820 0.033 0.000 1.940 203 A HA -0.222 4.098 4.320 0.001 0.000 0.219 203 A C 2.568 180.184 177.584 0.053 0.000 1.176 203 A CA 1.551 53.609 52.037 0.035 0.000 0.631 203 A CB -0.618 18.403 19.000 0.035 0.000 0.814 203 A HN 0.328 nan 8.150 nan 0.000 0.446 204 R N -0.755 119.780 120.500 0.059 0.000 2.062 204 R HA -0.030 4.311 4.340 0.001 0.000 0.231 204 R C 2.180 178.535 176.300 0.092 0.000 1.136 204 R CA 1.257 57.395 56.100 0.063 0.000 0.948 204 R CB -0.475 29.857 30.300 0.054 0.000 0.845 204 R HN 0.568 nan 8.270 nan 0.000 0.430 205 L N 1.264 122.555 121.223 0.113 0.000 1.963 205 L HA -0.312 4.029 4.340 0.001 0.000 0.220 205 L C 2.401 179.428 176.870 0.263 0.000 1.076 205 L CA 1.908 56.859 54.840 0.186 0.000 0.772 205 L CB -0.420 41.749 42.059 0.183 0.000 0.892 205 L HN 0.277 nan 8.230 nan 0.000 0.435 206 K N -0.735 119.789 120.400 0.207 0.000 2.034 206 K HA -0.303 4.018 4.320 0.001 0.000 0.214 206 K C 2.114 178.831 176.600 0.196 0.000 1.051 206 K CA 2.141 58.552 56.287 0.207 0.000 0.931 206 K CB -0.327 32.217 32.500 0.072 0.000 0.715 206 K HN 0.278 nan 8.250 nan 0.000 0.446 207 R N 0.435 121.011 120.500 0.127 0.000 2.094 207 R HA -0.166 4.175 4.340 0.001 0.000 0.239 207 R C 2.378 178.735 176.300 0.096 0.000 1.137 207 R CA 2.065 58.222 56.100 0.095 0.000 0.943 207 R CB -0.773 29.566 30.300 0.064 0.000 0.850 207 R HN 0.320 nan 8.270 nan 0.000 0.433 208 G N -0.567 108.292 108.800 0.098 0.000 2.491 208 G HA2 -0.382 3.579 3.960 0.001 0.000 0.218 208 G HA3 -0.382 3.579 3.960 0.001 0.000 0.218 208 G C 1.280 176.220 174.900 0.067 0.000 1.180 208 G CA 1.446 46.587 45.100 0.070 0.000 0.774 208 G HN 0.610 nan 8.290 nan 0.000 0.562 209 H N 0.684 119.772 119.070 0.030 0.000 2.319 209 H HA -0.085 4.472 4.556 0.002 0.000 0.297 209 H C 2.551 177.883 175.328 0.008 0.000 1.097 209 H CA 2.177 58.217 56.048 -0.013 0.000 1.285 209 H CB -0.033 29.726 29.762 -0.006 0.000 1.368 209 H HN 0.503 nan 8.280 nan 0.000 0.495 210 E N -0.253 120.047 120.200 0.168 0.000 2.097 210 E HA -0.268 4.082 4.350 0.001 0.000 0.196 210 E C 2.295 178.899 176.600 0.007 0.000 1.000 210 E CA 1.601 58.057 56.400 0.094 0.000 0.804 210 E CB -0.100 29.656 29.700 0.094 0.000 0.740 210 E HN 0.663 nan 8.360 nan 0.000 0.454 211 R N -0.216 120.278 120.500 -0.010 0.000 2.276 211 R HA 0.062 4.403 4.340 0.001 0.000 0.203 211 R C 1.044 177.299 176.300 -0.075 0.000 1.017 211 R CA 0.989 57.069 56.100 -0.032 0.000 1.010 211 R CB 0.187 30.476 30.300 -0.019 0.000 0.900 211 R HN 0.136 nan 8.270 nan 0.000 0.469 212 G N 1.053 109.773 108.800 -0.133 0.000 2.173 212 G HA2 -0.216 3.745 3.960 0.001 0.000 0.174 212 G HA3 -0.216 3.745 3.960 0.001 0.000 0.174 212 G C -0.530 174.263 174.900 -0.177 0.000 1.025 212 G CA -0.393 44.597 45.100 -0.183 0.000 0.706 212 G HN 0.233 nan 8.290 nan 0.000 0.499 213 K N 0.272 120.578 120.400 -0.157 0.000 2.451 213 K HA 0.153 4.474 4.320 0.001 0.000 0.280 213 K C 1.492 177.949 176.600 -0.239 0.000 1.020 213 K CA -0.209 55.988 56.287 -0.150 0.000 1.008 213 K CB 0.532 32.984 32.500 -0.079 0.000 0.917 213 K HN 0.061 nan 8.250 nan 0.000 0.478 214 K N 2.121 122.307 120.400 -0.356 0.000 2.002 214 K HA -0.093 4.228 4.320 0.001 0.000 0.209 214 K C 1.017 177.300 176.600 -0.528 0.000 1.048 214 K CA 1.615 57.587 56.287 -0.525 0.000 0.930 214 K CB -0.157 31.906 32.500 -0.729 0.000 0.714 214 K HN 0.657 nan 8.250 nan 0.000 0.438 215 H N -1.447 117.634 119.070 0.018 0.000 2.731 215 H HA 0.458 5.015 4.556 0.001 0.000 0.368 215 H C -0.716 174.651 175.328 0.066 0.000 1.168 215 H CA -0.764 55.328 56.048 0.073 0.000 1.181 215 H CB 1.667 31.491 29.762 0.102 0.000 1.743 215 H HN -0.205 nan 8.280 nan 0.000 0.547 216 S N 1.705 117.543 115.700 0.230 0.000 2.745 216 S HA 0.347 4.817 4.470 0.001 0.000 0.283 216 S C -0.153 174.560 174.600 0.189 0.000 1.170 216 S CA -0.545 57.752 58.200 0.162 0.000 1.119 216 S CB -0.025 63.246 63.200 0.118 0.000 1.035 216 S HN 0.366 nan 8.310 nan 0.000 0.483 217 I N 3.882 124.551 120.570 0.165 0.000 2.321 217 I HA 0.440 4.611 4.170 0.001 0.000 0.291 217 I C -0.656 175.510 176.117 0.082 0.000 0.998 217 I CA -0.421 60.964 61.300 0.141 0.000 1.227 217 I CB 1.150 39.202 38.000 0.086 0.000 1.368 217 I HN 0.450 nan 8.210 nan 0.000 0.466 218 I N 7.354 127.968 120.570 0.073 0.000 2.339 218 I HA 0.327 4.498 4.170 0.001 0.000 0.290 218 I C -0.396 175.719 176.117 -0.002 0.000 0.994 218 I CA -0.447 60.866 61.300 0.022 0.000 1.191 218 I CB 1.080 39.090 38.000 0.017 0.000 1.343 218 I HN 0.294 nan 8.210 nan 0.000 0.458 219 I N 7.405 127.960 120.570 -0.024 0.000 2.359 219 I HA 0.371 4.542 4.170 0.001 0.000 0.294 219 I C -0.089 175.974 176.117 -0.090 0.000 0.987 219 I CA -0.742 60.541 61.300 -0.029 0.000 1.225 219 I CB 1.452 39.453 38.000 0.002 0.000 1.366 219 I HN 0.114 nan 8.210 nan 0.000 0.466 220 V N 5.578 125.425 119.914 -0.112 0.000 2.378 220 V HA 0.570 4.691 4.120 0.001 0.000 0.288 220 V C 0.555 176.587 176.094 -0.103 0.000 1.016 220 V CA -0.818 61.363 62.300 -0.198 0.000 0.840 220 V CB 1.564 33.215 31.823 -0.288 0.000 0.994 220 V HN 0.903 nan 8.190 nan 0.000 0.431 221 A N 3.535 126.300 122.820 -0.092 0.000 2.407 221 A HA 0.375 4.696 4.320 0.001 0.000 0.248 221 A C 1.265 178.832 177.584 -0.030 0.000 1.082 221 A CA 0.126 52.144 52.037 -0.032 0.000 0.785 221 A CB 0.273 19.270 19.000 -0.004 0.000 1.020 221 A HN 1.038 nan 8.150 nan 0.000 0.489 222 E N 2.405 122.598 120.200 -0.011 0.000 2.150 222 E HA -0.101 4.250 4.350 0.001 0.000 0.193 222 E C 1.576 178.176 176.600 -0.000 0.000 0.985 222 E CA 1.062 57.463 56.400 0.001 0.000 0.814 222 E CB -0.522 29.181 29.700 0.005 0.000 0.752 222 E HN 0.742 nan 8.360 nan 0.000 0.466 223 G N 1.772 110.558 108.800 -0.025 0.000 2.547 223 G HA2 -0.323 3.638 3.960 0.001 0.000 0.221 223 G HA3 -0.323 3.638 3.960 0.001 0.000 0.221 223 G C 1.706 176.629 174.900 0.039 0.000 1.140 223 G CA 1.575 46.661 45.100 -0.022 0.000 0.760 223 G HN 0.260 nan 8.290 nan 0.000 0.583 224 V N 0.221 120.168 119.914 0.055 0.000 2.427 224 V HA 0.380 4.501 4.120 0.001 0.000 0.248 224 V C 1.477 177.706 176.094 0.226 0.000 1.051 224 V CA 1.354 63.723 62.300 0.115 0.000 1.048 224 V CB -1.035 30.776 31.823 -0.019 0.000 0.666 224 V HN 0.876 nan 8.190 nan 0.000 0.456 225 G N -1.183 107.738 108.800 0.202 0.000 2.337 225 G HA2 0.282 4.243 3.960 0.001 0.000 0.298 225 G HA3 0.282 4.243 3.960 0.001 0.000 0.298 225 G C -0.960 174.105 174.900 0.274 0.000 1.335 225 G CA 0.053 45.352 45.100 0.332 0.000 0.875 225 G HN 0.127 nan 8.290 nan 0.000 0.579 226 S N -0.674 115.186 115.700 0.267 0.000 2.548 226 S HA 0.485 4.956 4.470 0.001 0.000 0.277 226 S C 1.765 176.544 174.600 0.298 0.000 1.315 226 S CA 0.887 59.206 58.200 0.198 0.000 1.050 226 S CB 0.829 64.100 63.200 0.119 0.000 0.918 226 S HN 1.774 nan 8.310 nan 0.000 0.497 227 G N 3.816 112.726 108.800 0.182 0.000 2.402 227 G HA2 -0.130 3.831 3.960 0.001 0.000 0.216 227 G HA3 -0.130 3.831 3.960 0.001 0.000 0.216 227 G C 1.387 176.386 174.900 0.165 0.000 1.162 227 G CA 0.898 46.099 45.100 0.168 0.000 0.777 227 G HN 0.640 nan 8.290 nan 0.000 0.539 228 V N 1.889 121.871 119.914 0.115 0.000 2.220 228 V HA -0.271 3.850 4.120 0.001 0.000 0.250 228 V C 2.681 178.817 176.094 0.069 0.000 1.056 228 V CA 2.513 64.861 62.300 0.080 0.000 1.016 228 V CB -0.548 31.310 31.823 0.058 0.000 0.639 228 V HN 0.343 nan 8.190 nan 0.000 0.446 229 D N -0.657 119.774 120.400 0.052 0.000 2.116 229 D HA -0.186 4.455 4.640 0.001 0.000 0.193 229 D C 1.973 178.219 176.300 -0.090 0.000 0.998 229 D CA 1.512 55.490 54.000 -0.037 0.000 0.836 229 D CB -0.475 40.269 40.800 -0.094 0.000 0.951 229 D HN 0.467 nan 8.370 nan 0.000 0.449 230 F N 1.282 121.241 119.950 0.015 0.000 2.134 230 F HA -0.034 4.494 4.527 0.002 0.000 0.299 230 F C 2.633 178.439 175.800 0.011 0.000 1.097 230 F CA 1.400 59.406 58.000 0.010 0.000 1.264 230 F CB -0.725 38.268 39.000 -0.011 0.000 1.001 230 F HN 0.017 nan 8.300 nan 0.000 0.479 231 G N -0.302 108.605 108.800 0.179 0.000 2.418 231 G HA2 -0.306 3.655 3.960 0.001 0.000 0.217 231 G HA3 -0.306 3.655 3.960 0.001 0.000 0.217 231 G C 1.904 176.839 174.900 0.058 0.000 1.158 231 G CA 1.472 46.635 45.100 0.105 0.000 0.771 231 G HN 0.381 nan 8.290 nan 0.000 0.545 232 R N 0.489 121.009 120.500 0.033 0.000 2.080 232 R HA -0.135 4.206 4.340 0.001 0.000 0.236 232 R C 2.512 178.807 176.300 -0.007 0.000 1.137 232 R CA 2.307 58.411 56.100 0.006 0.000 0.943 232 R CB -1.419 28.876 30.300 -0.009 0.000 0.846 232 R HN 0.625 nan 8.270 nan 0.000 0.431 233 Q N -0.055 119.728 119.800 -0.028 0.000 2.124 233 Q HA -0.000 4.340 4.340 0.001 0.000 0.202 233 Q C 2.319 178.319 176.000 -0.000 0.000 0.977 233 Q CA 1.646 57.429 55.803 -0.032 0.000 0.850 233 Q CB -0.286 28.409 28.738 -0.072 0.000 0.901 233 Q HN 0.661 nan 8.270 nan 0.000 0.429 234 I N 0.517 121.108 120.570 0.035 0.000 2.202 234 I HA -0.296 3.875 4.170 0.001 0.000 0.242 234 I C 2.626 178.742 176.117 -0.001 0.000 1.091 234 I CA 1.193 62.511 61.300 0.031 0.000 1.368 234 I CB -0.294 37.752 38.000 0.077 0.000 1.058 234 I HN 0.283 nan 8.210 nan 0.000 0.410 235 Q N 0.947 120.759 119.800 0.018 0.000 1.985 235 Q HA -0.312 4.028 4.340 0.001 0.000 0.207 235 Q C 2.428 178.416 176.000 -0.020 0.000 0.996 235 Q CA 3.191 59.002 55.803 0.013 0.000 0.851 235 Q CB -0.277 28.475 28.738 0.023 0.000 0.921 235 Q HN 0.567 nan 8.270 nan 0.000 0.418 236 E N 0.252 120.439 120.200 -0.022 0.000 2.035 236 E HA -0.301 4.049 4.350 0.001 0.000 0.204 236 E C 1.914 178.480 176.600 -0.056 0.000 1.025 236 E CA 2.077 58.457 56.400 -0.033 0.000 0.835 236 E CB -1.522 28.160 29.700 -0.029 0.000 0.764 236 E HN 0.652 nan 8.360 nan 0.000 0.457 237 A N 0.493 123.275 122.820 -0.062 0.000 1.873 237 A HA -0.137 4.184 4.320 0.001 0.000 0.218 237 A C 2.749 180.240 177.584 -0.155 0.000 1.193 237 A CA 3.742 55.727 52.037 -0.086 0.000 0.629 237 A CB -0.919 18.042 19.000 -0.066 0.000 0.826 237 A HN 0.850 nan 8.150 nan 0.000 0.447 238 T N -5.291 109.123 114.554 -0.234 0.000 3.039 238 T HA 0.417 4.768 4.350 0.001 0.000 0.250 238 T C 1.492 175.952 174.700 -0.399 0.000 1.052 238 T CA 1.145 62.963 62.100 -0.470 0.000 1.125 238 T CB 0.117 68.423 68.868 -0.935 0.000 0.908 238 T HN 1.830 nan 8.240 nan 0.000 0.473 239 G N 1.252 109.940 108.800 -0.186 0.000 2.132 239 G HA2 -0.162 3.799 3.960 0.001 0.000 0.234 239 G HA3 -0.162 3.799 3.960 0.001 0.000 0.234 239 G C -0.250 174.724 174.900 0.123 0.000 0.989 239 G CA -0.326 44.750 45.100 -0.040 0.000 0.676 239 G HN 0.452 nan 8.290 nan 0.000 0.522 240 F N 1.726 121.645 119.950 -0.052 0.000 2.404 240 F HA 0.434 4.962 4.527 0.001 0.000 0.345 240 F C 1.030 176.806 175.800 -0.040 0.000 1.110 240 F CA -1.753 56.212 58.000 -0.057 0.000 1.130 240 F CB 0.898 39.853 39.000 -0.075 0.000 1.129 240 F HN 0.096 nan 8.300 nan 0.000 0.500 241 E N 1.792 122.071 120.200 0.132 0.000 2.417 241 E HA 0.114 4.465 4.350 0.001 0.000 0.261 241 E C -0.460 176.131 176.600 -0.015 0.000 1.000 241 E CA 0.382 56.819 56.400 0.061 0.000 0.919 241 E CB 0.671 30.423 29.700 0.086 0.000 0.955 241 E HN 0.463 nan 8.360 nan 0.000 0.455 242 T N 4.688 119.234 114.554 -0.012 0.000 2.797 242 T HA 0.404 4.755 4.350 0.001 0.000 0.279 242 T C -0.241 174.419 174.700 -0.068 0.000 0.991 242 T CA -0.911 61.156 62.100 -0.056 0.000 0.979 242 T CB 0.974 69.849 68.868 0.013 0.000 0.943 242 T HN 0.166 nan 8.240 nan 0.000 0.444 243 R N 2.031 122.449 120.500 -0.137 0.000 2.562 243 R HA 0.691 5.032 4.340 0.001 0.000 0.298 243 R C -1.116 175.250 176.300 0.110 0.000 0.961 243 R CA -0.735 55.370 56.100 0.007 0.000 0.881 243 R CB 1.894 32.246 30.300 0.086 0.000 1.159 243 R HN 0.396 nan 8.270 nan 0.000 0.450 244 V N 1.980 121.961 119.914 0.111 0.000 2.555 244 V HA 0.461 4.582 4.120 0.001 0.000 0.302 244 V C 0.005 176.160 176.094 0.102 0.000 1.038 244 V CA -0.524 61.841 62.300 0.109 0.000 0.887 244 V CB 2.224 34.097 31.823 0.084 0.000 0.991 244 V HN 0.700 nan 8.190 nan 0.000 0.434 245 T N 3.858 118.466 114.554 0.090 0.000 2.807 245 T HA 0.528 4.878 4.350 0.001 0.000 0.279 245 T C -0.557 174.172 174.700 0.048 0.000 0.993 245 T CA -0.340 61.796 62.100 0.059 0.000 0.970 245 T CB 1.604 70.497 68.868 0.042 0.000 0.950 245 T HN 0.326 nan 8.240 nan 0.000 0.441 246 V N 5.508 125.448 119.914 0.043 0.000 2.284 246 V HA 0.250 4.371 4.120 0.001 0.000 0.274 246 V C 1.148 177.263 176.094 0.036 0.000 1.023 246 V CA -0.328 61.997 62.300 0.041 0.000 0.808 246 V CB 0.764 32.614 31.823 0.045 0.000 1.035 246 V HN 0.870 nan 8.190 nan 0.000 0.445 247 L N 3.578 124.819 121.223 0.030 0.000 2.056 247 L HA 0.141 4.482 4.340 0.001 0.000 0.207 247 L C 1.829 178.727 176.870 0.047 0.000 1.078 247 L CA 1.629 56.485 54.840 0.026 0.000 0.749 247 L CB -0.520 41.545 42.059 0.011 0.000 0.901 247 L HN 0.909 nan 8.230 nan 0.000 0.433 248 G N -0.615 108.224 108.800 0.065 0.000 2.564 248 G HA2 -0.399 3.562 3.960 0.001 0.000 0.273 248 G HA3 -0.399 3.562 3.960 0.001 0.000 0.273 248 G C 0.256 175.243 174.900 0.146 0.000 1.242 248 G CA 0.656 45.835 45.100 0.132 0.000 0.951 248 G HN 0.402 nan 8.290 nan 0.000 0.564 249 H N -0.033 119.038 119.070 0.002 0.000 2.566 249 H HA 0.137 4.694 4.556 0.002 0.000 0.285 249 H C 2.579 177.905 175.328 -0.003 0.000 1.041 249 H CA 1.037 57.086 56.048 0.001 0.000 1.207 249 H CB -0.312 29.452 29.762 0.004 0.000 1.353 249 H HN 0.358 nan 8.280 nan 0.000 0.604 250 V N 0.283 120.239 119.914 0.070 0.000 2.287 250 V HA -0.342 3.779 4.120 0.001 0.000 0.248 250 V C 2.102 178.188 176.094 -0.013 0.000 1.053 250 V CA 2.030 64.343 62.300 0.023 0.000 1.027 250 V CB -0.384 31.450 31.823 0.017 0.000 0.646 250 V HN 0.520 nan 8.190 nan 0.000 0.447 251 Q N -0.786 118.995 119.800 -0.033 0.000 2.248 251 Q HA -0.202 4.139 4.340 0.001 0.000 0.208 251 Q C 2.367 178.321 176.000 -0.077 0.000 0.984 251 Q CA 1.261 57.029 55.803 -0.058 0.000 0.875 251 Q CB -0.179 28.523 28.738 -0.060 0.000 0.910 251 Q HN 0.511 nan 8.270 nan 0.000 0.433 252 R N -0.318 120.123 120.500 -0.099 0.000 2.200 252 R HA 0.084 4.425 4.340 0.001 0.000 0.208 252 R C 0.922 177.191 176.300 -0.051 0.000 1.033 252 R CA 0.732 56.774 56.100 -0.096 0.000 1.000 252 R CB 0.175 30.386 30.300 -0.148 0.000 0.906 252 R HN 0.169 nan 8.270 nan 0.000 0.462 253 G N -0.826 107.954 108.800 -0.033 0.000 2.705 253 G HA2 0.542 4.503 3.960 0.001 0.000 0.299 253 G HA3 0.542 4.503 3.960 0.001 0.000 0.299 253 G C -0.421 174.460 174.900 -0.031 0.000 1.315 253 G CA 0.049 45.136 45.100 -0.022 0.000 1.045 253 G HN 0.337 nan 8.290 nan 0.000 0.517 254 G N -1.722 107.059 108.800 -0.032 0.000 2.619 254 G HA2 0.282 4.243 3.960 0.001 0.000 0.686 254 G HA3 0.282 4.243 3.960 0.001 0.000 0.686 254 G C -0.037 174.836 174.900 -0.045 0.000 1.256 254 G CA 0.127 45.204 45.100 -0.038 0.000 0.826 254 G HN 1.457 nan 8.290 nan 0.000 0.619 255 S N 1.830 117.504 115.700 -0.044 0.000 2.531 255 S HA 0.609 5.080 4.470 0.001 0.000 0.279 255 S C -1.406 173.175 174.600 -0.032 0.000 1.305 255 S CA -0.497 57.679 58.200 -0.041 0.000 1.058 255 S CB 0.557 63.741 63.200 -0.027 0.000 0.899 255 S HN 0.659 nan 8.310 nan 0.000 0.493 256 P HA 0.153 nan 4.420 nan 0.000 0.271 256 P C 0.165 177.454 177.300 -0.017 0.000 1.216 256 P CA -0.329 62.759 63.100 -0.020 0.000 0.776 256 P CB 0.355 32.049 31.700 -0.009 0.000 0.881 257 T N -0.770 113.764 114.554 -0.032 0.000 2.732 257 T HA 0.336 4.687 4.350 0.001 0.000 0.287 257 T C 1.557 176.254 174.700 -0.005 0.000 0.993 257 T CA 0.085 62.159 62.100 -0.043 0.000 0.966 257 T CB 0.149 68.961 68.868 -0.094 0.000 1.047 257 T HN 0.354 nan 8.240 nan 0.000 0.527 258 A N 0.306 123.119 122.820 -0.011 0.000 1.883 258 A HA 0.058 4.379 4.320 0.001 0.000 0.217 258 A C 2.099 179.794 177.584 0.185 0.000 1.186 258 A CA 1.256 53.326 52.037 0.055 0.000 0.624 258 A CB -1.187 17.835 19.000 0.036 0.000 0.822 258 A HN 0.752 nan 8.150 nan 0.000 0.444 259 F N 0.784 120.694 119.950 -0.066 0.000 2.095 259 F HA -0.148 4.379 4.527 0.001 0.000 0.298 259 F C 2.164 177.924 175.800 -0.067 0.000 1.104 259 F CA 1.207 59.157 58.000 -0.083 0.000 1.232 259 F CB -1.043 37.872 39.000 -0.142 0.000 0.987 259 F HN 0.259 nan 8.300 nan 0.000 0.475 260 D N -0.220 120.251 120.400 0.119 0.000 2.178 260 D HA -0.139 4.502 4.640 0.001 0.000 0.201 260 D C 2.373 178.699 176.300 0.044 0.000 0.980 260 D CA 0.958 54.993 54.000 0.059 0.000 0.842 260 D CB -0.198 40.618 40.800 0.027 0.000 0.948 260 D HN 0.298 nan 8.370 nan 0.000 0.472 261 R N 0.019 120.546 120.500 0.046 0.000 2.119 261 R HA 0.012 4.353 4.340 0.001 0.000 0.222 261 R C 2.364 178.679 176.300 0.025 0.000 1.088 261 R CA 0.319 56.437 56.100 0.031 0.000 0.984 261 R CB -0.046 30.273 30.300 0.032 0.000 0.884 261 R HN 0.051 nan 8.270 nan 0.000 0.447 262 V N 1.184 121.116 119.914 0.031 0.000 2.379 262 V HA -0.184 3.937 4.120 0.001 0.000 0.245 262 V C 2.086 178.173 176.094 -0.012 0.000 1.044 262 V CA 1.273 63.575 62.300 0.004 0.000 1.036 262 V CB -0.338 31.483 31.823 -0.003 0.000 0.664 262 V HN 0.188 nan 8.190 nan 0.000 0.453 263 L N 0.859 122.078 121.223 -0.008 0.000 2.017 263 L HA -0.067 4.273 4.340 0.001 0.000 0.208 263 L C 2.489 179.368 176.870 0.016 0.000 1.073 263 L CA 2.405 57.245 54.840 0.001 0.000 0.745 263 L CB -0.984 41.088 42.059 0.021 0.000 0.894 263 L HN 0.229 nan 8.230 nan 0.000 0.432 264 A N -1.499 121.332 122.820 0.019 0.000 1.883 264 A HA -0.213 4.107 4.320 0.001 0.000 0.217 264 A C 2.382 179.970 177.584 0.006 0.000 1.186 264 A CA 2.148 54.194 52.037 0.015 0.000 0.624 264 A CB -1.020 17.986 19.000 0.010 0.000 0.822 264 A HN 0.538 nan 8.150 nan 0.000 0.444 265 S N -0.483 115.218 115.700 0.000 0.000 2.348 265 S HA -0.175 4.296 4.470 0.001 0.000 0.221 265 S C 2.107 176.701 174.600 -0.009 0.000 1.033 265 S CA 1.545 59.741 58.200 -0.008 0.000 1.010 265 S CB -0.339 62.853 63.200 -0.012 0.000 0.891 265 S HN 0.613 nan 8.310 nan 0.000 0.442 266 R N 0.343 120.838 120.500 -0.009 0.000 2.073 266 R HA -0.027 4.314 4.340 0.001 0.000 0.234 266 R C 2.133 178.433 176.300 0.001 0.000 1.134 266 R CA 1.093 57.187 56.100 -0.009 0.000 0.952 266 R CB -0.541 29.751 30.300 -0.013 0.000 0.850 266 R HN 0.226 nan 8.270 nan 0.000 0.433 267 L N -0.156 121.073 121.223 0.010 0.000 2.046 267 L HA -0.075 4.266 4.340 0.001 0.000 0.208 267 L C 2.408 179.287 176.870 0.015 0.000 1.077 267 L CA 2.028 56.879 54.840 0.019 0.000 0.747 267 L CB -1.274 40.805 42.059 0.035 0.000 0.896 267 L HN 0.317 nan 8.230 nan 0.000 0.432 268 G N -1.429 107.378 108.800 0.011 0.000 2.408 268 G HA2 -0.169 3.792 3.960 0.001 0.000 0.217 268 G HA3 -0.169 3.792 3.960 0.001 0.000 0.217 268 G C 1.664 176.571 174.900 0.010 0.000 1.150 268 G CA 0.793 45.897 45.100 0.008 0.000 0.776 268 G HN 0.500 nan 8.290 nan 0.000 0.542 269 A N 0.513 123.338 122.820 0.008 0.000 1.929 269 A HA 0.131 4.452 4.320 0.001 0.000 0.216 269 A C 2.316 179.910 177.584 0.018 0.000 1.176 269 A CA 1.844 53.890 52.037 0.016 0.000 0.628 269 A CB -0.318 18.683 19.000 0.000 0.000 0.816 269 A HN 0.286 nan 8.150 nan 0.000 0.444 270 R N 0.361 120.865 120.500 0.008 0.000 2.070 270 R HA -0.046 4.295 4.340 0.001 0.000 0.233 270 R C 2.232 178.531 176.300 -0.001 0.000 1.137 270 R CA 1.971 58.072 56.100 0.001 0.000 0.945 270 R CB -0.998 29.301 30.300 -0.003 0.000 0.845 270 R HN 0.382 nan 8.270 nan 0.000 0.430 271 A N -0.289 122.533 122.820 0.002 0.000 1.903 271 A HA -0.196 4.125 4.320 0.001 0.000 0.219 271 A C 2.384 179.970 177.584 0.003 0.000 1.191 271 A CA 2.169 54.206 52.037 0.000 0.000 0.638 271 A CB -0.989 18.014 19.000 0.004 0.000 0.823 271 A HN 0.217 nan 8.150 nan 0.000 0.451 272 V N -0.470 119.453 119.914 0.014 0.000 2.358 272 V HA -0.255 3.866 4.120 0.001 0.000 0.246 272 V C 2.411 178.505 176.094 -0.001 0.000 1.047 272 V CA 2.268 64.581 62.300 0.023 0.000 1.035 272 V CB -0.786 31.071 31.823 0.056 0.000 0.658 272 V HN 0.661 nan 8.190 nan 0.000 0.452 273 E N 0.009 120.203 120.200 -0.009 0.000 2.033 273 E HA -0.259 4.092 4.350 0.001 0.000 0.199 273 E C 2.219 178.793 176.600 -0.043 0.000 1.011 273 E CA 1.871 58.246 56.400 -0.042 0.000 0.815 273 E CB -0.269 29.417 29.700 -0.023 0.000 0.755 273 E HN 0.491 nan 8.360 nan 0.000 0.451 274 L N 0.580 121.786 121.223 -0.030 0.000 1.990 274 L HA -0.262 4.079 4.340 0.001 0.000 0.213 274 L C 2.597 179.450 176.870 -0.028 0.000 1.072 274 L CA 1.083 55.905 54.840 -0.030 0.000 0.755 274 L CB -0.612 41.431 42.059 -0.027 0.000 0.889 274 L HN 0.240 nan 8.230 nan 0.000 0.432 275 L N -0.390 120.821 121.223 -0.020 0.000 2.013 275 L HA -0.277 4.063 4.340 0.001 0.000 0.212 275 L C 2.566 179.419 176.870 -0.028 0.000 1.073 275 L CA 1.419 56.249 54.840 -0.016 0.000 0.753 275 L CB -0.555 41.504 42.059 0.001 0.000 0.890 275 L HN 0.331 nan 8.230 nan 0.000 0.432 276 L N -0.138 121.060 121.223 -0.042 0.000 2.201 276 L HA -0.169 4.172 4.340 0.001 0.000 0.212 276 L C 2.457 179.289 176.870 -0.063 0.000 1.105 276 L CA 1.236 56.039 54.840 -0.062 0.000 0.775 276 L CB -0.588 41.404 42.059 -0.111 0.000 0.913 276 L HN 0.490 nan 8.230 nan 0.000 0.440 277 E N 0.087 120.253 120.200 -0.057 0.000 2.489 277 E HA 0.032 4.383 4.350 0.001 0.000 0.193 277 E C 1.426 178.003 176.600 -0.038 0.000 1.057 277 E CA 0.699 57.070 56.400 -0.048 0.000 0.866 277 E CB 0.326 29.998 29.700 -0.046 0.000 0.916 277 E HN 0.383 nan 8.360 nan 0.000 0.500 278 G N 1.449 110.227 108.800 -0.037 0.000 2.232 278 G HA2 -0.291 3.670 3.960 0.001 0.000 0.226 278 G HA3 -0.291 3.670 3.960 0.001 0.000 0.226 278 G C 0.080 174.962 174.900 -0.030 0.000 0.996 278 G CA 0.082 45.161 45.100 -0.034 0.000 0.626 278 G HN 0.261 nan 8.290 nan 0.000 0.509 279 K N 0.874 121.258 120.400 -0.028 0.000 2.485 279 K HA 0.477 4.798 4.320 0.001 0.000 0.277 279 K C 0.612 177.200 176.600 -0.019 0.000 0.990 279 K CA 0.763 57.035 56.287 -0.023 0.000 0.994 279 K CB 0.822 33.306 32.500 -0.026 0.000 0.906 279 K HN 0.633 nan 8.250 nan 0.000 0.488 280 G N -0.785 108.007 108.800 -0.013 0.000 2.718 280 G HA2 0.481 4.442 3.960 0.001 0.000 0.295 280 G HA3 0.481 4.442 3.960 0.001 0.000 0.295 280 G C 0.083 174.984 174.900 0.002 0.000 1.421 280 G CA -0.292 44.806 45.100 -0.003 0.000 0.902 280 G HN 0.708 nan 8.290 nan 0.000 0.501 281 G N 0.072 108.877 108.800 0.008 0.000 2.176 281 G HA2 -0.205 3.756 3.960 0.001 0.000 0.252 281 G HA3 -0.205 3.756 3.960 0.001 0.000 0.252 281 G C 0.394 175.282 174.900 -0.019 0.000 1.024 281 G CA 0.670 45.771 45.100 0.002 0.000 0.755 281 G HN 0.743 nan 8.290 nan 0.000 0.507 282 R N -0.758 119.720 120.500 -0.037 0.000 2.828 282 R HA 0.799 5.140 4.340 0.001 0.000 0.264 282 R C 0.208 176.448 176.300 -0.100 0.000 1.022 282 R CA -0.147 55.926 56.100 -0.045 0.000 1.021 282 R CB 1.200 31.481 30.300 -0.031 0.000 1.163 282 R HN 0.850 nan 8.270 nan 0.000 0.494 283 C N -0.840 118.413 119.300 -0.079 0.000 2.482 283 C HA 0.706 5.166 4.460 0.001 0.000 0.317 283 C C 0.596 175.597 174.990 0.018 0.000 1.197 283 C CA -0.880 58.065 59.018 -0.122 0.000 1.432 283 C CB 0.649 28.215 27.740 -0.289 0.000 2.062 283 C HN 0.709 nan 8.230 nan 0.000 0.471 284 V N 2.328 122.262 119.914 0.032 0.000 3.262 284 V HA 1.065 5.186 4.120 0.001 0.000 0.313 284 V C 0.469 176.629 176.094 0.110 0.000 1.070 284 V CA 0.626 62.955 62.300 0.047 0.000 1.049 284 V CB 0.883 32.721 31.823 0.025 0.000 1.157 284 V HN 1.918 nan 8.190 nan 0.000 0.454 285 G N 0.061 108.914 108.800 0.088 0.000 2.451 285 G HA2 0.533 4.494 3.960 0.001 0.000 0.292 285 G HA3 0.533 4.494 3.960 0.001 0.000 0.292 285 G C -1.920 173.025 174.900 0.075 0.000 1.427 285 G CA -0.318 44.848 45.100 0.110 0.000 0.792 285 G HN 1.267 nan 8.290 nan 0.000 0.498 286 I N 0.088 120.703 120.570 0.075 0.000 2.410 286 I HA 0.613 4.783 4.170 0.001 0.000 0.286 286 I C -0.761 175.383 176.117 0.045 0.000 1.009 286 I CA -0.519 60.821 61.300 0.067 0.000 1.111 286 I CB 1.480 39.540 38.000 0.100 0.000 1.262 286 I HN 0.454 nan 8.210 nan 0.000 0.443 287 Q N 6.333 126.160 119.800 0.044 0.000 2.304 287 Q HA 0.406 4.747 4.340 0.001 0.000 0.270 287 Q C -0.645 175.374 176.000 0.031 0.000 1.035 287 Q CA -0.796 55.024 55.803 0.029 0.000 0.781 287 Q CB 1.935 30.714 28.738 0.068 0.000 1.261 287 Q HN 0.743 nan 8.270 nan 0.000 0.444 288 N N 2.595 121.309 118.700 0.024 0.000 2.714 288 N HA -0.239 4.502 4.740 0.001 0.000 0.253 288 N C -0.702 174.837 175.510 0.049 0.000 1.024 288 N CA 0.165 53.238 53.050 0.039 0.000 0.726 288 N CB -0.672 37.833 38.487 0.030 0.000 0.908 288 N HN 0.794 nan 8.380 nan 0.000 0.542 289 N N 0.336 119.077 118.700 0.070 0.000 2.699 289 N HA -0.222 4.519 4.740 0.001 0.000 0.256 289 N C -1.079 174.451 175.510 0.032 0.000 0.993 289 N CA 1.581 54.668 53.050 0.062 0.000 0.759 289 N CB -0.339 38.183 38.487 0.058 0.000 0.906 289 N HN 0.636 nan 8.380 nan 0.000 0.541 290 Q N -0.573 119.244 119.800 0.028 0.000 2.340 290 Q HA 0.493 4.834 4.340 0.001 0.000 0.276 290 Q C -0.746 175.260 176.000 0.010 0.000 1.048 290 Q CA -0.675 55.136 55.803 0.013 0.000 0.832 290 Q CB 1.453 30.196 28.738 0.009 0.000 1.373 290 Q HN 0.235 nan 8.270 nan 0.000 0.409 291 L N 2.955 124.177 121.223 -0.001 0.000 2.361 291 L HA 0.458 4.799 4.340 0.001 0.000 0.278 291 L C -0.084 176.767 176.870 -0.032 0.000 1.113 291 L CA -0.529 54.307 54.840 -0.007 0.000 0.849 291 L CB 0.028 42.081 42.059 -0.010 0.000 1.155 291 L HN 0.392 nan 8.230 nan 0.000 0.452 292 V N 0.011 119.895 119.914 -0.049 0.000 3.046 292 V HA 0.758 4.879 4.120 0.001 0.000 0.316 292 V C -1.040 174.949 176.094 -0.176 0.000 1.104 292 V CA -0.800 61.414 62.300 -0.143 0.000 1.006 292 V CB 2.361 34.071 31.823 -0.189 0.000 1.058 292 V HN 0.790 nan 8.190 nan 0.000 0.440 293 D N 0.036 120.261 120.400 -0.293 0.000 2.934 293 D HA 0.478 5.119 4.640 0.001 0.000 0.230 293 D C -1.378 174.712 176.300 -0.350 0.000 1.204 293 D CA -0.368 53.508 54.000 -0.208 0.000 0.873 293 D CB 2.059 42.797 40.800 -0.104 0.000 1.645 293 D HN 0.780 nan 8.370 nan 0.000 0.502 294 H N 0.261 119.329 119.070 -0.003 0.000 2.797 294 H HA 0.290 4.846 4.556 0.001 0.000 0.372 294 H C -0.988 174.333 175.328 -0.010 0.000 1.168 294 H CA -0.573 55.475 56.048 0.001 0.000 1.163 294 H CB 2.394 32.166 29.762 0.017 0.000 1.778 294 H HN 0.567 nan 8.280 nan 0.000 0.551 295 D N 0.401 120.879 120.400 0.131 0.000 2.382 295 D HA 0.058 4.699 4.640 0.001 0.000 0.245 295 D C 1.129 177.466 176.300 0.061 0.000 1.120 295 D CA -0.151 53.886 54.000 0.063 0.000 0.890 295 D CB 0.802 41.633 40.800 0.051 0.000 1.201 295 D HN 0.395 nan 8.370 nan 0.000 0.433 296 I N 3.135 123.718 120.570 0.021 0.000 2.179 296 I HA -0.209 3.962 4.170 0.001 0.000 0.242 296 I C 2.375 178.524 176.117 0.054 0.000 1.088 296 I CA 1.274 62.583 61.300 0.015 0.000 1.357 296 I CB -0.395 37.578 38.000 -0.045 0.000 1.051 296 I HN 0.593 nan 8.210 nan 0.000 0.409 297 A N 0.361 123.207 122.820 0.043 0.000 1.940 297 A HA -0.282 4.039 4.320 0.001 0.000 0.219 297 A C 2.256 179.860 177.584 0.035 0.000 1.176 297 A CA 2.133 54.195 52.037 0.041 0.000 0.631 297 A CB -0.676 18.343 19.000 0.032 0.000 0.814 297 A HN 0.478 nan 8.150 nan 0.000 0.446 298 E N -0.041 120.180 120.200 0.035 0.000 2.058 298 E HA -0.122 4.229 4.350 0.001 0.000 0.194 298 E C 2.111 178.715 176.600 0.007 0.000 0.997 298 E CA 1.540 57.955 56.400 0.026 0.000 0.801 298 E CB -0.369 29.358 29.700 0.045 0.000 0.746 298 E HN 0.518 nan 8.360 nan 0.000 0.450 299 A N 0.662 123.492 122.820 0.016 0.000 1.865 299 A HA -0.192 4.129 4.320 0.001 0.000 0.217 299 A C 2.237 179.827 177.584 0.009 0.000 1.191 299 A CA 1.626 53.650 52.037 -0.021 0.000 0.623 299 A CB -0.949 18.083 19.000 0.054 0.000 0.826 299 A HN 0.364 nan 8.150 nan 0.000 0.444 300 L N -0.563 120.694 121.223 0.057 0.000 2.450 300 L HA -0.054 4.287 4.340 0.001 0.000 0.224 300 L C 1.794 178.673 176.870 0.015 0.000 1.149 300 L CA 0.139 55.009 54.840 0.049 0.000 0.816 300 L CB -0.746 41.359 42.059 0.078 0.000 0.932 300 L HN 0.487 nan 8.230 nan 0.000 0.449 304 K N -0.156 120.225 120.400 -0.031 0.000 2.267 304 K HA 0.482 4.803 4.320 0.001 0.000 0.246 304 K C -0.863 175.726 176.600 -0.018 0.000 0.954 304 K CA -0.606 55.672 56.287 -0.016 0.000 0.824 304 K CB 1.121 33.607 32.500 -0.023 0.000 1.167 304 K HN 0.708 nan 8.250 nan 0.000 0.431 305 H N 0.840 119.874 119.070 -0.059 0.000 2.722 305 H HA 0.478 5.035 4.556 0.001 0.000 0.328 305 H C 0.343 175.642 175.328 -0.048 0.000 1.067 305 H CA 1.019 57.029 56.048 -0.064 0.000 1.447 305 H CB 0.870 30.594 29.762 -0.062 0.000 1.469 305 H HN 0.856 nan 8.280 nan 0.000 0.544 306 T N 3.166 117.270 114.554 -0.750 0.000 2.916 306 T HA 0.561 4.912 4.350 0.001 0.000 0.292 306 T C -0.144 174.251 174.700 -0.508 0.000 1.055 306 T CA -0.877 60.950 62.100 -0.454 0.000 1.009 306 T CB 1.243 69.977 68.868 -0.224 0.000 1.118 306 T HN 0.574 nan 8.240 nan 0.000 0.497 307 I N -1.389 119.054 120.570 -0.211 0.000 2.707 307 I HA 0.587 4.758 4.170 0.001 0.000 0.309 307 I C -0.277 175.825 176.117 -0.025 0.000 1.001 307 I CA -0.943 60.321 61.300 -0.060 0.000 1.129 307 I CB 1.124 39.153 38.000 0.048 0.000 1.308 307 I HN 0.559 nan 8.210 nan 0.000 0.466 308 D N 3.474 123.898 120.400 0.039 0.000 2.338 308 D HA 0.031 4.672 4.640 0.001 0.000 0.255 308 D C 0.585 176.913 176.300 0.046 0.000 1.237 308 D CA 0.068 54.086 54.000 0.031 0.000 0.883 308 D CB 1.142 41.968 40.800 0.044 0.000 1.087 308 D HN 0.558 nan 8.370 nan 0.000 0.485 309 Q N 3.365 123.185 119.800 0.034 0.000 2.167 309 Q HA -0.119 4.222 4.340 0.001 0.000 0.202 309 Q C 1.749 177.804 176.000 0.091 0.000 0.970 309 Q CA 0.583 56.427 55.803 0.069 0.000 0.855 309 Q CB 0.069 28.831 28.738 0.040 0.000 0.911 309 Q HN 0.482 nan 8.270 nan 0.000 0.438 310 R N 0.508 121.037 120.500 0.047 0.000 2.096 310 R HA 0.001 4.342 4.340 0.001 0.000 0.235 310 R C 2.090 178.399 176.300 0.014 0.000 1.127 310 R CA 1.001 57.118 56.100 0.028 0.000 0.968 310 R CB -0.275 30.031 30.300 0.009 0.000 0.861 310 R HN 0.320 nan 8.270 nan 0.000 0.440 311 M N -1.196 118.406 119.600 0.003 0.000 2.132 311 M HA -0.220 4.261 4.480 0.001 0.000 0.263 311 M C 1.987 178.294 176.300 0.012 0.000 1.065 311 M CA 1.524 56.798 55.300 -0.043 0.000 1.122 311 M CB -0.406 32.125 32.600 -0.114 0.000 1.365 311 M HN 0.070 nan 8.290 nan 0.000 0.411 312 Y N 0.561 120.840 120.300 -0.035 0.000 2.145 312 Y HA -0.231 4.319 4.550 0.001 0.000 0.286 312 Y C 2.348 178.243 175.900 -0.008 0.000 1.145 312 Y CA 1.813 59.907 58.100 -0.010 0.000 1.148 312 Y CB -0.395 38.072 38.460 0.011 0.000 0.981 312 Y HN 0.195 nan 8.280 nan 0.000 0.507 313 A N -0.298 122.551 122.820 0.049 0.000 1.898 313 A HA -0.170 4.151 4.320 0.001 0.000 0.216 313 A C 2.153 179.692 177.584 -0.076 0.000 1.181 313 A CA 1.593 53.616 52.037 -0.024 0.000 0.620 313 A CB -1.222 17.797 19.000 0.031 0.000 0.819 313 A HN 0.519 nan 8.150 nan 0.000 0.442 314 L N 1.005 122.193 121.223 -0.059 0.000 2.079 314 L HA -0.176 4.165 4.340 0.001 0.000 0.210 314 L C 2.733 179.547 176.870 -0.093 0.000 1.081 314 L CA 2.733 57.533 54.840 -0.067 0.000 0.752 314 L CB -0.701 41.322 42.059 -0.060 0.000 0.896 314 L HN 0.534 nan 8.230 nan 0.000 0.433 315 S N -0.989 114.633 115.700 -0.131 0.000 2.370 315 S HA -0.267 4.203 4.470 0.001 0.000 0.226 315 S C 2.035 176.542 174.600 -0.154 0.000 1.033 315 S CA 1.480 59.592 58.200 -0.148 0.000 1.011 315 S CB -0.627 62.464 63.200 -0.183 0.000 0.852 315 S HN 0.579 nan 8.310 nan 0.000 0.457 316 K N 0.850 121.134 120.400 -0.193 0.000 2.103 316 K HA 0.004 4.325 4.320 0.001 0.000 0.204 316 K C 2.352 178.904 176.600 -0.080 0.000 1.052 316 K CA 1.411 57.612 56.287 -0.143 0.000 0.945 316 K CB -0.183 32.219 32.500 -0.164 0.000 0.722 316 K HN 0.587 nan 8.250 nan 0.000 0.443 317 E N 0.758 120.917 120.200 -0.068 0.000 2.107 317 E HA -0.087 4.263 4.350 0.001 0.000 0.191 317 E C 1.807 178.385 176.600 -0.035 0.000 0.982 317 E CA 0.731 57.106 56.400 -0.042 0.000 0.809 317 E CB 0.089 29.767 29.700 -0.036 0.000 0.756 317 E HN 0.207 nan 8.360 nan 0.000 0.459 318 L N -0.003 121.195 121.223 -0.042 0.000 2.492 318 L HA 0.049 4.390 4.340 0.001 0.000 0.223 318 L C 1.645 178.501 176.870 -0.023 0.000 1.132 318 L CA 0.209 55.030 54.840 -0.031 0.000 0.850 318 L CB 0.257 42.295 42.059 -0.036 0.000 0.966 318 L HN -0.083 nan 8.230 nan 0.000 0.454 319 S N 0.469 116.153 115.700 -0.026 0.000 2.685 319 S HA 0.252 4.723 4.470 0.001 0.000 0.240 319 S C 0.828 175.426 174.600 -0.004 0.000 0.967 319 S CA -0.414 57.778 58.200 -0.012 0.000 1.009 319 S CB -0.498 62.690 63.200 -0.019 0.000 0.776 319 S HN 0.241 nan 8.310 nan 0.000 0.467 320 I N 0.000 120.567 120.570 -0.006 0.000 2.984 320 I HA 0.000 4.171 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