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 1vl2_1_A DATA FIRST_RESID 2 DATA SEQUENCE KEKVVLAYSG GLDTSVILKW LCEKGFDVIA YVANVGQKDD FVAIKEKALK DATA SEQUENCE TGASKVYVED LRREFVTDYI FTALLGNAMY EGRYLLGTAI ARPLIAKRQV DATA SEQUENCE EIAEKEGAQY VAHGATGKGN DQVRFELTYA ALNPNLKVIS PWKDPEFLAK DATA SEQUENCE FKXXTDLINY AMEKGIPIKV SKKRPYSEDE NLMHISHEAG KLEDPAHIPD DATA SEQUENCE EDVFTWTVSP KDAPDEETLL EIHFENGIPV KVVNLKDGTE KTDPLELFEY DATA SEQUENCE LNEVGAKNGV GRLDMVENRF IGIKSRGVYE TPGATILWIA HRDLEGITMD DATA SEQUENCE KEVMHLRDML APKFAELIYN GFWFSPEMEF LLAAFRKAQE NVTGKVTVSI DATA SEQUENCE YKGNVMPVAR YSPYSLYNPX XXXXXXXGGF DATDSKGFIN IHALRLKVHQ DATA SEQUENCE LVKKGYQR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.630 176.600 0.050 0.000 0.988 2 K CA 0.000 56.290 56.287 0.005 0.000 0.838 2 K CB 0.000 32.503 32.500 0.005 0.000 1.064 3 E N 2.122 122.358 120.200 0.060 0.000 2.223 3 E HA 0.216 4.566 4.350 -0.001 0.000 0.282 3 E C -0.530 176.244 176.600 0.289 0.000 1.046 3 E CA -0.229 56.295 56.400 0.207 0.000 0.857 3 E CB 1.319 31.145 29.700 0.210 0.000 1.055 3 E HN 0.260 nan 8.360 nan 0.000 0.409 4 K N 1.980 122.533 120.400 0.256 0.000 2.213 4 K HA 0.355 4.675 4.320 -0.001 0.000 0.270 4 K C -0.966 175.729 176.600 0.158 0.000 1.002 4 K CA -0.542 55.847 56.287 0.171 0.000 0.868 4 K CB 1.548 34.109 32.500 0.102 0.000 1.093 4 K HN 0.216 nan 8.250 nan 0.000 0.454 5 V N 4.884 124.822 119.914 0.040 0.000 2.555 5 V HA 0.439 4.559 4.120 -0.001 0.000 0.302 5 V C -1.070 174.991 176.094 -0.055 0.000 1.038 5 V CA -0.707 61.550 62.300 -0.073 0.000 0.887 5 V CB 1.968 33.569 31.823 -0.370 0.000 0.991 5 V HN 0.473 nan 8.190 nan 0.000 0.434 6 V N 7.725 127.599 119.914 -0.067 0.000 2.348 6 V HA 0.383 4.502 4.120 -0.001 0.000 0.270 6 V C -0.109 175.970 176.094 -0.024 0.000 1.037 6 V CA -0.434 61.837 62.300 -0.048 0.000 0.872 6 V CB 1.088 32.842 31.823 -0.115 0.000 1.002 6 V HN 0.731 nan 8.190 nan 0.000 0.464 7 L N 5.527 126.768 121.223 0.031 0.000 2.275 7 L HA 0.778 5.118 4.340 -0.001 0.000 0.288 7 L C 0.655 177.637 176.870 0.187 0.000 1.046 7 L CA -0.152 54.718 54.840 0.051 0.000 0.805 7 L CB 1.243 43.316 42.059 0.023 0.000 1.193 7 L HN 0.679 nan 8.230 nan 0.000 0.426 8 A N 5.099 128.033 122.820 0.189 0.000 2.473 8 A HA 0.195 4.515 4.320 -0.001 0.000 0.282 8 A C -1.089 176.590 177.584 0.157 0.000 1.163 8 A CA 0.064 52.237 52.037 0.226 0.000 0.827 8 A CB -0.890 18.254 19.000 0.241 0.000 1.098 8 A HN 0.676 nan 8.150 nan 0.000 0.515 9 Y N 3.232 123.527 120.300 -0.008 0.000 2.328 9 Y HA 0.399 4.948 4.550 -0.002 0.000 0.337 9 Y C 1.127 177.021 175.900 -0.010 0.000 0.966 9 Y CA -0.471 57.630 58.100 0.001 0.000 1.136 9 Y CB 1.810 40.285 38.460 0.026 0.000 1.170 9 Y HN 0.640 nan 8.280 nan 0.000 0.470 10 S N 2.300 117.654 115.700 -0.577 0.000 2.497 10 S HA 0.304 4.773 4.470 -0.001 0.000 0.218 10 S C 1.440 175.694 174.600 -0.576 0.000 1.023 10 S CA 0.414 58.366 58.200 -0.413 0.000 0.913 10 S CB 0.138 63.204 63.200 -0.223 0.000 0.800 10 S HN 1.605 nan 8.310 nan 0.000 0.505 11 G N 0.539 108.663 108.800 -1.128 0.000 2.194 11 G HA2 -0.087 3.872 3.960 -0.001 0.000 0.236 11 G HA3 -0.087 3.872 3.960 -0.001 0.000 0.236 11 G C 0.506 175.241 174.900 -0.273 0.000 0.987 11 G CA -0.050 44.651 45.100 -0.665 0.000 0.635 11 G HN 1.051 nan 8.290 nan 0.000 0.520 12 G N -0.815 107.838 108.800 -0.246 0.000 2.563 12 G HA2 0.583 4.542 3.960 -0.001 0.000 0.283 12 G HA3 0.583 4.542 3.960 -0.001 0.000 0.283 12 G C 1.150 176.034 174.900 -0.026 0.000 1.309 12 G CA 0.142 45.182 45.100 -0.100 0.000 1.022 12 G HN 0.832 nan 8.290 nan 0.000 0.501 13 L N -0.616 120.613 121.223 0.010 0.000 2.027 13 L HA 0.005 4.344 4.340 -0.001 0.000 0.206 13 L C 2.255 179.161 176.870 0.061 0.000 1.074 13 L CA 2.248 57.115 54.840 0.045 0.000 0.745 13 L CB -0.598 41.488 42.059 0.044 0.000 0.898 13 L HN 0.502 nan 8.230 nan 0.000 0.433 14 D N -0.742 119.709 120.400 0.086 0.000 2.092 14 D HA -0.199 4.441 4.640 -0.001 0.000 0.193 14 D C 2.214 178.547 176.300 0.055 0.000 0.994 14 D CA 2.247 56.329 54.000 0.137 0.000 0.828 14 D CB -0.585 40.394 40.800 0.299 0.000 0.963 14 D HN 0.554 nan 8.370 nan 0.000 0.450 15 T N -2.204 112.387 114.554 0.061 0.000 2.995 15 T HA -0.012 4.337 4.350 -0.001 0.000 0.269 15 T C 2.011 176.890 174.700 0.298 0.000 1.091 15 T CA 1.084 63.254 62.100 0.117 0.000 1.128 15 T CB -0.178 68.743 68.868 0.089 0.000 0.891 15 T HN -0.095 nan 8.240 nan 0.000 0.492 16 S N 1.123 116.997 115.700 0.290 0.000 2.371 16 S HA 0.008 4.477 4.470 -0.001 0.000 0.224 16 S C 2.200 176.923 174.600 0.205 0.000 1.029 16 S CA 0.874 59.277 58.200 0.338 0.000 0.978 16 S CB -0.504 62.855 63.200 0.264 0.000 0.833 16 S HN 0.389 nan 8.310 nan 0.000 0.466 17 V N 2.273 122.270 119.914 0.139 0.000 2.343 17 V HA -0.169 3.951 4.120 -0.001 0.000 0.247 17 V C 2.047 178.224 176.094 0.138 0.000 1.051 17 V CA 1.535 63.910 62.300 0.124 0.000 1.036 17 V CB -0.664 31.064 31.823 -0.158 0.000 0.654 17 V HN 0.447 nan 8.190 nan 0.000 0.451 18 I N -0.765 119.827 120.570 0.037 0.000 2.315 18 I HA -0.245 3.925 4.170 -0.001 0.000 0.248 18 I C 2.375 178.586 176.117 0.157 0.000 1.117 18 I CA 1.350 62.663 61.300 0.023 0.000 1.404 18 I CB -0.261 37.601 38.000 -0.230 0.000 1.071 18 I HN 0.280 nan 8.210 nan 0.000 0.419 19 L N 0.610 121.907 121.223 0.122 0.000 1.989 19 L HA -0.260 4.079 4.340 -0.001 0.000 0.211 19 L C 2.734 179.684 176.870 0.133 0.000 1.071 19 L CA 1.600 56.480 54.840 0.068 0.000 0.749 19 L CB -0.318 41.712 42.059 -0.048 0.000 0.890 19 L HN 0.175 nan 8.230 nan 0.000 0.431 20 K N -0.400 120.123 120.400 0.205 0.000 2.009 20 K HA -0.278 4.042 4.320 -0.001 0.000 0.210 20 K C 1.841 178.648 176.600 0.345 0.000 1.049 20 K CA 1.990 58.428 56.287 0.252 0.000 0.929 20 K CB -0.895 31.803 32.500 0.331 0.000 0.714 20 K HN 0.465 nan 8.250 nan 0.000 0.440 21 W N 1.554 123.001 121.300 0.245 0.000 2.342 21 W HA -0.177 4.482 4.660 -0.002 0.000 0.297 21 W C 1.829 178.446 176.519 0.163 0.000 1.213 21 W CA 1.565 59.046 57.345 0.228 0.000 1.251 21 W CB -0.263 29.310 29.460 0.188 0.000 1.136 21 W HN 0.035 nan 8.180 nan 0.000 0.526 22 L N -0.849 120.546 121.223 0.287 0.000 2.179 22 L HA -0.213 4.126 4.340 -0.001 0.000 0.208 22 L C 2.468 179.436 176.870 0.163 0.000 1.096 22 L CA 1.004 55.949 54.840 0.174 0.000 0.779 22 L CB -1.020 41.089 42.059 0.083 0.000 0.922 22 L HN -0.004 nan 8.230 nan 0.000 0.443 23 C N -0.124 119.244 119.300 0.112 0.000 2.413 23 C HA -0.131 4.329 4.460 -0.001 0.000 0.276 23 C C 2.650 177.641 174.990 0.000 0.000 1.236 23 C CA 0.477 59.530 59.018 0.059 0.000 1.735 23 C CB -0.702 27.069 27.740 0.052 0.000 2.031 23 C HN 0.492 nan 8.230 nan 0.000 0.474 24 E N 0.892 121.092 120.200 0.001 0.000 2.204 24 E HA -0.130 4.220 4.350 -0.001 0.000 0.194 24 E C 1.829 178.331 176.600 -0.164 0.000 0.989 24 E CA 0.858 57.228 56.400 -0.051 0.000 0.824 24 E CB -0.303 29.409 29.700 0.021 0.000 0.756 24 E HN 0.668 nan 8.360 nan 0.000 0.477 25 K N -0.502 119.747 120.400 -0.253 0.000 2.487 25 K HA 0.059 4.379 4.320 -0.001 0.000 0.192 25 K C 0.898 177.265 176.600 -0.389 0.000 1.027 25 K CA 0.507 56.584 56.287 -0.351 0.000 1.054 25 K CB 0.538 32.763 32.500 -0.459 0.000 0.824 25 K HN 0.198 nan 8.250 nan 0.000 0.510 26 G N 1.039 109.673 108.800 -0.277 0.000 2.144 26 G HA2 -0.227 3.733 3.960 -0.001 0.000 0.218 26 G HA3 -0.227 3.733 3.960 -0.001 0.000 0.218 26 G C -0.151 174.552 174.900 -0.328 0.000 0.988 26 G CA -0.572 44.350 45.100 -0.296 0.000 0.659 26 G HN 0.128 nan 8.290 nan 0.000 0.522 27 F N 1.189 121.059 119.950 -0.133 0.000 2.389 27 F HA 0.501 5.027 4.527 -0.002 0.000 0.337 27 F C 0.748 176.505 175.800 -0.071 0.000 1.112 27 F CA -0.729 57.201 58.000 -0.116 0.000 1.192 27 F CB 0.985 39.891 39.000 -0.156 0.000 1.185 27 F HN 0.012 nan 8.300 nan 0.000 0.552 28 D N 2.610 123.108 120.400 0.163 0.000 2.352 28 D HA 0.225 4.865 4.640 -0.001 0.000 0.245 28 D C -0.895 175.462 176.300 0.096 0.000 1.224 28 D CA 0.031 54.089 54.000 0.098 0.000 0.879 28 D CB 0.493 41.339 40.800 0.077 0.000 1.057 28 D HN 0.142 nan 8.370 nan 0.000 0.491 29 V N 5.661 125.611 119.914 0.060 0.000 2.407 29 V HA 0.319 4.439 4.120 -0.001 0.000 0.278 29 V C 0.720 176.830 176.094 0.026 0.000 1.037 29 V CA -0.770 61.543 62.300 0.023 0.000 0.900 29 V CB 1.251 33.072 31.823 -0.003 0.000 0.983 29 V HN 0.417 nan 8.190 nan 0.000 0.459 30 I N 4.227 124.822 120.570 0.042 0.000 2.315 30 I HA 0.542 4.711 4.170 -0.001 0.000 0.291 30 I C 0.663 176.838 176.117 0.097 0.000 1.006 30 I CA -0.179 61.177 61.300 0.093 0.000 1.265 30 I CB 1.438 39.516 38.000 0.129 0.000 1.387 30 I HN 0.691 nan 8.210 nan 0.000 0.475 31 A N 6.879 129.755 122.820 0.094 0.000 2.309 31 A HA 0.364 4.684 4.320 -0.001 0.000 0.290 31 A C -1.025 176.721 177.584 0.271 0.000 1.206 31 A CA -0.164 51.932 52.037 0.098 0.000 0.850 31 A CB 0.117 19.059 19.000 -0.097 0.000 1.118 31 A HN 0.621 nan 8.150 nan 0.000 0.523 32 Y N 3.216 123.611 120.300 0.159 0.000 2.334 32 Y HA 0.556 5.105 4.550 -0.001 0.000 0.336 32 Y C -1.183 174.820 175.900 0.172 0.000 0.960 32 Y CA -1.226 56.962 58.100 0.147 0.000 1.164 32 Y CB 1.377 39.864 38.460 0.046 0.000 1.155 32 Y HN 0.359 nan 8.280 nan 0.000 0.478 33 V N 6.592 126.422 119.914 -0.141 0.000 2.350 33 V HA 0.707 4.826 4.120 -0.001 0.000 0.285 33 V C -0.170 175.702 176.094 -0.371 0.000 1.014 33 V CA -0.655 61.531 62.300 -0.189 0.000 0.831 33 V CB 0.927 32.803 31.823 0.089 0.000 1.000 33 V HN 0.981 nan 8.190 nan 0.000 0.433 34 A N 4.003 126.514 122.820 -0.514 0.000 2.252 34 A HA 0.564 4.883 4.320 -0.001 0.000 0.309 34 A C 0.110 177.531 177.584 -0.272 0.000 1.285 34 A CA -0.407 51.388 52.037 -0.402 0.000 0.900 34 A CB 0.187 18.934 19.000 -0.423 0.000 1.157 34 A HN 0.733 nan 8.150 nan 0.000 0.536 35 N N 2.721 121.209 118.700 -0.353 0.000 2.469 35 N HA 0.226 4.966 4.740 -0.001 0.000 0.239 35 N C 0.152 175.542 175.510 -0.199 0.000 1.053 35 N CA -0.168 52.644 53.050 -0.397 0.000 0.937 35 N CB 0.965 38.986 38.487 -0.776 0.000 1.163 35 N HN 0.571 nan 8.380 nan 0.000 0.509 36 V N 1.079 120.910 119.914 -0.139 0.000 3.121 36 V HA 0.573 4.692 4.120 -0.001 0.000 0.344 36 V C 1.128 177.226 176.094 0.006 0.000 1.390 36 V CA 0.089 62.278 62.300 -0.185 0.000 1.177 36 V CB -0.136 31.373 31.823 -0.525 0.000 1.163 36 V HN 0.623 nan 8.190 nan 0.000 0.484 37 G N 0.246 109.093 108.800 0.078 0.000 2.184 37 G HA2 -0.202 3.758 3.960 -0.001 0.000 0.206 37 G HA3 -0.202 3.758 3.960 -0.001 0.000 0.206 37 G C 0.187 175.131 174.900 0.074 0.000 0.995 37 G CA 0.023 45.196 45.100 0.122 0.000 0.651 37 G HN 0.978 nan 8.290 nan 0.000 0.511 38 Q N 0.484 120.336 119.800 0.087 0.000 2.395 38 Q HA 0.330 4.670 4.340 -0.001 0.000 0.271 38 Q C -0.374 175.602 176.000 -0.040 0.000 1.026 38 Q CA 0.080 55.883 55.803 -0.000 0.000 0.900 38 Q CB 0.825 29.560 28.738 -0.006 0.000 1.266 38 Q HN 0.077 nan 8.270 nan 0.000 0.430 39 K N 2.935 123.252 120.400 -0.138 0.000 2.758 39 K HA 0.278 4.597 4.320 -0.001 0.000 0.250 39 K C -1.078 175.383 176.600 -0.232 0.000 1.268 39 K CA -0.119 56.076 56.287 -0.154 0.000 1.228 39 K CB -0.170 32.234 32.500 -0.160 0.000 1.715 39 K HN 0.509 nan 8.250 nan 0.000 0.334 40 D N 0.168 120.317 120.400 -0.418 0.000 2.272 40 D HA 0.056 4.695 4.640 -0.001 0.000 0.247 40 D C -0.428 175.424 176.300 -0.747 0.000 0.990 40 D CA -0.460 53.184 54.000 -0.594 0.000 0.931 40 D CB 1.328 41.695 40.800 -0.722 0.000 1.195 40 D HN 0.045 nan 8.370 nan 0.000 0.477 41 D N 1.161 121.273 120.400 -0.479 0.000 2.453 41 D HA 0.047 4.687 4.640 -0.001 0.000 0.223 41 D C 0.449 176.563 176.300 -0.309 0.000 1.183 41 D CA -0.297 53.516 54.000 -0.311 0.000 0.933 41 D CB -0.156 40.554 40.800 -0.149 0.000 1.038 41 D HN 0.153 nan 8.370 nan 0.000 0.513 42 F N 2.075 122.021 119.950 -0.007 0.000 2.293 42 F HA -0.134 4.393 4.527 0.000 0.000 0.300 42 F C 2.348 178.159 175.800 0.019 0.000 1.086 42 F CA 0.214 58.215 58.000 0.003 0.000 1.375 42 F CB -0.444 38.556 39.000 0.000 0.000 1.045 42 F HN 0.265 nan 8.300 nan 0.000 0.516 43 V N 0.144 120.147 119.914 0.149 0.000 2.261 43 V HA -0.304 3.815 4.120 -0.001 0.000 0.246 43 V C 2.651 178.786 176.094 0.068 0.000 1.047 43 V CA 1.866 64.224 62.300 0.097 0.000 1.015 43 V CB -1.376 30.486 31.823 0.066 0.000 0.642 43 V HN 0.352 nan 8.190 nan 0.000 0.446 44 A N -0.264 122.577 122.820 0.034 0.000 1.940 44 A HA -0.193 4.127 4.320 -0.001 0.000 0.219 44 A C 2.181 179.799 177.584 0.057 0.000 1.176 44 A CA 2.001 54.054 52.037 0.026 0.000 0.631 44 A CB -0.591 18.404 19.000 -0.008 0.000 0.814 44 A HN 0.530 nan 8.150 nan 0.000 0.446 45 I N -0.631 119.979 120.570 0.067 0.000 2.252 45 I HA -0.252 3.917 4.170 -0.001 0.000 0.245 45 I C 2.536 178.792 176.117 0.232 0.000 1.102 45 I CA 1.835 63.220 61.300 0.142 0.000 1.385 45 I CB -0.212 37.854 38.000 0.110 0.000 1.064 45 I HN 0.391 nan 8.210 nan 0.000 0.414 46 K N 1.271 121.780 120.400 0.182 0.000 2.057 46 K HA -0.233 4.086 4.320 -0.001 0.000 0.207 46 K C 2.247 178.901 176.600 0.090 0.000 1.049 46 K CA 1.968 58.341 56.287 0.144 0.000 0.931 46 K CB -0.105 32.464 32.500 0.114 0.000 0.714 46 K HN 0.350 nan 8.250 nan 0.000 0.440 47 E N 1.814 122.061 120.200 0.077 0.000 2.077 47 E HA -0.236 4.113 4.350 -0.001 0.000 0.193 47 E C 1.814 178.445 176.600 0.051 0.000 0.989 47 E CA 1.734 58.163 56.400 0.049 0.000 0.800 47 E CB -0.545 nan 29.700 nan 0.000 0.746 47 E HN 0.511 nan 8.360 nan 0.000 0.452 48 K N -0.228 120.224 120.400 0.087 0.000 2.063 48 K HA -0.025 4.295 4.320 -0.001 0.000 0.208 48 K C 2.497 179.141 176.600 0.074 0.000 1.048 48 K CA 1.199 57.550 56.287 0.106 0.000 0.928 48 K CB -0.366 32.231 32.500 0.162 0.000 0.713 48 K HN 0.337 nan 8.250 nan 0.000 0.442 49 A N 1.289 124.133 122.820 0.040 0.000 1.883 49 A HA -0.157 4.162 4.320 -0.001 0.000 0.217 49 A C 2.120 179.622 177.584 -0.137 0.000 1.186 49 A CA 1.557 53.453 52.037 -0.235 0.000 0.624 49 A CB -0.682 18.140 19.000 -0.297 0.000 0.822 49 A HN 0.322 nan 8.150 nan 0.000 0.444 50 L N -0.916 120.275 121.223 -0.054 0.000 2.056 50 L HA -0.159 4.181 4.340 -0.001 0.000 0.207 50 L C 2.586 179.443 176.870 -0.022 0.000 1.078 50 L CA 1.851 56.671 54.840 -0.034 0.000 0.749 50 L CB -0.427 41.623 42.059 -0.014 0.000 0.901 50 L HN 0.421 nan 8.230 nan 0.000 0.433 51 K N -0.290 120.106 120.400 -0.007 0.000 2.152 51 K HA -0.151 4.168 4.320 -0.001 0.000 0.206 51 K C 1.789 178.387 176.600 -0.003 0.000 1.048 51 K CA 1.599 57.886 56.287 0.000 0.000 0.933 51 K CB 0.026 32.534 32.500 0.014 0.000 0.721 51 K HN 0.173 nan 8.250 nan 0.000 0.447 52 T N -1.350 113.198 114.554 -0.011 0.000 3.067 52 T HA 0.118 4.468 4.350 -0.001 0.000 0.257 52 T C 0.949 175.640 174.700 -0.014 0.000 1.105 52 T CA 0.834 62.932 62.100 -0.004 0.000 1.104 52 T CB 0.532 69.402 68.868 0.004 0.000 0.925 52 T HN 0.549 nan 8.240 nan 0.000 0.498 53 G N 0.771 109.551 108.800 -0.034 0.000 2.318 53 G HA2 0.081 4.041 3.960 -0.001 0.000 0.172 53 G HA3 0.081 4.041 3.960 -0.001 0.000 0.172 53 G C 0.257 175.137 174.900 -0.034 0.000 1.002 53 G CA -0.271 44.816 45.100 -0.023 0.000 0.697 53 G HN 0.716 nan 8.290 nan 0.000 0.483 54 A N 1.022 123.799 122.820 -0.071 0.000 2.498 54 A HA 0.606 4.925 4.320 -0.001 0.000 0.239 54 A C 1.780 179.345 177.584 -0.031 0.000 1.068 54 A CA 1.311 53.308 52.037 -0.068 0.000 0.766 54 A CB 0.407 19.328 19.000 -0.130 0.000 1.003 54 A HN 1.551 nan 8.150 nan 0.000 0.497 55 S N 1.256 116.952 115.700 -0.008 0.000 2.414 55 S HA 0.081 4.551 4.470 -0.001 0.000 0.227 55 S C 0.648 175.248 174.600 0.001 0.000 1.022 55 S CA 1.178 59.379 58.200 0.002 0.000 0.958 55 S CB -0.078 63.132 63.200 0.017 0.000 0.797 55 S HN 0.824 nan 8.310 nan 0.000 0.493 56 K N -0.179 120.229 120.400 0.012 0.000 2.562 56 K HA 0.561 4.880 4.320 -0.001 0.000 0.267 56 K C -2.321 174.303 176.600 0.041 0.000 0.938 56 K CA -0.676 55.615 56.287 0.007 0.000 0.840 56 K CB 2.326 34.838 32.500 0.020 0.000 1.390 56 K HN 0.037 nan 8.250 nan 0.000 0.428 57 V N 3.335 123.254 119.914 0.008 0.000 2.588 57 V HA 0.432 4.552 4.120 -0.001 0.000 0.304 57 V C -1.487 174.636 176.094 0.047 0.000 1.042 57 V CA -0.776 61.571 62.300 0.078 0.000 0.877 57 V CB 1.431 33.288 31.823 0.057 0.000 0.996 57 V HN 0.638 nan 8.190 nan 0.000 0.425 58 Y N 2.972 123.332 120.300 0.101 0.000 2.331 58 Y HA 0.581 5.130 4.550 -0.001 0.000 0.338 58 Y C 0.082 176.047 175.900 0.108 0.000 0.976 58 Y CA -0.717 57.448 58.100 0.109 0.000 1.137 58 Y CB 2.013 40.567 38.460 0.156 0.000 1.172 58 Y HN 0.372 nan 8.280 nan 0.000 0.478 59 V N 4.838 124.846 119.914 0.157 0.000 2.311 59 V HA 0.314 4.433 4.120 -0.001 0.000 0.275 59 V C -0.423 175.675 176.094 0.007 0.000 1.022 59 V CA -0.805 61.519 62.300 0.040 0.000 0.830 59 V CB 0.937 32.752 31.823 -0.012 0.000 1.012 59 V HN 0.591 nan 8.190 nan 0.000 0.452 60 E N 2.822 123.021 120.200 -0.003 0.000 2.133 60 E HA 0.267 4.616 4.350 -0.001 0.000 0.274 60 E C -0.750 175.791 176.600 -0.099 0.000 0.930 60 E CA -0.583 55.833 56.400 0.027 0.000 0.770 60 E CB 2.089 31.889 29.700 0.167 0.000 1.104 60 E HN 0.571 nan 8.360 nan 0.000 0.403 61 D N 3.971 124.318 120.400 -0.088 0.000 2.422 61 D HA 0.099 4.739 4.640 -0.001 0.000 0.227 61 D C 0.281 176.548 176.300 -0.056 0.000 1.190 61 D CA -0.155 53.779 54.000 -0.109 0.000 0.905 61 D CB 0.265 41.019 40.800 -0.077 0.000 1.034 61 D HN 0.378 nan 8.370 nan 0.000 0.507 62 L N 3.481 124.660 121.223 -0.074 0.000 2.667 62 L HA 0.241 4.581 4.340 -0.001 0.000 0.232 62 L C 2.187 179.057 176.870 0.000 0.000 1.138 62 L CA -0.263 54.548 54.840 -0.048 0.000 0.921 62 L CB 0.211 42.205 42.059 -0.108 0.000 1.180 62 L HN 0.174 nan 8.230 nan 0.000 0.487 63 R N 0.492 121.005 120.500 0.021 0.000 2.073 63 R HA -0.149 4.190 4.340 -0.001 0.000 0.234 63 R C 2.281 178.623 176.300 0.071 0.000 1.134 63 R CA 1.349 57.506 56.100 0.096 0.000 0.952 63 R CB -0.225 30.126 30.300 0.084 0.000 0.850 63 R HN 0.263 nan 8.270 nan 0.000 0.433 64 R N 1.249 121.768 120.500 0.032 0.000 2.073 64 R HA -0.188 4.151 4.340 -0.001 0.000 0.234 64 R C 2.123 178.415 176.300 -0.013 0.000 1.134 64 R CA 1.880 57.979 56.100 -0.002 0.000 0.952 64 R CB -0.115 30.194 30.300 0.015 0.000 0.850 64 R HN 0.256 nan 8.270 nan 0.000 0.433 65 E N -0.461 119.765 120.200 0.043 0.000 2.077 65 E HA -0.228 4.121 4.350 -0.001 0.000 0.193 65 E C 1.738 178.442 176.600 0.173 0.000 0.989 65 E CA 1.203 57.663 56.400 0.100 0.000 0.800 65 E CB -0.229 29.542 29.700 0.118 0.000 0.746 65 E HN 0.317 nan 8.360 nan 0.000 0.452 66 F N 1.110 121.009 119.950 -0.086 0.000 2.091 66 F HA -0.237 4.289 4.527 -0.001 0.000 0.299 66 F C 1.989 177.676 175.800 -0.189 0.000 1.103 66 F CA 1.344 59.255 58.000 -0.148 0.000 1.228 66 F CB -0.823 38.049 39.000 -0.213 0.000 0.984 66 F HN -0.093 nan 8.300 nan 0.000 0.477 67 V N 0.344 120.021 119.914 -0.394 0.000 2.237 67 V HA -0.328 3.792 4.120 -0.001 0.000 0.245 67 V C 2.597 178.151 176.094 -0.899 0.000 1.046 67 V CA 2.736 64.528 62.300 -0.847 0.000 1.007 67 V CB -1.502 29.850 31.823 -0.786 0.000 0.638 67 V HN 0.576 nan 8.190 nan 0.000 0.445 68 T N -2.334 111.903 114.554 -0.527 0.000 2.904 68 T HA -0.118 4.231 4.350 -0.001 0.000 0.267 68 T C 1.252 175.916 174.700 -0.060 0.000 1.059 68 T CA 1.569 63.460 62.100 -0.348 0.000 1.137 68 T CB -0.254 68.564 68.868 -0.083 0.000 0.879 68 T HN 0.424 nan 8.240 nan 0.000 0.467 69 D N -0.776 119.638 120.400 0.024 0.000 2.417 69 D HA 0.263 4.902 4.640 -0.001 0.000 0.207 69 D C 0.591 176.809 176.300 -0.136 0.000 1.075 69 D CA 0.188 54.200 54.000 0.020 0.000 0.851 69 D CB 0.277 41.118 40.800 0.068 0.000 0.976 69 D HN 0.473 nan 8.370 nan 0.000 0.505 70 Y N -0.427 119.934 120.300 0.101 0.000 2.886 70 Y HA 0.314 4.864 4.550 -0.001 0.000 0.244 70 Y C 2.015 178.001 175.900 0.144 0.000 1.017 70 Y CA -0.280 57.902 58.100 0.136 0.000 1.389 70 Y CB -0.062 38.355 38.460 -0.072 0.000 1.477 70 Y HN -0.228 nan 8.280 nan 0.000 0.466 71 I N -0.229 120.347 120.570 0.008 0.000 2.163 71 I HA -0.300 3.870 4.170 -0.001 0.000 0.243 71 I C 1.780 178.078 176.117 0.302 0.000 1.085 71 I CA 1.560 62.867 61.300 0.013 0.000 1.347 71 I CB -0.398 37.321 38.000 -0.467 0.000 1.044 71 I HN 0.141 nan 8.210 nan 0.000 0.408 72 F N 1.112 121.067 119.950 0.009 0.000 2.293 72 F HA -0.123 4.403 4.527 -0.001 0.000 0.300 72 F C 2.736 178.539 175.800 0.004 0.000 1.086 72 F CA 1.021 59.016 58.000 -0.008 0.000 1.375 72 F CB -1.860 37.133 39.000 -0.011 0.000 1.045 72 F HN 0.075 nan 8.300 nan 0.000 0.516 73 T N 0.147 114.860 114.554 0.265 0.000 2.737 73 T HA -0.114 4.235 4.350 -0.001 0.000 0.265 73 T C 2.357 177.210 174.700 0.254 0.000 1.038 73 T CA 1.374 63.594 62.100 0.200 0.000 1.144 73 T CB -0.560 68.410 68.868 0.170 0.000 0.866 73 T HN 0.235 nan 8.240 nan 0.000 0.434 74 A N 1.441 124.468 122.820 0.346 0.000 1.940 74 A HA -0.052 4.268 4.320 -0.001 0.000 0.219 74 A C 2.209 179.906 177.584 0.189 0.000 1.176 74 A CA 1.284 53.553 52.037 0.387 0.000 0.631 74 A CB -0.850 18.453 19.000 0.505 0.000 0.814 74 A HN 0.414 nan 8.150 nan 0.000 0.446 75 L N -0.160 120.936 121.223 -0.212 0.000 2.187 75 L HA -0.113 4.227 4.340 -0.001 0.000 0.213 75 L C 2.096 178.605 176.870 -0.601 0.000 1.100 75 L CA 1.475 55.786 54.840 -0.880 0.000 0.765 75 L CB -0.467 41.127 42.059 -0.775 0.000 0.904 75 L HN 0.426 nan 8.230 nan 0.000 0.437 76 L N -0.888 120.197 121.223 -0.229 0.000 2.191 76 L HA -0.098 4.241 4.340 -0.001 0.000 0.212 76 L C 2.111 178.887 176.870 -0.157 0.000 1.103 76 L CA 1.108 55.853 54.840 -0.159 0.000 0.769 76 L CB -0.986 41.051 42.059 -0.037 0.000 0.908 76 L HN 0.481 nan 8.230 nan 0.000 0.438 77 G N -1.697 107.043 108.800 -0.101 0.000 3.233 77 G HA2 -0.023 3.936 3.960 -0.001 0.000 0.234 77 G HA3 -0.023 3.936 3.960 -0.001 0.000 0.234 77 G C 0.396 175.282 174.900 -0.023 0.000 1.137 77 G CA -0.350 44.666 45.100 -0.140 0.000 0.763 77 G HN 0.395 nan 8.290 nan 0.000 0.549 78 N N 0.325 118.929 118.700 -0.160 0.000 2.698 78 N HA -0.187 4.552 4.740 -0.001 0.000 0.258 78 N C 0.710 176.350 175.510 0.217 0.000 0.978 78 N CA 0.808 53.699 53.050 -0.265 0.000 0.777 78 N CB -1.110 37.335 38.487 -0.070 0.000 0.907 78 N HN 0.587 nan 8.380 nan 0.000 0.543 79 A N 0.624 123.707 122.820 0.439 0.000 2.524 79 A HA 0.379 4.698 4.320 -0.001 0.000 0.250 79 A C 0.721 178.633 177.584 0.547 0.000 1.078 79 A CA 0.449 52.819 52.037 0.555 0.000 0.761 79 A CB 0.287 19.595 19.000 0.513 0.000 1.012 79 A HN 0.402 nan 8.150 nan 0.000 0.500 80 M N 2.662 122.483 119.600 0.368 0.000 2.224 80 M HA 0.204 4.683 4.480 -0.001 0.000 0.281 80 M C -1.380 175.070 176.300 0.250 0.000 1.025 80 M CA -0.312 55.147 55.300 0.264 0.000 0.954 80 M CB 2.150 34.891 32.600 0.234 0.000 1.639 80 M HN 0.766 nan 8.290 nan 0.000 0.461 81 Y N 3.235 123.595 120.300 0.099 0.000 2.336 81 Y HA 0.187 4.736 4.550 -0.001 0.000 0.335 81 Y C 0.411 176.353 175.900 0.070 0.000 1.046 81 Y CA 0.518 58.666 58.100 0.081 0.000 1.198 81 Y CB 0.599 39.120 38.460 0.103 0.000 1.182 81 Y HN 0.829 nan 8.280 nan 0.000 0.502 82 E N 4.091 124.049 120.200 -0.404 0.000 2.360 82 E HA -0.288 4.061 4.350 -0.001 0.000 0.238 82 E C 1.055 177.596 176.600 -0.098 0.000 1.186 82 E CA 0.723 56.916 56.400 -0.346 0.000 0.719 82 E CB -1.477 27.900 29.700 -0.539 0.000 1.236 82 E HN 1.229 nan 8.360 nan 0.000 0.386 83 G N -0.604 108.185 108.800 -0.018 0.000 2.212 83 G HA2 -0.408 3.551 3.960 -0.001 0.000 0.266 83 G HA3 -0.408 3.551 3.960 -0.001 0.000 0.266 83 G C 0.838 175.783 174.900 0.074 0.000 0.978 83 G CA 0.873 45.993 45.100 0.032 0.000 0.632 83 G HN 0.423 nan 8.290 nan 0.000 0.537 84 R N -2.241 118.321 120.500 0.104 0.000 2.769 84 R HA 0.190 4.530 4.340 -0.001 0.000 0.191 84 R C 0.324 176.728 176.300 0.174 0.000 0.881 84 R CA 0.026 56.203 56.100 0.128 0.000 1.133 84 R CB 0.495 30.869 30.300 0.123 0.000 1.607 84 R HN 0.312 nan 8.270 nan 0.000 0.613 85 Y N 2.368 122.702 120.300 0.056 0.000 2.365 85 Y HA 0.253 4.803 4.550 -0.001 0.000 0.340 85 Y C 0.712 176.606 175.900 -0.010 0.000 1.016 85 Y CA -0.781 57.313 58.100 -0.011 0.000 1.196 85 Y CB 0.649 39.125 38.460 0.027 0.000 1.167 85 Y HN -0.010 nan 8.280 nan 0.000 0.509 86 L N 7.094 128.059 121.223 -0.429 0.000 2.612 86 L HA 0.071 4.410 4.340 -0.001 0.000 0.230 86 L C 0.465 176.897 176.870 -0.729 0.000 1.140 86 L CA 0.196 54.715 54.840 -0.534 0.000 0.896 86 L CB -0.352 41.337 42.059 -0.617 0.000 1.065 86 L HN 0.855 nan 8.230 nan 0.000 0.447 87 L N -0.839 119.495 121.223 -1.483 0.000 4.140 87 L HA -0.225 4.114 4.340 -0.001 0.000 0.406 87 L C 1.692 178.183 176.870 -0.631 0.000 1.175 87 L CA 0.079 54.264 54.840 -1.093 0.000 0.939 87 L CB -1.940 39.869 42.059 -0.417 0.000 2.105 87 L HN 0.369 nan 8.230 nan 0.000 0.803 88 G N -0.799 107.558 108.800 -0.739 0.000 2.442 88 G HA2 -0.245 3.715 3.960 -0.001 0.000 0.219 88 G HA3 -0.245 3.715 3.960 -0.001 0.000 0.219 88 G C 1.234 175.784 174.900 -0.584 0.000 1.141 88 G CA 1.574 46.188 45.100 -0.810 0.000 0.763 88 G HN 0.415 nan 8.290 nan 0.000 0.554 89 T N 1.316 115.638 114.554 -0.386 0.000 2.812 89 T HA 0.131 4.480 4.350 -0.001 0.000 0.264 89 T C 2.816 177.404 174.700 -0.186 0.000 1.042 89 T CA 1.292 63.344 62.100 -0.080 0.000 1.140 89 T CB -0.277 68.686 68.868 0.159 0.000 0.870 89 T HN 0.361 nan 8.240 nan 0.000 0.445 90 A N 0.987 123.697 122.820 -0.183 0.000 1.969 90 A HA 0.048 4.367 4.320 -0.001 0.000 0.218 90 A C 2.207 179.639 177.584 -0.254 0.000 1.169 90 A CA 1.018 52.913 52.037 -0.237 0.000 0.635 90 A CB -0.681 18.192 19.000 -0.211 0.000 0.810 90 A HN 0.526 nan 8.150 nan 0.000 0.445 91 I N -0.526 119.924 120.570 -0.201 0.000 2.439 91 I HA -0.191 3.978 4.170 -0.001 0.000 0.251 91 I C 2.826 178.755 176.117 -0.313 0.000 1.139 91 I CA 0.889 62.066 61.300 -0.206 0.000 1.438 91 I CB -0.169 37.841 38.000 0.017 0.000 1.085 91 I HN 0.341 nan 8.210 nan 0.000 0.427 92 A N 0.522 123.152 122.820 -0.317 0.000 1.930 92 A HA -0.095 4.225 4.320 -0.001 0.000 0.215 92 A C 2.337 179.520 177.584 -0.668 0.000 1.176 92 A CA 0.877 52.504 52.037 -0.683 0.000 0.632 92 A CB -0.270 18.257 19.000 -0.788 0.000 0.819 92 A HN 0.167 nan 8.150 nan 0.000 0.445 93 R N -0.121 120.039 120.500 -0.566 0.000 2.081 93 R HA -0.089 4.251 4.340 -0.001 0.000 0.235 93 R C -0.580 175.361 176.300 -0.598 0.000 1.131 93 R CA 1.725 57.439 56.100 -0.643 0.000 0.960 93 R CB -1.939 27.963 30.300 -0.663 0.000 0.856 93 R HN 0.436 nan 8.270 nan 0.000 0.436 94 P HA -0.139 nan 4.420 nan 0.000 0.216 94 P C 1.603 178.756 177.300 -0.246 0.000 1.150 94 P CA 0.866 63.771 63.100 -0.325 0.000 0.837 94 P CB -0.130 31.260 31.700 -0.516 0.000 0.786 95 L N -0.279 120.531 121.223 -0.688 0.000 2.017 95 L HA -0.097 4.242 4.340 -0.001 0.000 0.208 95 L C 2.447 179.108 176.870 -0.348 0.000 1.073 95 L CA 1.672 56.054 54.840 -0.763 0.000 0.745 95 L CB -1.409 39.821 42.059 -1.383 0.000 0.894 95 L HN -0.199 nan 8.230 nan 0.000 0.432 96 I N -0.079 120.275 120.570 -0.360 0.000 2.208 96 I HA -0.319 3.850 4.170 -0.001 0.000 0.245 96 I C 2.585 178.763 176.117 0.101 0.000 1.097 96 I CA 1.333 62.573 61.300 -0.101 0.000 1.363 96 I CB -0.697 37.181 38.000 -0.203 0.000 1.051 96 I HN 0.405 nan 8.210 nan 0.000 0.413 97 A N 0.605 123.415 122.820 -0.017 0.000 1.930 97 A HA -0.233 4.086 4.320 -0.001 0.000 0.217 97 A C 2.379 180.053 177.584 0.150 0.000 1.175 97 A CA 1.768 53.910 52.037 0.176 0.000 0.627 97 A CB -0.467 18.519 19.000 -0.024 0.000 0.815 97 A HN 0.369 nan 8.150 nan 0.000 0.443 98 K N -0.623 119.812 120.400 0.057 0.000 2.026 98 K HA -0.219 4.100 4.320 -0.001 0.000 0.208 98 K C 2.261 178.826 176.600 -0.058 0.000 1.048 98 K CA 1.705 57.989 56.287 -0.005 0.000 0.929 98 K CB -0.175 32.346 32.500 0.034 0.000 0.713 98 K HN 0.226 nan 8.250 nan 0.000 0.439 99 R N 1.313 121.772 120.500 -0.070 0.000 2.120 99 R HA -0.128 4.211 4.340 -0.001 0.000 0.234 99 R C 2.217 178.259 176.300 -0.431 0.000 1.123 99 R CA 1.815 57.810 56.100 -0.175 0.000 0.975 99 R CB -0.464 29.790 30.300 -0.077 0.000 0.866 99 R HN 0.447 nan 8.270 nan 0.000 0.446 100 Q N -0.550 118.978 119.800 -0.453 0.000 2.050 100 Q HA -0.116 4.223 4.340 -0.001 0.000 0.202 100 Q C 1.845 177.659 176.000 -0.309 0.000 0.980 100 Q CA 1.942 57.412 55.803 -0.555 0.000 0.840 100 Q CB 0.033 28.740 28.738 -0.052 0.000 0.898 100 Q HN 0.266 nan 8.270 nan 0.000 0.424 101 V N 1.238 121.068 119.914 -0.141 0.000 2.332 101 V HA -0.270 3.849 4.120 -0.001 0.000 0.248 101 V C 1.953 177.945 176.094 -0.170 0.000 1.055 101 V CA 2.203 64.425 62.300 -0.130 0.000 1.038 101 V CB -0.520 31.274 31.823 -0.048 0.000 0.651 101 V HN 0.416 nan 8.190 nan 0.000 0.450 102 E N -0.279 119.812 120.200 -0.182 0.000 2.106 102 E HA -0.164 4.185 4.350 -0.001 0.000 0.192 102 E C 2.147 178.617 176.600 -0.216 0.000 0.984 102 E CA 1.321 57.621 56.400 -0.167 0.000 0.806 102 E CB -0.154 29.464 29.700 -0.137 0.000 0.750 102 E HN 0.573 nan 8.360 nan 0.000 0.458 103 I N 0.914 121.280 120.570 -0.341 0.000 2.353 103 I HA -0.199 3.970 4.170 -0.001 0.000 0.248 103 I C 2.485 178.407 176.117 -0.324 0.000 1.119 103 I CA 0.670 61.697 61.300 -0.455 0.000 1.417 103 I CB -0.191 37.347 38.000 -0.770 0.000 1.078 103 I HN 0.066 nan 8.210 nan 0.000 0.421 104 A N 0.574 123.234 122.820 -0.267 0.000 1.933 104 A HA -0.213 4.106 4.320 -0.001 0.000 0.218 104 A C 2.189 179.694 177.584 -0.133 0.000 1.175 104 A CA 1.643 53.571 52.037 -0.181 0.000 0.628 104 A CB -0.492 18.400 19.000 -0.180 0.000 0.814 104 A HN 0.424 nan 8.150 nan 0.000 0.444 105 E N -0.512 119.609 120.200 -0.132 0.000 2.072 105 E HA -0.158 4.191 4.350 -0.001 0.000 0.191 105 E C 2.082 178.639 176.600 -0.071 0.000 0.985 105 E CA 1.124 57.469 56.400 -0.093 0.000 0.801 105 E CB -0.110 29.538 29.700 -0.087 0.000 0.750 105 E HN 0.611 nan 8.360 nan 0.000 0.452 106 K N 0.930 121.281 120.400 -0.081 0.000 2.097 106 K HA -0.179 4.140 4.320 -0.001 0.000 0.206 106 K C 1.598 178.187 176.600 -0.017 0.000 1.049 106 K CA 1.124 57.385 56.287 -0.043 0.000 0.933 106 K CB 0.192 32.668 32.500 -0.041 0.000 0.717 106 K HN 0.007 nan 8.250 nan 0.000 0.442 107 E N -0.563 119.617 120.200 -0.033 0.000 2.478 107 E HA 0.004 4.353 4.350 -0.001 0.000 0.194 107 E C 0.604 177.203 176.600 -0.002 0.000 1.045 107 E CA 0.658 57.060 56.400 0.005 0.000 0.868 107 E CB 0.441 30.144 29.700 0.005 0.000 0.885 107 E HN 0.567 nan 8.360 nan 0.000 0.505 108 G N 2.024 110.809 108.800 -0.024 0.000 2.323 108 G HA2 -0.289 3.670 3.960 -0.001 0.000 0.292 108 G HA3 -0.289 3.670 3.960 -0.001 0.000 0.292 108 G C 0.350 175.239 174.900 -0.018 0.000 1.040 108 G CA 0.420 45.506 45.100 -0.024 0.000 0.942 108 G HN 0.424 nan 8.290 nan 0.000 0.506 109 A N -0.392 122.410 122.820 -0.031 0.000 2.340 109 A HA 0.655 4.974 4.320 -0.001 0.000 0.268 109 A C 1.345 178.901 177.584 -0.046 0.000 1.100 109 A CA 0.533 52.564 52.037 -0.010 0.000 0.803 109 A CB 0.447 19.435 19.000 -0.019 0.000 1.043 109 A HN 0.586 nan 8.150 nan 0.000 0.488 110 Q N 0.201 119.987 119.800 -0.023 0.000 2.402 110 Q HA 0.081 4.421 4.340 -0.001 0.000 0.206 110 Q C -0.823 174.938 176.000 -0.398 0.000 0.919 110 Q CA 0.990 56.669 55.803 -0.208 0.000 0.923 110 Q CB -0.031 28.555 28.738 -0.254 0.000 1.048 110 Q HN 0.711 nan 8.270 nan 0.000 0.515 111 Y N 0.546 120.777 120.300 -0.114 0.000 2.512 111 Y HA 0.489 5.039 4.550 -0.000 0.000 0.348 111 Y C -0.162 175.592 175.900 -0.243 0.000 0.990 111 Y CA -1.513 56.478 58.100 -0.182 0.000 1.033 111 Y CB 2.195 40.517 38.460 -0.229 0.000 1.259 111 Y HN -0.144 nan 8.280 nan 0.000 0.461 112 V N -0.233 119.583 119.914 -0.162 0.000 2.628 112 V HA 1.042 5.161 4.120 -0.001 0.000 0.306 112 V C -0.527 175.421 176.094 -0.242 0.000 1.045 112 V CA -0.930 61.193 62.300 -0.295 0.000 0.905 112 V CB 1.247 32.677 31.823 -0.656 0.000 0.997 112 V HN 0.940 nan 8.190 nan 0.000 0.436 113 A N 2.955 125.666 122.820 -0.181 0.000 2.454 113 A HA 1.018 5.337 4.320 -0.001 0.000 0.302 113 A C -0.860 176.636 177.584 -0.148 0.000 1.079 113 A CA -0.438 51.480 52.037 -0.199 0.000 0.731 113 A CB 1.702 20.551 19.000 -0.251 0.000 1.299 113 A HN 1.927 nan 8.150 nan 0.000 0.413 114 H N -1.944 116.969 119.070 -0.262 0.000 2.985 114 H HA 0.694 5.250 4.556 -0.001 0.000 0.360 114 H C 0.193 175.342 175.328 -0.299 0.000 1.221 114 H CA -0.258 55.532 56.048 -0.429 0.000 1.121 114 H CB 1.512 30.635 29.762 -1.065 0.000 1.854 114 H HN 0.711 nan 8.280 nan 0.000 0.551 115 G N 0.003 108.785 108.800 -0.030 0.000 3.605 115 G HA2 0.476 4.436 3.960 -0.001 0.000 0.277 115 G HA3 0.476 4.436 3.960 -0.001 0.000 0.277 115 G C 0.213 175.313 174.900 0.333 0.000 1.093 115 G CA 0.030 45.169 45.100 0.065 0.000 0.821 115 G HN 0.889 nan 8.290 nan 0.000 0.532 116 A N 0.987 124.071 122.820 0.440 0.000 2.425 116 A HA 0.546 4.866 4.320 -0.001 0.000 0.242 116 A C 1.122 178.884 177.584 0.297 0.000 1.077 116 A CA 0.336 52.565 52.037 0.320 0.000 0.781 116 A CB 0.021 19.164 19.000 0.239 0.000 1.020 116 A HN 0.579 nan 8.150 nan 0.000 0.494 117 T N -0.339 114.252 114.554 0.061 0.000 2.898 117 T HA 0.406 4.755 4.350 -0.001 0.000 0.301 117 T C 1.316 176.019 174.700 0.005 0.000 1.049 117 T CA -0.030 61.973 62.100 -0.162 0.000 1.095 117 T CB 1.161 69.851 68.868 -0.297 0.000 0.976 117 T HN 1.007 nan 8.240 nan 0.000 0.539 118 G N 0.276 109.075 108.800 -0.001 0.000 2.598 118 G HA2 -0.032 3.927 3.960 -0.001 0.000 0.215 118 G HA3 -0.032 3.927 3.960 -0.001 0.000 0.215 118 G C 1.051 175.967 174.900 0.027 0.000 1.131 118 G CA -0.050 45.097 45.100 0.079 0.000 0.785 118 G HN 0.727 nan 8.290 nan 0.000 0.539 119 K N 0.148 120.534 120.400 -0.023 0.000 2.506 119 K HA 0.237 4.556 4.320 -0.001 0.000 0.204 119 K C 0.872 177.464 176.600 -0.014 0.000 1.045 119 K CA -0.086 56.190 56.287 -0.018 0.000 1.074 119 K CB 1.548 34.028 32.500 -0.034 0.000 0.842 119 K HN 0.209 nan 8.250 nan 0.000 0.514 120 G N 0.223 109.017 108.800 -0.010 0.000 2.938 120 G HA2 0.107 4.067 3.960 -0.001 0.000 0.258 120 G HA3 0.107 4.067 3.960 -0.001 0.000 0.258 120 G C 0.321 175.227 174.900 0.010 0.000 1.356 120 G CA -0.388 44.712 45.100 -0.001 0.000 1.052 120 G HN -0.070 nan 8.290 nan 0.000 0.550 121 N N -0.188 118.505 118.700 -0.013 0.000 2.368 121 N HA -0.044 4.695 4.740 -0.001 0.000 0.176 121 N C 1.396 176.850 175.510 -0.094 0.000 1.021 121 N CA 0.520 53.539 53.050 -0.052 0.000 0.888 121 N CB 0.110 38.481 38.487 -0.193 0.000 0.995 121 N HN 0.390 nan 8.380 nan 0.000 0.437 122 D N 1.743 122.091 120.400 -0.087 0.000 2.144 122 D HA -0.169 4.471 4.640 -0.001 0.000 0.199 122 D C 2.066 178.330 176.300 -0.059 0.000 0.984 122 D CA 0.797 54.727 54.000 -0.118 0.000 0.834 122 D CB -0.143 40.622 40.800 -0.058 0.000 0.955 122 D HN 0.556 nan 8.370 nan 0.000 0.465 123 Q N 0.481 120.284 119.800 0.005 0.000 2.112 123 Q HA -0.142 4.197 4.340 -0.001 0.000 0.206 123 Q C 2.102 178.074 176.000 -0.046 0.000 0.987 123 Q CA 1.519 57.306 55.803 -0.027 0.000 0.858 123 Q CB -0.537 28.280 28.738 0.132 0.000 0.905 123 Q HN 0.149 nan 8.270 nan 0.000 0.420 124 V N 1.247 121.142 119.914 -0.033 0.000 2.358 124 V HA -0.213 3.906 4.120 -0.001 0.000 0.246 124 V C 2.429 178.433 176.094 -0.151 0.000 1.047 124 V CA 2.139 64.416 62.300 -0.038 0.000 1.035 124 V CB -0.668 31.202 31.823 0.079 0.000 0.658 124 V HN 0.338 nan 8.190 nan 0.000 0.452 125 R N -0.857 119.511 120.500 -0.219 0.000 2.081 125 R HA -0.110 4.230 4.340 -0.001 0.000 0.235 125 R C 2.246 178.324 176.300 -0.370 0.000 1.131 125 R CA 1.691 57.600 56.100 -0.319 0.000 0.960 125 R CB -0.483 29.583 30.300 -0.390 0.000 0.856 125 R HN 0.403 nan 8.270 nan 0.000 0.436 126 F N 1.297 120.971 119.950 -0.460 0.000 2.051 126 F HA -0.170 4.357 4.527 -0.001 0.000 0.296 126 F C 2.293 177.543 175.800 -0.917 0.000 1.122 126 F CA 1.603 59.168 58.000 -0.726 0.000 1.201 126 F CB -0.254 38.233 39.000 -0.856 0.000 0.978 126 F HN 0.018 nan 8.300 nan 0.000 0.472 127 E N -0.123 119.880 120.200 -0.328 0.000 2.208 127 E HA -0.119 4.231 4.350 -0.001 0.000 0.193 127 E C 2.272 178.838 176.600 -0.056 0.000 0.988 127 E CA 0.681 56.989 56.400 -0.152 0.000 0.828 127 E CB -0.209 29.542 29.700 0.085 0.000 0.763 127 E HN 0.401 nan 8.360 nan 0.000 0.478 128 L N 0.589 121.749 121.223 -0.105 0.000 2.093 128 L HA -0.138 4.202 4.340 -0.001 0.000 0.208 128 L C 2.475 179.355 176.870 0.017 0.000 1.085 128 L CA 1.037 55.837 54.840 -0.066 0.000 0.755 128 L CB -0.492 41.423 42.059 -0.240 0.000 0.904 128 L HN 0.132 nan 8.230 nan 0.000 0.435 129 T N -1.205 113.337 114.554 -0.020 0.000 2.737 129 T HA -0.178 4.171 4.350 -0.001 0.000 0.265 129 T C 1.778 176.557 174.700 0.131 0.000 1.038 129 T CA 1.317 63.481 62.100 0.106 0.000 1.144 129 T CB -0.300 68.611 68.868 0.072 0.000 0.866 129 T HN 0.144 nan 8.240 nan 0.000 0.434 130 Y N 1.767 122.118 120.300 0.084 0.000 2.114 130 Y HA -0.074 4.475 4.550 -0.001 0.000 0.282 130 Y C 2.800 178.722 175.900 0.037 0.000 1.165 130 Y CA 0.219 58.350 58.100 0.051 0.000 1.148 130 Y CB -1.514 36.989 38.460 0.071 0.000 0.972 130 Y HN 0.220 nan 8.280 nan 0.000 0.504 131 A N -0.077 122.871 122.820 0.213 0.000 1.933 131 A HA -0.046 4.273 4.320 -0.001 0.000 0.218 131 A C 2.491 180.144 177.584 0.115 0.000 1.175 131 A CA 1.851 53.973 52.037 0.143 0.000 0.628 131 A CB -1.109 17.969 19.000 0.130 0.000 0.814 131 A HN 0.396 nan 8.150 nan 0.000 0.444 132 A N -0.810 122.085 122.820 0.125 0.000 1.968 132 A HA 0.167 4.487 4.320 -0.001 0.000 0.217 132 A C 2.076 179.690 177.584 0.050 0.000 1.169 132 A CA 1.324 53.433 52.037 0.120 0.000 0.638 132 A CB -0.312 18.809 19.000 0.202 0.000 0.812 132 A HN 0.458 nan 8.150 nan 0.000 0.446 133 L N -1.977 119.253 121.223 0.011 0.000 2.286 133 L HA 0.194 4.533 4.340 -0.001 0.000 0.203 133 L C 0.491 177.345 176.870 -0.027 0.000 1.068 133 L CA 0.418 55.221 54.840 -0.062 0.000 0.811 133 L CB 0.163 42.135 42.059 -0.144 0.000 0.989 133 L HN 0.363 nan 8.230 nan 0.000 0.467 134 N N -0.364 118.340 118.700 0.006 0.000 2.732 134 N HA 0.142 4.881 4.740 -0.001 0.000 0.247 134 N C -2.290 173.222 175.510 0.003 0.000 1.305 134 N CA -1.176 51.867 53.050 -0.010 0.000 0.762 134 N CB 1.255 39.717 38.487 -0.042 0.000 1.361 134 N HN -0.199 nan 8.380 nan 0.000 0.545 135 P HA -0.026 nan 4.420 nan 0.000 0.228 135 P C 0.481 177.773 177.300 -0.012 0.000 1.151 135 P CA 0.799 63.911 63.100 0.020 0.000 0.770 135 P CB 0.425 32.142 31.700 0.029 0.000 0.786 136 N N -0.143 118.537 118.700 -0.034 0.000 2.457 136 N HA -0.005 4.735 4.740 -0.001 0.000 0.180 136 N C 0.866 176.313 175.510 -0.105 0.000 1.050 136 N CA 0.396 53.410 53.050 -0.060 0.000 0.906 136 N CB -0.101 38.352 38.487 -0.056 0.000 0.968 136 N HN 0.287 nan 8.380 nan 0.000 0.445 137 L N 1.688 122.843 121.223 -0.114 0.000 2.380 137 L HA 0.139 4.478 4.340 -0.001 0.000 0.273 137 L C 0.597 177.360 176.870 -0.179 0.000 1.138 137 L CA -0.014 54.719 54.840 -0.178 0.000 0.832 137 L CB 0.635 42.575 42.059 -0.198 0.000 1.124 137 L HN -0.180 nan 8.230 nan 0.000 0.454 138 K N 1.974 122.211 120.400 -0.272 0.000 2.118 138 K HA 0.496 4.815 4.320 -0.001 0.000 0.267 138 K C -0.958 175.607 176.600 -0.058 0.000 0.991 138 K CA -0.653 55.520 56.287 -0.190 0.000 0.916 138 K CB 1.888 34.159 32.500 -0.382 0.000 1.041 138 K HN 0.250 nan 8.250 nan 0.000 0.455 139 V N 4.532 124.463 119.914 0.027 0.000 2.398 139 V HA 0.348 4.467 4.120 -0.001 0.000 0.286 139 V C -0.132 175.983 176.094 0.034 0.000 1.026 139 V CA -0.748 61.567 62.300 0.026 0.000 0.868 139 V CB 1.116 33.014 31.823 0.125 0.000 0.982 139 V HN 0.611 nan 8.190 nan 0.000 0.443 140 I N 3.819 124.352 120.570 -0.061 0.000 2.339 140 I HA 0.404 4.574 4.170 -0.001 0.000 0.290 140 I C 0.183 176.117 176.117 -0.305 0.000 0.994 140 I CA 0.045 61.253 61.300 -0.154 0.000 1.191 140 I CB 1.753 39.600 38.000 -0.255 0.000 1.343 140 I HN 0.605 nan 8.210 nan 0.000 0.458 141 S N 7.907 123.423 115.700 -0.306 0.000 2.399 141 S HA 0.412 4.881 4.470 -0.001 0.000 0.215 141 S C -1.923 172.431 174.600 -0.410 0.000 1.456 141 S CA -1.407 56.509 58.200 -0.474 0.000 1.199 141 S CB 0.831 63.848 63.200 -0.305 0.000 1.063 141 S HN 0.301 nan 8.310 nan 0.000 0.476 142 P HA -0.018 nan 4.420 nan 0.000 0.218 142 P C 0.495 177.303 177.300 -0.819 0.000 1.148 142 P CA 0.946 63.396 63.100 -1.083 0.000 0.822 142 P CB 0.009 30.401 31.700 -2.179 0.000 0.784 143 W N -0.103 120.916 121.300 -0.469 0.000 2.848 143 W HA 0.011 4.668 4.660 -0.004 0.000 0.241 143 W C 1.502 177.982 176.519 -0.066 0.000 1.289 143 W CA 0.239 57.481 57.345 -0.172 0.000 1.396 143 W CB -0.181 29.209 29.460 -0.115 0.000 1.138 143 W HN -0.033 nan 8.180 nan 0.000 0.677 144 K N -0.365 120.094 120.400 0.098 0.000 2.413 144 K HA 0.050 4.369 4.320 -0.001 0.000 0.204 144 K C -0.589 176.052 176.600 0.068 0.000 1.041 144 K CA -0.098 56.245 56.287 0.093 0.000 1.082 144 K CB 0.405 32.949 32.500 0.072 0.000 0.871 144 K HN -0.081 nan 8.250 nan 0.000 0.535 145 D N 1.362 121.787 120.400 0.042 0.000 2.313 145 D HA 0.112 4.752 4.640 -0.001 0.000 0.239 145 D C -1.892 174.485 176.300 0.127 0.000 1.142 145 D CA -2.289 51.755 54.000 0.074 0.000 0.847 145 D CB 1.686 42.520 40.800 0.057 0.000 1.082 145 D HN -0.216 nan 8.370 nan 0.000 0.480 146 P HA -0.186 nan 4.420 nan 0.000 0.216 146 P C 0.960 178.327 177.300 0.112 0.000 1.153 146 P CA 0.937 64.101 63.100 0.107 0.000 0.858 146 P CB 0.213 31.963 31.700 0.084 0.000 0.789 147 E N -1.249 119.037 120.200 0.143 0.000 2.012 147 E HA -0.231 4.118 4.350 -0.001 0.000 0.197 147 E C 1.884 178.557 176.600 0.121 0.000 1.007 147 E CA 1.092 57.583 56.400 0.151 0.000 0.816 147 E CB -0.715 29.133 29.700 0.247 0.000 0.762 147 E HN 0.072 nan 8.360 nan 0.000 0.451 148 F N 1.261 121.205 119.950 -0.010 0.000 2.126 148 F HA -0.227 4.300 4.527 0.001 0.000 0.299 148 F C 2.139 177.869 175.800 -0.117 0.000 1.096 148 F CA 1.313 59.154 58.000 -0.265 0.000 1.255 148 F CB -0.214 38.327 39.000 -0.766 0.000 0.997 148 F HN 0.143 nan 8.300 nan 0.000 0.479 149 L N -0.032 121.313 121.223 0.204 0.000 2.046 149 L HA -0.173 4.166 4.340 -0.001 0.000 0.208 149 L C 2.500 179.429 176.870 0.098 0.000 1.077 149 L CA 1.923 56.910 54.840 0.246 0.000 0.747 149 L CB -1.426 40.773 42.059 0.234 0.000 0.896 149 L HN 0.316 nan 8.230 nan 0.000 0.432 150 A N -0.116 122.712 122.820 0.014 0.000 1.877 150 A HA -0.279 4.040 4.320 -0.001 0.000 0.216 150 A C 2.385 179.877 177.584 -0.154 0.000 1.186 150 A CA 1.945 53.958 52.037 -0.040 0.000 0.620 150 A CB -0.536 nan 19.000 nan 0.000 0.822 150 A HN 0.405 nan 8.150 nan 0.000 0.443 151 K N -1.656 118.544 120.400 -0.333 0.000 2.063 151 K HA -0.132 4.188 4.320 -0.001 0.000 0.208 151 K C -0.186 175.954 176.600 -0.767 0.000 1.048 151 K CA 1.416 57.288 56.287 -0.693 0.000 0.928 151 K CB -0.176 31.625 32.500 -1.165 0.000 0.713 151 K HN 0.433 nan 8.250 nan 0.000 0.442 152 F N 1.285 121.088 119.950 -0.244 0.000 2.963 152 F HA 0.246 4.770 4.527 -0.004 0.000 0.321 152 F C 0.639 176.483 175.800 0.073 0.000 1.234 152 F CA -0.405 57.512 58.000 -0.138 0.000 1.296 152 F CB -0.238 38.562 39.000 -0.334 0.000 0.981 152 F HN -0.117 nan 8.300 nan 0.000 0.507 157 D N 1.184 121.663 120.400 0.132 0.000 2.224 157 D HA 0.091 4.731 4.640 -0.001 0.000 0.205 157 D C 2.101 178.601 176.300 0.333 0.000 0.965 157 D CA 0.505 54.613 54.000 0.180 0.000 0.852 157 D CB 0.461 41.341 40.800 0.134 0.000 0.947 157 D HN 0.530 nan 8.370 nan 0.000 0.494 158 L N 0.667 122.063 121.223 0.290 0.000 2.044 158 L HA -0.108 4.231 4.340 -0.001 0.000 0.205 158 L C 2.471 179.456 176.870 0.191 0.000 1.075 158 L CA 0.559 55.506 54.840 0.178 0.000 0.747 158 L CB -0.205 41.882 42.059 0.047 0.000 0.903 158 L HN -0.007 nan 8.230 nan 0.000 0.435 159 I N 0.432 121.087 120.570 0.141 0.000 2.264 159 I HA -0.289 3.880 4.170 -0.001 0.000 0.248 159 I C 2.173 178.365 176.117 0.124 0.000 1.111 159 I CA 1.451 62.817 61.300 0.110 0.000 1.382 159 I CB -1.184 36.860 38.000 0.073 0.000 1.060 159 I HN 0.412 nan 8.210 nan 0.000 0.418 160 N N 0.361 119.148 118.700 0.144 0.000 2.188 160 N HA -0.235 4.505 4.740 -0.001 0.000 0.184 160 N C 1.909 177.522 175.510 0.173 0.000 1.018 160 N CA 1.170 54.297 53.050 0.129 0.000 0.858 160 N CB -0.665 37.885 38.487 0.106 0.000 0.989 160 N HN 0.420 nan 8.380 nan 0.000 0.426 161 Y N 1.572 121.947 120.300 0.126 0.000 2.242 161 Y HA -0.030 4.519 4.550 -0.003 0.000 0.291 161 Y C 2.291 178.253 175.900 0.104 0.000 1.137 161 Y CA 1.311 59.499 58.100 0.147 0.000 1.181 161 Y CB -0.283 38.363 38.460 0.309 0.000 0.989 161 Y HN 0.065 nan 8.280 nan 0.000 0.527 162 A N 0.700 123.633 122.820 0.188 0.000 1.883 162 A HA -0.236 4.083 4.320 -0.001 0.000 0.217 162 A C 2.324 179.903 177.584 -0.008 0.000 1.186 162 A CA 2.048 54.132 52.037 0.078 0.000 0.624 162 A CB -0.796 18.266 19.000 0.103 0.000 0.822 162 A HN 0.542 nan 8.150 nan 0.000 0.444 163 M N -0.917 118.692 119.600 0.015 0.000 2.082 163 M HA -0.236 4.244 4.480 -0.001 0.000 0.258 163 M C 2.551 178.825 176.300 -0.043 0.000 1.069 163 M CA 2.342 57.639 55.300 -0.005 0.000 1.102 163 M CB -1.081 31.527 32.600 0.014 0.000 1.336 163 M HN 0.708 nan 8.290 nan 0.000 0.404 164 E N 0.804 120.960 120.200 -0.073 0.000 2.077 164 E HA -0.178 4.172 4.350 -0.001 0.000 0.193 164 E C 1.797 178.305 176.600 -0.154 0.000 0.989 164 E CA 1.321 57.657 56.400 -0.107 0.000 0.800 164 E CB -0.568 29.061 29.700 -0.118 0.000 0.746 164 E HN 0.414 nan 8.360 nan 0.000 0.452 165 K N -1.329 118.927 120.400 -0.241 0.000 2.404 165 K HA 0.226 4.545 4.320 -0.001 0.000 0.194 165 K C 1.239 177.772 176.600 -0.111 0.000 1.023 165 K CA 0.554 56.708 56.287 -0.222 0.000 1.094 165 K CB 0.750 33.027 32.500 -0.372 0.000 0.841 165 K HN 0.592 nan 8.250 nan 0.000 0.523 166 G N 2.151 110.905 108.800 -0.076 0.000 2.137 166 G HA2 -0.243 3.716 3.960 -0.001 0.000 0.237 166 G HA3 -0.243 3.716 3.960 -0.001 0.000 0.237 166 G C 0.057 174.946 174.900 -0.018 0.000 1.002 166 G CA -0.195 44.883 45.100 -0.038 0.000 0.702 166 G HN 0.284 nan 8.290 nan 0.000 0.515 167 I N 1.669 122.231 120.570 -0.014 0.000 2.396 167 I HA 0.254 4.424 4.170 -0.001 0.000 0.289 167 I C -1.628 174.509 176.117 0.033 0.000 1.056 167 I CA -2.166 59.149 61.300 0.025 0.000 1.365 167 I CB 0.906 38.941 38.000 0.058 0.000 1.407 167 I HN -0.119 nan 8.210 nan 0.000 0.509 168 P HA 0.105 nan 4.420 nan 0.000 0.266 168 P C -0.586 176.738 177.300 0.041 0.000 1.195 168 P CA 0.112 63.233 63.100 0.034 0.000 0.768 168 P CB 0.432 32.154 31.700 0.037 0.000 0.838 169 I N -1.677 118.911 120.570 0.030 0.000 2.846 169 I HA 0.554 4.724 4.170 -0.001 0.000 0.307 169 I C -0.163 175.964 176.117 0.016 0.000 1.053 169 I CA -1.677 59.640 61.300 0.028 0.000 1.050 169 I CB 2.148 40.166 38.000 0.031 0.000 1.239 169 I HN 0.037 nan 8.210 nan 0.000 0.439 170 K N 2.311 122.717 120.400 0.010 0.000 2.489 170 K HA 0.104 4.423 4.320 -0.001 0.000 0.278 170 K C 0.829 177.428 176.600 -0.001 0.000 1.000 170 K CA 0.249 56.535 56.287 -0.000 0.000 1.012 170 K CB 1.067 33.563 32.500 -0.007 0.000 0.903 170 K HN 0.678 nan 8.250 nan 0.000 0.485 171 V N 0.412 120.324 119.914 -0.004 0.000 3.623 171 V HA 0.087 4.206 4.120 -0.001 0.000 0.271 171 V C 0.006 176.096 176.094 -0.006 0.000 1.248 171 V CA 0.665 62.963 62.300 -0.004 0.000 1.156 171 V CB -0.869 30.952 31.823 -0.004 0.000 0.870 171 V HN 0.653 nan 8.190 nan 0.000 0.453 172 S N -1.279 114.416 115.700 -0.009 0.000 2.588 172 S HA 0.438 4.907 4.470 -0.001 0.000 0.269 172 S C -0.752 173.840 174.600 -0.014 0.000 1.157 172 S CA -0.952 57.242 58.200 -0.011 0.000 0.824 172 S CB 1.705 64.898 63.200 -0.011 0.000 1.126 172 S HN 0.373 nan 8.310 nan 0.000 0.464 173 K N 1.127 121.517 120.400 -0.017 0.000 2.451 173 K HA 0.117 4.437 4.320 -0.001 0.000 0.280 173 K C -0.064 176.520 176.600 -0.026 0.000 1.020 173 K CA -0.121 56.152 56.287 -0.023 0.000 1.008 173 K CB 0.411 32.895 32.500 -0.027 0.000 0.917 173 K HN 0.612 nan 8.250 nan 0.000 0.478 174 K N 3.843 124.224 120.400 -0.032 0.000 2.237 174 K HA 0.084 4.403 4.320 -0.001 0.000 0.270 174 K C -0.317 176.254 176.600 -0.048 0.000 1.015 174 K CA -0.318 55.949 56.287 -0.033 0.000 0.949 174 K CB 0.675 33.155 32.500 -0.034 0.000 0.976 174 K HN 0.543 nan 8.250 nan 0.000 0.472 175 R N 2.946 123.428 120.500 -0.030 0.000 2.640 175 R HA -0.011 4.328 4.340 -0.001 0.000 0.270 175 R C -1.733 174.492 176.300 -0.126 0.000 1.024 175 R CA -0.939 55.139 56.100 -0.036 0.000 1.085 175 R CB 0.244 30.580 30.300 0.061 0.000 0.963 175 R HN 0.474 nan 8.270 nan 0.000 0.426 176 P HA 0.041 nan 4.420 nan 0.000 0.243 176 P C -1.330 175.511 177.300 -0.764 0.000 1.668 176 P CA 0.363 63.171 63.100 -0.486 0.000 0.898 176 P CB 0.203 31.576 31.700 -0.545 0.000 1.637 177 Y N -1.789 118.486 120.300 -0.042 0.000 2.581 177 Y HA 0.351 4.903 4.550 0.002 0.000 0.345 177 Y C 0.665 176.540 175.900 -0.041 0.000 1.036 177 Y CA -1.205 56.870 58.100 -0.043 0.000 1.042 177 Y CB 1.218 39.664 38.460 -0.024 0.000 1.289 177 Y HN -0.286 nan 8.280 nan 0.000 0.471 178 S N 2.056 117.822 115.700 0.110 0.000 2.448 178 S HA 0.338 4.807 4.470 -0.001 0.000 0.279 178 S C -0.648 173.956 174.600 0.006 0.000 1.195 178 S CA -0.666 57.549 58.200 0.027 0.000 1.051 178 S CB -0.159 63.035 63.200 -0.010 0.000 0.948 178 S HN 0.460 nan 8.310 nan 0.000 0.493 179 E N 1.937 122.124 120.200 -0.021 0.000 2.248 179 E HA 0.393 4.742 4.350 -0.001 0.000 0.267 179 E C -1.332 175.207 176.600 -0.101 0.000 0.877 179 E CA -0.748 55.592 56.400 -0.099 0.000 0.759 179 E CB 1.912 31.580 29.700 -0.054 0.000 1.182 179 E HN 0.453 nan 8.360 nan 0.000 0.418 180 D N 1.969 122.287 120.400 -0.137 0.000 2.498 180 D HA 0.212 4.851 4.640 -0.001 0.000 0.247 180 D C -1.398 174.860 176.300 -0.071 0.000 1.070 180 D CA -0.509 53.454 54.000 -0.062 0.000 0.842 180 D CB 1.180 41.992 40.800 0.019 0.000 1.361 180 D HN 0.445 nan 8.370 nan 0.000 0.484 181 E N 2.106 122.290 120.200 -0.027 0.000 2.314 181 E HA 0.576 4.926 4.350 -0.001 0.000 0.272 181 E C -1.301 175.327 176.600 0.047 0.000 0.884 181 E CA -0.822 55.577 56.400 -0.001 0.000 0.753 181 E CB 1.544 31.189 29.700 -0.092 0.000 1.213 181 E HN 0.485 nan 8.360 nan 0.000 0.432 182 N N 2.168 120.954 118.700 0.144 0.000 3.344 182 N HA 0.133 4.873 4.740 -0.001 0.000 0.296 182 N C -0.219 175.448 175.510 0.263 0.000 1.571 182 N CA -0.858 52.283 53.050 0.152 0.000 0.844 182 N CB 0.102 38.643 38.487 0.089 0.000 1.718 182 N HN 0.456 nan 8.380 nan 0.000 0.589 183 L N -0.585 120.884 121.223 0.409 0.000 2.265 183 L HA 0.190 4.529 4.340 -0.001 0.000 0.215 183 L C 1.823 179.073 176.870 0.633 0.000 1.117 183 L CA 1.525 56.639 54.840 0.456 0.000 0.782 183 L CB -0.456 41.860 42.059 0.427 0.000 0.914 183 L HN 0.812 nan 8.230 nan 0.000 0.441 184 M N -2.155 117.780 119.600 0.558 0.000 2.447 184 M HA 0.081 4.560 4.480 -0.001 0.000 0.266 184 M C 0.311 176.954 176.300 0.572 0.000 1.120 184 M CA 0.713 56.288 55.300 0.458 0.000 1.166 184 M CB 0.175 32.851 32.600 0.127 0.000 1.349 184 M HN 0.493 nan 8.290 nan 0.000 0.463 185 H N -2.290 117.070 119.070 0.484 0.000 2.990 185 H HA 0.547 5.103 4.556 -0.001 0.000 0.336 185 H C -1.615 173.967 175.328 0.423 0.000 1.306 185 H CA -1.391 54.949 56.048 0.487 0.000 1.118 185 H CB 1.160 31.107 29.762 0.308 0.000 1.856 185 H HN 0.096 nan 8.280 nan 0.000 0.538 186 I N 2.550 123.286 120.570 0.276 0.000 2.474 186 I HA 0.295 4.465 4.170 -0.001 0.000 0.294 186 I C -0.228 175.556 176.117 -0.554 0.000 1.005 186 I CA -0.852 60.357 61.300 -0.152 0.000 1.113 186 I CB 2.067 40.059 38.000 -0.014 0.000 1.289 186 I HN 0.734 nan 8.210 nan 0.000 0.436 187 S N 4.852 120.110 115.700 -0.737 0.000 2.537 187 S HA 0.609 5.079 4.470 -0.001 0.000 0.301 187 S C -0.803 173.307 174.600 -0.816 0.000 1.092 187 S CA -0.698 57.113 58.200 -0.648 0.000 1.048 187 S CB 1.599 64.633 63.200 -0.277 0.000 1.053 187 S HN 0.572 nan 8.310 nan 0.000 0.501 188 H N 1.591 120.415 119.070 -0.409 0.000 2.840 188 H HA 0.537 5.092 4.556 -0.002 0.000 0.340 188 H C -0.551 174.566 175.328 -0.353 0.000 1.004 188 H CA -0.547 55.290 56.048 -0.352 0.000 1.288 188 H CB 1.757 31.217 29.762 -0.504 0.000 1.607 188 H HN 0.977 nan 8.280 nan 0.000 0.522 189 E N 1.699 121.845 120.200 -0.090 0.000 2.458 189 E HA 0.691 5.041 4.350 -0.001 0.000 0.278 189 E C -0.512 176.114 176.600 0.044 0.000 1.004 189 E CA -0.973 55.388 56.400 -0.065 0.000 0.823 189 E CB 2.286 31.934 29.700 -0.087 0.000 1.396 189 E HN 0.648 nan 8.360 nan 0.000 0.463 190 A N -0.266 122.570 122.820 0.027 0.000 6.225 190 A HA 0.112 4.431 4.320 -0.001 0.000 0.246 190 A C 1.115 178.748 177.584 0.082 0.000 2.218 190 A CA 1.471 53.526 52.037 0.031 0.000 0.703 190 A CB -2.515 16.486 19.000 0.001 0.000 0.991 190 A HN 2.390 nan 8.150 nan 0.000 0.360 191 G N -1.185 107.614 108.800 -0.001 0.000 2.614 191 G HA2 -0.326 3.633 3.960 -0.001 0.000 0.303 191 G HA3 -0.326 3.633 3.960 -0.001 0.000 0.303 191 G C 0.731 175.600 174.900 -0.052 0.000 1.270 191 G CA 1.499 46.558 45.100 -0.068 0.000 0.988 191 G HN 1.672 nan 8.290 nan 0.000 0.551 192 K N 0.121 120.476 120.400 -0.076 0.000 2.283 192 K HA 0.140 4.460 4.320 -0.001 0.000 0.202 192 K C 2.565 179.059 176.600 -0.177 0.000 1.048 192 K CA 1.156 57.289 56.287 -0.255 0.000 0.948 192 K CB -0.191 31.999 32.500 -0.516 0.000 0.742 192 K HN 0.421 nan 8.250 nan 0.000 0.458 193 L N 0.701 121.959 121.223 0.058 0.000 2.362 193 L HA -0.139 4.201 4.340 -0.001 0.000 0.219 193 L C 2.465 179.351 176.870 0.028 0.000 1.134 193 L CA 0.706 55.587 54.840 0.068 0.000 0.807 193 L CB -0.418 41.641 42.059 0.001 0.000 0.927 193 L HN 0.158 nan 8.230 nan 0.000 0.447 194 E N 0.040 120.243 120.200 0.005 0.000 2.160 194 E HA -0.225 4.124 4.350 -0.001 0.000 0.195 194 E C 0.750 177.356 176.600 0.009 0.000 0.991 194 E CA 0.914 57.314 56.400 -0.000 0.000 0.810 194 E CB -0.304 29.387 29.700 -0.014 0.000 0.742 194 E HN 0.424 nan 8.360 nan 0.000 0.466 195 D N -0.533 119.874 120.400 0.012 0.000 2.339 195 D HA 0.139 4.778 4.640 -0.001 0.000 0.241 195 D C -2.004 174.337 176.300 0.069 0.000 1.183 195 D CA -2.541 51.480 54.000 0.036 0.000 0.859 195 D CB 1.565 42.386 40.800 0.035 0.000 1.067 195 D HN 0.097 nan 8.370 nan 0.000 0.484 196 P HA 0.010 nan 4.420 nan 0.000 0.230 196 P C 0.556 177.887 177.300 0.052 0.000 1.158 196 P CA 0.511 63.640 63.100 0.048 0.000 0.769 196 P CB 0.295 32.015 31.700 0.034 0.000 0.807 197 A N -1.484 121.373 122.820 0.061 0.000 2.251 197 A HA -0.019 4.300 4.320 -0.001 0.000 0.209 197 A C 0.748 178.375 177.584 0.072 0.000 1.187 197 A CA 0.125 52.193 52.037 0.052 0.000 0.823 197 A CB -1.280 17.746 19.000 0.044 0.000 0.846 197 A HN 0.200 nan 8.150 nan 0.000 0.486 198 H N 0.352 119.425 119.070 0.005 0.000 2.742 198 H HA 0.481 5.037 4.556 -0.000 0.000 0.302 198 H C -0.297 175.032 175.328 0.002 0.000 1.069 198 H CA -0.517 55.534 56.048 0.006 0.000 1.446 198 H CB 0.044 29.811 29.762 0.008 0.000 1.462 198 H HN 0.234 nan 8.280 nan 0.000 0.499 199 I N 8.134 128.427 120.570 -0.461 0.000 2.471 199 I HA 0.140 4.309 4.170 -0.001 0.000 0.286 199 I C -1.896 173.924 176.117 -0.495 0.000 1.079 199 I CA -1.911 59.187 61.300 -0.336 0.000 1.398 199 I CB 0.954 38.834 38.000 -0.200 0.000 1.403 199 I HN 0.600 nan 8.210 nan 0.000 0.530 200 P HA 0.056 nan 4.420 nan 0.000 0.271 200 P C -1.197 176.069 177.300 -0.056 0.000 1.220 200 P CA -0.326 62.691 63.100 -0.139 0.000 0.768 200 P CB 0.333 31.938 31.700 -0.158 0.000 0.848 201 D N 0.672 121.064 120.400 -0.013 0.000 2.383 201 D HA 0.050 4.689 4.640 -0.001 0.000 0.248 201 D C 1.080 177.442 176.300 0.103 0.000 1.170 201 D CA -0.446 53.580 54.000 0.043 0.000 0.977 201 D CB 0.505 41.344 40.800 0.065 0.000 1.120 201 D HN 0.199 nan 8.370 nan 0.000 0.481 202 E N -0.248 120.027 120.200 0.125 0.000 2.153 202 E HA -0.238 4.111 4.350 -0.001 0.000 0.194 202 E C 1.076 177.788 176.600 0.186 0.000 0.988 202 E CA 1.249 57.766 56.400 0.196 0.000 0.811 202 E CB -0.366 29.382 29.700 0.080 0.000 0.746 202 E HN 0.582 nan 8.360 nan 0.000 0.466 203 D N -1.168 119.285 120.400 0.089 0.000 2.350 203 D HA -0.070 4.569 4.640 -0.001 0.000 0.216 203 D C 1.539 177.814 176.300 -0.042 0.000 0.968 203 D CA 0.474 54.508 54.000 0.057 0.000 0.894 203 D CB 0.197 41.041 40.800 0.074 0.000 0.909 203 D HN 0.109 nan 8.370 nan 0.000 0.520 204 V N 0.071 119.845 119.914 -0.233 0.000 2.407 204 V HA -0.154 3.966 4.120 -0.001 0.000 0.248 204 V C 0.732 176.262 176.094 -0.940 0.000 1.055 204 V CA 0.923 62.768 62.300 -0.758 0.000 1.049 204 V CB -0.549 30.619 31.823 -1.091 0.000 0.662 204 V HN 0.092 nan 8.190 nan 0.000 0.455 205 F N 0.872 120.596 119.950 -0.376 0.000 2.427 205 F HA 0.349 4.876 4.527 -0.000 0.000 0.352 205 F C 1.258 177.027 175.800 -0.052 0.000 1.100 205 F CA 0.347 58.209 58.000 -0.230 0.000 1.191 205 F CB 0.906 39.842 39.000 -0.108 0.000 1.128 205 F HN -0.009 nan 8.300 nan 0.000 0.533 206 T N -1.998 112.709 114.554 0.254 0.000 3.087 206 T HA 0.016 4.365 4.350 -0.001 0.000 0.283 206 T C 0.664 175.551 174.700 0.311 0.000 0.956 206 T CA -0.225 62.015 62.100 0.234 0.000 0.894 206 T CB -0.120 68.873 68.868 0.207 0.000 1.160 206 T HN 0.702 nan 8.240 nan 0.000 0.532 207 W N 3.264 124.650 121.300 0.143 0.000 3.954 207 W HA 0.390 5.049 4.660 -0.001 0.000 0.217 207 W C 0.226 176.785 176.519 0.067 0.000 0.896 207 W CA 1.188 58.592 57.345 0.099 0.000 2.196 207 W CB 0.056 29.581 29.460 0.108 0.000 1.005 207 W HN 0.171 nan 8.180 nan 0.000 0.782 208 T N 1.865 116.530 114.554 0.185 0.000 2.913 208 T HA 0.418 4.768 4.350 -0.001 0.000 0.297 208 T C 0.389 175.084 174.700 -0.008 0.000 1.029 208 T CA -0.162 61.912 62.100 -0.042 0.000 1.104 208 T CB 1.482 70.273 68.868 -0.129 0.000 0.964 208 T HN 0.322 nan 8.240 nan 0.000 0.532 209 V N 1.008 120.887 119.914 -0.058 0.000 3.003 209 V HA 0.551 4.671 4.120 -0.001 0.000 0.305 209 V C 0.628 176.624 176.094 -0.163 0.000 1.078 209 V CA -0.707 61.545 62.300 -0.080 0.000 1.083 209 V CB 0.390 32.173 31.823 -0.065 0.000 1.039 209 V HN 1.236 nan 8.190 nan 0.000 0.481 210 S N 2.327 117.915 115.700 -0.186 0.000 2.585 210 S HA 0.337 4.806 4.470 -0.001 0.000 0.273 210 S C -1.555 172.926 174.600 -0.198 0.000 1.339 210 S CA -0.484 57.568 58.200 -0.246 0.000 1.028 210 S CB 0.669 63.731 63.200 -0.230 0.000 0.906 210 S HN 0.731 nan 8.310 nan 0.000 0.528 211 P HA -0.143 nan 4.420 nan 0.000 0.216 211 P C 1.404 178.594 177.300 -0.183 0.000 1.150 211 P CA 1.287 64.268 63.100 -0.198 0.000 0.843 211 P CB 0.034 31.626 31.700 -0.179 0.000 0.787 212 K N 0.093 120.403 120.400 -0.149 0.000 2.057 212 K HA -0.153 4.167 4.320 -0.001 0.000 0.207 212 K C 1.431 177.968 176.600 -0.105 0.000 1.049 212 K CA 1.771 57.989 56.287 -0.115 0.000 0.931 212 K CB -0.972 31.473 32.500 -0.092 0.000 0.714 212 K HN 0.010 nan 8.250 nan 0.000 0.440 213 D N 0.252 120.589 120.400 -0.106 0.000 2.323 213 D HA 0.063 4.702 4.640 -0.001 0.000 0.209 213 D C 0.184 176.428 176.300 -0.092 0.000 0.973 213 D CA 0.644 54.594 54.000 -0.084 0.000 0.874 213 D CB -0.142 40.616 40.800 -0.070 0.000 0.930 213 D HN 0.317 nan 8.370 nan 0.000 0.521 214 A N 2.116 124.858 122.820 -0.129 0.000 2.425 214 A HA 0.323 4.642 4.320 -0.001 0.000 0.242 214 A C -2.147 175.360 177.584 -0.130 0.000 1.077 214 A CA -0.904 51.050 52.037 -0.137 0.000 0.781 214 A CB -0.178 18.708 19.000 -0.191 0.000 1.020 214 A HN -0.072 nan 8.150 nan 0.000 0.494 215 P HA 0.034 nan 4.420 nan 0.000 0.268 215 P C -0.645 176.631 177.300 -0.040 0.000 1.204 215 P CA 0.064 63.137 63.100 -0.046 0.000 0.768 215 P CB 0.438 32.130 31.700 -0.014 0.000 0.842 216 D N 2.368 122.782 120.400 0.024 0.000 2.688 216 D HA 0.073 4.712 4.640 -0.001 0.000 0.228 216 D C -0.274 176.168 176.300 0.236 0.000 1.116 216 D CA 0.327 54.416 54.000 0.148 0.000 1.023 216 D CB -0.621 40.247 40.800 0.112 0.000 1.100 216 D HN 0.373 nan 8.370 nan 0.000 0.487 217 E N 0.819 121.187 120.200 0.280 0.000 2.354 217 E HA 0.119 4.468 4.350 -0.001 0.000 0.283 217 E C -1.270 175.483 176.600 0.256 0.000 0.938 217 E CA -0.782 55.736 56.400 0.197 0.000 0.777 217 E CB 1.253 31.011 29.700 0.097 0.000 1.222 217 E HN 0.238 nan 8.360 nan 0.000 0.423 218 E N 2.476 122.770 120.200 0.158 0.000 2.343 218 E HA 0.308 4.657 4.350 -0.001 0.000 0.269 218 E C -1.050 175.600 176.600 0.084 0.000 1.047 218 E CA -0.195 56.288 56.400 0.139 0.000 0.874 218 E CB 1.336 31.038 29.700 0.004 0.000 1.033 218 E HN 0.331 nan 8.360 nan 0.000 0.409 219 T N 4.360 118.960 114.554 0.076 0.000 2.807 219 T HA 0.393 4.742 4.350 -0.001 0.000 0.279 219 T C -0.412 174.316 174.700 0.045 0.000 0.993 219 T CA -0.564 61.566 62.100 0.050 0.000 0.970 219 T CB 0.565 69.452 68.868 0.032 0.000 0.950 219 T HN 0.381 nan 8.240 nan 0.000 0.441 220 L N 4.311 125.561 121.223 0.045 0.000 2.296 220 L HA 0.604 4.943 4.340 -0.001 0.000 0.286 220 L C -0.618 176.289 176.870 0.062 0.000 1.023 220 L CA -0.767 54.099 54.840 0.044 0.000 0.812 220 L CB 1.110 43.190 42.059 0.034 0.000 1.223 220 L HN 0.359 nan 8.230 nan 0.000 0.421 221 L N 2.966 124.229 121.223 0.066 0.000 2.342 221 L HA 0.543 4.883 4.340 -0.001 0.000 0.271 221 L C -0.319 176.605 176.870 0.089 0.000 1.008 221 L CA -0.748 54.148 54.840 0.093 0.000 0.818 221 L CB 2.274 44.389 42.059 0.094 0.000 1.296 221 L HN 0.553 nan 8.230 nan 0.000 0.427 222 E N 3.014 123.282 120.200 0.113 0.000 2.151 222 E HA 0.533 4.883 4.350 -0.001 0.000 0.275 222 E C -1.110 175.586 176.600 0.161 0.000 0.936 222 E CA -0.481 55.982 56.400 0.105 0.000 0.777 222 E CB 2.633 32.409 29.700 0.126 0.000 1.108 222 E HN 0.393 nan 8.360 nan 0.000 0.401 223 I N 3.573 124.207 120.570 0.108 0.000 2.389 223 I HA 0.254 4.424 4.170 -0.001 0.000 0.288 223 I C -0.047 176.089 176.117 0.032 0.000 0.999 223 I CA -0.626 60.722 61.300 0.080 0.000 1.129 223 I CB 1.127 39.155 38.000 0.047 0.000 1.288 223 I HN 0.372 nan 8.210 nan 0.000 0.444 224 H N 6.053 125.042 119.070 -0.135 0.000 2.463 224 H HA 0.512 5.067 4.556 -0.001 0.000 0.332 224 H C -1.219 173.957 175.328 -0.253 0.000 1.127 224 H CA -0.446 55.575 56.048 -0.045 0.000 1.238 224 H CB 1.991 31.756 29.762 0.005 0.000 1.478 224 H HN 0.322 nan 8.280 nan 0.000 0.499 225 F N 0.493 120.520 119.950 0.130 0.000 2.577 225 F HA 0.261 4.787 4.527 -0.001 0.000 0.318 225 F C 0.179 176.017 175.800 0.064 0.000 1.065 225 F CA -0.781 57.253 58.000 0.057 0.000 0.929 225 F CB 2.309 41.328 39.000 0.032 0.000 1.237 225 F HN 0.478 nan 8.300 nan 0.000 0.468 226 E N 1.774 122.104 120.200 0.216 0.000 2.244 226 E HA 0.282 4.632 4.350 -0.001 0.000 0.260 226 E C -0.876 175.777 176.600 0.088 0.000 0.884 226 E CA -0.504 55.979 56.400 0.138 0.000 0.777 226 E CB 0.603 30.365 29.700 0.103 0.000 1.197 226 E HN 0.674 nan 8.360 nan 0.000 0.416 227 N N 3.317 122.039 118.700 0.037 0.000 2.727 227 N HA -0.243 4.496 4.740 -0.001 0.000 0.249 227 N C 0.585 176.106 175.510 0.019 0.000 1.048 227 N CA 1.448 54.492 53.050 -0.011 0.000 0.714 227 N CB -1.287 37.185 38.487 -0.025 0.000 0.959 227 N HN 0.987 nan 8.380 nan 0.000 0.544 228 G N -1.226 107.617 108.800 0.072 0.000 2.179 228 G HA2 -0.317 3.642 3.960 -0.001 0.000 0.260 228 G HA3 -0.317 3.642 3.960 -0.001 0.000 0.260 228 G C 0.092 175.060 174.900 0.115 0.000 0.977 228 G CA 0.483 45.653 45.100 0.117 0.000 0.641 228 G HN 0.537 nan 8.290 nan 0.000 0.533 229 I N 1.647 122.276 120.570 0.097 0.000 2.354 229 I HA 0.333 4.503 4.170 -0.001 0.000 0.292 229 I C -2.220 173.800 176.117 -0.162 0.000 0.989 229 I CA -2.616 58.619 61.300 -0.109 0.000 1.188 229 I CB 1.943 39.917 38.000 -0.045 0.000 1.342 229 I HN -0.189 nan 8.210 nan 0.000 0.457 230 P HA -0.008 nan 4.420 nan 0.000 0.267 230 P C 0.577 177.714 177.300 -0.273 0.000 1.205 230 P CA 0.076 62.790 63.100 -0.643 0.000 0.765 230 P CB 0.772 32.077 31.700 -0.660 0.000 0.828 231 V N 0.310 120.116 119.914 -0.182 0.000 3.485 231 V HA 0.417 4.537 4.120 -0.001 0.000 0.280 231 V C 0.283 176.347 176.094 -0.049 0.000 1.495 231 V CA 0.352 62.625 62.300 -0.045 0.000 1.018 231 V CB -0.400 31.424 31.823 0.002 0.000 0.818 231 V HN 0.396 nan 8.190 nan 0.000 0.436 232 K N 0.205 120.559 120.400 -0.076 0.000 2.557 232 K HA 0.702 5.021 4.320 -0.001 0.000 0.261 232 K C -2.113 174.479 176.600 -0.012 0.000 0.932 232 K CA -0.429 55.797 56.287 -0.101 0.000 0.829 232 K CB 3.021 35.325 32.500 -0.327 0.000 1.358 232 K HN -0.004 nan 8.250 nan 0.000 0.430 233 V N 3.322 123.246 119.914 0.017 0.000 2.604 233 V HA 0.570 4.689 4.120 -0.001 0.000 0.305 233 V C -0.929 175.205 176.094 0.067 0.000 1.043 233 V CA -0.830 61.529 62.300 0.098 0.000 0.888 233 V CB 1.828 33.752 31.823 0.170 0.000 0.995 233 V HN 0.527 nan 8.190 nan 0.000 0.429 234 V N 3.634 123.620 119.914 0.119 0.000 2.531 234 V HA 0.457 4.577 4.120 -0.001 0.000 0.301 234 V C -0.195 175.975 176.094 0.126 0.000 1.034 234 V CA -0.798 61.552 62.300 0.084 0.000 0.865 234 V CB 2.052 33.933 31.823 0.097 0.000 0.995 234 V HN 0.873 nan 8.190 nan 0.000 0.424 235 N N 4.089 122.860 118.700 0.118 0.000 2.408 235 N HA 0.301 5.040 4.740 -0.001 0.000 0.257 235 N C 0.612 176.174 175.510 0.087 0.000 1.064 235 N CA -0.219 52.918 53.050 0.145 0.000 0.952 235 N CB 1.558 40.169 38.487 0.206 0.000 1.093 235 N HN 0.698 nan 8.380 nan 0.000 0.490 236 L N 2.940 124.209 121.223 0.077 0.000 2.478 236 L HA 0.014 4.353 4.340 -0.001 0.000 0.223 236 L C 2.220 179.116 176.870 0.043 0.000 1.140 236 L CA 0.568 55.440 54.840 0.054 0.000 0.842 236 L CB 0.014 42.102 42.059 0.047 0.000 0.953 236 L HN 0.562 nan 8.230 nan 0.000 0.452 237 K N 0.485 120.915 120.400 0.050 0.000 2.121 237 K HA -0.106 4.213 4.320 -0.001 0.000 0.203 237 K C 1.333 177.957 176.600 0.040 0.000 1.041 237 K CA 1.461 57.773 56.287 0.042 0.000 0.969 237 K CB 0.291 32.819 32.500 0.046 0.000 0.799 237 K HN 0.267 nan 8.250 nan 0.000 0.456 238 D N -1.843 118.589 120.400 0.052 0.000 2.433 238 D HA 0.096 4.736 4.640 -0.001 0.000 0.211 238 D C 0.954 177.272 176.300 0.030 0.000 1.114 238 D CA 0.749 54.776 54.000 0.045 0.000 0.837 238 D CB 0.740 41.576 40.800 0.059 0.000 0.984 238 D HN 0.410 nan 8.370 nan 0.000 0.505 239 G N 0.047 108.864 108.800 0.027 0.000 2.205 239 G HA2 -0.299 3.660 3.960 -0.001 0.000 0.261 239 G HA3 -0.299 3.660 3.960 -0.001 0.000 0.261 239 G C 0.524 175.410 174.900 -0.024 0.000 0.980 239 G CA 0.447 45.551 45.100 0.006 0.000 0.632 239 G HN 0.466 nan 8.290 nan 0.000 0.533 240 T N 1.638 116.167 114.554 -0.042 0.000 2.923 240 T HA 0.389 4.739 4.350 -0.001 0.000 0.304 240 T C 0.165 174.764 174.700 -0.169 0.000 1.044 240 T CA 0.945 62.955 62.100 -0.151 0.000 1.141 240 T CB 0.809 69.508 68.868 -0.280 0.000 1.023 240 T HN 0.503 nan 8.240 nan 0.000 0.533 241 E N 2.133 122.225 120.200 -0.180 0.000 2.292 241 E HA 0.433 4.782 4.350 -0.001 0.000 0.272 241 E C -0.761 175.743 176.600 -0.160 0.000 0.881 241 E CA -1.119 55.196 56.400 -0.142 0.000 0.754 241 E CB 1.691 31.337 29.700 -0.090 0.000 1.201 241 E HN 0.311 nan 8.360 nan 0.000 0.425 242 K N 1.415 121.739 120.400 -0.127 0.000 2.482 242 K HA 0.297 4.616 4.320 -0.001 0.000 0.251 242 K C 0.181 176.761 176.600 -0.033 0.000 0.936 242 K CA -0.452 55.788 56.287 -0.078 0.000 0.791 242 K CB 2.048 34.510 32.500 -0.064 0.000 1.213 242 K HN 0.732 nan 8.250 nan 0.000 0.428 243 T N -3.017 111.528 114.554 -0.015 0.000 2.964 243 T HA 0.023 4.372 4.350 -0.001 0.000 0.249 243 T C 0.428 175.155 174.700 0.045 0.000 1.000 243 T CA 0.043 62.143 62.100 0.000 0.000 0.992 243 T CB 0.039 68.896 68.868 -0.018 0.000 1.087 243 T HN 0.501 nan 8.240 nan 0.000 0.489 244 D N 3.749 124.181 120.400 0.052 0.000 2.458 244 D HA 0.169 4.808 4.640 -0.001 0.000 0.243 244 D C -1.008 175.366 176.300 0.123 0.000 1.146 244 D CA -1.737 52.308 54.000 0.075 0.000 0.877 244 D CB 1.349 42.185 40.800 0.062 0.000 1.176 244 D HN 0.000 nan 8.370 nan 0.000 0.461 245 P HA -0.178 nan 4.420 nan 0.000 0.215 245 P C 1.530 178.935 177.300 0.175 0.000 1.153 245 P CA 0.576 63.810 63.100 0.224 0.000 0.853 245 P CB 0.095 31.909 31.700 0.191 0.000 0.788 246 L N 0.496 121.780 121.223 0.101 0.000 2.027 246 L HA -0.110 4.230 4.340 -0.001 0.000 0.206 246 L C 2.307 179.290 176.870 0.189 0.000 1.074 246 L CA 1.912 56.823 54.840 0.118 0.000 0.745 246 L CB -1.391 40.713 42.059 0.074 0.000 0.898 246 L HN -0.121 nan 8.230 nan 0.000 0.433 247 E N -0.461 119.829 120.200 0.151 0.000 2.077 247 E HA -0.236 4.114 4.350 -0.001 0.000 0.193 247 E C 2.144 178.860 176.600 0.194 0.000 0.989 247 E CA 1.576 58.065 56.400 0.148 0.000 0.800 247 E CB -0.443 29.310 29.700 0.088 0.000 0.746 247 E HN 0.606 nan 8.360 nan 0.000 0.452 248 L N -0.646 120.699 121.223 0.203 0.000 2.046 248 L HA -0.089 4.250 4.340 -0.001 0.000 0.208 248 L C 2.180 179.220 176.870 0.284 0.000 1.077 248 L CA 1.634 56.612 54.840 0.230 0.000 0.747 248 L CB -0.833 41.342 42.059 0.192 0.000 0.896 248 L HN -0.026 nan 8.230 nan 0.000 0.432 249 F N 0.816 120.881 119.950 0.192 0.000 2.163 249 F HA -0.050 4.476 4.527 -0.001 0.000 0.297 249 F C 2.416 178.318 175.800 0.170 0.000 1.094 249 F CA 1.622 59.732 58.000 0.184 0.000 1.290 249 F CB -0.191 38.893 39.000 0.140 0.000 1.017 249 F HN 0.189 nan 8.300 nan 0.000 0.483 250 E N -0.974 119.389 120.200 0.272 0.000 2.110 250 E HA -0.287 4.062 4.350 -0.001 0.000 0.193 250 E C 2.000 178.694 176.600 0.157 0.000 0.988 250 E CA 1.501 58.030 56.400 0.215 0.000 0.804 250 E CB -0.602 29.244 29.700 0.243 0.000 0.745 250 E HN 0.537 nan 8.360 nan 0.000 0.458 251 Y N 1.557 121.882 120.300 0.042 0.000 2.181 251 Y HA -0.172 4.377 4.550 -0.001 0.000 0.288 251 Y C 2.048 177.925 175.900 -0.039 0.000 1.146 251 Y CA 1.199 59.310 58.100 0.017 0.000 1.164 251 Y CB -0.298 38.179 38.460 0.028 0.000 0.982 251 Y HN -0.063 nan 8.280 nan 0.000 0.515 252 L N -0.071 121.065 121.223 -0.145 0.000 2.079 252 L HA -0.284 4.055 4.340 -0.001 0.000 0.210 252 L C 2.188 178.844 176.870 -0.356 0.000 1.081 252 L CA 1.391 56.057 54.840 -0.290 0.000 0.752 252 L CB -0.707 41.200 42.059 -0.254 0.000 0.896 252 L HN 0.241 nan 8.230 nan 0.000 0.433 253 N N 0.031 118.526 118.700 -0.342 0.000 2.069 253 N HA -0.237 4.502 4.740 -0.001 0.000 0.191 253 N C 1.762 177.157 175.510 -0.192 0.000 1.031 253 N CA 1.436 54.326 53.050 -0.266 0.000 0.852 253 N CB -0.191 38.333 38.487 0.062 0.000 1.018 253 N HN 0.413 nan 8.380 nan 0.000 0.423 254 E N 0.625 120.763 120.200 -0.103 0.000 2.031 254 E HA -0.126 4.223 4.350 -0.001 0.000 0.193 254 E C 1.802 178.282 176.600 -0.200 0.000 0.994 254 E CA 1.145 57.499 56.400 -0.077 0.000 0.800 254 E CB 0.062 29.751 29.700 -0.018 0.000 0.752 254 E HN 0.020 nan 8.360 nan 0.000 0.447 255 V N 0.871 120.564 119.914 -0.369 0.000 2.295 255 V HA -0.218 3.902 4.120 -0.001 0.000 0.246 255 V C 2.459 178.408 176.094 -0.242 0.000 1.049 255 V CA 1.984 64.082 62.300 -0.337 0.000 1.024 255 V CB -1.049 30.498 31.823 -0.459 0.000 0.648 255 V HN 0.534 nan 8.190 nan 0.000 0.447 256 G N -0.443 108.194 108.800 -0.271 0.000 2.446 256 G HA2 -0.230 3.729 3.960 -0.001 0.000 0.217 256 G HA3 -0.230 3.729 3.960 -0.001 0.000 0.217 256 G C 1.783 176.521 174.900 -0.269 0.000 1.168 256 G CA 1.129 46.073 45.100 -0.259 0.000 0.771 256 G HN 0.616 nan 8.290 nan 0.000 0.551 257 A N 0.828 123.454 122.820 -0.323 0.000 1.902 257 A HA -0.040 4.279 4.320 -0.001 0.000 0.217 257 A C 2.222 179.712 177.584 -0.156 0.000 1.181 257 A CA 2.200 54.054 52.037 -0.305 0.000 0.623 257 A CB -0.459 18.351 19.000 -0.317 0.000 0.818 257 A HN 0.440 nan 8.150 nan 0.000 0.443 258 K N -0.430 119.899 120.400 -0.119 0.000 2.147 258 K HA -0.109 4.210 4.320 -0.001 0.000 0.205 258 K C 0.731 177.271 176.600 -0.099 0.000 1.049 258 K CA 1.555 57.795 56.287 -0.078 0.000 0.936 258 K CB -0.140 32.323 32.500 -0.061 0.000 0.722 258 K HN 0.450 nan 8.250 nan 0.000 0.446 259 N N -0.177 118.446 118.700 -0.128 0.000 2.235 259 N HA 0.057 4.796 4.740 -0.001 0.000 0.209 259 N C 0.099 175.512 175.510 -0.163 0.000 1.122 259 N CA 0.789 53.758 53.050 -0.136 0.000 0.845 259 N CB 1.283 39.702 38.487 -0.114 0.000 1.004 259 N HN 0.444 nan 8.380 nan 0.000 0.499 260 G N 0.664 109.364 108.800 -0.167 0.000 2.147 260 G HA2 -0.253 3.706 3.960 -0.001 0.000 0.244 260 G HA3 -0.253 3.706 3.960 -0.001 0.000 0.244 260 G C -0.025 174.770 174.900 -0.174 0.000 1.005 260 G CA 0.000 44.992 45.100 -0.181 0.000 0.713 260 G HN 0.176 nan 8.290 nan 0.000 0.515 261 V N -0.218 119.592 119.914 -0.174 0.000 2.509 261 V HA 0.702 4.821 4.120 -0.001 0.000 0.284 261 V C 1.489 177.487 176.094 -0.159 0.000 1.047 261 V CA 1.127 63.337 62.300 -0.149 0.000 0.952 261 V CB 1.238 32.975 31.823 -0.143 0.000 0.988 261 V HN 1.876 nan 8.190 nan 0.000 0.469 262 G N 4.199 112.936 108.800 -0.104 0.000 2.138 262 G HA2 -0.168 3.791 3.960 -0.001 0.000 0.193 262 G HA3 -0.168 3.791 3.960 -0.001 0.000 0.193 262 G C 0.105 175.009 174.900 0.005 0.000 0.998 262 G CA -0.466 44.590 45.100 -0.074 0.000 0.668 262 G HN 0.599 nan 8.290 nan 0.000 0.516 263 R N -0.548 119.957 120.500 0.009 0.000 2.410 263 R HA 0.700 5.039 4.340 -0.001 0.000 0.288 263 R C -0.470 175.915 176.300 0.141 0.000 1.051 263 R CA -0.439 55.724 56.100 0.104 0.000 1.021 263 R CB 1.409 31.706 30.300 -0.006 0.000 1.032 263 R HN 0.344 nan 8.270 nan 0.000 0.481 264 L N 1.822 123.187 121.223 0.237 0.000 2.464 264 L HA 0.382 4.721 4.340 -0.001 0.000 0.266 264 L C -1.728 175.287 176.870 0.242 0.000 0.965 264 L CA -0.418 54.566 54.840 0.239 0.000 0.833 264 L CB 2.199 44.440 42.059 0.303 0.000 1.296 264 L HN 0.515 nan 8.230 nan 0.000 0.405 265 D N 6.287 126.790 120.400 0.172 0.000 2.505 265 D HA 0.611 5.250 4.640 -0.001 0.000 0.250 265 D C -1.071 175.294 176.300 0.108 0.000 1.164 265 D CA -0.160 53.906 54.000 0.111 0.000 0.870 265 D CB 1.248 42.100 40.800 0.087 0.000 1.160 265 D HN 0.760 nan 8.370 nan 0.000 0.549 266 M N 1.035 120.705 119.600 0.117 0.000 2.622 266 M HA 0.580 5.060 4.480 -0.001 0.000 0.276 266 M C -1.828 174.524 176.300 0.086 0.000 1.265 266 M CA -0.918 54.447 55.300 0.108 0.000 0.850 266 M CB 2.072 34.758 32.600 0.144 0.000 1.720 266 M HN -0.099 nan 8.290 nan 0.000 0.465 267 V N 2.213 122.168 119.914 0.067 0.000 2.398 267 V HA 0.466 4.586 4.120 -0.001 0.000 0.286 267 V C -0.352 175.779 176.094 0.061 0.000 1.026 267 V CA -0.339 61.997 62.300 0.059 0.000 0.868 267 V CB 1.265 33.113 31.823 0.042 0.000 0.982 267 V HN 0.902 nan 8.190 nan 0.000 0.443 268 E N 4.253 124.503 120.200 0.085 0.000 2.244 268 E HA 0.456 4.806 4.350 -0.001 0.000 0.266 268 E C -1.097 175.572 176.600 0.115 0.000 0.914 268 E CA -1.037 55.420 56.400 0.096 0.000 0.794 268 E CB 1.764 31.558 29.700 0.155 0.000 1.210 268 E HN 0.501 nan 8.360 nan 0.000 0.414 269 N N 2.263 121.024 118.700 0.102 0.000 2.444 269 N HA 0.178 4.917 4.740 -0.001 0.000 0.271 269 N C -0.365 175.297 175.510 0.253 0.000 1.069 269 N CA -0.233 52.901 53.050 0.139 0.000 0.965 269 N CB 1.188 39.727 38.487 0.085 0.000 1.092 269 N HN 0.341 nan 8.380 nan 0.000 0.476 270 R N 0.800 121.472 120.500 0.287 0.000 2.583 270 R HA 0.159 4.499 4.340 -0.001 0.000 0.268 270 R C 0.943 177.534 176.300 0.485 0.000 1.101 270 R CA -0.456 55.900 56.100 0.427 0.000 1.180 270 R CB 0.562 31.024 30.300 0.270 0.000 1.128 270 R HN 0.468 nan 8.270 nan 0.000 0.568 271 F N 0.925 121.082 119.950 0.346 0.000 2.179 271 F HA 0.217 4.744 4.527 -0.001 0.000 0.292 271 F C 0.753 176.637 175.800 0.140 0.000 1.089 271 F CA 0.702 58.843 58.000 0.236 0.000 1.295 271 F CB 0.357 39.476 39.000 0.198 0.000 1.041 271 F HN 0.220 nan 8.300 nan 0.000 0.487 272 I N 1.196 121.827 120.570 0.102 0.000 2.307 272 I HA 0.472 4.641 4.170 -0.001 0.000 0.289 272 I C 0.438 176.584 176.117 0.048 0.000 1.021 272 I CA 0.119 61.410 61.300 -0.016 0.000 1.224 272 I CB 0.274 38.257 38.000 -0.029 0.000 1.376 272 I HN 0.390 nan 8.210 nan 0.000 0.470 273 G N 3.683 112.503 108.800 0.033 0.000 2.549 273 G HA2 -0.076 3.883 3.960 -0.001 0.000 0.404 273 G HA3 -0.076 3.883 3.960 -0.001 0.000 0.404 273 G C -0.149 174.797 174.900 0.076 0.000 1.292 273 G CA -0.208 44.922 45.100 0.050 0.000 0.935 273 G HN 0.605 nan 8.290 nan 0.000 0.512 274 I N -0.695 119.917 120.570 0.071 0.000 4.518 274 I HA 0.795 4.964 4.170 -0.001 0.000 0.231 274 I C 1.035 177.206 176.117 0.090 0.000 1.003 274 I CA 1.977 63.321 61.300 0.073 0.000 1.610 274 I CB -0.827 nan 38.000 nan 0.000 1.481 274 I HN 0.818 nan 8.210 nan 0.000 0.462 275 K N 0.112 120.557 120.400 0.074 0.000 2.435 275 K HA 0.722 5.041 4.320 -0.001 0.000 0.251 275 K C -1.253 175.390 176.600 0.071 0.000 0.954 275 K CA -0.448 55.885 56.287 0.076 0.000 0.820 275 K CB 2.094 34.626 32.500 0.054 0.000 1.292 275 K HN 0.550 nan 8.250 nan 0.000 0.436 276 S N 0.968 116.715 115.700 0.079 0.000 2.546 276 S HA 0.332 4.801 4.470 -0.001 0.000 0.272 276 S C -1.555 173.076 174.600 0.053 0.000 1.140 276 S CA -0.834 57.403 58.200 0.062 0.000 0.920 276 S CB 1.279 64.525 63.200 0.077 0.000 1.083 276 S HN 0.527 nan 8.310 nan 0.000 0.476 277 R N 2.502 123.016 120.500 0.025 0.000 2.254 277 R HA 0.610 4.949 4.340 -0.001 0.000 0.318 277 R C -0.062 176.208 176.300 -0.049 0.000 1.031 277 R CA -0.072 56.032 56.100 0.007 0.000 0.905 277 R CB 0.684 30.988 30.300 0.006 0.000 1.050 277 R HN 0.806 nan 8.270 nan 0.000 0.456 278 G N 1.738 110.485 108.800 -0.088 0.000 2.571 278 G HA2 0.515 4.474 3.960 -0.001 0.000 0.304 278 G HA3 0.515 4.474 3.960 -0.001 0.000 0.304 278 G C -1.529 173.104 174.900 -0.444 0.000 1.314 278 G CA -0.402 44.485 45.100 -0.355 0.000 0.975 278 G HN 0.384 nan 8.290 nan 0.000 0.485 279 V N 1.415 120.964 119.914 -0.609 0.000 2.448 279 V HA 0.535 4.654 4.120 -0.001 0.000 0.295 279 V C -1.229 174.573 176.094 -0.486 0.000 1.025 279 V CA -0.692 61.378 62.300 -0.384 0.000 0.859 279 V CB 0.932 32.547 31.823 -0.347 0.000 0.988 279 V HN 0.655 nan 8.190 nan 0.000 0.431 280 Y N 1.917 122.290 120.300 0.122 0.000 2.462 280 Y HA 0.600 5.150 4.550 -0.000 0.000 0.346 280 Y C 0.217 176.238 175.900 0.201 0.000 0.976 280 Y CA -0.979 57.201 58.100 0.134 0.000 1.044 280 Y CB 2.026 40.630 38.460 0.240 0.000 1.230 280 Y HN 0.573 nan 8.280 nan 0.000 0.455 281 E N 1.704 122.109 120.200 0.341 0.000 2.182 281 E HA 0.411 4.761 4.350 -0.001 0.000 0.258 281 E C -1.050 175.669 176.600 0.197 0.000 0.879 281 E CA -0.610 55.951 56.400 0.268 0.000 0.754 281 E CB 1.383 31.290 29.700 0.345 0.000 1.162 281 E HN 0.532 nan 8.360 nan 0.000 0.419 282 T N 3.740 118.326 114.554 0.054 0.000 3.504 282 T HA 0.161 4.510 4.350 -0.001 0.000 0.286 282 T C -1.999 172.574 174.700 -0.212 0.000 1.530 282 T CA -1.238 60.851 62.100 -0.018 0.000 1.652 282 T CB 0.598 69.478 68.868 0.020 0.000 0.895 282 T HN 0.251 nan 8.240 nan 0.000 0.674 283 P HA -0.068 nan 4.420 nan 0.000 0.214 283 P C 1.822 178.909 177.300 -0.356 0.000 1.162 283 P CA 1.122 63.951 63.100 -0.453 0.000 0.879 283 P CB -0.007 31.253 31.700 -0.733 0.000 0.786 284 G N 0.118 108.660 108.800 -0.429 0.000 2.394 284 G HA2 -0.115 3.844 3.960 -0.001 0.000 0.214 284 G HA3 -0.115 3.844 3.960 -0.001 0.000 0.214 284 G C 1.821 176.560 174.900 -0.268 0.000 1.176 284 G CA 0.977 45.791 45.100 -0.476 0.000 0.786 284 G HN 0.356 nan 8.290 nan 0.000 0.533 285 A N 0.240 122.983 122.820 -0.128 0.000 2.015 285 A HA 0.042 4.362 4.320 -0.001 0.000 0.219 285 A C 2.467 180.028 177.584 -0.039 0.000 1.163 285 A CA 2.267 54.342 52.037 0.062 0.000 0.646 285 A CB -0.788 18.096 19.000 -0.193 0.000 0.806 285 A HN 0.280 nan 8.150 nan 0.000 0.448 286 T N 0.529 115.009 114.554 -0.124 0.000 2.720 286 T HA -0.130 4.219 4.350 -0.001 0.000 0.268 286 T C 1.759 176.499 174.700 0.067 0.000 1.037 286 T CA 1.648 63.708 62.100 -0.065 0.000 1.144 286 T CB -0.424 68.393 68.868 -0.085 0.000 0.864 286 T HN 0.480 nan 8.240 nan 0.000 0.444 287 I N 0.493 121.086 120.570 0.038 0.000 2.179 287 I HA -0.134 4.035 4.170 -0.001 0.000 0.242 287 I C 2.321 178.563 176.117 0.208 0.000 1.088 287 I CA 0.897 62.245 61.300 0.081 0.000 1.357 287 I CB -0.387 37.614 38.000 0.003 0.000 1.051 287 I HN 0.166 nan 8.210 nan 0.000 0.409 288 L N 0.181 121.580 121.223 0.292 0.000 2.046 288 L HA -0.174 4.165 4.340 -0.001 0.000 0.208 288 L C 2.237 179.429 176.870 0.537 0.000 1.077 288 L CA 1.819 56.919 54.840 0.434 0.000 0.747 288 L CB -0.698 41.677 42.059 0.527 0.000 0.896 288 L HN 0.286 nan 8.230 nan 0.000 0.432 289 W N -0.481 120.921 121.300 0.170 0.000 2.358 289 W HA -0.225 4.435 4.660 -0.000 0.000 0.303 289 W C 2.437 179.038 176.519 0.137 0.000 1.208 289 W CA 1.083 58.521 57.345 0.156 0.000 1.274 289 W CB -0.077 29.454 29.460 0.118 0.000 1.138 289 W HN 0.187 nan 8.180 nan 0.000 0.515 290 I N 0.100 120.876 120.570 0.343 0.000 2.252 290 I HA -0.263 3.906 4.170 -0.001 0.000 0.245 290 I C 2.605 178.807 176.117 0.142 0.000 1.102 290 I CA 1.370 62.785 61.300 0.192 0.000 1.385 290 I CB -0.768 37.317 38.000 0.142 0.000 1.064 290 I HN -0.163 nan 8.210 nan 0.000 0.414 291 A N -0.152 122.790 122.820 0.203 0.000 1.902 291 A HA -0.283 4.036 4.320 -0.001 0.000 0.217 291 A C 2.339 179.954 177.584 0.053 0.000 1.181 291 A CA 1.724 53.882 52.037 0.201 0.000 0.623 291 A CB -1.069 18.143 19.000 0.353 0.000 0.818 291 A HN 0.537 nan 8.150 nan 0.000 0.443 292 H N -0.495 118.522 119.070 -0.089 0.000 2.321 292 H HA -0.157 4.398 4.556 -0.001 0.000 0.300 292 H C 2.367 177.460 175.328 -0.391 0.000 1.087 292 H CA 1.981 57.700 56.048 -0.548 0.000 1.319 292 H CB 0.016 29.557 29.762 -0.370 0.000 1.379 292 H HN 0.380 nan 8.280 nan 0.000 0.501 293 R N 1.203 121.550 120.500 -0.256 0.000 2.096 293 R HA -0.136 4.203 4.340 -0.001 0.000 0.235 293 R C 2.000 178.154 176.300 -0.243 0.000 1.127 293 R CA 2.102 58.040 56.100 -0.270 0.000 0.968 293 R CB -0.917 29.325 30.300 -0.097 0.000 0.861 293 R HN 0.425 nan 8.270 nan 0.000 0.440 294 D N -0.760 119.542 120.400 -0.163 0.000 2.117 294 D HA -0.167 4.473 4.640 -0.001 0.000 0.197 294 D C 1.738 177.925 176.300 -0.188 0.000 0.987 294 D CA 1.214 55.134 54.000 -0.133 0.000 0.829 294 D CB -0.124 40.636 40.800 -0.066 0.000 0.961 294 D HN 0.239 nan 8.370 nan 0.000 0.460 295 L N 0.963 122.021 121.223 -0.274 0.000 2.083 295 L HA -0.079 4.260 4.340 -0.001 0.000 0.209 295 L C 1.862 178.544 176.870 -0.314 0.000 1.083 295 L CA 1.730 56.392 54.840 -0.297 0.000 0.752 295 L CB -0.574 41.225 42.059 -0.434 0.000 0.899 295 L HN 0.092 nan 8.230 nan 0.000 0.433 296 E N -0.743 119.204 120.200 -0.421 0.000 2.160 296 E HA -0.195 4.154 4.350 -0.001 0.000 0.195 296 E C 2.086 178.551 176.600 -0.226 0.000 0.991 296 E CA 0.874 57.056 56.400 -0.363 0.000 0.810 296 E CB -0.486 28.944 29.700 -0.451 0.000 0.742 296 E HN 0.695 nan 8.360 nan 0.000 0.466 297 G N 1.272 109.959 108.800 -0.188 0.000 2.469 297 G HA2 -0.263 3.696 3.960 -0.001 0.000 0.220 297 G HA3 -0.263 3.696 3.960 -0.001 0.000 0.220 297 G C 1.552 176.405 174.900 -0.079 0.000 1.136 297 G CA 0.500 45.529 45.100 -0.119 0.000 0.759 297 G HN 0.251 nan 8.290 nan 0.000 0.562 298 I N 0.797 121.315 120.570 -0.087 0.000 3.783 298 I HA 0.038 4.208 4.170 -0.001 0.000 0.310 298 I C 2.481 178.584 176.117 -0.023 0.000 1.274 298 I CA 1.432 62.718 61.300 -0.023 0.000 1.294 298 I CB 0.361 38.328 38.000 -0.055 0.000 1.051 298 I HN 0.338 nan 8.210 nan 0.000 0.435 299 T N -2.441 112.064 114.554 -0.082 0.000 2.999 299 T HA 0.211 4.560 4.350 -0.001 0.000 0.247 299 T C 0.808 175.449 174.700 -0.099 0.000 1.012 299 T CA -0.169 61.882 62.100 -0.081 0.000 1.048 299 T CB 0.137 68.940 68.868 -0.108 0.000 1.020 299 T HN 0.043 nan 8.240 nan 0.000 0.478 300 M N 2.804 122.327 119.600 -0.128 0.000 2.249 300 M HA 0.365 4.845 4.480 -0.001 0.000 0.351 300 M C -0.661 175.577 176.300 -0.103 0.000 1.180 300 M CA -0.562 54.656 55.300 -0.136 0.000 1.127 300 M CB 1.204 33.697 32.600 -0.179 0.000 1.546 300 M HN 0.163 nan 8.290 nan 0.000 0.461 301 D N 2.774 123.116 120.400 -0.096 0.000 2.443 301 D HA -0.019 4.621 4.640 -0.001 0.000 0.239 301 D C 1.013 177.270 176.300 -0.073 0.000 1.136 301 D CA 0.373 54.327 54.000 -0.078 0.000 0.879 301 D CB 0.959 41.714 40.800 -0.074 0.000 1.195 301 D HN 0.646 nan 8.370 nan 0.000 0.443 302 K N 2.225 122.590 120.400 -0.058 0.000 2.032 302 K HA -0.210 4.109 4.320 -0.001 0.000 0.209 302 K C 1.189 177.777 176.600 -0.019 0.000 1.048 302 K CA 1.269 57.531 56.287 -0.042 0.000 0.927 302 K CB 0.128 32.602 32.500 -0.042 0.000 0.712 302 K HN 0.497 nan 8.250 nan 0.000 0.441 303 E N 0.346 120.529 120.200 -0.029 0.000 2.158 303 E HA -0.094 4.255 4.350 -0.001 0.000 0.191 303 E C 2.162 178.762 176.600 -0.000 0.000 0.982 303 E CA 0.701 57.094 56.400 -0.011 0.000 0.823 303 E CB -0.128 29.552 29.700 -0.033 0.000 0.766 303 E HN 0.156 nan 8.360 nan 0.000 0.468 304 V N 1.911 121.798 119.914 -0.044 0.000 2.295 304 V HA -0.268 3.852 4.120 -0.001 0.000 0.246 304 V C 2.563 178.590 176.094 -0.112 0.000 1.049 304 V CA 2.012 64.263 62.300 -0.081 0.000 1.024 304 V CB -0.531 31.227 31.823 -0.109 0.000 0.648 304 V HN 0.259 nan 8.190 nan 0.000 0.447 305 M N -0.435 119.101 119.600 -0.107 0.000 2.080 305 M HA -0.270 4.209 4.480 -0.001 0.000 0.260 305 M C 2.267 178.503 176.300 -0.106 0.000 1.068 305 M CA 2.525 57.741 55.300 -0.139 0.000 1.109 305 M CB -0.454 32.076 32.600 -0.118 0.000 1.342 305 M HN 0.561 nan 8.290 nan 0.000 0.405 306 H N 0.182 119.187 119.070 -0.108 0.000 2.319 306 H HA -0.133 4.423 4.556 -0.001 0.000 0.299 306 H C 1.782 177.064 175.328 -0.076 0.000 1.092 306 H CA 2.406 58.406 56.048 -0.080 0.000 1.302 306 H CB -0.165 29.563 29.762 -0.058 0.000 1.373 306 H HN 0.413 nan 8.280 nan 0.000 0.497 307 L N -0.168 121.076 121.223 0.035 0.000 2.056 307 L HA -0.155 4.185 4.340 -0.001 0.000 0.207 307 L C 2.868 179.676 176.870 -0.104 0.000 1.078 307 L CA 1.135 55.975 54.840 0.001 0.000 0.749 307 L CB -0.425 41.649 42.059 0.024 0.000 0.901 307 L HN 0.272 nan 8.230 nan 0.000 0.433 308 R N 0.660 121.033 120.500 -0.213 0.000 2.083 308 R HA -0.194 4.145 4.340 -0.001 0.000 0.237 308 R C 1.697 177.802 176.300 -0.324 0.000 1.137 308 R CA 2.052 57.893 56.100 -0.431 0.000 0.951 308 R CB -0.595 29.328 30.300 -0.629 0.000 0.851 308 R HN 0.347 nan 8.270 nan 0.000 0.434 309 D N 0.224 120.465 120.400 -0.267 0.000 2.178 309 D HA -0.165 4.475 4.640 -0.001 0.000 0.202 309 D C 1.826 178.036 176.300 -0.151 0.000 0.974 309 D CA 0.958 54.838 54.000 -0.201 0.000 0.841 309 D CB -0.263 40.409 40.800 -0.213 0.000 0.953 309 D HN 0.274 nan 8.370 nan 0.000 0.478 310 M N -0.153 119.328 119.600 -0.199 0.000 2.213 310 M HA -0.115 4.364 4.480 -0.001 0.000 0.263 310 M C 1.367 177.673 176.300 0.009 0.000 1.062 310 M CA 1.241 56.473 55.300 -0.114 0.000 1.105 310 M CB 0.139 32.663 32.600 -0.127 0.000 1.385 310 M HN -0.011 nan 8.290 nan 0.000 0.417 311 L N -0.741 120.527 121.223 0.075 0.000 2.529 311 L HA 0.140 4.479 4.340 -0.001 0.000 0.223 311 L C 2.477 179.533 176.870 0.310 0.000 1.113 311 L CA 0.181 55.145 54.840 0.207 0.000 0.861 311 L CB -0.497 41.761 42.059 0.332 0.000 1.012 311 L HN 0.283 nan 8.230 nan 0.000 0.461 312 A N 1.049 124.017 122.820 0.246 0.000 1.930 312 A HA -0.050 4.269 4.320 -0.001 0.000 0.217 312 A C -0.208 177.546 177.584 0.283 0.000 1.175 312 A CA 1.181 53.404 52.037 0.309 0.000 0.627 312 A CB -1.423 17.659 19.000 0.136 0.000 0.815 312 A HN 0.238 nan 8.150 nan 0.000 0.443 313 P HA -0.180 nan 4.420 nan 0.000 0.215 313 P C 1.490 178.891 177.300 0.168 0.000 1.153 313 P CA 1.654 64.841 63.100 0.145 0.000 0.853 313 P CB 0.042 31.784 31.700 0.069 0.000 0.788 314 K N -0.638 119.856 120.400 0.157 0.000 2.057 314 K HA -0.145 4.174 4.320 -0.001 0.000 0.207 314 K C 1.889 178.581 176.600 0.153 0.000 1.049 314 K CA 1.373 57.737 56.287 0.127 0.000 0.931 314 K CB -1.456 31.099 32.500 0.092 0.000 0.714 314 K HN -0.018 nan 8.250 nan 0.000 0.440 315 F N 0.678 120.638 119.950 0.017 0.000 2.095 315 F HA -0.139 4.387 4.527 -0.001 0.000 0.298 315 F C 1.897 177.720 175.800 0.038 0.000 1.104 315 F CA 1.793 59.759 58.000 -0.057 0.000 1.232 315 F CB -0.700 38.268 39.000 -0.053 0.000 0.987 315 F HN 0.098 nan 8.300 nan 0.000 0.475 316 A N -0.225 122.730 122.820 0.225 0.000 1.930 316 A HA -0.219 4.100 4.320 -0.001 0.000 0.217 316 A C 2.260 179.956 177.584 0.185 0.000 1.175 316 A CA 1.636 53.781 52.037 0.180 0.000 0.627 316 A CB -1.017 18.173 19.000 0.316 0.000 0.815 316 A HN 0.580 nan 8.150 nan 0.000 0.443 317 E N 0.128 120.467 120.200 0.231 0.000 2.058 317 E HA -0.200 4.149 4.350 -0.001 0.000 0.194 317 E C 1.937 178.586 176.600 0.082 0.000 0.997 317 E CA 1.335 57.867 56.400 0.219 0.000 0.801 317 E CB -0.253 29.557 29.700 0.183 0.000 0.746 317 E HN 0.634 nan 8.360 nan 0.000 0.450 318 L N 0.604 121.841 121.223 0.023 0.000 2.012 318 L HA -0.213 4.126 4.340 -0.001 0.000 0.210 318 L C 2.656 179.522 176.870 -0.006 0.000 1.073 318 L CA 1.092 55.941 54.840 0.015 0.000 0.748 318 L CB -0.431 41.579 42.059 -0.081 0.000 0.891 318 L HN 0.254 nan 8.230 nan 0.000 0.431 319 I N -1.445 119.069 120.570 -0.093 0.000 2.179 319 I HA -0.355 3.814 4.170 -0.001 0.000 0.242 319 I C 2.576 178.669 176.117 -0.041 0.000 1.088 319 I CA 1.555 62.845 61.300 -0.016 0.000 1.357 319 I CB -0.462 37.517 38.000 -0.034 0.000 1.051 319 I HN 0.149 nan 8.210 nan 0.000 0.409 320 Y N 2.251 122.422 120.300 -0.215 0.000 2.165 320 Y HA -0.289 4.260 4.550 -0.001 0.000 0.286 320 Y C 2.284 177.996 175.900 -0.313 0.000 1.155 320 Y CA 1.857 59.752 58.100 -0.341 0.000 1.164 320 Y CB -0.224 37.777 38.460 -0.766 0.000 0.978 320 Y HN 0.206 nan 8.280 nan 0.000 0.513 321 N N -0.484 118.087 118.700 -0.215 0.000 2.457 321 N HA 0.062 4.801 4.740 -0.001 0.000 0.180 321 N C 1.329 176.522 175.510 -0.529 0.000 1.050 321 N CA 1.278 53.987 53.050 -0.568 0.000 0.906 321 N CB 0.052 38.028 38.487 -0.851 0.000 0.968 321 N HN 0.515 nan 8.380 nan 0.000 0.445 322 G N -0.515 108.069 108.800 -0.360 0.000 2.148 322 G HA2 -0.222 3.737 3.960 -0.001 0.000 0.203 322 G HA3 -0.222 3.737 3.960 -0.001 0.000 0.203 322 G C 0.020 174.696 174.900 -0.373 0.000 0.993 322 G CA -0.440 44.440 45.100 -0.368 0.000 0.661 322 G HN 0.267 nan 8.290 nan 0.000 0.518 323 F N 0.429 120.342 119.950 -0.062 0.000 2.798 323 F HA 0.359 4.886 4.527 -0.001 0.000 0.291 323 F C 1.827 177.605 175.800 -0.036 0.000 1.174 323 F CA -0.764 57.220 58.000 -0.027 0.000 1.392 323 F CB -0.121 38.839 39.000 -0.068 0.000 0.966 323 F HN 0.404 nan 8.300 nan 0.000 0.509 324 W N 0.191 121.403 121.300 -0.148 0.000 2.321 324 W HA -0.222 4.438 4.660 -0.000 0.000 0.306 324 W C 0.096 176.383 176.519 -0.388 0.000 1.217 324 W CA 1.714 58.849 57.345 -0.349 0.000 1.257 324 W CB -0.252 28.886 29.460 -0.536 0.000 1.145 324 W HN 0.040 nan 8.180 nan 0.000 0.509 325 F N 1.671 121.780 119.950 0.265 0.000 2.753 325 F HA 0.154 4.680 4.527 -0.001 0.000 0.314 325 F C 0.594 176.474 175.800 0.133 0.000 1.215 325 F CA -0.241 57.866 58.000 0.179 0.000 1.243 325 F CB -0.504 38.619 39.000 0.205 0.000 1.400 325 F HN -0.317 nan 8.300 nan 0.000 0.548 326 S N -0.958 114.861 115.700 0.198 0.000 2.607 326 S HA 0.568 5.038 4.470 -0.001 0.000 0.303 326 S C -2.040 172.610 174.600 0.085 0.000 1.086 326 S CA -1.600 56.704 58.200 0.173 0.000 0.995 326 S CB 2.324 65.640 63.200 0.194 0.000 1.084 326 S HN -0.052 nan 8.310 nan 0.000 0.507 327 P HA -0.137 nan 4.420 nan 0.000 0.217 327 P C 1.463 178.777 177.300 0.022 0.000 1.150 327 P CA 1.289 64.413 63.100 0.041 0.000 0.832 327 P CB -0.073 31.642 31.700 0.024 0.000 0.787 328 E N -0.087 120.091 120.200 -0.037 0.000 2.106 328 E HA -0.175 4.175 4.350 -0.001 0.000 0.192 328 E C 1.939 178.538 176.600 -0.003 0.000 0.984 328 E CA 1.099 57.459 56.400 -0.067 0.000 0.806 328 E CB -1.160 28.439 29.700 -0.168 0.000 0.750 328 E HN 0.144 nan 8.360 nan 0.000 0.458 329 M N 1.751 121.320 119.600 -0.052 0.000 2.117 329 M HA -0.119 4.360 4.480 -0.001 0.000 0.262 329 M C 1.832 178.077 176.300 -0.092 0.000 1.065 329 M CA 1.753 56.982 55.300 -0.119 0.000 1.114 329 M CB -0.125 32.324 32.600 -0.251 0.000 1.361 329 M HN 0.061 nan 8.290 nan 0.000 0.408 330 E N -0.998 119.180 120.200 -0.035 0.000 2.077 330 E HA -0.225 4.124 4.350 -0.001 0.000 0.193 330 E C 1.882 178.493 176.600 0.019 0.000 0.989 330 E CA 1.577 57.968 56.400 -0.015 0.000 0.800 330 E CB -0.557 29.159 29.700 0.027 0.000 0.746 330 E HN 0.601 nan 8.360 nan 0.000 0.452 331 F N 1.588 121.487 119.950 -0.086 0.000 2.069 331 F HA -0.232 4.294 4.527 -0.001 0.000 0.298 331 F C 1.956 177.690 175.800 -0.111 0.000 1.113 331 F CA 1.490 59.443 58.000 -0.078 0.000 1.214 331 F CB -0.112 38.846 39.000 -0.069 0.000 0.978 331 F HN -0.088 nan 8.300 nan 0.000 0.474 332 L N -0.303 120.931 121.223 0.019 0.000 2.056 332 L HA -0.217 4.123 4.340 -0.001 0.000 0.207 332 L C 2.522 179.150 176.870 -0.403 0.000 1.078 332 L CA 1.095 55.768 54.840 -0.278 0.000 0.749 332 L CB -0.794 41.037 42.059 -0.380 0.000 0.901 332 L HN 0.237 nan 8.230 nan 0.000 0.433 333 L N -0.318 120.752 121.223 -0.256 0.000 2.083 333 L HA -0.218 4.122 4.340 -0.001 0.000 0.209 333 L C 2.878 179.681 176.870 -0.113 0.000 1.083 333 L CA 1.046 55.781 54.840 -0.176 0.000 0.752 333 L CB -0.640 41.341 42.059 -0.129 0.000 0.899 333 L HN 0.261 nan 8.230 nan 0.000 0.433 334 A N 0.032 122.772 122.820 -0.133 0.000 1.883 334 A HA -0.242 4.077 4.320 -0.001 0.000 0.217 334 A C 2.504 180.021 177.584 -0.111 0.000 1.186 334 A CA 2.027 53.992 52.037 -0.121 0.000 0.624 334 A CB -0.732 18.178 19.000 -0.150 0.000 0.822 334 A HN 0.428 nan 8.150 nan 0.000 0.444 335 A N -1.392 121.345 122.820 -0.138 0.000 1.897 335 A HA 0.105 4.425 4.320 -0.001 0.000 0.215 335 A C 1.920 179.544 177.584 0.066 0.000 1.181 335 A CA 1.454 53.456 52.037 -0.057 0.000 0.620 335 A CB -0.674 18.286 19.000 -0.066 0.000 0.821 335 A HN 0.413 nan 8.150 nan 0.000 0.443 336 F N 0.250 120.058 119.950 -0.238 0.000 2.171 336 F HA -0.066 4.460 4.527 -0.001 0.000 0.300 336 F C 2.544 178.219 175.800 -0.208 0.000 1.090 336 F CA 1.013 58.848 58.000 -0.274 0.000 1.293 336 F CB -0.576 38.156 39.000 -0.446 0.000 1.013 336 F HN 0.150 nan 8.300 nan 0.000 0.486 337 R N 0.106 120.617 120.500 0.018 0.000 2.081 337 R HA -0.177 4.162 4.340 -0.001 0.000 0.235 337 R C 2.200 178.467 176.300 -0.055 0.000 1.131 337 R CA 1.371 57.453 56.100 -0.029 0.000 0.960 337 R CB -0.407 29.875 30.300 -0.029 0.000 0.856 337 R HN 0.096 nan 8.270 nan 0.000 0.436 338 K N 1.136 121.500 120.400 -0.061 0.000 2.063 338 K HA -0.094 4.225 4.320 -0.001 0.000 0.208 338 K C 1.793 178.334 176.600 -0.100 0.000 1.048 338 K CA 1.737 57.977 56.287 -0.077 0.000 0.928 338 K CB -0.361 32.093 32.500 -0.077 0.000 0.713 338 K HN 0.138 nan 8.250 nan 0.000 0.442 339 A N 0.313 123.061 122.820 -0.121 0.000 2.070 339 A HA -0.135 4.184 4.320 -0.001 0.000 0.220 339 A C 1.759 179.246 177.584 -0.163 0.000 1.159 339 A CA 1.337 53.275 52.037 -0.165 0.000 0.656 339 A CB -0.369 18.487 19.000 -0.240 0.000 0.800 339 A HN 0.395 nan 8.150 nan 0.000 0.453 340 Q N 0.328 120.049 119.800 -0.132 0.000 2.425 340 Q HA 0.052 4.391 4.340 -0.001 0.000 0.204 340 Q C -0.211 175.722 176.000 -0.111 0.000 0.933 340 Q CA 0.156 55.893 55.803 -0.111 0.000 0.939 340 Q CB 0.013 28.712 28.738 -0.064 0.000 1.044 340 Q HN 0.747 nan 8.270 nan 0.000 0.513 341 E N 2.218 122.347 120.200 -0.120 0.000 2.480 341 E HA -0.054 4.296 4.350 -0.001 0.000 0.258 341 E C 0.118 176.598 176.600 -0.200 0.000 0.984 341 E CA -0.079 56.236 56.400 -0.142 0.000 0.930 341 E CB 0.221 29.844 29.700 -0.129 0.000 0.936 341 E HN 0.130 nan 8.360 nan 0.000 0.466 342 N N 0.722 119.260 118.700 -0.270 0.000 2.828 342 N HA -0.176 4.564 4.740 -0.001 0.000 0.248 342 N C -0.619 174.758 175.510 -0.222 0.000 1.044 342 N CA 0.634 53.436 53.050 -0.413 0.000 0.851 342 N CB -1.329 36.816 38.487 -0.570 0.000 1.136 342 N HN 0.199 nan 8.380 nan 0.000 0.572 343 V N 1.469 121.290 119.914 -0.155 0.000 2.266 343 V HA 0.140 4.259 4.120 -0.001 0.000 0.240 343 V C 0.637 176.706 176.094 -0.041 0.000 1.225 343 V CA 0.673 62.892 62.300 -0.135 0.000 1.237 343 V CB -0.011 31.700 31.823 -0.186 0.000 1.343 343 V HN 0.156 nan 8.190 nan 0.000 0.496 344 T N 2.701 117.269 114.554 0.022 0.000 3.011 344 T HA 0.759 5.109 4.350 -0.001 0.000 0.303 344 T C 0.268 175.071 174.700 0.171 0.000 0.997 344 T CA 0.085 62.274 62.100 0.147 0.000 1.007 344 T CB 1.817 70.796 68.868 0.185 0.000 1.017 344 T HN 0.886 nan 8.240 nan 0.000 0.443 345 G N 2.394 111.311 108.800 0.194 0.000 2.368 345 G HA2 0.493 4.452 3.960 -0.001 0.000 0.269 345 G HA3 0.493 4.452 3.960 -0.001 0.000 0.269 345 G C -2.171 172.822 174.900 0.155 0.000 1.291 345 G CA -0.833 44.353 45.100 0.145 0.000 0.903 345 G HN 0.809 nan 8.290 nan 0.000 0.483 346 K N -1.333 119.107 120.400 0.067 0.000 2.502 346 K HA 0.791 5.111 4.320 -0.001 0.000 0.257 346 K C -1.619 174.984 176.600 0.006 0.000 0.938 346 K CA -0.949 55.288 56.287 -0.084 0.000 0.819 346 K CB 2.726 34.941 32.500 -0.475 0.000 1.333 346 K HN 0.638 nan 8.250 nan 0.000 0.434 347 V N 1.539 121.480 119.914 0.045 0.000 2.588 347 V HA 0.355 4.475 4.120 -0.001 0.000 0.304 347 V C -0.654 175.467 176.094 0.045 0.000 1.042 347 V CA -0.725 61.611 62.300 0.059 0.000 0.877 347 V CB 2.061 33.957 31.823 0.121 0.000 0.996 347 V HN 0.917 nan 8.190 nan 0.000 0.425 348 T N 4.517 119.087 114.554 0.026 0.000 2.744 348 T HA 0.544 4.894 4.350 -0.001 0.000 0.291 348 T C -0.222 174.499 174.700 0.036 0.000 0.957 348 T CA -0.319 61.799 62.100 0.030 0.000 1.002 348 T CB 1.184 70.061 68.868 0.014 0.000 0.919 348 T HN 0.717 nan 8.240 nan 0.000 0.468 349 V N 1.302 121.245 119.914 0.048 0.000 2.495 349 V HA 0.793 4.913 4.120 -0.001 0.000 0.298 349 V C 0.139 176.256 176.094 0.038 0.000 1.031 349 V CA -0.949 61.378 62.300 0.045 0.000 0.871 349 V CB 1.781 33.640 31.823 0.060 0.000 0.988 349 V HN 0.755 nan 8.190 nan 0.000 0.432 350 S N 4.883 120.602 115.700 0.032 0.000 2.499 350 S HA 0.718 5.188 4.470 -0.001 0.000 0.279 350 S C -0.507 174.123 174.600 0.051 0.000 1.219 350 S CA -0.543 57.678 58.200 0.034 0.000 1.062 350 S CB 0.109 63.320 63.200 0.019 0.000 0.978 350 S HN 0.687 nan 8.310 nan 0.000 0.489 351 I N 5.275 125.882 120.570 0.061 0.000 2.389 351 I HA 0.439 4.608 4.170 -0.001 0.000 0.288 351 I C -1.310 174.887 176.117 0.133 0.000 0.999 351 I CA -0.747 60.589 61.300 0.060 0.000 1.129 351 I CB 1.612 39.617 38.000 0.008 0.000 1.288 351 I HN 0.741 nan 8.210 nan 0.000 0.444 352 Y N 6.121 126.400 120.300 -0.034 0.000 2.313 352 Y HA 0.238 4.788 4.550 -0.001 0.000 0.320 352 Y C -0.420 175.456 175.900 -0.039 0.000 1.171 352 Y CA -1.367 56.714 58.100 -0.033 0.000 1.093 352 Y CB 1.018 39.464 38.460 -0.024 0.000 1.224 352 Y HN 0.527 nan 8.280 nan 0.000 0.421 353 K N 5.154 125.217 120.400 -0.561 0.000 3.777 353 K HA -0.236 4.083 4.320 -0.001 0.000 0.276 353 K C 1.000 177.444 176.600 -0.260 0.000 0.877 353 K CA 1.401 57.382 56.287 -0.511 0.000 0.724 353 K CB -1.421 30.584 32.500 -0.826 0.000 1.589 353 K HN 1.446 nan 8.250 nan 0.000 0.444 354 G N -0.315 108.381 108.800 -0.173 0.000 2.241 354 G HA2 -0.292 3.668 3.960 -0.001 0.000 0.244 354 G HA3 -0.292 3.668 3.960 -0.001 0.000 0.244 354 G C -0.071 174.794 174.900 -0.058 0.000 0.998 354 G CA 0.175 45.206 45.100 -0.114 0.000 0.621 354 G HN 0.489 nan 8.290 nan 0.000 0.519 355 N N 0.309 118.997 118.700 -0.020 0.000 2.479 355 N HA 0.492 5.231 4.740 -0.001 0.000 0.285 355 N C -0.635 174.894 175.510 0.031 0.000 1.075 355 N CA -0.015 53.051 53.050 0.027 0.000 0.967 355 N CB 2.295 40.832 38.487 0.083 0.000 1.137 355 N HN 0.103 nan 8.380 nan 0.000 0.472 356 V N 3.007 122.938 119.914 0.028 0.000 2.325 356 V HA 0.273 4.393 4.120 -0.001 0.000 0.280 356 V C -0.377 175.741 176.094 0.039 0.000 1.016 356 V CA -0.559 61.761 62.300 0.032 0.000 0.818 356 V CB 0.993 32.834 31.823 0.030 0.000 1.019 356 V HN 0.581 nan 8.190 nan 0.000 0.434 357 M N 8.461 128.084 119.600 0.039 0.000 2.043 357 M HA 0.611 5.091 4.480 -0.001 0.000 0.322 357 M C -2.891 173.424 176.300 0.024 0.000 0.962 357 M CA -2.455 52.863 55.300 0.030 0.000 0.927 357 M CB 1.809 34.424 32.600 0.026 0.000 1.466 357 M HN 0.198 nan 8.290 nan 0.000 0.412 358 P HA 0.038 nan 4.420 nan 0.000 0.264 358 P C 0.354 177.654 177.300 0.000 0.000 1.193 358 P CA -0.066 63.042 63.100 0.014 0.000 0.763 358 P CB 0.376 32.080 31.700 0.006 0.000 0.810 359 V N 0.570 120.483 119.914 -0.002 0.000 3.548 359 V HA 0.731 4.851 4.120 -0.001 0.000 0.279 359 V C 0.312 176.393 176.094 -0.021 0.000 1.446 359 V CA 0.440 62.733 62.300 -0.012 0.000 1.023 359 V CB -0.281 31.537 31.823 -0.010 0.000 0.820 359 V HN 0.546 nan 8.190 nan 0.000 0.438 360 A N 1.347 124.156 122.820 -0.019 0.000 2.599 360 A HA 0.898 5.217 4.320 -0.001 0.000 0.294 360 A C -1.003 176.570 177.584 -0.019 0.000 1.055 360 A CA -0.581 51.440 52.037 -0.026 0.000 0.683 360 A CB 1.724 20.714 19.000 -0.017 0.000 1.278 360 A HN 0.723 nan 8.150 nan 0.000 0.412 361 R N 0.328 120.814 120.500 -0.024 0.000 2.692 361 R HA 0.716 5.055 4.340 -0.001 0.000 0.269 361 R C -2.300 174.026 176.300 0.043 0.000 1.030 361 R CA -0.662 55.436 56.100 -0.005 0.000 0.882 361 R CB 0.758 31.032 30.300 -0.045 0.000 1.250 361 R HN 1.436 nan 8.270 nan 0.000 0.465 362 Y N -0.128 120.133 120.300 -0.066 0.000 2.513 362 Y HA 0.621 5.170 4.550 -0.001 0.000 0.340 362 Y C -1.675 174.217 175.900 -0.013 0.000 1.055 362 Y CA -0.370 57.703 58.100 -0.045 0.000 1.020 362 Y CB 2.479 40.914 38.460 -0.042 0.000 1.301 362 Y HN 0.930 nan 8.280 nan 0.000 0.453 363 S N 6.069 121.186 115.700 -0.972 0.000 2.572 363 S HA 0.466 4.935 4.470 -0.001 0.000 0.274 363 S C -2.562 171.495 174.600 -0.905 0.000 1.150 363 S CA -1.591 56.222 58.200 -0.645 0.000 0.944 363 S CB 1.806 64.872 63.200 -0.222 0.000 1.071 363 S HN 0.506 nan 8.310 nan 0.000 0.479 364 P HA 0.024 nan 4.420 nan 0.000 0.226 364 P C -0.247 176.735 177.300 -0.529 0.000 1.153 364 P CA 0.952 63.768 63.100 -0.472 0.000 0.777 364 P CB -0.179 31.248 31.700 -0.455 0.000 0.794 365 Y N 0.302 120.516 120.300 -0.143 0.000 2.883 365 Y HA 0.368 4.918 4.550 -0.001 0.000 0.385 365 Y C 0.956 176.793 175.900 -0.104 0.000 1.067 365 Y CA -0.384 57.658 58.100 -0.096 0.000 1.682 365 Y CB -0.234 38.181 38.460 -0.076 0.000 1.606 365 Y HN -0.066 nan 8.280 nan 0.000 0.508 366 S N -2.206 113.472 115.700 -0.037 0.000 2.579 366 S HA 0.564 5.033 4.470 -0.001 0.000 0.272 366 S C 0.779 175.343 174.600 -0.060 0.000 1.141 366 S CA -0.364 57.822 58.200 -0.023 0.000 0.843 366 S CB 0.647 63.858 63.200 0.019 0.000 1.122 366 S HN 0.267 nan 8.310 nan 0.000 0.468 367 L N 0.499 121.644 121.223 -0.130 0.000 2.261 367 L HA 0.131 4.470 4.340 -0.001 0.000 0.216 367 L C 2.095 178.806 176.870 -0.265 0.000 1.114 367 L CA 1.728 56.427 54.840 -0.235 0.000 0.777 367 L CB -2.223 nan 42.059 nan 0.000 0.910 367 L HN 0.927 nan 8.230 nan 0.000 0.440 368 Y N -0.902 119.370 120.300 -0.046 0.000 2.529 368 Y HA 0.146 4.695 4.550 -0.001 0.000 0.290 368 Y C 1.496 177.400 175.900 0.008 0.000 1.177 368 Y CA -0.225 57.863 58.100 -0.019 0.000 1.305 368 Y CB -0.314 38.135 38.460 -0.019 0.000 1.047 368 Y HN 0.549 nan 8.280 nan 0.000 0.522 369 N N 2.458 121.207 118.700 0.081 0.000 2.416 369 N HA 0.131 4.870 4.740 -0.001 0.000 0.271 369 N C -1.705 173.855 175.510 0.083 0.000 1.245 369 N CA -0.339 52.763 53.050 0.085 0.000 0.940 369 N CB 0.307 38.776 38.487 -0.031 0.000 1.175 369 N HN 0.280 nan 8.380 nan 0.000 0.483 380 G N 0.664 109.481 108.800 0.028 0.000 3.026 380 G HA2 0.459 4.419 3.960 -0.001 0.000 0.208 380 G HA3 0.459 4.419 3.960 -0.001 0.000 0.208 380 G C 0.266 175.283 174.900 0.196 0.000 1.169 380 G CA 0.790 45.943 45.100 0.088 0.000 0.788 380 G HN 0.967 nan 8.290 nan 0.000 0.533 381 F N -0.610 119.306 119.950 -0.056 0.000 2.741 381 F HA 0.666 5.192 4.527 -0.001 0.000 0.313 381 F C -1.508 174.264 175.800 -0.046 0.000 1.153 381 F CA -1.910 56.056 58.000 -0.055 0.000 0.931 381 F CB 1.061 40.013 39.000 -0.081 0.000 1.335 381 F HN 0.056 nan 8.300 nan 0.000 0.460 382 D N 0.424 120.801 120.400 -0.038 0.000 2.732 382 D HA 0.598 5.238 4.640 -0.001 0.000 0.292 382 D C 0.540 176.840 176.300 0.001 0.000 1.135 382 D CA -0.331 53.576 54.000 -0.154 0.000 1.071 382 D CB 1.078 41.826 40.800 -0.086 0.000 1.457 382 D HN 0.791 nan 8.370 nan 0.000 0.547 383 A N -0.615 122.188 122.820 -0.028 0.000 2.019 383 A HA -0.094 4.225 4.320 -0.001 0.000 0.219 383 A C 1.879 179.502 177.584 0.064 0.000 1.164 383 A CA 2.082 54.138 52.037 0.032 0.000 0.644 383 A CB -1.312 17.690 19.000 0.002 0.000 0.805 383 A HN 0.616 nan 8.150 nan 0.000 0.449 384 T N 0.274 114.858 114.554 0.050 0.000 2.821 384 T HA -0.113 4.236 4.350 -0.001 0.000 0.267 384 T C 1.432 176.184 174.700 0.087 0.000 1.046 384 T CA 1.414 63.548 62.100 0.057 0.000 1.139 384 T CB -0.344 68.546 68.868 0.038 0.000 0.871 384 T HN 0.493 nan 8.240 nan 0.000 0.454 385 D N 1.218 121.687 120.400 0.115 0.000 2.117 385 D HA -0.037 4.603 4.640 -0.001 0.000 0.197 385 D C 2.455 178.848 176.300 0.155 0.000 0.987 385 D CA 0.955 55.037 54.000 0.137 0.000 0.829 385 D CB -0.373 40.532 40.800 0.177 0.000 0.961 385 D HN 0.261 nan 8.370 nan 0.000 0.460 386 S N 0.601 116.410 115.700 0.181 0.000 2.370 386 S HA -0.194 4.275 4.470 -0.001 0.000 0.226 386 S C 1.810 176.526 174.600 0.193 0.000 1.033 386 S CA 1.108 59.412 58.200 0.175 0.000 1.011 386 S CB -0.099 63.208 63.200 0.178 0.000 0.852 386 S HN 0.285 nan 8.310 nan 0.000 0.457 387 K N 0.896 121.381 120.400 0.140 0.000 2.032 387 K HA -0.121 4.198 4.320 -0.001 0.000 0.209 387 K C 2.263 178.934 176.600 0.117 0.000 1.048 387 K CA 1.471 57.825 56.287 0.111 0.000 0.927 387 K CB -0.613 31.932 32.500 0.076 0.000 0.712 387 K HN 0.389 nan 8.250 nan 0.000 0.441 388 G N 0.561 109.435 108.800 0.122 0.000 2.404 388 G HA2 -0.274 3.686 3.960 -0.001 0.000 0.215 388 G HA3 -0.274 3.686 3.960 -0.001 0.000 0.215 388 G C 1.360 176.343 174.900 0.138 0.000 1.174 388 G CA 0.628 45.791 45.100 0.104 0.000 0.780 388 G HN 0.404 nan 8.290 nan 0.000 0.537 389 F N 1.482 121.449 119.950 0.028 0.000 2.095 389 F HA -0.105 4.422 4.527 -0.001 0.000 0.298 389 F C 2.508 178.377 175.800 0.115 0.000 1.104 389 F CA 1.552 59.583 58.000 0.052 0.000 1.232 389 F CB -0.152 38.875 39.000 0.046 0.000 0.987 389 F HN 0.104 nan 8.300 nan 0.000 0.475 390 I N 0.399 121.119 120.570 0.250 0.000 2.163 390 I HA -0.363 3.806 4.170 -0.001 0.000 0.243 390 I C 1.995 178.134 176.117 0.037 0.000 1.085 390 I CA 1.453 62.824 61.300 0.118 0.000 1.347 390 I CB -0.704 37.381 38.000 0.142 0.000 1.044 390 I HN 0.202 nan 8.210 nan 0.000 0.408 391 N N 0.702 119.424 118.700 0.036 0.000 2.188 391 N HA -0.108 4.631 4.740 -0.001 0.000 0.184 391 N C 1.789 177.278 175.510 -0.034 0.000 1.018 391 N CA 1.198 54.253 53.050 0.008 0.000 0.858 391 N CB -0.138 38.358 38.487 0.016 0.000 0.989 391 N HN 0.257 nan 8.380 nan 0.000 0.426 392 I N 0.649 121.169 120.570 -0.084 0.000 2.286 392 I HA -0.179 3.990 4.170 -0.001 0.000 0.245 392 I C 2.004 177.996 176.117 -0.209 0.000 1.104 392 I CA 1.124 62.328 61.300 -0.160 0.000 1.397 392 I CB -1.169 36.696 38.000 -0.225 0.000 1.072 392 I HN 0.253 nan 8.210 nan 0.000 0.417 393 H N 0.909 119.836 119.070 -0.239 0.000 2.387 393 H HA -0.024 4.531 4.556 -0.001 0.000 0.299 393 H C 2.202 177.448 175.328 -0.137 0.000 1.090 393 H CA 1.600 57.504 56.048 -0.240 0.000 1.332 393 H CB 0.091 29.637 29.762 -0.360 0.000 1.386 393 H HN 0.288 nan 8.280 nan 0.000 0.516 394 A N 1.006 123.837 122.820 0.017 0.000 2.015 394 A HA -0.061 4.258 4.320 -0.001 0.000 0.219 394 A C 2.690 180.274 177.584 0.000 0.000 1.163 394 A CA 0.425 52.468 52.037 0.010 0.000 0.646 394 A CB -0.702 18.305 19.000 0.011 0.000 0.806 394 A HN 0.263 nan 8.150 nan 0.000 0.448 395 L N -0.795 120.418 121.223 -0.018 0.000 1.997 395 L HA -0.286 4.054 4.340 -0.001 0.000 0.216 395 L C 2.838 179.704 176.870 -0.007 0.000 1.074 395 L CA 2.230 57.059 54.840 -0.018 0.000 0.763 395 L CB -0.454 41.582 42.059 -0.038 0.000 0.890 395 L HN 0.518 nan 8.230 nan 0.000 0.434 396 R N 0.200 120.692 120.500 -0.013 0.000 2.105 396 R HA -0.187 4.152 4.340 -0.001 0.000 0.239 396 R C 2.238 178.554 176.300 0.027 0.000 1.135 396 R CA 1.357 57.456 56.100 -0.002 0.000 0.967 396 R CB -0.152 30.138 30.300 -0.017 0.000 0.861 396 R HN 0.368 nan 8.270 nan 0.000 0.442 397 L N 0.244 121.484 121.223 0.029 0.000 2.109 397 L HA -0.090 4.249 4.340 -0.001 0.000 0.207 397 L C 2.360 179.270 176.870 0.066 0.000 1.086 397 L CA 1.209 56.083 54.840 0.056 0.000 0.760 397 L CB -0.357 41.723 42.059 0.035 0.000 0.910 397 L HN 0.159 nan 8.230 nan 0.000 0.437 398 K N -0.048 120.373 120.400 0.036 0.000 2.097 398 K HA -0.133 4.186 4.320 -0.001 0.000 0.206 398 K C 2.064 178.681 176.600 0.027 0.000 1.049 398 K CA 1.144 57.446 56.287 0.025 0.000 0.933 398 K CB -0.200 32.307 32.500 0.013 0.000 0.717 398 K HN 0.115 nan 8.250 nan 0.000 0.442 399 V N 0.562 120.498 119.914 0.037 0.000 2.307 399 V HA -0.239 3.881 4.120 -0.001 0.000 0.245 399 V C 2.202 178.335 176.094 0.065 0.000 1.045 399 V CA 1.993 64.316 62.300 0.038 0.000 1.024 399 V CB -0.598 31.246 31.823 0.034 0.000 0.651 399 V HN 0.354 nan 8.190 nan 0.000 0.449 400 H N 0.049 119.112 119.070 -0.011 0.000 2.387 400 H HA -0.196 4.360 4.556 -0.001 0.000 0.299 400 H C 2.322 177.644 175.328 -0.009 0.000 1.099 400 H CA 2.236 58.278 56.048 -0.011 0.000 1.315 400 H CB -0.046 29.709 29.762 -0.011 0.000 1.380 400 H HN 0.338 nan 8.280 nan 0.000 0.513 401 Q N 0.674 120.439 119.800 -0.059 0.000 2.079 401 Q HA -0.061 4.279 4.340 -0.001 0.000 0.200 401 Q C 0.811 176.744 176.000 -0.111 0.000 0.974 401 Q CA 0.992 56.724 55.803 -0.117 0.000 0.840 401 Q CB -0.108 28.611 28.738 -0.032 0.000 0.898 401 Q HN 0.555 nan 8.270 nan 0.000 0.430 402 L N 1.329 122.516 121.223 -0.060 0.000 2.533 402 L HA 0.058 4.398 4.340 -0.001 0.000 0.239 402 L C 0.640 177.479 176.870 -0.053 0.000 1.376 402 L CA -0.200 54.613 54.840 -0.044 0.000 1.240 402 L CB 0.314 42.361 42.059 -0.019 0.000 1.487 402 L HN -0.026 nan 8.230 nan 0.000 0.419 403 V N -1.092 118.766 119.914 -0.093 0.000 3.700 403 V HA -0.108 4.011 4.120 -0.001 0.000 0.187 403 V C 1.994 178.006 176.094 -0.136 0.000 1.538 403 V CA 1.041 63.285 62.300 -0.093 0.000 1.016 403 V CB 0.186 31.965 31.823 -0.074 0.000 1.053 403 V HN 0.392 nan 8.190 nan 0.000 0.541 404 K N 1.083 121.341 120.400 -0.238 0.000 2.296 404 K HA 0.101 4.420 4.320 -0.001 0.000 0.200 404 K C 1.930 178.456 176.600 -0.123 0.000 1.048 404 K CA 1.896 58.052 56.287 -0.217 0.000 0.966 404 K CB -0.828 31.459 32.500 -0.356 0.000 0.754 404 K HN 0.635 nan 8.250 nan 0.000 0.466 405 K N 0.775 121.115 120.400 -0.100 0.000 2.057 405 K HA 0.184 4.504 4.320 -0.001 0.000 0.206 405 K C 1.913 178.501 176.600 -0.021 0.000 1.050 405 K CA 1.014 57.270 56.287 -0.051 0.000 0.935 405 K CB -1.283 31.194 32.500 -0.040 0.000 0.715 405 K HN 0.710 nan 8.250 nan 0.000 0.439 406 G N -1.063 107.727 108.800 -0.017 0.000 2.611 406 G HA2 0.324 4.284 3.960 -0.001 0.000 0.273 406 G HA3 0.324 4.284 3.960 -0.001 0.000 0.273 406 G C -0.046 174.891 174.900 0.062 0.000 1.305 406 G CA -0.055 45.062 45.100 0.029 0.000 1.010 406 G HN 0.556 nan 8.290 nan 0.000 0.509 407 Y N 0.698 120.986 120.300 -0.019 0.000 2.721 407 Y HA 0.142 4.692 4.550 -0.001 0.000 0.329 407 Y C 0.301 176.192 175.900 -0.015 0.000 1.211 407 Y CA -0.123 57.968 58.100 -0.015 0.000 1.512 407 Y CB 0.397 38.850 38.460 -0.011 0.000 1.249 407 Y HN 0.203 nan 8.280 nan 0.000 0.549 408 Q N 8.122 127.634 119.800 -0.480 0.000 2.398 408 Q HA 0.237 4.577 4.340 -0.001 0.000 0.251 408 Q C -0.020 175.526 176.000 -0.757 0.000 0.999 408 Q CA -0.474 55.044 55.803 -0.474 0.000 0.874 408 Q CB 1.043 29.648 28.738 -0.221 0.000 1.215 408 Q HN 0.796 nan 8.270 nan 0.000 0.470 409 R N 0.000 120.066 120.500 -0.724 0.000 2.786 409 R HA 0.000 4.339 4.340 -0.001 0.000 0.208 409 R CA 0.000 55.812 56.100 -0.480 0.000 0.921 409 R CB 0.000 30.140 30.300 -0.267 0.000 0.687 409 R HN 0.000 nan 8.270 nan 0.000 0.535