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 1ukr_1_C DATA FIRST_RESID 3 DATA SEQUENCE GINYVQNYNG NLGDFTYDES AGTFSMYWED GVSSDFVVGL GWTTGSSNAI DATA SEQUENCE TYSAEYSASG SASYLAVYGW VNYPQAEYYI VEDYGDYNPc SSATSLGTVY DATA SEQUENCE SDGSTYQVcT DTRTNEPSIT GTSTFTQYFS VRESTRTSGT VTVANHFNFW DATA SEQUENCE AHHGFGNSDF NYQVVAVEAW SGAGSASVTI S 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 3 G HA2 0.000 nan 3.960 nan 0.000 0.244 3 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 3 G C 0.000 175.114 174.900 0.357 0.000 0.946 3 G CA 0.000 45.308 45.100 0.347 0.000 0.502 4 I N 2.300 122.958 120.570 0.147 0.000 2.741 4 I HA 0.028 4.198 4.170 -0.000 0.000 0.288 4 I C 0.662 176.761 176.117 -0.029 0.000 1.192 4 I CA 0.335 61.553 61.300 -0.138 0.000 1.426 4 I CB 0.442 38.364 38.000 -0.130 0.000 1.367 4 I HN 0.660 nan 8.210 nan 0.000 0.563 5 N N 5.771 124.447 118.700 -0.041 0.000 2.167 5 N HA 0.005 4.745 4.740 -0.000 0.000 0.234 5 N C -0.777 174.779 175.510 0.077 0.000 1.312 5 N CA -0.342 52.740 53.050 0.055 0.000 0.861 5 N CB 0.249 38.818 38.487 0.137 0.000 1.217 5 N HN 0.490 nan 8.380 nan 0.000 0.504 6 Y N 0.293 120.499 120.300 -0.156 0.000 2.470 6 Y HA 0.622 5.172 4.550 -0.000 0.000 0.341 6 Y C -1.756 173.996 175.900 -0.247 0.000 1.021 6 Y CA -1.051 56.949 58.100 -0.168 0.000 1.025 6 Y CB 1.974 40.357 38.460 -0.129 0.000 1.266 6 Y HN -0.148 nan 8.280 nan 0.000 0.448 7 V N 6.083 125.366 119.914 -1.052 0.000 2.384 7 V HA 0.340 4.460 4.120 -0.000 0.000 0.287 7 V C -0.720 174.681 176.094 -1.155 0.000 1.020 7 V CA -0.722 61.039 62.300 -0.900 0.000 0.850 7 V CB 1.426 32.780 31.823 -0.782 0.000 0.987 7 V HN 0.713 nan 8.190 nan 0.000 0.436 8 Q N 4.546 123.877 119.800 -0.783 0.000 2.296 8 Q HA 0.402 4.742 4.340 -0.000 0.000 0.257 8 Q C -0.672 175.085 176.000 -0.405 0.000 0.942 8 Q CA 0.255 55.736 55.803 -0.536 0.000 0.939 8 Q CB 0.923 29.522 28.738 -0.232 0.000 1.198 8 Q HN 0.712 nan 8.270 nan 0.000 0.429 9 N N 4.313 122.854 118.700 -0.265 0.000 2.558 9 N HA 0.176 4.916 4.740 -0.000 0.000 0.285 9 N C -2.354 173.152 175.510 -0.007 0.000 1.112 9 N CA -0.348 52.597 53.050 -0.175 0.000 0.857 9 N CB 0.751 39.213 38.487 -0.042 0.000 1.376 9 N HN 0.627 nan 8.380 nan 0.000 0.526 10 Y N 4.343 124.566 120.300 -0.128 0.000 2.327 10 Y HA 0.346 4.896 4.550 -0.000 0.000 0.325 10 Y C -0.066 175.834 175.900 -0.000 0.000 0.999 10 Y CA -0.737 57.341 58.100 -0.036 0.000 1.195 10 Y CB 0.453 38.913 38.460 0.000 0.000 1.132 10 Y HN 0.501 nan 8.280 nan 0.000 0.455 11 N N 2.953 121.431 118.700 -0.369 0.000 2.710 11 N HA -0.209 4.531 4.740 -0.000 0.000 0.249 11 N C 1.263 176.661 175.510 -0.187 0.000 1.059 11 N CA 1.194 54.040 53.050 -0.340 0.000 0.720 11 N CB -1.018 37.147 38.487 -0.537 0.000 0.983 11 N HN 1.012 nan 8.380 nan 0.000 0.544 12 G N 1.237 109.945 108.800 -0.154 0.000 2.479 12 G HA2 -0.330 3.630 3.960 -0.000 0.000 0.220 12 G HA3 -0.330 3.630 3.960 -0.000 0.000 0.220 12 G C 1.458 176.299 174.900 -0.098 0.000 1.115 12 G CA 1.028 46.017 45.100 -0.184 0.000 0.757 12 G HN 0.709 nan 8.290 nan 0.000 0.560 13 N N 1.071 119.740 118.700 -0.052 0.000 2.381 13 N HA -0.069 4.671 4.740 -0.000 0.000 0.182 13 N C 2.007 177.496 175.510 -0.035 0.000 1.025 13 N CA 0.624 53.663 53.050 -0.019 0.000 0.888 13 N CB -0.492 37.988 38.487 -0.012 0.000 0.965 13 N HN 0.377 nan 8.380 nan 0.000 0.438 14 L N -0.169 121.011 121.223 -0.073 0.000 2.450 14 L HA 0.073 4.413 4.340 -0.000 0.000 0.224 14 L C 1.492 178.342 176.870 -0.034 0.000 1.149 14 L CA 0.748 55.570 54.840 -0.030 0.000 0.816 14 L CB -0.563 41.507 42.059 0.019 0.000 0.932 14 L HN 0.319 nan 8.230 nan 0.000 0.449 15 G N -1.473 107.261 108.800 -0.110 0.000 2.947 15 G HA2 0.274 4.234 3.960 -0.000 0.000 0.293 15 G HA3 0.274 4.234 3.960 -0.000 0.000 0.293 15 G C -1.843 173.085 174.900 0.047 0.000 1.243 15 G CA -0.275 44.811 45.100 -0.023 0.000 0.802 15 G HN -0.071 nan 8.290 nan 0.000 0.560 16 D N -0.458 120.036 120.400 0.155 0.000 2.461 16 D HA 0.472 5.112 4.640 -0.000 0.000 0.240 16 D C -1.470 175.020 176.300 0.317 0.000 1.094 16 D CA -0.593 53.532 54.000 0.209 0.000 0.868 16 D CB 0.715 41.644 40.800 0.214 0.000 1.062 16 D HN 0.080 nan 8.370 nan 0.000 0.530 17 F N 3.366 123.365 119.950 0.081 0.000 2.405 17 F HA 0.522 5.049 4.527 -0.000 0.000 0.355 17 F C -0.610 175.295 175.800 0.175 0.000 1.121 17 F CA -0.522 57.552 58.000 0.123 0.000 1.112 17 F CB 1.136 40.165 39.000 0.048 0.000 1.126 17 F HN 0.087 nan 8.300 nan 0.000 0.481 18 T N 7.056 121.597 114.554 -0.022 0.000 2.887 18 T HA 0.648 4.998 4.350 -0.000 0.000 0.288 18 T C -1.523 173.062 174.700 -0.192 0.000 1.021 18 T CA -0.372 61.608 62.100 -0.202 0.000 1.000 18 T CB 1.620 70.485 68.868 -0.005 0.000 1.034 18 T HN 0.500 nan 8.240 nan 0.000 0.467 19 Y N -0.656 119.453 120.300 -0.318 0.000 2.656 19 Y HA 0.773 5.323 4.550 -0.000 0.000 0.334 19 Y C -1.829 174.012 175.900 -0.097 0.000 1.179 19 Y CA -1.414 56.588 58.100 -0.164 0.000 1.050 19 Y CB 1.447 39.729 38.460 -0.296 0.000 1.308 19 Y HN 0.476 nan 8.280 nan 0.000 0.456 20 D N 0.986 121.469 120.400 0.138 0.000 2.478 20 D HA 0.249 4.889 4.640 -0.000 0.000 0.240 20 D C -0.440 175.947 176.300 0.145 0.000 1.364 20 D CA -0.403 53.640 54.000 0.071 0.000 0.987 20 D CB 1.674 42.489 40.800 0.025 0.000 1.328 20 D HN 0.743 nan 8.370 nan 0.000 0.584 21 E N 0.659 120.955 120.200 0.159 0.000 2.204 21 E HA -0.057 4.293 4.350 -0.000 0.000 0.194 21 E C 1.600 178.247 176.600 0.079 0.000 0.989 21 E CA 0.924 57.387 56.400 0.105 0.000 0.824 21 E CB 0.224 29.967 29.700 0.072 0.000 0.756 21 E HN 0.293 nan 8.360 nan 0.000 0.477 22 S N 0.396 116.139 115.700 0.071 0.000 2.387 22 S HA -0.040 4.430 4.470 -0.000 0.000 0.226 22 S C 2.025 176.667 174.600 0.069 0.000 1.026 22 S CA 0.879 59.117 58.200 0.063 0.000 0.972 22 S CB -0.084 63.144 63.200 0.047 0.000 0.814 22 S HN 0.406 nan 8.310 nan 0.000 0.477 23 A N 0.480 123.342 122.820 0.070 0.000 2.123 23 A HA 0.456 4.776 4.320 -0.000 0.000 0.214 23 A C 1.647 179.288 177.584 0.095 0.000 1.152 23 A CA 0.840 52.921 52.037 0.073 0.000 0.728 23 A CB -0.840 18.197 19.000 0.062 0.000 0.814 23 A HN 0.937 nan 8.150 nan 0.000 0.464 24 G N -0.144 108.723 108.800 0.111 0.000 2.198 24 G HA2 -0.183 3.776 3.960 -0.000 0.000 0.257 24 G HA3 -0.183 3.776 3.960 -0.000 0.000 0.257 24 G C 0.285 175.285 174.900 0.166 0.000 1.042 24 G CA 0.873 46.054 45.100 0.135 0.000 0.791 24 G HN 1.522 nan 8.290 nan 0.000 0.502 25 T N -1.900 112.759 114.554 0.176 0.000 2.924 25 T HA 0.896 5.246 4.350 -0.000 0.000 0.291 25 T C -0.450 174.431 174.700 0.302 0.000 1.045 25 T CA -0.381 61.817 62.100 0.163 0.000 1.015 25 T CB 2.826 71.750 68.868 0.093 0.000 1.103 25 T HN 1.644 nan 8.240 nan 0.000 0.496 26 F N -1.297 118.749 119.950 0.159 0.000 2.713 26 F HA 0.818 5.345 4.527 -0.000 0.000 0.311 26 F C -1.130 174.800 175.800 0.217 0.000 1.141 26 F CA -1.058 57.068 58.000 0.209 0.000 0.939 26 F CB 1.142 40.350 39.000 0.347 0.000 1.325 26 F HN 0.913 nan 8.300 nan 0.000 0.453 27 S N 1.839 117.813 115.700 0.456 0.000 2.579 27 S HA 0.833 5.303 4.470 -0.000 0.000 0.272 27 S C -1.437 173.425 174.600 0.437 0.000 1.141 27 S CA -0.678 57.686 58.200 0.274 0.000 0.843 27 S CB 2.108 65.397 63.200 0.149 0.000 1.122 27 S HN 1.136 nan 8.310 nan 0.000 0.468 28 M N 1.997 121.715 119.600 0.197 0.000 2.224 28 M HA 0.577 5.056 4.480 -0.000 0.000 0.281 28 M C -2.629 173.692 176.300 0.036 0.000 1.025 28 M CA -0.501 54.950 55.300 0.251 0.000 0.954 28 M CB 1.101 33.892 32.600 0.319 0.000 1.639 28 M HN 0.750 nan 8.290 nan 0.000 0.461 29 Y N 4.223 124.722 120.300 0.331 0.000 2.335 29 Y HA 0.564 5.114 4.550 -0.000 0.000 0.338 29 Y C -0.602 175.484 175.900 0.310 0.000 0.977 29 Y CA 0.049 58.288 58.100 0.231 0.000 1.114 29 Y CB 1.147 39.666 38.460 0.098 0.000 1.182 29 Y HN 0.818 nan 8.280 nan 0.000 0.463 30 W N 1.889 123.267 121.300 0.130 0.000 1.232 30 W HA 0.557 5.217 4.660 -0.000 0.000 0.294 30 W C -0.006 176.574 176.519 0.101 0.000 0.854 30 W CA -0.743 56.662 57.345 0.101 0.000 2.354 30 W CB -0.290 29.262 29.460 0.154 0.000 1.496 30 W HN 0.445 nan 8.180 nan 0.000 0.511 31 E N 0.778 120.951 120.200 -0.044 0.000 2.401 31 E HA -0.168 4.182 4.350 -0.000 0.000 0.199 31 E C 1.110 177.687 176.600 -0.038 0.000 1.023 31 E CA 1.512 57.846 56.400 -0.111 0.000 0.859 31 E CB 0.182 29.850 29.700 -0.052 0.000 0.780 31 E HN 0.288 nan 8.360 nan 0.000 0.523 32 D N -0.599 119.821 120.400 0.033 0.000 2.360 32 D HA 0.130 4.770 4.640 -0.000 0.000 0.210 32 D C 0.640 176.983 176.300 0.072 0.000 1.047 32 D CA 0.811 54.836 54.000 0.042 0.000 0.854 32 D CB 0.742 41.573 40.800 0.052 0.000 0.936 32 D HN 0.210 nan 8.370 nan 0.000 0.514 33 G N -0.109 108.765 108.800 0.123 0.000 2.662 33 G HA2 -0.060 3.900 3.960 -0.000 0.000 0.686 33 G HA3 -0.060 3.900 3.960 -0.000 0.000 0.686 33 G C -0.966 174.078 174.900 0.240 0.000 1.271 33 G CA -0.695 44.512 45.100 0.178 0.000 0.816 33 G HN 0.108 nan 8.290 nan 0.000 0.608 34 V N 0.178 120.248 119.914 0.260 0.000 3.049 34 V HA 0.820 4.940 4.120 -0.000 0.000 0.309 34 V C 0.689 176.867 176.094 0.141 0.000 1.148 34 V CA 0.202 62.634 62.300 0.219 0.000 0.990 34 V CB 2.348 34.354 31.823 0.304 0.000 1.039 34 V HN 1.935 nan 8.190 nan 0.000 0.430 35 S N 0.089 115.857 115.700 0.113 0.000 3.031 35 S HA 0.434 4.904 4.470 -0.000 0.000 0.253 35 S C -0.112 174.548 174.600 0.100 0.000 0.996 35 S CA -0.159 58.098 58.200 0.095 0.000 1.098 35 S CB 0.603 63.847 63.200 0.073 0.000 1.042 35 S HN 0.723 nan 8.310 nan 0.000 0.593 36 S N 0.746 116.511 115.700 0.109 0.000 2.579 36 S HA 0.533 5.003 4.470 -0.000 0.000 0.272 36 S C -2.056 172.611 174.600 0.111 0.000 1.141 36 S CA -0.442 57.816 58.200 0.097 0.000 0.843 36 S CB 1.783 65.015 63.200 0.054 0.000 1.122 36 S HN 0.278 nan 8.310 nan 0.000 0.468 37 D N 1.492 121.957 120.400 0.107 0.000 2.390 37 D HA 0.465 5.105 4.640 -0.000 0.000 0.249 37 D C -0.527 175.803 176.300 0.049 0.000 1.144 37 D CA 0.237 54.309 54.000 0.120 0.000 0.880 37 D CB 0.207 41.132 40.800 0.208 0.000 1.182 37 D HN 0.357 nan 8.370 nan 0.000 0.451 38 F N 1.474 121.411 119.950 -0.023 0.000 2.577 38 F HA 0.739 5.266 4.527 -0.000 0.000 0.318 38 F C -1.543 174.266 175.800 0.015 0.000 1.065 38 F CA -1.233 56.702 58.000 -0.108 0.000 0.929 38 F CB 1.160 40.023 39.000 -0.230 0.000 1.237 38 F HN 0.027 nan 8.300 nan 0.000 0.468 39 V N 3.550 123.647 119.914 0.305 0.000 2.524 39 V HA 0.653 4.773 4.120 -0.000 0.000 0.297 39 V C -0.707 175.373 176.094 -0.023 0.000 1.035 39 V CA -0.596 61.745 62.300 0.067 0.000 0.867 39 V CB 1.334 33.101 31.823 -0.093 0.000 1.004 39 V HN 1.012 nan 8.190 nan 0.000 0.426 40 V N 1.643 121.454 119.914 -0.172 0.000 2.914 40 V HA 1.165 5.285 4.120 -0.000 0.000 0.314 40 V C 0.109 175.778 176.094 -0.709 0.000 1.084 40 V CA 0.043 61.939 62.300 -0.673 0.000 0.963 40 V CB 1.607 32.605 31.823 -1.376 0.000 1.025 40 V HN 1.361 nan 8.190 nan 0.000 0.432 41 G N 1.428 109.687 108.800 -0.902 0.000 2.317 41 G HA2 0.480 4.440 3.960 -0.000 0.000 0.293 41 G HA3 0.480 4.440 3.960 -0.000 0.000 0.293 41 G C -2.132 172.358 174.900 -0.682 0.000 1.287 41 G CA -0.743 43.683 45.100 -1.123 0.000 0.850 41 G HN 0.948 nan 8.290 nan 0.000 0.515 42 L N -0.092 120.865 121.223 -0.444 0.000 2.370 42 L HA 0.894 5.234 4.340 -0.000 0.000 0.266 42 L C 0.774 177.450 176.870 -0.323 0.000 1.002 42 L CA -0.077 54.595 54.840 -0.279 0.000 0.818 42 L CB 2.030 44.039 42.059 -0.083 0.000 1.325 42 L HN 1.359 nan 8.230 nan 0.000 0.418 43 G N 0.169 108.675 108.800 -0.491 0.000 2.485 43 G HA2 0.283 4.243 3.960 -0.000 0.000 0.182 43 G HA3 0.283 4.243 3.960 -0.000 0.000 0.182 43 G C -2.431 171.916 174.900 -0.923 0.000 1.172 43 G CA -0.483 44.038 45.100 -0.965 0.000 0.996 43 G HN 0.416 nan 8.290 nan 0.000 0.496 44 W N 1.048 122.489 121.300 0.235 0.000 2.915 44 W HA 0.413 5.073 4.660 0.000 0.000 0.337 44 W C 1.178 177.766 176.519 0.114 0.000 1.102 44 W CA 0.103 57.552 57.345 0.173 0.000 1.224 44 W CB 1.560 31.089 29.460 0.116 0.000 1.416 44 W HN 0.783 nan 8.180 nan 0.000 0.503 45 T N -1.875 112.826 114.554 0.244 0.000 2.915 45 T HA -0.054 4.296 4.350 -0.000 0.000 0.269 45 T C 0.653 175.418 174.700 0.109 0.000 1.071 45 T CA 1.190 63.322 62.100 0.052 0.000 1.132 45 T CB -0.121 68.797 68.868 0.082 0.000 0.878 45 T HN 0.229 nan 8.240 nan 0.000 0.479 46 T N 1.566 116.237 114.554 0.196 0.000 2.840 46 T HA 0.629 4.979 4.350 -0.000 0.000 0.287 46 T C 0.447 175.262 174.700 0.192 0.000 0.991 46 T CA -0.697 61.513 62.100 0.184 0.000 0.964 46 T CB 1.606 70.567 68.868 0.155 0.000 0.954 46 T HN 0.406 nan 8.240 nan 0.000 0.438 47 G N 1.924 110.830 108.800 0.177 0.000 2.634 47 G HA2 0.576 4.536 3.960 -0.000 0.000 0.255 47 G HA3 0.576 4.536 3.960 -0.000 0.000 0.255 47 G C -0.146 174.607 174.900 -0.246 0.000 1.205 47 G CA -0.277 44.832 45.100 0.014 0.000 0.884 47 G HN 0.980 nan 8.290 nan 0.000 0.549 48 S N -2.503 112.973 115.700 -0.372 0.000 2.672 48 S HA 0.489 4.959 4.470 -0.000 0.000 0.271 48 S C 0.485 174.899 174.600 -0.311 0.000 1.171 48 S CA 0.250 58.241 58.200 -0.349 0.000 0.817 48 S CB 1.186 64.268 63.200 -0.198 0.000 1.150 48 S HN 1.286 nan 8.310 nan 0.000 0.478 49 S N -0.304 115.279 115.700 -0.194 0.000 2.634 49 S HA 0.239 4.709 4.470 -0.000 0.000 0.221 49 S C 0.152 174.570 174.600 -0.304 0.000 0.952 49 S CA -0.585 57.436 58.200 -0.299 0.000 0.930 49 S CB -1.282 61.871 63.200 -0.078 0.000 0.780 49 S HN 0.654 nan 8.310 nan 0.000 0.498 50 N N 1.958 120.498 118.700 -0.267 0.000 2.479 50 N HA 0.409 5.149 4.740 -0.000 0.000 0.257 50 N C 0.118 175.478 175.510 -0.249 0.000 1.232 50 N CA -0.053 52.855 53.050 -0.237 0.000 0.920 50 N CB 0.388 38.724 38.487 -0.251 0.000 1.105 50 N HN 0.436 nan 8.380 nan 0.000 0.444 51 A N 1.932 124.645 122.820 -0.178 0.000 2.445 51 A HA 0.277 4.597 4.320 -0.000 0.000 0.242 51 A C -0.002 177.528 177.584 -0.090 0.000 1.075 51 A CA 0.089 52.050 52.037 -0.127 0.000 0.777 51 A CB -0.023 18.929 19.000 -0.079 0.000 1.013 51 A HN 0.603 nan 8.150 nan 0.000 0.493 52 I N 1.352 121.913 120.570 -0.014 0.000 2.465 52 I HA 0.323 4.493 4.170 -0.000 0.000 0.291 52 I C -0.203 176.028 176.117 0.190 0.000 1.014 52 I CA -0.148 61.212 61.300 0.101 0.000 1.093 52 I CB 2.399 40.496 38.000 0.162 0.000 1.267 52 I HN 0.572 nan 8.210 nan 0.000 0.431 53 T N 5.680 120.356 114.554 0.204 0.000 2.807 53 T HA 0.603 4.953 4.350 -0.000 0.000 0.279 53 T C -1.018 173.832 174.700 0.250 0.000 0.993 53 T CA -0.450 61.752 62.100 0.169 0.000 0.970 53 T CB 0.989 69.903 68.868 0.075 0.000 0.950 53 T HN 0.476 nan 8.240 nan 0.000 0.441 54 Y N -0.175 120.180 120.300 0.092 0.000 2.644 54 Y HA 0.851 5.401 4.550 -0.000 0.000 0.338 54 Y C -0.719 175.218 175.900 0.062 0.000 1.119 54 Y CA -1.378 56.777 58.100 0.091 0.000 1.060 54 Y CB 1.441 39.967 38.460 0.110 0.000 1.294 54 Y HN 0.522 nan 8.280 nan 0.000 0.472 55 S N 1.049 116.771 115.700 0.036 0.000 2.575 55 S HA 0.905 5.375 4.470 -0.000 0.000 0.278 55 S C -1.539 173.127 174.600 0.110 0.000 1.139 55 S CA 0.088 58.266 58.200 -0.037 0.000 0.954 55 S CB 0.907 64.090 63.200 -0.029 0.000 1.054 55 S HN 1.493 nan 8.310 nan 0.000 0.483 56 A N 3.433 126.329 122.820 0.127 0.000 2.572 56 A HA 0.788 5.108 4.320 -0.000 0.000 0.295 56 A C -1.398 176.262 177.584 0.127 0.000 1.072 56 A CA -0.723 51.397 52.037 0.137 0.000 0.691 56 A CB 1.367 20.491 19.000 0.207 0.000 1.291 56 A HN 0.662 nan 8.150 nan 0.000 0.404 57 E N 0.801 121.067 120.200 0.110 0.000 2.174 57 E HA 0.436 4.786 4.350 -0.000 0.000 0.282 57 E C -1.918 174.800 176.600 0.197 0.000 0.992 57 E CA -0.059 56.409 56.400 0.113 0.000 0.803 57 E CB 1.961 31.702 29.700 0.069 0.000 1.090 57 E HN 0.547 nan 8.360 nan 0.000 0.396 58 Y N 1.051 121.382 120.300 0.052 0.000 2.401 58 Y HA 0.271 4.821 4.550 -0.000 0.000 0.330 58 Y C -1.288 174.639 175.900 0.044 0.000 1.071 58 Y CA -0.658 57.490 58.100 0.080 0.000 1.049 58 Y CB 1.869 40.411 38.460 0.136 0.000 1.239 58 Y HN 0.330 nan 8.280 nan 0.000 0.437 59 S N 4.755 120.183 115.700 -0.452 0.000 2.789 59 S HA 0.810 5.280 4.470 -0.000 0.000 0.286 59 S C -0.850 173.395 174.600 -0.592 0.000 1.153 59 S CA 0.240 58.181 58.200 -0.432 0.000 1.084 59 S CB 0.275 63.318 63.200 -0.263 0.000 1.036 59 S HN 1.163 nan 8.310 nan 0.000 0.484 60 A N 3.572 126.060 122.820 -0.552 0.000 3.106 60 A HA 0.489 4.809 4.320 -0.000 0.000 0.227 60 A C 0.116 177.588 177.584 -0.186 0.000 0.920 60 A CA -0.365 51.460 52.037 -0.354 0.000 1.088 60 A CB 0.212 19.027 19.000 -0.308 0.000 1.233 60 A HN 0.594 nan 8.150 nan 0.000 0.503 61 S N 0.371 115.958 115.700 -0.189 0.000 2.465 61 S HA 0.440 4.910 4.470 -0.000 0.000 0.280 61 S C 1.411 175.952 174.600 -0.098 0.000 1.232 61 S CA 1.333 59.458 58.200 -0.125 0.000 1.066 61 S CB 0.206 63.334 63.200 -0.120 0.000 0.929 61 S HN 1.984 nan 8.310 nan 0.000 0.494 62 G N 3.048 111.806 108.800 -0.069 0.000 2.136 62 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.242 62 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.242 62 G C 0.054 174.921 174.900 -0.055 0.000 0.989 62 G CA 0.283 45.351 45.100 -0.053 0.000 0.682 62 G HN 0.887 nan 8.290 nan 0.000 0.522 63 S N -0.518 115.146 115.700 -0.060 0.000 2.500 63 S HA 0.771 5.241 4.470 -0.000 0.000 0.301 63 S C 0.305 174.783 174.600 -0.204 0.000 1.092 63 S CA 0.515 58.675 58.200 -0.067 0.000 1.030 63 S CB 1.453 64.707 63.200 0.091 0.000 1.031 63 S HN 1.758 nan 8.310 nan 0.000 0.483 64 A N 3.424 125.947 122.820 -0.494 0.000 2.671 64 A HA 0.610 4.930 4.320 -0.000 0.000 0.306 64 A C 0.253 177.018 177.584 -1.365 0.000 1.473 64 A CA -0.228 51.214 52.037 -0.991 0.000 1.155 64 A CB -0.535 17.539 19.000 -1.544 0.000 1.123 64 A HN 0.751 nan 8.150 nan 0.000 0.545 65 S N 1.541 116.807 115.700 -0.722 0.000 2.579 65 S HA 0.823 5.293 4.470 -0.000 0.000 0.272 65 S C -1.733 172.835 174.600 -0.054 0.000 1.141 65 S CA -0.449 57.499 58.200 -0.421 0.000 0.843 65 S CB 0.830 64.055 63.200 0.041 0.000 1.122 65 S HN 0.476 nan 8.310 nan 0.000 0.468 66 Y N 1.093 121.542 120.300 0.247 0.000 2.524 66 Y HA 0.651 5.201 4.550 0.000 0.000 0.347 66 Y C -0.709 175.233 175.900 0.070 0.000 1.005 66 Y CA -1.208 57.042 58.100 0.251 0.000 1.025 66 Y CB 1.570 40.184 38.460 0.258 0.000 1.275 66 Y HN 0.568 nan 8.280 nan 0.000 0.460 67 L N 2.922 124.128 121.223 -0.028 0.000 2.276 67 L HA 0.947 5.287 4.340 -0.000 0.000 0.286 67 L C -0.757 176.102 176.870 -0.019 0.000 1.024 67 L CA -0.485 54.189 54.840 -0.276 0.000 0.826 67 L CB 0.167 41.755 42.059 -0.785 0.000 1.211 67 L HN 0.704 nan 8.230 nan 0.000 0.422 68 A N 4.173 127.036 122.820 0.070 0.000 2.587 68 A HA 0.762 5.082 4.320 -0.000 0.000 0.293 68 A C -1.471 176.181 177.584 0.113 0.000 1.087 68 A CA -0.636 51.481 52.037 0.133 0.000 0.692 68 A CB 1.564 20.767 19.000 0.337 0.000 1.291 68 A HN 0.375 nan 8.150 nan 0.000 0.407 69 V N 1.662 121.644 119.914 0.113 0.000 2.498 69 V HA 0.451 4.571 4.120 -0.000 0.000 0.279 69 V C -0.607 175.618 176.094 0.219 0.000 1.048 69 V CA 0.156 62.553 62.300 0.161 0.000 0.967 69 V CB 0.777 32.675 31.823 0.125 0.000 0.988 69 V HN 0.829 nan 8.190 nan 0.000 0.473 70 Y N 3.500 123.789 120.300 -0.018 0.000 2.524 70 Y HA 0.839 5.389 4.550 -0.000 0.000 0.347 70 Y C 0.051 175.659 175.900 -0.486 0.000 1.005 70 Y CA -0.026 57.865 58.100 -0.349 0.000 1.025 70 Y CB 2.249 40.521 38.460 -0.313 0.000 1.275 70 Y HN 0.807 nan 8.280 nan 0.000 0.460 71 G N 1.853 109.533 108.800 -1.867 0.000 2.428 71 G HA2 0.397 4.357 3.960 -0.000 0.000 0.304 71 G HA3 0.397 4.357 3.960 -0.000 0.000 0.304 71 G C -2.591 171.264 174.900 -1.741 0.000 1.303 71 G CA -0.913 43.250 45.100 -1.561 0.000 0.825 71 G HN 0.589 nan 8.290 nan 0.000 0.484 72 W N -1.124 119.599 121.300 -0.961 0.000 3.031 72 W HA 0.663 5.323 4.660 -0.000 0.000 0.337 72 W C -0.619 175.840 176.519 -0.100 0.000 1.187 72 W CA -0.693 56.323 57.345 -0.547 0.000 1.166 72 W CB 2.418 31.478 29.460 -0.666 0.000 1.437 72 W HN 0.335 nan 8.180 nan 0.000 0.551 73 V N 2.849 122.873 119.914 0.184 0.000 2.495 73 V HA 0.204 4.324 4.120 -0.000 0.000 0.298 73 V C 0.434 176.539 176.094 0.019 0.000 1.031 73 V CA -0.692 61.612 62.300 0.006 0.000 0.871 73 V CB 1.619 33.286 31.823 -0.259 0.000 0.988 73 V HN 0.628 nan 8.190 nan 0.000 0.432 74 N N 2.267 120.948 118.700 -0.031 0.000 2.062 74 N HA -0.072 4.668 4.740 -0.000 0.000 0.191 74 N C -0.177 175.378 175.510 0.075 0.000 1.042 74 N CA 1.657 54.713 53.050 0.010 0.000 0.845 74 N CB 0.033 38.514 38.487 -0.010 0.000 1.024 74 N HN 0.675 nan 8.380 nan 0.000 0.424 75 Y N 0.435 120.666 120.300 -0.115 0.000 2.433 75 Y HA 0.372 4.922 4.550 -0.000 0.000 0.337 75 Y C -2.524 173.284 175.900 -0.153 0.000 1.026 75 Y CA -2.527 55.515 58.100 -0.097 0.000 1.037 75 Y CB 1.582 39.991 38.460 -0.084 0.000 1.245 75 Y HN -0.066 nan 8.280 nan 0.000 0.443 76 P HA 0.033 nan 4.420 nan 0.000 0.265 76 P C -1.104 176.023 177.300 -0.289 0.000 1.193 76 P CA 0.002 62.610 63.100 -0.819 0.000 0.765 76 P CB 0.510 31.858 31.700 -0.586 0.000 0.823 77 Q N 1.960 121.699 119.800 -0.102 0.000 2.271 77 Q HA 0.407 4.747 4.340 -0.000 0.000 0.273 77 Q C -0.912 175.181 176.000 0.155 0.000 1.051 77 Q CA -0.080 55.782 55.803 0.099 0.000 0.901 77 Q CB 0.069 28.927 28.738 0.199 0.000 1.174 77 Q HN 0.550 nan 8.270 nan 0.000 0.385 78 A N 4.413 127.316 122.820 0.137 0.000 2.455 78 A HA 0.401 4.721 4.320 -0.000 0.000 0.300 78 A C -1.404 176.009 177.584 -0.285 0.000 1.040 78 A CA -0.733 51.356 52.037 0.086 0.000 0.697 78 A CB 1.713 20.883 19.000 0.283 0.000 1.265 78 A HN 0.812 nan 8.150 nan 0.000 0.407 79 E N 1.171 120.969 120.200 -0.670 0.000 2.175 79 E HA 0.602 4.952 4.350 -0.000 0.000 0.278 79 E C -1.524 174.656 176.600 -0.700 0.000 0.969 79 E CA -0.472 55.092 56.400 -1.393 0.000 0.796 79 E CB 0.944 29.757 29.700 -1.478 0.000 1.104 79 E HN 0.674 nan 8.360 nan 0.000 0.395 80 Y N 1.921 121.745 120.300 -0.793 0.000 2.553 80 Y HA 0.609 5.159 4.550 0.000 0.000 0.347 80 Y C -1.964 173.670 175.900 -0.444 0.000 1.019 80 Y CA -1.252 56.520 58.100 -0.547 0.000 1.032 80 Y CB 0.894 39.137 38.460 -0.361 0.000 1.284 80 Y HN 0.322 nan 8.280 nan 0.000 0.466 81 Y N 2.475 122.710 120.300 -0.110 0.000 2.492 81 Y HA 0.655 5.205 4.550 -0.000 0.000 0.346 81 Y C -0.857 175.186 175.900 0.238 0.000 0.997 81 Y CA -1.562 56.587 58.100 0.082 0.000 1.025 81 Y CB 2.345 40.791 38.460 -0.022 0.000 1.263 81 Y HN 0.632 nan 8.280 nan 0.000 0.454 82 I N 3.864 124.651 120.570 0.362 0.000 2.428 82 I HA 0.300 4.470 4.170 -0.000 0.000 0.279 82 I C -0.979 175.245 176.117 0.178 0.000 1.040 82 I CA -0.771 60.625 61.300 0.160 0.000 1.171 82 I CB 0.961 38.853 38.000 -0.180 0.000 1.312 82 I HN 0.264 nan 8.210 nan 0.000 0.470 83 V N 6.615 126.654 119.914 0.208 0.000 2.389 83 V HA 0.133 4.253 4.120 -0.000 0.000 0.264 83 V C 1.153 177.372 176.094 0.208 0.000 1.049 83 V CA -0.191 62.196 62.300 0.146 0.000 0.932 83 V CB 0.730 32.528 31.823 -0.042 0.000 1.011 83 V HN 0.666 nan 8.190 nan 0.000 0.475 84 E N 2.183 122.484 120.200 0.168 0.000 2.122 84 E HA 0.071 4.421 4.350 -0.000 0.000 0.190 84 E C 0.270 176.980 176.600 0.184 0.000 0.977 84 E CA 0.663 57.169 56.400 0.178 0.000 0.820 84 E CB 0.441 30.225 29.700 0.140 0.000 0.770 84 E HN 0.768 nan 8.360 nan 0.000 0.462 85 D N -1.626 118.891 120.400 0.194 0.000 2.599 85 D HA 0.320 4.960 4.640 -0.000 0.000 0.252 85 D C -1.440 175.138 176.300 0.464 0.000 1.232 85 D CA -0.649 53.508 54.000 0.263 0.000 0.819 85 D CB 1.407 42.315 40.800 0.180 0.000 1.401 85 D HN -0.130 nan 8.370 nan 0.000 0.429 86 Y N -1.552 118.965 120.300 0.360 0.000 2.750 86 Y HA 0.689 5.238 4.550 -0.000 0.000 0.335 86 Y C 0.232 176.326 175.900 0.324 0.000 1.252 86 Y CA -0.780 57.580 58.100 0.434 0.000 1.064 86 Y CB 0.472 39.179 38.460 0.411 0.000 1.321 86 Y HN 0.347 nan 8.280 nan 0.000 0.451 87 G N 0.235 109.232 108.800 0.328 0.000 3.348 87 G HA2 0.206 4.166 3.960 -0.000 0.000 0.180 87 G HA3 0.206 4.166 3.960 -0.000 0.000 0.180 87 G C -0.471 174.491 174.900 0.103 0.000 1.915 87 G CA 0.250 45.405 45.100 0.093 0.000 0.937 87 G HN 0.618 nan 8.290 nan 0.000 0.564 88 D N -1.212 119.244 120.400 0.092 0.000 2.349 88 D HA 0.182 4.822 4.640 -0.000 0.000 0.214 88 D C -0.744 175.699 176.300 0.238 0.000 1.063 88 D CA 0.074 54.142 54.000 0.114 0.000 0.847 88 D CB 0.358 41.183 40.800 0.042 0.000 0.933 88 D HN 0.144 nan 8.370 nan 0.000 0.513 89 Y N 1.138 121.537 120.300 0.165 0.000 2.350 89 Y HA 0.384 4.934 4.550 0.000 0.000 0.338 89 Y C -0.828 175.206 175.900 0.223 0.000 0.961 89 Y CA -1.230 56.977 58.100 0.178 0.000 1.100 89 Y CB 0.933 39.486 38.460 0.155 0.000 1.179 89 Y HN -0.289 nan 8.280 nan 0.000 0.454 90 N N 8.364 126.763 118.700 -0.502 0.000 2.469 90 N HA 0.273 5.013 4.740 -0.000 0.000 0.253 90 N C -2.128 172.832 175.510 -0.917 0.000 0.970 90 N CA -2.273 50.410 53.050 -0.612 0.000 0.940 90 N CB 2.104 40.375 38.487 -0.359 0.000 1.128 90 N HN 0.446 nan 8.380 nan 0.000 0.503 91 P HA -0.055 nan 4.420 nan 0.000 0.220 91 P C 1.065 177.946 177.300 -0.698 0.000 1.148 91 P CA 0.825 63.424 63.100 -0.835 0.000 0.803 91 P CB 0.287 31.209 31.700 -1.297 0.000 0.782 92 c N 0.196 118.455 118.600 -0.569 0.000 2.456 92 c HA -0.016 4.554 4.570 -0.000 0.000 0.279 92 c C 3.118 177.062 174.090 -0.243 0.000 1.427 92 c CA 1.260 57.385 56.329 -0.340 0.000 1.778 92 c CB -1.762 40.612 42.510 -0.227 0.000 1.842 92 c HN 0.393 nan 8.230 nan 0.000 0.531 93 S N 0.774 116.306 115.700 -0.280 0.000 2.399 93 S HA -0.128 4.342 4.470 -0.000 0.000 0.231 93 S C 1.603 176.123 174.600 -0.134 0.000 1.022 93 S CA 2.033 60.122 58.200 -0.185 0.000 0.983 93 S CB -0.379 62.701 63.200 -0.201 0.000 0.803 93 S HN 0.600 nan 8.310 nan 0.000 0.480 94 S N 1.216 116.824 115.700 -0.155 0.000 2.497 94 S HA 0.612 5.082 4.470 -0.000 0.000 0.218 94 S C 0.911 175.464 174.600 -0.077 0.000 1.023 94 S CA 0.096 58.250 58.200 -0.077 0.000 0.913 94 S CB 0.075 63.266 63.200 -0.014 0.000 0.800 94 S HN 0.807 nan 8.310 nan 0.000 0.505 95 A N 1.675 124.424 122.820 -0.118 0.000 2.242 95 A HA 0.600 4.920 4.320 -0.000 0.000 0.304 95 A C 0.145 177.690 177.584 -0.065 0.000 1.100 95 A CA -0.434 51.550 52.037 -0.089 0.000 0.860 95 A CB -0.054 18.878 19.000 -0.115 0.000 1.168 95 A HN 0.188 nan 8.150 nan 0.000 0.503 96 T N 1.761 116.284 114.554 -0.051 0.000 2.769 96 T HA 0.275 4.625 4.350 -0.000 0.000 0.293 96 T C 0.570 175.253 174.700 -0.028 0.000 0.931 96 T CA 0.399 62.477 62.100 -0.037 0.000 1.139 96 T CB 0.167 69.010 68.868 -0.041 0.000 0.881 96 T HN 0.678 nan 8.240 nan 0.000 0.532 97 S N 2.230 117.921 115.700 -0.015 0.000 2.562 97 S HA 0.220 4.690 4.470 -0.000 0.000 0.281 97 S C 0.739 175.345 174.600 0.010 0.000 1.333 97 S CA -0.654 57.550 58.200 0.006 0.000 1.052 97 S CB 0.281 63.489 63.200 0.013 0.000 0.884 97 S HN 0.560 nan 8.310 nan 0.000 0.506 98 L N 4.047 125.291 121.223 0.036 0.000 2.840 98 L HA 0.528 4.868 4.340 -0.000 0.000 0.249 98 L C 1.053 178.035 176.870 0.186 0.000 1.119 98 L CA 1.356 56.184 54.840 -0.020 0.000 0.930 98 L CB 0.033 42.064 42.059 -0.045 0.000 1.295 98 L HN 1.033 nan 8.230 nan 0.000 0.534 99 G N -1.304 107.622 108.800 0.210 0.000 2.260 99 G HA2 0.129 4.089 3.960 -0.000 0.000 0.250 99 G HA3 0.129 4.089 3.960 -0.000 0.000 0.250 99 G C -1.005 173.934 174.900 0.065 0.000 1.340 99 G CA -0.204 45.036 45.100 0.235 0.000 1.056 99 G HN -0.098 nan 8.290 nan 0.000 0.471 100 T N -0.699 113.807 114.554 -0.080 0.000 2.933 100 T HA 0.683 5.033 4.350 -0.000 0.000 0.305 100 T C -1.211 173.234 174.700 -0.426 0.000 1.092 100 T CA -0.068 61.938 62.100 -0.156 0.000 1.008 100 T CB 2.147 71.005 68.868 -0.017 0.000 1.102 100 T HN 1.519 nan 8.240 nan 0.000 0.469 101 V N 2.687 122.375 119.914 -0.376 0.000 2.823 101 V HA 0.738 4.858 4.120 -0.000 0.000 0.312 101 V C -1.870 174.168 176.094 -0.092 0.000 1.072 101 V CA -0.869 61.182 62.300 -0.415 0.000 0.937 101 V CB 2.015 33.428 31.823 -0.685 0.000 1.013 101 V HN 0.891 nan 8.190 nan 0.000 0.430 102 Y N 4.385 124.605 120.300 -0.134 0.000 2.352 102 Y HA 0.769 5.319 4.550 0.000 0.000 0.339 102 Y C -0.108 175.749 175.900 -0.072 0.000 0.992 102 Y CA 0.194 58.280 58.100 -0.022 0.000 1.100 102 Y CB 1.820 40.270 38.460 -0.017 0.000 1.192 102 Y HN 0.707 nan 8.280 nan 0.000 0.458 103 S N 4.176 119.552 115.700 -0.540 0.000 2.542 103 S HA 0.242 4.711 4.470 -0.000 0.000 0.276 103 S C -1.540 172.912 174.600 -0.247 0.000 1.148 103 S CA -0.643 57.358 58.200 -0.331 0.000 0.886 103 S CB 0.699 63.643 63.200 -0.427 0.000 1.109 103 S HN 0.888 nan 8.310 nan 0.000 0.458 104 D N 2.362 122.684 120.400 -0.130 0.000 2.702 104 D HA -0.193 4.447 4.640 -0.000 0.000 0.233 104 D C 0.880 177.149 176.300 -0.053 0.000 1.164 104 D CA 1.810 55.790 54.000 -0.033 0.000 0.638 104 D CB -1.456 39.372 40.800 0.047 0.000 1.041 104 D HN 1.522 nan 8.370 nan 0.000 0.422 105 G N -1.244 107.460 108.800 -0.161 0.000 2.157 105 G HA2 -0.187 3.773 3.960 -0.000 0.000 0.239 105 G HA3 -0.187 3.773 3.960 -0.000 0.000 0.239 105 G C 0.138 174.944 174.900 -0.156 0.000 0.982 105 G CA 0.712 45.781 45.100 -0.052 0.000 0.650 105 G HN 1.010 nan 8.290 nan 0.000 0.527 106 S N -1.213 114.195 115.700 -0.488 0.000 2.588 106 S HA 0.767 5.237 4.470 -0.000 0.000 0.269 106 S C -0.052 174.310 174.600 -0.398 0.000 1.157 106 S CA 0.699 58.711 58.200 -0.313 0.000 0.824 106 S CB 1.145 64.192 63.200 -0.255 0.000 1.126 106 S HN 1.301 nan 8.310 nan 0.000 0.464 107 T N 1.229 115.730 114.554 -0.088 0.000 2.922 107 T HA 0.682 5.032 4.350 -0.000 0.000 0.285 107 T C -1.308 173.364 174.700 -0.047 0.000 1.005 107 T CA -0.268 61.866 62.100 0.057 0.000 1.061 107 T CB 0.579 69.526 68.868 0.132 0.000 1.007 107 T HN 0.466 nan 8.240 nan 0.000 0.502 108 Y N 0.498 120.780 120.300 -0.030 0.000 2.361 108 Y HA 0.364 4.914 4.550 -0.000 0.000 0.337 108 Y C 0.492 176.393 175.900 0.002 0.000 0.965 108 Y CA -1.091 57.020 58.100 0.018 0.000 1.091 108 Y CB 1.826 40.342 38.460 0.092 0.000 1.182 108 Y HN 0.647 nan 8.280 nan 0.000 0.450 109 Q N 2.091 121.968 119.800 0.128 0.000 2.337 109 Q HA 0.449 4.789 4.340 -0.000 0.000 0.270 109 Q C -0.914 175.173 176.000 0.146 0.000 1.002 109 Q CA -0.317 55.536 55.803 0.083 0.000 0.888 109 Q CB 1.029 29.781 28.738 0.023 0.000 1.222 109 Q HN 0.370 nan 8.270 nan 0.000 0.400 110 V N 2.742 122.741 119.914 0.143 0.000 2.495 110 V HA 0.562 4.682 4.120 -0.000 0.000 0.298 110 V C -0.066 176.134 176.094 0.176 0.000 1.031 110 V CA -0.714 61.737 62.300 0.252 0.000 0.871 110 V CB 1.179 33.215 31.823 0.354 0.000 0.988 110 V HN 1.091 nan 8.190 nan 0.000 0.432 111 c N 1.647 120.344 118.600 0.162 0.000 3.323 111 c HA 0.959 5.529 4.570 -0.000 0.000 0.324 111 c C -0.307 173.823 174.090 0.067 0.000 1.428 111 c CA -0.610 55.764 56.329 0.075 0.000 1.368 111 c CB 1.483 43.991 42.510 -0.003 0.000 1.731 111 c HN 0.878 nan 8.230 nan 0.000 0.455 112 T N 0.023 114.564 114.554 -0.022 0.000 2.883 112 T HA 0.730 5.080 4.350 -0.000 0.000 0.301 112 T C -2.117 172.522 174.700 -0.101 0.000 1.158 112 T CA 0.152 62.151 62.100 -0.168 0.000 1.007 112 T CB 1.907 70.590 68.868 -0.308 0.000 1.186 112 T HN 1.071 nan 8.240 nan 0.000 0.499 113 D N -0.042 120.268 120.400 -0.150 0.000 2.622 113 D HA 0.518 5.158 4.640 -0.000 0.000 0.255 113 D C -1.447 174.743 176.300 -0.183 0.000 1.246 113 D CA -0.065 53.874 54.000 -0.102 0.000 0.795 113 D CB 2.496 43.305 40.800 0.015 0.000 1.369 113 D HN 0.479 nan 8.370 nan 0.000 0.425 114 T N 1.935 116.383 114.554 -0.176 0.000 2.812 114 T HA 0.532 4.882 4.350 -0.000 0.000 0.282 114 T C -0.466 174.062 174.700 -0.286 0.000 0.990 114 T CA -0.767 61.191 62.100 -0.237 0.000 0.960 114 T CB 1.111 69.876 68.868 -0.171 0.000 0.948 114 T HN 0.082 nan 8.240 nan 0.000 0.438 115 R N 2.725 122.919 120.500 -0.510 0.000 2.295 115 R HA 0.519 4.859 4.340 -0.000 0.000 0.324 115 R C -0.029 175.974 176.300 -0.494 0.000 0.968 115 R CA -0.597 55.151 56.100 -0.587 0.000 0.837 115 R CB 1.263 30.919 30.300 -1.074 0.000 1.133 115 R HN 0.789 nan 8.270 nan 0.000 0.450 116 T N -0.071 114.333 114.554 -0.249 0.000 2.797 116 T HA 0.251 4.601 4.350 -0.000 0.000 0.279 116 T C 0.277 174.941 174.700 -0.061 0.000 0.991 116 T CA -0.887 61.134 62.100 -0.132 0.000 0.979 116 T CB 0.954 69.772 68.868 -0.085 0.000 0.943 116 T HN 0.562 nan 8.240 nan 0.000 0.444 117 N N 1.590 120.289 118.700 -0.002 0.000 2.699 117 N HA -0.161 4.579 4.740 -0.000 0.000 0.256 117 N C -0.298 175.255 175.510 0.072 0.000 0.993 117 N CA 0.931 54.009 53.050 0.046 0.000 0.759 117 N CB -0.691 37.810 38.487 0.023 0.000 0.906 117 N HN 0.833 nan 8.380 nan 0.000 0.541 118 E N -0.330 119.956 120.200 0.143 0.000 2.281 118 E HA 0.438 4.788 4.350 -0.000 0.000 0.262 118 E C -2.507 174.268 176.600 0.291 0.000 0.933 118 E CA -2.180 54.343 56.400 0.205 0.000 0.809 118 E CB 1.344 31.166 29.700 0.203 0.000 1.242 118 E HN -0.072 nan 8.360 nan 0.000 0.418 119 P HA -0.047 nan 4.420 nan 0.000 0.264 119 P C -1.036 176.276 177.300 0.021 0.000 1.193 119 P CA 0.464 63.613 63.100 0.082 0.000 0.763 119 P CB 0.589 32.302 31.700 0.023 0.000 0.810 120 S N 1.920 117.507 115.700 -0.187 0.000 2.705 120 S HA 0.375 4.845 4.470 -0.000 0.000 0.280 120 S C 0.964 175.104 174.600 -0.768 0.000 1.174 120 S CA -0.865 56.963 58.200 -0.620 0.000 0.823 120 S CB 0.397 63.314 63.200 -0.472 0.000 1.162 120 S HN 0.371 nan 8.310 nan 0.000 0.487 121 I N -0.799 118.986 120.570 -1.308 0.000 3.164 121 I HA 0.047 4.217 4.170 -0.000 0.000 0.278 121 I C 1.353 177.211 176.117 -0.433 0.000 1.320 121 I CA 1.329 62.123 61.300 -0.842 0.000 1.422 121 I CB -1.225 36.214 38.000 -0.936 0.000 1.066 121 I HN 0.778 nan 8.210 nan 0.000 0.503 122 T N -2.739 111.609 114.554 -0.343 0.000 3.145 122 T HA 0.689 5.039 4.350 -0.000 0.000 0.281 122 T C 0.826 175.456 174.700 -0.117 0.000 1.003 122 T CA 0.066 62.061 62.100 -0.176 0.000 0.901 122 T CB 0.829 69.629 68.868 -0.113 0.000 1.112 122 T HN 0.640 nan 8.240 nan 0.000 0.535 123 G N 1.241 109.963 108.800 -0.131 0.000 2.222 123 G HA2 0.005 3.965 3.960 -0.000 0.000 0.218 123 G HA3 0.005 3.965 3.960 -0.000 0.000 0.218 123 G C -0.434 174.448 174.900 -0.030 0.000 1.450 123 G CA -0.191 44.871 45.100 -0.064 0.000 1.361 123 G HN 0.638 nan 8.290 nan 0.000 0.474 124 T N 1.352 115.913 114.554 0.011 0.000 2.879 124 T HA 0.782 5.132 4.350 -0.000 0.000 0.290 124 T C -0.255 174.497 174.700 0.086 0.000 0.993 124 T CA 0.612 62.749 62.100 0.062 0.000 0.975 124 T CB 1.464 70.363 68.868 0.051 0.000 0.981 124 T HN 1.793 nan 8.240 nan 0.000 0.439 125 S N 1.735 117.536 115.700 0.168 0.000 2.655 125 S HA 0.628 5.098 4.470 -0.000 0.000 0.266 125 S C -1.091 173.671 174.600 0.270 0.000 1.149 125 S CA -0.980 57.333 58.200 0.188 0.000 0.818 125 S CB 1.317 64.620 63.200 0.172 0.000 1.130 125 S HN 0.436 nan 8.310 nan 0.000 0.476 126 T N 2.242 116.908 114.554 0.187 0.000 2.799 126 T HA 0.740 5.090 4.350 -0.000 0.000 0.286 126 T C -0.835 173.978 174.700 0.188 0.000 0.973 126 T CA -0.280 61.862 62.100 0.070 0.000 1.035 126 T CB -0.273 68.602 68.868 0.011 0.000 0.932 126 T HN 0.673 nan 8.240 nan 0.000 0.469 127 F N -0.710 119.262 119.950 0.037 0.000 2.685 127 F HA 0.754 5.281 4.527 -0.000 0.000 0.315 127 F C -0.474 175.292 175.800 -0.055 0.000 1.126 127 F CA -1.265 56.751 58.000 0.027 0.000 0.950 127 F CB 0.700 39.783 39.000 0.139 0.000 1.360 127 F HN 0.272 nan 8.300 nan 0.000 0.469 128 T N 1.135 115.726 114.554 0.061 0.000 2.902 128 T HA 0.469 4.819 4.350 -0.000 0.000 0.283 128 T C -0.826 173.777 174.700 -0.161 0.000 1.009 128 T CA -0.645 61.364 62.100 -0.153 0.000 1.051 128 T CB 1.432 70.184 68.868 -0.194 0.000 0.999 128 T HN 0.585 nan 8.240 nan 0.000 0.474 129 Q N 1.115 120.701 119.800 -0.356 0.000 2.312 129 Q HA 0.483 4.823 4.340 -0.000 0.000 0.263 129 Q C -1.496 174.047 176.000 -0.762 0.000 0.995 129 Q CA -0.728 54.813 55.803 -0.436 0.000 0.853 129 Q CB 1.950 30.496 28.738 -0.320 0.000 1.300 129 Q HN 0.629 nan 8.270 nan 0.000 0.448 130 Y N 1.174 121.086 120.300 -0.647 0.000 2.376 130 Y HA 0.518 5.068 4.550 0.000 0.000 0.340 130 Y C -0.865 174.499 175.900 -0.894 0.000 0.965 130 Y CA -0.637 56.949 58.100 -0.856 0.000 1.078 130 Y CB 1.230 38.764 38.460 -1.544 0.000 1.193 130 Y HN 0.478 nan 8.280 nan 0.000 0.452 131 F N 0.653 120.445 119.950 -0.263 0.000 2.556 131 F HA 0.563 5.090 4.527 -0.000 0.000 0.314 131 F C -0.161 175.734 175.800 0.159 0.000 1.106 131 F CA -0.835 57.131 58.000 -0.056 0.000 0.911 131 F CB 2.228 41.142 39.000 -0.142 0.000 1.190 131 F HN 0.208 nan 8.300 nan 0.000 0.448 132 S N 2.106 118.123 115.700 0.529 0.000 2.530 132 S HA 0.631 5.101 4.470 -0.000 0.000 0.322 132 S C -0.839 174.022 174.600 0.435 0.000 1.085 132 S CA -0.639 57.874 58.200 0.521 0.000 1.096 132 S CB 1.332 64.822 63.200 0.484 0.000 0.988 132 S HN 0.320 nan 8.310 nan 0.000 0.466 133 V N 4.567 124.665 119.914 0.307 0.000 2.357 133 V HA 0.421 4.541 4.120 -0.000 0.000 0.284 133 V C 0.501 176.627 176.094 0.054 0.000 1.018 133 V CA -0.879 61.484 62.300 0.105 0.000 0.841 133 V CB 1.219 32.948 31.823 -0.156 0.000 0.991 133 V HN 0.750 nan 8.190 nan 0.000 0.437 134 R N 3.131 123.574 120.500 -0.096 0.000 2.489 134 R HA 0.107 4.447 4.340 -0.000 0.000 0.287 134 R C 0.976 177.151 176.300 -0.209 0.000 1.053 134 R CA 0.093 55.840 56.100 -0.589 0.000 1.036 134 R CB 0.591 30.587 30.300 -0.506 0.000 0.966 134 R HN 0.800 nan 8.270 nan 0.000 0.432 135 E N 1.153 121.207 120.200 -0.244 0.000 2.112 135 E HA -0.035 4.315 4.350 -0.000 0.000 0.190 135 E C -0.215 176.353 176.600 -0.053 0.000 0.979 135 E CA 0.870 57.225 56.400 -0.075 0.000 0.814 135 E CB 0.331 29.998 29.700 -0.055 0.000 0.762 135 E HN 0.466 nan 8.360 nan 0.000 0.460 136 S N 2.033 117.675 115.700 -0.096 0.000 2.567 136 S HA 0.112 4.582 4.470 -0.000 0.000 0.262 136 S C -0.060 174.513 174.600 -0.046 0.000 1.237 136 S CA -0.566 57.605 58.200 -0.049 0.000 1.093 136 S CB 0.700 63.878 63.200 -0.036 0.000 1.095 136 S HN 0.211 nan 8.310 nan 0.000 0.489 137 T N 1.942 116.490 114.554 -0.010 0.000 2.932 137 T HA 0.452 4.802 4.350 -0.000 0.000 0.312 137 T C 0.117 174.845 174.700 0.047 0.000 1.071 137 T CA -0.549 61.570 62.100 0.032 0.000 1.128 137 T CB 0.350 69.238 68.868 0.034 0.000 0.984 137 T HN 0.671 nan 8.240 nan 0.000 0.549 138 R N 0.435 120.991 120.500 0.093 0.000 2.817 138 R HA 0.704 5.044 4.340 -0.000 0.000 0.268 138 R C 0.302 176.709 176.300 0.178 0.000 1.027 138 R CA -0.726 55.438 56.100 0.107 0.000 0.928 138 R CB 0.661 31.013 30.300 0.086 0.000 1.228 138 R HN 0.650 nan 8.270 nan 0.000 0.469 139 T N -3.330 111.323 114.554 0.165 0.000 3.170 139 T HA 0.303 4.653 4.350 -0.000 0.000 0.288 139 T C -0.144 174.643 174.700 0.145 0.000 0.992 139 T CA 0.101 62.346 62.100 0.240 0.000 0.909 139 T CB -0.185 68.809 68.868 0.211 0.000 1.133 139 T HN 0.684 nan 8.240 nan 0.000 0.530 140 S N -0.967 114.682 115.700 -0.085 0.000 2.550 140 S HA 0.905 5.375 4.470 -0.000 0.000 0.270 140 S C -0.198 174.110 174.600 -0.487 0.000 1.145 140 S CA -0.325 57.581 58.200 -0.490 0.000 0.852 140 S CB 1.754 64.806 63.200 -0.247 0.000 1.119 140 S HN 1.311 nan 8.310 nan 0.000 0.465 141 G N 0.463 108.851 108.800 -0.688 0.000 2.350 141 G HA2 0.411 4.371 3.960 -0.000 0.000 0.282 141 G HA3 0.411 4.371 3.960 -0.000 0.000 0.282 141 G C -1.317 173.466 174.900 -0.195 0.000 1.314 141 G CA -0.284 44.639 45.100 -0.296 0.000 0.915 141 G HN 1.037 nan 8.290 nan 0.000 0.499 142 T N -0.053 114.496 114.554 -0.009 0.000 2.856 142 T HA 0.618 4.968 4.350 -0.000 0.000 0.283 142 T C -0.502 174.269 174.700 0.118 0.000 1.008 142 T CA -0.388 61.752 62.100 0.066 0.000 0.997 142 T CB 1.884 70.766 68.868 0.023 0.000 0.992 142 T HN 0.837 nan 8.240 nan 0.000 0.454 143 V N 3.347 123.338 119.914 0.130 0.000 2.350 143 V HA 0.287 4.407 4.120 -0.000 0.000 0.285 143 V C 0.366 176.440 176.094 -0.034 0.000 1.014 143 V CA -0.747 61.596 62.300 0.072 0.000 0.831 143 V CB 1.390 33.252 31.823 0.065 0.000 1.000 143 V HN 1.006 nan 8.190 nan 0.000 0.433 144 T N 4.954 119.471 114.554 -0.062 0.000 3.176 144 T HA 0.100 4.450 4.350 -0.000 0.000 0.301 144 T C 1.480 176.057 174.700 -0.205 0.000 1.115 144 T CA -0.078 61.943 62.100 -0.132 0.000 1.027 144 T CB 0.722 69.519 68.868 -0.118 0.000 1.063 144 T HN 0.410 nan 8.240 nan 0.000 0.669 145 V N 2.474 122.199 119.914 -0.316 0.000 2.380 145 V HA -0.278 3.842 4.120 -0.000 0.000 0.251 145 V C 2.738 178.374 176.094 -0.764 0.000 1.063 145 V CA 2.279 64.210 62.300 -0.614 0.000 1.055 145 V CB -0.968 30.404 31.823 -0.752 0.000 0.657 145 V HN 0.916 nan 8.190 nan 0.000 0.455 146 A N 0.212 122.731 122.820 -0.502 0.000 1.978 146 A HA -0.298 4.022 4.320 -0.000 0.000 0.220 146 A C 2.031 179.435 177.584 -0.301 0.000 1.170 146 A CA 2.340 54.175 52.037 -0.336 0.000 0.636 146 A CB -0.867 18.017 19.000 -0.193 0.000 0.810 146 A HN 0.728 nan 8.150 nan 0.000 0.448 147 N N -1.392 117.099 118.700 -0.349 0.000 2.244 147 N HA -0.140 4.600 4.740 -0.000 0.000 0.183 147 N C 1.638 176.799 175.510 -0.581 0.000 1.016 147 N CA 1.069 53.878 53.050 -0.402 0.000 0.866 147 N CB -0.234 37.985 38.487 -0.446 0.000 0.980 147 N HN 0.618 nan 8.380 nan 0.000 0.430 148 H N -0.216 118.458 119.070 -0.660 0.000 2.372 148 H HA -0.009 4.547 4.556 0.000 0.000 0.301 148 H C 1.591 176.181 175.328 -1.230 0.000 1.065 148 H CA 0.813 56.217 56.048 -1.074 0.000 1.364 148 H CB -0.144 28.834 29.762 -1.307 0.000 1.406 148 H HN 0.203 nan 8.280 nan 0.000 0.521 149 F N 1.715 121.121 119.950 -0.906 0.000 2.134 149 F HA -0.126 4.401 4.527 -0.000 0.000 0.299 149 F C 2.117 177.744 175.800 -0.287 0.000 1.097 149 F CA 0.726 58.380 58.000 -0.578 0.000 1.264 149 F CB -1.058 37.838 39.000 -0.173 0.000 1.001 149 F HN 0.194 nan 8.300 nan 0.000 0.479 150 N N -0.910 117.740 118.700 -0.083 0.000 2.244 150 N HA -0.184 4.556 4.740 -0.000 0.000 0.183 150 N C 1.816 177.117 175.510 -0.349 0.000 1.016 150 N CA 0.752 53.715 53.050 -0.145 0.000 0.866 150 N CB -0.334 38.091 38.487 -0.103 0.000 0.980 150 N HN 0.107 nan 8.380 nan 0.000 0.430 151 F N 0.824 120.531 119.950 -0.404 0.000 2.128 151 F HA -0.107 4.420 4.527 -0.000 0.000 0.295 151 F C 1.495 177.238 175.800 -0.096 0.000 1.100 151 F CA 1.146 58.955 58.000 -0.318 0.000 1.260 151 F CB -0.145 38.754 39.000 -0.167 0.000 1.009 151 F HN 0.084 nan 8.300 nan 0.000 0.476 152 W N 0.635 121.885 121.300 -0.085 0.000 2.374 152 W HA -0.018 4.642 4.660 0.000 0.000 0.288 152 W C 2.566 178.959 176.519 -0.210 0.000 1.218 152 W CA 1.035 58.262 57.345 -0.196 0.000 1.245 152 W CB -1.894 27.163 29.460 -0.671 0.000 1.126 152 W HN 0.175 nan 8.180 nan 0.000 0.545 153 A N -0.160 122.668 122.820 0.013 0.000 2.070 153 A HA -0.200 4.120 4.320 -0.000 0.000 0.220 153 A C 1.661 179.197 177.584 -0.081 0.000 1.159 153 A CA 1.533 53.569 52.037 -0.002 0.000 0.656 153 A CB -0.974 18.010 19.000 -0.026 0.000 0.800 153 A HN 0.278 nan 8.150 nan 0.000 0.453 154 H N -0.755 118.198 119.070 -0.195 0.000 2.491 154 H HA -0.024 4.532 4.556 -0.000 0.000 0.290 154 H C 0.524 175.540 175.328 -0.521 0.000 1.050 154 H CA 1.187 56.978 56.048 -0.429 0.000 1.309 154 H CB -0.070 29.228 29.762 -0.773 0.000 1.392 154 H HN 0.648 nan 8.280 nan 0.000 0.554 155 H N -1.109 118.006 119.070 0.074 0.000 2.469 155 H HA 0.307 4.863 4.556 -0.000 0.000 0.286 155 H C 1.128 176.569 175.328 0.188 0.000 1.106 155 H CA 0.482 56.604 56.048 0.123 0.000 1.055 155 H CB 0.680 30.541 29.762 0.164 0.000 1.618 155 H HN 0.493 nan 8.280 nan 0.000 0.559 156 G N 1.180 110.081 108.800 0.170 0.000 2.194 156 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.236 156 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.236 156 G C 0.092 175.055 174.900 0.106 0.000 0.987 156 G CA -0.177 45.006 45.100 0.138 0.000 0.635 156 G HN 0.361 nan 8.290 nan 0.000 0.520 157 F N 2.908 122.746 119.950 -0.187 0.000 2.578 157 F HA 0.494 5.021 4.527 -0.000 0.000 0.381 157 F C 1.530 177.168 175.800 -0.269 0.000 1.069 157 F CA 0.780 58.533 58.000 -0.412 0.000 1.231 157 F CB 1.005 39.581 39.000 -0.706 0.000 1.086 157 F HN 0.070 nan 8.300 nan 0.000 0.564 158 G N 3.775 112.097 108.800 -0.797 0.000 2.450 158 G HA2 -0.354 3.606 3.960 -0.000 0.000 0.220 158 G HA3 -0.354 3.606 3.960 -0.000 0.000 0.220 158 G C 0.956 175.408 174.900 -0.747 0.000 1.130 158 G CA 0.781 45.475 45.100 -0.677 0.000 0.760 158 G HN 0.883 nan 8.290 nan 0.000 0.557 159 N N -0.709 117.269 118.700 -1.203 0.000 2.696 159 N HA -0.216 4.524 4.740 -0.000 0.000 0.249 159 N C 0.045 175.187 175.510 -0.613 0.000 1.090 159 N CA 1.227 53.874 53.050 -0.671 0.000 0.716 159 N CB -1.246 37.156 38.487 -0.143 0.000 1.020 159 N HN 0.823 nan 8.380 nan 0.000 0.548 160 S N -2.948 112.103 115.700 -1.081 0.000 2.636 160 S HA 0.431 4.901 4.470 -0.000 0.000 0.266 160 S C -0.717 173.272 174.600 -1.018 0.000 1.147 160 S CA -0.234 57.412 58.200 -0.924 0.000 0.815 160 S CB 1.402 64.363 63.200 -0.398 0.000 1.119 160 S HN 0.168 nan 8.310 nan 0.000 0.470 161 D N -0.138 119.904 120.400 -0.597 0.000 2.746 161 D HA -0.141 4.499 4.640 -0.000 0.000 0.241 161 D C -1.129 174.964 176.300 -0.345 0.000 1.140 161 D CA 0.611 54.407 54.000 -0.341 0.000 0.707 161 D CB -1.651 39.010 40.800 -0.231 0.000 1.034 161 D HN 0.454 nan 8.370 nan 0.000 0.423 162 F N 1.026 120.949 119.950 -0.046 0.000 2.412 162 F HA 0.341 4.868 4.527 -0.000 0.000 0.348 162 F C 1.680 177.480 175.800 0.000 0.000 1.102 162 F CA -0.448 57.547 58.000 -0.007 0.000 1.196 162 F CB 0.640 39.674 39.000 0.055 0.000 1.144 162 F HN 0.027 nan 8.300 nan 0.000 0.541 163 N N 1.240 120.048 118.700 0.179 0.000 2.718 163 N HA 0.134 4.874 4.740 -0.000 0.000 0.298 163 N C -0.680 174.857 175.510 0.045 0.000 1.369 163 N CA -0.351 52.727 53.050 0.047 0.000 0.839 163 N CB 0.142 38.582 38.487 -0.079 0.000 1.108 163 N HN 0.447 nan 8.380 nan 0.000 0.489 164 Y N 0.274 120.523 120.300 -0.084 0.000 2.330 164 Y HA 0.375 4.925 4.550 -0.000 0.000 0.341 164 Y C 0.082 175.985 175.900 0.005 0.000 1.278 164 Y CA -0.642 57.366 58.100 -0.154 0.000 1.453 164 Y CB 0.198 38.278 38.460 -0.633 0.000 1.342 164 Y HN 0.344 nan 8.280 nan 0.000 0.590 165 Q N 2.271 122.274 119.800 0.338 0.000 2.289 165 Q HA 0.669 5.009 4.340 -0.000 0.000 0.270 165 Q C -2.019 174.262 176.000 0.469 0.000 1.038 165 Q CA -0.977 55.031 55.803 0.342 0.000 0.812 165 Q CB 2.421 31.396 28.738 0.394 0.000 1.300 165 Q HN 0.956 nan 8.270 nan 0.000 0.427 166 V N -0.075 120.067 119.914 0.380 0.000 3.159 166 V HA 0.715 4.835 4.120 -0.000 0.000 0.308 166 V C -0.881 175.365 176.094 0.252 0.000 1.190 166 V CA -0.927 61.526 62.300 0.256 0.000 1.037 166 V CB 1.882 33.845 31.823 0.234 0.000 1.060 166 V HN 0.512 nan 8.190 nan 0.000 0.437 167 V N 2.101 122.133 119.914 0.197 0.000 2.406 167 V HA 0.826 4.946 4.120 -0.000 0.000 0.272 167 V C 0.631 176.872 176.094 0.245 0.000 1.043 167 V CA 0.662 63.094 62.300 0.219 0.000 0.915 167 V CB 0.675 32.644 31.823 0.243 0.000 0.988 167 V HN 1.438 nan 8.190 nan 0.000 0.466 168 A N 4.860 127.808 122.820 0.213 0.000 2.469 168 A HA 0.928 5.248 4.320 -0.000 0.000 0.299 168 A C -1.117 176.599 177.584 0.220 0.000 1.098 168 A CA -0.618 51.505 52.037 0.145 0.000 0.737 168 A CB 2.135 21.155 19.000 0.034 0.000 1.312 168 A HN 0.566 nan 8.150 nan 0.000 0.414 169 V N 1.121 121.165 119.914 0.217 0.000 2.487 169 V HA 0.567 4.687 4.120 -0.000 0.000 0.298 169 V C -0.209 175.917 176.094 0.054 0.000 1.028 169 V CA -0.371 62.069 62.300 0.234 0.000 0.860 169 V CB 1.461 33.542 31.823 0.430 0.000 0.991 169 V HN 0.997 nan 8.190 nan 0.000 0.427 170 E N 3.298 123.443 120.200 -0.092 0.000 2.288 170 E HA 0.864 5.214 4.350 -0.000 0.000 0.268 170 E C -1.011 175.138 176.600 -0.752 0.000 0.885 170 E CA -0.610 55.555 56.400 -0.392 0.000 0.767 170 E CB 2.307 32.011 29.700 0.008 0.000 1.220 170 E HN 0.919 nan 8.360 nan 0.000 0.427 171 A N 3.232 125.288 122.820 -1.273 0.000 2.589 171 A HA 0.483 4.803 4.320 -0.000 0.000 0.296 171 A C -1.542 175.686 177.584 -0.593 0.000 1.062 171 A CA -0.610 50.797 52.037 -1.050 0.000 0.686 171 A CB 0.358 18.528 19.000 -1.383 0.000 1.282 171 A HN 0.880 nan 8.150 nan 0.000 0.404 172 W N 1.098 122.144 121.300 -0.423 0.000 2.055 172 W HA 0.563 5.223 4.660 -0.000 0.000 0.293 172 W C 0.104 176.554 176.519 -0.114 0.000 0.886 172 W CA 0.183 57.381 57.345 -0.244 0.000 1.384 172 W CB -0.114 29.218 29.460 -0.214 0.000 1.068 172 W HN 1.305 nan 8.180 nan 0.000 0.513 173 S N -0.022 115.514 115.700 -0.273 0.000 2.595 173 S HA 0.756 5.226 4.470 -0.000 0.000 0.270 173 S C 0.090 174.665 174.600 -0.042 0.000 1.145 173 S CA -0.156 57.977 58.200 -0.111 0.000 0.825 173 S CB 0.976 64.091 63.200 -0.142 0.000 1.107 173 S HN 1.542 nan 8.310 nan 0.000 0.461 174 G N 0.497 109.323 108.800 0.044 0.000 2.741 174 G HA2 0.427 4.387 3.960 -0.000 0.000 0.222 174 G HA3 0.427 4.387 3.960 -0.000 0.000 0.222 174 G C -0.096 174.925 174.900 0.202 0.000 1.364 174 G CA -0.172 44.973 45.100 0.074 0.000 0.866 174 G HN 2.198 nan 8.290 nan 0.000 0.555 175 A N -1.269 121.574 122.820 0.040 0.000 2.479 175 A HA 1.260 5.580 4.320 -0.000 0.000 0.296 175 A C 0.616 177.783 177.584 -0.696 0.000 1.121 175 A CA 0.703 52.605 52.037 -0.225 0.000 0.743 175 A CB 1.601 20.505 19.000 -0.160 0.000 1.323 175 A HN 2.895 nan 8.150 nan 0.000 0.415 176 G N -0.976 106.965 108.800 -1.433 0.000 2.325 176 G HA2 0.669 4.629 3.960 -0.000 0.000 0.295 176 G HA3 0.669 4.629 3.960 -0.000 0.000 0.295 176 G C -0.810 173.158 174.900 -1.553 0.000 1.274 176 G CA 0.396 44.644 45.100 -1.420 0.000 0.857 176 G HN 2.090 nan 8.290 nan 0.000 0.499 177 S N -1.633 113.411 115.700 -1.092 0.000 2.596 177 S HA 0.987 5.457 4.470 -0.000 0.000 0.270 177 S C -0.609 173.861 174.600 -0.217 0.000 1.155 177 S CA 0.035 57.872 58.200 -0.606 0.000 0.827 177 S CB 1.631 64.646 63.200 -0.308 0.000 1.130 177 S HN 2.558 nan 8.310 nan 0.000 0.467 178 A N 0.366 123.145 122.820 -0.067 0.000 2.574 178 A HA 0.892 5.212 4.320 -0.000 0.000 0.297 178 A C -0.834 176.725 177.584 -0.043 0.000 1.062 178 A CA -0.562 51.566 52.037 0.152 0.000 0.686 178 A CB 1.665 20.971 19.000 0.510 0.000 1.285 178 A HN 1.465 nan 8.150 nan 0.000 0.403 179 S N 0.818 116.501 115.700 -0.029 0.000 2.720 179 S HA 0.623 5.093 4.470 -0.000 0.000 0.278 179 S C -1.395 173.115 174.600 -0.150 0.000 1.172 179 S CA -0.318 57.825 58.200 -0.094 0.000 1.019 179 S CB 0.903 64.099 63.200 -0.006 0.000 1.049 179 S HN 1.196 nan 8.310 nan 0.000 0.483 180 V N 3.932 123.607 119.914 -0.398 0.000 2.680 180 V HA 0.700 4.820 4.120 -0.000 0.000 0.309 180 V C -0.151 175.815 176.094 -0.214 0.000 1.052 180 V CA -0.594 61.485 62.300 -0.369 0.000 0.908 180 V CB 2.312 33.679 31.823 -0.760 0.000 1.001 180 V HN 0.854 nan 8.190 nan 0.000 0.431 181 T N 4.880 119.424 114.554 -0.017 0.000 2.848 181 T HA 0.665 5.015 4.350 -0.000 0.000 0.285 181 T C -0.544 174.243 174.700 0.145 0.000 0.995 181 T CA -0.202 61.934 62.100 0.061 0.000 0.970 181 T CB 1.281 70.183 68.868 0.056 0.000 0.976 181 T HN 0.399 nan 8.240 nan 0.000 0.441 182 I N 2.648 123.326 120.570 0.180 0.000 2.339 182 I HA 0.374 4.544 4.170 -0.000 0.000 0.290 182 I C 0.509 176.750 176.117 0.206 0.000 0.994 182 I CA -0.424 61.022 61.300 0.243 0.000 1.191 182 I CB 1.557 39.719 38.000 0.269 0.000 1.343 182 I HN 0.565 nan 8.210 nan 0.000 0.458 183 S N 0.000 115.817 115.700 0.195 0.000 2.498 183 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 183 S CA 0.000 58.288 58.200 0.147 0.000 1.107 183 S CB 0.000 63.259 63.200 0.098 0.000 0.593 183 S HN 0.000 nan 8.310 nan 0.000 0.517