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 1age_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSHSMRYFDT AMSRPGRGEP RFISVGYVDD TQFVRFDSDA ASPREEPRAP DATA SEQUENCE WIEQEGPEYW DRNTQIFKTN TQTDRESLRN LRGYYNQSEA GSHTLQSMYG DATA SEQUENCE cDVGPDGRLL RGHNQYAYDG KDYIALNEDL RSWTAADTAA QITQRKWEAA DATA SEQUENCE RVAEQDRAYL EGTcVEWLRR YLENGKDTLE RADPPKTHVT HHPISDHEAT DATA SEQUENCE LRcWALGFYP AEITLTWQRD GEDQTQDTEL VETRPAGDRT FQKWAAVVVP DATA SEQUENCE SGEEQRYTcH VQHEGLPKPL TLRWEP VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 1 G C 0.000 174.844 174.900 -0.093 0.000 0.946 1 G CA 0.000 45.075 45.100 -0.043 0.000 0.502 2 S N -0.930 114.681 115.700 -0.148 0.000 2.679 2 S HA 0.399 4.869 4.470 -0.000 0.000 0.258 2 S C 0.274 174.502 174.600 -0.620 0.000 1.068 2 S CA -0.056 57.933 58.200 -0.352 0.000 1.115 2 S CB 0.364 63.329 63.200 -0.392 0.000 1.078 2 S HN 0.729 nan 8.310 nan 0.000 0.603 3 H N 1.651 120.743 119.070 0.036 0.000 2.928 3 H HA 0.773 5.329 4.556 -0.000 0.000 0.371 3 H C -0.939 174.434 175.328 0.076 0.000 1.186 3 H CA -0.235 55.847 56.048 0.056 0.000 1.134 3 H CB 1.965 31.758 29.762 0.051 0.000 1.824 3 H HN 0.404 nan 8.280 nan 0.000 0.554 4 S N 1.067 116.920 115.700 0.254 0.000 2.541 4 S HA 0.590 5.060 4.470 -0.000 0.000 0.271 4 S C -0.772 173.971 174.600 0.238 0.000 1.133 4 S CA -0.952 57.370 58.200 0.204 0.000 0.876 4 S CB 2.610 65.896 63.200 0.145 0.000 1.105 4 S HN 0.588 nan 8.310 nan 0.000 0.470 5 M N 1.983 121.730 119.600 0.245 0.000 2.383 5 M HA 0.784 5.264 4.480 -0.000 0.000 0.325 5 M C -1.151 175.292 176.300 0.239 0.000 1.092 5 M CA -0.389 55.096 55.300 0.308 0.000 0.961 5 M CB 1.713 34.548 32.600 0.392 0.000 1.672 5 M HN 0.920 nan 8.290 nan 0.000 0.438 6 R N 2.581 123.174 120.500 0.156 0.000 2.566 6 R HA 0.472 4.812 4.340 -0.000 0.000 0.271 6 R C -2.459 173.625 176.300 -0.361 0.000 1.071 6 R CA -0.399 55.633 56.100 -0.113 0.000 0.915 6 R CB 1.499 31.643 30.300 -0.259 0.000 1.228 6 R HN 0.682 nan 8.270 nan 0.000 0.449 7 Y N 3.437 123.402 120.300 -0.560 0.000 2.335 7 Y HA 0.487 5.037 4.550 -0.000 0.000 0.338 7 Y C -0.680 174.785 175.900 -0.725 0.000 0.977 7 Y CA -0.425 57.346 58.100 -0.548 0.000 1.114 7 Y CB 1.317 39.308 38.460 -0.783 0.000 1.182 7 Y HN 0.403 nan 8.280 nan 0.000 0.463 8 F N 3.017 122.935 119.950 -0.055 0.000 2.361 8 F HA 0.358 4.885 4.527 -0.000 0.000 0.364 8 F C -0.463 175.302 175.800 -0.058 0.000 1.117 8 F CA -1.028 56.937 58.000 -0.057 0.000 1.071 8 F CB 0.857 39.828 39.000 -0.048 0.000 1.188 8 F HN 0.373 nan 8.300 nan 0.000 0.464 9 D N 1.896 122.339 120.400 0.071 0.000 2.217 9 D HA 0.429 5.069 4.640 -0.000 0.000 0.243 9 D C -0.446 175.857 176.300 0.005 0.000 1.054 9 D CA -0.327 53.658 54.000 -0.025 0.000 0.838 9 D CB 1.965 42.834 40.800 0.115 0.000 1.162 9 D HN 0.309 nan 8.370 nan 0.000 0.472 10 T N 0.831 115.324 114.554 -0.100 0.000 2.841 10 T HA 0.723 5.073 4.350 -0.000 0.000 0.285 10 T C -0.604 174.117 174.700 0.034 0.000 0.991 10 T CA -0.706 61.399 62.100 0.009 0.000 0.966 10 T CB 1.560 70.431 68.868 0.005 0.000 0.962 10 T HN 0.366 nan 8.240 nan 0.000 0.438 11 A N 4.953 127.877 122.820 0.174 0.000 2.330 11 A HA 0.859 5.179 4.320 -0.000 0.000 0.313 11 A C -0.240 177.456 177.584 0.187 0.000 1.124 11 A CA -0.953 51.240 52.037 0.261 0.000 0.774 11 A CB 0.774 20.002 19.000 0.380 0.000 1.198 11 A HN 0.868 nan 8.150 nan 0.000 0.465 12 M N 1.973 121.665 119.600 0.153 0.000 2.213 12 M HA 0.540 5.020 4.480 -0.000 0.000 0.286 12 M C -0.458 175.905 176.300 0.106 0.000 1.008 12 M CA -0.469 54.899 55.300 0.113 0.000 0.937 12 M CB 1.486 34.125 32.600 0.065 0.000 1.600 12 M HN 0.618 nan 8.290 nan 0.000 0.450 13 S N 3.349 119.117 115.700 0.113 0.000 2.603 13 S HA 0.689 5.159 4.470 -0.000 0.000 0.268 13 S C 0.010 174.644 174.600 0.056 0.000 1.317 13 S CA -0.740 57.520 58.200 0.100 0.000 1.012 13 S CB 0.750 64.032 63.200 0.137 0.000 0.926 13 S HN 0.955 nan 8.310 nan 0.000 0.539 14 R N -0.789 119.740 120.500 0.048 0.000 2.928 14 R HA 0.336 4.676 4.340 -0.000 0.000 0.248 14 R C -3.498 172.818 176.300 0.027 0.000 1.796 14 R CA -1.525 54.589 56.100 0.025 0.000 1.477 14 R CB -0.212 30.102 30.300 0.022 0.000 1.484 14 R HN 0.333 nan 8.270 nan 0.000 0.623 15 P HA -0.009 nan 4.420 nan 0.000 0.258 15 P C 0.953 178.264 177.300 0.019 0.000 1.172 15 P CA 1.837 64.955 63.100 0.029 0.000 0.762 15 P CB 0.752 32.472 31.700 0.033 0.000 0.764 16 G N 3.407 112.218 108.800 0.019 0.000 2.176 16 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.253 16 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.253 16 G C 0.608 175.515 174.900 0.013 0.000 0.979 16 G CA -0.308 44.800 45.100 0.014 0.000 0.641 16 G HN 0.569 nan 8.290 nan 0.000 0.530 17 R N 0.134 120.643 120.500 0.015 0.000 2.727 17 R HA 0.502 4.842 4.340 -0.000 0.000 0.410 17 R C 1.005 177.317 176.300 0.020 0.000 1.101 17 R CA 0.359 56.468 56.100 0.014 0.000 1.045 17 R CB 0.614 30.920 30.300 0.011 0.000 1.380 17 R HN 1.479 nan 8.270 nan 0.000 0.587 18 G N 1.008 109.821 108.800 0.023 0.000 2.660 18 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.247 18 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.247 18 G C -0.685 174.237 174.900 0.037 0.000 1.328 18 G CA -0.911 44.205 45.100 0.028 0.000 0.884 18 G HN 0.143 nan 8.290 nan 0.000 0.531 19 E N 0.837 121.063 120.200 0.043 0.000 2.392 19 E HA 0.368 4.718 4.350 -0.000 0.000 0.259 19 E C -1.980 174.663 176.600 0.071 0.000 1.108 19 E CA -1.197 55.235 56.400 0.053 0.000 0.916 19 E CB 0.183 29.915 29.700 0.053 0.000 0.989 19 E HN 0.263 nan 8.360 nan 0.000 0.432 20 P HA 0.000 nan 4.420 nan 0.000 0.264 20 P C -0.144 177.242 177.300 0.144 0.000 1.193 20 P CA 0.335 63.502 63.100 0.112 0.000 0.763 20 P CB 0.385 32.162 31.700 0.128 0.000 0.810 21 R N 3.567 124.149 120.500 0.136 0.000 2.490 21 R HA 0.391 4.731 4.340 -0.000 0.000 0.280 21 R C -1.167 175.281 176.300 0.247 0.000 1.077 21 R CA -0.270 55.926 56.100 0.160 0.000 1.065 21 R CB 0.092 30.449 30.300 0.096 0.000 1.003 21 R HN 0.392 nan 8.270 nan 0.000 0.470 22 F N 6.241 126.270 119.950 0.132 0.000 2.507 22 F HA 0.501 5.028 4.527 -0.000 0.000 0.328 22 F C -1.385 174.543 175.800 0.213 0.000 1.136 22 F CA -0.892 57.218 58.000 0.183 0.000 0.930 22 F CB 1.094 40.230 39.000 0.227 0.000 1.166 22 F HN 0.474 nan 8.300 nan 0.000 0.436 23 I N 5.180 125.509 120.570 -0.401 0.000 2.582 23 I HA 0.536 4.705 4.170 -0.000 0.000 0.292 23 I C -1.543 174.239 176.117 -0.560 0.000 1.066 23 I CA -0.284 60.832 61.300 -0.307 0.000 1.053 23 I CB 1.850 39.769 38.000 -0.136 0.000 1.241 23 I HN 0.578 nan 8.210 nan 0.000 0.421 24 S N 7.236 122.729 115.700 -0.345 0.000 2.659 24 S HA 0.648 5.117 4.470 -0.000 0.000 0.312 24 S C -1.059 173.451 174.600 -0.151 0.000 1.114 24 S CA -0.558 57.491 58.200 -0.252 0.000 1.063 24 S CB 1.141 64.229 63.200 -0.188 0.000 0.996 24 S HN 0.547 nan 8.310 nan 0.000 0.478 25 V N 2.825 122.718 119.914 -0.035 0.000 2.459 25 V HA 0.985 5.105 4.120 -0.000 0.000 0.295 25 V C 0.504 176.566 176.094 -0.054 0.000 1.029 25 V CA -0.532 61.735 62.300 -0.056 0.000 0.874 25 V CB 1.049 32.895 31.823 0.039 0.000 0.985 25 V HN 0.887 nan 8.190 nan 0.000 0.438 26 G N 3.109 111.644 108.800 -0.442 0.000 2.388 26 G HA2 0.680 4.640 3.960 -0.000 0.000 0.330 26 G HA3 0.680 4.640 3.960 -0.000 0.000 0.330 26 G C -1.737 172.873 174.900 -0.485 0.000 1.142 26 G CA -0.569 44.008 45.100 -0.871 0.000 0.908 26 G HN 0.678 nan 8.290 nan 0.000 0.473 27 Y N -0.031 120.258 120.300 -0.019 0.000 2.553 27 Y HA 0.528 5.077 4.550 -0.000 0.000 0.347 27 Y C -0.284 175.910 175.900 0.489 0.000 1.019 27 Y CA -0.777 57.543 58.100 0.367 0.000 1.032 27 Y CB 2.967 41.622 38.460 0.326 0.000 1.284 27 Y HN 0.383 nan 8.280 nan 0.000 0.466 28 V N 3.879 124.176 119.914 0.638 0.000 2.376 28 V HA 0.297 4.416 4.120 -0.000 0.000 0.287 28 V C -0.366 175.994 176.094 0.443 0.000 1.015 28 V CA -0.853 61.696 62.300 0.416 0.000 0.834 28 V CB 0.721 32.684 31.823 0.233 0.000 1.001 28 V HN 0.994 nan 8.190 nan 0.000 0.428 29 D N 3.280 123.903 120.400 0.372 0.000 3.771 29 D HA -0.237 4.403 4.640 -0.000 0.000 0.145 29 D C 0.426 176.937 176.300 0.351 0.000 0.892 29 D CA 1.758 55.943 54.000 0.308 0.000 1.080 29 D CB -0.285 40.707 40.800 0.320 0.000 0.498 29 D HN 0.664 nan 8.370 nan 0.000 0.499 30 D N 0.861 121.483 120.400 0.371 0.000 2.491 30 D HA 0.158 4.798 4.640 -0.000 0.000 0.228 30 D C -0.323 176.419 176.300 0.737 0.000 1.183 30 D CA 0.396 54.667 54.000 0.450 0.000 0.827 30 D CB 0.236 41.150 40.800 0.190 0.000 0.989 30 D HN 0.041 nan 8.370 nan 0.000 0.494 31 T N 1.024 116.001 114.554 0.705 0.000 2.809 31 T HA 0.156 4.506 4.350 -0.000 0.000 0.296 31 T C 0.016 174.847 174.700 0.219 0.000 1.015 31 T CA -0.524 61.868 62.100 0.487 0.000 0.954 31 T CB 2.261 71.421 68.868 0.487 0.000 0.950 31 T HN -0.008 nan 8.240 nan 0.000 0.450 32 Q N 2.664 122.303 119.800 -0.269 0.000 2.352 32 Q HA 0.294 4.634 4.340 -0.000 0.000 0.260 32 Q C -0.127 175.722 176.000 -0.252 0.000 0.976 32 Q CA -0.120 55.210 55.803 -0.789 0.000 0.881 32 Q CB 0.371 28.559 28.738 -0.916 0.000 1.235 32 Q HN 0.814 nan 8.270 nan 0.000 0.419 33 F N 2.114 121.822 119.950 -0.404 0.000 2.834 33 F HA 0.321 4.848 4.527 -0.001 0.000 0.332 33 F C -0.540 175.068 175.800 -0.319 0.000 1.056 33 F CA -0.334 57.391 58.000 -0.459 0.000 1.178 33 F CB 0.348 38.949 39.000 -0.665 0.000 1.037 33 F HN 0.206 nan 8.300 nan 0.000 0.580 34 V N 0.330 119.769 119.914 -0.791 0.000 3.147 34 V HA 0.826 4.946 4.120 -0.000 0.000 0.306 34 V C -1.033 174.833 176.094 -0.381 0.000 1.209 34 V CA -1.262 60.760 62.300 -0.464 0.000 1.023 34 V CB 1.986 33.556 31.823 -0.421 0.000 1.059 34 V HN 0.570 nan 8.190 nan 0.000 0.435 35 R N 1.675 122.050 120.500 -0.209 0.000 2.668 35 R HA 0.824 5.164 4.340 -0.000 0.000 0.272 35 R C -2.322 173.927 176.300 -0.086 0.000 1.019 35 R CA -0.615 55.381 56.100 -0.174 0.000 0.894 35 R CB 2.192 32.397 30.300 -0.158 0.000 1.228 35 R HN 0.963 nan 8.270 nan 0.000 0.460 36 F N 1.974 121.782 119.950 -0.237 0.000 2.561 36 F HA 0.477 5.003 4.527 -0.000 0.000 0.313 36 F C -1.741 174.025 175.800 -0.057 0.000 1.126 36 F CA -0.633 57.289 58.000 -0.130 0.000 0.918 36 F CB 2.306 41.196 39.000 -0.182 0.000 1.199 36 F HN 0.712 nan 8.300 nan 0.000 0.444 37 D N 2.821 122.793 120.400 -0.713 0.000 2.788 37 D HA 0.192 4.832 4.640 -0.000 0.000 0.247 37 D C 0.456 176.488 176.300 -0.445 0.000 1.236 37 D CA -0.025 53.768 54.000 -0.346 0.000 0.898 37 D CB 2.218 42.884 40.800 -0.222 0.000 1.401 37 D HN 0.531 nan 8.370 nan 0.000 0.549 38 S N 2.326 118.015 115.700 -0.019 0.000 2.474 38 S HA -0.132 4.338 4.470 -0.000 0.000 0.235 38 S C 0.997 175.598 174.600 0.001 0.000 0.997 38 S CA 0.711 58.964 58.200 0.087 0.000 0.949 38 S CB 0.133 63.528 63.200 0.324 0.000 0.766 38 S HN 0.364 nan 8.310 nan 0.000 0.517 39 D N 2.044 122.428 120.400 -0.026 0.000 2.355 39 D HA 0.383 5.022 4.640 -0.000 0.000 0.218 39 D C 0.815 177.075 176.300 -0.067 0.000 1.004 39 D CA 0.461 54.444 54.000 -0.029 0.000 0.880 39 D CB -0.044 40.747 40.800 -0.015 0.000 0.911 39 D HN 0.602 nan 8.370 nan 0.000 0.528 40 A N 0.387 123.132 122.820 -0.125 0.000 2.483 40 A HA 0.406 4.726 4.320 -0.000 0.000 0.238 40 A C 1.703 179.234 177.584 -0.089 0.000 1.070 40 A CA 0.420 52.381 52.037 -0.127 0.000 0.770 40 A CB 0.492 19.377 19.000 -0.193 0.000 1.008 40 A HN 0.155 nan 8.150 nan 0.000 0.497 41 A N 1.634 124.413 122.820 -0.067 0.000 1.958 41 A HA 0.022 4.342 4.320 -0.000 0.000 0.221 41 A C 1.474 179.034 177.584 -0.038 0.000 1.178 41 A CA 2.232 54.243 52.037 -0.044 0.000 0.642 41 A CB -0.247 18.729 19.000 -0.039 0.000 0.816 41 A HN 1.282 nan 8.150 nan 0.000 0.453 42 S N 0.350 116.018 115.700 -0.053 0.000 2.312 42 S HA 0.422 4.892 4.470 -0.000 0.000 0.173 42 S C -2.985 171.579 174.600 -0.062 0.000 1.488 42 S CA -1.369 56.810 58.200 -0.035 0.000 1.239 42 S CB 0.795 63.980 63.200 -0.024 0.000 1.215 42 S HN 0.243 nan 8.310 nan 0.000 0.438 43 P HA 0.153 nan 4.420 nan 0.000 0.261 43 P C -0.613 176.684 177.300 -0.006 0.000 1.203 43 P CA 0.096 63.060 63.100 -0.226 0.000 0.767 43 P CB 0.097 31.643 31.700 -0.257 0.000 0.785 44 R N 1.160 121.642 120.500 -0.031 0.000 2.734 44 R HA 0.467 4.807 4.340 -0.000 0.000 0.271 44 R C -1.092 175.395 176.300 0.311 0.000 1.021 44 R CA -1.061 55.184 56.100 0.242 0.000 0.893 44 R CB 0.947 31.328 30.300 0.135 0.000 1.244 44 R HN 0.157 nan 8.270 nan 0.000 0.464 45 E N 1.991 122.490 120.200 0.498 0.000 2.217 45 E HA 0.084 4.434 4.350 -0.000 0.000 0.279 45 E C -1.014 175.857 176.600 0.452 0.000 1.068 45 E CA -0.154 56.542 56.400 0.493 0.000 0.882 45 E CB 0.696 30.722 29.700 0.544 0.000 1.039 45 E HN 0.500 nan 8.360 nan 0.000 0.418 46 E N 4.796 125.136 120.200 0.234 0.000 2.238 46 E HA 0.516 4.866 4.350 -0.000 0.000 0.267 46 E C -2.478 174.157 176.600 0.058 0.000 0.887 46 E CA -2.666 53.750 56.400 0.028 0.000 0.769 46 E CB 1.698 31.332 29.700 -0.109 0.000 1.187 46 E HN 0.279 nan 8.360 nan 0.000 0.416 47 P HA 0.047 nan 4.420 nan 0.000 0.269 47 P C -0.322 176.908 177.300 -0.116 0.000 1.209 47 P CA -0.334 62.771 63.100 0.009 0.000 0.776 47 P CB 0.783 32.443 31.700 -0.067 0.000 0.876 48 R N 0.630 121.034 120.500 -0.161 0.000 2.549 48 R HA 0.487 4.826 4.340 -0.000 0.000 0.399 48 R C -0.150 176.008 176.300 -0.237 0.000 0.964 48 R CA -0.284 55.700 56.100 -0.194 0.000 1.173 48 R CB 0.714 30.882 30.300 -0.220 0.000 1.535 48 R HN 0.578 nan 8.270 nan 0.000 0.551 49 A N 0.989 123.613 122.820 -0.327 0.000 2.459 49 A HA 0.598 4.917 4.320 -0.000 0.000 0.296 49 A C -2.338 174.930 177.584 -0.527 0.000 1.039 49 A CA -1.179 50.542 52.037 -0.526 0.000 0.698 49 A CB 1.997 20.414 19.000 -0.972 0.000 1.261 49 A HN -0.190 nan 8.150 nan 0.000 0.405 50 P HA -0.168 nan 4.420 nan 0.000 0.216 50 P C 1.383 178.642 177.300 -0.068 0.000 1.153 50 P CA 1.825 64.840 63.100 -0.141 0.000 0.858 50 P CB -0.046 31.642 31.700 -0.022 0.000 0.789 51 W N -1.436 119.875 121.300 0.018 0.000 2.699 51 W HA 0.090 4.749 4.660 -0.000 0.000 0.249 51 W C 1.149 177.683 176.519 0.025 0.000 1.280 51 W CA -0.055 57.299 57.345 0.015 0.000 1.345 51 W CB -1.163 28.291 29.460 -0.009 0.000 1.128 51 W HN -0.058 nan 8.180 nan 0.000 0.642 52 I N 1.556 122.030 120.570 -0.161 0.000 3.427 52 I HA -0.017 4.153 4.170 -0.000 0.000 0.288 52 I C 2.188 178.432 176.117 0.211 0.000 1.249 52 I CA 0.909 62.187 61.300 -0.038 0.000 1.421 52 I CB -0.264 37.614 38.000 -0.202 0.000 1.086 52 I HN -0.154 nan 8.210 nan 0.000 0.448 53 E N 0.324 120.620 120.200 0.160 0.000 2.160 53 E HA -0.294 4.056 4.350 -0.000 0.000 0.195 53 E C 1.930 178.665 176.600 0.225 0.000 0.991 53 E CA 1.392 57.905 56.400 0.189 0.000 0.810 53 E CB -0.118 29.605 29.700 0.039 0.000 0.742 53 E HN 0.705 nan 8.360 nan 0.000 0.466 54 Q N 0.897 120.808 119.800 0.186 0.000 2.364 54 Q HA -0.055 4.285 4.340 -0.000 0.000 0.207 54 Q C 0.165 176.282 176.000 0.194 0.000 0.970 54 Q CA 0.539 56.442 55.803 0.167 0.000 0.888 54 Q CB -0.025 28.797 28.738 0.141 0.000 0.951 54 Q HN 0.022 nan 8.270 nan 0.000 0.469 55 E N 1.990 122.306 120.200 0.193 0.000 2.452 55 E HA 0.070 4.419 4.350 -0.000 0.000 0.261 55 E C 0.406 177.190 176.600 0.307 0.000 0.987 55 E CA 0.764 57.214 56.400 0.083 0.000 0.926 55 E CB 0.430 29.820 29.700 -0.517 0.000 0.934 55 E HN 0.392 nan 8.360 nan 0.000 0.452 56 G N 3.267 112.216 108.800 0.249 0.000 2.683 56 G HA2 0.099 4.059 3.960 -0.000 0.000 0.260 56 G HA3 0.099 4.059 3.960 -0.000 0.000 0.260 56 G C -1.527 173.634 174.900 0.435 0.000 1.238 56 G CA -0.847 44.431 45.100 0.298 0.000 0.934 56 G HN 0.317 nan 8.290 nan 0.000 0.534 57 P HA -0.094 nan 4.420 nan 0.000 0.215 57 P C 1.611 179.107 177.300 0.327 0.000 1.153 57 P CA 1.604 64.919 63.100 0.359 0.000 0.853 57 P CB 0.157 31.985 31.700 0.213 0.000 0.788 58 E N -0.925 119.420 120.200 0.241 0.000 2.118 58 E HA -0.273 4.077 4.350 -0.000 0.000 0.195 58 E C 2.027 178.726 176.600 0.165 0.000 0.992 58 E CA 1.147 57.656 56.400 0.183 0.000 0.804 58 E CB -1.201 28.595 29.700 0.161 0.000 0.741 58 E HN 0.245 nan 8.360 nan 0.000 0.458 59 Y N -0.467 119.847 120.300 0.025 0.000 2.181 59 Y HA -0.163 4.387 4.550 -0.000 0.000 0.288 59 Y C 1.466 177.203 175.900 -0.272 0.000 1.146 59 Y CA 2.010 60.006 58.100 -0.173 0.000 1.164 59 Y CB -0.404 37.863 38.460 -0.322 0.000 0.982 59 Y HN 0.127 nan 8.280 nan 0.000 0.515 60 W N 0.843 122.301 121.300 0.262 0.000 2.388 60 W HA -0.114 4.546 4.660 -0.000 0.000 0.294 60 W C 2.119 178.673 176.519 0.058 0.000 1.212 60 W CA 1.152 58.594 57.345 0.162 0.000 1.271 60 W CB -0.365 29.217 29.460 0.203 0.000 1.126 60 W HN 0.038 nan 8.180 nan 0.000 0.535 61 D N -0.229 120.310 120.400 0.233 0.000 2.097 61 D HA -0.150 4.490 4.640 -0.000 0.000 0.197 61 D C 2.037 178.356 176.300 0.033 0.000 0.984 61 D CA 1.238 55.322 54.000 0.139 0.000 0.826 61 D CB -0.611 40.264 40.800 0.124 0.000 0.973 61 D HN 0.122 nan 8.370 nan 0.000 0.460 62 R N 0.793 121.271 120.500 -0.038 0.000 2.083 62 R HA -0.097 4.242 4.340 -0.000 0.000 0.237 62 R C 1.730 177.914 176.300 -0.194 0.000 1.137 62 R CA 1.282 57.315 56.100 -0.112 0.000 0.951 62 R CB -0.015 30.210 30.300 -0.125 0.000 0.851 62 R HN 0.109 nan 8.270 nan 0.000 0.434 63 N N -0.479 118.059 118.700 -0.269 0.000 2.331 63 N HA -0.090 4.649 4.740 -0.000 0.000 0.180 63 N C 1.431 176.954 175.510 0.021 0.000 1.019 63 N CA 1.536 54.444 53.050 -0.237 0.000 0.881 63 N CB -0.057 38.250 38.487 -0.300 0.000 0.972 63 N HN 0.280 nan 8.380 nan 0.000 0.435 64 T N 1.506 116.130 114.554 0.117 0.000 2.821 64 T HA -0.074 4.276 4.350 -0.000 0.000 0.267 64 T C 1.812 176.542 174.700 0.050 0.000 1.046 64 T CA 0.981 63.219 62.100 0.229 0.000 1.139 64 T CB 0.039 69.071 68.868 0.274 0.000 0.871 64 T HN 0.133 nan 8.240 nan 0.000 0.454 65 Q N 0.782 120.561 119.800 -0.035 0.000 2.046 65 Q HA 0.100 4.440 4.340 -0.000 0.000 0.200 65 Q C 2.367 178.230 176.000 -0.229 0.000 0.975 65 Q CA 1.105 56.850 55.803 -0.097 0.000 0.836 65 Q CB -0.765 27.923 28.738 -0.083 0.000 0.896 65 Q HN 0.530 nan 8.270 nan 0.000 0.428 66 I N -0.185 120.174 120.570 -0.351 0.000 2.151 66 I HA -0.282 3.887 4.170 -0.000 0.000 0.243 66 I C 1.702 177.406 176.117 -0.687 0.000 1.080 66 I CA 1.299 62.264 61.300 -0.559 0.000 1.339 66 I CB -0.311 37.227 38.000 -0.769 0.000 1.039 66 I HN 0.083 nan 8.210 nan 0.000 0.409 67 F N 0.826 120.528 119.950 -0.412 0.000 2.407 67 F HA -0.063 4.463 4.527 -0.000 0.000 0.299 67 F C 2.384 177.643 175.800 -0.902 0.000 1.097 67 F CA 0.931 58.511 58.000 -0.701 0.000 1.422 67 F CB -0.544 37.861 39.000 -0.992 0.000 1.067 67 F HN -0.097 nan 8.300 nan 0.000 0.539 68 K N -0.374 119.749 120.400 -0.462 0.000 2.062 68 K HA -0.067 4.253 4.320 -0.000 0.000 0.205 68 K C 1.962 178.423 176.600 -0.231 0.000 1.051 68 K CA 1.683 57.840 56.287 -0.217 0.000 0.941 68 K CB -0.497 31.992 32.500 -0.018 0.000 0.719 68 K HN 0.153 nan 8.250 nan 0.000 0.440 69 T N 1.515 115.918 114.554 -0.252 0.000 2.857 69 T HA -0.054 4.296 4.350 -0.000 0.000 0.266 69 T C 1.489 176.017 174.700 -0.286 0.000 1.048 69 T CA 1.025 62.990 62.100 -0.225 0.000 1.139 69 T CB -0.161 68.585 68.868 -0.203 0.000 0.874 69 T HN 0.151 nan 8.240 nan 0.000 0.455 70 N N 0.864 119.328 118.700 -0.393 0.000 2.309 70 N HA -0.042 4.698 4.740 -0.000 0.000 0.182 70 N C 1.981 177.065 175.510 -0.710 0.000 1.018 70 N CA 0.993 53.784 53.050 -0.432 0.000 0.876 70 N CB -0.593 37.700 38.487 -0.322 0.000 0.972 70 N HN 0.343 nan 8.380 nan 0.000 0.434 71 T N 1.234 115.275 114.554 -0.855 0.000 2.708 71 T HA -0.086 4.264 4.350 -0.000 0.000 0.266 71 T C 1.757 176.274 174.700 -0.305 0.000 1.037 71 T CA 0.980 62.623 62.100 -0.763 0.000 1.146 71 T CB -0.063 68.618 68.868 -0.312 0.000 0.865 71 T HN 0.198 nan 8.240 nan 0.000 0.435 72 Q N 0.737 120.412 119.800 -0.207 0.000 2.079 72 Q HA -0.045 4.295 4.340 -0.000 0.000 0.200 72 Q C 2.636 178.579 176.000 -0.096 0.000 0.974 72 Q CA 1.367 57.104 55.803 -0.110 0.000 0.840 72 Q CB -1.087 27.599 28.738 -0.087 0.000 0.898 72 Q HN 0.484 nan 8.270 nan 0.000 0.430 73 T N 1.685 116.166 114.554 -0.123 0.000 2.720 73 T HA -0.141 4.209 4.350 -0.000 0.000 0.268 73 T C 1.223 175.909 174.700 -0.024 0.000 1.037 73 T CA 1.633 63.691 62.100 -0.069 0.000 1.144 73 T CB -0.230 68.595 68.868 -0.072 0.000 0.864 73 T HN 0.198 nan 8.240 nan 0.000 0.444 74 D N 0.437 120.821 120.400 -0.026 0.000 2.178 74 D HA 0.025 4.665 4.640 -0.000 0.000 0.202 74 D C 2.390 178.729 176.300 0.065 0.000 0.974 74 D CA 0.707 54.757 54.000 0.084 0.000 0.841 74 D CB -0.138 40.789 40.800 0.211 0.000 0.953 74 D HN 0.244 nan 8.370 nan 0.000 0.478 75 R N 0.253 120.767 120.500 0.023 0.000 2.092 75 R HA -0.060 4.279 4.340 -0.000 0.000 0.231 75 R C 2.047 178.345 176.300 -0.004 0.000 1.119 75 R CA 1.007 57.124 56.100 0.028 0.000 0.970 75 R CB -0.004 30.305 30.300 0.016 0.000 0.864 75 R HN 0.231 nan 8.270 nan 0.000 0.440 76 E N -0.409 119.776 120.200 -0.025 0.000 2.107 76 E HA -0.091 4.258 4.350 -0.000 0.000 0.191 76 E C 1.937 178.489 176.600 -0.081 0.000 0.982 76 E CA 1.169 57.540 56.400 -0.049 0.000 0.809 76 E CB 0.172 29.845 29.700 -0.044 0.000 0.756 76 E HN 0.161 nan 8.360 nan 0.000 0.459 77 S N 0.696 116.359 115.700 -0.063 0.000 2.356 77 S HA -0.111 4.359 4.470 -0.000 0.000 0.223 77 S C 1.948 176.444 174.600 -0.175 0.000 1.032 77 S CA 0.742 58.874 58.200 -0.113 0.000 1.005 77 S CB -0.168 63.001 63.200 -0.052 0.000 0.867 77 S HN 0.186 nan 8.310 nan 0.000 0.449 78 L N 0.865 122.042 121.223 -0.077 0.000 2.042 78 L HA -0.122 4.218 4.340 -0.000 0.000 0.210 78 L C 2.800 179.602 176.870 -0.114 0.000 1.076 78 L CA 1.222 56.034 54.840 -0.047 0.000 0.749 78 L CB -0.359 41.747 42.059 0.079 0.000 0.893 78 L HN 0.232 nan 8.230 nan 0.000 0.432 79 R N 0.121 120.554 120.500 -0.112 0.000 2.080 79 R HA -0.175 4.165 4.340 -0.000 0.000 0.236 79 R C 2.089 178.233 176.300 -0.260 0.000 1.137 79 R CA 2.088 58.109 56.100 -0.132 0.000 0.943 79 R CB -0.364 29.875 30.300 -0.102 0.000 0.846 79 R HN 0.515 nan 8.270 nan 0.000 0.431 80 N N 0.044 118.525 118.700 -0.365 0.000 2.104 80 N HA -0.183 4.557 4.740 -0.000 0.000 0.190 80 N C 1.579 176.436 175.510 -1.088 0.000 1.024 80 N CA 0.715 53.346 53.050 -0.698 0.000 0.853 80 N CB -0.045 38.047 38.487 -0.658 0.000 1.008 80 N HN 0.031 nan 8.380 nan 0.000 0.424 81 L N 1.614 122.387 121.223 -0.751 0.000 2.083 81 L HA -0.102 4.238 4.340 -0.000 0.000 0.209 81 L C 2.312 178.994 176.870 -0.313 0.000 1.083 81 L CA 1.341 55.804 54.840 -0.629 0.000 0.752 81 L CB -0.969 40.564 42.059 -0.878 0.000 0.899 81 L HN 0.132 nan 8.230 nan 0.000 0.433 82 R N -0.797 119.551 120.500 -0.254 0.000 2.073 82 R HA -0.148 4.192 4.340 -0.000 0.000 0.234 82 R C 2.202 178.454 176.300 -0.081 0.000 1.134 82 R CA 1.444 57.475 56.100 -0.115 0.000 0.952 82 R CB -0.576 29.664 30.300 -0.099 0.000 0.850 82 R HN 0.458 nan 8.270 nan 0.000 0.433 83 G N -0.303 108.382 108.800 -0.191 0.000 2.418 83 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.217 83 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.217 83 G C 0.940 175.812 174.900 -0.048 0.000 1.158 83 G CA 0.680 45.698 45.100 -0.137 0.000 0.771 83 G HN 0.322 nan 8.290 nan 0.000 0.545 84 Y N -0.511 119.676 120.300 -0.189 0.000 2.403 84 Y HA 0.003 4.552 4.550 -0.000 0.000 0.291 84 Y C 1.761 177.381 175.900 -0.467 0.000 1.143 84 Y CA -0.050 57.837 58.100 -0.354 0.000 1.257 84 Y CB -0.582 37.576 38.460 -0.504 0.000 0.984 84 Y HN 0.337 nan 8.280 nan 0.000 0.550 85 Y N -0.469 119.891 120.300 0.099 0.000 2.507 85 Y HA 0.196 4.745 4.550 -0.000 0.000 0.254 85 Y C 0.373 176.304 175.900 0.051 0.000 1.171 85 Y CA -0.775 57.375 58.100 0.084 0.000 1.238 85 Y CB -0.266 38.264 38.460 0.117 0.000 1.148 85 Y HN 0.066 nan 8.280 nan 0.000 0.525 86 N N 1.098 119.870 118.700 0.120 0.000 2.740 86 N HA -0.233 4.507 4.740 -0.000 0.000 0.248 86 N C -0.567 174.999 175.510 0.093 0.000 1.062 86 N CA 0.705 53.803 53.050 0.080 0.000 0.704 86 N CB -1.302 37.228 38.487 0.072 0.000 0.968 86 N HN 0.539 nan 8.380 nan 0.000 0.547 87 Q N 0.212 120.070 119.800 0.096 0.000 2.259 87 Q HA 0.375 4.715 4.340 -0.000 0.000 0.246 87 Q C 0.557 176.602 176.000 0.074 0.000 0.920 87 Q CA -0.313 55.544 55.803 0.089 0.000 0.895 87 Q CB 1.196 29.961 28.738 0.044 0.000 1.220 87 Q HN 0.305 nan 8.270 nan 0.000 0.439 88 S N 0.643 116.402 115.700 0.098 0.000 2.579 88 S HA -0.038 4.432 4.470 -0.000 0.000 0.275 88 S C 0.686 175.344 174.600 0.096 0.000 1.345 88 S CA -0.188 58.061 58.200 0.082 0.000 1.031 88 S CB 0.526 63.773 63.200 0.079 0.000 0.892 88 S HN 0.707 nan 8.310 nan 0.000 0.529 89 E N 2.288 122.529 120.200 0.067 0.000 2.476 89 E HA 0.229 4.578 4.350 -0.000 0.000 0.191 89 E C 1.321 177.963 176.600 0.070 0.000 1.064 89 E CA 0.457 56.897 56.400 0.067 0.000 0.866 89 E CB -0.115 29.609 29.700 0.039 0.000 0.952 89 E HN 0.614 nan 8.360 nan 0.000 0.492 90 A N 1.628 124.489 122.820 0.068 0.000 2.030 90 A HA 0.246 4.566 4.320 -0.000 0.000 0.215 90 A C 1.518 179.127 177.584 0.041 0.000 1.164 90 A CA 0.527 52.592 52.037 0.047 0.000 0.697 90 A CB -0.247 18.773 19.000 0.035 0.000 0.827 90 A HN 0.298 nan 8.150 nan 0.000 0.457 91 G N -0.447 108.396 108.800 0.073 0.000 2.539 91 G HA2 0.409 4.369 3.960 -0.000 0.000 0.258 91 G HA3 0.409 4.369 3.960 -0.000 0.000 0.258 91 G C -0.056 174.794 174.900 -0.084 0.000 1.202 91 G CA 0.425 45.516 45.100 -0.016 0.000 0.851 91 G HN 0.290 nan 8.290 nan 0.000 0.556 92 S N -0.078 115.459 115.700 -0.272 0.000 2.525 92 S HA 0.589 5.059 4.470 -0.000 0.000 0.290 92 S C -0.497 173.754 174.600 -0.581 0.000 1.152 92 S CA -0.779 57.283 58.200 -0.230 0.000 1.072 92 S CB 0.393 63.511 63.200 -0.137 0.000 1.027 92 S HN 0.607 nan 8.310 nan 0.000 0.500 93 H N 1.368 120.431 119.070 -0.012 0.000 2.946 93 H HA 0.461 5.017 4.556 -0.000 0.000 0.365 93 H C -0.910 174.401 175.328 -0.027 0.000 1.197 93 H CA -0.697 55.306 56.048 -0.074 0.000 1.131 93 H CB 1.864 31.599 29.762 -0.045 0.000 1.849 93 H HN 0.535 nan 8.280 nan 0.000 0.555 94 T N 2.285 116.853 114.554 0.024 0.000 2.841 94 T HA 0.278 4.627 4.350 -0.000 0.000 0.285 94 T C -0.629 174.174 174.700 0.172 0.000 0.991 94 T CA -0.641 61.504 62.100 0.075 0.000 0.966 94 T CB 1.359 70.235 68.868 0.013 0.000 0.962 94 T HN 0.167 nan 8.240 nan 0.000 0.438 95 L N 3.789 125.162 121.223 0.251 0.000 2.305 95 L HA 0.548 4.888 4.340 -0.000 0.000 0.284 95 L C -0.581 176.450 176.870 0.267 0.000 1.013 95 L CA -0.113 54.913 54.840 0.311 0.000 0.819 95 L CB 1.264 43.503 42.059 0.300 0.000 1.227 95 L HN 0.630 nan 8.230 nan 0.000 0.417 96 Q N 2.775 122.730 119.800 0.259 0.000 2.345 96 Q HA 0.846 5.186 4.340 -0.000 0.000 0.268 96 Q C -1.143 174.960 176.000 0.171 0.000 1.054 96 Q CA -0.830 55.091 55.803 0.197 0.000 0.835 96 Q CB 2.318 31.149 28.738 0.154 0.000 1.339 96 Q HN 0.770 nan 8.270 nan 0.000 0.447 97 S N 1.412 117.152 115.700 0.066 0.000 2.541 97 S HA 0.720 5.190 4.470 -0.000 0.000 0.271 97 S C -0.860 173.681 174.600 -0.099 0.000 1.133 97 S CA -0.933 57.171 58.200 -0.159 0.000 0.876 97 S CB 1.389 64.377 63.200 -0.354 0.000 1.105 97 S HN 0.524 nan 8.310 nan 0.000 0.470 98 M N 2.588 122.103 119.600 -0.143 0.000 2.267 98 M HA 0.517 4.997 4.480 -0.000 0.000 0.289 98 M C -1.878 174.389 176.300 -0.056 0.000 1.043 98 M CA -0.518 54.633 55.300 -0.247 0.000 0.928 98 M CB 2.000 34.464 32.600 -0.226 0.000 1.613 98 M HN 0.931 nan 8.290 nan 0.000 0.450 99 Y N 0.279 120.541 120.300 -0.063 0.000 2.534 99 Y HA 1.004 5.553 4.550 -0.000 0.000 0.345 99 Y C -0.396 175.623 175.900 0.199 0.000 1.031 99 Y CA -0.935 57.225 58.100 0.100 0.000 1.022 99 Y CB 1.742 40.263 38.460 0.102 0.000 1.292 99 Y HN 0.859 nan 8.280 nan 0.000 0.459 100 G N -0.222 108.871 108.800 0.488 0.000 2.327 100 G HA2 0.465 4.425 3.960 -0.000 0.000 0.291 100 G HA3 0.465 4.425 3.960 -0.000 0.000 0.291 100 G C -1.588 173.541 174.900 0.382 0.000 1.290 100 G CA -0.427 44.935 45.100 0.436 0.000 0.857 100 G HN 1.590 nan 8.290 nan 0.000 0.520 101 c N -1.027 117.755 118.600 0.303 0.000 2.994 101 c HA 0.915 5.484 4.570 -0.000 0.000 0.304 101 c C -1.431 172.789 174.090 0.217 0.000 1.273 101 c CA -1.231 55.245 56.329 0.245 0.000 1.537 101 c CB 1.822 44.418 42.510 0.143 0.000 2.001 101 c HN 0.728 nan 8.230 nan 0.000 0.471 102 D N 1.307 121.819 120.400 0.187 0.000 2.375 102 D HA 0.615 5.255 4.640 -0.000 0.000 0.247 102 D C -0.274 176.085 176.300 0.099 0.000 1.061 102 D CA -0.034 54.055 54.000 0.148 0.000 0.834 102 D CB 2.112 43.004 40.800 0.153 0.000 1.247 102 D HN 0.922 nan 8.370 nan 0.000 0.489 103 V N -1.058 118.913 119.914 0.095 0.000 2.769 103 V HA 0.938 5.058 4.120 -0.000 0.000 0.312 103 V C 0.606 176.730 176.094 0.049 0.000 1.061 103 V CA -0.777 61.563 62.300 0.066 0.000 0.931 103 V CB 1.582 33.446 31.823 0.068 0.000 1.010 103 V HN 0.485 nan 8.190 nan 0.000 0.433 104 G N 2.166 110.982 108.800 0.026 0.000 2.588 104 G HA2 0.483 4.442 3.960 -0.000 0.000 0.278 104 G HA3 0.483 4.442 3.960 -0.000 0.000 0.278 104 G C -1.720 173.189 174.900 0.016 0.000 1.307 104 G CA -0.979 44.125 45.100 0.007 0.000 1.016 104 G HN 0.654 nan 8.290 nan 0.000 0.503 105 P HA -0.063 nan 4.420 nan 0.000 0.218 105 P C 1.044 178.360 177.300 0.026 0.000 1.148 105 P CA 1.472 64.581 63.100 0.014 0.000 0.822 105 P CB 0.149 31.845 31.700 -0.005 0.000 0.784 106 D N -2.061 118.346 120.400 0.012 0.000 2.328 106 D HA 0.090 4.730 4.640 -0.000 0.000 0.226 106 D C 1.315 177.617 176.300 0.004 0.000 1.066 106 D CA 0.506 54.509 54.000 0.005 0.000 0.861 106 D CB -1.083 39.715 40.800 -0.003 0.000 0.912 106 D HN 0.182 nan 8.370 nan 0.000 0.521 107 G N 0.656 109.467 108.800 0.018 0.000 2.153 107 G HA2 -0.333 3.627 3.960 -0.000 0.000 0.252 107 G HA3 -0.333 3.627 3.960 -0.000 0.000 0.252 107 G C 0.111 175.011 174.900 0.000 0.000 0.994 107 G CA -0.126 44.983 45.100 0.013 0.000 0.698 107 G HN 0.437 nan 8.290 nan 0.000 0.521 108 R N -0.690 119.811 120.500 0.001 0.000 2.404 108 R HA 0.511 4.851 4.340 -0.000 0.000 0.291 108 R C 0.489 176.790 176.300 0.001 0.000 1.025 108 R CA -0.986 55.110 56.100 -0.007 0.000 0.991 108 R CB 1.211 31.505 30.300 -0.010 0.000 1.053 108 R HN 0.238 nan 8.270 nan 0.000 0.479 109 L N 3.617 124.837 121.223 -0.005 0.000 2.584 109 L HA -0.075 4.265 4.340 -0.000 0.000 0.272 109 L C 0.536 177.408 176.870 0.003 0.000 1.195 109 L CA 0.847 55.688 54.840 0.002 0.000 0.920 109 L CB 0.230 42.282 42.059 -0.011 0.000 1.173 109 L HN 0.691 nan 8.230 nan 0.000 0.489 110 L N 4.829 126.062 121.223 0.016 0.000 2.286 110 L HA 0.255 4.595 4.340 -0.000 0.000 0.203 110 L C 0.665 177.536 176.870 0.001 0.000 1.068 110 L CA 0.264 55.111 54.840 0.012 0.000 0.811 110 L CB -0.101 41.974 42.059 0.026 0.000 0.989 110 L HN 0.826 nan 8.230 nan 0.000 0.467 111 R N -1.089 119.415 120.500 0.008 0.000 2.824 111 R HA 0.472 4.812 4.340 -0.000 0.000 0.267 111 R C -1.108 175.162 176.300 -0.050 0.000 1.035 111 R CA -0.463 55.608 56.100 -0.050 0.000 0.887 111 R CB 0.392 30.631 30.300 -0.101 0.000 1.262 111 R HN -0.102 nan 8.270 nan 0.000 0.487 112 G N 1.161 109.887 108.800 -0.125 0.000 2.441 112 G HA2 0.645 4.605 3.960 -0.000 0.000 0.334 112 G HA3 0.645 4.605 3.960 -0.000 0.000 0.334 112 G C -1.152 173.614 174.900 -0.224 0.000 1.161 112 G CA -0.535 44.538 45.100 -0.045 0.000 0.935 112 G HN 0.568 nan 8.290 nan 0.000 0.488 113 H N 0.008 119.153 119.070 0.125 0.000 2.894 113 H HA 0.403 4.958 4.556 -0.000 0.000 0.367 113 H C -1.226 174.217 175.328 0.192 0.000 1.144 113 H CA -0.692 55.435 56.048 0.133 0.000 1.180 113 H CB 2.686 32.514 29.762 0.111 0.000 1.758 113 H HN 0.526 nan 8.280 nan 0.000 0.541 114 N N 2.376 121.263 118.700 0.313 0.000 2.932 114 N HA 0.036 4.776 4.740 -0.000 0.000 0.242 114 N C -1.529 174.211 175.510 0.383 0.000 1.351 114 N CA -0.365 52.881 53.050 0.327 0.000 0.785 114 N CB 1.113 39.787 38.487 0.312 0.000 1.501 114 N HN 0.709 nan 8.380 nan 0.000 0.584 115 Q N 1.130 121.083 119.800 0.256 0.000 2.484 115 Q HA 0.584 4.924 4.340 -0.000 0.000 0.285 115 Q C -1.403 174.661 176.000 0.108 0.000 1.097 115 Q CA -0.776 55.224 55.803 0.328 0.000 0.802 115 Q CB 2.108 31.023 28.738 0.294 0.000 1.444 115 Q HN 0.315 nan 8.270 nan 0.000 0.429 116 Y N -0.754 119.760 120.300 0.357 0.000 2.553 116 Y HA 0.787 5.337 4.550 -0.000 0.000 0.347 116 Y C -0.829 175.266 175.900 0.325 0.000 1.019 116 Y CA -0.770 57.531 58.100 0.335 0.000 1.032 116 Y CB 2.886 41.570 38.460 0.372 0.000 1.284 116 Y HN 0.898 nan 8.280 nan 0.000 0.466 117 A N 1.569 124.647 122.820 0.429 0.000 2.398 117 A HA 0.634 4.953 4.320 -0.000 0.000 0.301 117 A C -2.462 175.328 177.584 0.343 0.000 1.041 117 A CA -0.644 51.605 52.037 0.354 0.000 0.711 117 A CB 0.881 20.024 19.000 0.238 0.000 1.240 117 A HN 0.623 nan 8.150 nan 0.000 0.420 118 Y N 2.001 122.398 120.300 0.161 0.000 2.331 118 Y HA 0.415 4.964 4.550 -0.000 0.000 0.338 118 Y C 0.011 175.937 175.900 0.044 0.000 0.976 118 Y CA -0.751 57.381 58.100 0.053 0.000 1.137 118 Y CB 0.824 39.262 38.460 -0.037 0.000 1.172 118 Y HN 0.891 nan 8.280 nan 0.000 0.478 119 D N 4.499 124.701 120.400 -0.330 0.000 2.751 119 D HA -0.197 4.443 4.640 -0.000 0.000 0.233 119 D C 1.167 177.404 176.300 -0.105 0.000 1.149 119 D CA 1.836 55.661 54.000 -0.291 0.000 0.682 119 D CB -1.190 39.345 40.800 -0.441 0.000 1.068 119 D HN 1.210 nan 8.370 nan 0.000 0.429 120 G N -0.861 107.931 108.800 -0.013 0.000 2.176 120 G HA2 -0.349 3.611 3.960 -0.000 0.000 0.253 120 G HA3 -0.349 3.611 3.960 -0.000 0.000 0.253 120 G C 0.250 175.185 174.900 0.058 0.000 0.979 120 G CA 0.652 45.767 45.100 0.025 0.000 0.641 120 G HN 0.477 nan 8.290 nan 0.000 0.530 121 K N 1.022 121.473 120.400 0.086 0.000 2.221 121 K HA 0.403 4.723 4.320 -0.000 0.000 0.258 121 K C -0.577 176.143 176.600 0.201 0.000 0.944 121 K CA -0.953 55.406 56.287 0.119 0.000 0.823 121 K CB 1.375 33.937 32.500 0.103 0.000 1.113 121 K HN 0.122 nan 8.250 nan 0.000 0.431 122 D N 1.749 122.262 120.400 0.189 0.000 2.488 122 D HA -0.095 4.545 4.640 -0.000 0.000 0.238 122 D C -0.038 176.439 176.300 0.295 0.000 1.138 122 D CA 0.908 55.049 54.000 0.236 0.000 0.873 122 D CB 0.640 41.548 40.800 0.180 0.000 1.183 122 D HN 0.553 nan 8.370 nan 0.000 0.458 123 Y N 3.064 123.495 120.300 0.219 0.000 2.569 123 Y HA 0.359 4.908 4.550 -0.000 0.000 0.278 123 Y C 0.216 176.208 175.900 0.154 0.000 1.130 123 Y CA 0.155 58.376 58.100 0.201 0.000 1.280 123 Y CB 0.851 39.453 38.460 0.237 0.000 1.379 123 Y HN 0.396 nan 8.280 nan 0.000 0.508 124 I N 0.461 121.206 120.570 0.292 0.000 2.842 124 I HA 0.616 4.786 4.170 -0.000 0.000 0.297 124 I C -1.964 174.441 176.117 0.481 0.000 1.380 124 I CA -0.986 60.442 61.300 0.214 0.000 1.018 124 I CB 2.081 40.080 38.000 -0.002 0.000 1.311 124 I HN 0.120 nan 8.210 nan 0.000 0.439 125 A N 5.667 128.785 122.820 0.497 0.000 2.486 125 A HA 0.666 4.985 4.320 -0.000 0.000 0.300 125 A C -1.848 176.073 177.584 0.562 0.000 1.048 125 A CA -0.509 51.844 52.037 0.527 0.000 0.696 125 A CB 1.769 20.965 19.000 0.327 0.000 1.278 125 A HN 0.606 nan 8.150 nan 0.000 0.405 126 L N 2.108 123.579 121.223 0.414 0.000 2.319 126 L HA 0.335 4.675 4.340 -0.000 0.000 0.280 126 L C 0.075 176.909 176.870 -0.060 0.000 1.099 126 L CA -0.146 54.633 54.840 -0.102 0.000 0.828 126 L CB -0.031 41.870 42.059 -0.263 0.000 1.150 126 L HN 0.700 nan 8.230 nan 0.000 0.442 127 N N 3.072 121.695 118.700 -0.129 0.000 2.297 127 N HA -0.053 4.686 4.740 -0.000 0.000 0.232 127 N C 0.796 176.241 175.510 -0.108 0.000 1.311 127 N CA 0.057 53.063 53.050 -0.074 0.000 0.897 127 N CB 0.296 38.742 38.487 -0.069 0.000 1.137 127 N HN 0.732 nan 8.380 nan 0.000 0.449 128 E N 0.088 120.238 120.200 -0.084 0.000 2.265 128 E HA -0.213 4.137 4.350 -0.000 0.000 0.196 128 E C 0.220 176.759 176.600 -0.101 0.000 0.996 128 E CA 1.103 57.441 56.400 -0.104 0.000 0.832 128 E CB 0.050 29.701 29.700 -0.082 0.000 0.756 128 E HN 0.565 nan 8.360 nan 0.000 0.491 129 D N 0.194 120.536 120.400 -0.096 0.000 2.350 129 D HA -0.186 4.454 4.640 -0.000 0.000 0.216 129 D C 1.075 177.306 176.300 -0.115 0.000 0.968 129 D CA 0.466 54.411 54.000 -0.092 0.000 0.894 129 D CB -0.363 40.388 40.800 -0.081 0.000 0.909 129 D HN 0.352 nan 8.370 nan 0.000 0.520 130 L N -1.605 119.525 121.223 -0.155 0.000 4.040 130 L HA -0.304 4.035 4.340 -0.000 0.000 0.410 130 L C 1.181 177.924 176.870 -0.212 0.000 1.187 130 L CA 0.510 55.242 54.840 -0.180 0.000 0.956 130 L CB -1.388 40.603 42.059 -0.113 0.000 2.022 130 L HN 0.229 nan 8.230 nan 0.000 0.897 131 R N -1.228 119.128 120.500 -0.240 0.000 2.573 131 R HA 0.180 4.519 4.340 -0.000 0.000 0.224 131 R C 0.782 176.910 176.300 -0.287 0.000 0.904 131 R CA 0.829 56.802 56.100 -0.212 0.000 0.995 131 R CB 0.994 31.226 30.300 -0.113 0.000 1.430 131 R HN 0.460 nan 8.270 nan 0.000 0.631 132 S N -1.015 114.479 115.700 -0.344 0.000 2.709 132 S HA 0.612 5.082 4.470 -0.000 0.000 0.302 132 S C -1.190 173.148 174.600 -0.437 0.000 1.127 132 S CA -0.893 57.130 58.200 -0.294 0.000 0.905 132 S CB 1.424 64.578 63.200 -0.077 0.000 1.151 132 S HN 0.172 nan 8.310 nan 0.000 0.510 133 W N -0.303 121.044 121.300 0.080 0.000 2.799 133 W HA 0.646 5.305 4.660 -0.000 0.000 0.349 133 W C -0.721 175.832 176.519 0.056 0.000 1.100 133 W CA -0.623 56.782 57.345 0.099 0.000 1.174 133 W CB 1.923 31.464 29.460 0.135 0.000 1.427 133 W HN 0.567 nan 8.180 nan 0.000 0.547 134 T N 2.049 116.799 114.554 0.326 0.000 2.815 134 T HA 0.656 5.006 4.350 -0.000 0.000 0.289 134 T C -0.508 174.271 174.700 0.132 0.000 1.000 134 T CA -0.469 61.737 62.100 0.176 0.000 0.958 134 T CB 0.821 69.770 68.868 0.136 0.000 0.944 134 T HN 0.509 nan 8.240 nan 0.000 0.442 135 A N 1.991 124.829 122.820 0.031 0.000 2.312 135 A HA 0.817 5.137 4.320 -0.000 0.000 0.326 135 A C 1.265 178.797 177.584 -0.086 0.000 1.172 135 A CA -0.512 51.462 52.037 -0.104 0.000 0.821 135 A CB 0.716 19.600 19.000 -0.194 0.000 1.166 135 A HN 0.933 nan 8.150 nan 0.000 0.493 136 A N 1.635 124.381 122.820 -0.123 0.000 1.970 136 A HA 0.336 4.656 4.320 -0.000 0.000 0.216 136 A C 0.612 178.175 177.584 -0.036 0.000 1.170 136 A CA 1.775 53.788 52.037 -0.040 0.000 0.645 136 A CB -0.334 18.677 19.000 0.018 0.000 0.816 136 A HN 0.950 nan 8.150 nan 0.000 0.447 137 D N -4.720 115.624 120.400 -0.094 0.000 2.759 137 D HA 0.259 4.898 4.640 -0.000 0.000 0.321 137 D C 0.606 176.820 176.300 -0.144 0.000 1.267 137 D CA 0.276 54.241 54.000 -0.058 0.000 0.933 137 D CB -0.185 40.646 40.800 0.052 0.000 1.431 137 D HN -0.045 nan 8.370 nan 0.000 0.504 138 T N -3.080 111.398 114.554 -0.126 0.000 2.929 138 T HA 0.019 4.368 4.350 -0.000 0.000 0.271 138 T C 1.771 176.284 174.700 -0.311 0.000 1.085 138 T CA 1.189 63.177 62.100 -0.187 0.000 1.125 138 T CB -0.541 68.244 68.868 -0.140 0.000 0.874 138 T HN 0.556 nan 8.240 nan 0.000 0.494 139 A N 1.782 124.386 122.820 -0.361 0.000 1.897 139 A HA 0.488 4.808 4.320 -0.000 0.000 0.215 139 A C 2.791 180.029 177.584 -0.577 0.000 1.181 139 A CA 1.332 53.035 52.037 -0.558 0.000 0.620 139 A CB -1.286 17.260 19.000 -0.756 0.000 0.821 139 A HN 0.665 nan 8.150 nan 0.000 0.443 140 A N -0.608 121.858 122.820 -0.591 0.000 2.019 140 A HA -0.188 4.132 4.320 -0.000 0.000 0.219 140 A C 2.043 179.266 177.584 -0.602 0.000 1.164 140 A CA 1.562 53.051 52.037 -0.914 0.000 0.644 140 A CB -0.526 17.833 19.000 -1.069 0.000 0.805 140 A HN 0.657 nan 8.150 nan 0.000 0.449 141 Q N -0.642 118.892 119.800 -0.444 0.000 2.226 141 Q HA -0.122 4.218 4.340 -0.000 0.000 0.204 141 Q C 1.793 177.560 176.000 -0.389 0.000 0.975 141 Q CA 1.027 56.626 55.803 -0.340 0.000 0.866 141 Q CB -0.213 28.380 28.738 -0.241 0.000 0.915 141 Q HN 0.609 nan 8.270 nan 0.000 0.440 142 I N 0.258 120.517 120.570 -0.519 0.000 2.202 142 I HA -0.201 3.968 4.170 -0.000 0.000 0.242 142 I C 2.137 177.929 176.117 -0.542 0.000 1.091 142 I CA 1.461 62.428 61.300 -0.555 0.000 1.368 142 I CB -1.507 35.965 38.000 -0.880 0.000 1.058 142 I HN 0.166 nan 8.210 nan 0.000 0.410 143 T N 0.535 114.701 114.554 -0.646 0.000 2.720 143 T HA -0.268 4.082 4.350 -0.000 0.000 0.268 143 T C 1.874 176.035 174.700 -0.899 0.000 1.037 143 T CA 1.647 63.267 62.100 -0.799 0.000 1.144 143 T CB -0.267 68.103 68.868 -0.829 0.000 0.864 143 T HN 0.381 nan 8.240 nan 0.000 0.444 144 Q N 0.678 120.081 119.800 -0.661 0.000 2.096 144 Q HA -0.145 4.195 4.340 -0.000 0.000 0.204 144 Q C 2.484 178.323 176.000 -0.268 0.000 0.982 144 Q CA 1.367 56.879 55.803 -0.484 0.000 0.850 144 Q CB -0.021 28.554 28.738 -0.271 0.000 0.901 144 Q HN 0.469 nan 8.270 nan 0.000 0.422 145 R N 0.091 120.452 120.500 -0.231 0.000 2.081 145 R HA -0.123 4.217 4.340 -0.000 0.000 0.235 145 R C 2.378 178.628 176.300 -0.083 0.000 1.131 145 R CA 1.691 57.716 56.100 -0.125 0.000 0.960 145 R CB -0.107 30.113 30.300 -0.133 0.000 0.856 145 R HN 0.192 nan 8.270 nan 0.000 0.436 146 K N -0.541 119.774 120.400 -0.140 0.000 2.057 146 K HA -0.152 4.168 4.320 -0.000 0.000 0.207 146 K C 1.864 178.544 176.600 0.133 0.000 1.049 146 K CA 1.216 57.479 56.287 -0.040 0.000 0.931 146 K CB -0.071 32.373 32.500 -0.094 0.000 0.714 146 K HN 0.199 nan 8.250 nan 0.000 0.440 147 W N 1.833 123.012 121.300 -0.201 0.000 2.388 147 W HA -0.052 4.608 4.660 -0.000 0.000 0.294 147 W C 1.809 178.327 176.519 -0.001 0.000 1.212 147 W CA 0.559 57.791 57.345 -0.188 0.000 1.271 147 W CB -0.703 28.411 29.460 -0.577 0.000 1.126 147 W HN 0.194 nan 8.180 nan 0.000 0.535 148 E N -0.187 120.151 120.200 0.231 0.000 2.077 148 E HA -0.148 4.201 4.350 -0.000 0.000 0.193 148 E C 2.314 179.005 176.600 0.151 0.000 0.989 148 E CA 1.539 58.080 56.400 0.234 0.000 0.800 148 E CB -0.345 29.459 29.700 0.173 0.000 0.746 148 E HN 0.116 nan 8.360 nan 0.000 0.452 149 A N 0.993 123.876 122.820 0.105 0.000 1.929 149 A HA 0.019 4.339 4.320 -0.000 0.000 0.216 149 A C 2.214 179.841 177.584 0.072 0.000 1.176 149 A CA 1.401 53.480 52.037 0.070 0.000 0.628 149 A CB -0.252 18.773 19.000 0.042 0.000 0.816 149 A HN 0.263 nan 8.150 nan 0.000 0.444 150 A N -1.510 121.365 122.820 0.093 0.000 2.251 150 A HA 0.313 4.632 4.320 -0.000 0.000 0.209 150 A C 1.012 178.631 177.584 0.060 0.000 1.187 150 A CA 0.288 52.365 52.037 0.067 0.000 0.823 150 A CB -0.309 18.733 19.000 0.070 0.000 0.846 150 A HN 0.453 nan 8.150 nan 0.000 0.486 151 R N -1.465 119.092 120.500 0.096 0.000 3.267 151 R HA -0.150 4.189 4.340 -0.000 0.000 0.254 151 R C 0.561 176.907 176.300 0.076 0.000 0.993 151 R CA 0.437 56.594 56.100 0.096 0.000 0.670 151 R CB -2.351 27.982 30.300 0.055 0.000 1.125 151 R HN 0.325 nan 8.270 nan 0.000 0.434 152 V N -0.283 119.691 119.914 0.101 0.000 2.379 152 V HA -0.252 3.868 4.120 -0.000 0.000 0.245 152 V C 2.600 178.750 176.094 0.094 0.000 1.044 152 V CA 2.255 64.548 62.300 -0.013 0.000 1.036 152 V CB -0.349 31.265 31.823 -0.347 0.000 0.664 152 V HN 0.706 nan 8.190 nan 0.000 0.453 153 A N -0.146 122.844 122.820 0.285 0.000 1.948 153 A HA -0.301 4.018 4.320 -0.000 0.000 0.220 153 A C 2.110 179.678 177.584 -0.027 0.000 1.177 153 A CA 2.219 54.288 52.037 0.055 0.000 0.636 153 A CB -0.508 18.416 19.000 -0.127 0.000 0.815 153 A HN 0.583 nan 8.150 nan 0.000 0.449 154 E N -0.614 119.590 120.200 0.007 0.000 2.153 154 E HA -0.162 4.188 4.350 -0.000 0.000 0.194 154 E C 2.327 178.921 176.600 -0.010 0.000 0.988 154 E CA 1.241 57.636 56.400 -0.009 0.000 0.811 154 E CB -0.034 29.667 29.700 0.003 0.000 0.746 154 E HN 0.572 nan 8.360 nan 0.000 0.466 155 Q N 0.336 120.128 119.800 -0.013 0.000 2.096 155 Q HA -0.109 4.231 4.340 -0.000 0.000 0.197 155 Q C 1.590 177.587 176.000 -0.005 0.000 0.964 155 Q CA 1.016 56.806 55.803 -0.022 0.000 0.838 155 Q CB -0.144 28.558 28.738 -0.059 0.000 0.906 155 Q HN 0.312 nan 8.270 nan 0.000 0.444 156 D N 0.618 121.007 120.400 -0.018 0.000 2.117 156 D HA -0.151 4.489 4.640 -0.000 0.000 0.197 156 D C 1.923 178.262 176.300 0.066 0.000 0.987 156 D CA 0.883 54.893 54.000 0.016 0.000 0.829 156 D CB -0.166 40.633 40.800 -0.001 0.000 0.961 156 D HN 0.185 nan 8.370 nan 0.000 0.460 157 R N 0.781 121.283 120.500 0.003 0.000 2.083 157 R HA -0.145 4.195 4.340 -0.000 0.000 0.237 157 R C 2.086 178.393 176.300 0.011 0.000 1.137 157 R CA 1.666 57.761 56.100 -0.009 0.000 0.951 157 R CB -0.177 30.097 30.300 -0.044 0.000 0.851 157 R HN 0.102 nan 8.270 nan 0.000 0.434 158 A N -0.151 122.682 122.820 0.022 0.000 1.969 158 A HA -0.201 4.119 4.320 -0.000 0.000 0.218 158 A C 1.974 179.580 177.584 0.037 0.000 1.169 158 A CA 1.259 53.307 52.037 0.019 0.000 0.635 158 A CB -0.741 18.271 19.000 0.020 0.000 0.810 158 A HN 0.657 nan 8.150 nan 0.000 0.445 159 Y N 0.546 120.836 120.300 -0.016 0.000 2.184 159 Y HA -0.093 4.457 4.550 -0.000 0.000 0.290 159 Y C 1.879 177.807 175.900 0.047 0.000 1.129 159 Y CA 1.796 59.901 58.100 0.007 0.000 1.144 159 Y CB -0.338 38.100 38.460 -0.037 0.000 0.995 159 Y HN 0.189 nan 8.280 nan 0.000 0.513 160 L N 0.131 121.347 121.223 -0.011 0.000 2.083 160 L HA -0.190 4.150 4.340 -0.000 0.000 0.209 160 L C 2.221 179.037 176.870 -0.090 0.000 1.083 160 L CA 1.839 56.650 54.840 -0.048 0.000 0.752 160 L CB -0.492 41.621 42.059 0.090 0.000 0.899 160 L HN 0.294 nan 8.230 nan 0.000 0.433 161 E N -0.533 119.626 120.200 -0.068 0.000 2.250 161 E HA -0.012 4.338 4.350 -0.000 0.000 0.192 161 E C 1.873 178.425 176.600 -0.079 0.000 0.986 161 E CA 0.638 57.001 56.400 -0.061 0.000 0.849 161 E CB 0.130 29.805 29.700 -0.043 0.000 0.797 161 E HN 0.530 nan 8.360 nan 0.000 0.482 162 G N 0.584 109.326 108.800 -0.098 0.000 2.571 162 G HA2 -0.094 3.866 3.960 -0.000 0.000 0.225 162 G HA3 -0.094 3.866 3.960 -0.000 0.000 0.225 162 G C 1.431 176.254 174.900 -0.128 0.000 1.731 162 G CA 0.489 45.533 45.100 -0.094 0.000 0.858 162 G HN 0.042 nan 8.290 nan 0.000 0.611 163 T N 0.546 115.029 114.554 -0.117 0.000 2.653 163 T HA -0.286 4.064 4.350 -0.000 0.000 0.268 163 T C 2.294 176.944 174.700 -0.083 0.000 1.035 163 T CA 1.654 63.725 62.100 -0.049 0.000 1.154 163 T CB -0.751 68.170 68.868 0.088 0.000 0.862 163 T HN 0.367 nan 8.240 nan 0.000 0.441 164 c N 1.033 119.378 118.600 -0.425 0.000 2.432 164 c HA -0.041 4.529 4.570 -0.000 0.000 0.277 164 c C 2.802 176.871 174.090 -0.035 0.000 1.249 164 c CA 0.619 56.786 56.329 -0.269 0.000 1.725 164 c CB -1.254 40.998 42.510 -0.430 0.000 2.028 164 c HN 0.415 nan 8.230 nan 0.000 0.477 165 V N 0.808 120.671 119.914 -0.084 0.000 2.407 165 V HA -0.195 3.925 4.120 -0.000 0.000 0.248 165 V C 2.395 178.430 176.094 -0.097 0.000 1.055 165 V CA 2.417 64.684 62.300 -0.055 0.000 1.049 165 V CB -0.796 30.992 31.823 -0.059 0.000 0.662 165 V HN 0.613 nan 8.190 nan 0.000 0.455 166 E N -1.248 118.857 120.200 -0.158 0.000 2.106 166 E HA -0.229 4.121 4.350 -0.000 0.000 0.192 166 E C 2.041 178.394 176.600 -0.412 0.000 0.984 166 E CA 1.575 57.804 56.400 -0.285 0.000 0.806 166 E CB -0.198 29.291 29.700 -0.353 0.000 0.750 166 E HN 0.720 nan 8.360 nan 0.000 0.458 167 W N 0.545 121.698 121.300 -0.244 0.000 2.418 167 W HA -0.082 4.577 4.660 -0.000 0.000 0.292 167 W C 2.121 178.181 176.519 -0.766 0.000 1.213 167 W CA -0.070 56.961 57.345 -0.525 0.000 1.283 167 W CB -0.203 29.040 29.460 -0.362 0.000 1.119 167 W HN 0.122 nan 8.180 nan 0.000 0.542 168 L N 1.161 122.304 121.223 -0.134 0.000 2.017 168 L HA -0.138 4.202 4.340 -0.000 0.000 0.208 168 L C 2.285 179.079 176.870 -0.127 0.000 1.073 168 L CA 1.893 56.705 54.840 -0.047 0.000 0.745 168 L CB -0.976 41.127 42.059 0.073 0.000 0.894 168 L HN -0.066 nan 8.230 nan 0.000 0.432 169 R N -0.775 119.637 120.500 -0.145 0.000 2.105 169 R HA -0.193 4.147 4.340 -0.000 0.000 0.239 169 R C 2.442 178.636 176.300 -0.175 0.000 1.135 169 R CA 1.684 57.698 56.100 -0.144 0.000 0.967 169 R CB -0.402 29.815 30.300 -0.137 0.000 0.861 169 R HN 0.422 nan 8.270 nan 0.000 0.442 170 R N -0.041 120.311 120.500 -0.246 0.000 2.066 170 R HA -0.150 4.190 4.340 -0.000 0.000 0.232 170 R C 1.828 178.090 176.300 -0.064 0.000 1.131 170 R CA 1.376 57.358 56.100 -0.196 0.000 0.955 170 R CB -0.203 29.921 30.300 -0.294 0.000 0.851 170 R HN 0.149 nan 8.270 nan 0.000 0.432 171 Y N 1.089 121.355 120.300 -0.057 0.000 2.181 171 Y HA -0.173 4.377 4.550 -0.000 0.000 0.288 171 Y C 2.177 177.760 175.900 -0.529 0.000 1.146 171 Y CA 0.840 58.794 58.100 -0.244 0.000 1.164 171 Y CB -0.740 37.553 38.460 -0.279 0.000 0.982 171 Y HN 0.070 nan 8.280 nan 0.000 0.515 172 L N -0.371 120.699 121.223 -0.255 0.000 2.083 172 L HA -0.212 4.128 4.340 -0.000 0.000 0.209 172 L C 2.448 179.147 176.870 -0.285 0.000 1.083 172 L CA 1.750 56.375 54.840 -0.358 0.000 0.752 172 L CB -0.360 41.510 42.059 -0.315 0.000 0.899 172 L HN 0.140 nan 8.230 nan 0.000 0.433 173 E N 0.574 120.661 120.200 -0.187 0.000 2.107 173 E HA -0.167 4.182 4.350 -0.000 0.000 0.191 173 E C 1.740 178.270 176.600 -0.116 0.000 0.982 173 E CA 1.439 57.762 56.400 -0.128 0.000 0.809 173 E CB -0.092 29.555 29.700 -0.089 0.000 0.756 173 E HN 0.443 nan 8.360 nan 0.000 0.459 174 N N -0.988 117.648 118.700 -0.107 0.000 2.331 174 N HA -0.028 4.712 4.740 -0.000 0.000 0.180 174 N C 0.867 176.315 175.510 -0.104 0.000 1.019 174 N CA 0.771 53.801 53.050 -0.034 0.000 0.881 174 N CB 0.108 38.662 38.487 0.111 0.000 0.972 174 N HN 0.185 nan 8.380 nan 0.000 0.435 175 G N 1.065 109.620 108.800 -0.409 0.000 4.044 175 G HA2 0.033 3.993 3.960 -0.000 0.000 0.297 175 G HA3 0.033 3.993 3.960 -0.000 0.000 0.297 175 G C 0.925 175.597 174.900 -0.380 0.000 1.101 175 G CA -0.431 44.323 45.100 -0.576 0.000 0.884 175 G HN 0.227 nan 8.290 nan 0.000 0.538 176 K N -0.045 120.218 120.400 -0.229 0.000 2.152 176 K HA -0.123 4.197 4.320 -0.000 0.000 0.206 176 K C 0.997 177.543 176.600 -0.090 0.000 1.048 176 K CA 1.470 57.665 56.287 -0.153 0.000 0.933 176 K CB 0.001 32.442 32.500 -0.098 0.000 0.721 176 K HN 0.019 nan 8.250 nan 0.000 0.447 177 D N 0.890 121.251 120.400 -0.065 0.000 2.219 177 D HA -0.097 4.542 4.640 -0.000 0.000 0.205 177 D C 1.783 178.067 176.300 -0.027 0.000 0.970 177 D CA 1.888 55.873 54.000 -0.026 0.000 0.851 177 D CB 0.078 40.876 40.800 -0.004 0.000 0.943 177 D HN 0.627 nan 8.370 nan 0.000 0.488 178 T N -2.360 112.159 114.554 -0.059 0.000 3.098 178 T HA 0.156 4.506 4.350 -0.000 0.000 0.246 178 T C 2.209 176.854 174.700 -0.091 0.000 0.983 178 T CA -0.280 61.773 62.100 -0.079 0.000 1.094 178 T CB -0.438 68.398 68.868 -0.054 0.000 1.035 178 T HN 0.008 nan 8.240 nan 0.000 0.456 179 L N 1.121 122.263 121.223 -0.135 0.000 2.079 179 L HA 0.018 4.358 4.340 -0.000 0.000 0.210 179 L C 2.262 179.152 176.870 0.034 0.000 1.081 179 L CA 1.363 56.145 54.840 -0.097 0.000 0.752 179 L CB -0.585 41.258 42.059 -0.359 0.000 0.896 179 L HN 0.320 nan 8.230 nan 0.000 0.433 180 E N 0.348 120.544 120.200 -0.006 0.000 2.403 180 E HA 0.079 4.429 4.350 -0.000 0.000 0.188 180 E C 0.238 176.916 176.600 0.130 0.000 1.056 180 E CA 0.006 56.466 56.400 0.101 0.000 0.892 180 E CB 0.280 30.003 29.700 0.037 0.000 1.049 180 E HN 0.309 nan 8.360 nan 0.000 0.465 181 R N 1.040 121.624 120.500 0.140 0.000 2.393 181 R HA 0.493 4.833 4.340 -0.000 0.000 0.315 181 R C -1.110 175.347 176.300 0.262 0.000 0.952 181 R CA -0.322 55.866 56.100 0.147 0.000 0.842 181 R CB 1.257 31.606 30.300 0.082 0.000 1.163 181 R HN -0.046 nan 8.270 nan 0.000 0.450 182 A N 4.066 127.041 122.820 0.259 0.000 2.290 182 A HA 0.326 4.646 4.320 -0.000 0.000 0.310 182 A C -1.014 176.764 177.584 0.324 0.000 1.202 182 A CA -0.726 51.524 52.037 0.355 0.000 0.837 182 A CB 0.797 19.954 19.000 0.262 0.000 1.139 182 A HN 0.724 nan 8.150 nan 0.000 0.509 183 D N 4.655 125.291 120.400 0.394 0.000 2.329 183 D HA 0.364 5.004 4.640 -0.000 0.000 0.232 183 D C -2.423 174.014 176.300 0.229 0.000 1.088 183 D CA -1.050 53.114 54.000 0.274 0.000 0.835 183 D CB 1.567 42.517 40.800 0.249 0.000 1.078 183 D HN 0.332 nan 8.370 nan 0.000 0.495 184 P HA 0.140 nan 4.420 nan 0.000 0.272 184 P C -2.589 174.726 177.300 0.026 0.000 1.223 184 P CA -1.163 61.980 63.100 0.072 0.000 0.784 184 P CB 0.255 32.017 31.700 0.102 0.000 0.923 185 P HA 0.258 nan 4.420 nan 0.000 0.278 185 P C -0.714 176.646 177.300 0.099 0.000 1.238 185 P CA -0.286 62.858 63.100 0.073 0.000 0.794 185 P CB 0.627 32.251 31.700 -0.127 0.000 0.955 186 K N 1.275 121.771 120.400 0.161 0.000 2.227 186 K HA 0.462 4.781 4.320 -0.000 0.000 0.280 186 K C 0.418 177.136 176.600 0.198 0.000 1.041 186 K CA -0.103 56.268 56.287 0.140 0.000 0.905 186 K CB 0.415 32.989 32.500 0.122 0.000 1.068 186 K HN 0.472 nan 8.250 nan 0.000 0.470 187 T N 0.213 114.874 114.554 0.177 0.000 2.908 187 T HA 0.668 5.018 4.350 -0.000 0.000 0.290 187 T C -0.683 174.202 174.700 0.307 0.000 1.034 187 T CA -0.909 61.326 62.100 0.225 0.000 1.010 187 T CB 1.365 70.298 68.868 0.107 0.000 1.068 187 T HN 0.787 nan 8.240 nan 0.000 0.481 188 H N -1.282 117.894 119.070 0.177 0.000 2.987 188 H HA 0.567 5.123 4.556 -0.000 0.000 0.316 188 H C -2.321 173.185 175.328 0.296 0.000 1.380 188 H CA -0.886 55.271 56.048 0.181 0.000 1.160 188 H CB 0.878 30.715 29.762 0.124 0.000 1.865 188 H HN 0.597 nan 8.280 nan 0.000 0.521 189 V N 2.130 122.200 119.914 0.260 0.000 2.540 189 V HA 0.458 4.578 4.120 -0.000 0.000 0.302 189 V C 0.537 176.850 176.094 0.366 0.000 1.035 189 V CA -0.092 62.384 62.300 0.293 0.000 0.873 189 V CB 1.548 33.611 31.823 0.399 0.000 0.992 189 V HN 1.063 nan 8.190 nan 0.000 0.428 190 T N 0.216 114.952 114.554 0.304 0.000 2.937 190 T HA 0.609 4.958 4.350 -0.000 0.000 0.283 190 T C -0.701 174.016 174.700 0.028 0.000 1.012 190 T CA -0.631 61.598 62.100 0.215 0.000 0.997 190 T CB 1.917 70.900 68.868 0.193 0.000 1.136 190 T HN 0.787 nan 8.240 nan 0.000 0.551 191 H N 0.367 119.231 119.070 -0.342 0.000 3.096 191 H HA 0.254 4.810 4.556 -0.000 0.000 0.335 191 H C -1.512 173.524 175.328 -0.487 0.000 0.990 191 H CA -0.522 55.189 56.048 -0.561 0.000 1.393 191 H CB 1.065 30.081 29.762 -1.242 0.000 1.742 191 H HN 0.831 nan 8.280 nan 0.000 0.501 192 H N 5.741 124.486 119.070 -0.543 0.000 2.762 192 H HA 0.235 4.790 4.556 -0.000 0.000 0.310 192 H C -2.612 172.443 175.328 -0.455 0.000 1.004 192 H CA -1.771 54.062 56.048 -0.357 0.000 1.267 192 H CB 1.882 31.506 29.762 -0.231 0.000 1.437 192 H HN 0.381 nan 8.280 nan 0.000 0.498 193 P HA 0.036 nan 4.420 nan 0.000 0.266 193 P C 0.599 177.815 177.300 -0.139 0.000 1.195 193 P CA 0.292 63.264 63.100 -0.213 0.000 0.768 193 P CB 1.294 32.945 31.700 -0.082 0.000 0.838 194 I N 0.068 120.551 120.570 -0.145 0.000 3.445 194 I HA 0.036 4.205 4.170 -0.000 0.000 0.288 194 I C 0.991 177.062 176.117 -0.077 0.000 1.198 194 I CA 0.698 61.935 61.300 -0.105 0.000 1.417 194 I CB 0.311 38.244 38.000 -0.111 0.000 1.205 194 I HN 0.439 nan 8.210 nan 0.000 0.448 195 S N -1.438 114.205 115.700 -0.095 0.000 2.757 195 S HA 0.245 4.715 4.470 -0.000 0.000 0.285 195 S C -0.380 174.079 174.600 -0.235 0.000 1.196 195 S CA -0.696 57.431 58.200 -0.120 0.000 0.856 195 S CB 1.113 64.300 63.200 -0.021 0.000 1.212 195 S HN -0.051 nan 8.310 nan 0.000 0.516 196 D N 0.407 120.526 120.400 -0.467 0.000 2.264 196 D HA 0.052 4.692 4.640 -0.000 0.000 0.208 196 D C 1.315 177.347 176.300 -0.447 0.000 0.966 196 D CA 1.547 55.266 54.000 -0.468 0.000 0.864 196 D CB -0.385 40.096 40.800 -0.531 0.000 0.933 196 D HN 0.728 nan 8.370 nan 0.000 0.499 197 H N -0.324 118.734 119.070 -0.020 0.000 2.486 197 H HA 0.304 4.860 4.556 -0.000 0.000 0.287 197 H C 0.365 175.669 175.328 -0.039 0.000 1.010 197 H CA 0.364 56.399 56.048 -0.022 0.000 1.324 197 H CB 0.530 30.280 29.762 -0.021 0.000 1.446 197 H HN 0.047 nan 8.280 nan 0.000 0.537 198 E N -0.018 120.180 120.200 -0.002 0.000 2.416 198 E HA 0.746 5.095 4.350 -0.000 0.000 0.273 198 E C -1.203 175.304 176.600 -0.155 0.000 0.935 198 E CA -1.170 55.190 56.400 -0.067 0.000 0.784 198 E CB 2.825 32.489 29.700 -0.060 0.000 1.301 198 E HN 0.225 nan 8.360 nan 0.000 0.454 199 A N 0.702 123.372 122.820 -0.250 0.000 2.587 199 A HA 0.676 4.996 4.320 -0.000 0.000 0.293 199 A C -0.980 176.325 177.584 -0.464 0.000 1.087 199 A CA -0.680 51.102 52.037 -0.425 0.000 0.692 199 A CB 1.929 20.518 19.000 -0.685 0.000 1.291 199 A HN 0.403 nan 8.150 nan 0.000 0.407 200 T N 1.779 116.048 114.554 -0.475 0.000 2.795 200 T HA 0.568 4.918 4.350 -0.000 0.000 0.282 200 T C -0.479 173.962 174.700 -0.432 0.000 0.980 200 T CA -0.030 61.829 62.100 -0.402 0.000 1.012 200 T CB 0.342 69.031 68.868 -0.299 0.000 0.936 200 T HN 0.411 nan 8.240 nan 0.000 0.457 201 L N 3.585 124.535 121.223 -0.455 0.000 2.305 201 L HA 0.570 4.910 4.340 -0.000 0.000 0.284 201 L C 0.243 177.049 176.870 -0.106 0.000 1.013 201 L CA -0.748 53.894 54.840 -0.331 0.000 0.819 201 L CB 1.480 43.176 42.059 -0.605 0.000 1.227 201 L HN 0.423 nan 8.230 nan 0.000 0.417 202 R N 2.969 123.521 120.500 0.088 0.000 2.387 202 R HA 0.436 4.776 4.340 -0.000 0.000 0.314 202 R C -1.171 175.229 176.300 0.166 0.000 0.958 202 R CA -0.417 55.703 56.100 0.034 0.000 0.846 202 R CB 1.595 31.700 30.300 -0.325 0.000 1.147 202 R HN 0.682 nan 8.270 nan 0.000 0.447 203 c N 6.657 125.386 118.600 0.214 0.000 2.285 203 c HA 0.549 5.119 4.570 -0.000 0.000 0.335 203 c C -0.906 173.130 174.090 -0.089 0.000 1.267 203 c CA -0.661 55.673 56.329 0.007 0.000 1.762 203 c CB -0.621 41.680 42.510 -0.348 0.000 2.365 203 c HN 0.888 nan 8.230 nan 0.000 0.527 204 W N 4.200 125.463 121.300 -0.062 0.000 2.512 204 W HA 0.621 5.281 4.660 -0.000 0.000 0.335 204 W C 0.000 176.570 176.519 0.085 0.000 1.088 204 W CA -0.417 56.944 57.345 0.026 0.000 1.236 204 W CB 1.368 30.752 29.460 -0.127 0.000 1.307 204 W HN 0.913 nan 8.180 nan 0.000 0.567 205 A N 4.018 127.101 122.820 0.439 0.000 2.385 205 A HA 0.852 5.172 4.320 -0.000 0.000 0.290 205 A C -1.509 176.437 177.584 0.604 0.000 1.094 205 A CA -0.560 51.681 52.037 0.340 0.000 0.729 205 A CB 0.514 19.546 19.000 0.054 0.000 1.194 205 A HN 0.670 nan 8.150 nan 0.000 0.442 206 L N 1.137 122.670 121.223 0.516 0.000 2.371 206 L HA 0.754 5.094 4.340 -0.000 0.000 0.262 206 L C 1.176 178.239 176.870 0.323 0.000 1.006 206 L CA -0.251 54.837 54.840 0.414 0.000 0.818 206 L CB 2.178 44.412 42.059 0.293 0.000 1.354 206 L HN 1.304 nan 8.230 nan 0.000 0.415 207 G N 1.365 110.251 108.800 0.143 0.000 2.179 207 G HA2 -0.303 3.657 3.960 -0.000 0.000 0.257 207 G HA3 -0.303 3.657 3.960 -0.000 0.000 0.257 207 G C -0.245 174.735 174.900 0.134 0.000 1.010 207 G CA 0.696 45.845 45.100 0.082 0.000 0.736 207 G HN 0.545 nan 8.290 nan 0.000 0.513 208 F N -1.359 118.650 119.950 0.098 0.000 2.399 208 F HA 0.856 5.383 4.527 -0.000 0.000 0.328 208 F C -0.233 175.748 175.800 0.302 0.000 1.084 208 F CA -2.737 55.287 58.000 0.039 0.000 1.053 208 F CB 1.154 39.968 39.000 -0.310 0.000 1.209 208 F HN 0.168 nan 8.300 nan 0.000 0.502 209 Y N 3.221 123.764 120.300 0.404 0.000 2.442 209 Y HA 0.490 5.040 4.550 -0.000 0.000 0.330 209 Y C -2.952 173.269 175.900 0.535 0.000 1.100 209 Y CA -2.493 55.879 58.100 0.454 0.000 1.034 209 Y CB 2.357 41.001 38.460 0.308 0.000 1.285 209 Y HN 0.553 nan 8.280 nan 0.000 0.440 210 P HA 0.203 nan 4.420 nan 0.000 0.279 210 P C -0.056 177.198 177.300 -0.076 0.000 1.282 210 P CA 0.430 63.140 63.100 -0.649 0.000 0.788 210 P CB 1.168 32.529 31.700 -0.565 0.000 1.139 211 A N -0.290 122.237 122.820 -0.488 0.000 1.940 211 A HA -0.167 4.153 4.320 -0.000 0.000 0.219 211 A C 1.167 178.742 177.584 -0.015 0.000 1.176 211 A CA 1.370 53.065 52.037 -0.570 0.000 0.631 211 A CB -1.374 16.887 19.000 -1.232 0.000 0.814 211 A HN 0.640 nan 8.150 nan 0.000 0.446 212 E N -0.147 119.997 120.200 -0.093 0.000 2.694 212 E HA 0.285 4.635 4.350 -0.000 0.000 0.250 212 E C -0.441 176.159 176.600 -0.001 0.000 0.963 212 E CA 0.565 56.926 56.400 -0.066 0.000 0.949 212 E CB -0.191 29.432 29.700 -0.127 0.000 0.911 212 E HN 0.439 nan 8.360 nan 0.000 0.500 213 I N 2.899 123.457 120.570 -0.020 0.000 3.066 213 I HA 0.377 4.547 4.170 -0.000 0.000 0.307 213 I C -1.344 174.727 176.117 -0.078 0.000 1.366 213 I CA -0.490 60.769 61.300 -0.068 0.000 0.972 213 I CB 2.350 40.200 38.000 -0.249 0.000 1.307 213 I HN 0.431 nan 8.210 nan 0.000 0.470 214 T N 5.726 120.228 114.554 -0.086 0.000 2.890 214 T HA 0.530 4.880 4.350 -0.000 0.000 0.295 214 T C -0.968 173.689 174.700 -0.072 0.000 0.993 214 T CA -0.342 61.719 62.100 -0.065 0.000 0.979 214 T CB 0.930 69.769 68.868 -0.048 0.000 0.967 214 T HN 0.251 nan 8.240 nan 0.000 0.441 215 L N 4.324 125.507 121.223 -0.067 0.000 2.325 215 L HA 0.704 5.044 4.340 -0.000 0.000 0.281 215 L C 0.321 177.160 176.870 -0.052 0.000 1.004 215 L CA -0.707 54.084 54.840 -0.083 0.000 0.823 215 L CB 1.716 43.723 42.059 -0.086 0.000 1.236 215 L HN 0.738 nan 8.230 nan 0.000 0.415 216 T N -2.011 112.508 114.554 -0.058 0.000 2.896 216 T HA 0.576 4.926 4.350 -0.000 0.000 0.297 216 T C -1.269 173.446 174.700 0.026 0.000 1.108 216 T CA -0.771 61.340 62.100 0.019 0.000 1.004 216 T CB 1.685 70.566 68.868 0.021 0.000 1.159 216 T HN 0.384 nan 8.240 nan 0.000 0.499 217 W N 0.652 122.028 121.300 0.127 0.000 2.632 217 W HA 0.604 5.264 4.660 -0.000 0.000 0.328 217 W C -0.148 176.462 176.519 0.152 0.000 1.044 217 W CA -0.626 56.830 57.345 0.186 0.000 1.225 217 W CB 2.151 31.724 29.460 0.188 0.000 1.396 217 W HN 0.633 nan 8.180 nan 0.000 0.499 218 Q N 2.328 122.422 119.800 0.489 0.000 2.356 218 Q HA 0.427 4.767 4.340 -0.000 0.000 0.270 218 Q C -0.585 175.499 176.000 0.140 0.000 1.058 218 Q CA -1.333 54.611 55.803 0.236 0.000 0.802 218 Q CB 2.606 31.428 28.738 0.140 0.000 1.303 218 Q HN 0.439 nan 8.270 nan 0.000 0.444 219 R N 1.419 121.866 120.500 -0.088 0.000 2.265 219 R HA 0.337 4.677 4.340 -0.000 0.000 0.328 219 R C -1.013 175.160 176.300 -0.212 0.000 0.969 219 R CA -0.376 55.453 56.100 -0.452 0.000 0.832 219 R CB 0.597 30.430 30.300 -0.779 0.000 1.139 219 R HN 0.476 nan 8.270 nan 0.000 0.457 220 D N 3.226 123.536 120.400 -0.150 0.000 2.746 220 D HA -0.163 4.477 4.640 -0.000 0.000 0.236 220 D C 0.853 177.142 176.300 -0.019 0.000 1.129 220 D CA 1.935 55.898 54.000 -0.062 0.000 0.691 220 D CB -1.280 39.476 40.800 -0.072 0.000 1.077 220 D HN 1.129 nan 8.370 nan 0.000 0.432 221 G N -0.809 108.000 108.800 0.015 0.000 2.184 221 G HA2 -0.364 3.596 3.960 -0.000 0.000 0.264 221 G HA3 -0.364 3.596 3.960 -0.000 0.000 0.264 221 G C 0.144 175.036 174.900 -0.013 0.000 0.975 221 G CA 0.683 45.794 45.100 0.019 0.000 0.642 221 G HN 0.463 nan 8.290 nan 0.000 0.536 222 E N 1.248 121.438 120.200 -0.017 0.000 2.175 222 E HA 0.452 4.802 4.350 -0.000 0.000 0.278 222 E C -0.073 176.527 176.600 -0.001 0.000 0.969 222 E CA -0.688 55.701 56.400 -0.018 0.000 0.796 222 E CB 0.599 30.285 29.700 -0.023 0.000 1.104 222 E HN 0.244 nan 8.360 nan 0.000 0.395 223 D N 2.756 123.153 120.400 -0.005 0.000 2.455 223 D HA -0.011 4.628 4.640 -0.000 0.000 0.241 223 D C -0.161 176.171 176.300 0.054 0.000 1.138 223 D CA 0.364 54.377 54.000 0.021 0.000 0.877 223 D CB 0.860 41.658 40.800 -0.004 0.000 1.187 223 D HN 0.323 nan 8.370 nan 0.000 0.451 224 Q N 1.889 121.754 119.800 0.109 0.000 2.341 224 Q HA 0.085 4.424 4.340 -0.000 0.000 0.325 224 Q C 1.141 177.204 176.000 0.104 0.000 0.920 224 Q CA -0.108 55.764 55.803 0.115 0.000 1.065 224 Q CB 0.460 29.306 28.738 0.179 0.000 1.218 224 Q HN 0.451 nan 8.270 nan 0.000 0.434 225 T N 0.422 115.019 114.554 0.073 0.000 2.665 225 T HA -0.201 4.149 4.350 -0.000 0.000 0.268 225 T C 1.653 176.382 174.700 0.049 0.000 1.035 225 T CA 1.293 63.428 62.100 0.058 0.000 1.151 225 T CB 0.167 69.055 68.868 0.034 0.000 0.862 225 T HN 0.327 nan 8.240 nan 0.000 0.438 226 Q N 0.974 120.796 119.800 0.038 0.000 2.226 226 Q HA -0.076 4.264 4.340 -0.000 0.000 0.204 226 Q C 1.439 177.457 176.000 0.031 0.000 0.975 226 Q CA 1.032 56.852 55.803 0.028 0.000 0.866 226 Q CB -0.178 28.573 28.738 0.021 0.000 0.915 226 Q HN 0.680 nan 8.270 nan 0.000 0.440 227 D N 0.101 120.527 120.400 0.043 0.000 2.369 227 D HA 0.044 4.684 4.640 -0.000 0.000 0.211 227 D C -0.074 176.250 176.300 0.040 0.000 1.077 227 D CA 0.179 54.201 54.000 0.036 0.000 0.842 227 D CB 0.661 41.486 40.800 0.041 0.000 0.947 227 D HN 0.025 nan 8.370 nan 0.000 0.509 228 T N 1.225 115.824 114.554 0.075 0.000 2.806 228 T HA 0.153 4.503 4.350 -0.000 0.000 0.290 228 T C 0.034 174.791 174.700 0.094 0.000 0.966 228 T CA -0.377 61.792 62.100 0.115 0.000 1.060 228 T CB 2.294 71.281 68.868 0.199 0.000 0.927 228 T HN -0.016 nan 8.240 nan 0.000 0.485 229 E N 3.172 123.443 120.200 0.119 0.000 2.115 229 E HA 0.382 4.732 4.350 -0.000 0.000 0.282 229 E C -1.302 175.355 176.600 0.095 0.000 0.987 229 E CA -0.715 55.747 56.400 0.104 0.000 0.797 229 E CB 0.531 30.328 29.700 0.162 0.000 1.086 229 E HN 0.263 nan 8.360 nan 0.000 0.397 230 L N 6.159 127.354 121.223 -0.047 0.000 2.313 230 L HA 0.309 4.649 4.340 -0.000 0.000 0.283 230 L C -0.543 176.114 176.870 -0.354 0.000 1.013 230 L CA -0.787 53.962 54.840 -0.152 0.000 0.816 230 L CB 1.645 43.662 42.059 -0.071 0.000 1.236 230 L HN 0.458 nan 8.230 nan 0.000 0.419 231 V N 1.067 120.583 119.914 -0.662 0.000 2.997 231 V HA 0.521 4.640 4.120 -0.000 0.000 0.311 231 V C 0.223 176.104 176.094 -0.356 0.000 1.066 231 V CA -0.910 60.996 62.300 -0.656 0.000 1.039 231 V CB 1.297 32.475 31.823 -1.075 0.000 1.081 231 V HN 0.855 nan 8.190 nan 0.000 0.467 232 E N 1.217 121.270 120.200 -0.245 0.000 2.360 232 E HA 0.168 4.518 4.350 -0.000 0.000 0.269 232 E C -0.204 176.342 176.600 -0.090 0.000 1.022 232 E CA -0.429 55.891 56.400 -0.134 0.000 0.887 232 E CB 0.714 30.356 29.700 -0.096 0.000 0.990 232 E HN 0.878 nan 8.360 nan 0.000 0.426 233 T N 5.367 119.908 114.554 -0.021 0.000 2.908 233 T HA 0.036 4.386 4.350 -0.000 0.000 0.301 233 T C 0.108 174.874 174.700 0.110 0.000 1.019 233 T CA 0.218 62.368 62.100 0.082 0.000 1.152 233 T CB 0.033 68.955 68.868 0.089 0.000 0.966 233 T HN 0.438 nan 8.240 nan 0.000 0.540 234 R N 3.456 124.052 120.500 0.160 0.000 2.740 234 R HA 0.566 4.906 4.340 -0.000 0.000 0.282 234 R C -3.223 173.172 176.300 0.158 0.000 0.969 234 R CA -2.518 53.670 56.100 0.148 0.000 0.918 234 R CB 1.415 31.759 30.300 0.073 0.000 1.175 234 R HN 0.274 nan 8.270 nan 0.000 0.464 235 P HA 0.094 nan 4.420 nan 0.000 0.280 235 P C -0.194 176.987 177.300 -0.198 0.000 1.244 235 P CA -0.149 62.797 63.100 -0.258 0.000 0.784 235 P CB 1.709 33.308 31.700 -0.169 0.000 0.913 236 A N 2.979 125.628 122.820 -0.285 0.000 2.081 236 A HA 0.368 4.688 4.320 -0.000 0.000 0.214 236 A C 1.600 179.104 177.584 -0.133 0.000 1.158 236 A CA 1.149 53.096 52.037 -0.150 0.000 0.724 236 A CB -1.022 17.896 19.000 -0.136 0.000 0.826 236 A HN 0.677 nan 8.150 nan 0.000 0.463 237 G N 0.016 108.706 108.800 -0.184 0.000 2.179 237 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.220 237 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.220 237 G C 0.073 174.904 174.900 -0.116 0.000 0.990 237 G CA 0.669 45.693 45.100 -0.128 0.000 0.646 237 G HN 0.788 nan 8.290 nan 0.000 0.517 238 D N -0.520 119.799 120.400 -0.136 0.000 2.501 238 D HA 0.325 4.964 4.640 -0.000 0.000 0.224 238 D C 1.236 177.471 176.300 -0.108 0.000 1.202 238 D CA 0.378 54.317 54.000 -0.100 0.000 0.829 238 D CB -0.141 40.614 40.800 -0.076 0.000 1.023 238 D HN 1.125 nan 8.370 nan 0.000 0.499 239 R N -1.343 119.065 120.500 -0.152 0.000 3.198 239 R HA -0.216 4.124 4.340 -0.000 0.000 0.451 239 R C -0.364 175.839 176.300 -0.162 0.000 0.521 239 R CA 1.546 57.577 56.100 -0.115 0.000 1.453 239 R CB -2.897 27.355 30.300 -0.080 0.000 2.060 239 R HN 0.306 nan 8.270 nan 0.000 0.347 240 T N -1.393 113.013 114.554 -0.247 0.000 2.862 240 T HA 0.704 5.054 4.350 -0.000 0.000 0.276 240 T C 0.018 174.274 174.700 -0.740 0.000 0.974 240 T CA -0.388 61.557 62.100 -0.258 0.000 0.966 240 T CB 0.902 69.707 68.868 -0.103 0.000 1.072 240 T HN 0.202 nan 8.240 nan 0.000 0.538 241 F N -0.395 119.255 119.950 -0.499 0.000 2.631 241 F HA 0.618 5.145 4.527 -0.000 0.000 0.328 241 F C 0.391 175.692 175.800 -0.831 0.000 1.067 241 F CA -0.985 56.620 58.000 -0.659 0.000 0.969 241 F CB 2.312 40.879 39.000 -0.723 0.000 1.332 241 F HN 0.603 nan 8.300 nan 0.000 0.490 242 Q N 0.815 120.545 119.800 -0.116 0.000 2.456 242 Q HA 0.673 5.012 4.340 -0.000 0.000 0.283 242 Q C -1.485 174.750 176.000 0.391 0.000 1.084 242 Q CA -1.346 54.597 55.803 0.233 0.000 0.801 242 Q CB 3.864 32.760 28.738 0.262 0.000 1.434 242 Q HN 0.535 nan 8.270 nan 0.000 0.419 243 K N 1.158 121.839 120.400 0.468 0.000 2.639 243 K HA 0.418 4.737 4.320 -0.000 0.000 0.279 243 K C -2.092 174.619 176.600 0.185 0.000 0.976 243 K CA -0.566 55.855 56.287 0.223 0.000 0.861 243 K CB 1.842 34.491 32.500 0.248 0.000 1.436 243 K HN 0.790 nan 8.250 nan 0.000 0.400 244 W N 0.926 122.149 121.300 -0.129 0.000 3.167 244 W HA 0.798 5.457 4.660 -0.001 0.000 0.324 244 W C -1.931 174.473 176.519 -0.192 0.000 1.230 244 W CA -1.062 56.084 57.345 -0.331 0.000 1.184 244 W CB 1.407 30.321 29.460 -0.909 0.000 1.414 244 W HN 0.677 nan 8.180 nan 0.000 0.551 245 A N 1.704 124.733 122.820 0.348 0.000 2.343 245 A HA 0.872 5.192 4.320 -0.000 0.000 0.308 245 A C -1.148 176.805 177.584 0.615 0.000 1.092 245 A CA -0.513 51.765 52.037 0.402 0.000 0.751 245 A CB 1.230 20.373 19.000 0.238 0.000 1.203 245 A HN 1.212 nan 8.150 nan 0.000 0.452 246 A N 1.189 124.312 122.820 0.506 0.000 2.413 246 A HA 0.872 5.191 4.320 -0.000 0.000 0.307 246 A C -1.083 176.463 177.584 -0.063 0.000 1.087 246 A CA -0.700 51.454 52.037 0.195 0.000 0.750 246 A CB 1.752 20.748 19.000 -0.007 0.000 1.296 246 A HN 1.977 nan 8.150 nan 0.000 0.423 247 V N 1.878 121.539 119.914 -0.421 0.000 2.808 247 V HA 0.528 4.647 4.120 -0.000 0.000 0.308 247 V C -1.091 174.706 176.094 -0.496 0.000 1.099 247 V CA -0.464 61.550 62.300 -0.477 0.000 0.920 247 V CB 2.137 33.523 31.823 -0.727 0.000 1.014 247 V HN 0.820 nan 8.190 nan 0.000 0.425 248 V N 7.019 126.734 119.914 -0.331 0.000 2.432 248 V HA 0.542 4.661 4.120 -0.000 0.000 0.275 248 V C 0.061 175.953 176.094 -0.337 0.000 1.043 248 V CA 0.124 62.241 62.300 -0.305 0.000 0.925 248 V CB 1.476 33.190 31.823 -0.183 0.000 0.985 248 V HN 0.882 nan 8.190 nan 0.000 0.466 249 V N 4.153 123.825 119.914 -0.404 0.000 2.914 249 V HA 0.775 4.895 4.120 -0.000 0.000 0.314 249 V C -2.887 173.106 176.094 -0.169 0.000 1.084 249 V CA -2.935 59.141 62.300 -0.373 0.000 0.963 249 V CB 2.166 33.517 31.823 -0.787 0.000 1.025 249 V HN 0.648 nan 8.190 nan 0.000 0.432 250 P HA 0.316 nan 4.420 nan 0.000 0.275 250 P C -0.233 177.080 177.300 0.021 0.000 1.227 250 P CA 0.154 63.263 63.100 0.014 0.000 0.781 250 P CB 0.699 32.435 31.700 0.060 0.000 0.906 251 S N 1.845 117.560 115.700 0.025 0.000 2.552 251 S HA 0.327 4.797 4.470 -0.000 0.000 0.289 251 S C 1.571 176.217 174.600 0.077 0.000 1.304 251 S CA 1.173 59.400 58.200 0.045 0.000 1.063 251 S CB -0.506 62.713 63.200 0.032 0.000 0.848 251 S HN 0.910 nan 8.310 nan 0.000 0.499 252 G N 2.770 111.634 108.800 0.107 0.000 2.217 252 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.246 252 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.246 252 G C 0.281 175.263 174.900 0.135 0.000 0.990 252 G CA 0.230 45.400 45.100 0.116 0.000 0.627 252 G HN 0.685 nan 8.290 nan 0.000 0.522 253 E N 0.129 120.419 120.200 0.150 0.000 2.501 253 E HA 0.260 4.610 4.350 -0.000 0.000 0.200 253 E C 1.548 178.329 176.600 0.301 0.000 1.016 253 E CA 0.087 56.610 56.400 0.204 0.000 0.921 253 E CB 0.213 30.044 29.700 0.219 0.000 1.034 253 E HN 0.506 nan 8.360 nan 0.000 0.468 254 E N 1.080 121.430 120.200 0.250 0.000 2.130 254 E HA -0.201 4.149 4.350 -0.000 0.000 0.196 254 E C 1.657 178.496 176.600 0.398 0.000 0.998 254 E CA 0.996 57.568 56.400 0.287 0.000 0.806 254 E CB 0.051 29.965 29.700 0.358 0.000 0.738 254 E HN 0.116 nan 8.360 nan 0.000 0.459 255 Q N -0.070 119.922 119.800 0.320 0.000 2.488 255 Q HA -0.010 4.330 4.340 -0.000 0.000 0.211 255 Q C 1.317 177.454 176.000 0.228 0.000 0.967 255 Q CA 0.650 56.608 55.803 0.258 0.000 0.926 255 Q CB 0.073 28.911 28.738 0.167 0.000 0.992 255 Q HN 0.292 nan 8.270 nan 0.000 0.506 256 R N -0.792 119.854 120.500 0.243 0.000 2.310 256 R HA 0.066 4.406 4.340 -0.000 0.000 0.202 256 R C -0.234 176.077 176.300 0.017 0.000 0.933 256 R CA 0.113 56.265 56.100 0.087 0.000 1.054 256 R CB 0.387 30.676 30.300 -0.020 0.000 0.985 256 R HN 0.106 nan 8.270 nan 0.000 0.489 257 Y N 0.089 120.503 120.300 0.191 0.000 2.377 257 Y HA 0.267 4.816 4.550 -0.000 0.000 0.339 257 Y C 0.388 176.562 175.900 0.457 0.000 1.011 257 Y CA -0.853 57.425 58.100 0.297 0.000 1.093 257 Y CB 1.990 40.544 38.460 0.155 0.000 1.201 257 Y HN -0.138 nan 8.280 nan 0.000 0.455 258 T N -0.836 114.095 114.554 0.629 0.000 2.886 258 T HA 0.437 4.787 4.350 -0.000 0.000 0.292 258 T C -1.020 173.788 174.700 0.181 0.000 1.012 258 T CA -0.812 61.497 62.100 0.349 0.000 0.982 258 T CB 1.011 69.976 68.868 0.163 0.000 1.018 258 T HN 0.768 nan 8.240 nan 0.000 0.451 259 c N 4.357 122.738 118.600 -0.364 0.000 2.330 259 c HA 0.559 5.129 4.570 -0.000 0.000 0.344 259 c C -0.233 173.594 174.090 -0.438 0.000 1.273 259 c CA -0.344 55.546 56.329 -0.732 0.000 1.879 259 c CB -0.860 40.955 42.510 -1.157 0.000 2.376 259 c HN 0.992 nan 8.230 nan 0.000 0.534 260 H N 4.417 123.332 119.070 -0.259 0.000 2.505 260 H HA 0.499 5.055 4.556 -0.000 0.000 0.338 260 H C -0.789 174.453 175.328 -0.142 0.000 1.057 260 H CA -0.395 55.569 56.048 -0.141 0.000 1.202 260 H CB 1.785 31.501 29.762 -0.077 0.000 1.466 260 H HN 0.510 nan 8.280 nan 0.000 0.499 261 V N 4.056 123.948 119.914 -0.037 0.000 2.448 261 V HA 0.236 4.356 4.120 -0.000 0.000 0.295 261 V C -0.235 175.846 176.094 -0.022 0.000 1.025 261 V CA -0.810 61.455 62.300 -0.057 0.000 0.859 261 V CB 1.824 33.597 31.823 -0.084 0.000 0.988 261 V HN 0.736 nan 8.190 nan 0.000 0.431 262 Q N 3.158 122.941 119.800 -0.027 0.000 2.330 262 Q HA 0.686 5.026 4.340 -0.000 0.000 0.269 262 Q C -1.251 174.749 176.000 0.000 0.000 1.022 262 Q CA -0.663 55.133 55.803 -0.012 0.000 0.796 262 Q CB 2.735 31.459 28.738 -0.024 0.000 1.271 262 Q HN 0.896 nan 8.270 nan 0.000 0.450 263 H N 0.061 119.082 119.070 -0.083 0.000 3.038 263 H HA 0.057 4.613 4.556 -0.000 0.000 0.362 263 H C 0.052 175.361 175.328 -0.032 0.000 1.167 263 H CA -0.460 55.536 56.048 -0.087 0.000 1.197 263 H CB 1.412 31.097 29.762 -0.129 0.000 1.840 263 H HN 0.744 nan 8.280 nan 0.000 0.540 264 E N 2.059 121.939 120.200 -0.533 0.000 2.409 264 E HA -0.037 4.312 4.350 -0.000 0.000 0.198 264 E C 0.976 177.558 176.600 -0.030 0.000 1.024 264 E CA 0.910 57.170 56.400 -0.233 0.000 0.861 264 E CB 0.113 29.670 29.700 -0.239 0.000 0.788 264 E HN 0.634 nan 8.360 nan 0.000 0.521 265 G N 1.189 110.106 108.800 0.195 0.000 3.141 265 G HA2 0.204 4.164 3.960 -0.000 0.000 0.218 265 G HA3 0.204 4.164 3.960 -0.000 0.000 0.218 265 G C 0.247 175.269 174.900 0.204 0.000 1.170 265 G CA -0.339 44.936 45.100 0.291 0.000 0.769 265 G HN 0.064 nan 8.290 nan 0.000 0.546 266 L N 1.027 122.343 121.223 0.155 0.000 2.341 266 L HA 0.333 4.673 4.340 -0.000 0.000 0.278 266 L C -0.977 175.927 176.870 0.056 0.000 1.005 266 L CA -1.959 52.938 54.840 0.095 0.000 0.818 266 L CB 2.508 44.619 42.059 0.086 0.000 1.259 266 L HN -0.077 nan 8.230 nan 0.000 0.418 267 P HA -0.080 nan 4.420 nan 0.000 0.215 267 P C -0.205 177.108 177.300 0.022 0.000 1.157 267 P CA 1.235 64.353 63.100 0.030 0.000 0.863 267 P CB 0.466 32.183 31.700 0.029 0.000 0.787 268 K N -0.533 119.880 120.400 0.023 0.000 2.426 268 K HA 0.519 4.839 4.320 -0.000 0.000 0.251 268 K C -2.742 173.870 176.600 0.020 0.000 0.941 268 K CA -2.358 53.940 56.287 0.018 0.000 0.808 268 K CB 1.666 34.176 32.500 0.016 0.000 1.265 268 K HN -0.160 nan 8.250 nan 0.000 0.432 269 P HA 0.095 nan 4.420 nan 0.000 0.269 269 P C -0.727 176.579 177.300 0.010 0.000 1.215 269 P CA -0.146 62.966 63.100 0.021 0.000 0.780 269 P CB 0.536 32.257 31.700 0.034 0.000 0.898 270 L N 1.245 122.461 121.223 -0.011 0.000 2.375 270 L HA 0.521 4.861 4.340 -0.000 0.000 0.268 270 L C 0.272 177.064 176.870 -0.130 0.000 1.058 270 L CA -0.245 54.566 54.840 -0.048 0.000 0.803 270 L CB 1.462 43.495 42.059 -0.043 0.000 1.212 270 L HN 0.295 nan 8.230 nan 0.000 0.451 271 T N 2.749 117.197 114.554 -0.176 0.000 2.949 271 T HA 0.627 4.977 4.350 -0.000 0.000 0.300 271 T C -0.803 173.777 174.700 -0.200 0.000 0.988 271 T CA -0.415 61.480 62.100 -0.342 0.000 0.993 271 T CB 1.331 70.019 68.868 -0.299 0.000 0.984 271 T HN 0.094 nan 8.240 nan 0.000 0.442 272 L N 3.202 124.300 121.223 -0.209 0.000 2.333 272 L HA 0.823 5.162 4.340 -0.000 0.000 0.263 272 L C 0.082 176.943 176.870 -0.016 0.000 1.014 272 L CA -0.901 53.890 54.840 -0.082 0.000 0.820 272 L CB 1.855 43.877 42.059 -0.062 0.000 1.352 272 L HN 0.656 nan 8.230 nan 0.000 0.421 273 R N -0.523 120.040 120.500 0.104 0.000 2.764 273 R HA 0.467 4.807 4.340 -0.000 0.000 0.270 273 R C -1.713 174.785 176.300 0.329 0.000 1.014 273 R CA -0.879 55.374 56.100 0.255 0.000 0.904 273 R CB 0.904 31.334 30.300 0.217 0.000 1.236 273 R HN 0.490 nan 8.270 nan 0.000 0.466 274 W N 2.704 124.134 121.300 0.217 0.000 2.264 274 W HA 0.102 4.761 4.660 -0.000 0.000 0.331 274 W C -0.693 175.877 176.519 0.085 0.000 1.364 274 W CA 0.092 57.532 57.345 0.158 0.000 1.253 274 W CB 0.714 30.261 29.460 0.145 0.000 1.215 274 W HN 0.482 nan 8.180 nan 0.000 0.561 275 E N 7.460 127.518 120.200 -0.238 0.000 2.121 275 E HA 0.208 4.557 4.350 -0.000 0.000 0.255 275 E C -1.777 174.352 176.600 -0.785 0.000 0.906 275 E CA -1.557 54.600 56.400 -0.404 0.000 0.745 275 E CB 0.515 30.131 29.700 -0.141 0.000 1.155 275 E HN 0.322 nan 8.360 nan 0.000 0.424 276 P HA 0.000 nan 4.420 nan 0.000 0.216 276 P CA 0.000 62.409 63.100 -1.152 0.000 0.800 276 P CB 0.000 31.069 31.700 -1.051 0.000 0.726