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 2axf_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSHSMRYFYT AMSRPGRGEP RFIAVGYVDD TQFVRFDSDA ASPRTEPRAP DATA SEQUENCE WIEQEGPEYW DRNTQIFKTN TQTYRESLRN LRGYYNQSEA GSHIIQRMYG DATA SEQUENCE cDLGPDGRLL RGHDQSAYDG KDYIALNEDL SSWTAADTAA QITQRKWEAA DATA SEQUENCE RVAEQRRAYL EGLcVEWLRR YLENGKETLQ RADPPKTHVT HHPVSDHEAT 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 3.975 3.960 0.026 0.000 0.244 1 G C 0.000 174.850 174.900 -0.084 0.000 0.946 1 G CA 0.000 45.081 45.100 -0.032 0.000 0.502 2 S N -1.687 113.933 115.700 -0.132 0.000 2.661 2 S HA 0.413 4.898 4.470 0.026 0.000 0.275 2 S C 0.091 174.313 174.600 -0.629 0.000 1.075 2 S CA 0.035 58.030 58.200 -0.342 0.000 1.251 2 S CB 0.348 63.328 63.200 -0.368 0.000 1.167 2 S HN 0.765 nan 8.310 nan 0.000 0.648 3 H N 1.541 120.628 119.070 0.029 0.000 3.016 3 H HA 0.772 5.344 4.556 0.027 0.000 0.362 3 H C -0.972 174.396 175.328 0.067 0.000 1.233 3 H CA -0.105 55.971 56.048 0.047 0.000 1.124 3 H CB 1.949 31.734 29.762 0.038 0.000 1.850 3 H HN 0.423 nan 8.280 nan 0.000 0.549 4 S N 1.197 117.040 115.700 0.238 0.000 2.570 4 S HA 0.617 5.103 4.470 0.026 0.000 0.270 4 S C -0.956 173.778 174.600 0.223 0.000 1.149 4 S CA -0.968 57.348 58.200 0.194 0.000 0.837 4 S CB 2.731 66.019 63.200 0.146 0.000 1.124 4 S HN 0.590 nan 8.310 nan 0.000 0.465 5 M N 1.957 121.692 119.600 0.225 0.000 2.395 5 M HA 0.682 5.177 4.480 0.026 0.000 0.307 5 M C -1.568 174.847 176.300 0.192 0.000 1.091 5 M CA -0.358 55.106 55.300 0.274 0.000 0.919 5 M CB 1.620 34.431 32.600 0.351 0.000 1.662 5 M HN 0.799 nan 8.290 nan 0.000 0.440 6 R N 3.310 123.879 120.500 0.114 0.000 2.651 6 R HA 0.445 4.800 4.340 0.026 0.000 0.278 6 R C -2.163 173.898 176.300 -0.398 0.000 1.010 6 R CA -0.589 55.400 56.100 -0.185 0.000 0.896 6 R CB 2.054 32.167 30.300 -0.312 0.000 1.211 6 R HN 0.743 nan 8.270 nan 0.000 0.456 7 Y N 1.277 121.171 120.300 -0.676 0.000 2.393 7 Y HA 0.502 5.067 4.550 0.024 0.000 0.341 7 Y C -0.373 175.070 175.900 -0.762 0.000 0.988 7 Y CA -0.564 57.204 58.100 -0.554 0.000 1.078 7 Y CB 1.662 39.648 38.460 -0.790 0.000 1.203 7 Y HN 0.369 nan 8.280 nan 0.000 0.453 8 F N 3.272 123.230 119.950 0.014 0.000 2.460 8 F HA 0.425 4.967 4.527 0.025 0.000 0.341 8 F C -1.143 174.765 175.800 0.182 0.000 1.130 8 F CA -1.206 56.812 58.000 0.030 0.000 0.962 8 F CB 0.779 39.792 39.000 0.022 0.000 1.171 8 F HN 0.280 nan 8.300 nan 0.000 0.436 9 Y N 1.179 121.543 120.300 0.107 0.000 2.360 9 Y HA 0.611 5.177 4.550 0.025 0.000 0.337 9 Y C 0.208 176.036 175.900 -0.119 0.000 1.039 9 Y CA -1.876 56.145 58.100 -0.133 0.000 1.109 9 Y CB 1.997 40.400 38.460 -0.095 0.000 1.201 9 Y HN 0.391 nan 8.280 nan 0.000 0.458 10 T N 2.537 117.008 114.554 -0.139 0.000 2.879 10 T HA 0.752 5.117 4.350 0.026 0.000 0.290 10 T C -0.782 173.867 174.700 -0.084 0.000 0.993 10 T CA -0.711 61.364 62.100 -0.043 0.000 0.975 10 T CB 1.288 70.136 68.868 -0.033 0.000 0.981 10 T HN 0.675 nan 8.240 nan 0.000 0.439 11 A N 4.035 126.921 122.820 0.111 0.000 2.319 11 A HA 0.843 5.179 4.320 0.026 0.000 0.310 11 A C -0.732 176.960 177.584 0.180 0.000 1.152 11 A CA -0.849 51.319 52.037 0.219 0.000 0.783 11 A CB 0.486 19.737 19.000 0.418 0.000 1.184 11 A HN 0.776 nan 8.150 nan 0.000 0.474 12 M N 2.486 122.167 119.600 0.136 0.000 2.197 12 M HA 0.379 4.874 4.480 0.026 0.000 0.301 12 M C 0.295 176.654 176.300 0.098 0.000 0.987 12 M CA -0.240 55.120 55.300 0.100 0.000 0.921 12 M CB 2.091 34.718 32.600 0.046 0.000 1.569 12 M HN 0.671 nan 8.290 nan 0.000 0.431 13 S N 2.486 118.253 115.700 0.110 0.000 2.614 13 S HA 0.774 5.260 4.470 0.026 0.000 0.265 13 S C -0.033 174.598 174.600 0.051 0.000 1.303 13 S CA -0.837 57.422 58.200 0.099 0.000 1.000 13 S CB 0.644 63.928 63.200 0.141 0.000 0.935 13 S HN 0.854 nan 8.310 nan 0.000 0.551 14 R N -1.019 119.507 120.500 0.043 0.000 2.994 14 R HA 0.315 4.670 4.340 0.026 0.000 0.219 14 R C -3.484 172.829 176.300 0.022 0.000 1.645 14 R CA -1.382 54.729 56.100 0.018 0.000 1.362 14 R CB -0.536 29.772 30.300 0.013 0.000 1.572 14 R HN 0.343 nan 8.270 nan 0.000 0.659 15 P HA -0.024 nan 4.420 nan 0.000 0.259 15 P C 0.986 178.296 177.300 0.016 0.000 1.163 15 P CA 2.068 65.184 63.100 0.027 0.000 0.760 15 P CB 0.723 32.442 31.700 0.032 0.000 0.762 16 G N 3.349 112.159 108.800 0.016 0.000 2.195 16 G HA2 -0.286 3.689 3.960 0.026 0.000 0.246 16 G HA3 -0.286 3.689 3.960 0.026 0.000 0.246 16 G C 0.584 175.489 174.900 0.009 0.000 0.984 16 G CA -0.313 44.793 45.100 0.011 0.000 0.633 16 G HN 0.571 nan 8.290 nan 0.000 0.525 17 R N 0.240 120.747 120.500 0.011 0.000 2.727 17 R HA 0.507 4.862 4.340 0.026 0.000 0.410 17 R C 0.973 177.281 176.300 0.014 0.000 1.101 17 R CA 0.333 56.438 56.100 0.008 0.000 1.045 17 R CB 0.637 30.939 30.300 0.004 0.000 1.380 17 R HN 1.491 nan 8.270 nan 0.000 0.587 18 G N 1.025 109.835 108.800 0.017 0.000 2.685 18 G HA2 -0.205 3.770 3.960 0.026 0.000 0.387 18 G HA3 -0.205 3.770 3.960 0.026 0.000 0.387 18 G C -0.700 174.220 174.900 0.032 0.000 1.324 18 G CA -0.921 44.192 45.100 0.022 0.000 0.878 18 G HN 0.142 nan 8.290 nan 0.000 0.527 19 E N 0.698 120.921 120.200 0.039 0.000 2.374 19 E HA 0.385 4.750 4.350 0.026 0.000 0.260 19 E C -1.992 174.649 176.600 0.068 0.000 1.101 19 E CA -1.284 55.147 56.400 0.052 0.000 0.907 19 E CB 0.154 29.886 29.700 0.052 0.000 1.014 19 E HN 0.265 nan 8.360 nan 0.000 0.427 20 P HA -0.032 nan 4.420 nan 0.000 0.262 20 P C -0.127 177.253 177.300 0.133 0.000 1.182 20 P CA 0.455 63.623 63.100 0.112 0.000 0.761 20 P CB 0.373 32.158 31.700 0.141 0.000 0.795 21 R N 3.526 124.095 120.500 0.115 0.000 2.490 21 R HA 0.379 4.735 4.340 0.026 0.000 0.280 21 R C -1.115 175.294 176.300 0.181 0.000 1.077 21 R CA -0.318 55.852 56.100 0.117 0.000 1.065 21 R CB 0.130 30.461 30.300 0.051 0.000 1.003 21 R HN 0.356 nan 8.270 nan 0.000 0.470 22 F N 5.935 125.918 119.950 0.055 0.000 2.477 22 F HA 0.517 5.059 4.527 0.025 0.000 0.335 22 F C -1.228 174.601 175.800 0.048 0.000 1.130 22 F CA -0.757 57.267 58.000 0.040 0.000 0.948 22 F CB 0.976 40.007 39.000 0.052 0.000 1.154 22 F HN 0.346 nan 8.300 nan 0.000 0.439 23 I N 5.182 125.322 120.570 -0.716 0.000 2.608 23 I HA 0.767 4.952 4.170 0.026 0.000 0.295 23 I C -0.877 174.763 176.117 -0.794 0.000 1.049 23 I CA -1.014 59.973 61.300 -0.523 0.000 1.063 23 I CB 2.083 39.926 38.000 -0.261 0.000 1.248 23 I HN 0.757 nan 8.210 nan 0.000 0.424 24 A N 5.482 127.978 122.820 -0.540 0.000 2.422 24 A HA 0.865 5.201 4.320 0.026 0.000 0.302 24 A C -1.085 176.383 177.584 -0.193 0.000 1.041 24 A CA -0.567 51.231 52.037 -0.399 0.000 0.708 24 A CB 1.815 20.326 19.000 -0.814 0.000 1.257 24 A HN 0.579 nan 8.150 nan 0.000 0.414 25 V N -0.563 119.377 119.914 0.043 0.000 2.925 25 V HA 0.997 5.132 4.120 0.026 0.000 0.311 25 V C 0.065 176.193 176.094 0.057 0.000 1.104 25 V CA -0.135 62.169 62.300 0.006 0.000 0.954 25 V CB 1.504 33.358 31.823 0.052 0.000 1.022 25 V HN 1.588 nan 8.190 nan 0.000 0.427 26 G N 1.782 110.379 108.800 -0.338 0.000 2.452 26 G HA2 0.725 4.701 3.960 0.026 0.000 0.324 26 G HA3 0.725 4.701 3.960 0.026 0.000 0.324 26 G C -1.997 172.645 174.900 -0.431 0.000 1.214 26 G CA -0.652 43.991 45.100 -0.762 0.000 0.947 26 G HN 0.670 nan 8.290 nan 0.000 0.478 27 Y N 0.065 120.398 120.300 0.054 0.000 2.545 27 Y HA 0.561 5.128 4.550 0.027 0.000 0.348 27 Y C -0.232 175.978 175.900 0.517 0.000 1.002 27 Y CA -0.843 57.503 58.100 0.410 0.000 1.039 27 Y CB 2.959 41.628 38.460 0.349 0.000 1.271 27 Y HN 0.374 nan 8.280 nan 0.000 0.467 28 V N 3.977 124.281 119.914 0.650 0.000 2.376 28 V HA 0.313 4.449 4.120 0.026 0.000 0.287 28 V C -0.390 175.963 176.094 0.431 0.000 1.015 28 V CA -0.770 61.775 62.300 0.409 0.000 0.834 28 V CB 0.780 32.728 31.823 0.207 0.000 1.001 28 V HN 0.982 nan 8.190 nan 0.000 0.428 29 D N 3.308 123.925 120.400 0.361 0.000 3.685 29 D HA -0.223 4.432 4.640 0.026 0.000 0.152 29 D C 0.448 176.965 176.300 0.361 0.000 0.966 29 D CA 1.664 55.849 54.000 0.308 0.000 1.085 29 D CB -0.278 40.724 40.800 0.337 0.000 0.521 29 D HN 0.675 nan 8.370 nan 0.000 0.543 30 D N 0.718 121.349 120.400 0.386 0.000 2.395 30 D HA 0.146 4.801 4.640 0.026 0.000 0.226 30 D C -0.278 176.468 176.300 0.742 0.000 1.146 30 D CA 0.434 54.719 54.000 0.475 0.000 0.830 30 D CB 0.164 41.113 40.800 0.249 0.000 0.958 30 D HN 0.038 nan 8.370 nan 0.000 0.501 31 T N 0.988 115.959 114.554 0.695 0.000 2.791 31 T HA 0.164 4.529 4.350 0.026 0.000 0.288 31 T C 0.017 174.882 174.700 0.274 0.000 0.999 31 T CA -0.530 61.870 62.100 0.501 0.000 0.952 31 T CB 2.359 71.527 68.868 0.500 0.000 0.938 31 T HN -0.027 nan 8.240 nan 0.000 0.444 32 Q N 2.527 122.204 119.800 -0.205 0.000 2.327 32 Q HA 0.314 4.669 4.340 0.026 0.000 0.254 32 Q C -0.170 175.711 176.000 -0.198 0.000 0.952 32 Q CA -0.181 55.197 55.803 -0.709 0.000 0.884 32 Q CB 0.372 28.555 28.738 -0.925 0.000 1.224 32 Q HN 0.821 nan 8.270 nan 0.000 0.422 33 F N 2.025 121.769 119.950 -0.342 0.000 2.831 33 F HA 0.331 4.872 4.527 0.024 0.000 0.334 33 F C -0.582 175.088 175.800 -0.217 0.000 1.071 33 F CA -0.431 57.336 58.000 -0.388 0.000 1.172 33 F CB 0.340 38.984 39.000 -0.593 0.000 1.054 33 F HN 0.188 nan 8.300 nan 0.000 0.572 34 V N 0.138 119.676 119.914 -0.627 0.000 3.178 34 V HA 0.825 4.960 4.120 0.026 0.000 0.302 34 V C -0.991 174.969 176.094 -0.223 0.000 1.262 34 V CA -1.234 60.901 62.300 -0.275 0.000 1.030 34 V CB 1.996 33.708 31.823 -0.185 0.000 1.074 34 V HN 0.587 nan 8.190 nan 0.000 0.438 35 R N 1.714 122.175 120.500 -0.064 0.000 2.710 35 R HA 0.868 5.223 4.340 0.026 0.000 0.270 35 R C -2.306 173.993 176.300 -0.001 0.000 1.021 35 R CA -0.674 55.371 56.100 -0.092 0.000 0.889 35 R CB 2.273 32.504 30.300 -0.115 0.000 1.243 35 R HN 1.103 nan 8.270 nan 0.000 0.464 36 F N 1.416 121.210 119.950 -0.261 0.000 2.604 36 F HA 0.431 4.972 4.527 0.024 0.000 0.316 36 F C -2.005 173.675 175.800 -0.199 0.000 1.136 36 F CA -0.603 57.271 58.000 -0.209 0.000 0.989 36 F CB 2.423 41.215 39.000 -0.346 0.000 1.258 36 F HN 0.725 nan 8.300 nan 0.000 0.451 37 D N 2.754 122.709 120.400 -0.742 0.000 2.686 37 D HA 0.209 4.864 4.640 0.026 0.000 0.249 37 D C 0.434 176.374 176.300 -0.599 0.000 1.260 37 D CA 0.050 53.782 54.000 -0.447 0.000 0.910 37 D CB 2.128 42.760 40.800 -0.281 0.000 1.323 37 D HN 0.516 nan 8.370 nan 0.000 0.561 38 S N 2.326 117.896 115.700 -0.216 0.000 2.500 38 S HA -0.134 4.351 4.470 0.026 0.000 0.239 38 S C 0.953 175.507 174.600 -0.076 0.000 0.989 38 S CA 0.691 58.863 58.200 -0.047 0.000 0.951 38 S CB 0.119 63.478 63.200 0.265 0.000 0.759 38 S HN 0.366 nan 8.310 nan 0.000 0.523 39 D N 1.920 122.260 120.400 -0.099 0.000 2.349 39 D HA 0.409 5.065 4.640 0.026 0.000 0.215 39 D C 0.875 177.114 176.300 -0.101 0.000 1.016 39 D CA 0.404 54.360 54.000 -0.073 0.000 0.870 39 D CB 0.044 40.810 40.800 -0.056 0.000 0.917 39 D HN 0.598 nan 8.370 nan 0.000 0.524 40 A N 0.449 123.171 122.820 -0.163 0.000 2.466 40 A HA 0.391 4.726 4.320 0.026 0.000 0.238 40 A C 1.757 179.278 177.584 -0.104 0.000 1.074 40 A CA 0.440 52.387 52.037 -0.150 0.000 0.774 40 A CB 0.399 19.271 19.000 -0.213 0.000 1.015 40 A HN 0.159 nan 8.150 nan 0.000 0.498 41 A N 1.110 123.881 122.820 -0.081 0.000 1.903 41 A HA 0.013 4.348 4.320 0.026 0.000 0.219 41 A C 1.536 179.090 177.584 -0.050 0.000 1.191 41 A CA 2.340 54.344 52.037 -0.056 0.000 0.638 41 A CB -0.415 18.555 19.000 -0.049 0.000 0.823 41 A HN 1.481 nan 8.150 nan 0.000 0.451 42 S N 0.046 115.710 115.700 -0.060 0.000 2.524 42 S HA 0.511 4.997 4.470 0.026 0.000 0.227 42 S C -3.071 171.489 174.600 -0.066 0.000 1.304 42 S CA -1.535 56.640 58.200 -0.042 0.000 1.185 42 S CB 0.521 63.705 63.200 -0.026 0.000 1.104 42 S HN 0.067 nan 8.310 nan 0.000 0.475 43 P HA 0.141 nan 4.420 nan 0.000 0.260 43 P C -0.700 176.591 177.300 -0.015 0.000 1.185 43 P CA 0.371 63.348 63.100 -0.206 0.000 0.763 43 P CB 0.130 31.719 31.700 -0.184 0.000 0.776 44 R N 0.442 120.918 120.500 -0.041 0.000 2.634 44 R HA 0.449 4.804 4.340 0.026 0.000 0.263 44 R C -1.283 175.194 176.300 0.294 0.000 1.060 44 R CA -0.846 55.386 56.100 0.220 0.000 0.898 44 R CB 0.020 30.390 30.300 0.117 0.000 1.253 44 R HN 0.088 nan 8.270 nan 0.000 0.461 45 T N 2.320 117.184 114.554 0.518 0.000 2.853 45 T HA 0.118 4.483 4.350 0.026 0.000 0.298 45 T C -0.368 174.552 174.700 0.367 0.000 0.978 45 T CA 0.111 62.546 62.100 0.558 0.000 1.152 45 T CB 0.415 69.701 68.868 0.696 0.000 0.914 45 T HN 0.416 nan 8.240 nan 0.000 0.539 46 E N 4.008 124.340 120.200 0.220 0.000 2.256 46 E HA 0.357 4.723 4.350 0.026 0.000 0.267 46 E C -2.517 174.112 176.600 0.049 0.000 0.892 46 E CA -2.477 53.914 56.400 -0.014 0.000 0.775 46 E CB 1.832 31.485 29.700 -0.078 0.000 1.207 46 E HN 0.359 nan 8.360 nan 0.000 0.420 47 P HA 0.162 nan 4.420 nan 0.000 0.279 47 P C -0.240 177.016 177.300 -0.073 0.000 1.239 47 P CA -0.360 62.760 63.100 0.032 0.000 0.789 47 P CB 1.157 32.807 31.700 -0.082 0.000 0.933 48 R N 0.758 121.196 120.500 -0.104 0.000 2.531 48 R HA 0.465 4.820 4.340 0.026 0.000 0.316 48 R C 0.155 176.332 176.300 -0.206 0.000 0.955 48 R CA -0.220 55.786 56.100 -0.158 0.000 1.120 48 R CB 0.737 30.929 30.300 -0.180 0.000 1.361 48 R HN 0.555 nan 8.270 nan 0.000 0.534 49 A N 1.035 123.668 122.820 -0.312 0.000 2.449 49 A HA 0.618 4.953 4.320 0.026 0.000 0.302 49 A C -2.248 175.030 177.584 -0.510 0.000 1.048 49 A CA -1.310 50.425 52.037 -0.503 0.000 0.708 49 A CB 1.992 20.398 19.000 -0.991 0.000 1.274 49 A HN -0.195 nan 8.150 nan 0.000 0.410 50 P HA -0.147 nan 4.420 nan 0.000 0.216 50 P C 1.348 178.603 177.300 -0.076 0.000 1.150 50 P CA 1.641 64.663 63.100 -0.129 0.000 0.837 50 P CB -0.049 31.648 31.700 -0.005 0.000 0.786 51 W N -1.242 120.081 121.300 0.039 0.000 2.611 51 W HA 0.045 4.720 4.660 0.024 0.000 0.251 51 W C 1.160 177.715 176.519 0.060 0.000 1.265 51 W CA 0.013 57.382 57.345 0.039 0.000 1.295 51 W CB -1.279 28.189 29.460 0.014 0.000 1.129 51 W HN -0.044 nan 8.180 nan 0.000 0.630 52 I N 1.505 121.977 120.570 -0.164 0.000 3.427 52 I HA -0.029 4.157 4.170 0.026 0.000 0.288 52 I C 2.185 178.446 176.117 0.240 0.000 1.249 52 I CA 0.888 62.187 61.300 -0.001 0.000 1.421 52 I CB -0.252 37.660 38.000 -0.146 0.000 1.086 52 I HN -0.159 nan 8.210 nan 0.000 0.448 53 E N 0.373 120.679 120.200 0.177 0.000 2.209 53 E HA -0.301 4.064 4.350 0.026 0.000 0.196 53 E C 1.872 178.622 176.600 0.250 0.000 0.993 53 E CA 1.390 57.917 56.400 0.212 0.000 0.819 53 E CB -0.153 29.583 29.700 0.060 0.000 0.745 53 E HN 0.704 nan 8.360 nan 0.000 0.477 54 Q N 0.888 120.810 119.800 0.203 0.000 2.437 54 Q HA -0.044 4.311 4.340 0.026 0.000 0.210 54 Q C 0.143 176.260 176.000 0.196 0.000 0.972 54 Q CA 0.518 56.428 55.803 0.179 0.000 0.903 54 Q CB 0.030 28.857 28.738 0.148 0.000 0.967 54 Q HN 0.036 nan 8.270 nan 0.000 0.486 55 E N 1.867 122.185 120.200 0.197 0.000 2.413 55 E HA 0.142 4.508 4.350 0.026 0.000 0.263 55 E C 0.290 177.069 176.600 0.298 0.000 1.015 55 E CA 0.573 57.010 56.400 0.062 0.000 0.916 55 E CB 0.615 29.960 29.700 -0.592 0.000 0.947 55 E HN 0.372 nan 8.360 nan 0.000 0.440 56 G N 2.775 111.721 108.800 0.244 0.000 2.651 56 G HA2 0.155 4.131 3.960 0.026 0.000 0.260 56 G HA3 0.155 4.131 3.960 0.026 0.000 0.260 56 G C -1.564 173.591 174.900 0.426 0.000 1.216 56 G CA -0.974 44.308 45.100 0.303 0.000 0.913 56 G HN 0.291 nan 8.290 nan 0.000 0.535 57 P HA -0.164 nan 4.420 nan 0.000 0.216 57 P C 1.620 179.106 177.300 0.310 0.000 1.157 57 P CA 1.533 64.848 63.100 0.358 0.000 0.880 57 P CB 0.272 32.101 31.700 0.216 0.000 0.791 58 E N -1.269 119.067 120.200 0.226 0.000 2.085 58 E HA -0.245 4.120 4.350 0.026 0.000 0.194 58 E C 1.971 178.652 176.600 0.134 0.000 0.994 58 E CA 1.339 57.837 56.400 0.162 0.000 0.801 58 E CB -1.257 28.529 29.700 0.145 0.000 0.743 58 E HN 0.265 nan 8.360 nan 0.000 0.453 59 Y N -0.774 119.530 120.300 0.007 0.000 2.097 59 Y HA -0.233 4.331 4.550 0.023 0.000 0.282 59 Y C 1.753 177.490 175.900 -0.273 0.000 1.152 59 Y CA 2.386 60.369 58.100 -0.195 0.000 1.136 59 Y CB -0.575 37.681 38.460 -0.340 0.000 0.975 59 Y HN 0.127 nan 8.280 nan 0.000 0.498 60 W N 0.746 122.163 121.300 0.196 0.000 2.388 60 W HA -0.135 4.537 4.660 0.019 0.000 0.294 60 W C 2.165 178.693 176.519 0.015 0.000 1.212 60 W CA 1.069 58.475 57.345 0.102 0.000 1.271 60 W CB -0.364 29.207 29.460 0.185 0.000 1.126 60 W HN 0.055 nan 8.180 nan 0.000 0.535 61 D N -0.246 120.280 120.400 0.210 0.000 2.144 61 D HA -0.139 4.516 4.640 0.026 0.000 0.200 61 D C 2.066 178.361 176.300 -0.008 0.000 0.978 61 D CA 1.086 55.153 54.000 0.112 0.000 0.833 61 D CB -0.491 40.371 40.800 0.103 0.000 0.961 61 D HN 0.162 nan 8.370 nan 0.000 0.470 62 R N 0.874 121.322 120.500 -0.086 0.000 2.081 62 R HA -0.091 4.264 4.340 0.026 0.000 0.235 62 R C 1.885 177.998 176.300 -0.312 0.000 1.131 62 R CA 1.051 57.041 56.100 -0.183 0.000 0.960 62 R CB -0.033 30.143 30.300 -0.208 0.000 0.856 62 R HN 0.112 nan 8.270 nan 0.000 0.436 63 N N -0.408 118.055 118.700 -0.395 0.000 2.084 63 N HA -0.128 4.628 4.740 0.026 0.000 0.190 63 N C 1.563 176.843 175.510 -0.383 0.000 1.030 63 N CA 2.084 54.828 53.050 -0.511 0.000 0.849 63 N CB -0.237 38.020 38.487 -0.384 0.000 1.012 63 N HN 0.274 nan 8.380 nan 0.000 0.423 64 T N 1.844 116.370 114.554 -0.047 0.000 2.720 64 T HA -0.112 4.254 4.350 0.026 0.000 0.268 64 T C 1.890 176.540 174.700 -0.083 0.000 1.037 64 T CA 1.005 63.157 62.100 0.087 0.000 1.144 64 T CB -0.114 68.884 68.868 0.217 0.000 0.864 64 T HN 0.206 nan 8.240 nan 0.000 0.444 65 Q N 0.424 120.150 119.800 -0.125 0.000 2.084 65 Q HA 0.039 4.395 4.340 0.026 0.000 0.202 65 Q C 2.447 178.296 176.000 -0.252 0.000 0.978 65 Q CA 1.117 56.835 55.803 -0.142 0.000 0.844 65 Q CB -0.554 28.116 28.738 -0.114 0.000 0.898 65 Q HN 0.548 nan 8.270 nan 0.000 0.426 66 I N -0.069 120.265 120.570 -0.394 0.000 2.179 66 I HA -0.274 3.911 4.170 0.026 0.000 0.242 66 I C 1.846 177.637 176.117 -0.543 0.000 1.088 66 I CA 1.144 62.142 61.300 -0.503 0.000 1.357 66 I CB -0.282 37.293 38.000 -0.708 0.000 1.051 66 I HN 0.066 nan 8.210 nan 0.000 0.409 67 F N 0.993 120.641 119.950 -0.503 0.000 2.325 67 F HA -0.105 4.437 4.527 0.025 0.000 0.299 67 F C 2.379 177.651 175.800 -0.880 0.000 1.090 67 F CA 1.021 58.516 58.000 -0.842 0.000 1.392 67 F CB -0.779 37.398 39.000 -1.371 0.000 1.053 67 F HN -0.068 nan 8.300 nan 0.000 0.521 68 K N -0.490 119.670 120.400 -0.401 0.000 2.103 68 K HA -0.079 4.256 4.320 0.026 0.000 0.204 68 K C 2.000 178.494 176.600 -0.176 0.000 1.052 68 K CA 1.653 57.852 56.287 -0.147 0.000 0.945 68 K CB -0.415 32.084 32.500 -0.003 0.000 0.722 68 K HN 0.148 nan 8.250 nan 0.000 0.443 69 T N 1.387 115.813 114.554 -0.213 0.000 2.777 69 T HA -0.069 4.296 4.350 0.026 0.000 0.266 69 T C 1.539 176.102 174.700 -0.229 0.000 1.040 69 T CA 1.056 63.047 62.100 -0.181 0.000 1.141 69 T CB -0.183 68.584 68.868 -0.168 0.000 0.868 69 T HN 0.170 nan 8.240 nan 0.000 0.444 70 N N 0.939 119.426 118.700 -0.356 0.000 2.166 70 N HA -0.072 4.683 4.740 0.026 0.000 0.186 70 N C 2.050 177.181 175.510 -0.631 0.000 1.019 70 N CA 1.220 54.007 53.050 -0.439 0.000 0.856 70 N CB -0.737 37.318 38.487 -0.720 0.000 0.993 70 N HN 0.335 nan 8.380 nan 0.000 0.426 71 T N 1.880 115.973 114.554 -0.769 0.000 2.699 71 T HA -0.139 4.227 4.350 0.026 0.000 0.268 71 T C 1.786 176.409 174.700 -0.129 0.000 1.036 71 T CA 1.166 63.007 62.100 -0.432 0.000 1.147 71 T CB -0.074 68.757 68.868 -0.062 0.000 0.862 71 T HN 0.278 nan 8.240 nan 0.000 0.446 72 Q N 0.542 120.275 119.800 -0.110 0.000 2.083 72 Q HA -0.012 4.343 4.340 0.026 0.000 0.198 72 Q C 2.662 178.636 176.000 -0.043 0.000 0.969 72 Q CA 1.321 57.095 55.803 -0.048 0.000 0.838 72 Q CB -1.116 27.592 28.738 -0.050 0.000 0.900 72 Q HN 0.493 nan 8.270 nan 0.000 0.436 73 T N 0.738 115.249 114.554 -0.071 0.000 2.746 73 T HA -0.134 4.231 4.350 0.026 0.000 0.267 73 T C 1.595 176.222 174.700 -0.122 0.000 1.039 73 T CA 1.202 63.242 62.100 -0.099 0.000 1.142 73 T CB -0.377 68.408 68.868 -0.138 0.000 0.866 73 T HN 0.241 nan 8.240 nan 0.000 0.444 74 Y N 1.348 121.608 120.300 -0.067 0.000 2.421 74 Y HA 0.050 4.616 4.550 0.026 0.000 0.292 74 Y C 2.536 178.469 175.900 0.054 0.000 1.136 74 Y CA 0.467 58.594 58.100 0.044 0.000 1.255 74 Y CB -0.235 38.314 38.460 0.149 0.000 0.991 74 Y HN 0.090 nan 8.280 nan 0.000 0.552 75 R N -0.213 120.362 120.500 0.125 0.000 2.090 75 R HA -0.139 4.216 4.340 0.026 0.000 0.228 75 R C 2.146 178.459 176.300 0.022 0.000 1.110 75 R CA 1.310 57.463 56.100 0.088 0.000 0.973 75 R CB -0.194 30.146 30.300 0.067 0.000 0.869 75 R HN 0.399 nan 8.270 nan 0.000 0.440 76 E N 0.519 120.708 120.200 -0.018 0.000 2.072 76 E HA -0.143 4.222 4.350 0.026 0.000 0.191 76 E C 1.614 178.158 176.600 -0.093 0.000 0.985 76 E CA 1.331 57.698 56.400 -0.055 0.000 0.801 76 E CB 0.151 29.814 29.700 -0.062 0.000 0.750 76 E HN 0.145 nan 8.360 nan 0.000 0.452 77 S N 0.727 116.364 115.700 -0.106 0.000 2.382 77 S HA -0.118 4.367 4.470 0.026 0.000 0.228 77 S C 1.948 176.451 174.600 -0.161 0.000 1.027 77 S CA 0.802 58.912 58.200 -0.150 0.000 0.991 77 S CB -0.178 62.915 63.200 -0.178 0.000 0.823 77 S HN 0.267 nan 8.310 nan 0.000 0.469 78 L N 0.899 122.093 121.223 -0.047 0.000 2.093 78 L HA -0.077 4.278 4.340 0.026 0.000 0.208 78 L C 2.711 179.529 176.870 -0.086 0.000 1.085 78 L CA 1.144 55.980 54.840 -0.007 0.000 0.755 78 L CB -0.343 41.786 42.059 0.117 0.000 0.904 78 L HN 0.222 nan 8.230 nan 0.000 0.435 79 R N -0.137 120.308 120.500 -0.092 0.000 2.092 79 R HA -0.125 4.230 4.340 0.026 0.000 0.231 79 R C 1.987 178.144 176.300 -0.237 0.000 1.119 79 R CA 1.620 57.652 56.100 -0.114 0.000 0.970 79 R CB -0.494 29.759 30.300 -0.079 0.000 0.864 79 R HN 0.550 nan 8.270 nan 0.000 0.440 80 N N 0.420 118.916 118.700 -0.341 0.000 2.058 80 N HA -0.158 4.597 4.740 0.026 0.000 0.191 80 N C 1.646 176.507 175.510 -1.081 0.000 1.037 80 N CA 0.802 53.465 53.050 -0.645 0.000 0.848 80 N CB -0.085 38.047 38.487 -0.592 0.000 1.021 80 N HN -0.011 nan 8.380 nan 0.000 0.422 81 L N 1.442 122.156 121.223 -0.848 0.000 2.083 81 L HA -0.099 4.256 4.340 0.026 0.000 0.209 81 L C 2.398 179.033 176.870 -0.393 0.000 1.083 81 L CA 1.256 55.639 54.840 -0.761 0.000 0.752 81 L CB -0.517 40.971 42.059 -0.951 0.000 0.899 81 L HN 0.134 nan 8.230 nan 0.000 0.433 82 R N -0.490 119.840 120.500 -0.285 0.000 2.091 82 R HA -0.173 4.182 4.340 0.026 0.000 0.238 82 R C 2.184 178.433 176.300 -0.085 0.000 1.136 82 R CA 1.611 57.632 56.100 -0.131 0.000 0.959 82 R CB -0.645 29.597 30.300 -0.096 0.000 0.856 82 R HN 0.447 nan 8.270 nan 0.000 0.437 83 G N -0.439 108.252 108.800 -0.181 0.000 2.402 83 G HA2 -0.242 3.733 3.960 0.026 0.000 0.216 83 G HA3 -0.242 3.733 3.960 0.026 0.000 0.216 83 G C 0.923 175.811 174.900 -0.019 0.000 1.162 83 G CA 0.471 45.507 45.100 -0.106 0.000 0.777 83 G HN 0.319 nan 8.290 nan 0.000 0.539 84 Y N -0.368 119.826 120.300 -0.176 0.000 2.315 84 Y HA -0.015 4.550 4.550 0.026 0.000 0.288 84 Y C 1.741 177.405 175.900 -0.393 0.000 1.154 84 Y CA -0.088 57.819 58.100 -0.322 0.000 1.229 84 Y CB -0.610 37.560 38.460 -0.483 0.000 0.980 84 Y HN 0.324 nan 8.280 nan 0.000 0.540 85 Y N -0.258 120.099 120.300 0.096 0.000 2.507 85 Y HA 0.183 4.748 4.550 0.025 0.000 0.254 85 Y C 0.428 176.359 175.900 0.052 0.000 1.171 85 Y CA -0.752 57.397 58.100 0.082 0.000 1.238 85 Y CB -0.359 38.166 38.460 0.109 0.000 1.148 85 Y HN 0.083 nan 8.280 nan 0.000 0.525 86 N N 0.856 119.635 118.700 0.132 0.000 2.725 86 N HA -0.231 4.525 4.740 0.026 0.000 0.249 86 N C -0.574 174.993 175.510 0.094 0.000 1.103 86 N CA 0.782 53.884 53.050 0.088 0.000 0.707 86 N CB -1.333 37.202 38.487 0.080 0.000 1.043 86 N HN 0.544 nan 8.380 nan 0.000 0.553 87 Q N 0.099 119.957 119.800 0.098 0.000 2.306 87 Q HA 0.390 4.746 4.340 0.026 0.000 0.241 87 Q C 0.542 176.587 176.000 0.076 0.000 0.948 87 Q CA -0.278 55.578 55.803 0.089 0.000 0.886 87 Q CB 1.129 29.895 28.738 0.047 0.000 1.227 87 Q HN 0.232 nan 8.270 nan 0.000 0.457 88 S N 0.432 116.192 115.700 0.100 0.000 2.584 88 S HA -0.031 4.455 4.470 0.026 0.000 0.270 88 S C 0.542 175.202 174.600 0.101 0.000 1.346 88 S CA -0.150 58.102 58.200 0.086 0.000 1.018 88 S CB 0.532 63.780 63.200 0.080 0.000 0.899 88 S HN 0.618 nan 8.310 nan 0.000 0.542 89 E N 1.789 122.032 120.200 0.072 0.000 2.502 89 E HA 0.087 4.452 4.350 0.026 0.000 0.194 89 E C 1.559 178.204 176.600 0.075 0.000 1.062 89 E CA 0.423 56.866 56.400 0.071 0.000 0.867 89 E CB -0.018 29.709 29.700 0.044 0.000 0.888 89 E HN 0.684 nan 8.360 nan 0.000 0.510 90 A N 1.166 124.029 122.820 0.071 0.000 2.081 90 A HA 0.166 4.502 4.320 0.026 0.000 0.214 90 A C 1.343 178.951 177.584 0.040 0.000 1.158 90 A CA 0.556 52.622 52.037 0.049 0.000 0.724 90 A CB 0.086 19.107 19.000 0.035 0.000 0.826 90 A HN 0.203 nan 8.150 nan 0.000 0.463 91 G N -0.579 108.264 108.800 0.072 0.000 2.451 91 G HA2 0.468 4.444 3.960 0.026 0.000 0.303 91 G HA3 0.468 4.444 3.960 0.026 0.000 0.303 91 G C -0.387 174.446 174.900 -0.111 0.000 1.166 91 G CA -0.153 44.927 45.100 -0.033 0.000 0.884 91 G HN 0.155 nan 8.290 nan 0.000 0.514 92 S N 0.021 115.552 115.700 -0.282 0.000 2.508 92 S HA 0.552 5.038 4.470 0.026 0.000 0.284 92 S C -0.666 173.612 174.600 -0.538 0.000 1.192 92 S CA -0.373 57.689 58.200 -0.229 0.000 1.070 92 S CB 1.007 64.124 63.200 -0.138 0.000 1.004 92 S HN 0.661 nan 8.310 nan 0.000 0.493 93 H N 0.278 119.339 119.070 -0.014 0.000 2.907 93 H HA 0.677 5.248 4.556 0.025 0.000 0.361 93 H C -0.781 174.531 175.328 -0.027 0.000 1.194 93 H CA -0.707 55.291 56.048 -0.083 0.000 1.152 93 H CB 1.189 30.930 29.762 -0.035 0.000 1.867 93 H HN 0.420 nan 8.280 nan 0.000 0.561 94 I N 1.849 122.436 120.570 0.029 0.000 2.569 94 I HA 0.317 4.503 4.170 0.026 0.000 0.290 94 I C -0.877 175.353 176.117 0.190 0.000 1.088 94 I CA -0.448 60.908 61.300 0.093 0.000 1.047 94 I CB 2.083 40.098 38.000 0.025 0.000 1.237 94 I HN 0.271 nan 8.210 nan 0.000 0.421 95 I N 5.402 126.141 120.570 0.282 0.000 2.377 95 I HA 0.381 4.566 4.170 0.026 0.000 0.293 95 I C -0.529 175.765 176.117 0.295 0.000 0.987 95 I CA -0.424 61.080 61.300 0.340 0.000 1.185 95 I CB 1.754 39.993 38.000 0.398 0.000 1.341 95 I HN 0.527 nan 8.210 nan 0.000 0.455 96 Q N 5.739 125.708 119.800 0.281 0.000 2.375 96 Q HA 0.621 4.976 4.340 0.026 0.000 0.271 96 Q C -0.916 175.271 176.000 0.312 0.000 1.074 96 Q CA -0.900 55.058 55.803 0.258 0.000 0.808 96 Q CB 3.329 32.187 28.738 0.199 0.000 1.327 96 Q HN 0.469 nan 8.270 nan 0.000 0.441 97 R N 2.510 123.196 120.500 0.310 0.000 2.564 97 R HA 0.577 4.932 4.340 0.026 0.000 0.284 97 R C -1.595 174.802 176.300 0.162 0.000 1.031 97 R CA -0.330 55.952 56.100 0.302 0.000 0.904 97 R CB 1.376 31.926 30.300 0.416 0.000 1.199 97 R HN 0.629 nan 8.270 nan 0.000 0.443 98 M N 4.952 124.621 119.600 0.117 0.000 2.393 98 M HA 0.449 4.944 4.480 0.026 0.000 0.316 98 M C -1.491 174.825 176.300 0.026 0.000 1.087 98 M CA -0.903 54.319 55.300 -0.130 0.000 0.937 98 M CB 2.046 34.575 32.600 -0.120 0.000 1.668 98 M HN 0.664 nan 8.290 nan 0.000 0.438 99 Y N 0.201 120.394 120.300 -0.177 0.000 2.581 99 Y HA 0.953 5.518 4.550 0.025 0.000 0.337 99 Y C -0.633 175.323 175.900 0.093 0.000 1.108 99 Y CA -0.821 57.288 58.100 0.014 0.000 1.033 99 Y CB 1.469 39.948 38.460 0.032 0.000 1.318 99 Y HN 0.852 nan 8.280 nan 0.000 0.459 100 G N -0.249 108.784 108.800 0.388 0.000 2.317 100 G HA2 0.450 4.426 3.960 0.026 0.000 0.293 100 G HA3 0.450 4.426 3.960 0.026 0.000 0.293 100 G C -1.679 173.424 174.900 0.338 0.000 1.287 100 G CA -0.462 44.843 45.100 0.341 0.000 0.850 100 G HN 1.548 nan 8.290 nan 0.000 0.515 101 c N -0.617 118.142 118.600 0.265 0.000 2.634 101 c HA 0.895 5.480 4.570 0.026 0.000 0.313 101 c C -1.144 173.060 174.090 0.191 0.000 1.198 101 c CA -1.280 55.166 56.329 0.196 0.000 1.605 101 c CB 1.642 44.215 42.510 0.105 0.000 2.196 101 c HN 0.664 nan 8.230 nan 0.000 0.486 102 D N 1.768 122.265 120.400 0.161 0.000 2.256 102 D HA 0.678 5.333 4.640 0.026 0.000 0.246 102 D C -0.553 175.800 176.300 0.088 0.000 1.042 102 D CA -0.030 54.054 54.000 0.141 0.000 0.841 102 D CB 1.841 42.737 40.800 0.160 0.000 1.223 102 D HN 0.594 nan 8.370 nan 0.000 0.470 103 L N 0.994 122.271 121.223 0.089 0.000 2.334 103 L HA 0.595 4.951 4.340 0.026 0.000 0.276 103 L C 1.172 178.070 176.870 0.046 0.000 1.014 103 L CA -1.043 53.836 54.840 0.065 0.000 0.815 103 L CB 1.926 44.035 42.059 0.084 0.000 1.268 103 L HN 0.318 nan 8.230 nan 0.000 0.428 104 G N 1.083 109.898 108.800 0.026 0.000 2.599 104 G HA2 0.252 4.228 3.960 0.026 0.000 0.264 104 G HA3 0.252 4.228 3.960 0.026 0.000 0.264 104 G C -1.571 173.336 174.900 0.010 0.000 1.200 104 G CA -0.875 44.230 45.100 0.009 0.000 0.896 104 G HN 0.524 nan 8.290 nan 0.000 0.536 105 P HA -0.101 nan 4.420 nan 0.000 0.226 105 P C 0.691 178.001 177.300 0.018 0.000 1.146 105 P CA 1.368 64.464 63.100 -0.006 0.000 0.773 105 P CB 0.217 31.902 31.700 -0.024 0.000 0.772 106 D N -1.315 119.093 120.400 0.013 0.000 2.327 106 D HA 0.029 4.684 4.640 0.026 0.000 0.205 106 D C 1.495 177.804 176.300 0.014 0.000 0.989 106 D CA 1.097 55.103 54.000 0.011 0.000 0.873 106 D CB -0.463 40.337 40.800 0.001 0.000 0.955 106 D HN 0.252 nan 8.370 nan 0.000 0.515 107 G N 1.447 110.261 108.800 0.024 0.000 2.192 107 G HA2 -0.220 3.755 3.960 0.026 0.000 0.193 107 G HA3 -0.220 3.755 3.960 0.026 0.000 0.193 107 G C 0.246 175.149 174.900 0.006 0.000 0.999 107 G CA 0.002 45.114 45.100 0.020 0.000 0.659 107 G HN 0.682 nan 8.290 nan 0.000 0.503 108 R N -0.118 120.384 120.500 0.004 0.000 2.500 108 R HA 0.767 5.122 4.340 0.026 0.000 0.277 108 R C 0.276 176.577 176.300 0.001 0.000 1.026 108 R CA -0.951 55.147 56.100 -0.004 0.000 1.058 108 R CB 1.243 31.538 30.300 -0.008 0.000 1.078 108 R HN 0.423 nan 8.270 nan 0.000 0.509 109 L N 3.123 124.342 121.223 -0.007 0.000 2.534 109 L HA 0.006 4.362 4.340 0.026 0.000 0.271 109 L C 0.384 177.250 176.870 -0.006 0.000 1.178 109 L CA 0.159 54.996 54.840 -0.004 0.000 0.907 109 L CB 0.659 42.707 42.059 -0.018 0.000 1.164 109 L HN 0.868 nan 8.230 nan 0.000 0.482 110 L N 5.264 126.490 121.223 0.004 0.000 2.130 110 L HA 0.320 4.675 4.340 0.026 0.000 0.200 110 L C 0.847 177.704 176.870 -0.023 0.000 1.075 110 L CA 1.164 56.003 54.840 -0.002 0.000 0.768 110 L CB -0.190 41.879 42.059 0.016 0.000 0.933 110 L HN 0.941 nan 8.230 nan 0.000 0.451 111 R N -2.373 118.107 120.500 -0.033 0.000 2.728 111 R HA 0.579 4.934 4.340 0.026 0.000 0.274 111 R C -0.869 175.337 176.300 -0.156 0.000 1.032 111 R CA -0.415 55.618 56.100 -0.110 0.000 0.866 111 R CB 0.238 30.443 30.300 -0.158 0.000 1.263 111 R HN -0.019 nan 8.270 nan 0.000 0.475 112 G N 0.287 108.950 108.800 -0.228 0.000 2.454 112 G HA2 0.659 4.634 3.960 0.026 0.000 0.329 112 G HA3 0.659 4.634 3.960 0.026 0.000 0.329 112 G C -1.224 173.464 174.900 -0.353 0.000 1.177 112 G CA -0.557 44.447 45.100 -0.160 0.000 0.951 112 G HN 0.540 nan 8.290 nan 0.000 0.485 113 H N -0.005 119.129 119.070 0.106 0.000 2.851 113 H HA 0.476 5.048 4.556 0.025 0.000 0.372 113 H C -1.625 173.809 175.328 0.176 0.000 1.158 113 H CA -0.520 55.597 56.048 0.114 0.000 1.159 113 H CB 3.135 32.954 29.762 0.095 0.000 1.757 113 H HN 0.529 nan 8.280 nan 0.000 0.546 114 D N 2.287 122.869 120.400 0.303 0.000 2.362 114 D HA 0.102 4.757 4.640 0.026 0.000 0.232 114 D C -1.097 175.413 176.300 0.350 0.000 1.329 114 D CA -0.295 53.895 54.000 0.317 0.000 0.944 114 D CB 0.895 41.852 40.800 0.263 0.000 1.471 114 D HN 0.524 nan 8.370 nan 0.000 0.533 115 Q N 0.922 120.914 119.800 0.321 0.000 2.353 115 Q HA 0.729 5.084 4.340 0.026 0.000 0.268 115 Q C -0.843 175.356 176.000 0.333 0.000 1.045 115 Q CA -0.848 55.146 55.803 0.318 0.000 0.811 115 Q CB 2.451 31.336 28.738 0.245 0.000 1.305 115 Q HN 0.172 nan 8.270 nan 0.000 0.447 116 S N 0.570 116.495 115.700 0.374 0.000 2.568 116 S HA 0.904 5.389 4.470 0.026 0.000 0.293 116 S C -1.292 173.530 174.600 0.370 0.000 1.089 116 S CA -0.726 57.708 58.200 0.390 0.000 0.945 116 S CB 1.822 65.306 63.200 0.474 0.000 1.077 116 S HN 0.675 nan 8.310 nan 0.000 0.485 117 A N 1.489 124.508 122.820 0.332 0.000 2.498 117 A HA 0.791 5.126 4.320 0.026 0.000 0.298 117 A C -2.132 175.637 177.584 0.307 0.000 1.075 117 A CA -0.537 51.687 52.037 0.311 0.000 0.714 117 A CB 1.265 20.400 19.000 0.226 0.000 1.299 117 A HN 0.755 nan 8.150 nan 0.000 0.407 118 Y N 1.109 121.482 120.300 0.122 0.000 2.338 118 Y HA 0.448 5.014 4.550 0.025 0.000 0.333 118 Y C -0.306 175.619 175.900 0.041 0.000 0.968 118 Y CA -0.973 57.145 58.100 0.030 0.000 1.123 118 Y CB 1.150 39.573 38.460 -0.062 0.000 1.165 118 Y HN 0.879 nan 8.280 nan 0.000 0.452 119 D N 4.478 124.673 120.400 -0.342 0.000 2.751 119 D HA -0.185 4.470 4.640 0.026 0.000 0.233 119 D C 1.181 177.416 176.300 -0.109 0.000 1.149 119 D CA 1.970 55.789 54.000 -0.302 0.000 0.682 119 D CB -1.178 39.346 40.800 -0.460 0.000 1.068 119 D HN 1.287 nan 8.370 nan 0.000 0.429 120 G N -0.807 107.982 108.800 -0.018 0.000 2.179 120 G HA2 -0.358 3.617 3.960 0.026 0.000 0.260 120 G HA3 -0.358 3.617 3.960 0.026 0.000 0.260 120 G C 0.252 175.185 174.900 0.055 0.000 0.977 120 G CA 0.722 45.836 45.100 0.023 0.000 0.641 120 G HN 0.477 nan 8.290 nan 0.000 0.533 121 K N 0.997 121.446 120.400 0.082 0.000 2.270 121 K HA 0.337 4.673 4.320 0.026 0.000 0.255 121 K C -0.536 176.180 176.600 0.194 0.000 0.936 121 K CA -0.963 55.394 56.287 0.117 0.000 0.809 121 K CB 1.326 33.886 32.500 0.099 0.000 1.131 121 K HN 0.136 nan 8.250 nan 0.000 0.427 122 D N 1.976 122.482 120.400 0.177 0.000 2.583 122 D HA -0.133 4.522 4.640 0.026 0.000 0.232 122 D C 0.031 176.497 176.300 0.278 0.000 1.128 122 D CA 1.079 55.207 54.000 0.212 0.000 0.859 122 D CB 0.566 41.460 40.800 0.157 0.000 1.169 122 D HN 0.545 nan 8.370 nan 0.000 0.481 123 Y N 3.156 123.559 120.300 0.171 0.000 2.583 123 Y HA 0.347 4.912 4.550 0.026 0.000 0.270 123 Y C 0.230 176.193 175.900 0.105 0.000 1.113 123 Y CA 0.099 58.294 58.100 0.159 0.000 1.307 123 Y CB 0.744 39.318 38.460 0.190 0.000 1.369 123 Y HN 0.412 nan 8.280 nan 0.000 0.506 124 I N 0.730 121.419 120.570 0.198 0.000 2.752 124 I HA 0.665 4.850 4.170 0.026 0.000 0.295 124 I C -1.865 174.454 176.117 0.337 0.000 1.219 124 I CA -0.991 60.375 61.300 0.111 0.000 1.030 124 I CB 2.045 39.983 38.000 -0.103 0.000 1.259 124 I HN 0.170 nan 8.210 nan 0.000 0.423 125 A N 6.153 129.209 122.820 0.394 0.000 2.486 125 A HA 0.666 5.002 4.320 0.026 0.000 0.300 125 A C -1.811 176.071 177.584 0.496 0.000 1.048 125 A CA -0.532 51.767 52.037 0.436 0.000 0.696 125 A CB 1.709 20.874 19.000 0.274 0.000 1.278 125 A HN 0.646 nan 8.150 nan 0.000 0.405 126 L N 2.169 123.601 121.223 0.348 0.000 2.319 126 L HA 0.317 4.673 4.340 0.026 0.000 0.280 126 L C 0.080 176.901 176.870 -0.083 0.000 1.099 126 L CA -0.129 54.622 54.840 -0.148 0.000 0.828 126 L CB 0.110 41.960 42.059 -0.348 0.000 1.150 126 L HN 0.706 nan 8.230 nan 0.000 0.442 127 N N 3.111 121.724 118.700 -0.145 0.000 2.326 127 N HA -0.046 4.709 4.740 0.026 0.000 0.239 127 N C 0.732 176.177 175.510 -0.108 0.000 1.301 127 N CA -0.003 53.000 53.050 -0.078 0.000 0.909 127 N CB 0.408 38.853 38.487 -0.070 0.000 1.156 127 N HN 0.732 nan 8.380 nan 0.000 0.462 128 E N 0.176 120.331 120.200 -0.076 0.000 2.267 128 E HA -0.218 4.147 4.350 0.026 0.000 0.197 128 E C 0.279 176.817 176.600 -0.102 0.000 0.998 128 E CA 1.172 57.515 56.400 -0.095 0.000 0.830 128 E CB 0.065 29.724 29.700 -0.069 0.000 0.751 128 E HN 0.554 nan 8.360 nan 0.000 0.491 129 D N 0.133 120.474 120.400 -0.098 0.000 2.348 129 D HA -0.176 4.479 4.640 0.026 0.000 0.216 129 D C 1.031 177.257 176.300 -0.123 0.000 0.970 129 D CA 0.406 54.349 54.000 -0.095 0.000 0.889 129 D CB -0.377 40.373 40.800 -0.083 0.000 0.912 129 D HN 0.360 nan 8.370 nan 0.000 0.524 130 L N -0.707 120.416 121.223 -0.166 0.000 4.001 130 L HA -0.260 4.095 4.340 0.026 0.000 0.413 130 L C 0.450 177.180 176.870 -0.233 0.000 1.185 130 L CA 0.614 55.332 54.840 -0.203 0.000 0.963 130 L CB -2.357 39.623 42.059 -0.132 0.000 1.976 130 L HN 0.115 nan 8.230 nan 0.000 0.939 131 S N -2.597 112.950 115.700 -0.254 0.000 2.691 131 S HA 0.147 4.633 4.470 0.026 0.000 0.258 131 S C 0.544 174.981 174.600 -0.272 0.000 1.078 131 S CA 0.363 58.434 58.200 -0.215 0.000 1.000 131 S CB 1.045 64.177 63.200 -0.114 0.000 0.942 131 S HN 0.594 nan 8.310 nan 0.000 0.521 132 S N 0.133 115.653 115.700 -0.301 0.000 2.648 132 S HA 0.809 5.295 4.470 0.026 0.000 0.305 132 S C -1.492 172.905 174.600 -0.338 0.000 1.094 132 S CA -0.847 57.219 58.200 -0.224 0.000 0.983 132 S CB 1.163 64.328 63.200 -0.060 0.000 1.101 132 S HN 0.392 nan 8.310 nan 0.000 0.514 133 W N -0.161 121.172 121.300 0.056 0.000 2.719 133 W HA 0.624 5.299 4.660 0.025 0.000 0.352 133 W C -0.521 176.015 176.519 0.028 0.000 1.085 133 W CA -0.650 56.735 57.345 0.066 0.000 1.187 133 W CB 1.906 31.420 29.460 0.091 0.000 1.417 133 W HN 0.552 nan 8.180 nan 0.000 0.557 134 T N 2.148 116.881 114.554 0.298 0.000 2.833 134 T HA 0.623 4.989 4.350 0.026 0.000 0.297 134 T C -0.464 174.295 174.700 0.099 0.000 1.015 134 T CA -0.456 61.734 62.100 0.150 0.000 0.963 134 T CB 0.632 69.569 68.868 0.115 0.000 0.955 134 T HN 0.497 nan 8.240 nan 0.000 0.449 135 A N 2.128 124.951 122.820 0.004 0.000 2.301 135 A HA 0.784 5.119 4.320 0.026 0.000 0.312 135 A C 1.349 178.871 177.584 -0.103 0.000 1.182 135 A CA -0.469 51.490 52.037 -0.130 0.000 0.826 135 A CB 0.576 19.444 19.000 -0.220 0.000 1.134 135 A HN 0.937 nan 8.150 nan 0.000 0.501 136 A N 1.895 124.638 122.820 -0.129 0.000 1.968 136 A HA 0.293 4.628 4.320 0.026 0.000 0.217 136 A C 0.653 178.217 177.584 -0.033 0.000 1.169 136 A CA 1.823 53.837 52.037 -0.039 0.000 0.638 136 A CB -0.388 18.628 19.000 0.026 0.000 0.812 136 A HN 0.960 nan 8.150 nan 0.000 0.446 137 D N -4.883 115.461 120.400 -0.092 0.000 2.759 137 D HA 0.255 4.910 4.640 0.026 0.000 0.321 137 D C 0.622 176.836 176.300 -0.142 0.000 1.267 137 D CA 0.263 54.230 54.000 -0.055 0.000 0.933 137 D CB -0.186 40.649 40.800 0.059 0.000 1.431 137 D HN -0.036 nan 8.370 nan 0.000 0.504 138 T N -3.171 111.311 114.554 -0.121 0.000 2.929 138 T HA 0.027 4.392 4.350 0.026 0.000 0.271 138 T C 1.757 176.277 174.700 -0.300 0.000 1.085 138 T CA 1.227 63.218 62.100 -0.182 0.000 1.125 138 T CB -0.546 68.242 68.868 -0.134 0.000 0.874 138 T HN 0.554 nan 8.240 nan 0.000 0.494 139 A N 1.869 124.486 122.820 -0.338 0.000 1.872 139 A HA 0.502 4.837 4.320 0.026 0.000 0.214 139 A C 2.808 180.075 177.584 -0.528 0.000 1.187 139 A CA 1.343 53.074 52.037 -0.510 0.000 0.614 139 A CB -1.352 17.201 19.000 -0.745 0.000 0.826 139 A HN 0.687 nan 8.150 nan 0.000 0.442 140 A N -0.722 121.748 122.820 -0.583 0.000 2.070 140 A HA -0.192 4.143 4.320 0.026 0.000 0.220 140 A C 2.038 179.242 177.584 -0.632 0.000 1.159 140 A CA 1.606 53.052 52.037 -0.985 0.000 0.656 140 A CB -0.524 17.769 19.000 -1.178 0.000 0.800 140 A HN 0.666 nan 8.150 nan 0.000 0.453 141 Q N -0.680 118.844 119.800 -0.459 0.000 2.167 141 Q HA -0.108 4.247 4.340 0.026 0.000 0.202 141 Q C 1.794 177.555 176.000 -0.398 0.000 0.970 141 Q CA 1.038 56.629 55.803 -0.353 0.000 0.855 141 Q CB -0.179 28.407 28.738 -0.254 0.000 0.911 141 Q HN 0.622 nan 8.270 nan 0.000 0.438 142 I N 0.169 120.428 120.570 -0.519 0.000 2.252 142 I HA -0.202 3.984 4.170 0.026 0.000 0.245 142 I C 2.085 177.885 176.117 -0.528 0.000 1.102 142 I CA 1.441 62.404 61.300 -0.562 0.000 1.385 142 I CB -1.409 36.032 38.000 -0.932 0.000 1.064 142 I HN 0.173 nan 8.210 nan 0.000 0.414 143 T N 0.472 114.663 114.554 -0.605 0.000 2.746 143 T HA -0.238 4.127 4.350 0.026 0.000 0.267 143 T C 1.878 176.039 174.700 -0.897 0.000 1.039 143 T CA 1.455 63.115 62.100 -0.734 0.000 1.142 143 T CB -0.205 68.212 68.868 -0.752 0.000 0.866 143 T HN 0.374 nan 8.240 nan 0.000 0.444 144 Q N 0.784 120.166 119.800 -0.695 0.000 2.061 144 Q HA -0.153 4.202 4.340 0.026 0.000 0.204 144 Q C 2.488 178.309 176.000 -0.298 0.000 0.984 144 Q CA 1.428 56.910 55.803 -0.535 0.000 0.846 144 Q CB -0.036 28.510 28.738 -0.320 0.000 0.902 144 Q HN 0.452 nan 8.270 nan 0.000 0.421 145 R N 0.255 120.609 120.500 -0.243 0.000 2.091 145 R HA -0.160 4.196 4.340 0.026 0.000 0.238 145 R C 2.450 178.696 176.300 -0.089 0.000 1.136 145 R CA 1.668 57.688 56.100 -0.132 0.000 0.959 145 R CB -0.245 29.971 30.300 -0.141 0.000 0.856 145 R HN 0.183 nan 8.270 nan 0.000 0.437 146 K N -0.145 120.167 120.400 -0.146 0.000 2.057 146 K HA -0.168 4.167 4.320 0.026 0.000 0.207 146 K C 1.608 178.294 176.600 0.143 0.000 1.049 146 K CA 1.318 57.584 56.287 -0.035 0.000 0.931 146 K CB 0.012 32.462 32.500 -0.083 0.000 0.714 146 K HN 0.172 nan 8.250 nan 0.000 0.440 147 W N 1.625 122.813 121.300 -0.186 0.000 2.518 147 W HA 0.006 4.682 4.660 0.027 0.000 0.273 147 W C 1.686 178.201 176.519 -0.006 0.000 1.247 147 W CA 0.454 57.697 57.345 -0.170 0.000 1.288 147 W CB -0.452 28.718 29.460 -0.483 0.000 1.107 147 W HN 0.243 nan 8.180 nan 0.000 0.586 148 E N 0.034 120.362 120.200 0.213 0.000 2.072 148 E HA -0.088 4.277 4.350 0.026 0.000 0.190 148 E C 2.338 179.024 176.600 0.142 0.000 0.982 148 E CA 1.268 57.801 56.400 0.221 0.000 0.803 148 E CB -0.384 29.415 29.700 0.165 0.000 0.755 148 E HN 0.091 nan 8.360 nan 0.000 0.453 149 A N 1.390 124.269 122.820 0.098 0.000 1.972 149 A HA -0.035 4.301 4.320 0.026 0.000 0.219 149 A C 2.240 179.867 177.584 0.071 0.000 1.169 149 A CA 1.536 53.612 52.037 0.066 0.000 0.635 149 A CB -0.309 18.715 19.000 0.041 0.000 0.810 149 A HN 0.254 nan 8.150 nan 0.000 0.446 150 A N -1.827 121.050 122.820 0.094 0.000 2.275 150 A HA 0.323 4.659 4.320 0.026 0.000 0.212 150 A C 0.850 178.472 177.584 0.064 0.000 1.201 150 A CA 0.003 52.081 52.037 0.068 0.000 0.843 150 A CB -0.089 18.950 19.000 0.065 0.000 0.873 150 A HN 0.304 nan 8.150 nan 0.000 0.492 151 R N -1.306 119.255 120.500 0.102 0.000 3.336 151 R HA -0.151 4.204 4.340 0.026 0.000 0.260 151 R C 0.804 177.160 176.300 0.093 0.000 1.032 151 R CA 0.815 56.976 56.100 0.101 0.000 0.693 151 R CB -2.865 27.468 30.300 0.056 0.000 1.134 151 R HN 0.376 nan 8.270 nan 0.000 0.433 152 V N -0.415 119.580 119.914 0.135 0.000 2.358 152 V HA -0.234 3.902 4.120 0.026 0.000 0.246 152 V C 2.608 178.802 176.094 0.165 0.000 1.047 152 V CA 2.193 64.526 62.300 0.055 0.000 1.035 152 V CB -0.438 31.285 31.823 -0.167 0.000 0.658 152 V HN 0.606 nan 8.190 nan 0.000 0.452 153 A N 0.128 123.151 122.820 0.338 0.000 1.948 153 A HA -0.286 4.049 4.320 0.026 0.000 0.220 153 A C 2.106 179.681 177.584 -0.015 0.000 1.177 153 A CA 2.207 54.280 52.037 0.061 0.000 0.636 153 A CB -0.510 18.412 19.000 -0.129 0.000 0.815 153 A HN 0.569 nan 8.150 nan 0.000 0.449 154 E N -0.196 120.018 120.200 0.023 0.000 2.150 154 E HA -0.171 4.194 4.350 0.026 0.000 0.193 154 E C 2.226 178.828 176.600 0.003 0.000 0.985 154 E CA 1.486 57.888 56.400 0.003 0.000 0.814 154 E CB -0.198 29.511 29.700 0.014 0.000 0.752 154 E HN 0.788 nan 8.360 nan 0.000 0.466 155 Q N -0.257 119.544 119.800 0.002 0.000 2.137 155 Q HA 0.018 4.373 4.340 0.026 0.000 0.198 155 Q C 2.035 178.037 176.000 0.004 0.000 0.960 155 Q CA 0.617 56.414 55.803 -0.009 0.000 0.847 155 Q CB 0.118 28.829 28.738 -0.044 0.000 0.915 155 Q HN 0.100 nan 8.270 nan 0.000 0.448 156 R N 0.684 121.178 120.500 -0.011 0.000 2.075 156 R HA -0.061 4.295 4.340 0.026 0.000 0.232 156 R C 2.153 178.491 176.300 0.064 0.000 1.126 156 R CA 0.976 57.080 56.100 0.006 0.000 0.963 156 R CB -0.440 29.849 30.300 -0.019 0.000 0.858 156 R HN 0.237 nan 8.270 nan 0.000 0.435 157 R N 0.906 121.409 120.500 0.005 0.000 2.081 157 R HA -0.070 4.285 4.340 0.026 0.000 0.235 157 R C 2.134 178.445 176.300 0.019 0.000 1.131 157 R CA 1.498 57.594 56.100 -0.007 0.000 0.960 157 R CB -0.224 30.050 30.300 -0.043 0.000 0.856 157 R HN 0.182 nan 8.270 nan 0.000 0.436 158 A N 0.217 123.057 122.820 0.033 0.000 1.908 158 A HA -0.237 4.098 4.320 0.026 0.000 0.218 158 A C 2.011 179.636 177.584 0.068 0.000 1.181 158 A CA 1.482 53.542 52.037 0.039 0.000 0.627 158 A CB -0.866 18.159 19.000 0.040 0.000 0.818 158 A HN 0.657 nan 8.150 nan 0.000 0.445 159 Y N 0.495 120.795 120.300 0.000 0.000 2.133 159 Y HA -0.107 4.457 4.550 0.025 0.000 0.287 159 Y C 1.923 177.864 175.900 0.068 0.000 1.134 159 Y CA 1.785 59.903 58.100 0.030 0.000 1.133 159 Y CB -0.431 38.027 38.460 -0.003 0.000 0.987 159 Y HN 0.189 nan 8.280 nan 0.000 0.502 160 L N 0.195 121.377 121.223 -0.069 0.000 2.079 160 L HA -0.212 4.143 4.340 0.026 0.000 0.210 160 L C 2.081 178.875 176.870 -0.127 0.000 1.081 160 L CA 1.921 56.689 54.840 -0.121 0.000 0.752 160 L CB -0.506 41.583 42.059 0.050 0.000 0.896 160 L HN 0.334 nan 8.230 nan 0.000 0.433 161 E N -0.715 119.436 120.200 -0.082 0.000 2.400 161 E HA 0.024 4.389 4.350 0.026 0.000 0.195 161 E C 1.697 178.254 176.600 -0.071 0.000 1.012 161 E CA 0.474 56.836 56.400 -0.064 0.000 0.875 161 E CB 0.250 29.925 29.700 -0.041 0.000 0.859 161 E HN 0.528 nan 8.360 nan 0.000 0.498 162 G N 1.006 109.753 108.800 -0.088 0.000 2.601 162 G HA2 0.042 4.017 3.960 0.026 0.000 0.214 162 G HA3 0.042 4.017 3.960 0.026 0.000 0.214 162 G C 1.245 176.100 174.900 -0.074 0.000 2.067 162 G CA -0.355 44.707 45.100 -0.062 0.000 0.774 162 G HN -0.027 nan 8.290 nan 0.000 0.729 163 L N 0.227 121.431 121.223 -0.032 0.000 2.051 163 L HA -0.221 4.134 4.340 0.026 0.000 0.214 163 L C 3.012 179.911 176.870 0.049 0.000 1.076 163 L CA 1.409 56.318 54.840 0.114 0.000 0.758 163 L CB -0.516 41.715 42.059 0.287 0.000 0.890 163 L HN 0.474 nan 8.230 nan 0.000 0.433 164 c N -0.588 117.769 118.600 -0.405 0.000 2.413 164 c HA -0.164 4.422 4.570 0.026 0.000 0.277 164 c C 2.794 176.873 174.090 -0.017 0.000 1.228 164 c CA 1.166 57.330 56.329 -0.276 0.000 1.731 164 c CB -0.498 41.711 42.510 -0.503 0.000 2.042 164 c HN 0.380 nan 8.230 nan 0.000 0.468 165 V N 0.614 120.488 119.914 -0.067 0.000 2.358 165 V HA -0.181 3.955 4.120 0.026 0.000 0.246 165 V C 2.356 178.413 176.094 -0.062 0.000 1.047 165 V CA 2.319 64.597 62.300 -0.036 0.000 1.035 165 V CB -0.831 30.963 31.823 -0.048 0.000 0.658 165 V HN 0.604 nan 8.190 nan 0.000 0.452 166 E N -0.942 119.205 120.200 -0.088 0.000 2.038 166 E HA -0.264 4.101 4.350 0.026 0.000 0.195 166 E C 2.047 178.466 176.600 -0.301 0.000 1.000 166 E CA 1.978 58.261 56.400 -0.195 0.000 0.803 166 E CB -0.244 29.317 29.700 -0.231 0.000 0.750 166 E HN 0.709 nan 8.360 nan 0.000 0.448 167 W N 0.610 121.780 121.300 -0.217 0.000 2.436 167 W HA -0.081 4.591 4.660 0.021 0.000 0.284 167 W C 2.162 178.251 176.519 -0.716 0.000 1.225 167 W CA 0.098 57.161 57.345 -0.470 0.000 1.271 167 W CB -0.318 28.968 29.460 -0.290 0.000 1.114 167 W HN 0.131 nan 8.180 nan 0.000 0.559 168 L N 1.209 122.378 121.223 -0.090 0.000 2.017 168 L HA -0.143 4.212 4.340 0.026 0.000 0.208 168 L C 2.294 179.087 176.870 -0.128 0.000 1.073 168 L CA 1.918 56.746 54.840 -0.020 0.000 0.745 168 L CB -0.896 41.214 42.059 0.085 0.000 0.894 168 L HN -0.070 nan 8.230 nan 0.000 0.432 169 R N -0.669 119.743 120.500 -0.146 0.000 2.096 169 R HA -0.180 4.175 4.340 0.026 0.000 0.235 169 R C 2.423 178.600 176.300 -0.204 0.000 1.127 169 R CA 1.530 57.535 56.100 -0.158 0.000 0.968 169 R CB -0.505 29.712 30.300 -0.139 0.000 0.861 169 R HN 0.448 nan 8.270 nan 0.000 0.440 170 R N 0.277 120.606 120.500 -0.286 0.000 2.066 170 R HA -0.158 4.197 4.340 0.026 0.000 0.232 170 R C 1.803 178.012 176.300 -0.151 0.000 1.131 170 R CA 1.468 57.403 56.100 -0.275 0.000 0.955 170 R CB -0.193 29.848 30.300 -0.431 0.000 0.851 170 R HN 0.157 nan 8.270 nan 0.000 0.432 171 Y N 1.072 121.303 120.300 -0.116 0.000 2.181 171 Y HA -0.155 4.409 4.550 0.024 0.000 0.288 171 Y C 2.212 177.779 175.900 -0.555 0.000 1.146 171 Y CA 0.834 58.749 58.100 -0.308 0.000 1.164 171 Y CB -0.756 37.487 38.460 -0.362 0.000 0.982 171 Y HN 0.044 nan 8.280 nan 0.000 0.515 172 L N -0.308 120.745 121.223 -0.284 0.000 2.079 172 L HA -0.228 4.127 4.340 0.026 0.000 0.210 172 L C 2.487 179.180 176.870 -0.296 0.000 1.081 172 L CA 1.817 56.434 54.840 -0.372 0.000 0.752 172 L CB -0.390 41.457 42.059 -0.354 0.000 0.896 172 L HN 0.154 nan 8.230 nan 0.000 0.433 173 E N 0.415 120.491 120.200 -0.207 0.000 2.046 173 E HA -0.165 4.200 4.350 0.026 0.000 0.190 173 E C 1.915 178.441 176.600 -0.124 0.000 0.982 173 E CA 1.226 57.539 56.400 -0.144 0.000 0.800 173 E CB -0.063 29.570 29.700 -0.111 0.000 0.756 173 E HN 0.280 nan 8.360 nan 0.000 0.449 174 N N -0.166 118.474 118.700 -0.101 0.000 2.223 174 N HA -0.062 4.693 4.740 0.026 0.000 0.185 174 N C 1.117 176.588 175.510 -0.066 0.000 1.016 174 N CA 1.464 54.504 53.050 -0.017 0.000 0.863 174 N CB -0.288 38.273 38.487 0.123 0.000 0.983 174 N HN 0.274 nan 8.380 nan 0.000 0.429 175 G N 0.587 109.178 108.800 -0.349 0.000 3.805 175 G HA2 0.044 4.019 3.960 0.026 0.000 0.290 175 G HA3 0.044 4.019 3.960 0.026 0.000 0.290 175 G C 1.105 175.794 174.900 -0.352 0.000 1.077 175 G CA -0.308 44.489 45.100 -0.504 0.000 0.852 175 G HN 0.332 nan 8.290 nan 0.000 0.531 176 K N 0.456 120.726 120.400 -0.218 0.000 2.152 176 K HA -0.121 4.214 4.320 0.026 0.000 0.206 176 K C 1.444 177.996 176.600 -0.079 0.000 1.048 176 K CA 1.374 57.573 56.287 -0.147 0.000 0.933 176 K CB -0.111 32.330 32.500 -0.099 0.000 0.721 176 K HN 0.332 nan 8.250 nan 0.000 0.447 177 E N 0.587 120.756 120.200 -0.051 0.000 2.333 177 E HA -0.124 4.241 4.350 0.026 0.000 0.198 177 E C 1.571 178.166 176.600 -0.009 0.000 1.007 177 E CA 1.685 58.078 56.400 -0.012 0.000 0.845 177 E CB 0.050 29.755 29.700 0.008 0.000 0.766 177 E HN 0.746 nan 8.360 nan 0.000 0.507 178 T N -2.209 112.323 114.554 -0.037 0.000 3.138 178 T HA 0.112 4.478 4.350 0.026 0.000 0.245 178 T C 1.967 176.634 174.700 -0.056 0.000 0.982 178 T CA -0.354 61.718 62.100 -0.047 0.000 1.134 178 T CB -0.461 68.397 68.868 -0.017 0.000 1.032 178 T HN -0.021 nan 8.240 nan 0.000 0.442 179 L N 0.936 122.097 121.223 -0.102 0.000 2.191 179 L HA 0.044 4.399 4.340 0.026 0.000 0.212 179 L C 2.245 179.167 176.870 0.087 0.000 1.103 179 L CA 1.295 56.113 54.840 -0.037 0.000 0.769 179 L CB -0.616 41.270 42.059 -0.288 0.000 0.908 179 L HN 0.364 nan 8.230 nan 0.000 0.438 180 Q N -0.171 119.644 119.800 0.024 0.000 2.201 180 Q HA 0.175 4.530 4.340 0.026 0.000 0.236 180 Q C 0.072 176.151 176.000 0.131 0.000 0.857 180 Q CA -0.097 55.768 55.803 0.103 0.000 1.025 180 Q CB 0.665 29.411 28.738 0.015 0.000 1.124 180 Q HN 0.241 nan 8.270 nan 0.000 0.473 181 R N 0.810 121.404 120.500 0.155 0.000 2.439 181 R HA 0.592 4.947 4.340 0.026 0.000 0.310 181 R C -1.435 175.025 176.300 0.266 0.000 0.955 181 R CA -0.241 55.953 56.100 0.157 0.000 0.853 181 R CB 1.267 31.626 30.300 0.097 0.000 1.171 181 R HN 0.080 nan 8.270 nan 0.000 0.449 182 A N 3.912 126.884 122.820 0.253 0.000 2.290 182 A HA 0.345 4.680 4.320 0.026 0.000 0.310 182 A C -0.991 176.787 177.584 0.323 0.000 1.202 182 A CA -0.685 51.554 52.037 0.336 0.000 0.837 182 A CB 0.794 19.928 19.000 0.224 0.000 1.139 182 A HN 0.721 nan 8.150 nan 0.000 0.509 183 D N 4.523 125.169 120.400 0.410 0.000 2.349 183 D HA 0.371 5.026 4.640 0.026 0.000 0.232 183 D C -2.444 174.027 176.300 0.285 0.000 1.071 183 D CA -1.025 53.154 54.000 0.300 0.000 0.832 183 D CB 1.638 42.599 40.800 0.267 0.000 1.086 183 D HN 0.335 nan 8.370 nan 0.000 0.504 184 P HA 0.137 nan 4.420 nan 0.000 0.269 184 P C -2.601 174.731 177.300 0.053 0.000 1.215 184 P CA -1.129 62.045 63.100 0.123 0.000 0.780 184 P CB 0.216 31.993 31.700 0.128 0.000 0.898 185 P HA 0.223 nan 4.420 nan 0.000 0.278 185 P C -0.552 176.811 177.300 0.106 0.000 1.238 185 P CA -0.206 62.936 63.100 0.071 0.000 0.794 185 P CB 0.868 32.461 31.700 -0.179 0.000 0.955 186 K N 1.459 121.965 120.400 0.176 0.000 2.258 186 K HA 0.389 4.725 4.320 0.026 0.000 0.284 186 K C 0.560 177.287 176.600 0.213 0.000 1.051 186 K CA -0.238 56.144 56.287 0.159 0.000 0.923 186 K CB 0.641 33.230 32.500 0.148 0.000 1.046 186 K HN 0.515 nan 8.250 nan 0.000 0.474 187 T N 0.110 114.776 114.554 0.188 0.000 2.908 187 T HA 0.526 4.892 4.350 0.026 0.000 0.290 187 T C -0.640 174.245 174.700 0.309 0.000 1.034 187 T CA -0.904 61.328 62.100 0.221 0.000 1.010 187 T CB 1.553 70.480 68.868 0.098 0.000 1.068 187 T HN 0.833 nan 8.240 nan 0.000 0.481 188 H N -1.235 117.944 119.070 0.181 0.000 3.005 188 H HA 0.520 5.092 4.556 0.025 0.000 0.311 188 H C -2.329 173.175 175.328 0.293 0.000 1.366 188 H CA -0.854 55.306 56.048 0.186 0.000 1.210 188 H CB 0.807 30.647 29.762 0.129 0.000 1.894 188 H HN 0.593 nan 8.280 nan 0.000 0.520 189 V N 2.418 122.504 119.914 0.288 0.000 2.448 189 V HA 0.420 4.555 4.120 0.026 0.000 0.295 189 V C 0.511 176.836 176.094 0.385 0.000 1.025 189 V CA -0.118 62.378 62.300 0.326 0.000 0.859 189 V CB 1.511 33.597 31.823 0.438 0.000 0.988 189 V HN 1.006 nan 8.190 nan 0.000 0.431 190 T N 0.794 115.515 114.554 0.278 0.000 2.945 190 T HA 0.548 4.913 4.350 0.026 0.000 0.286 190 T C -0.648 173.922 174.700 -0.217 0.000 1.025 190 T CA -0.629 61.539 62.100 0.113 0.000 1.039 190 T CB 1.829 70.786 68.868 0.148 0.000 1.068 190 T HN 0.711 nan 8.240 nan 0.000 0.497 191 H N 0.892 119.581 119.070 -0.636 0.000 2.609 191 H HA 0.300 4.871 4.556 0.026 0.000 0.344 191 H C -1.261 173.572 175.328 -0.826 0.000 1.040 191 H CA -0.576 54.944 56.048 -0.880 0.000 1.216 191 H CB 1.063 29.941 29.762 -1.473 0.000 1.529 191 H HN 0.754 nan 8.280 nan 0.000 0.519 192 H N 5.670 124.418 119.070 -0.537 0.000 2.991 192 H HA 0.233 4.805 4.556 0.026 0.000 0.304 192 H C -2.609 172.490 175.328 -0.382 0.000 1.040 192 H CA -1.804 54.056 56.048 -0.312 0.000 1.410 192 H CB 1.604 31.229 29.762 -0.227 0.000 1.529 192 H HN 0.423 nan 8.280 nan 0.000 0.509 193 P HA -0.085 nan 4.420 nan 0.000 0.267 193 P C 1.270 178.509 177.300 -0.102 0.000 1.205 193 P CA 0.094 63.114 63.100 -0.134 0.000 0.765 193 P CB 1.177 32.867 31.700 -0.016 0.000 0.828 194 V N 0.833 120.673 119.914 -0.123 0.000 3.379 194 V HA 0.210 4.345 4.120 0.026 0.000 0.249 194 V C 0.569 176.616 176.094 -0.079 0.000 1.184 194 V CA 1.252 63.494 62.300 -0.096 0.000 1.106 194 V CB -0.277 31.481 31.823 -0.108 0.000 0.826 194 V HN 0.619 nan 8.190 nan 0.000 0.465 195 S N -1.351 114.296 115.700 -0.089 0.000 2.757 195 S HA 0.392 4.877 4.470 0.026 0.000 0.285 195 S C -0.037 174.476 174.600 -0.146 0.000 1.196 195 S CA 0.128 58.272 58.200 -0.094 0.000 0.856 195 S CB 1.121 64.278 63.200 -0.072 0.000 1.212 195 S HN 0.055 nan 8.310 nan 0.000 0.516 196 D N 0.407 120.665 120.400 -0.236 0.000 2.218 196 D HA 0.011 4.666 4.640 0.026 0.000 0.204 196 D C 0.514 176.398 176.300 -0.693 0.000 0.976 196 D CA 1.391 55.102 54.000 -0.482 0.000 0.853 196 D CB -0.169 40.234 40.800 -0.662 0.000 0.939 196 D HN 0.608 nan 8.370 nan 0.000 0.481 197 H N -0.617 118.445 119.070 -0.013 0.000 2.750 197 H HA 0.403 4.975 4.556 0.026 0.000 0.252 197 H C -0.193 175.116 175.328 -0.032 0.000 1.176 197 H CA -0.105 55.936 56.048 -0.012 0.000 0.987 197 H CB 0.998 30.758 29.762 -0.004 0.000 1.810 197 H HN 0.123 nan 8.280 nan 0.000 0.630 198 E N 0.651 120.847 120.200 -0.006 0.000 2.343 198 E HA 0.716 5.081 4.350 0.026 0.000 0.278 198 E C -1.149 175.364 176.600 -0.145 0.000 0.910 198 E CA -0.845 55.515 56.400 -0.067 0.000 0.757 198 E CB 3.202 32.864 29.700 -0.065 0.000 1.218 198 E HN 0.248 nan 8.360 nan 0.000 0.435 199 A N 1.378 124.051 122.820 -0.244 0.000 2.539 199 A HA 0.684 5.020 4.320 0.026 0.000 0.296 199 A C -0.853 176.438 177.584 -0.490 0.000 1.073 199 A CA -0.628 51.157 52.037 -0.420 0.000 0.700 199 A CB 1.974 20.588 19.000 -0.643 0.000 1.296 199 A HN 0.385 nan 8.150 nan 0.000 0.405 200 T N 2.147 116.406 114.554 -0.492 0.000 2.767 200 T HA 0.531 4.897 4.350 0.026 0.000 0.288 200 T C -0.389 174.016 174.700 -0.492 0.000 0.963 200 T CA 0.019 61.876 62.100 -0.405 0.000 1.019 200 T CB 0.145 68.880 68.868 -0.221 0.000 0.923 200 T HN 0.405 nan 8.240 nan 0.000 0.468 201 L N 3.981 124.895 121.223 -0.514 0.000 2.280 201 L HA 0.558 4.914 4.340 0.026 0.000 0.287 201 L C 0.393 177.191 176.870 -0.119 0.000 1.023 201 L CA -0.704 53.883 54.840 -0.421 0.000 0.819 201 L CB 1.228 42.854 42.059 -0.721 0.000 1.212 201 L HN 0.413 nan 8.230 nan 0.000 0.420 202 R N 3.049 123.595 120.500 0.076 0.000 2.393 202 R HA 0.397 4.752 4.340 0.026 0.000 0.315 202 R C -1.169 175.253 176.300 0.203 0.000 0.952 202 R CA -0.432 55.726 56.100 0.096 0.000 0.842 202 R CB 1.548 31.726 30.300 -0.204 0.000 1.163 202 R HN 0.679 nan 8.270 nan 0.000 0.450 203 c N 6.684 125.433 118.600 0.249 0.000 2.285 203 c HA 0.514 5.099 4.570 0.026 0.000 0.335 203 c C -0.852 173.197 174.090 -0.069 0.000 1.267 203 c CA -0.610 55.744 56.329 0.041 0.000 1.762 203 c CB -0.661 41.669 42.510 -0.301 0.000 2.365 203 c HN 0.876 nan 8.230 nan 0.000 0.527 204 W N 4.101 125.334 121.300 -0.113 0.000 2.512 204 W HA 0.621 5.296 4.660 0.025 0.000 0.335 204 W C -0.040 176.503 176.519 0.040 0.000 1.088 204 W CA -0.409 56.914 57.345 -0.035 0.000 1.236 204 W CB 1.400 30.705 29.460 -0.259 0.000 1.307 204 W HN 0.885 nan 8.180 nan 0.000 0.567 205 A N 4.131 127.200 122.820 0.415 0.000 2.385 205 A HA 0.841 5.177 4.320 0.026 0.000 0.290 205 A C -1.484 176.455 177.584 0.591 0.000 1.094 205 A CA -0.561 51.669 52.037 0.322 0.000 0.729 205 A CB 0.527 19.543 19.000 0.026 0.000 1.194 205 A HN 0.663 nan 8.150 nan 0.000 0.442 206 L N 1.145 122.677 121.223 0.514 0.000 2.350 206 L HA 0.749 5.104 4.340 0.026 0.000 0.260 206 L C 1.206 178.277 176.870 0.334 0.000 1.015 206 L CA -0.406 54.692 54.840 0.429 0.000 0.821 206 L CB 2.062 44.308 42.059 0.313 0.000 1.370 206 L HN 1.254 nan 8.230 nan 0.000 0.416 207 G N 1.463 110.352 108.800 0.150 0.000 2.283 207 G HA2 -0.304 3.672 3.960 0.026 0.000 0.280 207 G HA3 -0.304 3.672 3.960 0.026 0.000 0.280 207 G C -0.285 174.697 174.900 0.138 0.000 1.029 207 G CA 0.744 45.892 45.100 0.081 0.000 0.840 207 G HN 0.529 nan 8.290 nan 0.000 0.505 208 F N -1.650 118.367 119.950 0.111 0.000 2.440 208 F HA 0.865 5.407 4.527 0.026 0.000 0.328 208 F C -0.216 175.786 175.800 0.336 0.000 1.070 208 F CA -2.840 55.197 58.000 0.062 0.000 1.011 208 F CB 1.193 40.002 39.000 -0.319 0.000 1.226 208 F HN 0.182 nan 8.300 nan 0.000 0.491 209 Y N 2.769 123.340 120.300 0.453 0.000 2.436 209 Y HA 0.472 5.038 4.550 0.026 0.000 0.327 209 Y C -2.949 173.273 175.900 0.537 0.000 1.138 209 Y CA -2.448 55.943 58.100 0.485 0.000 1.042 209 Y CB 2.224 40.879 38.460 0.325 0.000 1.302 209 Y HN 0.542 nan 8.280 nan 0.000 0.439 210 P HA 0.172 nan 4.420 nan 0.000 0.286 210 P C -0.060 177.207 177.300 -0.055 0.000 1.293 210 P CA 0.517 63.197 63.100 -0.700 0.000 0.770 210 P CB 0.917 32.259 31.700 -0.596 0.000 1.206 211 A N -0.950 121.607 122.820 -0.439 0.000 2.015 211 A HA -0.110 4.226 4.320 0.026 0.000 0.219 211 A C 1.159 178.732 177.584 -0.018 0.000 1.163 211 A CA 1.012 52.735 52.037 -0.523 0.000 0.646 211 A CB -1.119 17.120 19.000 -1.268 0.000 0.806 211 A HN 0.583 nan 8.150 nan 0.000 0.448 212 E N 0.089 120.240 120.200 -0.081 0.000 2.493 212 E HA 0.357 4.722 4.350 0.026 0.000 0.255 212 E C -0.540 176.070 176.600 0.017 0.000 0.999 212 E CA 0.498 56.860 56.400 -0.063 0.000 0.934 212 E CB -0.097 29.526 29.700 -0.130 0.000 0.940 212 E HN 0.425 nan 8.360 nan 0.000 0.473 213 I N 2.919 123.480 120.570 -0.014 0.000 2.882 213 I HA 0.309 4.494 4.170 0.026 0.000 0.298 213 I C -1.378 174.688 176.117 -0.085 0.000 1.462 213 I CA -0.393 60.872 61.300 -0.059 0.000 1.000 213 I CB 2.252 40.082 38.000 -0.283 0.000 1.340 213 I HN 0.425 nan 8.210 nan 0.000 0.462 214 T N 6.556 121.055 114.554 -0.091 0.000 2.809 214 T HA 0.592 4.957 4.350 0.026 0.000 0.284 214 T C -1.104 173.543 174.700 -0.088 0.000 0.992 214 T CA -0.312 61.743 62.100 -0.075 0.000 0.957 214 T CB 1.281 70.117 68.868 -0.053 0.000 0.942 214 T HN 0.257 nan 8.240 nan 0.000 0.439 215 L N 4.399 125.570 121.223 -0.088 0.000 2.349 215 L HA 0.722 5.077 4.340 0.026 0.000 0.278 215 L C 0.012 176.831 176.870 -0.086 0.000 0.996 215 L CA -0.039 54.736 54.840 -0.109 0.000 0.825 215 L CB 1.633 43.625 42.059 -0.112 0.000 1.243 215 L HN 0.880 nan 8.230 nan 0.000 0.412 216 T N -0.656 113.837 114.554 -0.103 0.000 2.900 216 T HA 0.580 4.945 4.350 0.026 0.000 0.303 216 T C -1.152 173.518 174.700 -0.049 0.000 1.142 216 T CA -0.705 61.370 62.100 -0.040 0.000 1.007 216 T CB 0.975 69.828 68.868 -0.024 0.000 1.156 216 T HN 0.382 nan 8.240 nan 0.000 0.490 217 W N 0.947 122.305 121.300 0.098 0.000 2.573 217 W HA 0.616 5.292 4.660 0.026 0.000 0.326 217 W C 0.167 176.752 176.519 0.109 0.000 1.049 217 W CA -0.574 56.866 57.345 0.159 0.000 1.220 217 W CB 1.988 31.554 29.460 0.177 0.000 1.373 217 W HN 0.647 nan 8.180 nan 0.000 0.507 218 Q N 2.632 122.711 119.800 0.464 0.000 2.377 218 Q HA 0.475 4.831 4.340 0.026 0.000 0.271 218 Q C -0.726 175.344 176.000 0.118 0.000 1.077 218 Q CA -1.210 54.710 55.803 0.195 0.000 0.820 218 Q CB 2.860 31.625 28.738 0.044 0.000 1.347 218 Q HN 0.340 nan 8.270 nan 0.000 0.444 219 R N 2.319 122.758 120.500 -0.101 0.000 2.388 219 R HA 0.153 4.508 4.340 0.026 0.000 0.314 219 R C -1.151 175.021 176.300 -0.213 0.000 0.959 219 R CA -0.110 55.734 56.100 -0.427 0.000 0.851 219 R CB 0.609 30.552 30.300 -0.595 0.000 1.168 219 R HN 0.718 nan 8.270 nan 0.000 0.472 220 D N 3.568 123.872 120.400 -0.160 0.000 2.772 220 D HA -0.176 4.480 4.640 0.026 0.000 0.233 220 D C 0.717 176.998 176.300 -0.033 0.000 1.143 220 D CA 1.798 55.755 54.000 -0.072 0.000 0.700 220 D CB -1.112 39.642 40.800 -0.077 0.000 1.076 220 D HN 1.081 nan 8.370 nan 0.000 0.430 221 G N -0.695 108.100 108.800 -0.007 0.000 2.162 221 G HA2 -0.347 3.629 3.960 0.026 0.000 0.260 221 G HA3 -0.347 3.629 3.960 0.026 0.000 0.260 221 G C 0.067 174.947 174.900 -0.033 0.000 0.976 221 G CA 0.568 45.668 45.100 0.000 0.000 0.655 221 G HN 0.432 nan 8.290 nan 0.000 0.533 222 E N 1.866 122.042 120.200 -0.041 0.000 2.129 222 E HA 0.427 4.792 4.350 0.026 0.000 0.268 222 E C 0.110 176.695 176.600 -0.024 0.000 0.900 222 E CA -0.643 55.734 56.400 -0.038 0.000 0.755 222 E CB 0.738 30.416 29.700 -0.036 0.000 1.117 222 E HN 0.428 nan 8.360 nan 0.000 0.410 223 D N 3.344 123.728 120.400 -0.026 0.000 2.423 223 D HA -0.073 4.582 4.640 0.026 0.000 0.238 223 D C -0.294 176.037 176.300 0.051 0.000 1.142 223 D CA -0.076 53.931 54.000 0.012 0.000 0.884 223 D CB 0.979 41.766 40.800 -0.020 0.000 1.199 223 D HN 0.255 nan 8.370 nan 0.000 0.438 224 Q N 1.923 121.793 119.800 0.117 0.000 2.640 224 Q HA 0.108 4.463 4.340 0.026 0.000 0.389 224 Q C 0.893 176.957 176.000 0.107 0.000 1.012 224 Q CA -0.246 55.629 55.803 0.119 0.000 1.060 224 Q CB 0.435 29.281 28.738 0.180 0.000 1.332 224 Q HN 0.550 nan 8.270 nan 0.000 0.418 225 T N 0.709 115.305 114.554 0.071 0.000 2.653 225 T HA -0.251 4.115 4.350 0.026 0.000 0.268 225 T C 1.666 176.395 174.700 0.047 0.000 1.035 225 T CA 1.923 64.055 62.100 0.054 0.000 1.154 225 T CB 0.164 69.048 68.868 0.027 0.000 0.862 225 T HN 0.287 nan 8.240 nan 0.000 0.441 226 Q N 0.996 120.819 119.800 0.039 0.000 2.297 226 Q HA -0.066 4.289 4.340 0.026 0.000 0.204 226 Q C 1.299 177.319 176.000 0.033 0.000 0.962 226 Q CA 1.271 57.092 55.803 0.029 0.000 0.879 226 Q CB -0.124 28.627 28.738 0.022 0.000 0.947 226 Q HN 0.471 nan 8.270 nan 0.000 0.462 227 D N -0.772 119.656 120.400 0.047 0.000 2.369 227 D HA 0.073 4.728 4.640 0.026 0.000 0.211 227 D C -0.394 175.935 176.300 0.047 0.000 1.077 227 D CA 0.193 54.217 54.000 0.040 0.000 0.842 227 D CB 0.551 41.378 40.800 0.045 0.000 0.947 227 D HN 0.072 nan 8.370 nan 0.000 0.509 228 T N 1.101 115.704 114.554 0.082 0.000 2.806 228 T HA 0.160 4.526 4.350 0.026 0.000 0.290 228 T C 0.090 174.848 174.700 0.097 0.000 0.966 228 T CA -0.428 61.748 62.100 0.125 0.000 1.060 228 T CB 2.233 71.226 68.868 0.210 0.000 0.927 228 T HN -0.027 nan 8.240 nan 0.000 0.485 229 E N 3.295 123.567 120.200 0.121 0.000 2.081 229 E HA 0.361 4.727 4.350 0.026 0.000 0.281 229 E C -1.236 175.395 176.600 0.053 0.000 0.986 229 E CA -0.714 55.740 56.400 0.089 0.000 0.796 229 E CB 0.443 30.237 29.700 0.157 0.000 1.085 229 E HN 0.300 nan 8.360 nan 0.000 0.398 230 L N 6.932 128.113 121.223 -0.070 0.000 2.316 230 L HA 0.283 4.639 4.340 0.026 0.000 0.280 230 L C -0.646 176.020 176.870 -0.339 0.000 1.006 230 L CA -0.820 53.917 54.840 -0.170 0.000 0.836 230 L CB 1.382 43.393 42.059 -0.080 0.000 1.221 230 L HN 0.441 nan 8.230 nan 0.000 0.418 231 V N 1.790 121.305 119.914 -0.665 0.000 3.003 231 V HA 0.428 4.564 4.120 0.026 0.000 0.305 231 V C 0.355 176.227 176.094 -0.370 0.000 1.078 231 V CA -0.760 61.150 62.300 -0.650 0.000 1.083 231 V CB 1.067 32.222 31.823 -1.112 0.000 1.039 231 V HN 0.917 nan 8.190 nan 0.000 0.481 232 E N 1.761 121.813 120.200 -0.247 0.000 2.384 232 E HA 0.123 4.488 4.350 0.026 0.000 0.266 232 E C -0.082 176.466 176.600 -0.087 0.000 1.012 232 E CA -0.376 55.944 56.400 -0.134 0.000 0.901 232 E CB 0.591 30.236 29.700 -0.091 0.000 0.967 232 E HN 0.884 nan 8.360 nan 0.000 0.435 233 T N 5.306 119.848 114.554 -0.021 0.000 2.908 233 T HA 0.047 4.412 4.350 0.026 0.000 0.301 233 T C 0.053 174.822 174.700 0.116 0.000 1.019 233 T CA 0.205 62.355 62.100 0.084 0.000 1.152 233 T CB 0.058 68.981 68.868 0.092 0.000 0.966 233 T HN 0.467 nan 8.240 nan 0.000 0.540 234 R N 3.540 124.144 120.500 0.174 0.000 2.750 234 R HA 0.594 4.949 4.340 0.026 0.000 0.281 234 R C -3.216 173.196 176.300 0.187 0.000 0.972 234 R CA -2.486 53.712 56.100 0.164 0.000 0.912 234 R CB 1.509 31.863 30.300 0.090 0.000 1.187 234 R HN 0.275 nan 8.270 nan 0.000 0.464 235 P HA 0.109 nan 4.420 nan 0.000 0.280 235 P C -0.181 177.012 177.300 -0.179 0.000 1.244 235 P CA -0.216 62.752 63.100 -0.220 0.000 0.784 235 P CB 1.807 33.415 31.700 -0.152 0.000 0.913 236 A N 3.038 125.695 122.820 -0.272 0.000 2.021 236 A HA 0.328 4.663 4.320 0.026 0.000 0.216 236 A C 1.636 179.145 177.584 -0.124 0.000 1.163 236 A CA 1.369 53.319 52.037 -0.145 0.000 0.676 236 A CB -1.139 17.776 19.000 -0.142 0.000 0.818 236 A HN 0.685 nan 8.150 nan 0.000 0.453 237 G N -0.126 108.571 108.800 -0.171 0.000 2.201 237 G HA2 -0.211 3.764 3.960 0.026 0.000 0.212 237 G HA3 -0.211 3.764 3.960 0.026 0.000 0.212 237 G C 0.102 174.935 174.900 -0.111 0.000 0.994 237 G CA 0.665 45.694 45.100 -0.119 0.000 0.644 237 G HN 0.822 nan 8.290 nan 0.000 0.508 238 D N -0.398 119.923 120.400 -0.131 0.000 2.593 238 D HA 0.352 5.008 4.640 0.026 0.000 0.241 238 D C 1.200 177.429 176.300 -0.118 0.000 1.257 238 D CA 0.307 54.247 54.000 -0.101 0.000 0.828 238 D CB -0.171 40.584 40.800 -0.075 0.000 1.049 238 D HN 1.108 nan 8.370 nan 0.000 0.490 239 R N -1.375 119.026 120.500 -0.165 0.000 3.415 239 R HA -0.228 4.128 4.340 0.026 0.000 0.433 239 R C -0.368 175.804 176.300 -0.214 0.000 0.524 239 R CA 1.689 57.700 56.100 -0.149 0.000 1.484 239 R CB -2.907 27.326 30.300 -0.112 0.000 2.053 239 R HN 0.321 nan 8.270 nan 0.000 0.346 240 T N -1.448 112.944 114.554 -0.269 0.000 2.824 240 T HA 0.699 5.065 4.350 0.026 0.000 0.277 240 T C 0.070 174.320 174.700 -0.749 0.000 0.975 240 T CA -0.395 61.541 62.100 -0.273 0.000 0.966 240 T CB 0.899 69.699 68.868 -0.114 0.000 1.054 240 T HN 0.204 nan 8.240 nan 0.000 0.533 241 F N -0.384 119.265 119.950 -0.502 0.000 2.618 241 F HA 0.611 5.153 4.527 0.025 0.000 0.332 241 F C 0.361 175.661 175.800 -0.833 0.000 1.061 241 F CA -1.024 56.581 58.000 -0.658 0.000 0.974 241 F CB 2.220 40.795 39.000 -0.709 0.000 1.310 241 F HN 0.582 nan 8.300 nan 0.000 0.491 242 Q N 0.888 120.629 119.800 -0.098 0.000 2.421 242 Q HA 0.646 5.002 4.340 0.026 0.000 0.280 242 Q C -1.471 174.772 176.000 0.404 0.000 1.085 242 Q CA -1.298 54.658 55.803 0.254 0.000 0.807 242 Q CB 3.796 32.704 28.738 0.283 0.000 1.405 242 Q HN 0.535 nan 8.270 nan 0.000 0.419 243 K N 1.562 122.254 120.400 0.487 0.000 2.578 243 K HA 0.489 4.825 4.320 0.026 0.000 0.269 243 K C -2.035 174.659 176.600 0.156 0.000 0.941 243 K CA -0.592 55.828 56.287 0.222 0.000 0.847 243 K CB 1.965 34.604 32.500 0.232 0.000 1.397 243 K HN 0.779 nan 8.250 nan 0.000 0.422 244 W N 1.040 122.235 121.300 -0.174 0.000 3.107 244 W HA 0.806 5.482 4.660 0.025 0.000 0.331 244 W C -1.957 174.425 176.519 -0.229 0.000 1.204 244 W CA -1.069 56.046 57.345 -0.382 0.000 1.184 244 W CB 1.350 30.202 29.460 -1.013 0.000 1.421 244 W HN 0.679 nan 8.180 nan 0.000 0.544 245 A N 1.559 124.567 122.820 0.313 0.000 2.374 245 A HA 0.895 5.231 4.320 0.026 0.000 0.305 245 A C -1.304 176.645 177.584 0.608 0.000 1.053 245 A CA -0.506 51.749 52.037 0.363 0.000 0.726 245 A CB 1.364 20.470 19.000 0.176 0.000 1.229 245 A HN 1.299 nan 8.150 nan 0.000 0.431 246 A N 0.930 124.074 122.820 0.539 0.000 2.413 246 A HA 0.875 5.210 4.320 0.026 0.000 0.307 246 A C -1.158 176.442 177.584 0.026 0.000 1.087 246 A CA -0.658 51.547 52.037 0.280 0.000 0.750 246 A CB 1.755 20.829 19.000 0.123 0.000 1.296 246 A HN 2.084 nan 8.150 nan 0.000 0.423 247 V N 1.818 121.527 119.914 -0.342 0.000 2.808 247 V HA 0.569 4.704 4.120 0.026 0.000 0.308 247 V C -1.199 174.617 176.094 -0.464 0.000 1.099 247 V CA -0.469 61.584 62.300 -0.411 0.000 0.920 247 V CB 2.177 33.623 31.823 -0.629 0.000 1.014 247 V HN 0.842 nan 8.190 nan 0.000 0.425 248 V N 7.081 126.807 119.914 -0.313 0.000 2.406 248 V HA 0.552 4.687 4.120 0.026 0.000 0.272 248 V C 0.139 176.030 176.094 -0.339 0.000 1.043 248 V CA 0.058 62.177 62.300 -0.301 0.000 0.915 248 V CB 1.311 33.028 31.823 -0.177 0.000 0.988 248 V HN 0.894 nan 8.190 nan 0.000 0.466 249 V N 3.964 123.618 119.914 -0.432 0.000 3.046 249 V HA 0.778 4.913 4.120 0.026 0.000 0.316 249 V C -2.882 173.099 176.094 -0.189 0.000 1.104 249 V CA -3.026 59.031 62.300 -0.406 0.000 1.006 249 V CB 2.189 33.494 31.823 -0.863 0.000 1.058 249 V HN 0.630 nan 8.190 nan 0.000 0.440 250 P HA 0.302 nan 4.420 nan 0.000 0.276 250 P C -0.297 177.025 177.300 0.036 0.000 1.235 250 P CA 0.214 63.324 63.100 0.016 0.000 0.772 250 P CB 0.688 32.423 31.700 0.059 0.000 0.871 251 S N 2.542 118.279 115.700 0.062 0.000 2.563 251 S HA 0.283 4.768 4.470 0.026 0.000 0.294 251 S C 1.626 176.300 174.600 0.122 0.000 1.279 251 S CA 1.090 59.349 58.200 0.099 0.000 1.069 251 S CB -0.548 62.730 63.200 0.130 0.000 0.828 251 S HN 0.918 nan 8.310 nan 0.000 0.497 252 G N 2.881 111.767 108.800 0.144 0.000 2.217 252 G HA2 -0.238 3.738 3.960 0.026 0.000 0.246 252 G HA3 -0.238 3.738 3.960 0.026 0.000 0.246 252 G C 0.293 175.280 174.900 0.145 0.000 0.990 252 G CA 0.234 45.418 45.100 0.140 0.000 0.627 252 G HN 0.673 nan 8.290 nan 0.000 0.522 253 E N 0.083 120.377 120.200 0.158 0.000 2.501 253 E HA 0.261 4.627 4.350 0.026 0.000 0.200 253 E C 1.607 178.384 176.600 0.295 0.000 1.016 253 E CA 0.058 56.577 56.400 0.199 0.000 0.921 253 E CB 0.202 30.026 29.700 0.205 0.000 1.034 253 E HN 0.538 nan 8.360 nan 0.000 0.468 254 E N 0.896 121.252 120.200 0.259 0.000 2.130 254 E HA -0.211 4.154 4.350 0.026 0.000 0.196 254 E C 1.636 178.470 176.600 0.390 0.000 0.998 254 E CA 0.996 57.575 56.400 0.299 0.000 0.806 254 E CB 0.065 30.009 29.700 0.407 0.000 0.738 254 E HN 0.102 nan 8.360 nan 0.000 0.459 255 Q N -0.024 119.960 119.800 0.307 0.000 2.488 255 Q HA -0.023 4.332 4.340 0.026 0.000 0.211 255 Q C 1.395 177.527 176.000 0.220 0.000 0.967 255 Q CA 0.718 56.669 55.803 0.247 0.000 0.926 255 Q CB 0.042 28.876 28.738 0.159 0.000 0.992 255 Q HN 0.286 nan 8.270 nan 0.000 0.506 256 R N -0.873 119.764 120.500 0.228 0.000 2.297 256 R HA 0.052 4.408 4.340 0.026 0.000 0.197 256 R C -0.197 176.094 176.300 -0.016 0.000 0.943 256 R CA 0.118 56.261 56.100 0.070 0.000 1.038 256 R CB 0.372 30.658 30.300 -0.023 0.000 0.957 256 R HN 0.111 nan 8.270 nan 0.000 0.484 257 Y N 0.129 120.534 120.300 0.175 0.000 2.360 257 Y HA 0.270 4.835 4.550 0.026 0.000 0.337 257 Y C 0.459 176.633 175.900 0.456 0.000 1.039 257 Y CA -0.794 57.469 58.100 0.271 0.000 1.109 257 Y CB 1.931 40.450 38.460 0.100 0.000 1.201 257 Y HN -0.135 nan 8.280 nan 0.000 0.458 258 T N -0.941 114.023 114.554 0.683 0.000 2.916 258 T HA 0.427 4.793 4.350 0.026 0.000 0.298 258 T C -1.096 173.805 174.700 0.336 0.000 1.031 258 T CA -0.834 61.550 62.100 0.474 0.000 0.993 258 T CB 0.987 70.035 68.868 0.300 0.000 1.045 258 T HN 0.779 nan 8.240 nan 0.000 0.454 259 c N 3.663 122.129 118.600 -0.224 0.000 2.330 259 c HA 0.713 5.298 4.570 0.026 0.000 0.344 259 c C -0.703 173.190 174.090 -0.328 0.000 1.273 259 c CA -0.218 55.735 56.329 -0.627 0.000 1.879 259 c CB -1.251 40.614 42.510 -1.075 0.000 2.376 259 c HN 1.013 nan 8.230 nan 0.000 0.534 260 H N 3.096 122.010 119.070 -0.260 0.000 2.481 260 H HA 0.610 5.181 4.556 0.026 0.000 0.333 260 H C -0.440 174.797 175.328 -0.151 0.000 1.066 260 H CA -0.346 55.615 56.048 -0.144 0.000 1.209 260 H CB 1.514 31.227 29.762 -0.082 0.000 1.445 260 H HN 0.494 nan 8.280 nan 0.000 0.488 261 V N 3.961 123.845 119.914 -0.049 0.000 2.487 261 V HA 0.356 4.492 4.120 0.026 0.000 0.298 261 V C -0.414 175.660 176.094 -0.033 0.000 1.028 261 V CA -0.838 61.421 62.300 -0.069 0.000 0.860 261 V CB 1.565 33.330 31.823 -0.097 0.000 0.991 261 V HN 0.742 nan 8.190 nan 0.000 0.427 262 Q N 3.096 122.875 119.800 -0.034 0.000 2.330 262 Q HA 0.692 5.048 4.340 0.026 0.000 0.269 262 Q C -1.285 174.721 176.000 0.010 0.000 1.022 262 Q CA -0.674 55.122 55.803 -0.012 0.000 0.796 262 Q CB 2.727 31.452 28.738 -0.022 0.000 1.271 262 Q HN 0.875 nan 8.270 nan 0.000 0.450 263 H N 0.043 119.062 119.070 -0.085 0.000 3.038 263 H HA 0.071 4.642 4.556 0.025 0.000 0.362 263 H C 0.045 175.353 175.328 -0.033 0.000 1.167 263 H CA -0.381 55.616 56.048 -0.086 0.000 1.197 263 H CB 1.680 31.372 29.762 -0.117 0.000 1.840 263 H HN 0.751 nan 8.280 nan 0.000 0.540 264 E N 2.405 122.263 120.200 -0.571 0.000 2.171 264 E HA -0.143 4.223 4.350 0.026 0.000 0.197 264 E C 1.385 177.941 176.600 -0.075 0.000 0.997 264 E CA 1.470 57.691 56.400 -0.297 0.000 0.810 264 E CB -0.254 29.241 29.700 -0.342 0.000 0.738 264 E HN 0.825 nan 8.360 nan 0.000 0.467 265 G N 0.309 109.183 108.800 0.122 0.000 2.848 265 G HA2 0.048 4.024 3.960 0.026 0.000 0.208 265 G HA3 0.048 4.024 3.960 0.026 0.000 0.208 265 G C 0.470 175.483 174.900 0.188 0.000 1.152 265 G CA -0.192 45.070 45.100 0.270 0.000 0.789 265 G HN 0.059 nan 8.290 nan 0.000 0.531 266 L N 0.527 121.837 121.223 0.146 0.000 2.272 266 L HA 0.294 4.649 4.340 0.026 0.000 0.289 266 L C -1.393 175.506 176.870 0.049 0.000 1.032 266 L CA -1.856 53.038 54.840 0.089 0.000 0.810 266 L CB 2.217 44.324 42.059 0.079 0.000 1.205 266 L HN -0.101 nan 8.230 nan 0.000 0.422 267 P HA -0.107 nan 4.420 nan 0.000 0.216 267 P C -0.588 176.723 177.300 0.018 0.000 1.150 267 P CA 1.422 64.538 63.100 0.027 0.000 0.843 267 P CB 0.258 31.974 31.700 0.027 0.000 0.787 268 K N -1.657 118.754 120.400 0.019 0.000 2.498 268 K HA 0.410 4.745 4.320 0.026 0.000 0.254 268 K C -2.844 173.763 176.600 0.012 0.000 0.933 268 K CA -2.316 53.978 56.287 0.013 0.000 0.806 268 K CB 1.559 34.065 32.500 0.011 0.000 1.301 268 K HN -0.275 nan 8.250 nan 0.000 0.432 269 P HA -0.017 nan 4.420 nan 0.000 0.266 269 P C -0.821 176.473 177.300 -0.009 0.000 1.193 269 P CA 0.127 63.232 63.100 0.008 0.000 0.770 269 P CB 0.473 32.188 31.700 0.024 0.000 0.836 270 L N 1.842 123.047 121.223 -0.031 0.000 2.344 270 L HA 0.480 4.836 4.340 0.026 0.000 0.272 270 L C 0.356 177.131 176.870 -0.160 0.000 1.035 270 L CA -0.272 54.528 54.840 -0.068 0.000 0.807 270 L CB 1.474 43.501 42.059 -0.053 0.000 1.237 270 L HN 0.277 nan 8.230 nan 0.000 0.442 271 T N 3.209 117.645 114.554 -0.196 0.000 2.847 271 T HA 0.620 4.985 4.350 0.026 0.000 0.291 271 T C -0.636 173.945 174.700 -0.197 0.000 0.998 271 T CA -0.409 61.477 62.100 -0.358 0.000 0.967 271 T CB 1.262 69.920 68.868 -0.350 0.000 0.954 271 T HN 0.089 nan 8.240 nan 0.000 0.441 272 L N 3.387 124.494 121.223 -0.192 0.000 2.323 272 L HA 0.805 5.160 4.340 0.026 0.000 0.265 272 L C 0.178 177.067 176.870 0.032 0.000 1.012 272 L CA -0.776 54.028 54.840 -0.060 0.000 0.820 272 L CB 1.766 43.798 42.059 -0.044 0.000 1.334 272 L HN 0.659 nan 8.230 nan 0.000 0.427 273 R N -0.287 120.299 120.500 0.144 0.000 2.764 273 R HA 0.450 4.806 4.340 0.026 0.000 0.270 273 R C -1.754 174.752 176.300 0.345 0.000 1.014 273 R CA -0.878 55.395 56.100 0.289 0.000 0.904 273 R CB 0.898 31.329 30.300 0.218 0.000 1.236 273 R HN 0.472 nan 8.270 nan 0.000 0.466 274 W N 2.546 123.985 121.300 0.232 0.000 2.253 274 W HA 0.184 4.859 4.660 0.025 0.000 0.322 274 W C -0.826 175.755 176.519 0.104 0.000 1.342 274 W CA -0.168 57.283 57.345 0.176 0.000 1.218 274 W CB 0.759 30.326 29.460 0.179 0.000 1.205 274 W HN 0.607 nan 8.180 nan 0.000 0.551 275 E N 7.291 127.271 120.200 -0.368 0.000 2.256 275 E HA 0.201 4.566 4.350 0.026 0.000 0.243 275 E C -1.804 174.302 176.600 -0.822 0.000 0.925 275 E CA -1.642 54.465 56.400 -0.488 0.000 0.748 275 E CB 0.540 30.134 29.700 -0.177 0.000 1.206 275 E HN 0.269 nan 8.360 nan 0.000 0.428 276 P HA 0.000 nan 4.420 nan 0.000 0.216 276 P CA 0.000 62.461 63.100 -1.065 0.000 0.800 276 P CB 0.000 31.088 31.700 -1.020 0.000 0.726