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 1r3d_1_A DATA FIRST_RESID 0 DATA SEQUENCE SLLSNQLHFA KPTARTPLVV LVHGLLGSGA DWQPVLSHLA RTQCAALTLD DATA SEQUENCE LPGHGTNPXX XXXXXAEAVE XIEQTVQAHV TSEVPVILVG YSLGGRLIXH DATA SEQUENCE GLAQGAFSRL NLRGAIIEGG HFGLQENEEK AARWQHDQQW AQRFSQQPIE DATA SEQUENCE HVLSDWYQQA VFSSLNHEQR QTLIAQRSAN LGSSVAHXLL ATSLAKQPYL DATA SEQUENCE LPALQALKLP IHYVCGEQDS KFQQLAESSG LSYSQVAQAG HNVHHEQPQA DATA SEQUENCE FAKIVQAXIH SIID 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 0 S HA 0.000 nan 4.470 nan 0.000 0.327 0 S C 0.000 174.617 174.600 0.028 0.000 1.055 0 S CA 0.000 58.212 58.200 0.020 0.000 1.107 0 S CB 0.000 63.212 63.200 0.021 0.000 0.593 1 L N 3.931 125.175 121.223 0.034 0.000 2.303 1 L HA 0.657 4.994 4.340 -0.006 0.000 0.266 1 L C -0.121 176.782 176.870 0.055 0.000 1.011 1 L CA -1.196 53.673 54.840 0.048 0.000 0.818 1 L CB 1.159 43.251 42.059 0.053 0.000 1.326 1 L HN 0.516 nan 8.230 nan 0.000 0.435 2 L N 0.482 121.745 121.223 0.066 0.000 2.467 2 L HA 0.116 4.452 4.340 -0.006 0.000 0.270 2 L C 0.593 177.507 176.870 0.074 0.000 1.205 2 L CA -0.082 54.802 54.840 0.072 0.000 0.828 2 L CB 0.524 42.629 42.059 0.076 0.000 1.101 2 L HN 0.626 nan 8.230 nan 0.000 0.479 3 S N 1.793 117.538 115.700 0.075 0.000 2.558 3 S HA 0.162 4.629 4.470 -0.006 0.000 0.288 3 S C -0.219 174.424 174.600 0.072 0.000 1.318 3 S CA -0.309 57.932 58.200 0.069 0.000 1.056 3 S CB 0.045 63.285 63.200 0.067 0.000 0.853 3 S HN 0.781 nan 8.310 nan 0.000 0.505 4 N N 0.980 119.715 118.700 0.058 0.000 2.710 4 N HA 0.481 5.217 4.740 -0.006 0.000 0.257 4 N C -1.592 173.916 175.510 -0.003 0.000 1.327 4 N CA -0.970 52.101 53.050 0.036 0.000 0.861 4 N CB 1.347 39.872 38.487 0.062 0.000 1.532 4 N HN 0.598 nan 8.380 nan 0.000 0.499 5 Q N 0.803 120.559 119.800 -0.073 0.000 2.295 5 Q HA 0.491 4.828 4.340 -0.006 0.000 0.268 5 Q C -2.144 173.644 176.000 -0.353 0.000 1.010 5 Q CA -0.914 54.774 55.803 -0.191 0.000 0.856 5 Q CB 1.823 30.434 28.738 -0.211 0.000 1.349 5 Q HN 0.730 nan 8.270 nan 0.000 0.412 6 L N 4.241 125.244 121.223 -0.367 0.000 2.292 6 L HA 0.493 4.830 4.340 -0.006 0.000 0.284 6 L C -1.216 175.344 176.870 -0.516 0.000 1.065 6 L CA 0.110 54.745 54.840 -0.341 0.000 0.806 6 L CB 0.912 42.889 42.059 -0.136 0.000 1.175 6 L HN 0.675 nan 8.230 nan 0.000 0.431 7 H N 5.309 124.192 119.070 -0.311 0.000 2.622 7 H HA 0.442 4.994 4.556 -0.006 0.000 0.363 7 H C -0.030 175.067 175.328 -0.386 0.000 1.151 7 H CA -0.290 55.463 56.048 -0.492 0.000 1.184 7 H CB 1.486 30.651 29.762 -0.996 0.000 1.643 7 H HN 0.723 nan 8.280 nan 0.000 0.531 8 F N -1.465 118.548 119.950 0.105 0.000 2.544 8 F HA -0.319 4.204 4.527 -0.006 0.000 0.702 8 F C 0.675 176.494 175.800 0.032 0.000 0.487 8 F CA 0.982 59.017 58.000 0.059 0.000 0.774 8 F CB -1.625 37.406 39.000 0.050 0.000 1.639 8 F HN 0.766 nan 8.300 nan 0.000 0.268 9 A N -0.547 122.407 122.820 0.224 0.000 2.601 9 A HA 0.565 4.881 4.320 -0.006 0.000 0.291 9 A C -0.480 177.155 177.584 0.086 0.000 1.075 9 A CA -0.381 51.736 52.037 0.133 0.000 0.671 9 A CB 1.172 20.250 19.000 0.129 0.000 1.277 9 A HN 0.361 nan 8.150 nan 0.000 0.417 10 K N 1.215 121.653 120.400 0.063 0.000 2.447 10 K HA 0.323 4.639 4.320 -0.006 0.000 0.281 10 K C -2.344 174.286 176.600 0.051 0.000 1.031 10 K CA -1.097 55.221 56.287 0.051 0.000 1.019 10 K CB 0.173 32.696 32.500 0.038 0.000 0.918 10 K HN 0.347 nan 8.250 nan 0.000 0.476 11 P HA 0.055 nan 4.420 nan 0.000 0.271 11 P C -0.885 176.435 177.300 0.034 0.000 1.220 11 P CA -0.171 62.954 63.100 0.042 0.000 0.768 11 P CB 1.245 32.971 31.700 0.043 0.000 0.848 12 T N -1.643 112.929 114.554 0.028 0.000 2.754 12 T HA 0.599 4.946 4.350 -0.006 0.000 0.296 12 T C 1.047 175.758 174.700 0.018 0.000 1.205 12 T CA -0.228 61.885 62.100 0.022 0.000 1.009 12 T CB 0.850 69.731 68.868 0.021 0.000 1.368 12 T HN 0.089 nan 8.240 nan 0.000 0.509 13 A N 0.319 123.148 122.820 0.015 0.000 2.024 13 A HA -0.031 4.285 4.320 -0.006 0.000 0.220 13 A C 2.186 179.777 177.584 0.012 0.000 1.164 13 A CA 1.075 53.120 52.037 0.012 0.000 0.643 13 A CB -0.677 18.329 19.000 0.011 0.000 0.806 13 A HN 0.665 nan 8.150 nan 0.000 0.451 14 R N -0.920 119.588 120.500 0.014 0.000 2.290 14 R HA 0.081 4.418 4.340 -0.006 0.000 0.197 14 R C -0.398 175.913 176.300 0.019 0.000 0.913 14 R CA 0.538 56.646 56.100 0.015 0.000 1.040 14 R CB -0.019 30.289 30.300 0.013 0.000 0.992 14 R HN 0.344 nan 8.270 nan 0.000 0.500 15 T N 3.216 117.784 114.554 0.022 0.000 3.068 15 T HA 0.303 4.650 4.350 -0.006 0.000 0.364 15 T C -2.719 171.997 174.700 0.028 0.000 1.161 15 T CA -1.432 60.686 62.100 0.030 0.000 1.155 15 T CB 2.480 71.371 68.868 0.038 0.000 1.060 15 T HN -0.109 nan 8.240 nan 0.000 0.513 16 P HA 0.244 nan 4.420 nan 0.000 0.272 16 P C -0.584 176.721 177.300 0.008 0.000 1.223 16 P CA -0.802 62.303 63.100 0.007 0.000 0.784 16 P CB 0.598 32.295 31.700 -0.004 0.000 0.923 17 L N 3.676 124.893 121.223 -0.010 0.000 2.264 17 L HA 0.282 4.618 4.340 -0.006 0.000 0.289 17 L C -0.867 175.965 176.870 -0.064 0.000 1.044 17 L CA -0.290 54.533 54.840 -0.029 0.000 0.807 17 L CB 0.791 42.830 42.059 -0.034 0.000 1.192 17 L HN 0.028 nan 8.230 nan 0.000 0.425 18 V N 6.481 126.350 119.914 -0.075 0.000 2.364 18 V HA 0.314 4.430 4.120 -0.006 0.000 0.272 18 V C -0.083 175.898 176.094 -0.188 0.000 1.036 18 V CA -0.603 61.624 62.300 -0.123 0.000 0.880 18 V CB 1.355 33.116 31.823 -0.103 0.000 0.991 18 V HN 0.506 nan 8.190 nan 0.000 0.460 19 V N 7.324 127.110 119.914 -0.213 0.000 2.407 19 V HA 0.433 4.550 4.120 -0.006 0.000 0.278 19 V C -0.068 175.816 176.094 -0.350 0.000 1.037 19 V CA -0.396 61.754 62.300 -0.250 0.000 0.900 19 V CB 1.372 33.069 31.823 -0.211 0.000 0.983 19 V HN 0.625 nan 8.190 nan 0.000 0.459 20 L N 5.790 126.730 121.223 -0.472 0.000 2.325 20 L HA 0.635 4.971 4.340 -0.006 0.000 0.281 20 L C -0.715 175.881 176.870 -0.457 0.000 1.004 20 L CA -0.587 53.742 54.840 -0.852 0.000 0.823 20 L CB 1.943 43.035 42.059 -1.612 0.000 1.236 20 L HN 0.366 nan 8.230 nan 0.000 0.415 21 V N 2.806 122.621 119.914 -0.165 0.000 2.376 21 V HA 0.290 4.406 4.120 -0.006 0.000 0.287 21 V C 0.189 176.487 176.094 0.341 0.000 1.015 21 V CA -0.798 61.542 62.300 0.067 0.000 0.834 21 V CB 0.987 32.788 31.823 -0.035 0.000 1.001 21 V HN 0.748 nan 8.190 nan 0.000 0.428 22 H N 3.211 122.533 119.070 0.419 0.000 2.430 22 H HA 0.638 5.190 4.556 -0.006 0.000 0.359 22 H C 0.247 175.670 175.328 0.157 0.000 1.672 22 H CA 0.069 56.270 56.048 0.256 0.000 1.445 22 H CB 1.403 31.201 29.762 0.060 0.000 1.642 22 H HN 0.637 nan 8.280 nan 0.000 0.593 23 G N -0.426 108.603 108.800 0.381 0.000 2.820 23 G HA2 0.377 4.334 3.960 -0.006 0.000 0.291 23 G HA3 0.377 4.334 3.960 -0.006 0.000 0.291 23 G C -0.803 174.215 174.900 0.197 0.000 1.323 23 G CA -1.036 44.171 45.100 0.179 0.000 1.055 23 G HN 0.586 nan 8.290 nan 0.000 0.520 24 L N -0.130 121.156 121.223 0.105 0.000 2.525 24 L HA 0.193 4.530 4.340 -0.006 0.000 0.278 24 L C 1.092 178.061 176.870 0.165 0.000 1.218 24 L CA 0.948 55.854 54.840 0.109 0.000 0.878 24 L CB -0.010 42.083 42.059 0.057 0.000 1.127 24 L HN 0.690 nan 8.230 nan 0.000 0.492 25 L N 2.345 123.728 121.223 0.267 0.000 4.610 25 L HA -0.215 4.121 4.340 -0.006 0.000 0.397 25 L C 1.002 177.970 176.870 0.164 0.000 0.806 25 L CA 0.751 55.649 54.840 0.097 0.000 2.169 25 L CB -2.232 39.746 42.059 -0.135 0.000 1.402 25 L HN 0.851 nan 8.230 nan 0.000 0.603 26 G N -0.457 108.447 108.800 0.174 0.000 2.510 26 G HA2 0.696 4.652 3.960 -0.006 0.000 0.280 26 G HA3 0.696 4.652 3.960 -0.006 0.000 0.280 26 G C 0.007 174.565 174.900 -0.571 0.000 1.386 26 G CA 0.568 45.623 45.100 -0.076 0.000 1.047 26 G HN 0.502 nan 8.290 nan 0.000 0.527 27 S N -3.695 111.522 115.700 -0.804 0.000 2.661 27 S HA 0.517 4.983 4.470 -0.006 0.000 0.268 27 S C 1.132 175.520 174.600 -0.353 0.000 1.162 27 S CA 0.377 58.071 58.200 -0.843 0.000 0.817 27 S CB 1.002 64.036 63.200 -0.277 0.000 1.141 27 S HN 1.370 nan 8.310 nan 0.000 0.477 28 G N 0.534 109.336 108.800 0.004 0.000 2.462 28 G HA2 0.069 4.026 3.960 -0.006 0.000 0.220 28 G HA3 0.069 4.026 3.960 -0.006 0.000 0.220 28 G C 1.412 176.409 174.900 0.161 0.000 1.121 28 G CA 1.012 46.256 45.100 0.240 0.000 0.758 28 G HN 1.388 nan 8.290 nan 0.000 0.559 29 A N 0.956 123.795 122.820 0.032 0.000 2.070 29 A HA -0.013 4.304 4.320 -0.006 0.000 0.220 29 A C 1.967 179.532 177.584 -0.032 0.000 1.159 29 A CA 1.798 53.844 52.037 0.015 0.000 0.656 29 A CB -0.257 18.737 19.000 -0.009 0.000 0.800 29 A HN 0.267 nan 8.150 nan 0.000 0.453 30 D N -0.944 119.371 120.400 -0.141 0.000 2.265 30 D HA -0.161 4.476 4.640 -0.006 0.000 0.208 30 D C 1.105 177.183 176.300 -0.370 0.000 0.977 30 D CA 0.890 54.748 54.000 -0.236 0.000 0.871 30 D CB -0.323 40.201 40.800 -0.460 0.000 0.925 30 D HN 0.822 nan 8.370 nan 0.000 0.485 31 W N 0.636 121.854 121.300 -0.136 0.000 3.256 31 W HA 0.067 4.724 4.660 -0.005 0.000 0.269 31 W C 2.247 178.702 176.519 -0.107 0.000 1.310 31 W CA -0.497 56.736 57.345 -0.187 0.000 1.673 31 W CB 0.035 29.355 29.460 -0.234 0.000 1.115 31 W HN -0.099 nan 8.180 nan 0.000 0.686 32 Q N 1.455 121.312 119.800 0.095 0.000 2.096 32 Q HA -0.166 4.171 4.340 -0.006 0.000 0.204 32 Q C -0.591 175.465 176.000 0.094 0.000 0.982 32 Q CA 2.047 57.890 55.803 0.067 0.000 0.850 32 Q CB -1.508 27.258 28.738 0.046 0.000 0.901 32 Q HN 0.078 nan 8.270 nan 0.000 0.422 33 P HA -0.143 nan 4.420 nan 0.000 0.215 33 P C 1.277 178.730 177.300 0.255 0.000 1.157 33 P CA 1.189 64.380 63.100 0.151 0.000 0.868 33 P CB -0.053 31.733 31.700 0.144 0.000 0.788 34 V N -0.542 119.529 119.914 0.262 0.000 2.343 34 V HA -0.228 3.889 4.120 -0.006 0.000 0.247 34 V C 2.441 178.710 176.094 0.291 0.000 1.051 34 V CA 1.650 64.147 62.300 0.329 0.000 1.036 34 V CB -1.222 30.837 31.823 0.392 0.000 0.654 34 V HN 0.069 nan 8.190 nan 0.000 0.451 35 L N -0.499 120.857 121.223 0.221 0.000 2.083 35 L HA -0.160 4.176 4.340 -0.006 0.000 0.209 35 L C 2.636 179.667 176.870 0.268 0.000 1.083 35 L CA 1.456 56.446 54.840 0.251 0.000 0.752 35 L CB -0.630 41.450 42.059 0.036 0.000 0.899 35 L HN 0.285 nan 8.230 nan 0.000 0.433 36 S N -1.303 114.476 115.700 0.132 0.000 2.374 36 S HA -0.205 4.261 4.470 -0.006 0.000 0.227 36 S C 1.870 176.404 174.600 -0.111 0.000 1.037 36 S CA 1.121 59.315 58.200 -0.011 0.000 1.024 36 S CB -0.349 62.775 63.200 -0.127 0.000 0.861 36 S HN 0.486 nan 8.310 nan 0.000 0.456 37 H N 0.045 119.159 119.070 0.074 0.000 2.436 37 H HA 0.179 4.732 4.556 -0.006 0.000 0.294 37 H C 2.014 177.343 175.328 0.002 0.000 1.048 37 H CA 0.672 56.745 56.048 0.041 0.000 1.353 37 H CB -0.234 29.566 29.762 0.063 0.000 1.414 37 H HN 0.299 nan 8.280 nan 0.000 0.536 38 L N 0.614 121.920 121.223 0.138 0.000 2.376 38 L HA -0.019 4.318 4.340 -0.006 0.000 0.219 38 L C 2.590 179.290 176.870 -0.283 0.000 1.133 38 L CA 0.392 55.245 54.840 0.022 0.000 0.816 38 L CB -0.283 41.880 42.059 0.173 0.000 0.933 38 L HN 0.180 nan 8.230 nan 0.000 0.449 39 A N 0.321 122.893 122.820 -0.413 0.000 2.032 39 A HA -0.240 4.076 4.320 -0.006 0.000 0.221 39 A C 2.113 179.403 177.584 -0.491 0.000 1.165 39 A CA 1.471 53.011 52.037 -0.829 0.000 0.645 39 A CB -0.342 18.436 19.000 -0.371 0.000 0.807 39 A HN 0.321 nan 8.150 nan 0.000 0.453 40 R N -0.210 120.139 120.500 -0.252 0.000 2.280 40 R HA 0.063 4.399 4.340 -0.006 0.000 0.207 40 R C 0.031 176.258 176.300 -0.121 0.000 1.043 40 R CA 0.862 56.876 56.100 -0.143 0.000 1.006 40 R CB -0.587 29.676 30.300 -0.062 0.000 0.885 40 R HN 0.372 nan 8.270 nan 0.000 0.467 41 T N 0.661 115.118 114.554 -0.160 0.000 2.795 41 T HA 0.152 4.499 4.350 -0.006 0.000 0.282 41 T C -0.403 174.234 174.700 -0.104 0.000 0.980 41 T CA -0.662 61.385 62.100 -0.089 0.000 1.012 41 T CB 1.703 70.514 68.868 -0.095 0.000 0.936 41 T HN 0.061 nan 8.240 nan 0.000 0.457 42 Q N 2.490 122.269 119.800 -0.035 0.000 2.257 42 Q HA 0.335 4.671 4.340 -0.006 0.000 0.273 42 Q C -0.286 175.720 176.000 0.010 0.000 1.153 42 Q CA -0.263 55.531 55.803 -0.016 0.000 0.922 42 Q CB -0.529 28.215 28.738 0.009 0.000 1.242 42 Q HN 0.910 nan 8.270 nan 0.000 0.409 43 C N 0.814 120.137 119.300 0.040 0.000 3.295 43 C HA 0.947 5.404 4.460 -0.006 0.000 0.341 43 C C -0.947 174.173 174.990 0.215 0.000 1.418 43 C CA -0.732 58.344 59.018 0.097 0.000 1.240 43 C CB 0.729 28.521 27.740 0.087 0.000 1.562 43 C HN 0.852 nan 8.230 nan 0.000 0.457 44 A N 0.500 123.422 122.820 0.169 0.000 2.337 44 A HA 1.009 5.325 4.320 -0.006 0.000 0.331 44 A C -0.176 177.453 177.584 0.074 0.000 1.137 44 A CA 0.169 52.301 52.037 0.158 0.000 0.807 44 A CB 1.166 20.208 19.000 0.071 0.000 1.250 44 A HN 2.605 nan 8.150 nan 0.000 0.468 45 A N 0.599 123.383 122.820 -0.060 0.000 2.401 45 A HA 0.731 5.047 4.320 -0.006 0.000 0.310 45 A C -1.427 176.078 177.584 -0.132 0.000 1.075 45 A CA -0.438 51.508 52.037 -0.152 0.000 0.746 45 A CB 1.336 20.158 19.000 -0.296 0.000 1.277 45 A HN 1.588 nan 8.150 nan 0.000 0.425 46 L N 2.069 123.191 121.223 -0.169 0.000 2.372 46 L HA 0.674 5.010 4.340 -0.006 0.000 0.274 46 L C 0.240 177.015 176.870 -0.157 0.000 0.988 46 L CA 0.193 54.919 54.840 -0.190 0.000 0.833 46 L CB 1.821 43.696 42.059 -0.308 0.000 1.236 46 L HN 0.849 nan 8.230 nan 0.000 0.410 47 T N 3.252 117.786 114.554 -0.034 0.000 2.902 47 T HA 0.802 5.149 4.350 -0.006 0.000 0.283 47 T C -0.259 174.460 174.700 0.033 0.000 1.009 47 T CA -0.737 61.364 62.100 0.001 0.000 1.051 47 T CB 1.258 70.210 68.868 0.140 0.000 0.999 47 T HN 0.515 nan 8.240 nan 0.000 0.474 48 L N 1.147 122.423 121.223 0.088 0.000 2.393 48 L HA 0.558 4.894 4.340 -0.006 0.000 0.260 48 L C -1.071 175.927 176.870 0.213 0.000 1.002 48 L CA -1.258 53.641 54.840 0.100 0.000 0.818 48 L CB 2.434 44.520 42.059 0.046 0.000 1.369 48 L HN 0.621 nan 8.230 nan 0.000 0.412 49 D N 2.189 122.708 120.400 0.199 0.000 2.217 49 D HA 0.496 5.133 4.640 -0.006 0.000 0.243 49 D C -0.168 176.285 176.300 0.255 0.000 1.054 49 D CA -0.302 53.889 54.000 0.319 0.000 0.838 49 D CB 2.232 43.155 40.800 0.205 0.000 1.162 49 D HN 0.227 nan 8.370 nan 0.000 0.472 50 L N 2.645 124.031 121.223 0.272 0.000 2.473 50 L HA 0.200 4.537 4.340 -0.006 0.000 0.268 50 L C -1.901 175.092 176.870 0.204 0.000 1.215 50 L CA -1.508 53.366 54.840 0.056 0.000 0.823 50 L CB 0.011 41.927 42.059 -0.238 0.000 1.099 50 L HN 0.076 nan 8.230 nan 0.000 0.483 51 P HA -0.033 nan 4.420 nan 0.000 0.263 51 P C 0.609 178.067 177.300 0.264 0.000 1.175 51 P CA 0.984 64.183 63.100 0.164 0.000 0.761 51 P CB 0.471 32.236 31.700 0.108 0.000 0.794 52 G N 0.870 109.759 108.800 0.149 0.000 2.184 52 G HA2 -0.227 3.729 3.960 -0.006 0.000 0.264 52 G HA3 -0.227 3.729 3.960 -0.006 0.000 0.264 52 G C -0.023 174.769 174.900 -0.180 0.000 0.975 52 G CA 0.108 45.212 45.100 0.007 0.000 0.642 52 G HN 0.671 nan 8.290 nan 0.000 0.536 53 H N -0.796 118.300 119.070 0.044 0.000 2.771 53 H HA 0.676 5.229 4.556 -0.005 0.000 0.367 53 H C 0.736 176.071 175.328 0.012 0.000 1.172 53 H CA 0.705 56.771 56.048 0.030 0.000 1.186 53 H CB 1.712 31.555 29.762 0.136 0.000 1.790 53 H HN 1.359 nan 8.280 nan 0.000 0.556 54 G N -0.462 108.381 108.800 0.072 0.000 2.660 54 G HA2 -0.224 3.732 3.960 -0.006 0.000 0.247 54 G HA3 -0.224 3.732 3.960 -0.006 0.000 0.247 54 G C 0.557 175.458 174.900 0.001 0.000 1.328 54 G CA -0.215 44.900 45.100 0.025 0.000 0.884 54 G HN 0.979 nan 8.290 nan 0.000 0.531 55 T N -2.187 112.368 114.554 0.002 0.000 3.380 55 T HA 0.273 4.620 4.350 -0.006 0.000 0.250 55 T C 0.942 175.643 174.700 0.001 0.000 1.082 55 T CA 1.061 63.158 62.100 -0.005 0.000 0.968 55 T CB -0.683 68.183 68.868 -0.004 0.000 1.027 55 T HN 1.444 nan 8.240 nan 0.000 0.575 56 N N -1.302 117.404 118.700 0.010 0.000 2.307 56 N HA 0.315 5.052 4.740 -0.006 0.000 0.248 56 N C -2.431 173.088 175.510 0.014 0.000 1.322 56 N CA -1.132 51.927 53.050 0.015 0.000 0.861 56 N CB -0.338 38.167 38.487 0.030 0.000 1.303 56 N HN 0.077 nan 8.380 nan 0.000 0.498 66 E N 1.250 121.453 120.200 0.005 0.000 2.016 66 E HA 0.133 4.479 4.350 -0.006 0.000 0.190 66 E C 2.061 178.673 176.600 0.020 0.000 0.985 66 E CA 2.098 58.505 56.400 0.011 0.000 0.802 66 E CB -0.344 29.363 29.700 0.011 0.000 0.762 66 E HN 0.658 nan 8.360 nan 0.000 0.448 67 A N 0.278 123.109 122.820 0.019 0.000 1.940 67 A HA -0.164 4.152 4.320 -0.006 0.000 0.219 67 A C 2.489 180.101 177.584 0.047 0.000 1.176 67 A CA 1.750 53.805 52.037 0.030 0.000 0.631 67 A CB -0.869 18.142 19.000 0.018 0.000 0.814 67 A HN 0.219 nan 8.150 nan 0.000 0.446 68 V N 0.228 120.168 119.914 0.044 0.000 2.295 68 V HA -0.188 3.929 4.120 -0.006 0.000 0.246 68 V C 1.406 177.528 176.094 0.048 0.000 1.049 68 V CA 1.532 63.872 62.300 0.067 0.000 1.024 68 V CB -0.807 31.040 31.823 0.041 0.000 0.648 68 V HN 0.616 nan 8.190 nan 0.000 0.447 72 E N 2.019 122.379 120.200 0.267 0.000 2.085 72 E HA -0.249 4.097 4.350 -0.006 0.000 0.194 72 E C 1.729 178.424 176.600 0.159 0.000 0.994 72 E CA 2.034 58.607 56.400 0.288 0.000 0.801 72 E CB 0.085 29.917 29.700 0.221 0.000 0.743 72 E HN 0.528 nan 8.360 nan 0.000 0.453 73 Q N -0.561 119.306 119.800 0.112 0.000 2.079 73 Q HA -0.092 4.244 4.340 -0.006 0.000 0.200 73 Q C 2.222 178.274 176.000 0.086 0.000 0.974 73 Q CA 1.996 57.846 55.803 0.080 0.000 0.840 73 Q CB -0.051 28.721 28.738 0.058 0.000 0.898 73 Q HN 0.252 nan 8.270 nan 0.000 0.430 74 T N 0.352 114.967 114.554 0.100 0.000 2.746 74 T HA -0.107 4.240 4.350 -0.006 0.000 0.267 74 T C 2.000 176.812 174.700 0.188 0.000 1.039 74 T CA 1.253 63.430 62.100 0.129 0.000 1.142 74 T CB -0.180 68.752 68.868 0.107 0.000 0.866 74 T HN 0.045 nan 8.240 nan 0.000 0.444 75 V N 1.360 121.349 119.914 0.125 0.000 2.307 75 V HA -0.160 3.957 4.120 -0.006 0.000 0.245 75 V C 2.649 178.818 176.094 0.125 0.000 1.045 75 V CA 1.595 63.956 62.300 0.102 0.000 1.024 75 V CB -0.716 31.124 31.823 0.027 0.000 0.651 75 V HN 0.326 nan 8.190 nan 0.000 0.449 76 Q N 0.779 120.640 119.800 0.102 0.000 2.181 76 Q HA -0.156 4.180 4.340 -0.006 0.000 0.205 76 Q C 2.035 178.065 176.000 0.050 0.000 0.980 76 Q CA 1.984 57.832 55.803 0.074 0.000 0.862 76 Q CB -0.625 28.153 28.738 0.067 0.000 0.905 76 Q HN 0.632 nan 8.270 nan 0.000 0.429 77 A N -1.021 121.824 122.820 0.043 0.000 2.172 77 A HA -0.140 4.176 4.320 -0.006 0.000 0.216 77 A C 1.157 178.619 177.584 -0.204 0.000 1.154 77 A CA 1.224 53.218 52.037 -0.072 0.000 0.701 77 A CB -0.449 18.489 19.000 -0.104 0.000 0.789 77 A HN 0.516 nan 8.150 nan 0.000 0.465 78 H N -1.554 117.515 119.070 -0.002 0.000 2.755 78 H HA 0.285 4.838 4.556 -0.006 0.000 0.273 78 H C 0.106 175.431 175.328 -0.006 0.000 1.055 78 H CA 0.841 56.884 56.048 -0.009 0.000 1.191 78 H CB 0.596 30.348 29.762 -0.017 0.000 1.536 78 H HN 0.424 nan 8.280 nan 0.000 0.529 79 V N -0.963 119.002 119.914 0.085 0.000 3.141 79 V HA 0.665 4.782 4.120 -0.006 0.000 0.312 79 V C 0.347 176.459 176.094 0.030 0.000 1.157 79 V CA -0.800 61.533 62.300 0.054 0.000 1.041 79 V CB 1.990 33.843 31.823 0.049 0.000 1.071 79 V HN 0.179 nan 8.190 nan 0.000 0.441 80 T N -1.819 112.749 114.554 0.024 0.000 2.919 80 T HA 0.463 4.810 4.350 -0.006 0.000 0.282 80 T C 1.184 175.896 174.700 0.021 0.000 1.020 80 T CA 0.145 62.256 62.100 0.019 0.000 0.994 80 T CB 1.273 70.150 68.868 0.014 0.000 1.180 80 T HN 1.733 nan 8.240 nan 0.000 0.566 81 S N -0.580 115.131 115.700 0.019 0.000 2.474 81 S HA -0.090 4.377 4.470 -0.006 0.000 0.235 81 S C 1.292 175.902 174.600 0.017 0.000 0.997 81 S CA 0.798 59.010 58.200 0.019 0.000 0.949 81 S CB -0.770 62.441 63.200 0.018 0.000 0.766 81 S HN 0.793 nan 8.310 nan 0.000 0.517 82 E N 0.729 120.938 120.200 0.015 0.000 2.371 82 E HA 0.109 4.455 4.350 -0.006 0.000 0.194 82 E C -0.327 176.281 176.600 0.013 0.000 1.012 82 E CA 0.125 56.532 56.400 0.013 0.000 0.860 82 E CB 0.117 29.824 29.700 0.012 0.000 0.811 82 E HN 0.353 nan 8.360 nan 0.000 0.502 83 V N 4.725 124.647 119.914 0.015 0.000 2.455 83 V HA 0.109 4.225 4.120 -0.006 0.000 0.273 83 V C -2.027 174.072 176.094 0.008 0.000 1.045 83 V CA -1.649 60.659 62.300 0.013 0.000 0.976 83 V CB 0.595 32.429 31.823 0.018 0.000 0.993 83 V HN 0.030 nan 8.190 nan 0.000 0.475 84 P HA 0.230 nan 4.420 nan 0.000 0.276 84 P C -0.824 176.467 177.300 -0.016 0.000 1.230 84 P CA 0.016 63.114 63.100 -0.004 0.000 0.776 84 P CB 1.391 33.089 31.700 -0.003 0.000 0.888 85 V N 5.139 125.035 119.914 -0.029 0.000 2.604 85 V HA 0.442 4.558 4.120 -0.006 0.000 0.305 85 V C 0.414 176.464 176.094 -0.073 0.000 1.043 85 V CA -0.674 61.594 62.300 -0.054 0.000 0.888 85 V CB 1.932 33.717 31.823 -0.064 0.000 0.995 85 V HN 0.398 nan 8.190 nan 0.000 0.429 86 I N 5.003 125.517 120.570 -0.093 0.000 2.436 86 I HA 0.455 4.622 4.170 -0.006 0.000 0.289 86 I C -0.780 175.249 176.117 -0.147 0.000 1.010 86 I CA -0.410 60.827 61.300 -0.105 0.000 1.098 86 I CB 1.774 39.717 38.000 -0.094 0.000 1.266 86 I HN 0.329 nan 8.210 nan 0.000 0.434 87 L N 7.036 128.160 121.223 -0.165 0.000 2.272 87 L HA 0.593 4.930 4.340 -0.006 0.000 0.289 87 L C -0.734 176.049 176.870 -0.146 0.000 1.032 87 L CA -0.826 53.891 54.840 -0.206 0.000 0.810 87 L CB 1.528 43.406 42.059 -0.303 0.000 1.205 87 L HN 0.268 nan 8.230 nan 0.000 0.422 88 V N 2.113 121.927 119.914 -0.167 0.000 2.487 88 V HA 0.780 4.896 4.120 -0.006 0.000 0.298 88 V C 0.269 176.313 176.094 -0.083 0.000 1.028 88 V CA -0.468 61.763 62.300 -0.114 0.000 0.860 88 V CB 1.712 33.427 31.823 -0.180 0.000 0.991 88 V HN 0.876 nan 8.190 nan 0.000 0.427 89 G N 2.781 111.614 108.800 0.056 0.000 2.662 89 G HA2 0.553 4.510 3.960 -0.006 0.000 0.302 89 G HA3 0.553 4.510 3.960 -0.006 0.000 0.302 89 G C -2.015 173.014 174.900 0.214 0.000 1.389 89 G CA -0.570 44.600 45.100 0.118 0.000 0.998 89 G HN 0.582 nan 8.290 nan 0.000 0.502 90 Y N 3.134 123.524 120.300 0.151 0.000 2.328 90 Y HA 0.555 5.101 4.550 -0.006 0.000 0.337 90 Y C 0.944 176.844 175.900 0.001 0.000 1.008 90 Y CA 0.428 58.563 58.100 0.058 0.000 1.129 90 Y CB 1.434 39.912 38.460 0.029 0.000 1.185 90 Y HN 1.025 nan 8.280 nan 0.000 0.476 91 S N 3.207 118.501 115.700 -0.678 0.000 4.114 91 S HA -0.371 4.096 4.470 -0.006 0.000 0.618 91 S C 1.172 175.618 174.600 -0.256 0.000 1.937 91 S CA 1.757 59.562 58.200 -0.658 0.000 4.228 91 S CB -1.484 61.009 63.200 -1.180 0.000 0.216 91 S HN 1.180 nan 8.310 nan 0.000 0.528 92 L N 2.757 123.879 121.223 -0.169 0.000 2.081 92 L HA 0.053 4.389 4.340 -0.006 0.000 0.212 92 L C 2.367 179.201 176.870 -0.061 0.000 1.080 92 L CA 3.194 57.996 54.840 -0.064 0.000 0.754 92 L CB -1.348 40.687 42.059 -0.041 0.000 0.893 92 L HN 0.703 nan 8.230 nan 0.000 0.433 93 G N -1.219 107.530 108.800 -0.084 0.000 2.418 93 G HA2 -0.213 3.744 3.960 -0.006 0.000 0.217 93 G HA3 -0.213 3.744 3.960 -0.006 0.000 0.217 93 G C 1.516 176.417 174.900 0.003 0.000 1.158 93 G CA 0.596 45.668 45.100 -0.047 0.000 0.771 93 G HN 0.619 nan 8.290 nan 0.000 0.545 94 G N 0.421 109.217 108.800 -0.007 0.000 2.418 94 G HA2 -0.173 3.784 3.960 -0.006 0.000 0.217 94 G HA3 -0.173 3.784 3.960 -0.006 0.000 0.217 94 G C 1.943 176.873 174.900 0.050 0.000 1.158 94 G CA 0.713 45.818 45.100 0.007 0.000 0.771 94 G HN 0.420 nan 8.290 nan 0.000 0.545 95 R N -0.258 120.270 120.500 0.046 0.000 2.092 95 R HA 0.105 4.442 4.340 -0.006 0.000 0.231 95 R C 2.653 179.032 176.300 0.132 0.000 1.119 95 R CA 0.689 56.849 56.100 0.100 0.000 0.970 95 R CB -0.488 29.866 30.300 0.091 0.000 0.864 95 R HN 0.335 nan 8.270 nan 0.000 0.440 96 L N 0.861 122.139 121.223 0.092 0.000 2.012 96 L HA -0.139 4.197 4.340 -0.006 0.000 0.210 96 L C 1.581 178.586 176.870 0.225 0.000 1.073 96 L CA 1.005 55.917 54.840 0.120 0.000 0.748 96 L CB -0.404 41.695 42.059 0.066 0.000 0.891 96 L HN 0.090 nan 8.230 nan 0.000 0.431 100 G N 2.467 111.363 108.800 0.161 0.000 2.440 100 G HA2 -0.186 3.771 3.960 -0.006 0.000 0.218 100 G HA3 -0.186 3.771 3.960 -0.006 0.000 0.218 100 G C 1.698 176.539 174.900 -0.098 0.000 1.154 100 G CA 1.153 46.164 45.100 -0.149 0.000 0.767 100 G HN 0.264 nan 8.290 nan 0.000 0.552 101 L N 0.569 121.919 121.223 0.212 0.000 2.046 101 L HA -0.046 4.290 4.340 -0.006 0.000 0.208 101 L C 3.424 180.320 176.870 0.045 0.000 1.077 101 L CA 1.019 55.974 54.840 0.193 0.000 0.747 101 L CB -0.398 41.788 42.059 0.212 0.000 0.896 101 L HN 0.314 nan 8.230 nan 0.000 0.432 102 A N -0.644 122.172 122.820 -0.007 0.000 1.933 102 A HA -0.232 4.085 4.320 -0.006 0.000 0.218 102 A C 2.132 179.644 177.584 -0.120 0.000 1.175 102 A CA 1.423 53.419 52.037 -0.069 0.000 0.628 102 A CB -0.390 18.548 19.000 -0.103 0.000 0.814 102 A HN 0.497 nan 8.150 nan 0.000 0.444 103 Q N -1.641 118.047 119.800 -0.186 0.000 2.444 103 Q HA 0.219 4.555 4.340 -0.006 0.000 0.206 103 Q C 1.058 176.983 176.000 -0.125 0.000 0.948 103 Q CA 0.328 56.025 55.803 -0.177 0.000 0.946 103 Q CB 0.033 28.638 28.738 -0.222 0.000 1.027 103 Q HN 0.874 nan 8.270 nan 0.000 0.513 104 G N 0.565 109.306 108.800 -0.100 0.000 2.160 104 G HA2 -0.356 3.600 3.960 -0.006 0.000 0.251 104 G HA3 -0.356 3.600 3.960 -0.006 0.000 0.251 104 G C 0.726 175.549 174.900 -0.128 0.000 1.008 104 G CA 0.331 45.389 45.100 -0.070 0.000 0.724 104 G HN 0.464 nan 8.290 nan 0.000 0.514 105 A N -0.883 121.766 122.820 -0.285 0.000 2.119 105 A HA 0.466 4.782 4.320 -0.006 0.000 0.217 105 A C 1.477 178.770 177.584 -0.485 0.000 1.153 105 A CA 1.463 53.235 52.037 -0.442 0.000 0.692 105 A CB -0.218 18.396 19.000 -0.644 0.000 0.799 105 A HN 0.772 nan 8.150 nan 0.000 0.458 106 F N -0.085 119.874 119.950 0.015 0.000 2.684 106 F HA 0.088 4.611 4.527 -0.006 0.000 0.298 106 F C 2.025 177.832 175.800 0.011 0.000 1.120 106 F CA 0.258 58.267 58.000 0.015 0.000 1.332 106 F CB 0.301 39.310 39.000 0.015 0.000 0.986 106 F HN 0.243 nan 8.300 nan 0.000 0.524 107 S N 0.858 116.618 115.700 0.101 0.000 2.469 107 S HA -0.219 4.248 4.470 -0.006 0.000 0.238 107 S C 1.911 176.551 174.600 0.067 0.000 0.998 107 S CA 0.800 59.043 58.200 0.072 0.000 0.957 107 S CB -0.450 62.767 63.200 0.028 0.000 0.764 107 S HN 0.645 nan 8.310 nan 0.000 0.514 108 R N 0.650 121.194 120.500 0.073 0.000 2.334 108 R HA 0.365 4.701 4.340 -0.006 0.000 0.216 108 R C -0.055 176.285 176.300 0.067 0.000 0.905 108 R CA -0.211 55.924 56.100 0.058 0.000 1.064 108 R CB -0.307 30.020 30.300 0.044 0.000 1.046 108 R HN 0.364 nan 8.270 nan 0.000 0.508 109 L N 1.567 122.846 121.223 0.093 0.000 2.343 109 L HA 0.265 4.601 4.340 -0.006 0.000 0.275 109 L C 0.328 177.229 176.870 0.051 0.000 1.056 109 L CA -0.694 54.189 54.840 0.071 0.000 0.804 109 L CB 1.490 43.597 42.059 0.080 0.000 1.203 109 L HN 0.191 nan 8.230 nan 0.000 0.440 110 N N 2.593 121.311 118.700 0.030 0.000 3.050 110 N HA 0.100 4.836 4.740 -0.006 0.000 0.289 110 N C -0.791 174.725 175.510 0.009 0.000 1.209 110 N CA -0.723 52.339 53.050 0.020 0.000 1.154 110 N CB 0.245 38.741 38.487 0.015 0.000 1.444 110 N HN 0.327 nan 8.380 nan 0.000 0.529 111 L N 2.722 123.953 121.223 0.013 0.000 2.410 111 L HA 0.139 4.476 4.340 -0.006 0.000 0.273 111 L C 1.531 178.399 176.870 -0.003 0.000 1.152 111 L CA 0.378 55.214 54.840 -0.008 0.000 0.855 111 L CB 1.092 43.155 42.059 0.006 0.000 1.129 111 L HN 0.399 nan 8.230 nan 0.000 0.463 112 R N 2.048 122.538 120.500 -0.017 0.000 2.419 112 R HA 0.467 4.803 4.340 -0.006 0.000 0.235 112 R C 0.326 176.619 176.300 -0.012 0.000 0.899 112 R CA 0.317 56.411 56.100 -0.010 0.000 1.048 112 R CB 1.012 31.305 30.300 -0.012 0.000 1.182 112 R HN 0.758 nan 8.270 nan 0.000 0.544 113 G N -0.358 108.428 108.800 -0.023 0.000 2.547 113 G HA2 0.586 4.542 3.960 -0.006 0.000 0.291 113 G HA3 0.586 4.542 3.960 -0.006 0.000 0.291 113 G C -1.906 172.977 174.900 -0.029 0.000 1.471 113 G CA -0.069 45.022 45.100 -0.016 0.000 0.798 113 G HN 0.151 nan 8.290 nan 0.000 0.504 114 A N 0.075 122.897 122.820 0.002 0.000 2.422 114 A HA 0.844 5.160 4.320 -0.006 0.000 0.302 114 A C -1.006 176.602 177.584 0.039 0.000 1.041 114 A CA -0.558 51.478 52.037 -0.001 0.000 0.708 114 A CB 1.238 20.248 19.000 0.016 0.000 1.257 114 A HN 0.812 nan 8.150 nan 0.000 0.414 115 I N 3.364 123.945 120.570 0.017 0.000 2.418 115 I HA 0.371 4.538 4.170 -0.006 0.000 0.287 115 I C -0.972 175.166 176.117 0.036 0.000 1.008 115 I CA -0.517 60.809 61.300 0.043 0.000 1.104 115 I CB 1.600 39.594 38.000 -0.010 0.000 1.264 115 I HN 0.400 nan 8.210 nan 0.000 0.438 116 I N 5.943 126.506 120.570 -0.012 0.000 2.382 116 I HA 0.282 4.449 4.170 -0.006 0.000 0.286 116 I C 0.036 175.929 176.117 -0.373 0.000 1.002 116 I CA -0.361 60.867 61.300 -0.120 0.000 1.135 116 I CB 1.589 39.544 38.000 -0.074 0.000 1.288 116 I HN 0.680 nan 8.210 nan 0.000 0.448 117 E N 5.234 125.331 120.200 -0.170 0.000 2.070 117 E HA 0.442 4.788 4.350 -0.006 0.000 0.261 117 E C 0.795 177.185 176.600 -0.349 0.000 0.926 117 E CA -0.246 56.071 56.400 -0.139 0.000 0.760 117 E CB 0.678 30.570 29.700 0.320 0.000 1.133 117 E HN 0.912 nan 8.360 nan 0.000 0.420 118 G N 3.458 111.911 108.800 -0.578 0.000 2.198 118 G HA2 -0.255 3.701 3.960 -0.006 0.000 0.260 118 G HA3 -0.255 3.701 3.960 -0.006 0.000 0.260 118 G C 0.378 175.039 174.900 -0.398 0.000 1.025 118 G CA -0.014 44.745 45.100 -0.568 0.000 0.769 118 G HN 0.705 nan 8.290 nan 0.000 0.507 119 G N -0.730 107.957 108.800 -0.188 0.000 2.390 119 G HA2 0.493 4.449 3.960 -0.006 0.000 0.270 119 G HA3 0.493 4.449 3.960 -0.006 0.000 0.270 119 G C -0.158 174.811 174.900 0.114 0.000 1.211 119 G CA -0.366 44.724 45.100 -0.016 0.000 0.842 119 G HN 0.420 nan 8.290 nan 0.000 0.519 120 H N 2.415 121.565 119.070 0.133 0.000 2.580 120 H HA 0.178 4.731 4.556 -0.005 0.000 0.322 120 H C 0.445 175.737 175.328 -0.061 0.000 1.082 120 H CA -0.512 55.574 56.048 0.064 0.000 1.383 120 H CB 0.819 30.694 29.762 0.189 0.000 1.450 120 H HN 0.461 nan 8.280 nan 0.000 0.505 121 F N 2.429 122.539 119.950 0.267 0.000 2.502 121 F HA 0.104 4.628 4.527 -0.005 0.000 0.298 121 F C 1.744 177.664 175.800 0.202 0.000 1.111 121 F CA 0.881 58.951 58.000 0.115 0.000 1.445 121 F CB 0.326 39.245 39.000 -0.134 0.000 1.081 121 F HN 0.771 nan 8.300 nan 0.000 0.558 122 G N 0.212 109.434 108.800 0.704 0.000 2.406 122 G HA2 0.033 3.989 3.960 -0.006 0.000 0.680 122 G HA3 0.033 3.989 3.960 -0.006 0.000 0.680 122 G C -1.289 173.908 174.900 0.495 0.000 1.338 122 G CA -1.291 44.087 45.100 0.463 0.000 0.941 122 G HN 0.033 nan 8.290 nan 0.000 0.633 123 L N 0.296 121.640 121.223 0.202 0.000 2.357 123 L HA 0.499 4.836 4.340 -0.006 0.000 0.273 123 L C 1.556 178.459 176.870 0.054 0.000 1.080 123 L CA -0.643 54.260 54.840 0.106 0.000 0.803 123 L CB 1.482 43.543 42.059 0.003 0.000 1.174 123 L HN 0.772 nan 8.230 nan 0.000 0.443 124 Q N 0.617 120.379 119.800 -0.064 0.000 2.378 124 Q HA 0.065 4.402 4.340 -0.006 0.000 0.216 124 Q C -0.445 175.500 176.000 -0.091 0.000 0.892 124 Q CA 0.203 55.902 55.803 -0.173 0.000 0.931 124 Q CB 0.768 29.295 28.738 -0.350 0.000 1.086 124 Q HN 0.563 nan 8.270 nan 0.000 0.528 125 E N -0.021 120.149 120.200 -0.050 0.000 2.234 125 E HA 0.190 4.537 4.350 -0.006 0.000 0.266 125 E C -0.620 175.972 176.600 -0.012 0.000 0.877 125 E CA -0.489 55.890 56.400 -0.034 0.000 0.758 125 E CB 0.772 30.451 29.700 -0.036 0.000 1.170 125 E HN 0.003 nan 8.360 nan 0.000 0.415 126 N N 1.070 119.765 118.700 -0.008 0.000 2.258 126 N HA -0.209 4.528 4.740 -0.006 0.000 0.187 126 N C 0.631 176.148 175.510 0.011 0.000 1.012 126 N CA 1.422 54.473 53.050 0.001 0.000 0.870 126 N CB 0.138 38.624 38.487 -0.002 0.000 0.977 126 N HN 0.476 nan 8.380 nan 0.000 0.434 127 E N 1.060 121.264 120.200 0.007 0.000 2.077 127 E HA -0.139 4.207 4.350 -0.006 0.000 0.193 127 E C 1.633 178.246 176.600 0.021 0.000 0.989 127 E CA 0.883 57.291 56.400 0.014 0.000 0.800 127 E CB -0.038 29.665 29.700 0.005 0.000 0.746 127 E HN 0.354 nan 8.360 nan 0.000 0.452 128 E N 0.544 120.751 120.200 0.011 0.000 2.107 128 E HA -0.119 4.228 4.350 -0.006 0.000 0.191 128 E C 1.852 178.470 176.600 0.030 0.000 0.982 128 E CA 0.683 57.089 56.400 0.011 0.000 0.809 128 E CB 0.055 29.752 29.700 -0.006 0.000 0.756 128 E HN 0.180 nan 8.360 nan 0.000 0.459 129 K N 0.492 120.912 120.400 0.034 0.000 2.063 129 K HA -0.141 4.176 4.320 -0.006 0.000 0.208 129 K C 2.173 178.842 176.600 0.114 0.000 1.048 129 K CA 1.162 57.483 56.287 0.058 0.000 0.928 129 K CB -0.145 32.373 32.500 0.030 0.000 0.713 129 K HN 0.018 nan 8.250 nan 0.000 0.442 130 A N 1.622 124.501 122.820 0.098 0.000 1.877 130 A HA -0.145 4.172 4.320 -0.006 0.000 0.216 130 A C 2.407 180.097 177.584 0.178 0.000 1.186 130 A CA 1.940 54.065 52.037 0.148 0.000 0.620 130 A CB -0.762 18.295 19.000 0.096 0.000 0.822 130 A HN 0.346 nan 8.150 nan 0.000 0.443 131 A N -0.322 122.567 122.820 0.115 0.000 1.902 131 A HA -0.161 4.156 4.320 -0.006 0.000 0.217 131 A C 2.186 179.854 177.584 0.140 0.000 1.181 131 A CA 2.165 54.262 52.037 0.101 0.000 0.623 131 A CB -0.439 18.592 19.000 0.051 0.000 0.818 131 A HN 0.478 nan 8.150 nan 0.000 0.443 132 R N -0.909 119.675 120.500 0.140 0.000 2.096 132 R HA -0.154 4.183 4.340 -0.006 0.000 0.235 132 R C 2.039 178.533 176.300 0.324 0.000 1.127 132 R CA 1.742 57.945 56.100 0.171 0.000 0.968 132 R CB -0.730 29.641 30.300 0.118 0.000 0.861 132 R HN 0.792 nan 8.270 nan 0.000 0.440 133 W N 0.940 122.305 121.300 0.108 0.000 2.358 133 W HA -0.231 4.430 4.660 0.000 0.000 0.303 133 W C 1.420 178.015 176.519 0.127 0.000 1.208 133 W CA 1.303 58.717 57.345 0.114 0.000 1.274 133 W CB -0.019 29.487 29.460 0.076 0.000 1.138 133 W HN 0.273 nan 8.180 nan 0.000 0.515 134 Q N -0.668 119.184 119.800 0.087 0.000 2.061 134 Q HA -0.326 4.011 4.340 -0.006 0.000 0.204 134 Q C 2.080 178.060 176.000 -0.033 0.000 0.984 134 Q CA 2.318 58.095 55.803 -0.045 0.000 0.846 134 Q CB -0.894 27.868 28.738 0.040 0.000 0.902 134 Q HN 0.551 nan 8.270 nan 0.000 0.421 135 H N 1.029 120.093 119.070 -0.010 0.000 2.289 135 H HA -0.158 4.396 4.556 -0.003 0.000 0.296 135 H C 1.484 176.884 175.328 0.118 0.000 1.091 135 H CA 2.172 58.240 56.048 0.032 0.000 1.274 135 H CB 0.060 29.889 29.762 0.112 0.000 1.364 135 H HN 0.165 nan 8.280 nan 0.000 0.490 136 D N 0.115 120.659 120.400 0.239 0.000 2.117 136 D HA -0.148 4.489 4.640 -0.006 0.000 0.197 136 D C 2.292 178.573 176.300 -0.031 0.000 0.987 136 D CA 1.237 55.356 54.000 0.200 0.000 0.829 136 D CB -0.317 40.630 40.800 0.246 0.000 0.961 136 D HN 0.613 nan 8.370 nan 0.000 0.460 137 Q N 0.168 119.781 119.800 -0.312 0.000 2.084 137 Q HA -0.173 4.163 4.340 -0.006 0.000 0.202 137 Q C 2.272 178.163 176.000 -0.182 0.000 0.978 137 Q CA 1.111 56.697 55.803 -0.362 0.000 0.844 137 Q CB -0.114 28.300 28.738 -0.540 0.000 0.898 137 Q HN 0.427 nan 8.270 nan 0.000 0.426 138 Q N -0.437 119.249 119.800 -0.191 0.000 2.050 138 Q HA -0.199 4.138 4.340 -0.006 0.000 0.202 138 Q C 1.751 177.631 176.000 -0.200 0.000 0.980 138 Q CA 1.527 57.193 55.803 -0.227 0.000 0.840 138 Q CB -0.203 28.341 28.738 -0.324 0.000 0.898 138 Q HN 0.466 nan 8.270 nan 0.000 0.424 139 W N 0.407 121.626 121.300 -0.135 0.000 2.358 139 W HA -0.191 4.467 4.660 -0.004 0.000 0.303 139 W C 2.562 179.104 176.519 0.038 0.000 1.208 139 W CA 0.826 58.141 57.345 -0.049 0.000 1.274 139 W CB -0.224 29.311 29.460 0.126 0.000 1.138 139 W HN 0.181 nan 8.180 nan 0.000 0.515 140 A N -0.094 122.894 122.820 0.279 0.000 1.902 140 A HA -0.283 4.034 4.320 -0.006 0.000 0.217 140 A C 1.816 179.457 177.584 0.094 0.000 1.181 140 A CA 1.885 54.034 52.037 0.186 0.000 0.623 140 A CB -0.908 18.126 19.000 0.057 0.000 0.818 140 A HN 0.423 nan 8.150 nan 0.000 0.443 141 Q N -0.839 118.970 119.800 0.014 0.000 2.084 141 Q HA -0.165 4.172 4.340 -0.006 0.000 0.202 141 Q C 2.414 178.398 176.000 -0.025 0.000 0.978 141 Q CA 1.507 57.296 55.803 -0.022 0.000 0.844 141 Q CB -0.148 28.554 28.738 -0.060 0.000 0.898 141 Q HN 0.620 nan 8.270 nan 0.000 0.426 142 R N -0.391 120.078 120.500 -0.051 0.000 2.073 142 R HA -0.119 4.218 4.340 -0.006 0.000 0.234 142 R C 2.086 178.324 176.300 -0.103 0.000 1.134 142 R CA 1.416 57.449 56.100 -0.112 0.000 0.952 142 R CB -0.334 29.850 30.300 -0.192 0.000 0.850 142 R HN 0.244 nan 8.270 nan 0.000 0.433 143 F N 0.821 120.783 119.950 0.020 0.000 2.171 143 F HA -0.224 4.302 4.527 -0.002 0.000 0.300 143 F C 2.693 178.442 175.800 -0.084 0.000 1.090 143 F CA 1.107 59.079 58.000 -0.047 0.000 1.293 143 F CB -0.112 38.829 39.000 -0.099 0.000 1.013 143 F HN -0.004 nan 8.300 nan 0.000 0.486 144 S N -0.421 115.330 115.700 0.085 0.000 2.359 144 S HA -0.269 4.198 4.470 -0.006 0.000 0.224 144 S C 1.852 176.448 174.600 -0.007 0.000 1.035 144 S CA 1.868 60.065 58.200 -0.005 0.000 1.018 144 S CB -0.420 62.765 63.200 -0.024 0.000 0.876 144 S HN 0.620 nan 8.310 nan 0.000 0.448 145 Q N -0.508 119.286 119.800 -0.011 0.000 2.211 145 Q HA 0.270 4.607 4.340 -0.006 0.000 0.242 145 Q C 0.103 176.086 176.000 -0.027 0.000 0.825 145 Q CA -0.184 55.607 55.803 -0.019 0.000 0.951 145 Q CB 0.245 28.971 28.738 -0.020 0.000 1.130 145 Q HN 0.407 nan 8.270 nan 0.000 0.496 146 Q N 1.805 121.585 119.800 -0.034 0.000 2.193 146 Q HA 0.459 4.796 4.340 -0.006 0.000 0.246 146 Q C -2.474 173.485 176.000 -0.069 0.000 0.959 146 Q CA -2.351 53.427 55.803 -0.043 0.000 0.904 146 Q CB 1.094 29.812 28.738 -0.033 0.000 1.238 146 Q HN 0.049 nan 8.270 nan 0.000 0.469 147 P HA -0.035 nan 4.420 nan 0.000 0.263 147 P C 0.151 177.366 177.300 -0.142 0.000 1.195 147 P CA 0.462 63.427 63.100 -0.226 0.000 0.762 147 P CB 0.434 31.796 31.700 -0.564 0.000 0.799 148 I N 3.206 123.741 120.570 -0.059 0.000 2.264 148 I HA -0.262 3.905 4.170 -0.006 0.000 0.248 148 I C 2.103 178.255 176.117 0.058 0.000 1.111 148 I CA 1.429 62.751 61.300 0.036 0.000 1.382 148 I CB 0.010 38.049 38.000 0.065 0.000 1.060 148 I HN 0.449 nan 8.210 nan 0.000 0.418 149 E N 0.066 120.281 120.200 0.025 0.000 2.110 149 E HA -0.302 4.044 4.350 -0.006 0.000 0.193 149 E C 1.832 178.566 176.600 0.223 0.000 0.988 149 E CA 1.508 57.971 56.400 0.104 0.000 0.804 149 E CB -0.750 29.000 29.700 0.083 0.000 0.745 149 E HN 0.567 nan 8.360 nan 0.000 0.458 150 H N 1.251 120.340 119.070 0.031 0.000 2.321 150 H HA -0.032 4.516 4.556 -0.013 0.000 0.300 150 H C 2.429 177.776 175.328 0.031 0.000 1.087 150 H CA 1.623 57.686 56.048 0.026 0.000 1.319 150 H CB -0.629 29.134 29.762 0.000 0.000 1.379 150 H HN 0.068 nan 8.280 nan 0.000 0.501 151 V N 0.747 120.731 119.914 0.117 0.000 2.358 151 V HA -0.188 3.929 4.120 -0.006 0.000 0.246 151 V C 2.678 178.842 176.094 0.117 0.000 1.047 151 V CA 1.352 63.649 62.300 -0.006 0.000 1.035 151 V CB -0.737 30.838 31.823 -0.412 0.000 0.658 151 V HN 0.246 nan 8.190 nan 0.000 0.452 152 L N 0.209 121.526 121.223 0.156 0.000 2.093 152 L HA -0.146 4.190 4.340 -0.006 0.000 0.208 152 L C 2.742 179.807 176.870 0.325 0.000 1.085 152 L CA 1.684 56.681 54.840 0.261 0.000 0.755 152 L CB -0.632 41.589 42.059 0.270 0.000 0.904 152 L HN 0.414 nan 8.230 nan 0.000 0.435 153 S N -0.233 115.616 115.700 0.248 0.000 2.383 153 S HA -0.212 4.254 4.470 -0.006 0.000 0.229 153 S C 1.619 176.358 174.600 0.233 0.000 1.030 153 S CA 1.760 60.091 58.200 0.218 0.000 1.002 153 S CB -0.161 63.129 63.200 0.149 0.000 0.829 153 S HN 0.409 nan 8.310 nan 0.000 0.467 154 D N 0.039 120.592 120.400 0.256 0.000 2.162 154 D HA -0.034 4.603 4.640 -0.006 0.000 0.203 154 D C 1.541 178.087 176.300 0.410 0.000 0.967 154 D CA 0.528 54.715 54.000 0.312 0.000 0.840 154 D CB -0.528 40.454 40.800 0.303 0.000 0.972 154 D HN 0.572 nan 8.370 nan 0.000 0.482 155 W N 0.827 122.190 121.300 0.104 0.000 2.338 155 W HA -0.242 4.413 4.660 -0.008 0.000 0.304 155 W C 1.026 177.390 176.519 -0.259 0.000 1.212 155 W CA 1.036 58.210 57.345 -0.284 0.000 1.264 155 W CB -0.393 28.752 29.460 -0.525 0.000 1.142 155 W HN 0.065 nan 8.180 nan 0.000 0.512 156 Y N 0.691 121.084 120.300 0.154 0.000 2.529 156 Y HA -0.052 4.494 4.550 -0.006 0.000 0.290 156 Y C 2.297 178.254 175.900 0.094 0.000 1.177 156 Y CA 0.626 58.682 58.100 -0.072 0.000 1.305 156 Y CB -0.285 38.071 38.460 -0.173 0.000 1.047 156 Y HN -0.061 nan 8.280 nan 0.000 0.522 157 Q N 0.203 120.142 119.800 0.232 0.000 2.403 157 Q HA 0.029 4.366 4.340 -0.006 0.000 0.203 157 Q C 0.093 176.202 176.000 0.183 0.000 0.932 157 Q CA 0.252 56.179 55.803 0.206 0.000 0.945 157 Q CB 0.121 28.962 28.738 0.172 0.000 1.045 157 Q HN 0.587 nan 8.270 nan 0.000 0.511 158 Q N -0.304 119.599 119.800 0.171 0.000 2.432 158 Q HA 0.177 4.513 4.340 -0.006 0.000 0.264 158 Q C 1.122 177.135 176.000 0.022 0.000 1.035 158 Q CA 0.191 56.021 55.803 0.045 0.000 0.908 158 Q CB 0.661 29.285 28.738 -0.190 0.000 1.280 158 Q HN 0.179 nan 8.270 nan 0.000 0.455 159 A N 1.900 124.699 122.820 -0.036 0.000 1.940 159 A HA -0.186 4.131 4.320 -0.006 0.000 0.219 159 A C 1.949 179.480 177.584 -0.090 0.000 1.176 159 A CA 1.981 54.001 52.037 -0.027 0.000 0.631 159 A CB -1.038 17.951 19.000 -0.019 0.000 0.814 159 A HN 0.705 nan 8.150 nan 0.000 0.446 160 V N -3.963 115.776 119.914 -0.293 0.000 2.688 160 V HA -0.158 3.958 4.120 -0.006 0.000 0.256 160 V C 1.752 177.606 176.094 -0.399 0.000 1.084 160 V CA 1.723 63.757 62.300 -0.444 0.000 1.103 160 V CB -1.311 29.927 31.823 -0.974 0.000 0.688 160 V HN 0.451 nan 8.190 nan 0.000 0.480 161 F N 1.601 121.572 119.950 0.035 0.000 2.645 161 F HA 0.259 4.782 4.527 -0.006 0.000 0.300 161 F C 2.351 178.201 175.800 0.084 0.000 1.115 161 F CA 0.305 58.363 58.000 0.097 0.000 1.355 161 F CB -0.196 38.897 39.000 0.156 0.000 1.026 161 F HN 0.214 nan 8.300 nan 0.000 0.536 162 S N -0.301 115.501 115.700 0.169 0.000 2.419 162 S HA -0.252 4.214 4.470 -0.006 0.000 0.235 162 S C 2.215 176.890 174.600 0.126 0.000 1.019 162 S CA 1.456 59.735 58.200 0.131 0.000 0.982 162 S CB -0.872 62.379 63.200 0.085 0.000 0.789 162 S HN 0.464 nan 8.310 nan 0.000 0.490 163 S N 1.634 117.414 115.700 0.133 0.000 2.447 163 S HA 0.140 4.606 4.470 -0.006 0.000 0.233 163 S C 0.767 175.428 174.600 0.101 0.000 1.006 163 S CA 0.009 58.274 58.200 0.108 0.000 0.957 163 S CB -0.880 62.384 63.200 0.107 0.000 0.773 163 S HN 0.549 nan 8.310 nan 0.000 0.507 164 L N 3.079 124.378 121.223 0.127 0.000 2.397 164 L HA 0.327 4.664 4.340 -0.006 0.000 0.271 164 L C 0.479 177.390 176.870 0.069 0.000 1.148 164 L CA -0.706 54.184 54.840 0.083 0.000 0.825 164 L CB 0.166 42.270 42.059 0.075 0.000 1.117 164 L HN 0.382 nan 8.230 nan 0.000 0.456 165 N N -0.235 118.490 118.700 0.041 0.000 2.448 165 N HA 0.029 4.765 4.740 -0.006 0.000 0.274 165 N C 0.841 176.388 175.510 0.061 0.000 1.239 165 N CA -0.443 52.643 53.050 0.060 0.000 0.982 165 N CB 0.211 38.728 38.487 0.050 0.000 1.199 165 N HN 0.557 nan 8.380 nan 0.000 0.576 166 H N -0.538 118.530 119.070 -0.003 0.000 2.352 166 H HA -0.122 4.430 4.556 -0.007 0.000 0.299 166 H C 0.505 175.814 175.328 -0.031 0.000 1.097 166 H CA 2.045 58.088 56.048 -0.008 0.000 1.311 166 H CB 0.325 30.086 29.762 -0.002 0.000 1.377 166 H HN 0.672 nan 8.280 nan 0.000 0.504 167 E N 0.677 120.813 120.200 -0.107 0.000 2.077 167 E HA -0.156 4.191 4.350 -0.006 0.000 0.193 167 E C 2.559 179.045 176.600 -0.188 0.000 0.989 167 E CA 1.166 57.466 56.400 -0.166 0.000 0.800 167 E CB -0.178 29.490 29.700 -0.053 0.000 0.746 167 E HN 0.605 nan 8.360 nan 0.000 0.452 168 Q N 0.057 119.771 119.800 -0.144 0.000 2.084 168 Q HA -0.092 4.244 4.340 -0.006 0.000 0.202 168 Q C 2.236 178.075 176.000 -0.268 0.000 0.978 168 Q CA 1.218 56.912 55.803 -0.182 0.000 0.844 168 Q CB -0.114 28.547 28.738 -0.128 0.000 0.898 168 Q HN 0.182 nan 8.270 nan 0.000 0.426 169 R N 0.110 120.465 120.500 -0.241 0.000 2.081 169 R HA -0.119 4.218 4.340 -0.006 0.000 0.235 169 R C 2.331 178.441 176.300 -0.317 0.000 1.131 169 R CA 1.014 56.939 56.100 -0.292 0.000 0.960 169 R CB -0.048 30.180 30.300 -0.120 0.000 0.856 169 R HN 0.252 nan 8.270 nan 0.000 0.436 170 Q N -0.097 119.512 119.800 -0.319 0.000 2.079 170 Q HA -0.085 4.252 4.340 -0.006 0.000 0.200 170 Q C 2.114 177.977 176.000 -0.229 0.000 0.974 170 Q CA 1.717 57.353 55.803 -0.278 0.000 0.840 170 Q CB -0.350 28.170 28.738 -0.363 0.000 0.898 170 Q HN 0.331 nan 8.270 nan 0.000 0.430 171 T N 1.928 116.336 114.554 -0.245 0.000 2.720 171 T HA -0.114 4.232 4.350 -0.006 0.000 0.268 171 T C 2.074 176.612 174.700 -0.271 0.000 1.037 171 T CA 0.978 62.942 62.100 -0.226 0.000 1.144 171 T CB -0.229 68.505 68.868 -0.224 0.000 0.864 171 T HN 0.158 nan 8.240 nan 0.000 0.444 172 L N -0.013 120.973 121.223 -0.394 0.000 2.072 172 L HA 0.024 4.361 4.340 -0.006 0.000 0.205 172 L C 2.437 179.100 176.870 -0.344 0.000 1.079 172 L CA 0.979 55.516 54.840 -0.505 0.000 0.752 172 L CB -0.494 40.978 42.059 -0.979 0.000 0.906 172 L HN 0.249 nan 8.230 nan 0.000 0.436 173 I N -0.076 120.329 120.570 -0.274 0.000 2.163 173 I HA -0.344 3.822 4.170 -0.006 0.000 0.243 173 I C 2.775 178.867 176.117 -0.041 0.000 1.085 173 I CA 1.395 62.667 61.300 -0.048 0.000 1.347 173 I CB -0.459 37.542 38.000 0.001 0.000 1.044 173 I HN 0.225 nan 8.210 nan 0.000 0.408 174 A N 0.049 122.817 122.820 -0.086 0.000 1.873 174 A HA -0.250 4.066 4.320 -0.006 0.000 0.215 174 A C 2.257 179.799 177.584 -0.069 0.000 1.186 174 A CA 1.566 53.563 52.037 -0.067 0.000 0.616 174 A CB -0.646 18.307 19.000 -0.079 0.000 0.823 174 A HN 0.466 nan 8.150 nan 0.000 0.442 175 Q N -1.141 118.598 119.800 -0.101 0.000 2.084 175 Q HA -0.143 4.193 4.340 -0.006 0.000 0.202 175 Q C 2.151 178.112 176.000 -0.065 0.000 0.978 175 Q CA 1.548 57.295 55.803 -0.093 0.000 0.844 175 Q CB -0.108 28.551 28.738 -0.131 0.000 0.898 175 Q HN 0.447 nan 8.270 nan 0.000 0.426 176 R N 0.161 120.634 120.500 -0.046 0.000 2.275 176 R HA -0.005 4.331 4.340 -0.006 0.000 0.199 176 R C 2.078 178.371 176.300 -0.011 0.000 0.989 176 R CA 0.863 56.957 56.100 -0.010 0.000 1.016 176 R CB 0.017 30.360 30.300 0.071 0.000 0.918 176 R HN 0.254 nan 8.270 nan 0.000 0.473 177 S N -0.902 114.793 115.700 -0.008 0.000 2.555 177 S HA 0.004 4.470 4.470 -0.006 0.000 0.230 177 S C 1.851 176.435 174.600 -0.026 0.000 0.978 177 S CA 0.658 58.855 58.200 -0.004 0.000 0.934 177 S CB 0.141 63.341 63.200 -0.001 0.000 0.766 177 S HN 0.274 nan 8.310 nan 0.000 0.533 178 A N 1.800 124.597 122.820 -0.038 0.000 2.119 178 A HA 0.142 4.459 4.320 -0.006 0.000 0.216 178 A C 1.054 178.602 177.584 -0.061 0.000 1.152 178 A CA -0.064 51.946 52.037 -0.045 0.000 0.708 178 A CB -0.410 18.564 19.000 -0.044 0.000 0.805 178 A HN 0.522 nan 8.150 nan 0.000 0.460 179 N N 0.203 118.855 118.700 -0.079 0.000 2.416 179 N HA 0.107 4.843 4.740 -0.006 0.000 0.246 179 N C -0.733 174.707 175.510 -0.117 0.000 1.260 179 N CA -0.018 52.954 53.050 -0.129 0.000 0.897 179 N CB 0.613 38.984 38.487 -0.194 0.000 1.110 179 N HN 0.192 nan 8.380 nan 0.000 0.439 180 L N 2.244 123.381 121.223 -0.143 0.000 2.283 180 L HA 0.245 4.581 4.340 -0.006 0.000 0.287 180 L C 1.623 178.405 176.870 -0.148 0.000 1.073 180 L CA 0.144 54.915 54.840 -0.114 0.000 0.822 180 L CB 0.369 42.370 42.059 -0.097 0.000 1.186 180 L HN 0.713 nan 8.230 nan 0.000 0.436 181 G N 2.455 111.202 108.800 -0.088 0.000 2.513 181 G HA2 -0.354 3.602 3.960 -0.006 0.000 0.219 181 G HA3 -0.354 3.602 3.960 -0.006 0.000 0.219 181 G C 1.401 176.226 174.900 -0.125 0.000 1.160 181 G CA 1.162 46.230 45.100 -0.053 0.000 0.767 181 G HN 0.767 nan 8.290 nan 0.000 0.571 182 S N 0.279 115.902 115.700 -0.129 0.000 2.382 182 S HA -0.081 4.386 4.470 -0.006 0.000 0.228 182 S C 2.426 176.830 174.600 -0.326 0.000 1.027 182 S CA 1.799 59.859 58.200 -0.234 0.000 0.991 182 S CB -0.394 62.727 63.200 -0.132 0.000 0.823 182 S HN 0.259 nan 8.310 nan 0.000 0.469 183 S N 1.353 116.949 115.700 -0.173 0.000 2.368 183 S HA 0.021 4.487 4.470 -0.006 0.000 0.224 183 S C 1.980 176.457 174.600 -0.204 0.000 1.029 183 S CA 1.049 59.184 58.200 -0.109 0.000 0.988 183 S CB -0.583 62.548 63.200 -0.115 0.000 0.838 183 S HN 0.415 nan 8.310 nan 0.000 0.462 184 V N 2.268 121.970 119.914 -0.353 0.000 2.255 184 V HA -0.255 3.862 4.120 -0.006 0.000 0.247 184 V C 2.705 178.596 176.094 -0.339 0.000 1.051 184 V CA 1.863 63.880 62.300 -0.470 0.000 1.018 184 V CB -1.264 30.090 31.823 -0.781 0.000 0.641 184 V HN 0.544 nan 8.190 nan 0.000 0.445 185 A N -1.043 121.596 122.820 -0.302 0.000 1.883 185 A HA -0.179 4.138 4.320 -0.006 0.000 0.217 185 A C 1.445 178.979 177.584 -0.084 0.000 1.186 185 A CA 1.339 53.278 52.037 -0.163 0.000 0.624 185 A CB -0.745 18.159 19.000 -0.160 0.000 0.822 185 A HN 0.656 nan 8.150 nan 0.000 0.444 189 L N 1.029 122.363 121.223 0.185 0.000 2.027 189 L HA -0.067 4.270 4.340 -0.006 0.000 0.206 189 L C 2.634 179.698 176.870 0.323 0.000 1.074 189 L CA 1.548 56.567 54.840 0.298 0.000 0.745 189 L CB -0.730 41.486 42.059 0.262 0.000 0.898 189 L HN 0.477 nan 8.230 nan 0.000 0.433 190 A N -0.019 122.931 122.820 0.216 0.000 1.978 190 A HA -0.176 4.140 4.320 -0.006 0.000 0.220 190 A C 1.992 179.639 177.584 0.105 0.000 1.170 190 A CA 2.167 54.292 52.037 0.147 0.000 0.636 190 A CB -0.709 18.355 19.000 0.107 0.000 0.810 190 A HN 0.530 nan 8.150 nan 0.000 0.448 191 T N -3.335 111.287 114.554 0.114 0.000 3.228 191 T HA 0.368 4.715 4.350 -0.006 0.000 0.278 191 T C 0.408 175.176 174.700 0.113 0.000 1.014 191 T CA 0.427 62.569 62.100 0.069 0.000 0.904 191 T CB -0.415 68.476 68.868 0.038 0.000 1.110 191 T HN 0.260 nan 8.240 nan 0.000 0.541 192 S N 1.255 117.073 115.700 0.197 0.000 2.593 192 S HA 0.075 4.542 4.470 -0.006 0.000 0.300 192 S C 1.425 176.128 174.600 0.172 0.000 1.267 192 S CA -0.518 57.836 58.200 0.256 0.000 1.065 192 S CB -0.076 63.410 63.200 0.476 0.000 0.807 192 S HN 0.560 nan 8.310 nan 0.000 0.499 193 L N 4.624 125.938 121.223 0.150 0.000 2.129 193 L HA -0.192 4.145 4.340 -0.006 0.000 0.212 193 L C 2.597 179.515 176.870 0.080 0.000 1.087 193 L CA 1.834 56.722 54.840 0.079 0.000 0.757 193 L CB -0.989 41.069 42.059 -0.003 0.000 0.896 193 L HN 0.958 nan 8.230 nan 0.000 0.434 194 A N -0.148 122.760 122.820 0.146 0.000 2.024 194 A HA -0.232 4.085 4.320 -0.006 0.000 0.220 194 A C 2.077 179.680 177.584 0.032 0.000 1.164 194 A CA 1.661 53.772 52.037 0.123 0.000 0.643 194 A CB -0.266 18.893 19.000 0.264 0.000 0.806 194 A HN 0.450 nan 8.150 nan 0.000 0.451 195 K N -0.606 119.807 120.400 0.021 0.000 2.404 195 K HA 0.082 4.399 4.320 -0.006 0.000 0.194 195 K C 0.747 177.363 176.600 0.026 0.000 1.023 195 K CA -0.084 56.187 56.287 -0.027 0.000 1.094 195 K CB 0.221 32.688 32.500 -0.055 0.000 0.841 195 K HN 0.595 nan 8.250 nan 0.000 0.523 196 Q N 2.559 122.397 119.800 0.065 0.000 2.288 196 Q HA 0.131 4.467 4.340 -0.006 0.000 0.258 196 Q C -2.331 173.761 176.000 0.153 0.000 0.957 196 Q CA -2.402 53.471 55.803 0.117 0.000 0.919 196 Q CB 0.777 29.595 28.738 0.132 0.000 1.185 196 Q HN -0.076 nan 8.270 nan 0.000 0.408 197 P HA -0.121 nan 4.420 nan 0.000 0.269 197 P C -1.177 176.253 177.300 0.218 0.000 1.209 197 P CA 0.061 63.263 63.100 0.170 0.000 0.776 197 P CB 0.307 32.087 31.700 0.132 0.000 0.876 198 Y N 2.278 122.634 120.300 0.094 0.000 2.569 198 Y HA 0.057 4.603 4.550 -0.006 0.000 0.332 198 Y C 1.059 177.022 175.900 0.104 0.000 1.120 198 Y CA 0.323 58.491 58.100 0.114 0.000 1.416 198 Y CB -0.030 38.477 38.460 0.078 0.000 1.210 198 Y HN 0.214 nan 8.280 nan 0.000 0.528 199 L N 5.899 126.936 121.223 -0.311 0.000 2.513 199 L HA -0.008 4.329 4.340 -0.006 0.000 0.222 199 L C 1.759 178.461 176.870 -0.279 0.000 1.096 199 L CA -0.037 54.703 54.840 -0.167 0.000 0.857 199 L CB -0.124 41.954 42.059 0.031 0.000 1.026 199 L HN 0.573 nan 8.230 nan 0.000 0.469 200 L N 1.435 122.275 121.223 -0.638 0.000 2.046 200 L HA -0.042 4.295 4.340 -0.006 0.000 0.208 200 L C -0.484 176.213 176.870 -0.288 0.000 1.077 200 L CA 2.083 56.590 54.840 -0.556 0.000 0.747 200 L CB -1.206 40.356 42.059 -0.829 0.000 0.896 200 L HN 0.069 nan 8.230 nan 0.000 0.432 201 P HA -0.137 nan 4.420 nan 0.000 0.215 201 P C 1.587 178.851 177.300 -0.060 0.000 1.157 201 P CA 1.983 65.041 63.100 -0.069 0.000 0.863 201 P CB -0.181 31.524 31.700 0.008 0.000 0.787 202 A N -0.561 122.224 122.820 -0.060 0.000 1.902 202 A HA -0.174 4.142 4.320 -0.006 0.000 0.217 202 A C 2.232 179.798 177.584 -0.030 0.000 1.181 202 A CA 1.510 53.524 52.037 -0.039 0.000 0.623 202 A CB -1.684 17.291 19.000 -0.041 0.000 0.818 202 A HN 0.102 nan 8.150 nan 0.000 0.443 203 L N -1.176 120.023 121.223 -0.041 0.000 2.017 203 L HA -0.244 4.093 4.340 -0.006 0.000 0.208 203 L C 2.838 179.697 176.870 -0.018 0.000 1.073 203 L CA 1.631 56.465 54.840 -0.010 0.000 0.745 203 L CB -0.700 41.361 42.059 0.003 0.000 0.894 203 L HN 0.455 nan 8.230 nan 0.000 0.432 204 Q N -0.340 119.426 119.800 -0.056 0.000 2.234 204 Q HA -0.196 4.141 4.340 -0.006 0.000 0.206 204 Q C 2.111 178.099 176.000 -0.020 0.000 0.980 204 Q CA 1.518 57.294 55.803 -0.046 0.000 0.869 204 Q CB -0.146 28.549 28.738 -0.072 0.000 0.912 204 Q HN 0.569 nan 8.270 nan 0.000 0.436 205 A N -0.188 122.622 122.820 -0.016 0.000 2.178 205 A HA 0.137 4.454 4.320 -0.006 0.000 0.211 205 A C 0.657 178.243 177.584 0.003 0.000 1.157 205 A CA -0.106 51.927 52.037 -0.007 0.000 0.780 205 A CB 0.129 19.124 19.000 -0.009 0.000 0.828 205 A HN 0.173 nan 8.150 nan 0.000 0.476 206 L N 0.090 121.319 121.223 0.010 0.000 2.397 206 L HA 0.143 4.480 4.340 -0.006 0.000 0.271 206 L C 1.218 178.101 176.870 0.022 0.000 1.148 206 L CA -0.353 54.499 54.840 0.021 0.000 0.825 206 L CB 0.788 42.867 42.059 0.034 0.000 1.117 206 L HN 0.232 nan 8.230 nan 0.000 0.456 207 K N 1.808 122.222 120.400 0.023 0.000 2.217 207 K HA -0.020 4.297 4.320 -0.006 0.000 0.202 207 K C 0.361 176.977 176.600 0.027 0.000 1.051 207 K CA 0.244 56.544 56.287 0.022 0.000 0.952 207 K CB 0.015 32.526 32.500 0.019 0.000 0.736 207 K HN 0.312 nan 8.250 nan 0.000 0.453 208 L N 3.433 124.676 121.223 0.033 0.000 2.601 208 L HA -0.012 4.325 4.340 -0.006 0.000 0.277 208 L C -2.277 174.618 176.870 0.043 0.000 1.219 208 L CA -1.156 53.705 54.840 0.036 0.000 0.915 208 L CB 0.021 42.106 42.059 0.044 0.000 1.160 208 L HN -0.027 nan 8.230 nan 0.000 0.494 209 P HA 0.166 nan 4.420 nan 0.000 0.271 209 P C -0.875 176.472 177.300 0.078 0.000 1.233 209 P CA 0.380 63.513 63.100 0.056 0.000 0.764 209 P CB 0.311 32.035 31.700 0.041 0.000 0.825 210 I N 3.480 124.116 120.570 0.110 0.000 2.418 210 I HA 0.274 4.440 4.170 -0.006 0.000 0.287 210 I C -0.000 176.239 176.117 0.204 0.000 1.008 210 I CA -0.671 60.714 61.300 0.142 0.000 1.104 210 I CB 1.479 39.561 38.000 0.136 0.000 1.264 210 I HN 0.399 nan 8.210 nan 0.000 0.438 211 H N 5.687 124.820 119.070 0.105 0.000 2.547 211 H HA 0.396 4.948 4.556 -0.006 0.000 0.342 211 H C -1.653 173.780 175.328 0.174 0.000 1.048 211 H CA -0.392 55.731 56.048 0.127 0.000 1.204 211 H CB 1.218 31.006 29.762 0.044 0.000 1.493 211 H HN 0.471 nan 8.280 nan 0.000 0.511 212 Y N 4.606 124.764 120.300 -0.236 0.000 2.334 212 Y HA 0.491 5.038 4.550 -0.006 0.000 0.328 212 Y C -0.982 174.871 175.900 -0.079 0.000 1.130 212 Y CA -0.461 57.605 58.100 -0.056 0.000 1.163 212 Y CB 0.997 39.492 38.460 0.059 0.000 1.207 212 Y HN 0.446 nan 8.280 nan 0.000 0.471 213 V N 5.633 125.441 119.914 -0.177 0.000 2.487 213 V HA 0.440 4.557 4.120 -0.006 0.000 0.298 213 V C -0.591 175.542 176.094 0.064 0.000 1.028 213 V CA -0.813 61.513 62.300 0.043 0.000 0.860 213 V CB 0.898 32.784 31.823 0.104 0.000 0.991 213 V HN 0.991 nan 8.190 nan 0.000 0.427 214 C N 2.189 121.631 119.300 0.237 0.000 2.889 214 C HA 0.996 5.453 4.460 -0.006 0.000 0.307 214 C C 0.459 175.570 174.990 0.201 0.000 1.251 214 C CA -0.539 58.626 59.018 0.245 0.000 1.593 214 C CB 1.229 29.185 27.740 0.360 0.000 2.104 214 C HN 1.063 nan 8.230 nan 0.000 0.476 215 G N 0.570 109.472 108.800 0.171 0.000 2.348 215 G HA2 0.487 4.443 3.960 -0.006 0.000 0.312 215 G HA3 0.487 4.443 3.960 -0.006 0.000 0.312 215 G C 0.461 175.451 174.900 0.150 0.000 1.126 215 G CA 0.100 45.287 45.100 0.145 0.000 0.865 215 G HN 1.056 nan 8.290 nan 0.000 0.474 216 E N 0.901 121.178 120.200 0.129 0.000 2.204 216 E HA -0.213 4.133 4.350 -0.006 0.000 0.195 216 E C 1.511 178.173 176.600 0.103 0.000 0.990 216 E CA 1.053 57.523 56.400 0.118 0.000 0.821 216 E CB -0.024 29.736 29.700 0.099 0.000 0.750 216 E HN 0.644 nan 8.360 nan 0.000 0.477 217 Q N 0.522 120.382 119.800 0.100 0.000 2.444 217 Q HA -0.004 4.332 4.340 -0.006 0.000 0.206 217 Q C -0.090 175.969 176.000 0.099 0.000 0.948 217 Q CA 0.331 56.188 55.803 0.090 0.000 0.946 217 Q CB 0.227 29.016 28.738 0.085 0.000 1.027 217 Q HN 0.182 nan 8.270 nan 0.000 0.513 218 D N 0.370 120.846 120.400 0.127 0.000 2.499 218 D HA 0.041 4.678 4.640 -0.006 0.000 0.225 218 D C 0.916 177.303 176.300 0.145 0.000 1.124 218 D CA -0.194 53.899 54.000 0.154 0.000 0.938 218 D CB 0.777 41.716 40.800 0.232 0.000 1.014 218 D HN 0.054 nan 8.370 nan 0.000 0.517 219 S N 3.485 119.237 115.700 0.088 0.000 2.368 219 S HA -0.239 4.228 4.470 -0.006 0.000 0.225 219 S C 1.830 176.440 174.600 0.017 0.000 1.030 219 S CA 0.953 59.182 58.200 0.049 0.000 0.999 219 S CB -0.134 63.081 63.200 0.026 0.000 0.844 219 S HN 0.473 nan 8.310 nan 0.000 0.459 220 K N 0.401 120.804 120.400 0.004 0.000 2.009 220 K HA -0.062 4.255 4.320 -0.006 0.000 0.210 220 K C 1.641 178.077 176.600 -0.272 0.000 1.049 220 K CA 1.789 57.989 56.287 -0.145 0.000 0.929 220 K CB -0.343 32.046 32.500 -0.185 0.000 0.714 220 K HN 0.446 nan 8.250 nan 0.000 0.440 221 F N 0.969 120.923 119.950 0.007 0.000 2.512 221 F HA 0.005 4.529 4.527 -0.007 0.000 0.296 221 F C 2.628 178.437 175.800 0.015 0.000 1.110 221 F CA 0.489 58.507 58.000 0.030 0.000 1.446 221 F CB -0.143 38.963 39.000 0.177 0.000 1.092 221 F HN 0.174 nan 8.300 nan 0.000 0.554 222 Q N 0.840 120.730 119.800 0.150 0.000 2.084 222 Q HA -0.224 4.113 4.340 -0.006 0.000 0.202 222 Q C 2.237 178.191 176.000 -0.077 0.000 0.978 222 Q CA 1.503 57.341 55.803 0.059 0.000 0.844 222 Q CB -0.360 28.433 28.738 0.091 0.000 0.898 222 Q HN 0.367 nan 8.270 nan 0.000 0.426 223 Q N 0.332 120.080 119.800 -0.086 0.000 2.119 223 Q HA -0.087 4.249 4.340 -0.006 0.000 0.201 223 Q C 2.327 178.220 176.000 -0.178 0.000 0.972 223 Q CA 0.911 56.642 55.803 -0.121 0.000 0.847 223 Q CB -0.237 28.440 28.738 -0.101 0.000 0.903 223 Q HN 0.471 nan 8.270 nan 0.000 0.433 224 L N 0.247 121.335 121.223 -0.225 0.000 2.042 224 L HA -0.193 4.144 4.340 -0.006 0.000 0.210 224 L C 2.616 179.322 176.870 -0.275 0.000 1.076 224 L CA 1.276 55.979 54.840 -0.228 0.000 0.749 224 L CB -0.737 41.090 42.059 -0.386 0.000 0.893 224 L HN 0.181 nan 8.230 nan 0.000 0.432 225 A N -0.314 122.238 122.820 -0.446 0.000 1.877 225 A HA -0.259 4.057 4.320 -0.006 0.000 0.216 225 A C 2.279 179.367 177.584 -0.827 0.000 1.186 225 A CA 1.839 53.450 52.037 -0.710 0.000 0.620 225 A CB -0.570 18.098 19.000 -0.553 0.000 0.822 225 A HN 0.454 nan 8.150 nan 0.000 0.443 226 E N 0.239 120.010 120.200 -0.715 0.000 2.110 226 E HA -0.166 4.180 4.350 -0.006 0.000 0.193 226 E C 1.994 178.442 176.600 -0.254 0.000 0.988 226 E CA 1.545 57.626 56.400 -0.530 0.000 0.804 226 E CB -0.077 29.497 29.700 -0.210 0.000 0.745 226 E HN 0.728 nan 8.360 nan 0.000 0.458 227 S N -0.342 115.232 115.700 -0.210 0.000 2.558 227 S HA -0.030 4.437 4.470 -0.006 0.000 0.217 227 S C 1.912 176.420 174.600 -0.153 0.000 0.975 227 S CA 0.611 58.732 58.200 -0.132 0.000 0.912 227 S CB 0.232 63.372 63.200 -0.100 0.000 0.776 227 S HN 0.265 nan 8.310 nan 0.000 0.526 228 S N 1.228 116.796 115.700 -0.219 0.000 2.428 228 S HA 0.285 4.752 4.470 -0.006 0.000 0.230 228 S C 1.914 176.380 174.600 -0.222 0.000 1.014 228 S CA 0.884 58.896 58.200 -0.313 0.000 0.957 228 S CB -1.077 61.887 63.200 -0.393 0.000 0.784 228 S HN 1.476 nan 8.310 nan 0.000 0.499 229 G N 0.718 109.450 108.800 -0.114 0.000 2.179 229 G HA2 -0.224 3.733 3.960 -0.006 0.000 0.260 229 G HA3 -0.224 3.733 3.960 -0.006 0.000 0.260 229 G C -0.020 174.879 174.900 -0.003 0.000 0.977 229 G CA 0.397 45.471 45.100 -0.042 0.000 0.641 229 G HN 0.557 nan 8.290 nan 0.000 0.533 230 L N 1.462 122.683 121.223 -0.004 0.000 2.399 230 L HA 0.567 4.903 4.340 -0.006 0.000 0.266 230 L C 1.498 178.470 176.870 0.169 0.000 1.114 230 L CA -0.101 54.779 54.840 0.067 0.000 0.804 230 L CB 1.360 43.468 42.059 0.080 0.000 1.146 230 L HN 0.386 nan 8.230 nan 0.000 0.451 231 S N 1.745 117.539 115.700 0.158 0.000 2.549 231 S HA 0.263 4.729 4.470 -0.006 0.000 0.283 231 S C -0.782 173.848 174.600 0.051 0.000 1.320 231 S CA -0.251 58.052 58.200 0.170 0.000 1.058 231 S CB 0.212 63.548 63.200 0.227 0.000 0.882 231 S HN 0.497 nan 8.310 nan 0.000 0.498 232 Y N -0.043 120.161 120.300 -0.160 0.000 2.571 232 Y HA 0.751 5.297 4.550 -0.006 0.000 0.341 232 Y C -0.927 174.920 175.900 -0.087 0.000 1.076 232 Y CA -1.117 56.800 58.100 -0.304 0.000 1.029 232 Y CB 0.875 39.322 38.460 -0.022 0.000 1.308 232 Y HN 0.545 nan 8.280 nan 0.000 0.461 233 S N 2.315 118.047 115.700 0.054 0.000 2.472 233 S HA 0.367 4.833 4.470 -0.006 0.000 0.303 233 S C -1.227 173.512 174.600 0.232 0.000 1.099 233 S CA -0.867 57.417 58.200 0.139 0.000 1.077 233 S CB 1.461 64.801 63.200 0.232 0.000 1.031 233 S HN 0.678 nan 8.310 nan 0.000 0.487 234 Q N 2.933 122.836 119.800 0.172 0.000 2.357 234 Q HA 0.480 4.817 4.340 -0.006 0.000 0.266 234 Q C -1.599 174.486 176.000 0.141 0.000 1.021 234 Q CA -0.526 55.412 55.803 0.225 0.000 0.784 234 Q CB 0.865 29.764 28.738 0.267 0.000 1.243 234 Q HN 0.488 nan 8.270 nan 0.000 0.465 235 V N 3.326 123.324 119.914 0.141 0.000 2.406 235 V HA 0.457 4.574 4.120 -0.006 0.000 0.272 235 V C 0.405 176.555 176.094 0.093 0.000 1.043 235 V CA -0.518 61.846 62.300 0.108 0.000 0.915 235 V CB 0.878 32.772 31.823 0.118 0.000 0.988 235 V HN 0.905 nan 8.190 nan 0.000 0.466 236 A N 4.824 127.687 122.820 0.072 0.000 2.483 236 A HA 0.381 4.697 4.320 -0.006 0.000 0.238 236 A C 0.803 178.422 177.584 0.058 0.000 1.070 236 A CA -0.048 52.026 52.037 0.062 0.000 0.770 236 A CB -0.007 19.022 19.000 0.048 0.000 1.008 236 A HN 0.960 nan 8.150 nan 0.000 0.497 237 Q N -2.318 117.516 119.800 0.057 0.000 2.463 237 Q HA -0.198 4.139 4.340 -0.006 0.000 0.299 237 Q C -0.166 175.867 176.000 0.054 0.000 1.353 237 Q CA 1.336 57.170 55.803 0.051 0.000 0.828 237 Q CB -2.398 26.364 28.738 0.040 0.000 1.157 237 Q HN 1.960 nan 8.270 nan 0.000 0.436 238 A N -1.818 121.042 122.820 0.067 0.000 2.604 238 A HA 0.871 5.187 4.320 -0.006 0.000 0.295 238 A C 0.339 177.977 177.584 0.090 0.000 1.067 238 A CA -0.052 52.027 52.037 0.070 0.000 0.683 238 A CB 1.469 20.509 19.000 0.067 0.000 1.281 238 A HN 0.373 nan 8.150 nan 0.000 0.407 239 G N -0.792 108.068 108.800 0.101 0.000 3.271 239 G HA2 0.390 4.347 3.960 -0.006 0.000 0.174 239 G HA3 0.390 4.347 3.960 -0.006 0.000 0.174 239 G C 0.777 175.760 174.900 0.139 0.000 1.385 239 G CA 0.742 45.919 45.100 0.129 0.000 0.979 239 G HN 0.958 nan 8.290 nan 0.000 0.610 240 H N 1.121 120.206 119.070 0.025 0.000 2.321 240 H HA -0.067 4.486 4.556 -0.005 0.000 0.300 240 H C 1.131 176.520 175.328 0.102 0.000 1.087 240 H CA 1.680 57.719 56.048 -0.015 0.000 1.319 240 H CB 0.034 29.669 29.762 -0.211 0.000 1.379 240 H HN 0.386 nan 8.280 nan 0.000 0.501 241 N N 0.972 119.731 118.700 0.100 0.000 3.188 241 N HA 0.003 4.740 4.740 -0.006 0.000 0.279 241 N C 0.748 176.014 175.510 -0.407 0.000 1.213 241 N CA 0.099 52.977 53.050 -0.288 0.000 1.138 241 N CB 0.393 38.767 38.487 -0.188 0.000 1.417 241 N HN 0.135 nan 8.380 nan 0.000 0.526 242 V N 1.119 120.868 119.914 -0.276 0.000 2.332 242 V HA -0.302 3.815 4.120 -0.006 0.000 0.248 242 V C 2.508 178.443 176.094 -0.266 0.000 1.055 242 V CA 2.098 64.324 62.300 -0.123 0.000 1.038 242 V CB -1.030 30.872 31.823 0.131 0.000 0.651 242 V HN 0.758 nan 8.190 nan 0.000 0.450 243 H N -1.146 117.592 119.070 -0.553 0.000 2.489 243 H HA -0.179 4.373 4.556 -0.006 0.000 0.293 243 H C 2.060 177.128 175.328 -0.434 0.000 1.066 243 H CA 1.790 57.416 56.048 -0.704 0.000 1.305 243 H CB -0.338 28.698 29.762 -1.211 0.000 1.386 243 H HN 0.512 nan 8.280 nan 0.000 0.551 244 H N 0.969 119.580 119.070 -0.765 0.000 2.399 244 H HA 0.092 4.644 4.556 -0.006 0.000 0.300 244 H C 1.963 177.154 175.328 -0.227 0.000 1.048 244 H CA 1.047 56.835 56.048 -0.433 0.000 1.370 244 H CB 0.338 29.814 29.762 -0.476 0.000 1.428 244 H HN 0.569 nan 8.280 nan 0.000 0.534 245 E N 0.339 120.497 120.200 -0.069 0.000 2.122 245 E HA -0.024 4.323 4.350 -0.006 0.000 0.190 245 E C 0.221 176.818 176.600 -0.005 0.000 0.977 245 E CA 0.546 56.931 56.400 -0.025 0.000 0.820 245 E CB 0.457 30.152 29.700 -0.008 0.000 0.770 245 E HN 0.244 nan 8.360 nan 0.000 0.462 246 Q N -0.163 119.635 119.800 -0.003 0.000 3.048 246 Q HA 0.131 4.467 4.340 -0.006 0.000 0.337 246 Q C -2.160 173.865 176.000 0.041 0.000 0.845 246 Q CA -1.174 54.642 55.803 0.022 0.000 0.942 246 Q CB 1.279 30.044 28.738 0.045 0.000 1.454 246 Q HN 0.184 nan 8.270 nan 0.000 0.392 247 P HA -0.230 nan 4.420 nan 0.000 0.218 247 P C 1.274 178.551 177.300 -0.039 0.000 1.148 247 P CA 1.237 64.389 63.100 0.087 0.000 0.822 247 P CB 0.514 32.310 31.700 0.160 0.000 0.784 248 Q N -0.035 119.569 119.800 -0.327 0.000 2.083 248 Q HA -0.091 4.245 4.340 -0.006 0.000 0.198 248 Q C 2.214 178.105 176.000 -0.180 0.000 0.969 248 Q CA 1.577 57.022 55.803 -0.597 0.000 0.838 248 Q CB -0.525 27.827 28.738 -0.644 0.000 0.900 248 Q HN 0.102 nan 8.270 nan 0.000 0.436 249 A N 0.210 122.990 122.820 -0.065 0.000 1.902 249 A HA -0.186 4.131 4.320 -0.006 0.000 0.217 249 A C 1.840 179.451 177.584 0.045 0.000 1.181 249 A CA 1.190 53.227 52.037 -0.000 0.000 0.623 249 A CB -0.936 18.082 19.000 0.029 0.000 0.818 249 A HN 0.593 nan 8.150 nan 0.000 0.443 250 F N 0.787 120.730 119.950 -0.011 0.000 2.102 250 F HA -0.072 4.452 4.527 -0.005 0.000 0.298 250 F C 2.568 178.384 175.800 0.027 0.000 1.105 250 F CA 1.314 59.338 58.000 0.039 0.000 1.239 250 F CB -0.282 38.777 39.000 0.098 0.000 0.991 250 F HN 0.250 nan 8.300 nan 0.000 0.474 251 A N -0.154 122.786 122.820 0.199 0.000 1.933 251 A HA -0.246 4.071 4.320 -0.006 0.000 0.218 251 A C 2.231 179.794 177.584 -0.036 0.000 1.175 251 A CA 1.838 53.941 52.037 0.109 0.000 0.628 251 A CB -0.819 18.278 19.000 0.162 0.000 0.814 251 A HN 0.459 nan 8.150 nan 0.000 0.444 252 K N -0.241 120.123 120.400 -0.059 0.000 2.097 252 K HA -0.097 4.220 4.320 -0.006 0.000 0.206 252 K C 1.726 178.234 176.600 -0.152 0.000 1.049 252 K CA 1.551 57.783 56.287 -0.092 0.000 0.933 252 K CB -0.307 32.156 32.500 -0.062 0.000 0.717 252 K HN 0.543 nan 8.250 nan 0.000 0.442 253 I N 0.323 120.772 120.570 -0.202 0.000 2.202 253 I HA -0.256 3.910 4.170 -0.006 0.000 0.242 253 I C 2.121 178.054 176.117 -0.307 0.000 1.091 253 I CA 0.825 61.960 61.300 -0.275 0.000 1.368 253 I CB -0.197 37.599 38.000 -0.340 0.000 1.058 253 I HN -0.029 nan 8.210 nan 0.000 0.410 254 V N 0.571 120.294 119.914 -0.319 0.000 2.287 254 V HA -0.346 3.771 4.120 -0.006 0.000 0.248 254 V C 2.508 178.468 176.094 -0.224 0.000 1.053 254 V CA 2.130 64.285 62.300 -0.242 0.000 1.027 254 V CB -0.843 30.888 31.823 -0.154 0.000 0.646 254 V HN 0.521 nan 8.190 nan 0.000 0.447 255 Q N 0.147 119.803 119.800 -0.240 0.000 2.096 255 Q HA -0.134 4.202 4.340 -0.006 0.000 0.204 255 Q C 1.428 177.116 176.000 -0.520 0.000 0.982 255 Q CA 1.435 57.005 55.803 -0.388 0.000 0.850 255 Q CB -0.205 28.320 28.738 -0.355 0.000 0.901 255 Q HN 0.700 nan 8.270 nan 0.000 0.422 259 H N 1.411 120.452 119.070 -0.049 0.000 2.422 259 H HA -0.086 4.466 4.556 -0.006 0.000 0.298 259 H C 2.418 177.722 175.328 -0.040 0.000 1.098 259 H CA 1.951 57.973 56.048 -0.042 0.000 1.315 259 H CB -0.288 29.447 29.762 -0.046 0.000 1.382 259 H HN 0.472 nan 8.280 nan 0.000 0.523 260 S N 0.294 116.038 115.700 0.074 0.000 2.481 260 S HA -0.047 4.420 4.470 -0.006 0.000 0.231 260 S C 1.967 176.575 174.600 0.014 0.000 0.996 260 S CA 0.946 59.161 58.200 0.024 0.000 0.942 260 S CB -0.489 62.704 63.200 -0.010 0.000 0.768 260 S HN 0.609 nan 8.310 nan 0.000 0.520 261 I N -1.241 119.338 120.570 0.015 0.000 3.939 261 I HA 0.491 4.657 4.170 -0.006 0.000 0.313 261 I C 0.236 176.360 176.117 0.013 0.000 1.274 261 I CA -0.685 60.620 61.300 0.007 0.000 1.301 261 I CB 0.152 38.150 38.000 -0.004 0.000 1.105 261 I HN 0.334 nan 8.210 nan 0.000 0.427 262 I N -2.046 118.538 120.570 0.024 0.000 3.074 262 I HA 0.655 4.821 4.170 -0.006 0.000 0.310 262 I C -1.338 174.793 176.117 0.023 0.000 1.153 262 I CA -0.788 60.525 61.300 0.022 0.000 0.993 262 I CB 1.827 39.841 38.000 0.023 0.000 1.237 262 I HN -0.226 nan 8.210 nan 0.000 0.443 263 D N 0.000 120.405 120.400 0.008 0.000 6.856 263 D HA 0.000 4.637 4.640 -0.006 0.000 0.175 263 D CA 0.000 53.996 54.000 -0.006 0.000 0.868 263 D CB 0.000 40.792 40.800 -0.014 0.000 0.688 263 D HN 0.000 nan 8.370 nan 0.000 0.683