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 2w7u_1_D DATA FIRST_RESID 1 DATA SEQUENCE EKNVKEITDA TKEPYNSVVA FVGGTGVVVG KNTIVTNKHI AKSNDIFKNR DATA SEQUENCE VSAHHSSKGK GGGNYDVKDI VEYPGKEDLA IVHVHETSTE GLNFNKNVSY DATA SEQUENCE TKFADGAKVK DRISVIGYPK GAQTKYKMFE STGTINHISG TFMEFDAYAQ DATA SEQUENCE PGNSGSPVLN SKHELIGILY AGSGKDESEK NFGVYFTPQL KEFIQNNIEK 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 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.637 176.600 0.062 0.000 1.382 1 E CA 0.000 56.432 56.400 0.053 0.000 0.976 1 E CB 0.000 29.734 29.700 0.056 0.000 0.812 2 K N 1.770 122.161 120.400 -0.015 0.000 3.122 2 K HA 0.268 4.587 4.320 -0.003 0.000 0.193 2 K C -0.599 175.932 176.600 -0.115 0.000 1.141 2 K CA -0.284 55.920 56.287 -0.138 0.000 0.975 2 K CB 0.237 32.584 32.500 -0.255 0.000 1.173 2 K HN 0.127 nan 8.250 nan 0.000 0.546 3 N N 1.387 120.071 118.700 -0.026 0.000 2.817 3 N HA 0.138 4.876 4.740 -0.003 0.000 0.234 3 N C -1.487 174.039 175.510 0.027 0.000 1.066 3 N CA -0.285 52.763 53.050 -0.005 0.000 0.926 3 N CB 0.783 39.280 38.487 0.017 0.000 1.176 3 N HN -0.082 nan 8.380 nan 0.000 0.506 4 V N 2.098 122.019 119.914 0.011 0.000 2.444 4 V HA 0.508 4.626 4.120 -0.003 0.000 0.294 4 V C -0.499 175.664 176.094 0.114 0.000 1.022 4 V CA -0.883 61.464 62.300 0.078 0.000 0.850 4 V CB 1.357 33.209 31.823 0.048 0.000 0.992 4 V HN 0.484 nan 8.190 nan 0.000 0.426 5 K N 1.990 122.476 120.400 0.144 0.000 2.316 5 K HA 0.681 4.999 4.320 -0.003 0.000 0.251 5 K C -0.521 176.132 176.600 0.088 0.000 0.934 5 K CA -0.969 55.383 56.287 0.108 0.000 0.802 5 K CB 2.258 34.775 32.500 0.028 0.000 1.171 5 K HN 0.904 nan 8.250 nan 0.000 0.426 6 E N 2.271 122.450 120.200 -0.035 0.000 2.344 6 E HA 0.121 4.469 4.350 -0.003 0.000 0.270 6 E C -0.351 176.039 176.600 -0.350 0.000 1.021 6 E CA -0.650 55.486 56.400 -0.440 0.000 0.887 6 E CB 0.437 29.842 29.700 -0.492 0.000 0.997 6 E HN 0.583 nan 8.360 nan 0.000 0.429 7 I N 5.954 126.262 120.570 -0.437 0.000 2.308 7 I HA 0.009 4.177 4.170 -0.003 0.000 0.293 7 I C 1.124 177.035 176.117 -0.344 0.000 1.078 7 I CA 0.035 61.077 61.300 -0.429 0.000 1.292 7 I CB 0.309 37.959 38.000 -0.583 0.000 1.423 7 I HN 0.718 nan 8.210 nan 0.000 0.493 8 T N 3.335 117.731 114.554 -0.263 0.000 2.812 8 T HA -0.074 4.274 4.350 -0.003 0.000 0.264 8 T C 0.711 175.318 174.700 -0.155 0.000 1.042 8 T CA 1.189 63.176 62.100 -0.188 0.000 1.140 8 T CB 0.013 68.799 68.868 -0.137 0.000 0.870 8 T HN 0.472 nan 8.240 nan 0.000 0.445 9 D N 0.609 120.914 120.400 -0.159 0.000 2.414 9 D HA 0.521 5.160 4.640 -0.003 0.000 0.232 9 D C -0.605 175.628 176.300 -0.112 0.000 1.070 9 D CA -0.370 53.566 54.000 -0.107 0.000 0.839 9 D CB 1.424 42.178 40.800 -0.076 0.000 1.079 9 D HN 0.154 nan 8.370 nan 0.000 0.521 10 A N 2.960 125.756 122.820 -0.041 0.000 2.833 10 A HA 0.206 4.524 4.320 -0.003 0.000 0.293 10 A C 1.331 178.877 177.584 -0.063 0.000 1.338 10 A CA -0.197 51.847 52.037 0.011 0.000 0.959 10 A CB 0.096 19.168 19.000 0.121 0.000 1.094 10 A HN 0.471 nan 8.150 nan 0.000 0.569 11 T N 0.292 114.801 114.554 -0.074 0.000 2.976 11 T HA 0.210 4.558 4.350 -0.003 0.000 0.257 11 T C 1.433 176.028 174.700 -0.177 0.000 1.051 11 T CA 1.546 63.554 62.100 -0.153 0.000 1.141 11 T CB -0.031 68.805 68.868 -0.053 0.000 0.881 11 T HN 0.696 nan 8.240 nan 0.000 0.461 12 K N 1.831 122.187 120.400 -0.073 0.000 2.098 12 K HA 0.432 4.750 4.320 -0.003 0.000 0.244 12 K C -0.091 176.437 176.600 -0.120 0.000 1.014 12 K CA -0.533 55.709 56.287 -0.074 0.000 0.917 12 K CB -0.023 32.466 32.500 -0.018 0.000 1.072 12 K HN 0.462 nan 8.250 nan 0.000 0.477 13 E N 1.305 121.390 120.200 -0.192 0.000 2.366 13 E HA 0.134 4.482 4.350 -0.003 0.000 0.266 13 E C -1.707 174.557 176.600 -0.560 0.000 1.051 13 E CA -1.637 54.582 56.400 -0.302 0.000 0.884 13 E CB 0.980 30.541 29.700 -0.231 0.000 1.006 13 E HN 0.522 nan 8.360 nan 0.000 0.417 14 P HA 0.024 nan 4.420 nan 0.000 0.261 14 P C -0.063 176.996 177.300 -0.402 0.000 1.352 14 P CA 0.410 63.184 63.100 -0.543 0.000 0.891 14 P CB 0.033 31.415 31.700 -0.530 0.000 1.383 15 Y N 1.340 121.533 120.300 -0.179 0.000 2.516 15 Y HA -0.048 4.500 4.550 -0.003 0.000 0.291 15 Y C 2.112 177.941 175.900 -0.119 0.000 1.131 15 Y CA 0.477 58.500 58.100 -0.129 0.000 1.281 15 Y CB -0.503 37.878 38.460 -0.132 0.000 1.013 15 Y HN 0.097 nan 8.280 nan 0.000 0.554 16 N N -0.334 118.292 118.700 -0.123 0.000 2.383 16 N HA -0.068 4.671 4.740 -0.003 0.000 0.192 16 N C 0.884 176.335 175.510 -0.099 0.000 1.141 16 N CA 0.887 53.730 53.050 -0.346 0.000 0.851 16 N CB -0.401 37.712 38.487 -0.623 0.000 0.976 16 N HN 0.269 nan 8.380 nan 0.000 0.465 17 S N -1.267 114.419 115.700 -0.024 0.000 2.540 17 S HA 0.200 4.668 4.470 -0.003 0.000 0.218 17 S C 0.381 175.064 174.600 0.139 0.000 0.977 17 S CA -0.516 57.709 58.200 0.041 0.000 0.918 17 S CB -0.074 63.128 63.200 0.003 0.000 0.806 17 S HN -0.008 nan 8.310 nan 0.000 0.496 18 V N 3.605 123.632 119.914 0.187 0.000 2.406 18 V HA 0.519 4.637 4.120 -0.003 0.000 0.272 18 V C 0.180 176.496 176.094 0.369 0.000 1.043 18 V CA -0.730 61.731 62.300 0.269 0.000 0.915 18 V CB 0.950 32.924 31.823 0.252 0.000 0.988 18 V HN 0.436 nan 8.190 nan 0.000 0.466 19 V N 2.511 122.637 119.914 0.354 0.000 2.630 19 V HA 0.959 5.077 4.120 -0.003 0.000 0.305 19 V C 0.277 176.506 176.094 0.225 0.000 1.046 19 V CA -0.949 61.511 62.300 0.266 0.000 0.934 19 V CB 1.654 33.576 31.823 0.165 0.000 1.003 19 V HN 0.922 nan 8.190 nan 0.000 0.451 20 A N 3.508 126.250 122.820 -0.130 0.000 2.276 20 A HA 0.768 5.086 4.320 -0.003 0.000 0.300 20 A C -0.561 176.848 177.584 -0.291 0.000 1.235 20 A CA -0.316 51.453 52.037 -0.446 0.000 0.867 20 A CB -0.210 18.145 19.000 -1.075 0.000 1.137 20 A HN 0.703 nan 8.150 nan 0.000 0.527 21 F N 1.473 121.356 119.950 -0.112 0.000 2.362 21 F HA 0.279 4.805 4.527 -0.002 0.000 0.311 21 F C 1.603 177.349 175.800 -0.091 0.000 1.161 21 F CA 0.092 58.045 58.000 -0.078 0.000 1.085 21 F CB 1.162 40.159 39.000 -0.004 0.000 1.311 21 F HN 0.299 nan 8.300 nan 0.000 0.524 22 V N 0.545 120.543 119.914 0.139 0.000 3.041 22 V HA 0.086 4.205 4.120 -0.003 0.000 0.260 22 V C 1.117 177.313 176.094 0.169 0.000 1.105 22 V CA 1.820 64.153 62.300 0.055 0.000 1.125 22 V CB -0.315 31.489 31.823 -0.031 0.000 0.730 22 V HN 0.822 nan 8.190 nan 0.000 0.479 23 G N -1.420 107.491 108.800 0.185 0.000 5.084 23 G HA2 0.595 4.553 3.960 -0.003 0.000 0.241 23 G HA3 0.595 4.553 3.960 -0.003 0.000 0.241 23 G C 0.009 175.014 174.900 0.175 0.000 0.918 23 G CA 0.462 45.663 45.100 0.168 0.000 0.754 23 G HN 0.789 nan 8.290 nan 0.000 0.478 24 G N -0.621 108.318 108.800 0.232 0.000 2.428 24 G HA2 0.590 4.548 3.960 -0.003 0.000 0.305 24 G HA3 0.590 4.548 3.960 -0.003 0.000 0.305 24 G C -1.357 173.730 174.900 0.310 0.000 1.260 24 G CA -0.152 45.071 45.100 0.204 0.000 0.853 24 G HN 0.411 nan 8.290 nan 0.000 0.480 25 T N -1.003 113.708 114.554 0.262 0.000 2.903 25 T HA 0.813 5.161 4.350 -0.003 0.000 0.299 25 T C -0.076 174.820 174.700 0.328 0.000 1.093 25 T CA 0.104 62.439 62.100 0.392 0.000 1.002 25 T CB 1.940 71.032 68.868 0.373 0.000 1.127 25 T HN 1.516 nan 8.240 nan 0.000 0.488 26 G N 0.085 109.162 108.800 0.460 0.000 2.695 26 G HA2 0.665 4.623 3.960 -0.003 0.000 0.290 26 G HA3 0.665 4.623 3.960 -0.003 0.000 0.290 26 G C -1.561 173.532 174.900 0.321 0.000 1.410 26 G CA -0.726 44.609 45.100 0.393 0.000 0.844 26 G HN 0.769 nan 8.290 nan 0.000 0.478 27 V N -0.202 119.866 119.914 0.256 0.000 2.495 27 V HA 0.559 4.678 4.120 -0.003 0.000 0.298 27 V C 0.197 176.407 176.094 0.193 0.000 1.031 27 V CA -1.030 61.392 62.300 0.203 0.000 0.871 27 V CB 1.449 33.365 31.823 0.155 0.000 0.988 27 V HN 0.585 nan 8.190 nan 0.000 0.432 28 V N 4.305 124.337 119.914 0.196 0.000 2.470 28 V HA 0.135 4.253 4.120 -0.003 0.000 0.276 28 V C 0.868 177.043 176.094 0.135 0.000 1.040 28 V CA 0.429 62.860 62.300 0.219 0.000 1.008 28 V CB 1.275 33.260 31.823 0.269 0.000 0.990 28 V HN 0.771 nan 8.190 nan 0.000 0.477 29 V N 3.861 123.809 119.914 0.056 0.000 3.635 29 V HA 0.623 4.742 4.120 -0.003 0.000 0.266 29 V C 0.863 176.834 176.094 -0.206 0.000 1.316 29 V CA 1.324 63.574 62.300 -0.082 0.000 1.060 29 V CB 0.497 32.270 31.823 -0.085 0.000 0.820 29 V HN 1.022 nan 8.190 nan 0.000 0.447 30 G N -0.468 108.143 108.800 -0.315 0.000 2.428 30 G HA2 0.233 4.191 3.960 -0.003 0.000 0.305 30 G HA3 0.233 4.191 3.960 -0.003 0.000 0.305 30 G C -1.218 173.275 174.900 -0.679 0.000 1.260 30 G CA -0.667 43.975 45.100 -0.763 0.000 0.853 30 G HN -0.011 nan 8.290 nan 0.000 0.480 31 K N 0.988 121.090 120.400 -0.497 0.000 2.382 31 K HA 0.124 4.442 4.320 -0.003 0.000 0.286 31 K C 0.369 176.973 176.600 0.005 0.000 1.062 31 K CA 0.736 56.954 56.287 -0.116 0.000 1.000 31 K CB -0.779 31.685 32.500 -0.061 0.000 0.954 31 K HN 0.569 nan 8.250 nan 0.000 0.470 32 N N 1.919 120.701 118.700 0.137 0.000 2.721 32 N HA -0.178 4.561 4.740 -0.003 0.000 0.249 32 N C -1.404 174.040 175.510 -0.110 0.000 1.072 32 N CA 0.931 53.886 53.050 -0.159 0.000 0.710 32 N CB -0.729 37.652 38.487 -0.177 0.000 0.993 32 N HN 0.492 nan 8.380 nan 0.000 0.547 33 T N 0.780 115.333 114.554 -0.001 0.000 2.890 33 T HA 0.596 4.944 4.350 -0.003 0.000 0.295 33 T C -0.193 174.514 174.700 0.012 0.000 0.993 33 T CA -0.438 61.656 62.100 -0.011 0.000 0.979 33 T CB 1.657 70.523 68.868 -0.004 0.000 0.967 33 T HN 0.092 nan 8.240 nan 0.000 0.441 34 I N 2.501 123.064 120.570 -0.011 0.000 2.474 34 I HA 0.541 4.709 4.170 -0.003 0.000 0.294 34 I C -0.496 175.675 176.117 0.089 0.000 1.005 34 I CA -1.213 60.149 61.300 0.104 0.000 1.113 34 I CB 2.142 40.256 38.000 0.191 0.000 1.289 34 I HN 0.267 nan 8.210 nan 0.000 0.436 35 V N 4.828 124.823 119.914 0.135 0.000 2.398 35 V HA 0.600 4.718 4.120 -0.003 0.000 0.286 35 V C 0.031 176.211 176.094 0.144 0.000 1.026 35 V CA -0.058 62.326 62.300 0.140 0.000 0.868 35 V CB 1.554 33.496 31.823 0.198 0.000 0.982 35 V HN 0.889 nan 8.190 nan 0.000 0.443 36 T N 3.560 118.151 114.554 0.060 0.000 2.645 36 T HA 0.380 4.728 4.350 -0.003 0.000 0.300 36 T C -0.728 173.932 174.700 -0.067 0.000 1.210 36 T CA -0.708 61.360 62.100 -0.054 0.000 1.034 36 T CB 1.550 70.203 68.868 -0.357 0.000 1.537 36 T HN 0.549 nan 8.240 nan 0.000 0.492 37 N N 1.282 119.883 118.700 -0.165 0.000 2.399 37 N HA 0.303 5.041 4.740 -0.003 0.000 0.250 37 N C 0.988 176.371 175.510 -0.212 0.000 1.272 37 N CA -0.168 52.780 53.050 -0.170 0.000 0.928 37 N CB 0.584 38.878 38.487 -0.321 0.000 1.158 37 N HN 0.522 nan 8.380 nan 0.000 0.463 38 K N 0.129 120.479 120.400 -0.084 0.000 2.057 38 K HA -0.114 4.204 4.320 -0.003 0.000 0.206 38 K C 1.660 178.242 176.600 -0.029 0.000 1.050 38 K CA 0.988 57.267 56.287 -0.014 0.000 0.935 38 K CB -0.134 32.411 32.500 0.076 0.000 0.715 38 K HN 0.610 nan 8.250 nan 0.000 0.439 39 H N 0.007 119.087 119.070 0.018 0.000 2.502 39 H HA 0.041 4.595 4.556 -0.003 0.000 0.283 39 H C 1.692 177.017 175.328 -0.005 0.000 1.015 39 H CA 0.639 56.700 56.048 0.022 0.000 1.298 39 H CB 0.064 29.851 29.762 0.041 0.000 1.411 39 H HN 0.063 nan 8.280 nan 0.000 0.556 40 I N 1.508 121.787 120.570 -0.485 0.000 2.406 40 I HA -0.035 4.134 4.170 -0.003 0.000 0.249 40 I C 2.824 178.750 176.117 -0.318 0.000 1.122 40 I CA 0.974 62.044 61.300 -0.383 0.000 1.431 40 I CB -1.131 36.524 38.000 -0.575 0.000 1.087 40 I HN 0.300 nan 8.210 nan 0.000 0.424 41 A N 1.281 123.921 122.820 -0.300 0.000 1.854 41 A HA -0.148 4.170 4.320 -0.003 0.000 0.214 41 A C 2.353 179.951 177.584 0.023 0.000 1.192 41 A CA 2.096 54.052 52.037 -0.135 0.000 0.611 41 A CB -0.888 18.055 19.000 -0.095 0.000 0.832 41 A HN 0.382 nan 8.150 nan 0.000 0.442 42 K N 0.253 120.667 120.400 0.022 0.000 2.591 42 K HA 0.548 4.866 4.320 -0.003 0.000 0.197 42 K C 0.763 177.414 176.600 0.084 0.000 1.026 42 K CA 0.983 57.309 56.287 0.064 0.000 1.127 42 K CB -2.007 30.532 32.500 0.064 0.000 0.871 42 K HN 1.034 nan 8.250 nan 0.000 0.507 43 S N 0.604 116.354 115.700 0.083 0.000 2.673 43 S HA 0.362 4.830 4.470 -0.003 0.000 0.308 43 S C 0.569 175.246 174.600 0.128 0.000 1.246 43 S CA 0.310 58.572 58.200 0.104 0.000 1.077 43 S CB -1.229 nan 63.200 nan 0.000 0.814 43 S HN 1.034 nan 8.310 nan 0.000 0.503 44 N N 1.089 119.875 118.700 0.143 0.000 2.472 44 N HA 0.554 5.292 4.740 -0.003 0.000 0.277 44 N C -0.015 175.622 175.510 0.211 0.000 1.081 44 N CA -0.009 53.131 53.050 0.151 0.000 0.973 44 N CB 0.698 nan 38.487 nan 0.000 1.105 44 N HN 1.012 nan 8.380 nan 0.000 0.470 45 D N 1.275 121.778 120.400 0.171 0.000 2.749 45 D HA 0.487 5.126 4.640 -0.003 0.000 0.338 45 D C 1.382 177.758 176.300 0.127 0.000 1.236 45 D CA 0.276 54.394 54.000 0.196 0.000 0.845 45 D CB -0.907 nan 40.800 nan 0.000 1.080 45 D HN 0.714 nan 8.370 nan 0.000 0.497 46 I N -0.474 120.137 120.570 0.068 0.000 4.376 46 I HA -0.222 3.947 4.170 -0.003 0.000 0.101 46 I C 1.651 177.775 176.117 0.013 0.000 0.697 46 I CA 0.656 61.907 61.300 -0.083 0.000 0.853 46 I CB -2.246 35.463 38.000 -0.484 0.000 0.698 46 I HN 0.829 nan 8.210 nan 0.000 0.284 47 F N 1.053 121.019 119.950 0.025 0.000 2.119 47 F HA -0.214 4.311 4.527 -0.003 0.000 0.198 47 F C 0.833 176.652 175.800 0.032 0.000 1.017 47 F CA 0.279 58.297 58.000 0.030 0.000 0.825 47 F CB -0.659 38.364 39.000 0.039 0.000 1.004 47 F HN 0.396 nan 8.300 nan 0.000 0.775 48 K N 2.360 122.889 120.400 0.214 0.000 2.350 48 K HA 0.044 4.362 4.320 -0.003 0.000 0.279 48 K C 0.374 177.035 176.600 0.101 0.000 1.027 48 K CA -0.550 55.812 56.287 0.125 0.000 0.969 48 K CB 0.539 33.087 32.500 0.081 0.000 0.954 48 K HN 0.310 nan 8.250 nan 0.000 0.474 49 N N 3.570 122.327 118.700 0.094 0.000 2.405 49 N HA 0.050 4.788 4.740 -0.003 0.000 0.260 49 N C -0.914 174.616 175.510 0.034 0.000 1.152 49 N CA 0.358 53.458 53.050 0.082 0.000 0.948 49 N CB 0.315 38.868 38.487 0.109 0.000 1.111 49 N HN 0.391 nan 8.380 nan 0.000 0.485 50 R N 1.433 121.919 120.500 -0.023 0.000 2.686 50 R HA 0.472 4.811 4.340 -0.003 0.000 0.283 50 R C -0.764 175.400 176.300 -0.226 0.000 0.978 50 R CA -0.925 55.121 56.100 -0.089 0.000 0.897 50 R CB 1.787 32.036 30.300 -0.085 0.000 1.192 50 R HN 0.334 nan 8.270 nan 0.000 0.457 51 V N -1.186 118.572 119.914 -0.260 0.000 2.881 51 V HA 0.714 4.833 4.120 -0.003 0.000 0.316 51 V C -0.373 175.597 176.094 -0.208 0.000 1.070 51 V CA -0.656 61.405 62.300 -0.399 0.000 0.976 51 V CB 1.947 33.465 31.823 -0.509 0.000 1.038 51 V HN 0.662 nan 8.190 nan 0.000 0.446 52 S N 1.949 117.501 115.700 -0.246 0.000 2.552 52 S HA 0.754 5.222 4.470 -0.003 0.000 0.314 52 S C -0.081 174.486 174.600 -0.055 0.000 1.099 52 S CA -0.022 58.079 58.200 -0.165 0.000 1.070 52 S CB 0.787 63.800 63.200 -0.311 0.000 0.998 52 S HN 1.799 nan 8.310 nan 0.000 0.474 53 A N 4.486 127.331 122.820 0.041 0.000 2.396 53 A HA 0.440 4.759 4.320 -0.003 0.000 0.279 53 A C 0.507 177.926 177.584 -0.276 0.000 1.165 53 A CA 0.285 52.337 52.037 0.025 0.000 0.824 53 A CB -0.954 18.119 19.000 0.120 0.000 1.100 53 A HN 1.840 nan 8.150 nan 0.000 0.516 54 H N 0.468 119.653 119.070 0.192 0.000 2.315 54 H HA -0.240 4.314 4.556 -0.003 0.000 0.324 54 H C 0.130 175.594 175.328 0.228 0.000 0.996 54 H CA 1.118 57.306 56.048 0.235 0.000 1.090 54 H CB -2.171 27.672 29.762 0.136 0.000 1.580 54 H HN 0.787 nan 8.280 nan 0.000 0.374 55 H N 1.385 120.538 119.070 0.138 0.000 2.848 55 H HA 0.355 4.909 4.556 -0.003 0.000 0.341 55 H C 0.165 175.646 175.328 0.256 0.000 1.060 55 H CA 0.856 56.972 56.048 0.112 0.000 1.444 55 H CB 0.877 30.642 29.762 0.005 0.000 1.446 55 H HN 0.763 nan 8.280 nan 0.000 0.583 56 S N 1.841 117.376 115.700 -0.274 0.000 2.705 56 S HA 0.196 4.664 4.470 -0.003 0.000 0.280 56 S C 0.976 175.421 174.600 -0.259 0.000 1.174 56 S CA -0.263 57.861 58.200 -0.126 0.000 0.823 56 S CB 1.179 64.331 63.200 -0.080 0.000 1.162 56 S HN 0.608 nan 8.310 nan 0.000 0.487 57 S N -0.216 115.414 115.700 -0.115 0.000 2.371 57 S HA 0.224 4.692 4.470 -0.003 0.000 0.224 57 S C 0.956 175.504 174.600 -0.087 0.000 1.029 57 S CA 0.905 59.062 58.200 -0.071 0.000 0.978 57 S CB -0.844 62.330 63.200 -0.044 0.000 0.833 57 S HN 1.463 nan 8.310 nan 0.000 0.466 58 K N 0.560 120.904 120.400 -0.093 0.000 2.753 58 K HA 0.697 5.015 4.320 -0.003 0.000 0.185 58 K C 0.405 176.961 176.600 -0.074 0.000 1.071 58 K CA -0.204 56.038 56.287 -0.074 0.000 0.999 58 K CB 0.399 32.865 32.500 -0.057 0.000 1.244 58 K HN 0.407 nan 8.250 nan 0.000 0.594 59 G N -0.634 108.119 108.800 -0.079 0.000 2.687 59 G HA2 0.402 4.361 3.960 -0.003 0.000 0.201 59 G HA3 0.402 4.361 3.960 -0.003 0.000 0.201 59 G C 0.775 175.665 174.900 -0.017 0.000 1.211 59 G CA 1.084 46.156 45.100 -0.046 0.000 0.637 59 G HN 1.666 nan 8.290 nan 0.000 0.900 60 K N 0.104 120.479 120.400 -0.042 0.000 4.361 60 K HA 0.056 4.375 4.320 -0.003 0.000 0.294 60 K C 1.042 177.660 176.600 0.029 0.000 0.970 60 K CA 1.609 57.883 56.287 -0.021 0.000 0.913 60 K CB -2.287 30.208 32.500 -0.010 0.000 1.583 60 K HN 1.589 nan 8.250 nan 0.000 0.438 61 G N -0.273 108.521 108.800 -0.011 0.000 3.137 61 G HA2 0.681 4.639 3.960 -0.003 0.000 0.163 61 G HA3 0.681 4.639 3.960 -0.003 0.000 0.163 61 G C 1.447 176.282 174.900 -0.108 0.000 1.602 61 G CA 0.657 45.706 45.100 -0.085 0.000 1.067 61 G HN 1.335 nan 8.290 nan 0.000 0.568 62 G N -1.780 106.911 108.800 -0.180 0.000 2.710 62 G HA2 0.456 4.414 3.960 -0.003 0.000 0.215 62 G HA3 0.456 4.414 3.960 -0.003 0.000 0.215 62 G C 0.548 175.440 174.900 -0.013 0.000 1.345 62 G CA 0.834 45.776 45.100 -0.262 0.000 0.812 62 G HN 1.902 nan 8.290 nan 0.000 0.606 63 G N -0.049 108.682 108.800 -0.115 0.000 2.733 63 G HA2 0.201 4.159 3.960 -0.003 0.000 0.223 63 G HA3 0.201 4.159 3.960 -0.003 0.000 0.223 63 G C -1.298 173.429 174.900 -0.288 0.000 3.546 63 G CA -0.633 44.399 45.100 -0.114 0.000 0.654 63 G HN 0.399 nan 8.290 nan 0.000 0.432 64 N N 0.875 119.225 118.700 -0.583 0.000 2.621 64 N HA 0.375 5.114 4.740 -0.003 0.000 0.271 64 N C -1.486 173.747 175.510 -0.461 0.000 1.181 64 N CA -0.419 52.398 53.050 -0.390 0.000 0.805 64 N CB 1.498 39.835 38.487 -0.251 0.000 1.351 64 N HN 0.325 nan 8.380 nan 0.000 0.539 65 Y N 0.337 120.613 120.300 -0.039 0.000 2.393 65 Y HA 0.293 4.841 4.550 -0.003 0.000 0.341 65 Y C 0.235 176.108 175.900 -0.045 0.000 0.988 65 Y CA -0.881 57.206 58.100 -0.022 0.000 1.078 65 Y CB 1.232 39.679 38.460 -0.021 0.000 1.203 65 Y HN 0.277 nan 8.280 nan 0.000 0.453 66 D N 2.029 122.524 120.400 0.158 0.000 2.350 66 D HA 0.156 4.794 4.640 -0.003 0.000 0.249 66 D C -0.442 175.956 176.300 0.164 0.000 1.119 66 D CA 0.013 54.101 54.000 0.147 0.000 0.886 66 D CB 1.961 42.859 40.800 0.163 0.000 1.195 66 D HN 0.201 nan 8.370 nan 0.000 0.437 67 V N 3.601 123.571 119.914 0.093 0.000 2.521 67 V HA -0.020 4.098 4.120 -0.003 0.000 0.286 67 V C 1.603 177.720 176.094 0.038 0.000 1.034 67 V CA 0.261 62.585 62.300 0.040 0.000 1.045 67 V CB 1.323 33.182 31.823 0.060 0.000 0.974 67 V HN 0.535 nan 8.190 nan 0.000 0.480 68 K N 3.482 123.800 120.400 -0.136 0.000 2.063 68 K HA 0.045 4.364 4.320 -0.003 0.000 0.204 68 K C 0.500 177.068 176.600 -0.054 0.000 1.039 68 K CA 1.111 57.234 56.287 -0.273 0.000 0.957 68 K CB 0.328 32.458 32.500 -0.617 0.000 0.764 68 K HN 0.985 nan 8.250 nan 0.000 0.447 69 D N -1.088 119.311 120.400 -0.001 0.000 2.596 69 D HA 0.256 4.895 4.640 -0.003 0.000 0.262 69 D C -0.897 175.443 176.300 0.066 0.000 1.210 69 D CA -0.661 53.373 54.000 0.058 0.000 0.873 69 D CB 1.508 42.353 40.800 0.074 0.000 1.408 69 D HN 0.055 nan 8.370 nan 0.000 0.441 70 I N 0.424 121.029 120.570 0.058 0.000 2.499 70 I HA 0.247 4.416 4.170 -0.003 0.000 0.288 70 I C -0.814 175.330 176.117 0.045 0.000 1.048 70 I CA -0.957 60.359 61.300 0.028 0.000 1.062 70 I CB 2.418 40.445 38.000 0.045 0.000 1.238 70 I HN 0.190 nan 8.210 nan 0.000 0.426 71 V N 5.659 125.587 119.914 0.024 0.000 2.334 71 V HA 0.322 4.440 4.120 -0.003 0.000 0.281 71 V C 0.110 176.314 176.094 0.183 0.000 1.016 71 V CA -0.724 61.633 62.300 0.095 0.000 0.832 71 V CB 1.063 32.922 31.823 0.060 0.000 0.999 71 V HN 0.665 nan 8.190 nan 0.000 0.439 72 E N 2.576 122.883 120.200 0.177 0.000 2.343 72 E HA 0.232 4.580 4.350 -0.003 0.000 0.269 72 E C -0.909 175.834 176.600 0.239 0.000 1.047 72 E CA -0.528 55.983 56.400 0.185 0.000 0.874 72 E CB 1.355 31.114 29.700 0.098 0.000 1.033 72 E HN 0.669 nan 8.360 nan 0.000 0.409 73 Y N 4.019 124.314 120.300 -0.007 0.000 2.465 73 Y HA 0.085 4.633 4.550 -0.003 0.000 0.331 73 Y C -1.726 174.024 175.900 -0.250 0.000 1.102 73 Y CA -2.085 55.772 58.100 -0.405 0.000 1.358 73 Y CB 0.751 38.917 38.460 -0.490 0.000 1.213 73 Y HN 0.299 nan 8.280 nan 0.000 0.525 74 P HA 0.211 nan 4.420 nan 0.000 0.241 74 P C -0.262 176.651 177.300 -0.644 0.000 1.760 74 P CA 0.579 63.331 63.100 -0.579 0.000 1.081 74 P CB -0.124 31.287 31.700 -0.481 0.000 1.975 75 G N 1.896 110.516 108.800 -0.300 0.000 2.427 75 G HA2 0.233 4.192 3.960 -0.003 0.000 0.306 75 G HA3 0.233 4.192 3.960 -0.003 0.000 0.306 75 G C 0.143 175.095 174.900 0.086 0.000 1.280 75 G CA -0.686 44.396 45.100 -0.031 0.000 0.837 75 G HN 0.168 nan 8.290 nan 0.000 0.482 76 K N -0.355 120.098 120.400 0.088 0.000 2.418 76 K HA 0.243 4.561 4.320 -0.003 0.000 0.195 76 K C 0.115 176.718 176.600 0.006 0.000 1.035 76 K CA 0.458 56.764 56.287 0.033 0.000 1.003 76 K CB 0.292 32.795 32.500 0.006 0.000 0.793 76 K HN 0.237 nan 8.250 nan 0.000 0.494 77 E N 2.234 122.453 120.200 0.032 0.000 2.344 77 E HA 0.007 4.355 4.350 -0.003 0.000 0.270 77 E C -0.888 175.668 176.600 -0.073 0.000 1.021 77 E CA -0.115 56.230 56.400 -0.092 0.000 0.887 77 E CB 0.918 30.499 29.700 -0.199 0.000 0.997 77 E HN 0.082 nan 8.360 nan 0.000 0.429 78 D N 3.263 123.562 120.400 -0.169 0.000 2.498 78 D HA 0.156 4.794 4.640 -0.003 0.000 0.229 78 D C -1.447 174.862 176.300 0.016 0.000 1.188 78 D CA -0.077 53.891 54.000 -0.052 0.000 1.028 78 D CB -0.331 40.440 40.800 -0.049 0.000 1.087 78 D HN 0.155 nan 8.370 nan 0.000 0.510 79 L N 1.903 123.156 121.223 0.050 0.000 2.505 79 L HA 0.727 5.066 4.340 -0.003 0.000 0.266 79 L C -1.864 175.096 176.870 0.149 0.000 0.954 79 L CA -0.461 54.438 54.840 0.099 0.000 0.852 79 L CB 1.839 43.932 42.059 0.057 0.000 1.282 79 L HN 0.143 nan 8.230 nan 0.000 0.403 80 A N 4.802 127.703 122.820 0.134 0.000 2.486 80 A HA 0.824 5.143 4.320 -0.003 0.000 0.300 80 A C -1.464 176.171 177.584 0.085 0.000 1.048 80 A CA -0.442 51.674 52.037 0.132 0.000 0.696 80 A CB 1.261 20.291 19.000 0.051 0.000 1.278 80 A HN 0.601 nan 8.150 nan 0.000 0.405 81 I N 1.541 122.137 120.570 0.044 0.000 2.331 81 I HA 0.405 4.573 4.170 -0.003 0.000 0.292 81 I C -0.379 175.616 176.117 -0.203 0.000 0.998 81 I CA -0.039 61.189 61.300 -0.120 0.000 1.267 81 I CB 1.796 39.639 38.000 -0.262 0.000 1.386 81 I HN 0.335 nan 8.210 nan 0.000 0.476 82 V N 6.607 126.411 119.914 -0.184 0.000 2.384 82 V HA 0.339 4.457 4.120 -0.003 0.000 0.287 82 V C -0.486 175.436 176.094 -0.286 0.000 1.020 82 V CA -0.748 61.468 62.300 -0.139 0.000 0.850 82 V CB 1.062 32.960 31.823 0.126 0.000 0.987 82 V HN 0.617 nan 8.190 nan 0.000 0.436 83 H N 2.416 121.438 119.070 -0.082 0.000 2.473 83 H HA 0.649 5.204 4.556 -0.003 0.000 0.327 83 H C -0.033 175.152 175.328 -0.239 0.000 1.105 83 H CA -0.690 55.253 56.048 -0.175 0.000 1.280 83 H CB 1.808 31.468 29.762 -0.170 0.000 1.450 83 H HN 0.629 nan 8.280 nan 0.000 0.492 84 V N -0.063 119.709 119.914 -0.237 0.000 2.850 84 V HA 0.293 4.412 4.120 -0.003 0.000 0.315 84 V C 0.289 176.202 176.094 -0.302 0.000 1.064 84 V CA -1.112 61.007 62.300 -0.302 0.000 0.979 84 V CB 1.633 33.159 31.823 -0.494 0.000 1.039 84 V HN 0.763 nan 8.190 nan 0.000 0.452 85 H N 1.495 120.521 119.070 -0.072 0.000 2.886 85 H HA 0.152 4.706 4.556 -0.003 0.000 0.329 85 H C 0.823 176.159 175.328 0.013 0.000 1.044 85 H CA 0.893 56.931 56.048 -0.018 0.000 1.456 85 H CB 1.635 31.415 29.762 0.029 0.000 1.464 85 H HN 0.965 nan 8.280 nan 0.000 0.573 86 E N 2.219 122.497 120.200 0.129 0.000 2.107 86 E HA -0.059 4.289 4.350 -0.003 0.000 0.191 86 E C -0.185 176.586 176.600 0.285 0.000 0.982 86 E CA 0.580 57.053 56.400 0.121 0.000 0.809 86 E CB 0.416 30.177 29.700 0.102 0.000 0.756 86 E HN 0.501 nan 8.360 nan 0.000 0.459 87 T N 1.178 115.887 114.554 0.258 0.000 2.817 87 T HA 0.183 4.531 4.350 -0.003 0.000 0.293 87 T C 0.178 175.024 174.700 0.244 0.000 0.964 87 T CA -0.368 61.879 62.100 0.244 0.000 1.085 87 T CB 1.560 70.503 68.868 0.126 0.000 0.921 87 T HN 0.170 nan 8.240 nan 0.000 0.502 88 S N 2.266 118.046 115.700 0.134 0.000 2.632 88 S HA 0.157 4.626 4.470 -0.003 0.000 0.267 88 S C 1.557 176.089 174.600 -0.113 0.000 1.193 88 S CA -0.429 57.659 58.200 -0.186 0.000 1.003 88 S CB 0.029 62.869 63.200 -0.600 0.000 1.073 88 S HN 0.623 nan 8.310 nan 0.000 0.553 89 T N 0.719 115.173 114.554 -0.166 0.000 2.867 89 T HA 0.001 4.349 4.350 -0.003 0.000 0.268 89 T C 1.346 175.992 174.700 -0.089 0.000 1.057 89 T CA 1.574 63.610 62.100 -0.106 0.000 1.136 89 T CB -0.493 68.311 68.868 -0.107 0.000 0.874 89 T HN 0.682 nan 8.240 nan 0.000 0.466 90 E N 0.677 120.809 120.200 -0.115 0.000 2.285 90 E HA 0.260 4.608 4.350 -0.003 0.000 0.194 90 E C 1.627 178.200 176.600 -0.046 0.000 0.997 90 E CA 0.654 57.007 56.400 -0.078 0.000 0.845 90 E CB -0.231 29.414 29.700 -0.091 0.000 0.782 90 E HN 0.543 nan 8.360 nan 0.000 0.491 91 G N -0.235 108.542 108.800 -0.037 0.000 2.148 91 G HA2 -0.203 3.755 3.960 -0.003 0.000 0.203 91 G HA3 -0.203 3.755 3.960 -0.003 0.000 0.203 91 G C -0.326 174.593 174.900 0.031 0.000 0.993 91 G CA -0.393 44.707 45.100 0.001 0.000 0.661 91 G HN 0.069 nan 8.290 nan 0.000 0.518 92 L N 1.463 122.704 121.223 0.030 0.000 2.334 92 L HA 0.469 4.807 4.340 -0.003 0.000 0.277 92 L C 0.688 177.695 176.870 0.229 0.000 1.075 92 L CA -0.832 54.062 54.840 0.091 0.000 0.804 92 L CB 1.316 43.408 42.059 0.055 0.000 1.174 92 L HN 0.299 nan 8.230 nan 0.000 0.438 93 N N 1.946 120.770 118.700 0.206 0.000 2.514 93 N HA -0.036 4.703 4.740 -0.003 0.000 0.277 93 N C 0.853 176.535 175.510 0.287 0.000 1.126 93 N CA -0.006 53.187 53.050 0.239 0.000 0.978 93 N CB 0.689 39.258 38.487 0.138 0.000 1.106 93 N HN 0.594 nan 8.380 nan 0.000 0.461 94 F N 4.742 124.740 119.950 0.080 0.000 2.113 94 F HA -0.101 4.425 4.527 -0.003 0.000 0.297 94 F C 1.469 177.234 175.800 -0.058 0.000 1.103 94 F CA 1.528 59.401 58.000 -0.211 0.000 1.248 94 F CB 0.109 38.795 39.000 -0.523 0.000 0.999 94 F HN 0.602 nan 8.300 nan 0.000 0.475 95 N N -0.242 118.478 118.700 0.033 0.000 2.494 95 N HA -0.044 4.694 4.740 -0.003 0.000 0.182 95 N C 0.991 176.435 175.510 -0.110 0.000 1.076 95 N CA 0.443 53.480 53.050 -0.021 0.000 0.908 95 N CB -0.034 38.564 38.487 0.184 0.000 0.967 95 N HN 0.262 nan 8.380 nan 0.000 0.449 96 K N -0.035 120.330 120.400 -0.059 0.000 2.404 96 K HA 0.184 4.502 4.320 -0.003 0.000 0.194 96 K C 0.412 176.970 176.600 -0.069 0.000 1.023 96 K CA 0.245 56.497 56.287 -0.057 0.000 1.094 96 K CB 0.372 32.871 32.500 -0.003 0.000 0.841 96 K HN 0.229 nan 8.250 nan 0.000 0.523 97 N N 0.503 119.141 118.700 -0.104 0.000 2.166 97 N HA 0.022 4.760 4.740 -0.003 0.000 0.213 97 N C -0.070 175.402 175.510 -0.065 0.000 1.222 97 N CA 0.237 53.273 53.050 -0.025 0.000 0.900 97 N CB 1.457 39.992 38.487 0.080 0.000 1.055 97 N HN -0.036 nan 8.380 nan 0.000 0.515 98 V N -0.860 118.880 119.914 -0.290 0.000 3.046 98 V HA 0.764 4.883 4.120 -0.003 0.000 0.316 98 V C 0.261 176.133 176.094 -0.371 0.000 1.104 98 V CA -0.803 61.309 62.300 -0.314 0.000 1.006 98 V CB 1.622 33.158 31.823 -0.479 0.000 1.058 98 V HN 0.089 nan 8.190 nan 0.000 0.440 99 S N 0.608 116.118 115.700 -0.315 0.000 2.704 99 S HA 0.735 5.203 4.470 -0.003 0.000 0.305 99 S C -1.005 173.453 174.600 -0.236 0.000 1.107 99 S CA -0.759 57.205 58.200 -0.393 0.000 0.993 99 S CB 1.271 64.310 63.200 -0.268 0.000 1.110 99 S HN 0.742 nan 8.310 nan 0.000 0.534 100 Y N 0.370 120.616 120.300 -0.091 0.000 2.331 100 Y HA 0.381 4.929 4.550 -0.003 0.000 0.338 100 Y C 0.532 176.366 175.900 -0.111 0.000 0.992 100 Y CA -1.122 56.927 58.100 -0.085 0.000 1.121 100 Y CB 1.479 39.898 38.460 -0.069 0.000 1.184 100 Y HN 0.548 nan 8.280 nan 0.000 0.469 101 T N 2.982 117.551 114.554 0.024 0.000 2.794 101 T HA 0.100 4.448 4.350 -0.003 0.000 0.296 101 T C 0.205 174.796 174.700 -0.182 0.000 0.949 101 T CA -0.761 61.292 62.100 -0.077 0.000 1.101 101 T CB 0.391 69.208 68.868 -0.085 0.000 0.905 101 T HN 0.312 nan 8.240 nan 0.000 0.516 102 K N 2.394 122.720 120.400 -0.123 0.000 2.237 102 K HA 0.355 4.674 4.320 -0.003 0.000 0.270 102 K C 0.028 176.541 176.600 -0.146 0.000 1.015 102 K CA -0.583 55.628 56.287 -0.126 0.000 0.949 102 K CB 0.320 32.811 32.500 -0.015 0.000 0.976 102 K HN 0.524 nan 8.250 nan 0.000 0.472 103 F N 0.896 120.871 119.950 0.043 0.000 2.418 103 F HA 0.397 4.923 4.527 -0.003 0.000 0.341 103 F C 1.306 177.126 175.800 0.033 0.000 1.120 103 F CA -0.417 57.612 58.000 0.049 0.000 1.232 103 F CB 0.674 39.691 39.000 0.028 0.000 1.175 103 F HN 0.629 nan 8.300 nan 0.000 0.569 104 A N 1.948 124.921 122.820 0.255 0.000 2.386 104 A HA 0.049 4.368 4.320 -0.003 0.000 0.248 104 A C 1.258 178.910 177.584 0.114 0.000 1.082 104 A CA -0.424 51.696 52.037 0.138 0.000 0.789 104 A CB 0.217 19.276 19.000 0.099 0.000 1.025 104 A HN 0.873 nan 8.150 nan 0.000 0.490 105 D N 0.386 120.833 120.400 0.078 0.000 2.144 105 D HA 0.142 4.780 4.640 -0.003 0.000 0.200 105 D C 0.846 177.182 176.300 0.059 0.000 0.978 105 D CA 1.923 55.957 54.000 0.058 0.000 0.833 105 D CB 0.260 41.089 40.800 0.048 0.000 0.961 105 D HN 0.852 nan 8.370 nan 0.000 0.470 106 G N -1.446 107.402 108.800 0.080 0.000 2.321 106 G HA2 0.516 4.474 3.960 -0.003 0.000 0.296 106 G HA3 0.516 4.474 3.960 -0.003 0.000 0.296 106 G C -1.880 173.122 174.900 0.170 0.000 1.287 106 G CA 0.049 45.231 45.100 0.137 0.000 0.846 106 G HN 0.307 nan 8.290 nan 0.000 0.508 107 A N -1.081 121.904 122.820 0.275 0.000 2.539 107 A HA 0.967 5.285 4.320 -0.003 0.000 0.296 107 A C -0.298 177.332 177.584 0.077 0.000 1.073 107 A CA 0.284 52.425 52.037 0.172 0.000 0.700 107 A CB 1.750 20.877 19.000 0.211 0.000 1.296 107 A HN 1.938 nan 8.150 nan 0.000 0.405 108 K N -0.266 120.148 120.400 0.024 0.000 2.313 108 K HA 0.845 5.163 4.320 -0.003 0.000 0.235 108 K C -0.285 176.297 176.600 -0.031 0.000 1.035 108 K CA -0.468 55.806 56.287 -0.021 0.000 0.868 108 K CB 0.600 33.096 32.500 -0.007 0.000 1.232 108 K HN 1.100 nan 8.250 nan 0.000 0.459 109 V N 2.211 122.098 119.914 -0.045 0.000 2.763 109 V HA 0.181 4.299 4.120 -0.003 0.000 0.306 109 V C 0.749 176.842 176.094 -0.002 0.000 1.059 109 V CA -0.057 62.227 62.300 -0.026 0.000 1.138 109 V CB -0.082 31.724 31.823 -0.029 0.000 0.940 109 V HN 0.971 nan 8.190 nan 0.000 0.489 110 K N 0.325 120.733 120.400 0.013 0.000 3.391 110 K HA -0.145 4.174 4.320 -0.003 0.000 0.307 110 K C -0.155 176.453 176.600 0.013 0.000 1.304 110 K CA 0.657 56.955 56.287 0.018 0.000 0.904 110 K CB -1.124 31.384 32.500 0.014 0.000 1.293 110 K HN 0.891 nan 8.250 nan 0.000 0.470 111 D N 1.395 121.801 120.400 0.011 0.000 2.345 111 D HA 0.121 4.759 4.640 -0.003 0.000 0.247 111 D C 0.571 176.874 176.300 0.005 0.000 1.108 111 D CA -0.123 53.881 54.000 0.006 0.000 0.894 111 D CB 0.657 41.461 40.800 0.006 0.000 1.203 111 D HN -0.087 nan 8.370 nan 0.000 0.430 112 R N 2.145 122.645 120.500 -0.001 0.000 2.347 112 R HA 0.355 4.693 4.340 -0.003 0.000 0.304 112 R C 0.036 176.324 176.300 -0.019 0.000 1.072 112 R CA -0.319 55.779 56.100 -0.003 0.000 0.980 112 R CB -0.148 30.150 30.300 -0.003 0.000 0.986 112 R HN 0.453 nan 8.270 nan 0.000 0.448 113 I N -1.639 118.915 120.570 -0.027 0.000 3.002 113 I HA 0.581 4.749 4.170 -0.003 0.000 0.310 113 I C -0.180 175.911 176.117 -0.044 0.000 1.087 113 I CA -0.872 60.390 61.300 -0.064 0.000 1.017 113 I CB 2.358 40.267 38.000 -0.151 0.000 1.226 113 I HN 0.457 nan 8.210 nan 0.000 0.443 114 S N 1.856 117.528 115.700 -0.046 0.000 2.521 114 S HA 0.849 5.318 4.470 -0.003 0.000 0.295 114 S C -0.895 173.685 174.600 -0.033 0.000 1.098 114 S CA -0.712 57.487 58.200 -0.002 0.000 0.999 114 S CB 1.693 64.931 63.200 0.063 0.000 1.034 114 S HN 0.602 nan 8.310 nan 0.000 0.483 115 V N 3.582 123.496 119.914 -0.001 0.000 2.357 115 V HA 0.485 4.603 4.120 -0.003 0.000 0.284 115 V C -0.579 175.558 176.094 0.071 0.000 1.018 115 V CA -0.579 61.726 62.300 0.007 0.000 0.841 115 V CB 0.943 32.783 31.823 0.029 0.000 0.991 115 V HN 0.903 nan 8.190 nan 0.000 0.437 116 I N 4.461 125.077 120.570 0.077 0.000 2.362 116 I HA 0.841 5.010 4.170 -0.003 0.000 0.289 116 I C 0.682 176.851 176.117 0.087 0.000 0.994 116 I CA 0.030 61.385 61.300 0.091 0.000 1.158 116 I CB 1.689 39.762 38.000 0.122 0.000 1.315 116 I HN 0.774 nan 8.210 nan 0.000 0.451 117 G N 4.338 113.168 108.800 0.049 0.000 2.650 117 G HA2 0.471 4.430 3.960 -0.003 0.000 0.310 117 G HA3 0.471 4.430 3.960 -0.003 0.000 0.310 117 G C -1.931 172.943 174.900 -0.042 0.000 1.270 117 G CA -0.322 44.833 45.100 0.091 0.000 0.810 117 G HN 0.313 nan 8.290 nan 0.000 0.493 118 Y N 1.835 122.281 120.300 0.244 0.000 2.658 118 Y HA 0.386 4.934 4.550 -0.003 0.000 0.362 118 Y C -2.117 173.895 175.900 0.186 0.000 1.017 118 Y CA -1.833 56.435 58.100 0.279 0.000 1.134 118 Y CB 1.754 40.414 38.460 0.334 0.000 1.144 118 Y HN 0.172 nan 8.280 nan 0.000 0.655 119 P HA 0.028 nan 4.420 nan 0.000 0.276 119 P C 0.057 177.366 177.300 0.014 0.000 1.243 119 P CA 0.066 63.198 63.100 0.054 0.000 0.768 119 P CB 1.224 32.878 31.700 -0.076 0.000 0.856 120 K N 2.128 122.524 120.400 -0.007 0.000 3.257 120 K HA -0.138 4.180 4.320 -0.003 0.000 0.270 120 K C 1.538 178.085 176.600 -0.089 0.000 0.984 120 K CA 1.032 57.291 56.287 -0.046 0.000 0.739 120 K CB -2.434 30.032 32.500 -0.056 0.000 1.351 120 K HN 0.909 nan 8.250 nan 0.000 0.463 121 G N -0.425 108.278 108.800 -0.161 0.000 2.421 121 G HA2 -0.000 3.958 3.960 -0.003 0.000 0.217 121 G HA3 -0.000 3.958 3.960 -0.003 0.000 0.217 121 G C 1.575 175.848 174.900 -1.046 0.000 1.143 121 G CA 0.715 45.508 45.100 -0.511 0.000 0.784 121 G HN 0.853 nan 8.290 nan 0.000 0.541 122 A N 0.095 122.509 122.820 -0.677 0.000 2.014 122 A HA 0.074 4.392 4.320 -0.003 0.000 0.218 122 A C 2.273 179.729 177.584 -0.214 0.000 1.163 122 A CA 1.687 53.469 52.037 -0.426 0.000 0.652 122 A CB -0.126 18.777 19.000 -0.161 0.000 0.808 122 A HN 0.386 nan 8.150 nan 0.000 0.449 123 Q N -0.938 118.765 119.800 -0.163 0.000 2.339 123 Q HA -0.006 4.332 4.340 -0.003 0.000 0.205 123 Q C 1.801 177.777 176.000 -0.040 0.000 0.925 123 Q CA 1.505 57.265 55.803 -0.071 0.000 0.898 123 Q CB 0.051 28.762 28.738 -0.045 0.000 1.013 123 Q HN 0.744 nan 8.270 nan 0.000 0.504 124 T N -2.799 111.727 114.554 -0.047 0.000 3.122 124 T HA 0.256 4.604 4.350 -0.003 0.000 0.250 124 T C 0.173 174.916 174.700 0.072 0.000 1.067 124 T CA -0.291 61.839 62.100 0.049 0.000 0.966 124 T CB 0.013 68.971 68.868 0.151 0.000 1.002 124 T HN 0.081 nan 8.240 nan 0.000 0.542 125 K N 0.848 121.251 120.400 0.005 0.000 3.071 125 K HA -0.215 4.103 4.320 -0.003 0.000 0.265 125 K C -0.956 175.802 176.600 0.263 0.000 1.060 125 K CA 0.457 56.809 56.287 0.108 0.000 0.767 125 K CB -2.595 29.995 32.500 0.151 0.000 1.241 125 K HN 0.571 nan 8.250 nan 0.000 0.486 126 Y N -1.845 118.556 120.300 0.168 0.000 3.091 126 Y HA -0.312 4.237 4.550 -0.003 0.000 0.189 126 Y C 0.200 176.403 175.900 0.504 0.000 1.520 126 Y CA 0.942 59.212 58.100 0.284 0.000 1.121 126 Y CB -1.364 37.060 38.460 -0.060 0.000 1.411 126 Y HN 0.161 nan 8.280 nan 0.000 0.459 127 K N 0.587 121.253 120.400 0.444 0.000 2.270 127 K HA 0.435 4.753 4.320 -0.003 0.000 0.276 127 K C 0.476 177.095 176.600 0.030 0.000 1.023 127 K CA -0.524 55.873 56.287 0.184 0.000 0.955 127 K CB 0.806 33.283 32.500 -0.039 0.000 0.975 127 K HN 0.300 nan 8.250 nan 0.000 0.471 128 M N 3.181 122.621 119.600 -0.268 0.000 2.216 128 M HA 0.290 4.768 4.480 -0.003 0.000 0.356 128 M C -1.284 174.669 176.300 -0.578 0.000 1.205 128 M CA -0.128 54.860 55.300 -0.520 0.000 1.122 128 M CB 0.392 32.731 32.600 -0.435 0.000 1.571 128 M HN 0.420 nan 8.290 nan 0.000 0.464 129 F N 1.927 121.753 119.950 -0.206 0.000 2.551 129 F HA 0.420 4.946 4.527 -0.003 0.000 0.316 129 F C -0.126 175.634 175.800 -0.067 0.000 1.089 129 F CA -0.716 57.226 58.000 -0.097 0.000 0.915 129 F CB 1.702 40.685 39.000 -0.029 0.000 1.186 129 F HN 0.451 nan 8.300 nan 0.000 0.456 130 E N 1.365 121.648 120.200 0.138 0.000 2.171 130 E HA 0.505 4.854 4.350 -0.003 0.000 0.271 130 E C -1.430 175.255 176.600 0.142 0.000 0.916 130 E CA -0.412 56.060 56.400 0.121 0.000 0.774 130 E CB 1.712 31.468 29.700 0.092 0.000 1.128 130 E HN 0.504 nan 8.360 nan 0.000 0.403 131 S N 2.868 118.647 115.700 0.130 0.000 2.594 131 S HA 0.409 4.877 4.470 -0.003 0.000 0.296 131 S C -0.817 173.843 174.600 0.100 0.000 1.124 131 S CA -0.638 57.640 58.200 0.130 0.000 1.011 131 S CB 1.144 64.443 63.200 0.165 0.000 1.016 131 S HN 0.554 nan 8.310 nan 0.000 0.485 132 T N 1.936 116.543 114.554 0.088 0.000 2.902 132 T HA 0.912 5.260 4.350 -0.003 0.000 0.283 132 T C 0.496 175.240 174.700 0.073 0.000 1.009 132 T CA -0.336 61.803 62.100 0.065 0.000 1.051 132 T CB 1.467 70.367 68.868 0.053 0.000 0.999 132 T HN 0.933 nan 8.240 nan 0.000 0.474 133 G N 0.684 109.520 108.800 0.060 0.000 2.570 133 G HA2 0.630 4.588 3.960 -0.003 0.000 0.310 133 G HA3 0.630 4.588 3.960 -0.003 0.000 0.310 133 G C -1.377 173.560 174.900 0.062 0.000 1.266 133 G CA -0.829 44.318 45.100 0.080 0.000 0.825 133 G HN 0.896 nan 8.290 nan 0.000 0.483 134 T N 0.493 115.099 114.554 0.088 0.000 2.893 134 T HA 0.552 4.900 4.350 -0.003 0.000 0.293 134 T C -0.193 174.574 174.700 0.112 0.000 1.027 134 T CA -0.339 61.804 62.100 0.071 0.000 0.988 134 T CB 1.812 70.713 68.868 0.054 0.000 1.043 134 T HN 0.490 nan 8.240 nan 0.000 0.461 135 I N 2.960 123.582 120.570 0.086 0.000 2.452 135 I HA 0.149 4.317 4.170 -0.003 0.000 0.287 135 I C 0.894 177.061 176.117 0.084 0.000 1.079 135 I CA -0.083 61.281 61.300 0.107 0.000 1.387 135 I CB 0.394 38.426 38.000 0.053 0.000 1.404 135 I HN 0.755 nan 8.210 nan 0.000 0.522 136 N N 3.195 121.960 118.700 0.108 0.000 2.388 136 N HA 0.041 4.779 4.740 -0.003 0.000 0.176 136 N C -0.204 175.402 175.510 0.161 0.000 1.062 136 N CA 0.013 53.128 53.050 0.109 0.000 0.895 136 N CB 0.333 38.881 38.487 0.102 0.000 1.018 136 N HN 0.560 nan 8.380 nan 0.000 0.456 137 H N -0.349 118.735 119.070 0.023 0.000 3.087 137 H HA 0.455 5.009 4.556 -0.003 0.000 0.348 137 H C -1.876 173.426 175.328 -0.043 0.000 1.092 137 H CA -0.573 55.490 56.048 0.025 0.000 1.285 137 H CB 0.987 30.812 29.762 0.105 0.000 1.875 137 H HN -0.143 nan 8.280 nan 0.000 0.512 138 I N 3.856 124.148 120.570 -0.462 0.000 2.447 138 I HA 0.328 4.496 4.170 -0.003 0.000 0.287 138 I C -0.614 175.262 176.117 -0.402 0.000 1.023 138 I CA -0.500 60.555 61.300 -0.408 0.000 1.083 138 I CB 1.962 39.664 38.000 -0.497 0.000 1.245 138 I HN 0.511 nan 8.210 nan 0.000 0.434 139 S N 4.734 120.387 115.700 -0.078 0.000 2.652 139 S HA 0.676 5.144 4.470 -0.003 0.000 0.252 139 S C 0.356 175.035 174.600 0.132 0.000 1.219 139 S CA 0.293 58.528 58.200 0.058 0.000 1.151 139 S CB 0.581 63.949 63.200 0.280 0.000 1.080 139 S HN 1.135 nan 8.310 nan 0.000 0.481 140 G N 3.853 112.690 108.800 0.062 0.000 2.675 140 G HA2 -0.344 3.615 3.960 -0.003 0.000 0.312 140 G HA3 -0.344 3.615 3.960 -0.003 0.000 0.312 140 G C 0.992 176.021 174.900 0.215 0.000 1.186 140 G CA 0.790 45.962 45.100 0.121 0.000 0.965 140 G HN 1.205 nan 8.290 nan 0.000 0.548 141 T N 0.442 115.130 114.554 0.223 0.000 3.086 141 T HA 0.513 4.861 4.350 -0.003 0.000 0.250 141 T C 0.095 174.986 174.700 0.318 0.000 1.074 141 T CA 0.859 63.111 62.100 0.253 0.000 0.988 141 T CB -0.335 68.614 68.868 0.136 0.000 0.988 141 T HN 0.682 nan 8.240 nan 0.000 0.530 142 F N 3.194 123.235 119.950 0.153 0.000 2.469 142 F HA 0.690 5.216 4.527 -0.001 0.000 0.332 142 F C -0.646 175.262 175.800 0.180 0.000 1.103 142 F CA -1.440 56.667 58.000 0.178 0.000 0.979 142 F CB 1.394 40.474 39.000 0.132 0.000 1.137 142 F HN 0.131 nan 8.300 nan 0.000 0.463 143 M N 3.651 122.872 119.600 -0.632 0.000 2.550 143 M HA 0.591 5.069 4.480 -0.003 0.000 0.292 143 M C -1.926 174.018 176.300 -0.594 0.000 1.221 143 M CA -0.743 54.269 55.300 -0.481 0.000 0.873 143 M CB 2.431 35.001 32.600 -0.050 0.000 1.727 143 M HN 0.655 nan 8.290 nan 0.000 0.459 144 E N 2.071 122.143 120.200 -0.213 0.000 2.248 144 E HA 0.748 5.096 4.350 -0.003 0.000 0.267 144 E C -2.059 174.569 176.600 0.047 0.000 0.877 144 E CA -0.709 55.629 56.400 -0.103 0.000 0.759 144 E CB 2.036 31.798 29.700 0.104 0.000 1.182 144 E HN 0.653 nan 8.360 nan 0.000 0.418 145 F N 0.889 120.795 119.950 -0.074 0.000 2.645 145 F HA 0.445 4.971 4.527 -0.003 0.000 0.310 145 F C -0.351 175.400 175.800 -0.080 0.000 1.102 145 F CA -1.060 56.905 58.000 -0.058 0.000 0.952 145 F CB 0.958 39.928 39.000 -0.049 0.000 1.326 145 F HN 0.242 nan 8.300 nan 0.000 0.456 146 D N 0.224 120.712 120.400 0.148 0.000 2.462 146 D HA 0.393 5.031 4.640 -0.003 0.000 0.221 146 D C 0.271 176.632 176.300 0.101 0.000 1.173 146 D CA -0.168 53.856 54.000 0.039 0.000 0.831 146 D CB 0.260 41.080 40.800 0.034 0.000 1.001 146 D HN 0.803 nan 8.370 nan 0.000 0.499 147 A N 0.389 123.341 122.820 0.221 0.000 2.445 147 A HA 0.283 4.601 4.320 -0.003 0.000 0.242 147 A C -0.416 177.263 177.584 0.159 0.000 1.075 147 A CA -0.509 51.651 52.037 0.204 0.000 0.777 147 A CB -0.081 19.061 19.000 0.235 0.000 1.013 147 A HN 0.413 nan 8.150 nan 0.000 0.493 148 Y N 1.390 121.709 120.300 0.032 0.000 2.526 148 Y HA 0.348 4.897 4.550 -0.003 0.000 0.330 148 Y C 0.432 176.330 175.900 -0.003 0.000 1.156 148 Y CA 0.990 59.086 58.100 -0.007 0.000 1.419 148 Y CB 0.233 38.681 38.460 -0.021 0.000 1.250 148 Y HN 0.889 nan 8.280 nan 0.000 0.540 149 A N 6.336 128.813 122.820 -0.572 0.000 2.486 149 A HA 0.616 4.934 4.320 -0.003 0.000 0.300 149 A C -1.417 175.854 177.584 -0.522 0.000 1.048 149 A CA -0.867 50.938 52.037 -0.387 0.000 0.696 149 A CB 1.715 20.601 19.000 -0.190 0.000 1.278 149 A HN 0.773 nan 8.150 nan 0.000 0.405 150 Q N 0.732 120.347 119.800 -0.309 0.000 2.458 150 Q HA 0.478 4.816 4.340 -0.003 0.000 0.282 150 Q C -2.665 173.273 176.000 -0.103 0.000 1.106 150 Q CA -2.267 53.400 55.803 -0.227 0.000 0.814 150 Q CB 2.092 30.718 28.738 -0.187 0.000 1.425 150 Q HN 0.440 nan 8.270 nan 0.000 0.437 151 P HA -0.112 nan 4.420 nan 0.000 0.257 151 P C 0.388 177.700 177.300 0.020 0.000 1.162 151 P CA 1.613 64.704 63.100 -0.015 0.000 0.762 151 P CB 0.119 31.808 31.700 -0.018 0.000 0.753 152 G N 3.655 112.497 108.800 0.070 0.000 2.352 152 G HA2 -0.214 3.745 3.960 -0.003 0.000 0.204 152 G HA3 -0.214 3.745 3.960 -0.003 0.000 0.204 152 G C 1.066 176.066 174.900 0.167 0.000 1.004 152 G CA -0.353 44.824 45.100 0.129 0.000 0.648 152 G HN 0.480 nan 8.290 nan 0.000 0.491 153 N N 1.117 119.882 118.700 0.109 0.000 2.398 153 N HA 0.158 4.897 4.740 -0.003 0.000 0.188 153 N C 0.700 176.284 175.510 0.124 0.000 1.122 153 N CA 0.682 53.803 53.050 0.118 0.000 0.866 153 N CB 0.403 38.927 38.487 0.062 0.000 0.970 153 N HN 0.348 nan 8.380 nan 0.000 0.462 154 S N -0.460 115.314 115.700 0.124 0.000 2.509 154 S HA 0.305 4.773 4.470 -0.003 0.000 0.287 154 S C 1.199 175.854 174.600 0.091 0.000 1.248 154 S CA 0.644 58.923 58.200 0.132 0.000 1.089 154 S CB -0.110 63.202 63.200 0.187 0.000 0.900 154 S HN 0.604 nan 8.310 nan 0.000 0.496 155 G N 3.550 112.411 108.800 0.103 0.000 2.159 155 G HA2 -0.213 3.745 3.960 -0.003 0.000 0.227 155 G HA3 -0.213 3.745 3.960 -0.003 0.000 0.227 155 G C 0.142 175.118 174.900 0.126 0.000 0.986 155 G CA 0.043 45.187 45.100 0.073 0.000 0.651 155 G HN 0.760 nan 8.290 nan 0.000 0.523 156 S N 2.912 118.699 115.700 0.146 0.000 2.549 156 S HA 0.473 4.941 4.470 -0.003 0.000 0.279 156 S C -1.649 173.012 174.600 0.102 0.000 1.321 156 S CA -0.495 57.793 58.200 0.147 0.000 1.054 156 S CB 1.313 64.598 63.200 0.141 0.000 0.899 156 S HN 0.372 nan 8.310 nan 0.000 0.497 157 P HA 0.055 nan 4.420 nan 0.000 0.265 157 P C -0.952 176.329 177.300 -0.031 0.000 1.193 157 P CA -0.102 63.023 63.100 0.041 0.000 0.765 157 P CB 0.272 32.010 31.700 0.063 0.000 0.823 158 V N 5.212 125.061 119.914 -0.109 0.000 2.328 158 V HA 0.305 4.424 4.120 -0.003 0.000 0.278 158 V C 0.528 176.547 176.094 -0.126 0.000 1.021 158 V CA -0.416 61.760 62.300 -0.207 0.000 0.838 158 V CB 0.738 32.317 31.823 -0.406 0.000 0.999 158 V HN 0.351 nan 8.190 nan 0.000 0.447 159 L N 5.309 126.483 121.223 -0.081 0.000 2.334 159 L HA 0.599 4.937 4.340 -0.003 0.000 0.273 159 L C 0.774 177.623 176.870 -0.036 0.000 1.013 159 L CA -0.609 54.216 54.840 -0.026 0.000 0.816 159 L CB 1.635 43.714 42.059 0.033 0.000 1.278 159 L HN 0.745 nan 8.230 nan 0.000 0.431 160 N N -0.083 118.600 118.700 -0.028 0.000 2.385 160 N HA 0.050 4.788 4.740 -0.003 0.000 0.291 160 N C 0.832 176.290 175.510 -0.087 0.000 1.298 160 N CA -0.039 52.984 53.050 -0.044 0.000 0.955 160 N CB 0.323 38.792 38.487 -0.029 0.000 1.096 160 N HN 0.650 nan 8.380 nan 0.000 0.543 161 S N -1.007 114.625 115.700 -0.113 0.000 2.461 161 S HA -0.018 4.450 4.470 -0.003 0.000 0.228 161 S C 1.129 175.517 174.600 -0.354 0.000 1.005 161 S CA 0.424 58.511 58.200 -0.190 0.000 0.942 161 S CB -0.277 62.853 63.200 -0.118 0.000 0.776 161 S HN 0.499 nan 8.310 nan 0.000 0.514 162 K N 0.315 120.563 120.400 -0.253 0.000 2.417 162 K HA 0.200 4.519 4.320 -0.003 0.000 0.196 162 K C -0.619 175.857 176.600 -0.206 0.000 1.023 162 K CA 0.016 56.156 56.287 -0.245 0.000 1.122 162 K CB -0.250 32.190 32.500 -0.099 0.000 0.850 162 K HN 0.558 nan 8.250 nan 0.000 0.521 163 H N 0.211 119.247 119.070 -0.057 0.000 2.839 163 H HA -0.162 4.392 4.556 -0.003 0.000 0.298 163 H C -0.840 174.449 175.328 -0.065 0.000 1.224 163 H CA 0.255 56.253 56.048 -0.082 0.000 1.144 163 H CB -1.589 28.095 29.762 -0.130 0.000 1.372 163 H HN 0.353 nan 8.280 nan 0.000 0.408 164 E N 0.558 120.779 120.200 0.036 0.000 2.214 164 E HA 0.363 4.711 4.350 -0.003 0.000 0.274 164 E C -0.221 176.403 176.600 0.040 0.000 0.977 164 E CA -1.241 55.178 56.400 0.032 0.000 0.827 164 E CB 1.859 31.583 29.700 0.039 0.000 1.130 164 E HN 0.041 nan 8.360 nan 0.000 0.394 165 L N 3.604 124.859 121.223 0.053 0.000 2.315 165 L HA 0.160 4.498 4.340 -0.003 0.000 0.283 165 L C 0.149 177.118 176.870 0.164 0.000 1.089 165 L CA 0.779 55.675 54.840 0.093 0.000 0.833 165 L CB 0.200 42.313 42.059 0.089 0.000 1.170 165 L HN 0.673 nan 8.230 nan 0.000 0.442 166 I N 3.566 124.154 120.570 0.031 0.000 2.628 166 I HA 0.322 4.491 4.170 -0.003 0.000 0.255 166 I C 1.239 177.188 176.117 -0.279 0.000 1.119 166 I CA 0.746 62.022 61.300 -0.040 0.000 1.448 166 I CB -0.203 37.784 38.000 -0.021 0.000 1.133 166 I HN 0.756 nan 8.210 nan 0.000 0.438 167 G N 0.817 109.361 108.800 -0.426 0.000 2.435 167 G HA2 0.517 4.476 3.960 -0.003 0.000 0.296 167 G HA3 0.517 4.476 3.960 -0.003 0.000 0.296 167 G C -1.738 172.850 174.900 -0.519 0.000 1.240 167 G CA -0.545 43.948 45.100 -1.012 0.000 0.872 167 G HN 0.114 nan 8.290 nan 0.000 0.480 168 I N -1.608 118.736 120.570 -0.377 0.000 2.647 168 I HA 0.754 4.922 4.170 -0.003 0.000 0.295 168 I C -0.379 175.825 176.117 0.146 0.000 1.078 168 I CA -1.150 60.128 61.300 -0.038 0.000 1.048 168 I CB 2.266 40.308 38.000 0.069 0.000 1.239 168 I HN 0.602 nan 8.210 nan 0.000 0.421 169 L N 4.650 126.001 121.223 0.214 0.000 2.456 169 L HA 0.123 4.461 4.340 -0.003 0.000 0.272 169 L C 0.189 177.238 176.870 0.298 0.000 1.189 169 L CA 0.406 55.426 54.840 0.299 0.000 0.846 169 L CB 0.572 42.791 42.059 0.267 0.000 1.111 169 L HN 0.885 nan 8.230 nan 0.000 0.475 170 Y N 2.538 122.942 120.300 0.174 0.000 2.435 170 Y HA 0.715 5.263 4.550 -0.003 0.000 0.270 170 Y C -0.096 175.926 175.900 0.204 0.000 1.093 170 Y CA -0.002 58.215 58.100 0.196 0.000 1.226 170 Y CB 0.071 38.653 38.460 0.202 0.000 1.289 170 Y HN 0.474 nan 8.280 nan 0.000 0.529 171 A N 0.792 123.338 122.820 -0.458 0.000 2.572 171 A HA 0.797 5.116 4.320 -0.003 0.000 0.295 171 A C -0.258 177.128 177.584 -0.330 0.000 1.072 171 A CA -0.394 51.462 52.037 -0.301 0.000 0.691 171 A CB 0.963 19.791 19.000 -0.286 0.000 1.291 171 A HN 0.615 nan 8.150 nan 0.000 0.404 172 G N -0.478 108.173 108.800 -0.248 0.000 2.887 172 G HA2 0.532 4.490 3.960 -0.003 0.000 0.277 172 G HA3 0.532 4.490 3.960 -0.003 0.000 0.277 172 G C 0.198 174.924 174.900 -0.290 0.000 1.346 172 G CA 0.247 45.124 45.100 -0.371 0.000 1.058 172 G HN 1.596 nan 8.290 nan 0.000 0.535 173 S N -0.479 115.040 115.700 -0.303 0.000 2.979 173 S HA 0.547 5.015 4.470 -0.003 0.000 0.210 173 S C 0.978 175.526 174.600 -0.088 0.000 1.364 173 S CA 0.356 58.475 58.200 -0.135 0.000 1.208 173 S CB -0.380 62.730 63.200 -0.150 0.000 1.167 173 S HN 2.318 nan 8.310 nan 0.000 0.519 174 G N 1.884 110.641 108.800 -0.072 0.000 2.598 174 G HA2 -0.072 3.886 3.960 -0.003 0.000 0.244 174 G HA3 -0.072 3.886 3.960 -0.003 0.000 0.244 174 G C 0.562 175.412 174.900 -0.085 0.000 1.302 174 G CA 0.254 45.318 45.100 -0.060 0.000 0.903 174 G HN 1.027 nan 8.290 nan 0.000 0.575 175 K N -0.681 119.679 120.400 -0.066 0.000 2.005 175 K HA 0.234 4.552 4.320 -0.003 0.000 0.214 175 K C 2.186 178.751 176.600 -0.058 0.000 1.030 175 K CA 2.535 58.792 56.287 -0.050 0.000 0.955 175 K CB -0.919 31.561 32.500 -0.034 0.000 0.767 175 K HN 1.351 nan 8.250 nan 0.000 0.446 176 D N -0.374 119.991 120.400 -0.057 0.000 2.433 176 D HA 0.104 4.742 4.640 -0.003 0.000 0.211 176 D C 0.149 176.389 176.300 -0.101 0.000 1.114 176 D CA 0.074 54.036 54.000 -0.064 0.000 0.837 176 D CB 0.331 41.108 40.800 -0.037 0.000 0.984 176 D HN 0.733 nan 8.370 nan 0.000 0.505 177 E N -1.169 118.958 120.200 -0.122 0.000 2.392 177 E HA 0.582 4.931 4.350 -0.003 0.000 0.279 177 E C -1.379 175.087 176.600 -0.223 0.000 0.964 177 E CA -1.274 54.987 56.400 -0.232 0.000 0.777 177 E CB 1.874 31.510 29.700 -0.107 0.000 1.249 177 E HN -0.084 nan 8.360 nan 0.000 0.449 178 S N 0.438 115.928 115.700 -0.349 0.000 2.562 178 S HA 0.212 4.681 4.470 -0.003 0.000 0.274 178 S C -1.053 173.403 174.600 -0.240 0.000 1.160 178 S CA -0.553 57.493 58.200 -0.256 0.000 0.933 178 S CB 1.452 64.485 63.200 -0.279 0.000 1.100 178 S HN 0.597 nan 8.310 nan 0.000 0.468 179 E N 2.438 122.561 120.200 -0.127 0.000 2.585 179 E HA 0.220 4.568 4.350 -0.003 0.000 0.206 179 E C -0.532 175.979 176.600 -0.148 0.000 1.007 179 E CA -0.100 56.257 56.400 -0.072 0.000 1.028 179 E CB 0.612 30.331 29.700 0.032 0.000 1.087 179 E HN 0.364 nan 8.360 nan 0.000 0.455 180 K N 1.682 121.917 120.400 -0.275 0.000 2.756 180 K HA 0.228 4.546 4.320 -0.003 0.000 0.218 180 K C -1.332 174.798 176.600 -0.783 0.000 1.057 180 K CA -0.364 55.686 56.287 -0.395 0.000 1.056 180 K CB 0.411 32.751 32.500 -0.267 0.000 1.235 180 K HN -0.030 nan 8.250 nan 0.000 0.547 181 N N 2.883 121.021 118.700 -0.937 0.000 2.335 181 N HA 0.457 5.195 4.740 -0.003 0.000 0.304 181 N C -1.014 173.643 175.510 -1.421 0.000 1.135 181 N CA -0.339 51.987 53.050 -1.207 0.000 0.817 181 N CB 1.356 39.289 38.487 -0.923 0.000 1.294 181 N HN 0.197 nan 8.380 nan 0.000 0.497 182 F N -0.400 119.138 119.950 -0.686 0.000 2.480 182 F HA 0.654 5.180 4.527 -0.002 0.000 0.329 182 F C 1.048 176.634 175.800 -0.356 0.000 1.091 182 F CA -0.920 56.752 58.000 -0.547 0.000 0.972 182 F CB 2.172 40.977 39.000 -0.325 0.000 1.150 182 F HN 0.340 nan 8.300 nan 0.000 0.467 183 G N 0.567 109.505 108.800 0.230 0.000 2.563 183 G HA2 0.542 4.501 3.960 -0.003 0.000 0.302 183 G HA3 0.542 4.501 3.960 -0.003 0.000 0.302 183 G C -1.595 173.581 174.900 0.461 0.000 1.301 183 G CA -0.852 44.538 45.100 0.483 0.000 0.965 183 G HN 0.457 nan 8.290 nan 0.000 0.480 184 V N 1.867 121.981 119.914 0.332 0.000 2.397 184 V HA 0.084 4.202 4.120 -0.003 0.000 0.262 184 V C -0.187 175.891 176.094 -0.028 0.000 1.047 184 V CA -0.366 62.003 62.300 0.115 0.000 1.003 184 V CB -0.255 31.603 31.823 0.059 0.000 1.037 184 V HN 0.601 nan 8.190 nan 0.000 0.480 185 Y N 5.852 126.134 120.300 -0.029 0.000 2.436 185 Y HA 0.335 4.883 4.550 -0.003 0.000 0.336 185 Y C 0.171 176.117 175.900 0.078 0.000 1.049 185 Y CA -0.491 57.578 58.100 -0.052 0.000 1.294 185 Y CB 0.368 38.831 38.460 0.005 0.000 1.179 185 Y HN 0.553 nan 8.280 nan 0.000 0.520 186 F N 6.442 126.078 119.950 -0.523 0.000 2.439 186 F HA 0.100 4.625 4.527 -0.003 0.000 0.356 186 F C 0.970 176.451 175.800 -0.532 0.000 1.161 186 F CA -0.862 56.890 58.000 -0.413 0.000 1.151 186 F CB 0.500 39.332 39.000 -0.280 0.000 1.222 186 F HN 0.522 nan 8.300 nan 0.000 0.558 187 T N 1.031 115.529 114.554 -0.094 0.000 2.828 187 T HA 0.151 4.499 4.350 -0.003 0.000 0.290 187 T C -1.815 172.806 174.700 -0.131 0.000 1.019 187 T CA -1.857 60.200 62.100 -0.071 0.000 1.031 187 T CB 1.378 70.264 68.868 0.030 0.000 1.001 187 T HN 0.202 nan 8.240 nan 0.000 0.531 188 P HA -0.128 nan 4.420 nan 0.000 0.217 188 P C 1.466 178.701 177.300 -0.108 0.000 1.148 188 P CA 1.120 64.147 63.100 -0.121 0.000 0.828 188 P CB 0.020 31.685 31.700 -0.059 0.000 0.783 189 Q N -1.148 118.616 119.800 -0.060 0.000 2.123 189 Q HA -0.019 4.319 4.340 -0.003 0.000 0.199 189 Q C 2.127 178.113 176.000 -0.023 0.000 0.966 189 Q CA 1.111 56.903 55.803 -0.017 0.000 0.845 189 Q CB -0.880 27.870 28.738 0.020 0.000 0.907 189 Q HN 0.258 nan 8.270 nan 0.000 0.439 190 L N -0.031 121.125 121.223 -0.111 0.000 2.156 190 L HA -0.111 4.227 4.340 -0.003 0.000 0.208 190 L C 1.992 178.700 176.870 -0.269 0.000 1.095 190 L CA 1.014 55.738 54.840 -0.194 0.000 0.770 190 L CB -0.194 41.709 42.059 -0.261 0.000 0.914 190 L HN 0.137 nan 8.230 nan 0.000 0.439 191 K N -0.165 119.993 120.400 -0.404 0.000 2.155 191 K HA -0.172 4.146 4.320 -0.003 0.000 0.203 191 K C 1.976 178.381 176.600 -0.325 0.000 1.052 191 K CA 0.842 56.750 56.287 -0.631 0.000 0.948 191 K CB 0.062 32.039 32.500 -0.872 0.000 0.728 191 K HN 0.263 nan 8.250 nan 0.000 0.448 192 E N 0.276 120.380 120.200 -0.160 0.000 2.106 192 E HA -0.185 4.163 4.350 -0.003 0.000 0.192 192 E C 1.739 178.347 176.600 0.014 0.000 0.984 192 E CA 0.746 57.112 56.400 -0.057 0.000 0.806 192 E CB -0.023 29.669 29.700 -0.014 0.000 0.750 192 E HN 0.215 nan 8.360 nan 0.000 0.458 193 F N 1.236 121.143 119.950 -0.071 0.000 2.134 193 F HA -0.154 4.372 4.527 -0.002 0.000 0.299 193 F C 1.858 177.638 175.800 -0.032 0.000 1.097 193 F CA 1.372 59.368 58.000 -0.006 0.000 1.264 193 F CB -0.163 38.897 39.000 0.100 0.000 1.001 193 F HN -0.019 nan 8.300 nan 0.000 0.479 194 I N 0.012 120.488 120.570 -0.158 0.000 2.179 194 I HA -0.294 3.874 4.170 -0.003 0.000 0.242 194 I C 2.408 178.433 176.117 -0.153 0.000 1.088 194 I CA 1.541 62.715 61.300 -0.209 0.000 1.357 194 I CB -0.569 37.379 38.000 -0.088 0.000 1.051 194 I HN 0.176 nan 8.210 nan 0.000 0.409 195 Q N 0.953 120.698 119.800 -0.092 0.000 2.167 195 Q HA -0.158 4.180 4.340 -0.003 0.000 0.202 195 Q C 1.722 177.676 176.000 -0.077 0.000 0.970 195 Q CA 1.687 57.462 55.803 -0.046 0.000 0.855 195 Q CB -0.198 28.524 28.738 -0.026 0.000 0.911 195 Q HN 0.515 nan 8.270 nan 0.000 0.438 196 N N -0.510 118.124 118.700 -0.110 0.000 2.457 196 N HA -0.017 4.721 4.740 -0.003 0.000 0.180 196 N C 0.213 175.645 175.510 -0.130 0.000 1.050 196 N CA 0.243 53.232 53.050 -0.101 0.000 0.906 196 N CB 0.192 38.635 38.487 -0.075 0.000 0.968 196 N HN 0.182 nan 8.380 nan 0.000 0.445 197 N N 0.695 119.278 118.700 -0.195 0.000 2.321 197 N HA 0.199 4.938 4.740 -0.003 0.000 0.242 197 N C -0.692 174.828 175.510 0.017 0.000 1.141 197 N CA 0.134 53.102 53.050 -0.136 0.000 0.864 197 N CB 1.018 39.313 38.487 -0.320 0.000 1.100 197 N HN 0.176 nan 8.380 nan 0.000 0.510 198 I N 0.599 121.153 120.570 -0.027 0.000 2.577 198 I HA 0.199 4.367 4.170 -0.003 0.000 0.305 198 I C 0.754 176.840 176.117 -0.052 0.000 0.986 198 I CA -0.686 60.607 61.300 -0.012 0.000 1.189 198 I CB 1.611 39.572 38.000 -0.065 0.000 1.355 198 I HN -0.163 nan 8.210 nan 0.000 0.476 199 E N 3.002 123.158 120.200 -0.074 0.000 2.314 199 E HA 0.561 4.910 4.350 -0.003 0.000 0.262 199 E C -0.222 176.330 176.600 -0.081 0.000 1.093 199 E CA -0.447 55.884 56.400 -0.114 0.000 0.908 199 E CB 1.251 30.867 29.700 -0.139 0.000 1.091 199 E HN 0.606 nan 8.360 nan 0.000 0.425 200 K N 0.000 120.357 120.400 -0.071 0.000 2.780 200 K HA 0.000 4.318 4.320 -0.003 0.000 0.191 200 K CA 0.000 56.260 56.287 -0.045 0.000 0.838 200 K CB 0.000 32.475 32.500 -0.042 0.000 1.064 200 K HN 0.000 nan 8.250 nan 0.000 0.543