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 1bbp_1_A DATA FIRST_RESID 2 DATA SEQUENCE NVYHDGAcPE VKPVDNFDWS NYHGKWWEVA KYPNSVEKYG KcGWAEYTPE DATA SEQUENCE GKSVKVSNYH VIHGKEYFIE GTAYPVGDSX XXKIGKIYHK LTYGGVTKEN DATA SEQUENCE VFNVLSTDNK NYIIGYYcKY DEDKKGHQDF VWVLSRSKVL TGEAKTAVEN DATA SEQUENCE YLIGSPVVXD SQKLVYSDFS EAAcKVN 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 2 N HA 0.000 nan 4.740 nan 0.000 0.220 2 N C 0.000 174.988 175.510 -0.870 0.000 1.280 2 N CA 0.000 52.655 53.050 -0.658 0.000 0.885 2 N CB 0.000 38.049 38.487 -0.730 0.000 1.341 3 V N 2.681 122.076 119.914 -0.865 0.000 2.293 3 V HA 0.400 4.519 4.120 -0.001 0.000 0.275 3 V C -1.054 174.650 176.094 -0.650 0.000 1.021 3 V CA -0.414 61.466 62.300 -0.699 0.000 0.815 3 V CB -0.411 31.065 31.823 -0.579 0.000 1.025 3 V HN 0.520 nan 8.190 nan 0.000 0.448 4 Y N 3.196 123.256 120.300 -0.400 0.000 2.387 4 Y HA 0.741 5.291 4.550 -0.001 0.000 0.330 4 Y C 0.367 175.870 175.900 -0.661 0.000 1.133 4 Y CA -0.726 57.149 58.100 -0.375 0.000 1.152 4 Y CB 1.393 39.692 38.460 -0.268 0.000 1.215 4 Y HN 0.654 nan 8.280 nan 0.000 0.466 5 H N -1.199 117.751 119.070 -0.200 0.000 2.985 5 H HA 0.279 4.834 4.556 -0.001 0.000 0.360 5 H C -1.428 173.734 175.328 -0.278 0.000 1.221 5 H CA -1.133 54.749 56.048 -0.275 0.000 1.121 5 H CB 1.468 31.019 29.762 -0.353 0.000 1.854 5 H HN 0.503 nan 8.280 nan 0.000 0.551 6 D N 0.160 120.581 120.400 0.036 0.000 2.341 6 D HA 0.441 5.081 4.640 -0.001 0.000 0.245 6 D C 0.739 177.140 176.300 0.169 0.000 1.106 6 D CA 1.681 55.718 54.000 0.062 0.000 0.905 6 D CB 0.569 41.408 40.800 0.066 0.000 1.202 6 D HN 0.871 nan 8.370 nan 0.000 0.426 7 G N 0.921 109.868 108.800 0.245 0.000 2.549 7 G HA2 0.360 4.319 3.960 -0.001 0.000 0.404 7 G HA3 0.360 4.319 3.960 -0.001 0.000 0.404 7 G C -0.367 174.884 174.900 0.586 0.000 1.292 7 G CA -0.247 45.054 45.100 0.334 0.000 0.935 7 G HN 0.802 nan 8.290 nan 0.000 0.512 8 A N -1.084 121.925 122.820 0.315 0.000 2.296 8 A HA 0.573 4.892 4.320 -0.001 0.000 0.264 8 A C 1.152 178.635 177.584 -0.167 0.000 1.097 8 A CA 0.620 52.678 52.037 0.035 0.000 0.811 8 A CB 0.112 18.989 19.000 -0.205 0.000 1.072 8 A HN 1.957 nan 8.150 nan 0.000 0.495 9 c N 2.451 120.817 118.600 -0.390 0.000 2.634 9 c HA 0.321 4.890 4.570 -0.001 0.000 0.418 9 c C -1.446 172.475 174.090 -0.283 0.000 1.373 9 c CA -0.530 55.498 56.329 -0.501 0.000 1.756 9 c CB -0.934 41.421 42.510 -0.258 0.000 2.589 9 c HN 0.688 nan 8.230 nan 0.000 0.602 10 P HA 0.095 nan 4.420 nan 0.000 0.269 10 P C -0.534 176.709 177.300 -0.096 0.000 1.215 10 P CA 0.055 63.074 63.100 -0.136 0.000 0.780 10 P CB 0.469 32.084 31.700 -0.142 0.000 0.898 11 E N 1.032 121.182 120.200 -0.083 0.000 2.129 11 E HA 0.276 4.625 4.350 -0.001 0.000 0.283 11 E C -0.944 175.613 176.600 -0.071 0.000 1.080 11 E CA -0.473 55.888 56.400 -0.066 0.000 0.867 11 E CB 0.404 30.070 29.700 -0.056 0.000 1.056 11 E HN 0.106 nan 8.360 nan 0.000 0.404 12 V N 5.446 125.323 119.914 -0.062 0.000 2.667 12 V HA 0.278 4.398 4.120 -0.001 0.000 0.308 12 V C -0.431 175.630 176.094 -0.056 0.000 1.048 12 V CA -0.741 61.513 62.300 -0.077 0.000 0.928 12 V CB 1.943 33.719 31.823 -0.078 0.000 1.004 12 V HN 0.631 nan 8.190 nan 0.000 0.444 13 K N 4.577 124.946 120.400 -0.052 0.000 2.316 13 K HA 0.635 4.954 4.320 -0.001 0.000 0.267 13 K C -2.915 173.652 176.600 -0.054 0.000 1.025 13 K CA -1.588 54.673 56.287 -0.042 0.000 0.896 13 K CB 1.435 33.921 32.500 -0.022 0.000 1.124 13 K HN 0.320 nan 8.250 nan 0.000 0.451 14 P HA 0.067 nan 4.420 nan 0.000 0.280 14 P C -0.113 177.146 177.300 -0.070 0.000 1.272 14 P CA -0.882 62.157 63.100 -0.103 0.000 0.819 14 P CB 0.673 32.291 31.700 -0.137 0.000 1.122 15 V N -1.100 118.771 119.914 -0.073 0.000 2.763 15 V HA 0.062 4.181 4.120 -0.001 0.000 0.306 15 V C 0.930 177.029 176.094 0.010 0.000 1.059 15 V CA 0.327 62.618 62.300 -0.016 0.000 1.138 15 V CB -0.178 31.656 31.823 0.017 0.000 0.940 15 V HN 0.700 nan 8.190 nan 0.000 0.489 16 D N 2.482 122.896 120.400 0.022 0.000 2.339 16 D HA -0.034 4.605 4.640 -0.001 0.000 0.217 16 D C 0.603 176.932 176.300 0.049 0.000 1.050 16 D CA 0.753 54.768 54.000 0.026 0.000 0.856 16 D CB -0.114 40.696 40.800 0.017 0.000 0.922 16 D HN 0.871 nan 8.370 nan 0.000 0.518 17 N N -0.410 118.330 118.700 0.067 0.000 2.497 17 N HA 0.113 4.853 4.740 -0.001 0.000 0.284 17 N C -0.744 174.817 175.510 0.084 0.000 1.459 17 N CA -0.735 52.353 53.050 0.063 0.000 0.899 17 N CB -0.464 38.044 38.487 0.035 0.000 1.316 17 N HN -0.045 nan 8.380 nan 0.000 0.500 18 F N 1.657 121.596 119.950 -0.020 0.000 2.578 18 F HA 0.054 4.580 4.527 -0.001 0.000 0.381 18 F C 0.372 176.189 175.800 0.028 0.000 1.069 18 F CA -0.150 57.834 58.000 -0.026 0.000 1.231 18 F CB 0.565 39.542 39.000 -0.038 0.000 1.086 18 F HN 0.155 nan 8.300 nan 0.000 0.564 19 D N 7.464 127.468 120.400 -0.659 0.000 2.456 19 D HA -0.018 4.622 4.640 -0.001 0.000 0.219 19 D C 0.657 176.636 176.300 -0.535 0.000 1.126 19 D CA -0.284 53.476 54.000 -0.401 0.000 0.890 19 D CB 0.099 40.743 40.800 -0.259 0.000 1.025 19 D HN 0.698 nan 8.370 nan 0.000 0.511 20 W N 3.410 124.533 121.300 -0.295 0.000 2.421 20 W HA -0.178 4.481 4.660 -0.001 0.000 0.270 20 W C 1.040 177.591 176.519 0.054 0.000 1.233 20 W CA 0.759 58.069 57.345 -0.058 0.000 1.226 20 W CB 0.069 29.586 29.460 0.095 0.000 1.121 20 W HN 0.335 nan 8.180 nan 0.000 0.579 21 S N 0.572 116.322 115.700 0.083 0.000 2.370 21 S HA -0.280 4.189 4.470 -0.001 0.000 0.226 21 S C 1.379 176.080 174.600 0.169 0.000 1.033 21 S CA 1.887 60.154 58.200 0.112 0.000 1.011 21 S CB -0.581 62.673 63.200 0.089 0.000 0.852 21 S HN 0.310 nan 8.310 nan 0.000 0.457 22 N N 0.171 118.889 118.700 0.030 0.000 2.515 22 N HA -0.010 4.729 4.740 -0.001 0.000 0.185 22 N C 0.106 175.650 175.510 0.056 0.000 1.109 22 N CA 0.079 53.174 53.050 0.075 0.000 0.903 22 N CB -0.189 38.288 38.487 -0.015 0.000 0.969 22 N HN 0.494 nan 8.380 nan 0.000 0.450 23 Y N 2.835 123.002 120.300 -0.221 0.000 2.603 23 Y HA 0.035 4.584 4.550 -0.001 0.000 0.341 23 Y C -0.153 175.714 175.900 -0.056 0.000 1.272 23 Y CA -0.436 57.484 58.100 -0.300 0.000 1.891 23 Y CB -0.663 37.338 38.460 -0.765 0.000 1.910 23 Y HN 0.251 nan 8.280 nan 0.000 0.432 24 H N 1.223 120.434 119.070 0.235 0.000 2.981 24 H HA 0.650 5.205 4.556 -0.001 0.000 0.327 24 H C 0.159 175.656 175.328 0.281 0.000 1.342 24 H CA -0.537 55.622 56.048 0.185 0.000 1.123 24 H CB 1.243 31.051 29.762 0.077 0.000 1.851 24 H HN 0.561 nan 8.280 nan 0.000 0.531 25 G N 0.805 109.758 108.800 0.255 0.000 2.587 25 G HA2 -0.195 3.765 3.960 -0.001 0.000 0.212 25 G HA3 -0.195 3.765 3.960 -0.001 0.000 0.212 25 G C -0.981 173.900 174.900 -0.032 0.000 1.327 25 G CA -0.196 44.941 45.100 0.062 0.000 0.898 25 G HN 0.857 nan 8.290 nan 0.000 0.551 26 K N -0.314 119.940 120.400 -0.244 0.000 2.253 26 K HA 0.547 4.867 4.320 -0.001 0.000 0.277 26 K C -1.094 175.198 176.600 -0.512 0.000 1.053 26 K CA -0.580 55.493 56.287 -0.356 0.000 0.892 26 K CB 0.488 32.661 32.500 -0.544 0.000 1.102 26 K HN 0.446 nan 8.250 nan 0.000 0.469 27 W N 4.855 125.971 121.300 -0.307 0.000 2.475 27 W HA 0.344 5.004 4.660 -0.001 0.000 0.317 27 W C -0.905 175.544 176.519 -0.117 0.000 1.046 27 W CA -0.355 56.913 57.345 -0.129 0.000 1.215 27 W CB 0.694 30.176 29.460 0.037 0.000 1.335 27 W HN 0.507 nan 8.180 nan 0.000 0.471 28 W N 2.694 124.170 121.300 0.294 0.000 2.272 28 W HA 0.279 4.939 4.660 -0.001 0.000 0.318 28 W C 0.593 177.404 176.519 0.486 0.000 1.255 28 W CA -0.707 56.837 57.345 0.332 0.000 1.200 28 W CB 0.691 30.129 29.460 -0.037 0.000 1.170 28 W HN 0.343 nan 8.180 nan 0.000 0.549 29 E N 1.247 121.933 120.200 0.810 0.000 1.941 29 E HA 0.226 4.575 4.350 -0.001 0.000 0.275 29 E C 0.141 177.155 176.600 0.689 0.000 1.113 29 E CA -0.356 56.435 56.400 0.652 0.000 0.878 29 E CB 0.739 30.757 29.700 0.529 0.000 1.070 29 E HN 0.344 nan 8.360 nan 0.000 0.399 30 V N 2.459 122.750 119.914 0.628 0.000 2.358 30 V HA -0.037 4.083 4.120 -0.001 0.000 0.246 30 V C 0.931 177.229 176.094 0.340 0.000 1.047 30 V CA 1.780 64.442 62.300 0.603 0.000 1.035 30 V CB -0.362 31.773 31.823 0.520 0.000 0.658 30 V HN 0.828 nan 8.190 nan 0.000 0.452 31 A N -0.143 122.766 122.820 0.149 0.000 2.569 31 A HA 0.835 5.154 4.320 -0.001 0.000 0.290 31 A C -0.804 176.781 177.584 0.002 0.000 1.136 31 A CA -0.637 51.275 52.037 -0.207 0.000 0.710 31 A CB 1.902 20.427 19.000 -0.791 0.000 1.303 31 A HN 0.387 nan 8.150 nan 0.000 0.413 32 K N -0.218 120.131 120.400 -0.084 0.000 2.579 32 K HA 0.515 4.835 4.320 -0.001 0.000 0.284 32 K C -1.670 174.909 176.600 -0.035 0.000 0.990 32 K CA -0.811 55.415 56.287 -0.102 0.000 0.880 32 K CB 0.931 33.394 32.500 -0.063 0.000 1.488 32 K HN 0.605 nan 8.250 nan 0.000 0.425 33 Y N 1.061 121.179 120.300 -0.303 0.000 2.359 33 Y HA 0.181 4.730 4.550 -0.001 0.000 0.330 33 Y C -1.824 173.890 175.900 -0.310 0.000 1.143 33 Y CA -2.245 55.682 58.100 -0.288 0.000 1.318 33 Y CB 0.870 39.130 38.460 -0.334 0.000 1.234 33 Y HN 0.347 nan 8.280 nan 0.000 0.522 34 P HA -0.029 nan 4.420 nan 0.000 0.267 34 P C -1.362 175.779 177.300 -0.266 0.000 1.200 34 P CA 0.100 63.103 63.100 -0.162 0.000 0.772 34 P CB 0.530 32.133 31.700 -0.161 0.000 0.855 35 N N -1.625 116.956 118.700 -0.198 0.000 2.610 35 N HA 0.282 5.021 4.740 -0.001 0.000 0.264 35 N C 0.109 175.551 175.510 -0.112 0.000 1.348 35 N CA -0.862 52.052 53.050 -0.228 0.000 0.819 35 N CB 0.390 38.778 38.487 -0.166 0.000 1.521 35 N HN -0.061 nan 8.380 nan 0.000 0.497 36 S N -0.454 115.196 115.700 -0.083 0.000 2.423 36 S HA -0.088 4.382 4.470 -0.001 0.000 0.231 36 S C 1.464 176.044 174.600 -0.033 0.000 1.014 36 S CA 0.542 58.702 58.200 -0.067 0.000 0.965 36 S CB -0.218 62.968 63.200 -0.023 0.000 0.785 36 S HN 0.441 nan 8.310 nan 0.000 0.495 37 V N 1.728 121.665 119.914 0.038 0.000 2.548 37 V HA -0.046 4.074 4.120 -0.001 0.000 0.249 37 V C 1.601 177.761 176.094 0.110 0.000 1.055 37 V CA 1.447 63.789 62.300 0.069 0.000 1.065 37 V CB -0.253 31.623 31.823 0.088 0.000 0.681 37 V HN 0.478 nan 8.190 nan 0.000 0.462 38 E N -0.441 119.841 120.200 0.138 0.000 2.463 38 E HA 0.069 4.419 4.350 -0.001 0.000 0.193 38 E C 0.630 177.265 176.600 0.059 0.000 1.041 38 E CA -0.292 56.268 56.400 0.267 0.000 0.879 38 E CB 0.274 30.150 29.700 0.294 0.000 0.997 38 E HN 0.420 nan 8.360 nan 0.000 0.478 39 K N 0.558 120.883 120.400 -0.125 0.000 2.511 39 K HA -0.198 4.122 4.320 -0.001 0.000 0.277 39 K C -0.578 175.720 176.600 -0.504 0.000 1.025 39 K CA 0.820 56.825 56.287 -0.470 0.000 1.112 39 K CB -0.075 32.081 32.500 -0.574 0.000 0.859 39 K HN 0.226 nan 8.250 nan 0.000 0.485 40 Y N -1.097 119.152 120.300 -0.085 0.000 4.929 40 Y HA -0.284 4.266 4.550 -0.001 0.000 0.253 40 Y C 0.912 176.667 175.900 -0.242 0.000 0.946 40 Y CA 0.119 58.151 58.100 -0.114 0.000 1.905 40 Y CB -1.861 36.562 38.460 -0.061 0.000 1.400 40 Y HN 0.757 nan 8.280 nan 0.000 0.531 41 G N 1.398 109.993 108.800 -0.342 0.000 2.432 41 G HA2 0.517 4.477 3.960 -0.001 0.000 0.257 41 G HA3 0.517 4.477 3.960 -0.001 0.000 0.257 41 G C -0.266 174.468 174.900 -0.277 0.000 1.238 41 G CA -0.312 44.334 45.100 -0.756 0.000 0.838 41 G HN 0.199 nan 8.290 nan 0.000 0.547 42 K N 0.089 120.387 120.400 -0.170 0.000 2.395 42 K HA 0.443 4.762 4.320 -0.001 0.000 0.245 42 K C 0.015 176.677 176.600 0.104 0.000 1.017 42 K CA -0.690 55.572 56.287 -0.043 0.000 0.852 42 K CB 2.071 34.538 32.500 -0.056 0.000 1.311 42 K HN 0.592 nan 8.250 nan 0.000 0.452 43 c N 1.788 120.416 118.600 0.046 0.000 3.899 43 c HA -0.123 4.446 4.570 -0.001 0.000 0.297 43 c C 0.670 175.178 174.090 0.696 0.000 1.371 43 c CA 0.360 56.873 56.329 0.307 0.000 2.088 43 c CB -2.115 40.663 42.510 0.448 0.000 1.346 43 c HN 0.862 nan 8.230 nan 0.000 0.658 44 G N 1.436 110.570 108.800 0.558 0.000 2.444 44 G HA2 0.584 4.544 3.960 -0.001 0.000 0.268 44 G HA3 0.584 4.544 3.960 -0.001 0.000 0.268 44 G C -0.660 174.719 174.900 0.799 0.000 1.203 44 G CA 0.123 45.569 45.100 0.577 0.000 0.835 44 G HN 1.674 nan 8.290 nan 0.000 0.543 45 W N 0.150 121.633 121.300 0.305 0.000 3.074 45 W HA 0.762 5.421 4.660 -0.002 0.000 0.332 45 W C -0.767 175.743 176.519 -0.016 0.000 1.253 45 W CA -1.361 56.028 57.345 0.073 0.000 1.180 45 W CB 1.205 30.446 29.460 -0.365 0.000 1.445 45 W HN 0.778 nan 8.180 nan 0.000 0.573 46 A N 1.505 124.312 122.820 -0.021 0.000 2.350 46 A HA 0.723 5.042 4.320 -0.001 0.000 0.324 46 A C -1.429 175.935 177.584 -0.367 0.000 1.118 46 A CA -0.727 51.109 52.037 -0.335 0.000 0.783 46 A CB 1.783 20.488 19.000 -0.492 0.000 1.236 46 A HN 0.706 nan 8.150 nan 0.000 0.457 47 E N 0.977 120.903 120.200 -0.457 0.000 2.220 47 E HA 0.529 4.878 4.350 -0.001 0.000 0.256 47 E C -2.004 174.356 176.600 -0.401 0.000 0.881 47 E CA -0.283 55.941 56.400 -0.295 0.000 0.766 47 E CB 0.890 30.610 29.700 0.033 0.000 1.187 47 E HN 0.553 nan 8.360 nan 0.000 0.419 48 Y N 1.915 122.206 120.300 -0.016 0.000 2.331 48 Y HA 0.386 4.935 4.550 -0.001 0.000 0.338 48 Y C -0.058 175.824 175.900 -0.030 0.000 0.976 48 Y CA -0.979 57.047 58.100 -0.123 0.000 1.137 48 Y CB 2.106 40.349 38.460 -0.362 0.000 1.172 48 Y HN 0.258 nan 8.280 nan 0.000 0.478 49 T N 6.383 121.012 114.554 0.124 0.000 2.864 49 T HA 0.389 4.738 4.350 -0.001 0.000 0.310 49 T C -2.768 171.992 174.700 0.101 0.000 1.040 49 T CA -1.697 60.461 62.100 0.095 0.000 0.977 49 T CB 1.189 70.093 68.868 0.060 0.000 0.976 49 T HN 0.206 nan 8.240 nan 0.000 0.459 50 P HA 0.412 nan 4.420 nan 0.000 0.278 50 P C -0.263 177.115 177.300 0.129 0.000 1.238 50 P CA -0.429 62.757 63.100 0.142 0.000 0.794 50 P CB 0.738 32.519 31.700 0.134 0.000 0.955 51 E N 1.652 121.954 120.200 0.169 0.000 3.352 51 E HA 0.396 4.745 4.350 -0.001 0.000 0.254 51 E C 0.579 177.264 176.600 0.140 0.000 1.229 51 E CA -0.062 56.412 56.400 0.124 0.000 0.949 51 E CB 0.654 30.409 29.700 0.093 0.000 1.373 51 E HN 0.738 nan 8.360 nan 0.000 0.392 52 G N 2.588 111.479 108.800 0.151 0.000 2.509 52 G HA2 -0.327 3.632 3.960 -0.001 0.000 0.259 52 G HA3 -0.327 3.632 3.960 -0.001 0.000 0.259 52 G C 0.247 175.277 174.900 0.216 0.000 1.169 52 G CA -0.162 45.018 45.100 0.133 0.000 0.953 52 G HN 0.336 nan 8.290 nan 0.000 0.563 53 K N 1.535 121.966 120.400 0.052 0.000 3.165 53 K HA 0.430 4.749 4.320 -0.001 0.000 0.270 53 K C 0.586 177.145 176.600 -0.068 0.000 1.111 53 K CA 0.674 56.834 56.287 -0.212 0.000 1.216 53 K CB -0.197 32.093 32.500 -0.351 0.000 1.229 53 K HN 0.801 nan 8.250 nan 0.000 0.435 54 S N -2.004 113.878 115.700 0.305 0.000 2.638 54 S HA 0.609 5.078 4.470 -0.001 0.000 0.274 54 S C -0.933 173.972 174.600 0.508 0.000 1.157 54 S CA -0.860 57.595 58.200 0.425 0.000 0.826 54 S CB 2.102 65.439 63.200 0.228 0.000 1.139 54 S HN -0.105 nan 8.310 nan 0.000 0.474 55 V N 1.389 121.539 119.914 0.394 0.000 2.841 55 V HA 0.618 4.738 4.120 -0.001 0.000 0.310 55 V C -0.829 175.338 176.094 0.122 0.000 1.090 55 V CA -0.807 61.612 62.300 0.198 0.000 0.930 55 V CB 2.259 34.099 31.823 0.027 0.000 1.014 55 V HN 1.069 nan 8.190 nan 0.000 0.425 56 K N 3.303 123.762 120.400 0.098 0.000 2.276 56 K HA 0.549 4.868 4.320 -0.001 0.000 0.283 56 K C -1.048 175.594 176.600 0.071 0.000 1.044 56 K CA 0.058 56.386 56.287 0.068 0.000 0.944 56 K CB 1.219 33.752 32.500 0.055 0.000 1.012 56 K HN 0.388 nan 8.250 nan 0.000 0.472 57 V N 4.147 124.085 119.914 0.041 0.000 2.483 57 V HA 0.531 4.650 4.120 -0.001 0.000 0.295 57 V C -0.894 175.175 176.094 -0.042 0.000 1.035 57 V CA -0.566 61.760 62.300 0.045 0.000 0.896 57 V CB 1.570 33.413 31.823 0.034 0.000 0.986 57 V HN 0.970 nan 8.190 nan 0.000 0.447 58 S N 3.060 118.696 115.700 -0.108 0.000 2.619 58 S HA 0.567 5.037 4.470 -0.001 0.000 0.280 58 S C -1.034 173.387 174.600 -0.299 0.000 1.150 58 S CA -0.963 57.128 58.200 -0.181 0.000 0.978 58 S CB 1.006 64.115 63.200 -0.151 0.000 1.041 58 S HN 0.706 nan 8.310 nan 0.000 0.485 59 N N 1.601 120.064 118.700 -0.394 0.000 2.408 59 N HA 0.566 5.305 4.740 -0.001 0.000 0.280 59 N C -1.640 173.517 175.510 -0.588 0.000 1.002 59 N CA -0.496 52.306 53.050 -0.414 0.000 0.907 59 N CB 1.186 39.491 38.487 -0.303 0.000 1.161 59 N HN 0.605 nan 8.380 nan 0.000 0.488 60 Y N 0.655 120.555 120.300 -0.666 0.000 2.562 60 Y HA 0.482 5.031 4.550 -0.001 0.000 0.343 60 Y C 0.296 175.902 175.900 -0.489 0.000 1.025 60 Y CA -0.755 56.917 58.100 -0.714 0.000 1.082 60 Y CB 1.683 39.218 38.460 -1.542 0.000 1.264 60 Y HN 0.526 nan 8.280 nan 0.000 0.478 61 H N -2.228 116.831 119.070 -0.018 0.000 3.014 61 H HA 0.764 5.319 4.556 -0.001 0.000 0.337 61 H C -2.277 173.215 175.328 0.273 0.000 1.320 61 H CA -1.326 54.805 56.048 0.139 0.000 1.128 61 H CB 1.088 30.937 29.762 0.144 0.000 1.862 61 H HN 0.404 nan 8.280 nan 0.000 0.536 62 V N 2.518 122.709 119.914 0.463 0.000 2.459 62 V HA 0.385 4.505 4.120 -0.001 0.000 0.295 62 V C 0.069 176.283 176.094 0.201 0.000 1.029 62 V CA -0.600 61.919 62.300 0.366 0.000 0.874 62 V CB 1.253 33.259 31.823 0.304 0.000 0.985 62 V HN 0.526 nan 8.190 nan 0.000 0.438 63 I N 4.059 124.816 120.570 0.311 0.000 2.418 63 I HA 0.465 4.634 4.170 -0.001 0.000 0.287 63 I C 0.193 176.448 176.117 0.229 0.000 1.008 63 I CA -0.679 60.728 61.300 0.178 0.000 1.104 63 I CB 1.176 39.324 38.000 0.246 0.000 1.264 63 I HN 0.716 nan 8.210 nan 0.000 0.438 64 H N 5.212 124.368 119.070 0.143 0.000 2.445 64 H HA -0.211 4.345 4.556 -0.001 0.000 0.322 64 H C 1.275 176.675 175.328 0.120 0.000 1.053 64 H CA 1.062 57.177 56.048 0.111 0.000 1.109 64 H CB -0.854 28.959 29.762 0.085 0.000 1.546 64 H HN 1.150 nan 8.280 nan 0.000 0.397 65 G N -0.280 108.620 108.800 0.166 0.000 2.175 65 G HA2 -0.286 3.673 3.960 -0.001 0.000 0.244 65 G HA3 -0.286 3.673 3.960 -0.001 0.000 0.244 65 G C 0.228 175.211 174.900 0.139 0.000 0.982 65 G CA 0.524 45.710 45.100 0.144 0.000 0.641 65 G HN 0.649 nan 8.290 nan 0.000 0.527 66 K N 0.490 120.991 120.400 0.168 0.000 2.316 66 K HA 0.591 4.910 4.320 -0.001 0.000 0.251 66 K C -0.801 175.861 176.600 0.103 0.000 0.934 66 K CA -0.738 55.602 56.287 0.088 0.000 0.802 66 K CB 1.551 34.075 32.500 0.041 0.000 1.171 66 K HN 0.152 nan 8.250 nan 0.000 0.426 67 E N 2.694 122.910 120.200 0.027 0.000 2.191 67 E HA 0.244 4.593 4.350 -0.001 0.000 0.278 67 E C -1.569 175.008 176.600 -0.038 0.000 0.972 67 E CA -0.618 55.880 56.400 0.163 0.000 0.804 67 E CB 0.791 30.637 29.700 0.243 0.000 1.110 67 E HN 0.410 nan 8.360 nan 0.000 0.394 68 Y N 3.373 123.846 120.300 0.288 0.000 2.462 68 Y HA 0.493 5.043 4.550 -0.000 0.000 0.346 68 Y C -0.430 175.463 175.900 -0.012 0.000 0.976 68 Y CA -0.811 57.355 58.100 0.109 0.000 1.044 68 Y CB 1.318 39.825 38.460 0.080 0.000 1.230 68 Y HN 0.448 nan 8.280 nan 0.000 0.455 69 F N 0.924 120.761 119.950 -0.188 0.000 2.711 69 F HA 0.819 5.346 4.527 -0.000 0.000 0.313 69 F C -2.214 173.363 175.800 -0.372 0.000 1.141 69 F CA -1.537 56.156 58.000 -0.511 0.000 0.941 69 F CB 1.180 39.543 39.000 -1.062 0.000 1.349 69 F HN 0.318 nan 8.300 nan 0.000 0.464 70 I N 0.767 121.147 120.570 -0.316 0.000 2.689 70 I HA 0.559 4.728 4.170 -0.001 0.000 0.299 70 I C -1.336 174.702 176.117 -0.132 0.000 1.059 70 I CA -0.228 60.900 61.300 -0.288 0.000 1.055 70 I CB 2.356 40.185 38.000 -0.285 0.000 1.243 70 I HN 0.785 nan 8.210 nan 0.000 0.425 71 E N 4.019 124.161 120.200 -0.097 0.000 2.244 71 E HA 0.793 5.143 4.350 -0.001 0.000 0.266 71 E C -0.632 175.914 176.600 -0.089 0.000 0.914 71 E CA -0.920 55.449 56.400 -0.053 0.000 0.794 71 E CB 2.097 31.810 29.700 0.023 0.000 1.210 71 E HN 0.871 nan 8.360 nan 0.000 0.414 72 G N 0.271 109.034 108.800 -0.062 0.000 2.500 72 G HA2 0.522 4.481 3.960 -0.001 0.000 0.299 72 G HA3 0.522 4.481 3.960 -0.001 0.000 0.299 72 G C -1.148 173.738 174.900 -0.023 0.000 1.242 72 G CA -0.279 44.788 45.100 -0.056 0.000 0.859 72 G HN 0.538 nan 8.290 nan 0.000 0.481 73 T N -2.861 111.681 114.554 -0.019 0.000 2.883 73 T HA 0.872 5.222 4.350 -0.001 0.000 0.301 73 T C -0.714 173.926 174.700 -0.100 0.000 1.158 73 T CA -0.035 62.078 62.100 0.021 0.000 1.007 73 T CB 1.831 70.783 68.868 0.139 0.000 1.186 73 T HN 2.161 nan 8.240 nan 0.000 0.499 74 A N 1.568 124.335 122.820 -0.089 0.000 2.427 74 A HA 0.866 5.186 4.320 -0.001 0.000 0.298 74 A C -1.530 176.138 177.584 0.140 0.000 1.036 74 A CA -1.081 50.750 52.037 -0.344 0.000 0.701 74 A CB 0.946 19.489 19.000 -0.761 0.000 1.250 74 A HN 1.308 nan 8.150 nan 0.000 0.412 75 Y N -0.092 120.299 120.300 0.151 0.000 2.581 75 Y HA 0.775 5.324 4.550 -0.001 0.000 0.337 75 Y C -3.100 172.783 175.900 -0.029 0.000 1.108 75 Y CA -3.035 55.096 58.100 0.052 0.000 1.033 75 Y CB 0.970 39.425 38.460 -0.007 0.000 1.318 75 Y HN 0.419 nan 8.280 nan 0.000 0.459 76 P HA 0.052 nan 4.420 nan 0.000 0.271 76 P C 0.704 177.965 177.300 -0.064 0.000 1.218 76 P CA -0.262 62.729 63.100 -0.182 0.000 0.780 76 P CB 1.824 33.322 31.700 -0.336 0.000 0.901 77 V N 1.582 121.360 119.914 -0.226 0.000 2.358 77 V HA -0.043 4.077 4.120 -0.001 0.000 0.246 77 V C 1.755 177.819 176.094 -0.049 0.000 1.047 77 V CA 2.658 64.779 62.300 -0.298 0.000 1.035 77 V CB -1.170 30.309 31.823 -0.572 0.000 0.658 77 V HN 0.848 nan 8.190 nan 0.000 0.452 78 G N -0.692 108.060 108.800 -0.079 0.000 3.009 78 G HA2 0.202 4.162 3.960 -0.001 0.000 0.193 78 G HA3 0.202 4.162 3.960 -0.001 0.000 0.193 78 G C -1.227 173.635 174.900 -0.063 0.000 1.636 78 G CA -0.190 44.883 45.100 -0.044 0.000 0.832 78 G HN 0.380 nan 8.290 nan 0.000 0.795 79 D N 1.913 122.282 120.400 -0.052 0.000 2.351 79 D HA 0.494 5.134 4.640 -0.001 0.000 0.251 79 D C 0.646 176.924 176.300 -0.036 0.000 1.137 79 D CA -0.043 53.932 54.000 -0.042 0.000 0.879 79 D CB 1.492 42.282 40.800 -0.017 0.000 1.181 79 D HN 0.095 nan 8.370 nan 0.000 0.448 85 I N 2.149 122.755 120.570 0.060 0.000 2.337 85 I HA 0.095 4.264 4.170 -0.001 0.000 0.291 85 I C 1.176 177.259 176.117 -0.057 0.000 1.046 85 I CA 0.239 61.538 61.300 -0.001 0.000 1.324 85 I CB 1.291 39.272 38.000 -0.031 0.000 1.409 85 I HN 0.190 nan 8.210 nan 0.000 0.494 86 G N 6.815 115.551 108.800 -0.107 0.000 3.297 86 G HA2 -0.049 3.911 3.960 -0.001 0.000 0.225 86 G HA3 -0.049 3.911 3.960 -0.001 0.000 0.225 86 G C 0.315 175.010 174.900 -0.343 0.000 1.171 86 G CA -0.166 44.731 45.100 -0.340 0.000 1.652 86 G HN 0.686 nan 8.290 nan 0.000 0.564 87 K N 0.115 120.363 120.400 -0.254 0.000 2.535 87 K HA 0.636 4.956 4.320 -0.001 0.000 0.253 87 K C -0.968 175.491 176.600 -0.235 0.000 0.953 87 K CA -0.894 55.254 56.287 -0.232 0.000 0.863 87 K CB 1.585 33.966 32.500 -0.197 0.000 1.111 87 K HN 0.028 nan 8.250 nan 0.000 0.431 88 I N 3.670 124.146 120.570 -0.155 0.000 2.436 88 I HA 0.281 4.450 4.170 -0.001 0.000 0.289 88 I C -0.680 175.421 176.117 -0.026 0.000 1.010 88 I CA -1.284 59.981 61.300 -0.059 0.000 1.098 88 I CB 1.258 39.324 38.000 0.109 0.000 1.266 88 I HN 0.558 nan 8.210 nan 0.000 0.434 89 Y N 4.461 124.679 120.300 -0.137 0.000 2.377 89 Y HA 0.191 4.740 4.550 -0.001 0.000 0.330 89 Y C 0.499 176.189 175.900 -0.349 0.000 1.108 89 Y CA -0.035 57.907 58.100 -0.263 0.000 1.308 89 Y CB 0.471 38.584 38.460 -0.578 0.000 1.216 89 Y HN 0.438 nan 8.280 nan 0.000 0.518 90 H N 3.850 122.836 119.070 -0.141 0.000 2.685 90 H HA 0.150 4.706 4.556 -0.001 0.000 0.307 90 H C -0.588 174.641 175.328 -0.164 0.000 1.017 90 H CA -0.849 55.078 56.048 -0.201 0.000 1.237 90 H CB 1.394 31.005 29.762 -0.251 0.000 1.409 90 H HN 0.506 nan 8.280 nan 0.000 0.488 91 K N 6.113 126.449 120.400 -0.106 0.000 2.250 91 K HA 0.313 4.633 4.320 -0.001 0.000 0.280 91 K C -1.114 175.457 176.600 -0.048 0.000 1.098 91 K CA -0.299 55.960 56.287 -0.046 0.000 0.916 91 K CB 0.028 32.551 32.500 0.039 0.000 1.209 91 K HN 0.489 nan 8.250 nan 0.000 0.461 92 L N 2.213 123.401 121.223 -0.059 0.000 2.309 92 L HA 0.468 4.807 4.340 -0.001 0.000 0.261 92 L C -0.323 176.457 176.870 -0.150 0.000 1.021 92 L CA -1.068 53.691 54.840 -0.135 0.000 0.823 92 L CB 2.468 44.445 42.059 -0.138 0.000 1.366 92 L HN 0.423 nan 8.230 nan 0.000 0.423 93 T N 0.127 114.508 114.554 -0.287 0.000 2.770 93 T HA 0.550 4.899 4.350 -0.001 0.000 0.283 93 T C -1.209 173.251 174.700 -0.400 0.000 0.988 93 T CA -0.335 61.633 62.100 -0.220 0.000 0.957 93 T CB 0.393 69.161 68.868 -0.166 0.000 0.930 93 T HN 0.174 nan 8.240 nan 0.000 0.443 94 Y N 0.592 120.872 120.300 -0.034 0.000 2.350 94 Y HA 0.508 5.058 4.550 -0.001 0.000 0.338 94 Y C 1.171 177.066 175.900 -0.007 0.000 0.961 94 Y CA -0.497 57.590 58.100 -0.021 0.000 1.100 94 Y CB 1.980 40.435 38.460 -0.008 0.000 1.179 94 Y HN 0.921 nan 8.280 nan 0.000 0.454 95 G N 1.792 110.671 108.800 0.133 0.000 2.198 95 G HA2 -0.079 3.881 3.960 -0.001 0.000 0.260 95 G HA3 -0.079 3.881 3.960 -0.001 0.000 0.260 95 G C 0.994 175.919 174.900 0.042 0.000 1.025 95 G CA 0.513 45.663 45.100 0.082 0.000 0.769 95 G HN 1.820 nan 8.290 nan 0.000 0.507 96 G N -2.998 105.810 108.800 0.014 0.000 2.153 96 G HA2 0.003 3.962 3.960 -0.001 0.000 0.252 96 G HA3 0.003 3.962 3.960 -0.001 0.000 0.252 96 G C 0.296 175.201 174.900 0.009 0.000 0.994 96 G CA 0.654 45.752 45.100 -0.002 0.000 0.698 96 G HN 1.684 nan 8.290 nan 0.000 0.521 97 V N 1.048 120.979 119.914 0.028 0.000 2.417 97 V HA 0.626 4.745 4.120 -0.001 0.000 0.291 97 V C 0.393 176.503 176.094 0.026 0.000 1.024 97 V CA -0.194 62.125 62.300 0.031 0.000 0.861 97 V CB 1.871 33.726 31.823 0.053 0.000 0.985 97 V HN 0.276 nan 8.190 nan 0.000 0.436 98 T N 6.031 120.589 114.554 0.006 0.000 2.749 98 T HA 0.536 4.886 4.350 -0.001 0.000 0.287 98 T C -0.320 174.382 174.700 0.002 0.000 0.970 98 T CA -0.617 61.478 62.100 -0.008 0.000 0.980 98 T CB 0.655 69.508 68.868 -0.025 0.000 0.924 98 T HN 0.600 nan 8.240 nan 0.000 0.456 99 K N 2.138 122.544 120.400 0.010 0.000 2.443 99 K HA 0.431 4.750 4.320 -0.001 0.000 0.251 99 K C -0.681 175.907 176.600 -0.020 0.000 0.972 99 K CA -0.963 55.329 56.287 0.007 0.000 0.833 99 K CB 2.378 34.904 32.500 0.045 0.000 1.317 99 K HN 0.462 nan 8.250 nan 0.000 0.441 100 E N 1.514 121.681 120.200 -0.054 0.000 2.046 100 E HA 0.132 4.481 4.350 -0.001 0.000 0.279 100 E C -1.218 175.438 176.600 0.093 0.000 0.989 100 E CA -0.347 55.994 56.400 -0.099 0.000 0.798 100 E CB 0.523 29.919 29.700 -0.506 0.000 1.086 100 E HN 0.328 nan 8.360 nan 0.000 0.399 101 N N 1.679 120.427 118.700 0.081 0.000 2.422 101 N HA 0.170 4.910 4.740 -0.001 0.000 0.266 101 N C -1.024 174.567 175.510 0.136 0.000 1.007 101 N CA -0.492 52.568 53.050 0.018 0.000 0.941 101 N CB 1.580 39.847 38.487 -0.366 0.000 1.115 101 N HN 0.117 nan 8.380 nan 0.000 0.492 102 V N 3.530 123.572 119.914 0.213 0.000 2.405 102 V HA 0.095 4.214 4.120 -0.001 0.000 0.264 102 V C -0.288 175.910 176.094 0.174 0.000 1.048 102 V CA -0.242 62.132 62.300 0.123 0.000 0.966 102 V CB -0.800 31.053 31.823 0.049 0.000 1.015 102 V HN 0.527 nan 8.190 nan 0.000 0.477 103 F N 6.377 126.285 119.950 -0.070 0.000 2.411 103 F HA 0.467 4.993 4.527 -0.001 0.000 0.350 103 F C 0.485 176.220 175.800 -0.109 0.000 1.114 103 F CA -0.448 57.489 58.000 -0.105 0.000 1.135 103 F CB 0.710 39.516 39.000 -0.324 0.000 1.120 103 F HN 0.462 nan 8.300 nan 0.000 0.495 104 N N 5.573 123.986 118.700 -0.477 0.000 2.408 104 N HA 0.252 4.991 4.740 -0.001 0.000 0.280 104 N C -1.259 173.831 175.510 -0.700 0.000 1.002 104 N CA -0.525 52.271 53.050 -0.423 0.000 0.907 104 N CB 2.393 40.788 38.487 -0.154 0.000 1.161 104 N HN 0.318 nan 8.380 nan 0.000 0.488 105 V N 4.207 123.760 119.914 -0.601 0.000 2.352 105 V HA 0.076 4.196 4.120 -0.001 0.000 0.253 105 V C 1.739 177.638 176.094 -0.325 0.000 1.083 105 V CA -0.048 61.950 62.300 -0.502 0.000 0.993 105 V CB -0.065 31.470 31.823 -0.480 0.000 1.111 105 V HN 0.617 nan 8.190 nan 0.000 0.490 106 L N 2.669 123.694 121.223 -0.329 0.000 2.131 106 L HA 0.120 4.460 4.340 -0.001 0.000 0.206 106 L C 1.126 177.746 176.870 -0.416 0.000 1.087 106 L CA 1.097 55.741 54.840 -0.327 0.000 0.767 106 L CB 0.095 41.936 42.059 -0.363 0.000 0.917 106 L HN 0.663 nan 8.230 nan 0.000 0.441 107 S N -1.651 113.807 115.700 -0.404 0.000 2.533 107 S HA 0.570 5.039 4.470 -0.001 0.000 0.271 107 S C -0.807 173.688 174.600 -0.175 0.000 1.143 107 S CA -0.413 57.613 58.200 -0.290 0.000 0.891 107 S CB 1.987 64.896 63.200 -0.485 0.000 1.105 107 S HN 0.062 nan 8.310 nan 0.000 0.468 108 T N 1.282 115.707 114.554 -0.214 0.000 2.830 108 T HA 0.420 4.770 4.350 -0.001 0.000 0.322 108 T C -1.451 173.007 174.700 -0.403 0.000 1.501 108 T CA -0.347 61.437 62.100 -0.527 0.000 1.036 108 T CB 1.376 70.126 68.868 -0.195 0.000 1.379 108 T HN 0.731 nan 8.240 nan 0.000 0.493 109 D N 1.514 121.609 120.400 -0.508 0.000 2.431 109 D HA 0.154 4.793 4.640 -0.001 0.000 0.213 109 D C 0.426 176.687 176.300 -0.064 0.000 1.130 109 D CA -0.236 53.696 54.000 -0.114 0.000 0.834 109 D CB -0.178 40.675 40.800 0.089 0.000 0.985 109 D HN 0.590 nan 8.370 nan 0.000 0.504 110 N N 0.609 119.242 118.700 -0.110 0.000 2.708 110 N HA -0.236 4.503 4.740 -0.001 0.000 0.249 110 N C 0.545 176.053 175.510 -0.004 0.000 1.097 110 N CA 1.351 54.342 53.050 -0.098 0.000 0.710 110 N CB -0.670 37.734 38.487 -0.139 0.000 1.032 110 N HN 0.578 nan 8.380 nan 0.000 0.551 111 K N -0.582 119.853 120.400 0.058 0.000 3.003 111 K HA 0.146 4.466 4.320 -0.001 0.000 0.213 111 K C 0.908 177.568 176.600 0.099 0.000 1.785 111 K CA 0.255 56.585 56.287 0.071 0.000 1.275 111 K CB 0.161 32.697 32.500 0.061 0.000 2.112 111 K HN 0.070 nan 8.250 nan 0.000 0.542 112 N N -1.062 117.735 118.700 0.163 0.000 2.545 112 N HA 0.092 4.831 4.740 -0.001 0.000 0.190 112 N C -0.481 175.277 175.510 0.412 0.000 1.043 112 N CA 0.195 53.363 53.050 0.197 0.000 0.879 112 N CB 0.596 39.236 38.487 0.255 0.000 1.210 112 N HN 0.152 nan 8.380 nan 0.000 0.437 113 Y N -0.384 120.144 120.300 0.381 0.000 2.605 113 Y HA 0.744 5.293 4.550 -0.001 0.000 0.343 113 Y C -1.477 174.649 175.900 0.377 0.000 1.036 113 Y CA -1.461 56.914 58.100 0.459 0.000 1.065 113 Y CB 1.100 39.738 38.460 0.296 0.000 1.288 113 Y HN -0.255 nan 8.280 nan 0.000 0.481 114 I N 3.416 124.135 120.570 0.249 0.000 2.533 114 I HA 0.422 4.591 4.170 -0.001 0.000 0.290 114 I C -1.169 175.107 176.117 0.265 0.000 1.056 114 I CA -0.704 60.639 61.300 0.072 0.000 1.057 114 I CB 2.101 40.053 38.000 -0.081 0.000 1.240 114 I HN 0.579 nan 8.210 nan 0.000 0.423 115 I N 5.543 126.205 120.570 0.154 0.000 2.382 115 I HA 0.579 4.749 4.170 -0.001 0.000 0.285 115 I C 0.315 176.405 176.117 -0.044 0.000 1.007 115 I CA -0.301 61.076 61.300 0.127 0.000 1.142 115 I CB 1.556 39.602 38.000 0.076 0.000 1.289 115 I HN 0.612 nan 8.210 nan 0.000 0.453 116 G N 4.663 113.484 108.800 0.035 0.000 2.533 116 G HA2 0.604 4.564 3.960 -0.001 0.000 0.304 116 G HA3 0.604 4.564 3.960 -0.001 0.000 0.304 116 G C -2.215 172.654 174.900 -0.052 0.000 1.263 116 G CA -0.472 44.396 45.100 -0.387 0.000 0.964 116 G HN 0.412 nan 8.290 nan 0.000 0.479 117 Y N 0.883 120.975 120.300 -0.347 0.000 2.442 117 Y HA 0.669 5.219 4.550 -0.001 0.000 0.344 117 Y C -1.887 174.063 175.900 0.082 0.000 0.976 117 Y CA -1.581 56.467 58.100 -0.088 0.000 1.040 117 Y CB 2.202 40.578 38.460 -0.140 0.000 1.228 117 Y HN 0.655 nan 8.280 nan 0.000 0.451 118 Y N 5.886 125.918 120.300 -0.446 0.000 2.425 118 Y HA 0.614 5.164 4.550 -0.001 0.000 0.344 118 Y C -1.603 173.907 175.900 -0.651 0.000 0.969 118 Y CA -1.756 56.092 58.100 -0.419 0.000 1.052 118 Y CB 1.386 39.824 38.460 -0.037 0.000 1.215 118 Y HN 0.939 nan 8.280 nan 0.000 0.451 119 c N 8.034 125.961 118.600 -1.121 0.000 2.319 119 c HA 0.548 5.117 4.570 -0.001 0.000 0.323 119 c C -0.781 172.839 174.090 -0.783 0.000 1.277 119 c CA -0.824 55.046 56.329 -0.765 0.000 1.517 119 c CB -0.489 41.815 42.510 -0.344 0.000 2.206 119 c HN 0.957 nan 8.230 nan 0.000 0.486 120 K N 4.931 125.024 120.400 -0.511 0.000 2.253 120 K HA 0.324 4.643 4.320 -0.001 0.000 0.277 120 K C -1.359 175.325 176.600 0.141 0.000 1.053 120 K CA -0.341 55.845 56.287 -0.168 0.000 0.892 120 K CB 0.537 33.067 32.500 0.050 0.000 1.102 120 K HN 0.781 nan 8.250 nan 0.000 0.469 121 Y N 3.232 123.556 120.300 0.041 0.000 2.323 121 Y HA 0.203 4.752 4.550 -0.001 0.000 0.331 121 Y C -0.518 175.440 175.900 0.096 0.000 1.092 121 Y CA -0.793 57.368 58.100 0.102 0.000 1.150 121 Y CB 1.211 39.709 38.460 0.063 0.000 1.200 121 Y HN 0.568 nan 8.280 nan 0.000 0.472 122 D N 5.289 125.317 120.400 -0.620 0.000 2.373 122 D HA 0.127 4.767 4.640 -0.001 0.000 0.227 122 D C 0.284 176.160 176.300 -0.707 0.000 1.091 122 D CA 0.010 53.732 54.000 -0.464 0.000 0.840 122 D CB 1.041 41.680 40.800 -0.269 0.000 1.060 122 D HN 0.836 nan 8.370 nan 0.000 0.502 123 E N 2.078 122.063 120.200 -0.357 0.000 2.106 123 E HA -0.148 4.201 4.350 -0.001 0.000 0.192 123 E C 0.592 177.141 176.600 -0.085 0.000 0.984 123 E CA 0.863 57.184 56.400 -0.133 0.000 0.806 123 E CB 0.371 30.099 29.700 0.048 0.000 0.750 123 E HN 0.477 nan 8.360 nan 0.000 0.458 124 D N 0.494 120.841 120.400 -0.088 0.000 2.144 124 D HA -0.094 4.546 4.640 -0.001 0.000 0.200 124 D C 1.510 177.770 176.300 -0.066 0.000 0.978 124 D CA 1.044 55.011 54.000 -0.055 0.000 0.833 124 D CB 0.114 40.884 40.800 -0.050 0.000 0.961 124 D HN -0.010 nan 8.370 nan 0.000 0.470 125 K N 0.232 120.566 120.400 -0.110 0.000 2.353 125 K HA 0.131 4.450 4.320 -0.001 0.000 0.195 125 K C 0.090 176.636 176.600 -0.090 0.000 1.031 125 K CA -0.096 56.132 56.287 -0.099 0.000 1.079 125 K CB 0.862 33.288 32.500 -0.123 0.000 0.857 125 K HN 0.059 nan 8.250 nan 0.000 0.535 126 K N 0.901 121.227 120.400 -0.124 0.000 3.148 126 K HA -0.167 4.153 4.320 -0.001 0.000 0.267 126 K C 0.342 176.949 176.600 0.011 0.000 0.996 126 K CA 0.767 57.033 56.287 -0.035 0.000 0.737 126 K CB -1.727 30.818 32.500 0.075 0.000 1.308 126 K HN 0.451 nan 8.250 nan 0.000 0.470 127 G N 0.074 108.796 108.800 -0.129 0.000 2.949 127 G HA2 0.733 4.692 3.960 -0.001 0.000 0.285 127 G HA3 0.733 4.692 3.960 -0.001 0.000 0.285 127 G C -0.988 173.962 174.900 0.084 0.000 1.395 127 G CA -0.641 44.465 45.100 0.009 0.000 0.901 127 G HN 0.373 nan 8.290 nan 0.000 0.519 128 H N -1.651 117.516 119.070 0.162 0.000 3.037 128 H HA 0.557 5.113 4.556 -0.001 0.000 0.355 128 H C -1.673 173.806 175.328 0.252 0.000 1.263 128 H CA -0.728 55.446 56.048 0.210 0.000 1.129 128 H CB 1.821 31.781 29.762 0.331 0.000 1.861 128 H HN 0.552 nan 8.280 nan 0.000 0.546 129 Q N 1.437 121.438 119.800 0.336 0.000 2.293 129 Q HA 0.247 4.586 4.340 -0.001 0.000 0.261 129 Q C -1.317 174.865 176.000 0.304 0.000 0.960 129 Q CA -0.858 55.085 55.803 0.235 0.000 0.882 129 Q CB 1.400 30.255 28.738 0.195 0.000 1.275 129 Q HN 0.527 nan 8.270 nan 0.000 0.445 130 D N 3.299 123.849 120.400 0.249 0.000 2.198 130 D HA 0.311 4.950 4.640 -0.001 0.000 0.245 130 D C -1.137 175.242 176.300 0.132 0.000 1.079 130 D CA 0.153 54.362 54.000 0.349 0.000 0.854 130 D CB 0.604 41.793 40.800 0.648 0.000 1.148 130 D HN 0.310 nan 8.370 nan 0.000 0.456 131 F N 1.084 120.910 119.950 -0.207 0.000 2.477 131 F HA 0.410 4.936 4.527 -0.001 0.000 0.335 131 F C 0.043 175.436 175.800 -0.678 0.000 1.130 131 F CA -0.927 56.814 58.000 -0.431 0.000 0.948 131 F CB 1.540 40.307 39.000 -0.387 0.000 1.154 131 F HN -0.071 nan 8.300 nan 0.000 0.439 132 V N 2.738 122.194 119.914 -0.763 0.000 2.735 132 V HA 0.482 4.602 4.120 -0.001 0.000 0.310 132 V C -1.094 174.584 176.094 -0.694 0.000 1.061 132 V CA -1.026 60.888 62.300 -0.642 0.000 0.913 132 V CB 2.557 33.848 31.823 -0.886 0.000 1.005 132 V HN 0.669 nan 8.190 nan 0.000 0.428 133 W N 2.219 123.581 121.300 0.104 0.000 2.883 133 W HA 0.635 5.294 4.660 -0.000 0.000 0.335 133 W C -1.245 175.377 176.519 0.172 0.000 1.083 133 W CA -0.693 56.751 57.345 0.164 0.000 1.233 133 W CB 2.244 31.852 29.460 0.247 0.000 1.412 133 W HN 0.260 nan 8.180 nan 0.000 0.490 134 V N 5.094 125.227 119.914 0.364 0.000 2.311 134 V HA 0.353 4.473 4.120 -0.001 0.000 0.275 134 V C -0.051 176.317 176.094 0.456 0.000 1.022 134 V CA -0.519 62.000 62.300 0.365 0.000 0.830 134 V CB 0.858 32.847 31.823 0.276 0.000 1.012 134 V HN 0.300 nan 8.190 nan 0.000 0.452 135 L N 4.046 125.567 121.223 0.497 0.000 2.317 135 L HA 0.772 5.111 4.340 -0.001 0.000 0.281 135 L C 0.155 177.465 176.870 0.734 0.000 1.024 135 L CA -0.001 55.186 54.840 0.578 0.000 0.810 135 L CB 1.928 44.268 42.059 0.469 0.000 1.240 135 L HN 0.658 nan 8.230 nan 0.000 0.427 136 S N 1.405 117.545 115.700 0.734 0.000 2.569 136 S HA 0.456 4.926 4.470 -0.001 0.000 0.280 136 S C 0.434 175.204 174.600 0.283 0.000 1.111 136 S CA -0.762 57.784 58.200 0.578 0.000 0.887 136 S CB 1.862 65.316 63.200 0.423 0.000 1.095 136 S HN 0.688 nan 8.310 nan 0.000 0.476 137 R N 0.990 121.440 120.500 -0.083 0.000 2.307 137 R HA 0.152 4.492 4.340 -0.001 0.000 0.199 137 R C 0.364 176.701 176.300 0.062 0.000 1.000 137 R CA 0.283 56.209 56.100 -0.289 0.000 1.023 137 R CB 0.108 30.098 30.300 -0.517 0.000 0.908 137 R HN 0.432 nan 8.270 nan 0.000 0.473 138 S N -0.182 115.586 115.700 0.113 0.000 2.503 138 S HA 0.243 4.712 4.470 -0.001 0.000 0.301 138 S C 0.565 175.093 174.600 -0.119 0.000 1.087 138 S CA -0.789 57.413 58.200 0.002 0.000 1.042 138 S CB 1.824 65.011 63.200 -0.020 0.000 1.043 138 S HN -0.012 nan 8.310 nan 0.000 0.489 139 K N 1.511 121.566 120.400 -0.576 0.000 2.209 139 K HA 0.036 4.355 4.320 -0.001 0.000 0.204 139 K C -0.064 176.362 176.600 -0.290 0.000 1.048 139 K CA 0.965 56.695 56.287 -0.928 0.000 0.940 139 K CB 0.027 31.784 32.500 -1.238 0.000 0.729 139 K HN 0.405 nan 8.250 nan 0.000 0.451 140 V N 1.868 121.693 119.914 -0.149 0.000 2.487 140 V HA 0.216 4.335 4.120 -0.001 0.000 0.298 140 V C -0.329 175.783 176.094 0.030 0.000 1.028 140 V CA -0.870 61.425 62.300 -0.008 0.000 0.860 140 V CB 1.783 33.585 31.823 -0.034 0.000 0.991 140 V HN 0.094 nan 8.190 nan 0.000 0.427 141 L N 5.008 126.279 121.223 0.081 0.000 2.462 141 L HA 0.418 4.758 4.340 -0.001 0.000 0.272 141 L C 0.438 177.330 176.870 0.036 0.000 1.166 141 L CA 0.589 55.474 54.840 0.076 0.000 0.880 141 L CB 0.727 42.839 42.059 0.089 0.000 1.142 141 L HN 0.816 nan 8.230 nan 0.000 0.473 142 T N 0.265 114.838 114.554 0.032 0.000 2.896 142 T HA 0.670 5.020 4.350 -0.001 0.000 0.297 142 T C 0.524 175.238 174.700 0.023 0.000 1.108 142 T CA -0.183 61.928 62.100 0.018 0.000 1.004 142 T CB 1.801 70.674 68.868 0.009 0.000 1.159 142 T HN 0.902 nan 8.240 nan 0.000 0.499 143 G N 1.684 110.494 108.800 0.016 0.000 2.672 143 G HA2 -0.362 3.597 3.960 -0.001 0.000 0.324 143 G HA3 -0.362 3.597 3.960 -0.001 0.000 0.324 143 G C 0.816 175.730 174.900 0.024 0.000 1.286 143 G CA 1.007 46.119 45.100 0.020 0.000 1.004 143 G HN 0.887 nan 8.290 nan 0.000 0.548 144 E N 0.600 120.823 120.200 0.038 0.000 2.118 144 E HA -0.006 4.343 4.350 -0.001 0.000 0.195 144 E C 2.984 179.617 176.600 0.055 0.000 0.992 144 E CA 1.357 57.788 56.400 0.052 0.000 0.804 144 E CB -0.268 29.474 29.700 0.071 0.000 0.741 144 E HN 0.665 nan 8.360 nan 0.000 0.458 145 A N 1.844 124.704 122.820 0.067 0.000 1.873 145 A HA -0.205 4.114 4.320 -0.001 0.000 0.215 145 A C 2.093 179.604 177.584 -0.121 0.000 1.186 145 A CA 1.557 53.625 52.037 0.051 0.000 0.616 145 A CB -0.363 18.732 19.000 0.158 0.000 0.823 145 A HN 0.082 nan 8.150 nan 0.000 0.442 146 K N -0.798 119.578 120.400 -0.039 0.000 2.147 146 K HA -0.126 4.193 4.320 -0.001 0.000 0.205 146 K C 1.817 178.387 176.600 -0.050 0.000 1.049 146 K CA 1.788 58.050 56.287 -0.042 0.000 0.936 146 K CB -0.264 32.234 32.500 -0.003 0.000 0.722 146 K HN 0.430 nan 8.250 nan 0.000 0.446 147 T N 0.476 115.012 114.554 -0.030 0.000 2.857 147 T HA -0.036 4.314 4.350 -0.001 0.000 0.266 147 T C 1.792 176.481 174.700 -0.018 0.000 1.048 147 T CA 1.090 63.184 62.100 -0.011 0.000 1.139 147 T CB -0.136 68.739 68.868 0.012 0.000 0.874 147 T HN 0.401 nan 8.240 nan 0.000 0.455 148 A N 0.972 123.760 122.820 -0.053 0.000 1.873 148 A HA -0.009 4.310 4.320 -0.001 0.000 0.215 148 A C 2.555 180.080 177.584 -0.099 0.000 1.186 148 A CA 1.144 53.157 52.037 -0.039 0.000 0.616 148 A CB -0.976 18.017 19.000 -0.013 0.000 0.823 148 A HN 0.332 nan 8.150 nan 0.000 0.442 149 V N 0.249 119.982 119.914 -0.301 0.000 2.295 149 V HA -0.290 3.830 4.120 -0.001 0.000 0.246 149 V C 2.440 178.553 176.094 0.033 0.000 1.049 149 V CA 2.382 64.580 62.300 -0.170 0.000 1.024 149 V CB -0.904 30.795 31.823 -0.205 0.000 0.648 149 V HN 0.648 nan 8.190 nan 0.000 0.447 150 E N 0.362 120.567 120.200 0.008 0.000 2.058 150 E HA -0.260 4.090 4.350 -0.001 0.000 0.194 150 E C 1.996 178.612 176.600 0.027 0.000 0.997 150 E CA 1.832 58.249 56.400 0.028 0.000 0.801 150 E CB -0.330 29.377 29.700 0.012 0.000 0.746 150 E HN 0.710 nan 8.360 nan 0.000 0.450 151 N N -0.440 118.280 118.700 0.034 0.000 2.309 151 N HA -0.169 4.570 4.740 -0.001 0.000 0.182 151 N C 1.642 177.167 175.510 0.025 0.000 1.018 151 N CA 0.577 53.645 53.050 0.030 0.000 0.876 151 N CB -0.095 38.420 38.487 0.046 0.000 0.972 151 N HN 0.198 nan 8.380 nan 0.000 0.434 152 Y N 1.060 121.374 120.300 0.024 0.000 2.184 152 Y HA -0.103 4.446 4.550 -0.001 0.000 0.290 152 Y C 1.927 177.845 175.900 0.029 0.000 1.129 152 Y CA 0.981 59.105 58.100 0.039 0.000 1.144 152 Y CB -0.118 38.386 38.460 0.073 0.000 0.995 152 Y HN -0.053 nan 8.280 nan 0.000 0.513 153 L N 1.081 122.232 121.223 -0.120 0.000 2.083 153 L HA -0.209 4.130 4.340 -0.001 0.000 0.209 153 L C 2.458 179.229 176.870 -0.165 0.000 1.083 153 L CA 1.690 56.454 54.840 -0.127 0.000 0.752 153 L CB -1.230 40.859 42.059 0.049 0.000 0.899 153 L HN 0.599 nan 8.230 nan 0.000 0.433 154 I N -3.849 116.651 120.570 -0.118 0.000 2.676 154 I HA 0.013 4.182 4.170 -0.001 0.000 0.259 154 I C 1.837 177.876 176.117 -0.130 0.000 1.194 154 I CA 1.398 62.642 61.300 -0.092 0.000 1.473 154 I CB -0.748 37.225 38.000 -0.045 0.000 1.096 154 I HN 0.197 nan 8.210 nan 0.000 0.443 155 G N 0.635 109.312 108.800 -0.205 0.000 2.921 155 G HA2 -0.017 3.943 3.960 -0.001 0.000 0.213 155 G HA3 -0.017 3.943 3.960 -0.001 0.000 0.213 155 G C 0.709 175.448 174.900 -0.268 0.000 1.143 155 G CA 0.244 45.230 45.100 -0.190 0.000 0.764 155 G HN 0.386 nan 8.290 nan 0.000 0.542 156 S N 1.588 117.008 115.700 -0.466 0.000 2.596 156 S HA 0.207 4.677 4.470 -0.001 0.000 0.298 156 S C -0.867 173.601 174.600 -0.220 0.000 1.255 156 S CA -0.750 57.143 58.200 -0.512 0.000 1.083 156 S CB 1.263 64.086 63.200 -0.627 0.000 0.837 156 S HN 0.078 nan 8.310 nan 0.000 0.499 157 P HA 0.112 nan 4.420 nan 0.000 0.245 157 P C 0.718 177.950 177.300 -0.114 0.000 1.206 157 P CA 0.189 63.225 63.100 -0.106 0.000 0.781 157 P CB 0.225 31.875 31.700 -0.083 0.000 0.994 158 V N -2.168 117.670 119.914 -0.127 0.000 3.013 158 V HA 0.089 4.208 4.120 -0.001 0.000 0.238 158 V C 1.230 177.261 176.094 -0.105 0.000 1.161 158 V CA 0.404 62.587 62.300 -0.194 0.000 1.170 158 V CB 0.123 31.727 31.823 -0.365 0.000 0.917 158 V HN -0.191 nan 8.190 nan 0.000 0.478 162 S N 2.810 118.591 115.700 0.134 0.000 2.419 162 S HA -0.243 4.226 4.470 -0.001 0.000 0.235 162 S C 1.530 176.219 174.600 0.149 0.000 1.019 162 S CA 1.216 59.504 58.200 0.148 0.000 0.982 162 S CB -0.059 63.208 63.200 0.111 0.000 0.789 162 S HN 0.578 nan 8.310 nan 0.000 0.490 163 Q N 0.873 120.730 119.800 0.095 0.000 2.123 163 Q HA 0.049 4.389 4.340 -0.001 0.000 0.199 163 Q C 2.034 178.058 176.000 0.041 0.000 0.966 163 Q CA 1.133 56.974 55.803 0.064 0.000 0.845 163 Q CB -0.121 28.630 28.738 0.023 0.000 0.907 163 Q HN 0.635 nan 8.270 nan 0.000 0.439 164 K N -0.076 120.326 120.400 0.004 0.000 2.432 164 K HA -0.010 4.309 4.320 -0.001 0.000 0.196 164 K C -0.056 176.530 176.600 -0.023 0.000 1.038 164 K CA 0.018 56.225 56.287 -0.132 0.000 0.986 164 K CB 0.204 32.418 32.500 -0.476 0.000 0.782 164 K HN 0.040 nan 8.250 nan 0.000 0.485 165 L N 1.773 123.070 121.223 0.123 0.000 2.455 165 L HA 0.040 4.379 4.340 -0.001 0.000 0.272 165 L C -0.137 176.729 176.870 -0.008 0.000 1.174 165 L CA 0.182 55.063 54.840 0.068 0.000 0.869 165 L CB 0.885 42.945 42.059 0.003 0.000 1.130 165 L HN -0.212 nan 8.230 nan 0.000 0.474 166 V N 5.652 125.520 119.914 -0.077 0.000 2.398 166 V HA 0.305 4.425 4.120 -0.001 0.000 0.286 166 V C -0.497 175.529 176.094 -0.112 0.000 1.026 166 V CA -0.808 61.480 62.300 -0.021 0.000 0.868 166 V CB 1.141 32.962 31.823 -0.002 0.000 0.982 166 V HN 0.438 nan 8.190 nan 0.000 0.443 167 Y N 2.139 122.481 120.300 0.069 0.000 2.327 167 Y HA 0.337 4.886 4.550 -0.001 0.000 0.336 167 Y C 1.195 177.106 175.900 0.019 0.000 1.035 167 Y CA 0.048 58.198 58.100 0.083 0.000 1.165 167 Y CB 1.400 39.914 38.460 0.090 0.000 1.181 167 Y HN 0.619 nan 8.280 nan 0.000 0.494 168 S N 2.119 117.862 115.700 0.072 0.000 2.572 168 S HA -0.035 4.434 4.470 -0.001 0.000 0.279 168 S C -0.385 173.991 174.600 -0.373 0.000 1.341 168 S CA -0.562 57.518 58.200 -0.200 0.000 1.043 168 S CB 0.264 63.234 63.200 -0.383 0.000 0.887 168 S HN 0.553 nan 8.310 nan 0.000 0.516 169 D N 0.622 120.812 120.400 -0.350 0.000 2.295 169 D HA 0.232 4.871 4.640 -0.001 0.000 0.248 169 D C -0.806 175.274 176.300 -0.366 0.000 1.154 169 D CA -0.382 53.475 54.000 -0.239 0.000 0.857 169 D CB 0.168 40.907 40.800 -0.103 0.000 1.117 169 D HN 0.358 nan 8.370 nan 0.000 0.468 170 F N 1.534 121.507 119.950 0.039 0.000 2.850 170 F HA 0.236 4.762 4.527 -0.001 0.000 0.306 170 F C 1.117 176.891 175.800 -0.043 0.000 1.162 170 F CA -0.541 57.448 58.000 -0.018 0.000 1.327 170 F CB 0.031 38.947 39.000 -0.140 0.000 0.953 170 F HN 0.094 nan 8.300 nan 0.000 0.507 171 S N 0.929 116.690 115.700 0.101 0.000 2.566 171 S HA -0.054 4.415 4.470 -0.001 0.000 0.280 171 S C 1.676 176.312 174.600 0.060 0.000 1.343 171 S CA -0.163 58.072 58.200 0.059 0.000 1.036 171 S CB 0.555 63.777 63.200 0.036 0.000 0.866 171 S HN 0.648 nan 8.310 nan 0.000 0.526 172 E N 1.647 121.870 120.200 0.038 0.000 2.204 172 E HA -0.111 4.238 4.350 -0.001 0.000 0.194 172 E C 1.895 178.523 176.600 0.047 0.000 0.989 172 E CA 1.052 57.474 56.400 0.037 0.000 0.824 172 E CB -0.255 29.455 29.700 0.018 0.000 0.756 172 E HN 0.616 nan 8.360 nan 0.000 0.477 173 A N 1.978 124.823 122.820 0.041 0.000 1.873 173 A HA 0.042 4.361 4.320 -0.001 0.000 0.215 173 A C 2.507 180.116 177.584 0.042 0.000 1.186 173 A CA 1.701 53.762 52.037 0.040 0.000 0.616 173 A CB -0.683 18.336 19.000 0.031 0.000 0.823 173 A HN 0.393 nan 8.150 nan 0.000 0.442 174 A N -1.494 121.350 122.820 0.041 0.000 1.968 174 A HA -0.093 4.227 4.320 -0.001 0.000 0.217 174 A C 2.077 179.719 177.584 0.097 0.000 1.169 174 A CA 1.565 53.623 52.037 0.035 0.000 0.638 174 A CB -0.935 18.078 19.000 0.021 0.000 0.812 174 A HN 0.578 nan 8.150 nan 0.000 0.446 175 c N -0.041 118.636 118.600 0.128 0.000 2.618 175 c HA 0.158 4.727 4.570 -0.001 0.000 0.264 175 c C 1.270 175.462 174.090 0.168 0.000 1.334 175 c CA -0.096 56.351 56.329 0.197 0.000 1.731 175 c CB -1.493 41.133 42.510 0.192 0.000 1.852 175 c HN 0.628 nan 8.230 nan 0.000 0.566 176 K N 1.408 121.879 120.400 0.118 0.000 2.436 176 K HA 0.244 4.563 4.320 -0.001 0.000 0.282 176 K C -0.992 175.681 176.600 0.121 0.000 1.044 176 K CA 0.391 56.740 56.287 0.103 0.000 1.028 176 K CB 0.470 33.014 32.500 0.074 0.000 0.919 176 K HN 0.060 nan 8.250 nan 0.000 0.474 177 V N 6.373 126.357 119.914 0.118 0.000 2.357 177 V HA 0.240 4.359 4.120 -0.001 0.000 0.284 177 V C -0.326 175.819 176.094 0.085 0.000 1.018 177 V CA -0.657 61.714 62.300 0.118 0.000 0.841 177 V CB 0.739 32.646 31.823 0.139 0.000 0.991 177 V HN 1.108 nan 8.190 nan 0.000 0.437 178 N N 0.000 118.748 118.700 0.080 0.000 1.763 178 N HA 0.000 4.739 4.740 -0.001 0.000 0.220 178 N CA 0.000 53.088 53.050 0.063 0.000 0.885 178 N CB 0.000 38.523 38.487 0.061 0.000 1.341 178 N HN 0.000 nan 8.380 nan 0.000 0.667