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_B 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 0.000 174.971 175.510 -0.899 0.000 1.280 2 N CA 0.000 52.656 53.050 -0.657 0.000 0.885 2 N CB 0.000 38.073 38.487 -0.690 0.000 1.341 3 V N 2.723 122.097 119.914 -0.899 0.000 2.294 3 V HA 0.361 4.481 4.120 0.000 0.000 0.272 3 V C -1.018 174.621 176.094 -0.759 0.000 1.027 3 V CA -0.282 61.569 62.300 -0.749 0.000 0.823 3 V CB -0.822 30.650 31.823 -0.584 0.000 1.030 3 V HN 0.503 nan 8.190 nan 0.000 0.457 4 Y N 3.102 123.137 120.300 -0.442 0.000 2.387 4 Y HA 0.708 5.258 4.550 0.000 0.000 0.330 4 Y C 0.344 175.800 175.900 -0.740 0.000 1.133 4 Y CA -0.814 57.031 58.100 -0.426 0.000 1.152 4 Y CB 1.350 39.632 38.460 -0.297 0.000 1.215 4 Y HN 0.628 nan 8.280 nan 0.000 0.466 5 H N -0.717 118.223 119.070 -0.218 0.000 2.928 5 H HA 0.293 4.849 4.556 0.000 0.000 0.371 5 H C -1.410 173.751 175.328 -0.279 0.000 1.186 5 H CA -1.123 54.754 56.048 -0.287 0.000 1.134 5 H CB 1.735 31.272 29.762 -0.376 0.000 1.824 5 H HN 0.572 nan 8.280 nan 0.000 0.554 6 D N 0.351 120.781 120.400 0.050 0.000 2.304 6 D HA 0.464 5.104 4.640 0.000 0.000 0.247 6 D C 0.620 177.038 176.300 0.197 0.000 1.089 6 D CA 1.449 55.494 54.000 0.075 0.000 0.910 6 D CB 0.627 41.468 40.800 0.068 0.000 1.199 6 D HN 0.861 nan 8.370 nan 0.000 0.426 7 G N 0.849 109.801 108.800 0.253 0.000 2.631 7 G HA2 0.345 4.305 3.960 0.000 0.000 0.504 7 G HA3 0.345 4.305 3.960 0.000 0.000 0.504 7 G C -0.354 174.872 174.900 0.544 0.000 1.306 7 G CA -0.374 44.921 45.100 0.326 0.000 0.897 7 G HN 0.808 nan 8.290 nan 0.000 0.520 8 A N -1.100 121.884 122.820 0.273 0.000 2.272 8 A HA 0.616 4.936 4.320 0.000 0.000 0.275 8 A C 1.111 178.538 177.584 -0.262 0.000 1.096 8 A CA 0.567 52.608 52.037 0.007 0.000 0.822 8 A CB 0.233 19.080 19.000 -0.255 0.000 1.088 8 A HN 1.946 nan 8.150 nan 0.000 0.495 9 c N 2.152 120.503 118.600 -0.415 0.000 2.642 9 c HA 0.365 4.935 4.570 0.000 0.000 0.420 9 c C -1.491 172.411 174.090 -0.313 0.000 1.349 9 c CA -0.457 55.569 56.329 -0.506 0.000 1.821 9 c CB -0.770 41.594 42.510 -0.243 0.000 2.637 9 c HN 0.680 nan 8.230 nan 0.000 0.605 10 P HA 0.178 nan 4.420 nan 0.000 0.274 10 P C -0.642 176.600 177.300 -0.098 0.000 1.231 10 P CA -0.039 62.970 63.100 -0.152 0.000 0.790 10 P CB 0.523 32.133 31.700 -0.150 0.000 0.951 11 E N 0.623 120.770 120.200 -0.088 0.000 2.129 11 E HA 0.239 4.589 4.350 0.000 0.000 0.283 11 E C 0.054 176.610 176.600 -0.074 0.000 1.080 11 E CA -0.608 55.751 56.400 -0.068 0.000 0.867 11 E CB 0.818 30.482 29.700 -0.059 0.000 1.056 11 E HN 0.271 nan 8.360 nan 0.000 0.404 12 V N 1.069 120.946 119.914 -0.062 0.000 2.716 12 V HA 0.414 4.534 4.120 0.000 0.000 0.304 12 V C -0.034 176.025 176.094 -0.059 0.000 1.053 12 V CA -0.908 61.342 62.300 -0.084 0.000 0.984 12 V CB 1.584 33.348 31.823 -0.099 0.000 1.021 12 V HN 0.513 nan 8.190 nan 0.000 0.467 13 K N 4.252 124.619 120.400 -0.055 0.000 2.347 13 K HA 0.511 4.831 4.320 0.000 0.000 0.262 13 K C -2.399 174.171 176.600 -0.050 0.000 1.052 13 K CA -1.771 54.491 56.287 -0.042 0.000 0.946 13 K CB 1.093 33.579 32.500 -0.023 0.000 1.220 13 K HN 0.737 nan 8.250 nan 0.000 0.450 14 P HA -0.009 nan 4.420 nan 0.000 0.277 14 P C -0.284 176.975 177.300 -0.068 0.000 1.276 14 P CA -0.600 62.442 63.100 -0.097 0.000 0.788 14 P CB 0.419 32.041 31.700 -0.129 0.000 1.114 15 V N -1.922 117.949 119.914 -0.072 0.000 2.775 15 V HA 0.274 4.395 4.120 0.000 0.000 0.299 15 V C 0.666 176.764 176.094 0.007 0.000 1.062 15 V CA -0.162 62.129 62.300 -0.015 0.000 1.063 15 V CB 0.431 32.269 31.823 0.025 0.000 0.994 15 V HN 0.629 nan 8.190 nan 0.000 0.483 16 D N 1.871 122.284 120.400 0.023 0.000 2.440 16 D HA 0.040 4.680 4.640 0.000 0.000 0.216 16 D C 0.524 176.851 176.300 0.047 0.000 1.150 16 D CA 0.254 54.269 54.000 0.024 0.000 0.832 16 D CB -0.347 40.459 40.800 0.010 0.000 0.992 16 D HN 0.756 nan 8.370 nan 0.000 0.502 17 N N 0.169 118.911 118.700 0.070 0.000 2.305 17 N HA 0.045 4.785 4.740 0.000 0.000 0.248 17 N C -0.530 175.033 175.510 0.089 0.000 1.290 17 N CA -0.705 52.383 53.050 0.064 0.000 0.873 17 N CB -0.940 37.568 38.487 0.036 0.000 1.261 17 N HN 0.045 nan 8.380 nan 0.000 0.504 18 F N 2.112 122.050 119.950 -0.021 0.000 2.607 18 F HA 0.055 4.582 4.527 0.001 0.000 0.374 18 F C 0.350 176.165 175.800 0.026 0.000 1.104 18 F CA 0.070 58.058 58.000 -0.020 0.000 1.296 18 F CB 0.641 39.621 39.000 -0.034 0.000 1.085 18 F HN 0.005 nan 8.300 nan 0.000 0.584 19 D N 7.208 127.220 120.400 -0.647 0.000 2.454 19 D HA -0.002 4.638 4.640 0.000 0.000 0.225 19 D C 0.591 176.564 176.300 -0.545 0.000 1.081 19 D CA -0.398 53.364 54.000 -0.396 0.000 0.864 19 D CB 0.135 40.777 40.800 -0.262 0.000 1.040 19 D HN 0.709 nan 8.370 nan 0.000 0.517 20 W N 3.549 124.673 121.300 -0.293 0.000 2.421 20 W HA -0.189 4.471 4.660 0.000 0.000 0.270 20 W C 1.329 177.852 176.519 0.008 0.000 1.233 20 W CA 1.437 58.738 57.345 -0.074 0.000 1.226 20 W CB 0.093 29.600 29.460 0.078 0.000 1.121 20 W HN 0.527 nan 8.180 nan 0.000 0.579 21 S N -0.345 115.353 115.700 -0.002 0.000 2.515 21 S HA -0.209 4.261 4.470 0.000 0.000 0.231 21 S C 1.241 175.856 174.600 0.024 0.000 0.987 21 S CA 1.245 59.460 58.200 0.025 0.000 0.936 21 S CB -0.771 62.475 63.200 0.077 0.000 0.766 21 S HN 0.511 nan 8.310 nan 0.000 0.528 22 N N -0.392 118.232 118.700 -0.127 0.000 2.280 22 N HA 0.035 4.775 4.740 0.000 0.000 0.192 22 N C 0.088 175.433 175.510 -0.275 0.000 1.109 22 N CA -0.563 52.372 53.050 -0.192 0.000 0.855 22 N CB -0.274 38.133 38.487 -0.134 0.000 0.974 22 N HN 0.551 nan 8.380 nan 0.000 0.482 23 Y N 1.920 121.947 120.300 -0.455 0.000 2.623 23 Y HA 0.132 4.682 4.550 0.000 0.000 0.341 23 Y C -0.649 175.094 175.900 -0.262 0.000 1.292 23 Y CA -0.626 57.186 58.100 -0.479 0.000 1.840 23 Y CB -0.608 37.341 38.460 -0.851 0.000 1.865 23 Y HN 0.380 nan 8.280 nan 0.000 0.440 24 H N 0.779 119.893 119.070 0.075 0.000 3.014 24 H HA 0.774 5.330 4.556 0.000 0.000 0.337 24 H C 0.040 175.516 175.328 0.248 0.000 1.320 24 H CA -0.977 55.128 56.048 0.096 0.000 1.128 24 H CB 1.029 30.796 29.762 0.007 0.000 1.862 24 H HN 0.515 nan 8.280 nan 0.000 0.536 25 G N 0.236 109.220 108.800 0.307 0.000 2.587 25 G HA2 -0.116 3.844 3.960 0.000 0.000 0.212 25 G HA3 -0.116 3.844 3.960 0.000 0.000 0.212 25 G C -1.118 173.792 174.900 0.017 0.000 1.327 25 G CA -0.418 44.762 45.100 0.133 0.000 0.898 25 G HN 0.814 nan 8.290 nan 0.000 0.551 26 K N -0.330 119.947 120.400 -0.205 0.000 2.293 26 K HA 0.558 4.879 4.320 0.000 0.000 0.267 26 K C -1.391 174.898 176.600 -0.517 0.000 1.010 26 K CA -0.703 55.377 56.287 -0.345 0.000 0.875 26 K CB 0.704 32.918 32.500 -0.477 0.000 1.106 26 K HN 0.448 nan 8.250 nan 0.000 0.450 27 W N 5.200 126.279 121.300 -0.368 0.000 2.391 27 W HA 0.316 4.976 4.660 0.000 0.000 0.312 27 W C -1.031 175.415 176.519 -0.121 0.000 1.003 27 W CA -0.525 56.724 57.345 -0.160 0.000 1.375 27 W CB 0.555 29.993 29.460 -0.038 0.000 1.253 27 W HN 0.511 nan 8.180 nan 0.000 0.416 28 W N 2.282 123.721 121.300 0.231 0.000 2.181 28 W HA 0.108 4.768 4.660 0.000 0.000 0.335 28 W C 1.005 177.763 176.519 0.399 0.000 1.310 28 W CA -0.316 57.177 57.345 0.247 0.000 1.226 28 W CB 0.554 29.917 29.460 -0.161 0.000 1.155 28 W HN 0.267 nan 8.180 nan 0.000 0.565 29 E N 2.456 123.106 120.200 0.750 0.000 1.802 29 E HA 0.062 4.412 4.350 0.000 0.000 0.265 29 E C 0.669 177.690 176.600 0.701 0.000 1.168 29 E CA -0.220 56.566 56.400 0.644 0.000 1.033 29 E CB 0.295 30.325 29.700 0.549 0.000 1.095 29 E HN 0.466 nan 8.360 nan 0.000 0.436 30 V N 2.927 123.196 119.914 0.592 0.000 2.427 30 V HA -0.073 4.047 4.120 0.000 0.000 0.248 30 V C 0.781 177.046 176.094 0.284 0.000 1.051 30 V CA 1.729 64.366 62.300 0.561 0.000 1.048 30 V CB -0.217 31.865 31.823 0.431 0.000 0.666 30 V HN 0.645 nan 8.190 nan 0.000 0.456 31 A N -0.233 122.657 122.820 0.118 0.000 2.606 31 A HA 0.791 5.111 4.320 0.000 0.000 0.293 31 A C -0.823 176.771 177.584 0.016 0.000 1.082 31 A CA -0.675 51.254 52.037 -0.181 0.000 0.685 31 A CB 1.821 20.338 19.000 -0.805 0.000 1.284 31 A HN 0.363 nan 8.150 nan 0.000 0.408 32 K N -0.027 120.350 120.400 -0.039 0.000 2.548 32 K HA 0.598 4.918 4.320 0.000 0.000 0.282 32 K C -1.564 175.030 176.600 -0.009 0.000 1.006 32 K CA -0.843 55.404 56.287 -0.066 0.000 0.892 32 K CB 1.062 33.540 32.500 -0.037 0.000 1.499 32 K HN 0.583 nan 8.250 nan 0.000 0.433 33 Y N 1.097 121.236 120.300 -0.269 0.000 2.335 33 Y HA 0.201 4.751 4.550 0.000 0.000 0.331 33 Y C -1.836 173.891 175.900 -0.287 0.000 1.094 33 Y CA -2.362 55.581 58.100 -0.262 0.000 1.253 33 Y CB 1.001 39.273 38.460 -0.315 0.000 1.203 33 Y HN 0.355 nan 8.280 nan 0.000 0.508 34 P HA -0.055 nan 4.420 nan 0.000 0.267 34 P C -1.358 175.793 177.300 -0.247 0.000 1.200 34 P CA 0.216 63.224 63.100 -0.153 0.000 0.772 34 P CB 0.493 32.094 31.700 -0.165 0.000 0.855 35 N N -1.443 117.148 118.700 -0.183 0.000 2.610 35 N HA 0.297 5.037 4.740 0.000 0.000 0.264 35 N C 0.168 175.620 175.510 -0.096 0.000 1.348 35 N CA -0.879 52.051 53.050 -0.200 0.000 0.819 35 N CB 0.345 38.745 38.487 -0.146 0.000 1.521 35 N HN -0.060 nan 8.380 nan 0.000 0.497 36 S N -0.586 115.076 115.700 -0.063 0.000 2.402 36 S HA -0.094 4.376 4.470 0.000 0.000 0.229 36 S C 1.457 176.044 174.600 -0.021 0.000 1.021 36 S CA 0.621 58.788 58.200 -0.054 0.000 0.974 36 S CB -0.224 62.971 63.200 -0.009 0.000 0.800 36 S HN 0.448 nan 8.310 nan 0.000 0.484 37 V N 1.692 121.637 119.914 0.051 0.000 2.719 37 V HA 0.007 4.127 4.120 0.000 0.000 0.252 37 V C 1.402 177.582 176.094 0.143 0.000 1.065 37 V CA 1.339 63.694 62.300 0.092 0.000 1.086 37 V CB -0.225 31.668 31.823 0.117 0.000 0.700 37 V HN 0.456 nan 8.190 nan 0.000 0.467 38 E N 0.369 120.661 120.200 0.154 0.000 2.465 38 E HA 0.071 4.421 4.350 0.000 0.000 0.195 38 E C 0.335 176.931 176.600 -0.006 0.000 1.028 38 E CA -0.282 56.274 56.400 0.259 0.000 0.899 38 E CB 0.180 30.052 29.700 0.286 0.000 1.032 38 E HN 0.669 nan 8.360 nan 0.000 0.468 39 K N 0.377 120.681 120.400 -0.160 0.000 2.448 39 K HA -0.081 4.239 4.320 0.000 0.000 0.278 39 K C -0.616 175.648 176.600 -0.559 0.000 1.009 39 K CA 0.042 56.031 56.287 -0.496 0.000 0.995 39 K CB 0.243 32.289 32.500 -0.756 0.000 0.917 39 K HN -0.026 nan 8.250 nan 0.000 0.481 40 Y N -0.884 119.349 120.300 -0.112 0.000 4.545 40 Y HA -0.227 4.323 4.550 0.000 0.000 0.306 40 Y C 0.870 176.611 175.900 -0.264 0.000 1.060 40 Y CA 1.142 59.161 58.100 -0.135 0.000 1.834 40 Y CB -2.200 36.214 38.460 -0.076 0.000 1.008 40 Y HN 0.926 nan 8.280 nan 0.000 0.436 41 G N 1.559 110.101 108.800 -0.430 0.000 2.432 41 G HA2 0.497 4.457 3.960 0.000 0.000 0.257 41 G HA3 0.497 4.457 3.960 0.000 0.000 0.257 41 G C -0.035 174.699 174.900 -0.278 0.000 1.238 41 G CA -0.328 44.264 45.100 -0.847 0.000 0.838 41 G HN 0.215 nan 8.290 nan 0.000 0.547 42 K N 0.345 120.678 120.400 -0.112 0.000 2.352 42 K HA 0.469 4.789 4.320 0.000 0.000 0.240 42 K C 0.149 176.818 176.600 0.114 0.000 1.017 42 K CA -0.672 55.601 56.287 -0.024 0.000 0.851 42 K CB 1.997 34.468 32.500 -0.049 0.000 1.261 42 K HN 0.580 nan 8.250 nan 0.000 0.451 43 c N 1.605 120.212 118.600 0.010 0.000 4.167 43 c HA -0.120 4.450 4.570 0.000 0.000 0.302 43 c C 0.654 175.176 174.090 0.721 0.000 1.384 43 c CA 0.362 56.867 56.329 0.292 0.000 2.041 43 c CB -2.119 40.650 42.510 0.431 0.000 1.303 43 c HN 0.884 nan 8.230 nan 0.000 0.718 44 G N 1.004 110.151 108.800 0.578 0.000 2.420 44 G HA2 0.584 4.544 3.960 0.000 0.000 0.284 44 G HA3 0.584 4.544 3.960 0.000 0.000 0.284 44 G C -0.625 174.684 174.900 0.682 0.000 1.177 44 G CA 0.118 45.529 45.100 0.517 0.000 0.841 44 G HN 1.596 nan 8.290 nan 0.000 0.527 45 W N 0.210 121.649 121.300 0.232 0.000 3.042 45 W HA 0.796 5.456 4.660 0.001 0.000 0.342 45 W C -0.624 175.855 176.519 -0.068 0.000 1.240 45 W CA -1.405 55.922 57.345 -0.029 0.000 1.166 45 W CB 1.269 30.387 29.460 -0.570 0.000 1.469 45 W HN 0.757 nan 8.180 nan 0.000 0.579 46 A N 1.213 123.989 122.820 -0.074 0.000 2.355 46 A HA 0.685 5.006 4.320 0.000 0.000 0.324 46 A C -1.329 176.050 177.584 -0.342 0.000 1.117 46 A CA -0.765 51.072 52.037 -0.333 0.000 0.785 46 A CB 1.729 20.381 19.000 -0.580 0.000 1.254 46 A HN 0.724 nan 8.150 nan 0.000 0.453 47 E N 1.373 121.350 120.200 -0.372 0.000 2.185 47 E HA 0.474 4.824 4.350 0.000 0.000 0.261 47 E C -1.891 174.505 176.600 -0.341 0.000 0.879 47 E CA -0.425 55.810 56.400 -0.274 0.000 0.756 47 E CB 0.854 30.561 29.700 0.013 0.000 1.152 47 E HN 0.567 nan 8.360 nan 0.000 0.416 48 Y N 2.405 122.674 120.300 -0.053 0.000 2.434 48 Y HA 0.252 4.802 4.550 0.000 0.000 0.341 48 Y C 0.111 175.969 175.900 -0.071 0.000 0.965 48 Y CA -0.870 57.124 58.100 -0.176 0.000 1.205 48 Y CB 1.622 39.805 38.460 -0.463 0.000 1.121 48 Y HN 0.260 nan 8.280 nan 0.000 0.507 49 T N 7.123 121.740 114.554 0.105 0.000 2.738 49 T HA 0.266 4.616 4.350 0.000 0.000 0.298 49 T C -2.611 172.135 174.700 0.075 0.000 0.962 49 T CA -1.622 60.522 62.100 0.073 0.000 0.972 49 T CB 0.659 69.557 68.868 0.050 0.000 0.928 49 T HN 0.245 nan 8.240 nan 0.000 0.474 50 P HA 0.234 nan 4.420 nan 0.000 0.276 50 P C -0.183 177.164 177.300 0.078 0.000 1.243 50 P CA -0.192 62.954 63.100 0.076 0.000 0.768 50 P CB 0.823 32.556 31.700 0.055 0.000 0.856 51 E N 2.394 122.665 120.200 0.118 0.000 2.869 51 E HA 0.270 4.620 4.350 0.000 0.000 0.207 51 E C 1.079 177.752 176.600 0.123 0.000 0.986 51 E CA -0.218 56.242 56.400 0.100 0.000 1.131 51 E CB 0.203 29.957 29.700 0.091 0.000 1.098 51 E HN 0.724 nan 8.360 nan 0.000 0.459 52 G N 2.893 111.786 108.800 0.156 0.000 3.031 52 G HA2 -0.468 3.492 3.960 0.000 0.000 0.289 52 G HA3 -0.468 3.492 3.960 0.000 0.000 0.289 52 G C 1.035 176.113 174.900 0.298 0.000 1.393 52 G CA 0.535 45.746 45.100 0.185 0.000 1.010 52 G HN 0.317 nan 8.290 nan 0.000 0.579 53 K N 1.024 121.540 120.400 0.193 0.000 2.103 53 K HA 0.135 4.455 4.320 0.000 0.000 0.207 53 K C 1.174 177.927 176.600 0.255 0.000 1.048 53 K CA 1.856 58.231 56.287 0.147 0.000 0.930 53 K CB -0.224 32.293 32.500 0.029 0.000 0.716 53 K HN 0.431 nan 8.250 nan 0.000 0.444 54 S N -1.005 114.883 115.700 0.313 0.000 2.715 54 S HA 0.541 5.011 4.470 0.000 0.000 0.307 54 S C -1.358 173.482 174.600 0.400 0.000 1.119 54 S CA -0.919 57.518 58.200 0.396 0.000 0.937 54 S CB 2.484 65.818 63.200 0.223 0.000 1.150 54 S HN -0.050 nan 8.310 nan 0.000 0.521 55 V N 1.506 121.632 119.914 0.353 0.000 2.841 55 V HA 0.416 4.537 4.120 0.000 0.000 0.310 55 V C -0.936 175.239 176.094 0.134 0.000 1.090 55 V CA -0.827 61.588 62.300 0.191 0.000 0.930 55 V CB 2.211 34.086 31.823 0.088 0.000 1.014 55 V HN 0.713 nan 8.190 nan 0.000 0.425 56 K N 2.922 123.384 120.400 0.104 0.000 2.258 56 K HA 0.588 4.909 4.320 0.000 0.000 0.284 56 K C -0.957 175.699 176.600 0.094 0.000 1.051 56 K CA -0.370 55.966 56.287 0.083 0.000 0.923 56 K CB 1.752 34.291 32.500 0.064 0.000 1.046 56 K HN 0.402 nan 8.250 nan 0.000 0.474 57 V N 2.302 122.262 119.914 0.076 0.000 2.427 57 V HA 0.216 4.336 4.120 0.000 0.000 0.286 57 V C -0.253 175.851 176.094 0.017 0.000 1.034 57 V CA -0.485 61.873 62.300 0.096 0.000 0.893 57 V CB 1.653 33.525 31.823 0.082 0.000 0.982 57 V HN 0.703 nan 8.190 nan 0.000 0.452 58 S N 4.275 119.957 115.700 -0.030 0.000 2.707 58 S HA 0.474 4.944 4.470 0.000 0.000 0.303 58 S C -0.498 174.008 174.600 -0.157 0.000 1.132 58 S CA -0.679 57.480 58.200 -0.068 0.000 1.046 58 S CB 0.786 64.011 63.200 0.042 0.000 1.004 58 S HN 0.853 nan 8.310 nan 0.000 0.483 59 N N 2.132 120.678 118.700 -0.257 0.000 2.408 59 N HA 0.545 5.285 4.740 0.000 0.000 0.280 59 N C -1.489 173.737 175.510 -0.472 0.000 1.002 59 N CA -0.398 52.468 53.050 -0.307 0.000 0.907 59 N CB 1.197 39.545 38.487 -0.231 0.000 1.161 59 N HN 0.470 nan 8.380 nan 0.000 0.488 60 Y N 0.627 120.531 120.300 -0.660 0.000 2.602 60 Y HA 0.466 5.017 4.550 0.000 0.000 0.342 60 Y C 0.334 175.905 175.900 -0.548 0.000 1.029 60 Y CA -0.748 56.902 58.100 -0.750 0.000 1.080 60 Y CB 1.701 39.180 38.460 -1.636 0.000 1.284 60 Y HN 0.537 nan 8.280 nan 0.000 0.485 61 H N -2.250 116.811 119.070 -0.015 0.000 2.948 61 H HA 0.816 5.372 4.556 0.000 0.000 0.315 61 H C -2.241 173.248 175.328 0.268 0.000 1.360 61 H CA -1.317 54.800 56.048 0.115 0.000 1.125 61 H CB 1.292 31.135 29.762 0.135 0.000 1.844 61 H HN 0.388 nan 8.280 nan 0.000 0.529 62 V N 2.034 122.263 119.914 0.524 0.000 2.531 62 V HA 0.366 4.486 4.120 0.000 0.000 0.301 62 V C -0.155 176.099 176.094 0.267 0.000 1.034 62 V CA -0.591 61.960 62.300 0.418 0.000 0.865 62 V CB 1.398 33.427 31.823 0.344 0.000 0.995 62 V HN 0.521 nan 8.190 nan 0.000 0.424 63 I N 4.543 125.326 120.570 0.356 0.000 2.411 63 I HA 0.487 4.657 4.170 0.000 0.000 0.284 63 I C 0.103 176.375 176.117 0.257 0.000 1.012 63 I CA -0.603 60.829 61.300 0.221 0.000 1.119 63 I CB 0.925 39.109 38.000 0.306 0.000 1.261 63 I HN 0.731 nan 8.210 nan 0.000 0.448 64 H N 4.805 123.971 119.070 0.160 0.000 2.677 64 H HA -0.187 4.369 4.556 0.000 0.000 0.321 64 H C 1.342 176.746 175.328 0.125 0.000 1.171 64 H CA 0.976 57.097 56.048 0.122 0.000 1.139 64 H CB -0.975 28.846 29.762 0.098 0.000 1.515 64 H HN 1.157 nan 8.280 nan 0.000 0.423 65 G N -0.147 108.751 108.800 0.164 0.000 2.184 65 G HA2 -0.339 3.621 3.960 0.000 0.000 0.264 65 G HA3 -0.339 3.621 3.960 0.000 0.000 0.264 65 G C 0.321 175.300 174.900 0.131 0.000 0.975 65 G CA 0.850 46.035 45.100 0.142 0.000 0.642 65 G HN 0.676 nan 8.290 nan 0.000 0.536 66 K N 0.646 121.136 120.400 0.151 0.000 2.221 66 K HA 0.577 4.897 4.320 0.000 0.000 0.258 66 K C -0.623 175.990 176.600 0.021 0.000 0.944 66 K CA -0.710 55.598 56.287 0.035 0.000 0.823 66 K CB 1.212 33.688 32.500 -0.040 0.000 1.113 66 K HN 0.195 nan 8.250 nan 0.000 0.431 67 E N 3.358 123.529 120.200 -0.047 0.000 2.166 67 E HA 0.242 4.592 4.350 0.000 0.000 0.275 67 E C -1.562 175.036 176.600 -0.004 0.000 0.941 67 E CA -0.674 55.811 56.400 0.142 0.000 0.784 67 E CB 0.811 30.658 29.700 0.244 0.000 1.115 67 E HN 0.453 nan 8.360 nan 0.000 0.399 68 Y N 3.128 123.585 120.300 0.262 0.000 2.524 68 Y HA 0.557 5.107 4.550 0.000 0.000 0.344 68 Y C -0.368 175.509 175.900 -0.037 0.000 1.012 68 Y CA -0.802 57.357 58.100 0.097 0.000 1.068 68 Y CB 1.489 39.989 38.460 0.067 0.000 1.249 68 Y HN 0.480 nan 8.280 nan 0.000 0.468 69 F N 0.290 120.112 119.950 -0.215 0.000 2.773 69 F HA 0.753 5.281 4.527 0.000 0.000 0.314 69 F C -2.286 173.288 175.800 -0.378 0.000 1.160 69 F CA -1.501 56.177 58.000 -0.537 0.000 0.920 69 F CB 1.235 39.519 39.000 -1.194 0.000 1.323 69 F HN 0.447 nan 8.300 nan 0.000 0.457 70 I N 0.890 121.261 120.570 -0.332 0.000 2.828 70 I HA 0.541 4.711 4.170 0.000 0.000 0.302 70 I C -1.592 174.453 176.117 -0.121 0.000 1.101 70 I CA -0.587 60.526 61.300 -0.312 0.000 1.031 70 I CB 2.484 40.311 38.000 -0.289 0.000 1.231 70 I HN 0.864 nan 8.210 nan 0.000 0.427 71 E N 3.739 123.878 120.200 -0.100 0.000 2.266 71 E HA 0.700 5.050 4.350 0.000 0.000 0.268 71 E C -0.698 175.865 176.600 -0.061 0.000 0.879 71 E CA -0.772 55.614 56.400 -0.024 0.000 0.762 71 E CB 2.466 32.201 29.700 0.058 0.000 1.199 71 E HN 0.796 nan 8.360 nan 0.000 0.422 72 G N 0.561 109.342 108.800 -0.032 0.000 2.753 72 G HA2 0.591 4.551 3.960 0.000 0.000 0.303 72 G HA3 0.591 4.551 3.960 0.000 0.000 0.303 72 G C -1.145 173.756 174.900 0.002 0.000 1.242 72 G CA -0.371 44.710 45.100 -0.031 0.000 0.810 72 G HN 0.342 nan 8.290 nan 0.000 0.515 73 T N -0.213 114.339 114.554 -0.004 0.000 3.032 73 T HA 0.694 5.044 4.350 0.000 0.000 0.312 73 T C -0.708 173.958 174.700 -0.057 0.000 1.078 73 T CA 0.238 62.372 62.100 0.056 0.000 1.028 73 T CB 1.520 70.483 68.868 0.158 0.000 1.091 73 T HN 1.310 nan 8.240 nan 0.000 0.457 74 A N 3.016 125.807 122.820 -0.050 0.000 2.365 74 A HA 0.992 5.313 4.320 0.000 0.000 0.318 74 A C -1.646 176.067 177.584 0.214 0.000 1.091 74 A CA -0.832 51.064 52.037 -0.236 0.000 0.763 74 A CB 0.990 19.730 19.000 -0.433 0.000 1.248 74 A HN 0.925 nan 8.150 nan 0.000 0.442 75 Y N -1.300 119.065 120.300 0.108 0.000 2.558 75 Y HA 0.653 5.203 4.550 0.000 0.000 0.333 75 Y C -3.290 172.482 175.900 -0.214 0.000 1.125 75 Y CA -2.906 55.163 58.100 -0.052 0.000 1.039 75 Y CB 0.589 39.033 38.460 -0.028 0.000 1.331 75 Y HN 0.411 nan 8.280 nan 0.000 0.456 76 P HA 0.058 nan 4.420 nan 0.000 0.269 76 P C 0.713 177.897 177.300 -0.194 0.000 1.209 76 P CA -0.215 62.644 63.100 -0.403 0.000 0.776 76 P CB 1.351 32.726 31.700 -0.541 0.000 0.876 77 V N 1.479 121.167 119.914 -0.377 0.000 2.548 77 V HA 0.012 4.132 4.120 0.000 0.000 0.249 77 V C 1.535 177.548 176.094 -0.135 0.000 1.055 77 V CA 2.596 64.595 62.300 -0.501 0.000 1.065 77 V CB -0.961 30.403 31.823 -0.766 0.000 0.681 77 V HN 0.868 nan 8.190 nan 0.000 0.462 78 G N -1.238 107.474 108.800 -0.147 0.000 3.385 78 G HA2 0.159 4.119 3.960 0.000 0.000 0.179 78 G HA3 0.159 4.119 3.960 0.000 0.000 0.179 78 G C -1.138 173.703 174.900 -0.099 0.000 1.433 78 G CA 0.129 45.180 45.100 -0.082 0.000 1.086 78 G HN 0.248 nan 8.290 nan 0.000 0.763 79 D N 1.265 121.615 120.400 -0.082 0.000 2.390 79 D HA 0.494 5.134 4.640 0.000 0.000 0.249 79 D C 0.998 177.252 176.300 -0.076 0.000 1.144 79 D CA 0.036 53.995 54.000 -0.067 0.000 0.880 79 D CB 1.139 41.916 40.800 -0.038 0.000 1.182 79 D HN 0.097 nan 8.370 nan 0.000 0.451 85 I N 1.616 122.210 120.570 0.040 0.000 2.342 85 I HA 0.164 4.334 4.170 0.000 0.000 0.291 85 I C 1.008 177.064 176.117 -0.100 0.000 1.010 85 I CA -0.130 61.158 61.300 -0.021 0.000 1.308 85 I CB 1.555 39.524 38.000 -0.053 0.000 1.400 85 I HN 0.186 nan 8.210 nan 0.000 0.488 86 G N 6.753 115.467 108.800 -0.143 0.000 3.325 86 G HA2 0.059 4.019 3.960 0.000 0.000 0.242 86 G HA3 0.059 4.019 3.960 0.000 0.000 0.242 86 G C 0.249 174.934 174.900 -0.359 0.000 1.120 86 G CA -0.119 44.762 45.100 -0.365 0.000 1.778 86 G HN 0.524 nan 8.290 nan 0.000 0.610 87 K N 0.562 120.775 120.400 -0.311 0.000 2.358 87 K HA 0.535 4.855 4.320 0.000 0.000 0.260 87 K C -0.828 175.570 176.600 -0.338 0.000 0.956 87 K CA -0.512 55.599 56.287 -0.293 0.000 0.834 87 K CB 2.237 34.580 32.500 -0.262 0.000 1.102 87 K HN 0.103 nan 8.250 nan 0.000 0.431 88 I N 2.750 123.166 120.570 -0.258 0.000 2.545 88 I HA 0.275 4.445 4.170 0.000 0.000 0.292 88 I C -0.763 175.229 176.117 -0.208 0.000 1.040 88 I CA -1.157 60.000 61.300 -0.238 0.000 1.068 88 I CB 1.164 39.094 38.000 -0.117 0.000 1.251 88 I HN 0.397 nan 8.210 nan 0.000 0.424 89 Y N 4.231 124.386 120.300 -0.242 0.000 2.377 89 Y HA 0.210 4.761 4.550 0.000 0.000 0.330 89 Y C 0.438 176.085 175.900 -0.422 0.000 1.108 89 Y CA 0.078 57.977 58.100 -0.334 0.000 1.308 89 Y CB 0.216 38.278 38.460 -0.664 0.000 1.216 89 Y HN 0.376 nan 8.280 nan 0.000 0.518 90 H N 3.619 122.602 119.070 -0.145 0.000 2.638 90 H HA 0.188 4.745 4.556 0.000 0.000 0.303 90 H C -0.506 174.726 175.328 -0.161 0.000 1.034 90 H CA -0.717 55.215 56.048 -0.194 0.000 1.225 90 H CB 1.234 30.849 29.762 -0.245 0.000 1.394 90 H HN 0.526 nan 8.280 nan 0.000 0.477 91 K N 5.743 126.064 120.400 -0.132 0.000 2.263 91 K HA 0.369 4.689 4.320 0.000 0.000 0.282 91 K C -1.177 175.397 176.600 -0.043 0.000 1.089 91 K CA -0.361 55.892 56.287 -0.057 0.000 0.907 91 K CB 0.217 32.724 32.500 0.013 0.000 1.148 91 K HN 0.471 nan 8.250 nan 0.000 0.470 92 L N 2.637 123.832 121.223 -0.046 0.000 2.393 92 L HA 0.526 4.866 4.340 0.000 0.000 0.260 92 L C -0.034 176.756 176.870 -0.133 0.000 1.002 92 L CA -0.719 54.054 54.840 -0.112 0.000 0.818 92 L CB 2.281 44.286 42.059 -0.090 0.000 1.369 92 L HN 0.675 nan 8.230 nan 0.000 0.412 93 T N -0.004 114.388 114.554 -0.271 0.000 2.770 93 T HA 0.690 5.040 4.350 0.000 0.000 0.283 93 T C -1.113 173.333 174.700 -0.424 0.000 0.988 93 T CA -0.234 61.733 62.100 -0.222 0.000 0.957 93 T CB 0.289 69.062 68.868 -0.159 0.000 0.930 93 T HN 0.330 nan 8.240 nan 0.000 0.443 94 Y N 0.936 121.221 120.300 -0.026 0.000 2.425 94 Y HA 0.505 5.055 4.550 0.000 0.000 0.344 94 Y C 1.096 176.996 175.900 0.000 0.000 0.969 94 Y CA -0.280 57.812 58.100 -0.012 0.000 1.052 94 Y CB 2.429 40.891 38.460 0.003 0.000 1.215 94 Y HN 0.994 nan 8.280 nan 0.000 0.451 95 G N 1.434 110.320 108.800 0.143 0.000 2.198 95 G HA2 -0.013 3.947 3.960 0.000 0.000 0.257 95 G HA3 -0.013 3.947 3.960 0.000 0.000 0.257 95 G C 0.901 175.832 174.900 0.051 0.000 1.042 95 G CA 0.483 45.639 45.100 0.092 0.000 0.791 95 G HN 1.863 nan 8.290 nan 0.000 0.502 96 G N -3.013 105.801 108.800 0.024 0.000 2.160 96 G HA2 0.053 4.013 3.960 0.000 0.000 0.251 96 G HA3 0.053 4.013 3.960 0.000 0.000 0.251 96 G C 0.210 175.113 174.900 0.007 0.000 1.008 96 G CA 0.622 45.724 45.100 0.003 0.000 0.724 96 G HN 1.802 nan 8.290 nan 0.000 0.514 97 V N 0.536 120.462 119.914 0.020 0.000 2.482 97 V HA 0.546 4.666 4.120 0.000 0.000 0.295 97 V C 0.262 176.370 176.094 0.024 0.000 1.026 97 V CA -0.440 61.876 62.300 0.028 0.000 0.856 97 V CB 1.879 33.733 31.823 0.052 0.000 1.001 97 V HN 0.286 nan 8.190 nan 0.000 0.424 98 T N 5.642 120.198 114.554 0.004 0.000 2.749 98 T HA 0.453 4.803 4.350 0.000 0.000 0.295 98 T C -0.090 174.617 174.700 0.011 0.000 0.936 98 T CA -0.424 61.672 62.100 -0.007 0.000 1.060 98 T CB 0.620 69.477 68.868 -0.019 0.000 0.904 98 T HN 0.592 nan 8.240 nan 0.000 0.500 99 K N 2.241 122.654 120.400 0.020 0.000 2.306 99 K HA 0.463 4.783 4.320 0.000 0.000 0.236 99 K C -0.387 176.209 176.600 -0.007 0.000 1.013 99 K CA -0.991 55.309 56.287 0.022 0.000 0.857 99 K CB 1.834 34.369 32.500 0.058 0.000 1.214 99 K HN 0.512 nan 8.250 nan 0.000 0.449 100 E N 1.886 122.073 120.200 -0.021 0.000 2.121 100 E HA 0.185 4.536 4.350 0.000 0.000 0.255 100 E C -1.020 175.647 176.600 0.111 0.000 0.906 100 E CA -0.480 55.890 56.400 -0.050 0.000 0.745 100 E CB 0.757 30.269 29.700 -0.313 0.000 1.155 100 E HN 0.302 nan 8.360 nan 0.000 0.424 101 N N 1.770 120.523 118.700 0.088 0.000 2.479 101 N HA 0.174 4.914 4.740 0.000 0.000 0.285 101 N C -0.461 175.141 175.510 0.154 0.000 1.075 101 N CA -0.302 52.787 53.050 0.065 0.000 0.967 101 N CB 2.080 40.374 38.487 -0.321 0.000 1.137 101 N HN 0.111 nan 8.380 nan 0.000 0.472 102 V N 3.278 123.329 119.914 0.228 0.000 2.432 102 V HA 0.184 4.304 4.120 0.000 0.000 0.271 102 V C -0.068 176.140 176.094 0.190 0.000 1.046 102 V CA -0.532 61.849 62.300 0.135 0.000 0.945 102 V CB -0.182 31.673 31.823 0.054 0.000 0.992 102 V HN 0.453 nan 8.190 nan 0.000 0.471 103 F N 5.909 125.830 119.950 -0.049 0.000 2.410 103 F HA 0.474 5.001 4.527 0.000 0.000 0.349 103 F C 0.472 176.216 175.800 -0.093 0.000 1.117 103 F CA -0.448 57.514 58.000 -0.064 0.000 1.104 103 F CB 0.773 39.659 39.000 -0.191 0.000 1.122 103 F HN 0.474 nan 8.300 nan 0.000 0.483 104 N N 5.716 124.120 118.700 -0.493 0.000 2.425 104 N HA 0.258 4.998 4.740 0.000 0.000 0.268 104 N C -1.258 173.875 175.510 -0.629 0.000 0.991 104 N CA -0.457 52.355 53.050 -0.397 0.000 0.931 104 N CB 2.327 40.740 38.487 -0.125 0.000 1.130 104 N HN 0.300 nan 8.380 nan 0.000 0.493 105 V N 4.237 123.847 119.914 -0.505 0.000 2.353 105 V HA 0.127 4.248 4.120 0.000 0.000 0.264 105 V C 1.590 177.526 176.094 -0.264 0.000 1.049 105 V CA -0.167 61.888 62.300 -0.409 0.000 0.896 105 V CB 0.661 32.243 31.823 -0.401 0.000 1.025 105 V HN 0.626 nan 8.190 nan 0.000 0.475 106 L N 2.890 123.959 121.223 -0.256 0.000 2.202 106 L HA 0.200 4.540 4.340 0.000 0.000 0.205 106 L C 1.062 177.708 176.870 -0.373 0.000 1.083 106 L CA 0.929 55.615 54.840 -0.257 0.000 0.790 106 L CB 0.294 42.207 42.059 -0.244 0.000 0.942 106 L HN 0.659 nan 8.230 nan 0.000 0.452 107 S N -1.400 114.075 115.700 -0.375 0.000 2.546 107 S HA 0.562 5.032 4.470 0.000 0.000 0.272 107 S C -0.797 173.740 174.600 -0.104 0.000 1.140 107 S CA -0.372 57.663 58.200 -0.277 0.000 0.920 107 S CB 1.973 64.850 63.200 -0.539 0.000 1.083 107 S HN 0.059 nan 8.310 nan 0.000 0.476 108 T N 1.363 115.821 114.554 -0.160 0.000 2.840 108 T HA 0.427 4.777 4.350 0.000 0.000 0.317 108 T C -1.124 173.318 174.700 -0.431 0.000 1.401 108 T CA -0.442 61.378 62.100 -0.467 0.000 1.028 108 T CB 1.416 70.192 68.868 -0.154 0.000 1.317 108 T HN 0.721 nan 8.240 nan 0.000 0.495 109 D N 1.579 121.612 120.400 -0.613 0.000 2.398 109 D HA 0.132 4.773 4.640 0.000 0.000 0.210 109 D C 0.452 176.686 176.300 -0.110 0.000 1.094 109 D CA -0.186 53.696 54.000 -0.198 0.000 0.839 109 D CB -0.178 40.609 40.800 -0.021 0.000 0.963 109 D HN 0.588 nan 8.370 nan 0.000 0.506 110 N N 0.416 119.032 118.700 -0.139 0.000 2.714 110 N HA -0.234 4.506 4.740 0.000 0.000 0.250 110 N C 0.539 176.031 175.510 -0.029 0.000 1.117 110 N CA 1.340 54.322 53.050 -0.113 0.000 0.719 110 N CB -0.755 37.643 38.487 -0.147 0.000 1.081 110 N HN 0.557 nan 8.380 nan 0.000 0.557 111 K N -0.586 119.829 120.400 0.026 0.000 2.889 111 K HA 0.164 4.484 4.320 0.000 0.000 0.209 111 K C 0.960 177.593 176.600 0.054 0.000 1.651 111 K CA 0.290 56.600 56.287 0.037 0.000 1.170 111 K CB 0.202 32.716 32.500 0.023 0.000 1.981 111 K HN 0.067 nan 8.250 nan 0.000 0.522 112 N N -1.035 117.725 118.700 0.100 0.000 2.545 112 N HA 0.090 4.830 4.740 0.000 0.000 0.190 112 N C -0.381 175.317 175.510 0.312 0.000 1.043 112 N CA 0.222 53.341 53.050 0.116 0.000 0.879 112 N CB 0.546 39.132 38.487 0.165 0.000 1.210 112 N HN 0.151 nan 8.380 nan 0.000 0.437 113 Y N -0.515 119.982 120.300 0.329 0.000 2.602 113 Y HA 0.774 5.324 4.550 0.000 0.000 0.342 113 Y C -1.407 174.748 175.900 0.425 0.000 1.029 113 Y CA -1.406 56.958 58.100 0.440 0.000 1.080 113 Y CB 1.270 39.899 38.460 0.281 0.000 1.284 113 Y HN -0.263 nan 8.280 nan 0.000 0.485 114 I N 3.041 123.879 120.570 0.446 0.000 2.610 114 I HA 0.358 4.528 4.170 0.000 0.000 0.289 114 I C -1.381 174.959 176.117 0.371 0.000 1.163 114 I CA -0.533 60.903 61.300 0.226 0.000 1.044 114 I CB 2.146 40.193 38.000 0.077 0.000 1.251 114 I HN 0.601 nan 8.210 nan 0.000 0.424 115 I N 5.352 126.078 120.570 0.260 0.000 2.339 115 I HA 0.611 4.781 4.170 0.000 0.000 0.290 115 I C 0.390 176.529 176.117 0.037 0.000 0.994 115 I CA -0.202 61.211 61.300 0.189 0.000 1.191 115 I CB 1.673 39.726 38.000 0.089 0.000 1.343 115 I HN 0.627 nan 8.210 nan 0.000 0.458 116 G N 4.881 113.748 108.800 0.111 0.000 2.574 116 G HA2 0.612 4.572 3.960 0.000 0.000 0.299 116 G HA3 0.612 4.572 3.960 0.000 0.000 0.299 116 G C -2.244 172.640 174.900 -0.027 0.000 1.298 116 G CA -0.420 44.497 45.100 -0.306 0.000 0.952 116 G HN 0.409 nan 8.290 nan 0.000 0.477 117 Y N 0.829 120.893 120.300 -0.393 0.000 2.433 117 Y HA 0.628 5.178 4.550 0.000 0.000 0.337 117 Y C -2.087 173.857 175.900 0.074 0.000 1.026 117 Y CA -1.516 56.539 58.100 -0.075 0.000 1.037 117 Y CB 2.044 40.431 38.460 -0.122 0.000 1.245 117 Y HN 0.697 nan 8.280 nan 0.000 0.443 118 Y N 6.145 126.214 120.300 -0.384 0.000 2.425 118 Y HA 0.637 5.187 4.550 0.000 0.000 0.344 118 Y C -1.616 173.961 175.900 -0.539 0.000 0.969 118 Y CA -1.756 56.145 58.100 -0.332 0.000 1.052 118 Y CB 1.458 39.946 38.460 0.045 0.000 1.215 118 Y HN 0.938 nan 8.280 nan 0.000 0.451 119 c N 8.150 126.138 118.600 -1.019 0.000 2.322 119 c HA 0.537 5.107 4.570 0.000 0.000 0.324 119 c C -0.852 172.875 174.090 -0.605 0.000 1.249 119 c CA -0.845 55.078 56.329 -0.677 0.000 1.453 119 c CB -0.556 41.758 42.510 -0.328 0.000 2.145 119 c HN 0.961 nan 8.230 nan 0.000 0.466 120 K N 5.062 125.241 120.400 -0.368 0.000 2.268 120 K HA 0.286 4.606 4.320 0.000 0.000 0.276 120 K C -1.240 175.466 176.600 0.178 0.000 1.080 120 K CA -0.368 55.858 56.287 -0.102 0.000 0.910 120 K CB 0.424 32.984 32.500 0.100 0.000 1.163 120 K HN 0.777 nan 8.250 nan 0.000 0.465 121 Y N 3.574 123.908 120.300 0.056 0.000 2.327 121 Y HA 0.136 4.686 4.550 0.000 0.000 0.336 121 Y C -0.321 175.636 175.900 0.095 0.000 1.035 121 Y CA -0.781 57.383 58.100 0.107 0.000 1.165 121 Y CB 0.935 39.435 38.460 0.067 0.000 1.181 121 Y HN 0.560 nan 8.280 nan 0.000 0.494 122 D N 5.752 125.849 120.400 -0.506 0.000 2.396 122 D HA 0.085 4.726 4.640 0.000 0.000 0.225 122 D C 0.304 176.110 176.300 -0.825 0.000 1.121 122 D CA 0.051 53.769 54.000 -0.471 0.000 0.853 122 D CB 0.909 41.550 40.800 -0.264 0.000 1.043 122 D HN 0.826 nan 8.370 nan 0.000 0.500 123 E N 2.114 121.986 120.200 -0.548 0.000 2.072 123 E HA -0.150 4.200 4.350 0.000 0.000 0.191 123 E C 0.765 177.266 176.600 -0.166 0.000 0.985 123 E CA 0.698 56.895 56.400 -0.338 0.000 0.801 123 E CB 0.331 30.028 29.700 -0.005 0.000 0.750 123 E HN 0.435 nan 8.360 nan 0.000 0.452 124 D N 1.095 121.416 120.400 -0.133 0.000 2.144 124 D HA -0.100 4.541 4.640 0.000 0.000 0.199 124 D C 1.264 177.512 176.300 -0.086 0.000 0.984 124 D CA 1.222 55.177 54.000 -0.076 0.000 0.834 124 D CB 0.012 40.777 40.800 -0.059 0.000 0.955 124 D HN 0.094 nan 8.370 nan 0.000 0.465 125 K N 0.222 120.541 120.400 -0.136 0.000 2.372 125 K HA 0.142 4.462 4.320 0.000 0.000 0.200 125 K C -0.169 176.379 176.600 -0.086 0.000 1.022 125 K CA -0.165 56.060 56.287 -0.104 0.000 1.125 125 K CB 0.621 33.052 32.500 -0.114 0.000 0.855 125 K HN -0.042 nan 8.250 nan 0.000 0.524 126 K N 0.807 121.137 120.400 -0.116 0.000 3.177 126 K HA -0.204 4.117 4.320 0.000 0.000 0.266 126 K C 0.049 176.706 176.600 0.095 0.000 0.937 126 K CA 0.498 56.800 56.287 0.024 0.000 0.702 126 K CB -1.696 30.872 32.500 0.113 0.000 1.365 126 K HN 0.461 nan 8.250 nan 0.000 0.466 127 G N 0.432 109.222 108.800 -0.017 0.000 2.680 127 G HA2 0.663 4.623 3.960 0.000 0.000 0.290 127 G HA3 0.663 4.623 3.960 0.000 0.000 0.290 127 G C -1.149 173.856 174.900 0.176 0.000 1.355 127 G CA -0.741 44.408 45.100 0.080 0.000 0.903 127 G HN 0.373 nan 8.290 nan 0.000 0.474 128 H N -1.342 117.851 119.070 0.204 0.000 2.851 128 H HA 0.564 5.120 4.556 0.000 0.000 0.372 128 H C -1.481 173.992 175.328 0.242 0.000 1.158 128 H CA -0.753 55.439 56.048 0.239 0.000 1.159 128 H CB 2.037 31.990 29.762 0.318 0.000 1.757 128 H HN 0.537 nan 8.280 nan 0.000 0.546 129 Q N 1.653 121.616 119.800 0.271 0.000 2.256 129 Q HA 0.233 4.573 4.340 0.000 0.000 0.257 129 Q C -1.225 174.898 176.000 0.205 0.000 0.936 129 Q CA -0.819 55.071 55.803 0.145 0.000 0.903 129 Q CB 1.276 30.081 28.738 0.110 0.000 1.263 129 Q HN 0.558 nan 8.270 nan 0.000 0.440 130 D N 2.984 123.461 120.400 0.128 0.000 2.198 130 D HA 0.321 4.961 4.640 0.000 0.000 0.245 130 D C -1.238 175.090 176.300 0.047 0.000 1.079 130 D CA 0.081 54.243 54.000 0.270 0.000 0.854 130 D CB 0.638 41.776 40.800 0.564 0.000 1.148 130 D HN 0.316 nan 8.370 nan 0.000 0.456 131 F N 1.164 120.996 119.950 -0.198 0.000 2.449 131 F HA 0.417 4.944 4.527 0.000 0.000 0.342 131 F C 0.056 175.493 175.800 -0.604 0.000 1.127 131 F CA -0.886 56.864 58.000 -0.418 0.000 0.975 131 F CB 1.563 40.377 39.000 -0.310 0.000 1.146 131 F HN -0.080 nan 8.300 nan 0.000 0.444 132 V N 3.213 122.708 119.914 -0.697 0.000 2.656 132 V HA 0.443 4.563 4.120 0.000 0.000 0.307 132 V C -1.087 174.671 176.094 -0.560 0.000 1.051 132 V CA -0.954 61.013 62.300 -0.555 0.000 0.893 132 V CB 2.245 33.541 31.823 -0.878 0.000 0.999 132 V HN 0.668 nan 8.190 nan 0.000 0.426 133 W N 3.032 124.408 121.300 0.127 0.000 2.785 133 W HA 0.650 5.310 4.660 0.000 0.000 0.333 133 W C -1.099 175.529 176.519 0.183 0.000 1.062 133 W CA -0.706 56.747 57.345 0.179 0.000 1.233 133 W CB 2.232 31.855 29.460 0.270 0.000 1.413 133 W HN 0.236 nan 8.180 nan 0.000 0.489 134 V N 5.252 125.387 119.914 0.369 0.000 2.334 134 V HA 0.390 4.510 4.120 0.000 0.000 0.281 134 V C -0.074 176.275 176.094 0.425 0.000 1.016 134 V CA -0.477 62.026 62.300 0.339 0.000 0.832 134 V CB 0.979 32.923 31.823 0.201 0.000 0.999 134 V HN 0.308 nan 8.190 nan 0.000 0.439 135 L N 3.958 125.475 121.223 0.490 0.000 2.346 135 L HA 0.835 5.175 4.340 0.000 0.000 0.274 135 L C -0.081 177.217 176.870 0.712 0.000 1.007 135 L CA -0.208 54.974 54.840 0.571 0.000 0.818 135 L CB 2.181 44.547 42.059 0.512 0.000 1.284 135 L HN 0.642 nan 8.230 nan 0.000 0.424 136 S N 0.546 116.665 115.700 0.698 0.000 2.537 136 S HA 0.414 4.885 4.470 0.000 0.000 0.270 136 S C 0.165 174.877 174.600 0.186 0.000 1.142 136 S CA -0.717 57.770 58.200 0.478 0.000 0.870 136 S CB 1.828 65.237 63.200 0.348 0.000 1.112 136 S HN 0.689 nan 8.310 nan 0.000 0.466 137 R N 1.074 121.463 120.500 -0.185 0.000 2.307 137 R HA 0.110 4.450 4.340 0.000 0.000 0.199 137 R C 0.351 176.666 176.300 0.024 0.000 1.000 137 R CA 0.634 56.529 56.100 -0.343 0.000 1.023 137 R CB 0.031 30.003 30.300 -0.546 0.000 0.908 137 R HN 0.657 nan 8.270 nan 0.000 0.473 138 S N -0.963 114.777 115.700 0.066 0.000 2.542 138 S HA 0.332 4.802 4.470 0.000 0.000 0.293 138 S C 0.322 174.807 174.600 -0.193 0.000 1.089 138 S CA -1.065 57.103 58.200 -0.053 0.000 0.961 138 S CB 2.640 65.796 63.200 -0.074 0.000 1.062 138 S HN -0.079 nan 8.310 nan 0.000 0.483 139 K N 0.407 120.440 120.400 -0.612 0.000 2.211 139 K HA 0.133 4.454 4.320 0.000 0.000 0.203 139 K C -0.082 176.315 176.600 -0.339 0.000 1.050 139 K CA 0.788 56.529 56.287 -0.909 0.000 0.945 139 K CB -0.032 31.702 32.500 -1.276 0.000 0.732 139 K HN 0.407 nan 8.250 nan 0.000 0.451 140 V N 2.003 121.811 119.914 -0.177 0.000 2.540 140 V HA 0.216 4.336 4.120 0.000 0.000 0.302 140 V C -0.559 175.543 176.094 0.014 0.000 1.035 140 V CA -0.821 61.466 62.300 -0.022 0.000 0.873 140 V CB 1.792 33.599 31.823 -0.026 0.000 0.992 140 V HN 0.108 nan 8.190 nan 0.000 0.428 141 L N 4.774 126.041 121.223 0.074 0.000 2.361 141 L HA 0.420 4.760 4.340 0.000 0.000 0.278 141 L C 0.403 177.298 176.870 0.042 0.000 1.113 141 L CA 0.705 55.590 54.840 0.076 0.000 0.849 141 L CB 0.924 43.044 42.059 0.102 0.000 1.155 141 L HN 0.638 nan 8.230 nan 0.000 0.452 142 T N 1.833 116.407 114.554 0.035 0.000 2.896 142 T HA 0.683 5.033 4.350 0.000 0.000 0.297 142 T C 0.237 174.954 174.700 0.029 0.000 1.108 142 T CA 0.391 62.504 62.100 0.022 0.000 1.004 142 T CB 1.884 70.757 68.868 0.008 0.000 1.159 142 T HN 0.970 nan 8.240 nan 0.000 0.499 143 G N 1.934 110.748 108.800 0.023 0.000 2.552 143 G HA2 -0.250 3.710 3.960 0.000 0.000 0.265 143 G HA3 -0.250 3.710 3.960 0.000 0.000 0.265 143 G C 0.722 175.644 174.900 0.037 0.000 1.234 143 G CA 0.797 45.914 45.100 0.028 0.000 0.944 143 G HN 0.784 nan 8.290 nan 0.000 0.568 144 E N 0.363 120.593 120.200 0.050 0.000 2.209 144 E HA -0.031 4.319 4.350 0.000 0.000 0.196 144 E C 2.895 179.541 176.600 0.077 0.000 0.993 144 E CA 1.382 57.821 56.400 0.065 0.000 0.819 144 E CB -0.238 29.510 29.700 0.081 0.000 0.745 144 E HN 0.732 nan 8.360 nan 0.000 0.477 145 A N 1.609 124.483 122.820 0.090 0.000 1.929 145 A HA -0.187 4.133 4.320 0.000 0.000 0.216 145 A C 2.057 179.596 177.584 -0.075 0.000 1.176 145 A CA 1.542 53.634 52.037 0.091 0.000 0.628 145 A CB -0.264 18.847 19.000 0.186 0.000 0.816 145 A HN 0.076 nan 8.150 nan 0.000 0.444 146 K N -0.318 120.075 120.400 -0.012 0.000 2.032 146 K HA -0.133 4.187 4.320 0.000 0.000 0.209 146 K C 1.880 178.464 176.600 -0.025 0.000 1.048 146 K CA 2.268 58.547 56.287 -0.013 0.000 0.927 146 K CB -0.635 31.873 32.500 0.014 0.000 0.712 146 K HN 0.359 nan 8.250 nan 0.000 0.441 147 T N 0.295 114.845 114.554 -0.007 0.000 2.788 147 T HA -0.102 4.248 4.350 0.000 0.000 0.268 147 T C 1.853 176.552 174.700 -0.001 0.000 1.044 147 T CA 1.284 63.387 62.100 0.006 0.000 1.139 147 T CB -0.357 68.526 68.868 0.024 0.000 0.867 147 T HN 0.435 nan 8.240 nan 0.000 0.454 148 A N 0.783 123.582 122.820 -0.034 0.000 1.930 148 A HA 0.078 4.398 4.320 0.000 0.000 0.215 148 A C 2.552 180.064 177.584 -0.119 0.000 1.176 148 A CA 0.794 52.815 52.037 -0.027 0.000 0.632 148 A CB -0.752 18.289 19.000 0.069 0.000 0.819 148 A HN 0.342 nan 8.150 nan 0.000 0.445 149 V N 0.275 119.993 119.914 -0.326 0.000 2.358 149 V HA -0.255 3.865 4.120 0.000 0.000 0.246 149 V C 2.403 178.514 176.094 0.028 0.000 1.047 149 V CA 2.224 64.395 62.300 -0.215 0.000 1.035 149 V CB -0.803 30.881 31.823 -0.232 0.000 0.658 149 V HN 0.609 nan 8.190 nan 0.000 0.452 150 E N 0.348 120.559 120.200 0.018 0.000 2.031 150 E HA -0.231 4.120 4.350 0.000 0.000 0.193 150 E C 2.063 178.687 176.600 0.041 0.000 0.994 150 E CA 1.669 58.096 56.400 0.046 0.000 0.800 150 E CB -0.283 29.433 29.700 0.028 0.000 0.752 150 E HN 0.692 nan 8.360 nan 0.000 0.447 151 N N -0.385 118.341 118.700 0.044 0.000 2.309 151 N HA -0.172 4.568 4.740 0.000 0.000 0.182 151 N C 1.750 177.280 175.510 0.034 0.000 1.018 151 N CA 0.499 53.572 53.050 0.038 0.000 0.876 151 N CB -0.087 38.432 38.487 0.052 0.000 0.972 151 N HN 0.172 nan 8.380 nan 0.000 0.434 152 Y N 1.452 121.763 120.300 0.020 0.000 2.133 152 Y HA -0.158 4.392 4.550 0.000 0.000 0.287 152 Y C 2.037 177.952 175.900 0.025 0.000 1.134 152 Y CA 1.093 59.213 58.100 0.033 0.000 1.133 152 Y CB -0.206 38.289 38.460 0.059 0.000 0.987 152 Y HN -0.051 nan 8.280 nan 0.000 0.502 153 L N 0.499 121.660 121.223 -0.102 0.000 2.127 153 L HA -0.229 4.111 4.340 0.000 0.000 0.211 153 L C 2.216 178.993 176.870 -0.154 0.000 1.089 153 L CA 1.545 56.319 54.840 -0.109 0.000 0.757 153 L CB -1.023 41.072 42.059 0.060 0.000 0.899 153 L HN 0.412 nan 8.230 nan 0.000 0.434 154 I N -1.468 119.031 120.570 -0.119 0.000 2.406 154 I HA -0.129 4.041 4.170 0.000 0.000 0.249 154 I C 2.222 178.257 176.117 -0.137 0.000 1.122 154 I CA 1.219 62.465 61.300 -0.091 0.000 1.431 154 I CB -0.590 37.381 38.000 -0.047 0.000 1.087 154 I HN 0.301 nan 8.210 nan 0.000 0.424 155 G N -0.467 108.213 108.800 -0.201 0.000 2.777 155 G HA2 -0.087 3.873 3.960 0.000 0.000 0.211 155 G HA3 -0.087 3.873 3.960 0.000 0.000 0.211 155 G C 0.791 175.532 174.900 -0.265 0.000 1.149 155 G CA -0.045 44.942 45.100 -0.188 0.000 0.785 155 G HN 0.270 nan 8.290 nan 0.000 0.536 156 S N 1.592 117.022 115.700 -0.450 0.000 2.516 156 S HA 0.254 4.724 4.470 0.000 0.000 0.282 156 S C -0.334 174.133 174.600 -0.222 0.000 1.286 156 S CA -0.958 56.957 58.200 -0.475 0.000 1.066 156 S CB 1.446 64.254 63.200 -0.653 0.000 0.884 156 S HN 0.115 nan 8.310 nan 0.000 0.491 157 P HA 0.004 nan 4.420 nan 0.000 0.225 157 P C 1.206 178.430 177.300 -0.127 0.000 1.156 157 P CA 0.538 63.568 63.100 -0.117 0.000 0.787 157 P CB 0.056 31.698 31.700 -0.097 0.000 0.802 158 V N -0.474 119.350 119.914 -0.151 0.000 2.436 158 V HA -0.014 4.106 4.120 0.000 0.000 0.240 158 V C 1.713 177.740 176.094 -0.113 0.000 1.040 158 V CA 0.846 63.018 62.300 -0.213 0.000 1.052 158 V CB -0.578 31.033 31.823 -0.353 0.000 0.707 158 V HN -0.139 nan 8.190 nan 0.000 0.469 162 S N 2.720 118.496 115.700 0.127 0.000 2.474 162 S HA -0.167 4.303 4.470 0.000 0.000 0.235 162 S C 1.454 176.143 174.600 0.148 0.000 0.997 162 S CA 0.766 59.057 58.200 0.151 0.000 0.949 162 S CB 0.113 63.384 63.200 0.119 0.000 0.766 162 S HN 0.380 nan 8.310 nan 0.000 0.517 163 Q N 1.045 120.903 119.800 0.096 0.000 2.444 163 Q HA 0.258 4.598 4.340 0.000 0.000 0.206 163 Q C 1.404 177.420 176.000 0.027 0.000 0.948 163 Q CA 0.759 56.599 55.803 0.062 0.000 0.946 163 Q CB -0.010 28.745 28.738 0.027 0.000 1.027 163 Q HN 0.611 nan 8.270 nan 0.000 0.513 164 K N -0.855 119.557 120.400 0.019 0.000 2.358 164 K HA 0.206 4.526 4.320 0.000 0.000 0.200 164 K C -0.289 176.301 176.600 -0.015 0.000 1.030 164 K CA -0.135 56.067 56.287 -0.143 0.000 1.097 164 K CB 0.678 32.868 32.500 -0.517 0.000 0.862 164 K HN 0.141 nan 8.250 nan 0.000 0.534 165 L N 2.122 123.445 121.223 0.167 0.000 2.416 165 L HA 0.096 4.437 4.340 0.000 0.000 0.272 165 L C -0.128 176.800 176.870 0.096 0.000 1.161 165 L CA -0.333 54.599 54.840 0.153 0.000 0.845 165 L CB 0.840 42.952 42.059 0.088 0.000 1.119 165 L HN -0.216 nan 8.230 nan 0.000 0.464 166 V N 3.657 123.591 119.914 0.034 0.000 2.409 166 V HA 0.268 4.388 4.120 0.000 0.000 0.291 166 V C -0.480 175.619 176.094 0.009 0.000 1.020 166 V CA -0.707 61.633 62.300 0.067 0.000 0.848 166 V CB 1.160 33.003 31.823 0.033 0.000 0.990 166 V HN 0.353 nan 8.190 nan 0.000 0.430 167 Y N 2.091 122.442 120.300 0.085 0.000 2.319 167 Y HA 0.297 4.847 4.550 0.000 0.000 0.328 167 Y C 1.281 177.215 175.900 0.056 0.000 1.133 167 Y CA 0.343 58.508 58.100 0.108 0.000 1.265 167 Y CB 1.072 39.596 38.460 0.107 0.000 1.218 167 Y HN 0.622 nan 8.280 nan 0.000 0.508 168 S N 1.656 117.436 115.700 0.133 0.000 2.593 168 S HA 0.022 4.492 4.470 0.000 0.000 0.269 168 S C -0.535 173.900 174.600 -0.277 0.000 1.334 168 S CA -0.670 57.450 58.200 -0.132 0.000 1.015 168 S CB 0.369 63.372 63.200 -0.329 0.000 0.912 168 S HN 0.543 nan 8.310 nan 0.000 0.541 169 D N 0.352 120.533 120.400 -0.366 0.000 2.317 169 D HA 0.290 4.930 4.640 0.000 0.000 0.234 169 D C -0.892 175.120 176.300 -0.480 0.000 1.112 169 D CA -0.405 53.432 54.000 -0.271 0.000 0.840 169 D CB 0.188 40.910 40.800 -0.130 0.000 1.078 169 D HN 0.327 nan 8.370 nan 0.000 0.486 170 F N 1.426 121.413 119.950 0.061 0.000 2.772 170 F HA 0.141 4.668 4.527 0.000 0.000 0.302 170 F C 1.071 176.855 175.800 -0.027 0.000 1.136 170 F CA -0.608 57.395 58.000 0.005 0.000 1.322 170 F CB -0.136 38.804 39.000 -0.100 0.000 0.967 170 F HN 0.141 nan 8.300 nan 0.000 0.513 171 S N -1.104 114.646 115.700 0.082 0.000 2.576 171 S HA 0.102 4.572 4.470 0.000 0.000 0.276 171 S C 1.265 175.899 174.600 0.057 0.000 1.339 171 S CA -0.533 57.701 58.200 0.056 0.000 1.039 171 S CB 1.184 64.402 63.200 0.031 0.000 0.902 171 S HN 0.271 nan 8.310 nan 0.000 0.516 172 E N 2.437 122.660 120.200 0.039 0.000 2.136 172 E HA -0.203 4.147 4.350 0.000 0.000 0.202 172 E C 2.209 178.837 176.600 0.047 0.000 1.019 172 E CA 2.041 58.463 56.400 0.035 0.000 0.819 172 E CB -0.877 28.835 29.700 0.020 0.000 0.739 172 E HN 0.838 nan 8.360 nan 0.000 0.458 173 A N 0.636 123.480 122.820 0.040 0.000 1.898 173 A HA 0.021 4.341 4.320 0.000 0.000 0.216 173 A C 2.345 179.953 177.584 0.041 0.000 1.181 173 A CA 1.755 53.815 52.037 0.039 0.000 0.620 173 A CB -0.722 18.296 19.000 0.030 0.000 0.819 173 A HN 0.294 nan 8.150 nan 0.000 0.442 174 A N -1.578 121.264 122.820 0.037 0.000 2.014 174 A HA -0.074 4.246 4.320 0.000 0.000 0.218 174 A C 2.004 179.649 177.584 0.101 0.000 1.163 174 A CA 1.530 53.586 52.037 0.031 0.000 0.652 174 A CB -0.853 18.150 19.000 0.006 0.000 0.808 174 A HN 0.569 nan 8.150 nan 0.000 0.449 175 c N -0.419 118.259 118.600 0.130 0.000 2.696 175 c HA 0.207 4.777 4.570 0.000 0.000 0.264 175 c C 1.195 175.384 174.090 0.165 0.000 1.288 175 c CA -0.497 55.954 56.329 0.204 0.000 1.717 175 c CB -1.324 41.306 42.510 0.200 0.000 1.893 175 c HN 0.508 nan 8.230 nan 0.000 0.577 176 K N 2.092 122.561 120.400 0.116 0.000 2.402 176 K HA 0.267 4.587 4.320 0.000 0.000 0.285 176 K C -0.939 175.729 176.600 0.115 0.000 1.054 176 K CA 0.408 56.752 56.287 0.096 0.000 1.001 176 K CB 0.342 32.885 32.500 0.072 0.000 0.946 176 K HN 0.100 nan 8.250 nan 0.000 0.473 177 V N 5.992 125.973 119.914 0.112 0.000 2.555 177 V HA 0.296 4.416 4.120 0.000 0.000 0.302 177 V C 0.031 176.174 176.094 0.082 0.000 1.038 177 V CA -0.937 61.433 62.300 0.116 0.000 0.887 177 V CB 1.525 33.433 31.823 0.143 0.000 0.991 177 V HN 0.996 nan 8.190 nan 0.000 0.434 178 N N 0.000 118.746 118.700 0.076 0.000 1.763 178 N HA 0.000 4.740 4.740 0.000 0.000 0.220 178 N CA 0.000 53.084 53.050 0.057 0.000 0.885 178 N CB 0.000 38.518 38.487 0.052 0.000 1.341 178 N HN 0.000 nan 8.380 nan 0.000 0.667