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 3kif_1_I DATA FIRST_RESID 10 DATA SEQUENCE DSDNWMGRAK EIGNGGWDQF QFLFFDPNGY LYAVSNDKLY KASPPQSDTD DATA SEQUENCE NWIARATEIG SGGWSGFKFL FFHPNGYLYA VRGQRFYKAL PPVS 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 10 D HA 0.000 nan 4.640 nan 0.000 0.175 10 D C 0.000 176.365 176.300 0.108 0.000 2.045 10 D CA 0.000 54.040 54.000 0.067 0.000 0.868 10 D CB 0.000 40.840 40.800 0.067 0.000 0.688 11 S N 0.243 115.993 115.700 0.083 0.000 2.382 11 S HA -0.213 4.257 4.470 0.000 0.000 0.228 11 S C 1.284 175.992 174.600 0.180 0.000 1.027 11 S CA 1.748 60.017 58.200 0.116 0.000 0.991 11 S CB -0.119 63.116 63.200 0.058 0.000 0.823 11 S HN 0.161 nan 8.310 nan 0.000 0.469 12 D N 1.609 122.080 120.400 0.118 0.000 2.103 12 D HA -0.055 4.585 4.640 0.000 0.000 0.199 12 D C 1.988 178.346 176.300 0.097 0.000 0.978 12 D CA 1.182 55.241 54.000 0.099 0.000 0.829 12 D CB -0.884 39.952 40.800 0.060 0.000 0.981 12 D HN 0.550 nan 8.370 nan 0.000 0.464 13 N N 0.376 119.135 118.700 0.097 0.000 2.037 13 N HA -0.227 4.513 4.740 0.000 0.000 0.196 13 N C 1.762 177.338 175.510 0.112 0.000 1.034 13 N CA 1.550 54.650 53.050 0.085 0.000 0.861 13 N CB -0.767 37.765 38.487 0.076 0.000 1.039 13 N HN 0.336 nan 8.380 nan 0.000 0.427 14 W N 0.889 122.186 121.300 -0.005 0.000 2.335 14 W HA -0.035 4.625 4.660 0.000 0.000 0.311 14 W C 2.615 179.128 176.519 -0.010 0.000 1.213 14 W CA 1.978 59.319 57.345 -0.007 0.000 1.274 14 W CB -0.436 29.021 29.460 -0.006 0.000 1.148 14 W HN 0.082 nan 8.180 nan 0.000 0.498 15 M N 0.193 119.885 119.600 0.154 0.000 2.082 15 M HA -0.175 4.305 4.480 0.000 0.000 0.258 15 M C 2.299 178.497 176.300 -0.170 0.000 1.069 15 M CA 2.174 57.436 55.300 -0.063 0.000 1.102 15 M CB -1.281 31.382 32.600 0.105 0.000 1.336 15 M HN 0.245 nan 8.290 nan 0.000 0.404 16 G N -0.191 108.560 108.800 -0.082 0.000 2.462 16 G HA2 -0.200 3.760 3.960 0.000 0.000 0.220 16 G HA3 -0.200 3.760 3.960 0.000 0.000 0.220 16 G C 1.466 176.284 174.900 -0.136 0.000 1.121 16 G CA 0.601 45.651 45.100 -0.083 0.000 0.758 16 G HN 0.446 nan 8.290 nan 0.000 0.559 17 R N -0.053 120.321 120.500 -0.211 0.000 2.468 17 R HA 0.453 4.793 4.340 0.000 0.000 0.280 17 R C 0.565 176.656 176.300 -0.348 0.000 0.963 17 R CA 0.102 56.064 56.100 -0.229 0.000 1.083 17 R CB 0.689 30.879 30.300 -0.183 0.000 1.200 17 R HN 0.287 nan 8.270 nan 0.000 0.541 18 A N 1.393 123.934 122.820 -0.466 0.000 2.281 18 A HA 0.341 4.661 4.320 0.000 0.000 0.329 18 A C -0.389 177.005 177.584 -0.316 0.000 1.122 18 A CA -0.562 51.141 52.037 -0.556 0.000 0.850 18 A CB 0.836 19.281 19.000 -0.925 0.000 1.207 18 A HN 0.068 nan 8.150 nan 0.000 0.495 19 K N 1.014 121.268 120.400 -0.243 0.000 2.383 19 K HA 0.066 4.386 4.320 0.000 0.000 0.286 19 K C -0.002 176.502 176.600 -0.161 0.000 1.051 19 K CA 0.119 56.310 56.287 -0.160 0.000 0.974 19 K CB 0.222 32.656 32.500 -0.111 0.000 0.968 19 K HN 0.747 nan 8.250 nan 0.000 0.475 20 E N 4.975 125.098 120.200 -0.127 0.000 2.383 20 E HA -0.049 4.301 4.350 0.000 0.000 0.257 20 E C 0.523 177.069 176.600 -0.090 0.000 1.079 20 E CA 0.049 56.386 56.400 -0.103 0.000 0.934 20 E CB 0.234 29.896 29.700 -0.064 0.000 0.978 20 E HN 0.645 nan 8.360 nan 0.000 0.462 21 I N 1.527 122.019 120.570 -0.130 0.000 4.082 21 I HA 0.481 4.651 4.170 0.000 0.000 0.337 21 I C 0.603 176.646 176.117 -0.123 0.000 1.352 21 I CA -0.515 60.714 61.300 -0.119 0.000 1.097 21 I CB 0.941 38.847 38.000 -0.156 0.000 1.048 21 I HN 0.366 nan 8.210 nan 0.000 0.393 22 G N 0.458 109.171 108.800 -0.146 0.000 2.704 22 G HA2 0.295 4.255 3.960 0.000 0.000 0.293 22 G HA3 0.295 4.255 3.960 0.000 0.000 0.293 22 G C -0.939 174.066 174.900 0.175 0.000 1.421 22 G CA -0.502 44.623 45.100 0.041 0.000 0.870 22 G HN 0.062 nan 8.290 nan 0.000 0.492 23 N N -1.124 117.811 118.700 0.391 0.000 2.516 23 N HA 0.385 5.125 4.740 0.000 0.000 0.197 23 N C 0.753 176.415 175.510 0.254 0.000 1.064 23 N CA 0.443 53.642 53.050 0.249 0.000 0.866 23 N CB 0.955 39.544 38.487 0.171 0.000 1.255 23 N HN 0.841 nan 8.380 nan 0.000 0.447 24 G N -2.371 106.607 108.800 0.297 0.000 2.601 24 G HA2 0.451 4.411 3.960 0.000 0.000 0.291 24 G HA3 0.451 4.411 3.960 0.000 0.000 0.291 24 G C 0.111 174.999 174.900 -0.020 0.000 1.456 24 G CA -0.025 45.167 45.100 0.154 0.000 0.804 24 G HN 0.255 nan 8.290 nan 0.000 0.499 25 G N -1.083 107.665 108.800 -0.087 0.000 2.268 25 G HA2 -0.323 3.637 3.960 0.000 0.000 0.240 25 G HA3 -0.323 3.637 3.960 0.000 0.000 0.240 25 G C 1.171 175.867 174.900 -0.339 0.000 1.010 25 G CA 1.023 45.949 45.100 -0.290 0.000 0.618 25 G HN 0.854 nan 8.290 nan 0.000 0.516 26 W N 2.292 123.616 121.300 0.040 0.000 2.421 26 W HA 0.165 4.825 4.660 0.000 0.000 0.270 26 W C 2.172 178.770 176.519 0.131 0.000 1.233 26 W CA 1.153 58.605 57.345 0.179 0.000 1.226 26 W CB -0.011 29.554 29.460 0.175 0.000 1.121 26 W HN 0.508 nan 8.180 nan 0.000 0.579 27 D N -0.279 120.228 120.400 0.178 0.000 2.349 27 D HA -0.127 4.513 4.640 0.000 0.000 0.224 27 D C 1.300 177.597 176.300 -0.005 0.000 1.029 27 D CA 0.624 54.691 54.000 0.112 0.000 0.879 27 D CB -0.672 40.174 40.800 0.077 0.000 0.906 27 D HN 0.264 nan 8.370 nan 0.000 0.528 28 Q N -0.198 119.481 119.800 -0.202 0.000 2.360 28 Q HA 0.083 4.423 4.340 0.000 0.000 0.202 28 Q C -0.217 175.637 176.000 -0.243 0.000 0.915 28 Q CA -0.045 55.594 55.803 -0.272 0.000 0.943 28 Q CB -0.046 28.441 28.738 -0.418 0.000 1.064 28 Q HN 0.267 nan 8.270 nan 0.000 0.511 29 F N 1.988 121.993 119.950 0.091 0.000 2.438 29 F HA 0.104 4.631 4.527 0.000 0.000 0.356 29 F C 1.745 177.609 175.800 0.106 0.000 1.099 29 F CA -0.351 57.735 58.000 0.143 0.000 1.185 29 F CB 0.830 39.948 39.000 0.197 0.000 1.115 29 F HN 0.022 nan 8.300 nan 0.000 0.526 30 Q N 2.423 122.397 119.800 0.291 0.000 2.137 30 Q HA 0.048 4.388 4.340 0.000 0.000 0.198 30 Q C -0.574 175.337 176.000 -0.148 0.000 0.960 30 Q CA 1.215 57.037 55.803 0.032 0.000 0.847 30 Q CB 0.290 29.044 28.738 0.026 0.000 0.915 30 Q HN 0.496 nan 8.270 nan 0.000 0.448 31 F N -0.303 119.874 119.950 0.378 0.000 2.588 31 F HA 0.543 5.070 4.527 0.000 0.000 0.314 31 F C -1.022 175.042 175.800 0.440 0.000 1.069 31 F CA -1.093 57.141 58.000 0.389 0.000 0.931 31 F CB 2.155 41.414 39.000 0.432 0.000 1.260 31 F HN -0.053 nan 8.300 nan 0.000 0.465 32 L N 5.008 126.644 121.223 0.688 0.000 2.752 32 L HA 0.589 4.929 4.340 0.000 0.000 0.257 32 L C -1.857 175.237 176.870 0.373 0.000 0.968 32 L CA -0.288 54.763 54.840 0.352 0.000 0.953 32 L CB 0.819 42.967 42.059 0.149 0.000 1.286 32 L HN 0.472 nan 8.230 nan 0.000 0.443 33 F N 1.964 121.904 119.950 -0.017 0.000 2.741 33 F HA 0.756 5.283 4.527 -0.000 0.000 0.313 33 F C -1.678 174.063 175.800 -0.098 0.000 1.153 33 F CA -1.549 56.432 58.000 -0.031 0.000 0.931 33 F CB 0.741 39.852 39.000 0.186 0.000 1.335 33 F HN 0.088 nan 8.300 nan 0.000 0.460 34 F N 1.306 121.417 119.950 0.268 0.000 2.399 34 F HA 0.464 4.991 4.527 0.000 0.000 0.328 34 F C 0.339 176.212 175.800 0.123 0.000 1.084 34 F CA -0.377 57.715 58.000 0.154 0.000 1.053 34 F CB 1.015 40.079 39.000 0.105 0.000 1.209 34 F HN 0.657 nan 8.300 nan 0.000 0.502 35 D N 1.117 121.582 120.400 0.109 0.000 2.437 35 D HA 0.310 4.950 4.640 0.000 0.000 0.259 35 D C -2.279 173.958 176.300 -0.105 0.000 1.118 35 D CA -2.245 51.453 54.000 -0.503 0.000 1.017 35 D CB 0.256 40.345 40.800 -1.185 0.000 1.120 35 D HN 0.108 nan 8.370 nan 0.000 0.541 36 P HA -0.078 nan 4.420 nan 0.000 0.220 36 P C 0.215 177.484 177.300 -0.053 0.000 1.144 36 P CA 1.291 64.380 63.100 -0.018 0.000 0.800 36 P CB 0.024 31.740 31.700 0.026 0.000 0.772 37 N N -2.353 116.301 118.700 -0.076 0.000 2.299 37 N HA 0.204 4.944 4.740 0.000 0.000 0.187 37 N C 1.084 176.444 175.510 -0.251 0.000 1.099 37 N CA 0.749 53.714 53.050 -0.142 0.000 0.867 37 N CB 0.164 38.575 38.487 -0.126 0.000 0.974 37 N HN 0.070 nan 8.380 nan 0.000 0.477 38 G N -0.665 108.037 108.800 -0.163 0.000 2.163 38 G HA2 -0.264 3.696 3.960 0.000 0.000 0.213 38 G HA3 -0.264 3.696 3.960 0.000 0.000 0.213 38 G C -0.528 174.372 174.900 0.001 0.000 0.991 38 G CA -0.545 44.447 45.100 -0.180 0.000 0.653 38 G HN 0.201 nan 8.290 nan 0.000 0.518 39 Y N -0.478 119.936 120.300 0.189 0.000 2.411 39 Y HA 0.531 5.081 4.550 0.000 0.000 0.333 39 Y C 0.749 176.819 175.900 0.285 0.000 1.186 39 Y CA -0.567 57.640 58.100 0.179 0.000 1.381 39 Y CB 0.931 39.415 38.460 0.039 0.000 1.273 39 Y HN 0.250 nan 8.280 nan 0.000 0.546 40 L N 4.350 125.772 121.223 0.331 0.000 2.275 40 L HA 0.431 4.772 4.340 0.000 0.000 0.288 40 L C -1.556 175.291 176.870 -0.039 0.000 1.046 40 L CA -0.594 54.240 54.840 -0.010 0.000 0.805 40 L CB 0.009 41.978 42.059 -0.151 0.000 1.193 40 L HN 0.426 nan 8.230 nan 0.000 0.426 41 Y N 3.754 123.839 120.300 -0.359 0.000 2.457 41 Y HA 0.839 5.389 4.550 0.000 0.000 0.333 41 Y C 0.225 175.941 175.900 -0.306 0.000 1.119 41 Y CA -0.348 57.535 58.100 -0.363 0.000 1.143 41 Y CB 2.042 40.023 38.460 -0.800 0.000 1.230 41 Y HN 0.751 nan 8.280 nan 0.000 0.469 42 A N 1.038 123.943 122.820 0.142 0.000 2.589 42 A HA 0.769 5.089 4.320 0.000 0.000 0.296 42 A C -2.094 175.774 177.584 0.475 0.000 1.062 42 A CA -0.666 51.480 52.037 0.182 0.000 0.686 42 A CB 1.078 19.897 19.000 -0.302 0.000 1.282 42 A HN 0.438 nan 8.150 nan 0.000 0.404 43 V N 1.931 122.228 119.914 0.638 0.000 2.540 43 V HA 0.848 4.968 4.120 0.000 0.000 0.302 43 V C 0.040 176.551 176.094 0.695 0.000 1.035 43 V CA 0.137 62.839 62.300 0.669 0.000 0.873 43 V CB 1.482 33.752 31.823 0.744 0.000 0.992 43 V HN 1.520 nan 8.190 nan 0.000 0.428 44 S N 2.524 118.573 115.700 0.582 0.000 2.588 44 S HA 0.636 5.106 4.470 0.000 0.000 0.269 44 S C -0.422 174.368 174.600 0.317 0.000 1.157 44 S CA -0.748 57.665 58.200 0.356 0.000 0.824 44 S CB 1.487 64.779 63.200 0.154 0.000 1.126 44 S HN 0.760 nan 8.310 nan 0.000 0.464 45 N N 0.846 119.660 118.700 0.190 0.000 1.152 45 N HA -0.268 4.472 4.740 0.000 0.000 0.106 45 N C -0.331 175.314 175.510 0.225 0.000 0.699 45 N CA 1.996 55.148 53.050 0.171 0.000 0.823 45 N CB -0.571 38.004 38.487 0.148 0.000 1.072 45 N HN 0.959 nan 8.380 nan 0.000 0.686 46 D N 0.664 121.190 120.400 0.211 0.000 2.561 46 D HA 0.266 4.906 4.640 0.000 0.000 0.232 46 D C -0.948 175.573 176.300 0.368 0.000 1.198 46 D CA 0.239 54.386 54.000 0.245 0.000 0.826 46 D CB 0.004 40.896 40.800 0.153 0.000 0.992 46 D HN 0.203 nan 8.370 nan 0.000 0.490 47 K N -0.259 120.347 120.400 0.343 0.000 2.328 47 K HA 0.516 4.836 4.320 0.000 0.000 0.246 47 K C -1.354 175.252 176.600 0.009 0.000 0.955 47 K CA -1.109 55.276 56.287 0.163 0.000 0.817 47 K CB 2.383 34.890 32.500 0.011 0.000 1.208 47 K HN -0.067 nan 8.250 nan 0.000 0.432 48 L N 2.898 123.847 121.223 -0.457 0.000 2.305 48 L HA 0.446 4.786 4.340 0.000 0.000 0.284 48 L C -1.695 174.789 176.870 -0.643 0.000 1.013 48 L CA -0.224 54.302 54.840 -0.523 0.000 0.819 48 L CB 0.477 41.915 42.059 -1.035 0.000 1.227 48 L HN 0.492 nan 8.230 nan 0.000 0.417 49 Y N 3.774 124.034 120.300 -0.068 0.000 2.487 49 Y HA 0.624 5.174 4.550 0.000 0.000 0.337 49 Y C -0.114 175.661 175.900 -0.208 0.000 1.076 49 Y CA -0.662 57.356 58.100 -0.138 0.000 1.115 49 Y CB 1.757 40.164 38.460 -0.088 0.000 1.235 49 Y HN 0.448 nan 8.280 nan 0.000 0.468 50 K N 1.901 122.176 120.400 -0.208 0.000 2.535 50 K HA 0.887 5.207 4.320 0.000 0.000 0.250 50 K C -1.841 174.583 176.600 -0.293 0.000 0.948 50 K CA -0.415 55.617 56.287 -0.424 0.000 0.796 50 K CB 1.430 33.471 32.500 -0.764 0.000 1.216 50 K HN 0.849 nan 8.250 nan 0.000 0.432 51 A N 1.707 124.512 122.820 -0.025 0.000 2.557 51 A HA 0.551 4.871 4.320 0.000 0.000 0.292 51 A C -1.172 176.683 177.584 0.451 0.000 1.139 51 A CA -0.816 51.255 52.037 0.057 0.000 0.665 51 A CB 0.981 19.835 19.000 -0.243 0.000 1.285 51 A HN 0.720 nan 8.150 nan 0.000 0.433 52 S N 1.627 117.586 115.700 0.432 0.000 2.562 52 S HA 0.484 4.954 4.470 0.000 0.000 0.281 52 S C -2.294 172.594 174.600 0.480 0.000 1.333 52 S CA -0.753 57.693 58.200 0.409 0.000 1.052 52 S CB -0.126 63.235 63.200 0.268 0.000 0.884 52 S HN 0.598 nan 8.310 nan 0.000 0.506 53 P HA 0.214 nan 4.420 nan 0.000 0.270 53 P C -2.496 174.927 177.300 0.206 0.000 1.227 53 P CA -1.113 62.108 63.100 0.202 0.000 0.788 53 P CB -0.818 31.008 31.700 0.211 0.000 0.926 54 P HA 0.206 nan 4.420 nan 0.000 0.278 54 P C -0.064 177.275 177.300 0.065 0.000 1.266 54 P CA -0.029 63.172 63.100 0.169 0.000 0.807 54 P CB 0.849 32.652 31.700 0.172 0.000 1.094 55 Q N -1.141 118.703 119.800 0.072 0.000 2.113 55 Q HA 0.233 4.573 4.340 0.000 0.000 0.225 55 Q C 0.204 176.213 176.000 0.015 0.000 0.786 55 Q CA -0.097 55.721 55.803 0.025 0.000 0.989 55 Q CB 0.688 29.441 28.738 0.025 0.000 1.174 55 Q HN 0.599 nan 8.270 nan 0.000 0.470 56 S N -0.550 115.175 115.700 0.041 0.000 2.615 56 S HA 0.214 4.684 4.470 0.000 0.000 0.269 56 S C -0.859 173.786 174.600 0.074 0.000 1.161 56 S CA -0.599 57.622 58.200 0.034 0.000 0.817 56 S CB 1.132 64.349 63.200 0.029 0.000 1.131 56 S HN -0.012 nan 8.310 nan 0.000 0.467 57 D N 1.201 121.643 120.400 0.071 0.000 2.384 57 D HA -0.010 4.630 4.640 0.000 0.000 0.222 57 D C 1.759 178.126 176.300 0.112 0.000 0.976 57 D CA 1.455 55.521 54.000 0.111 0.000 0.915 57 D CB -0.312 40.540 40.800 0.086 0.000 0.896 57 D HN 0.775 nan 8.370 nan 0.000 0.523 58 T N -2.668 111.938 114.554 0.088 0.000 3.113 58 T HA -0.081 4.269 4.350 0.000 0.000 0.256 58 T C 0.620 175.378 174.700 0.096 0.000 1.131 58 T CA -0.176 61.971 62.100 0.077 0.000 1.074 58 T CB 0.046 68.946 68.868 0.054 0.000 0.944 58 T HN -0.128 nan 8.240 nan 0.000 0.516 59 D N 2.521 123.000 120.400 0.132 0.000 2.347 59 D HA 0.175 4.815 4.640 0.000 0.000 0.235 59 D C -0.668 175.761 176.300 0.214 0.000 1.149 59 D CA -0.474 53.624 54.000 0.163 0.000 0.850 59 D CB 0.410 41.325 40.800 0.191 0.000 1.061 59 D HN 0.134 nan 8.370 nan 0.000 0.487 60 N N 4.386 123.179 118.700 0.156 0.000 2.555 60 N HA 0.003 4.743 4.740 0.000 0.000 0.244 60 N C 0.582 176.190 175.510 0.163 0.000 1.114 60 N CA -0.407 52.730 53.050 0.145 0.000 0.963 60 N CB -0.043 38.480 38.487 0.061 0.000 1.276 60 N HN 0.593 nan 8.380 nan 0.000 0.510 61 W N 4.674 126.023 121.300 0.081 0.000 2.407 61 W HA -0.047 4.613 4.660 -0.000 0.000 0.305 61 W C 1.708 178.207 176.519 -0.033 0.000 1.196 61 W CA 0.609 58.003 57.345 0.081 0.000 1.311 61 W CB -0.182 29.433 29.460 0.258 0.000 1.135 61 W HN 0.543 nan 8.180 nan 0.000 0.514 62 I N 1.378 121.983 120.570 0.057 0.000 2.335 62 I HA -0.216 3.954 4.170 0.000 0.000 0.251 62 I C 2.337 178.254 176.117 -0.332 0.000 1.129 62 I CA 2.158 63.321 61.300 -0.228 0.000 1.402 62 I CB -0.792 37.130 38.000 -0.130 0.000 1.069 62 I HN 0.071 nan 8.210 nan 0.000 0.424 63 A N 0.941 123.646 122.820 -0.192 0.000 2.015 63 A HA -0.165 4.155 4.320 0.000 0.000 0.219 63 A C 2.264 179.745 177.584 -0.172 0.000 1.163 63 A CA 1.512 53.459 52.037 -0.150 0.000 0.646 63 A CB -0.625 18.327 19.000 -0.079 0.000 0.806 63 A HN 0.625 nan 8.150 nan 0.000 0.448 64 R N -0.777 119.586 120.500 -0.229 0.000 2.317 64 R HA 0.489 4.829 4.340 0.000 0.000 0.208 64 R C 0.700 176.793 176.300 -0.346 0.000 0.914 64 R CA 0.511 56.471 56.100 -0.234 0.000 1.060 64 R CB -0.330 29.878 30.300 -0.154 0.000 1.015 64 R HN 0.272 nan 8.270 nan 0.000 0.498 65 A N 1.681 124.177 122.820 -0.541 0.000 2.363 65 A HA 0.325 4.645 4.320 0.000 0.000 0.270 65 A C -0.180 177.260 177.584 -0.239 0.000 1.121 65 A CA -0.333 51.363 52.037 -0.570 0.000 0.800 65 A CB 0.566 18.987 19.000 -0.965 0.000 1.052 65 A HN 0.246 nan 8.150 nan 0.000 0.493 66 T N 2.181 116.615 114.554 -0.200 0.000 2.884 66 T HA 0.189 4.539 4.350 0.000 0.000 0.298 66 T C 0.228 174.865 174.700 -0.105 0.000 0.998 66 T CA -0.105 61.917 62.100 -0.129 0.000 1.124 66 T CB 0.593 69.358 68.868 -0.171 0.000 0.931 66 T HN 0.688 nan 8.240 nan 0.000 0.531 67 E N 2.527 122.666 120.200 -0.102 0.000 2.217 67 E HA 0.135 4.485 4.350 0.000 0.000 0.279 67 E C 0.824 177.265 176.600 -0.265 0.000 1.068 67 E CA -0.170 56.040 56.400 -0.316 0.000 0.882 67 E CB 0.277 29.843 29.700 -0.223 0.000 1.039 67 E HN 0.710 nan 8.360 nan 0.000 0.418 68 I N 1.055 121.425 120.570 -0.333 0.000 4.082 68 I HA 0.431 4.601 4.170 0.000 0.000 0.337 68 I C 0.546 176.538 176.117 -0.208 0.000 1.352 68 I CA -0.421 60.742 61.300 -0.229 0.000 1.097 68 I CB 0.982 38.855 38.000 -0.211 0.000 1.048 68 I HN 0.328 nan 8.210 nan 0.000 0.393 69 G N 0.350 108.968 108.800 -0.303 0.000 2.739 69 G HA2 0.439 4.399 3.960 0.000 0.000 0.291 69 G HA3 0.439 4.399 3.960 0.000 0.000 0.291 69 G C -0.162 174.763 174.900 0.042 0.000 1.478 69 G CA -0.178 44.850 45.100 -0.120 0.000 1.062 69 G HN 0.017 nan 8.290 nan 0.000 0.532 70 S N 0.812 116.644 115.700 0.219 0.000 2.348 70 S HA 0.350 4.820 4.470 0.000 0.000 0.219 70 S C 1.210 175.933 174.600 0.205 0.000 1.033 70 S CA 0.951 59.237 58.200 0.144 0.000 0.974 70 S CB 0.147 63.410 63.200 0.105 0.000 0.868 70 S HN 1.135 nan 8.310 nan 0.000 0.459 71 G N -2.124 106.831 108.800 0.257 0.000 2.704 71 G HA2 0.496 4.456 3.960 0.000 0.000 0.293 71 G HA3 0.496 4.456 3.960 0.000 0.000 0.293 71 G C 0.316 175.234 174.900 0.030 0.000 1.421 71 G CA 0.041 45.238 45.100 0.162 0.000 0.870 71 G HN 0.755 nan 8.290 nan 0.000 0.492 72 G N -1.101 107.667 108.800 -0.053 0.000 2.195 72 G HA2 -0.293 3.667 3.960 0.000 0.000 0.246 72 G HA3 -0.293 3.667 3.960 0.000 0.000 0.246 72 G C 1.039 175.723 174.900 -0.360 0.000 0.984 72 G CA 0.832 45.767 45.100 -0.276 0.000 0.633 72 G HN 0.709 nan 8.290 nan 0.000 0.525 73 W N 1.921 123.301 121.300 0.133 0.000 2.465 73 W HA 0.165 4.825 4.660 -0.000 0.000 0.268 73 W C 2.602 179.338 176.519 0.362 0.000 1.242 73 W CA 1.583 59.124 57.345 0.326 0.000 1.248 73 W CB -0.106 29.552 29.460 0.329 0.000 1.118 73 W HN 0.591 nan 8.180 nan 0.000 0.587 74 S N -1.253 114.646 115.700 0.331 0.000 2.556 74 S HA 0.211 4.681 4.470 0.000 0.000 0.216 74 S C 1.755 176.429 174.600 0.122 0.000 0.970 74 S CA 0.304 58.690 58.200 0.310 0.000 0.912 74 S CB -0.239 63.100 63.200 0.231 0.000 0.790 74 S HN 0.188 nan 8.310 nan 0.000 0.504 75 G N 0.645 109.379 108.800 -0.109 0.000 2.776 75 G HA2 0.178 4.138 3.960 0.000 0.000 0.209 75 G HA3 0.178 4.138 3.960 0.000 0.000 0.209 75 G C 0.018 174.762 174.900 -0.260 0.000 1.145 75 G CA -0.153 44.797 45.100 -0.250 0.000 0.791 75 G HN 0.456 nan 8.290 nan 0.000 0.530 76 F N -0.241 119.819 119.950 0.183 0.000 2.399 76 F HA 0.374 4.901 4.527 0.000 0.000 0.342 76 F C 1.463 177.420 175.800 0.261 0.000 1.106 76 F CA -0.827 57.297 58.000 0.208 0.000 1.196 76 F CB 1.696 40.803 39.000 0.178 0.000 1.163 76 F HN -0.128 nan 8.300 nan 0.000 0.547 77 K N 1.251 121.838 120.400 0.311 0.000 2.167 77 K HA 0.091 4.411 4.320 0.000 0.000 0.203 77 K C -0.607 175.945 176.600 -0.080 0.000 1.052 77 K CA 1.085 57.367 56.287 -0.008 0.000 0.956 77 K CB 0.244 32.622 32.500 -0.204 0.000 0.735 77 K HN 0.422 nan 8.250 nan 0.000 0.451 78 F N 0.010 120.200 119.950 0.399 0.000 2.591 78 F HA 0.441 4.969 4.527 0.000 0.000 0.309 78 F C -1.225 174.570 175.800 -0.008 0.000 1.098 78 F CA -1.160 56.967 58.000 0.211 0.000 0.937 78 F CB 2.001 41.097 39.000 0.159 0.000 1.250 78 F HN -0.242 nan 8.300 nan 0.000 0.447 79 L N 5.762 126.923 121.223 -0.104 0.000 2.661 79 L HA 0.719 5.059 4.340 0.000 0.000 0.263 79 L C -1.885 174.636 176.870 -0.581 0.000 0.956 79 L CA -0.441 54.115 54.840 -0.473 0.000 0.918 79 L CB 1.103 42.482 42.059 -1.135 0.000 1.280 79 L HN 0.426 nan 8.230 nan 0.000 0.416 80 F N 2.410 122.013 119.950 -0.577 0.000 2.703 80 F HA 0.624 5.151 4.527 -0.000 0.000 0.308 80 F C -1.817 173.909 175.800 -0.123 0.000 1.126 80 F CA -1.747 56.031 58.000 -0.371 0.000 0.959 80 F CB 0.586 39.478 39.000 -0.179 0.000 1.297 80 F HN 0.152 nan 8.300 nan 0.000 0.441 81 F N 2.610 122.685 119.950 0.208 0.000 2.404 81 F HA 0.344 4.871 4.527 -0.000 0.000 0.345 81 F C 0.835 176.728 175.800 0.155 0.000 1.110 81 F CA -0.214 57.888 58.000 0.170 0.000 1.130 81 F CB 0.565 39.689 39.000 0.206 0.000 1.129 81 F HN 0.663 nan 8.300 nan 0.000 0.500 82 H N 5.551 124.760 119.070 0.231 0.000 2.690 82 H HA 0.138 4.694 4.556 -0.000 0.000 0.365 82 H C -1.784 173.679 175.328 0.225 0.000 1.142 82 H CA -1.792 54.329 56.048 0.122 0.000 1.417 82 H CB 1.626 31.469 29.762 0.134 0.000 1.446 82 H HN 0.322 nan 8.280 nan 0.000 0.599 83 P HA -0.182 nan 4.420 nan 0.000 0.218 83 P C 0.711 178.238 177.300 0.378 0.000 1.146 83 P CA 1.732 64.983 63.100 0.251 0.000 0.820 83 P CB 0.104 31.862 31.700 0.098 0.000 0.778 84 N N -1.369 117.708 118.700 0.628 0.000 2.449 84 N HA 0.086 4.826 4.740 0.000 0.000 0.191 84 N C 1.173 176.860 175.510 0.295 0.000 1.161 84 N CA 0.745 53.981 53.050 0.310 0.000 0.863 84 N CB -0.953 37.603 38.487 0.116 0.000 0.980 84 N HN 0.183 nan 8.380 nan 0.000 0.458 85 G N -1.715 107.297 108.800 0.352 0.000 2.175 85 G HA2 -0.297 3.663 3.960 0.000 0.000 0.244 85 G HA3 -0.297 3.663 3.960 0.000 0.000 0.244 85 G C -0.427 174.719 174.900 0.410 0.000 0.982 85 G CA 0.043 45.333 45.100 0.316 0.000 0.641 85 G HN 0.388 nan 8.290 nan 0.000 0.527 86 Y N -0.489 119.973 120.300 0.271 0.000 2.336 86 Y HA 0.574 5.124 4.550 0.000 0.000 0.331 86 Y C 0.616 176.593 175.900 0.130 0.000 1.211 86 Y CA -0.395 57.792 58.100 0.145 0.000 1.346 86 Y CB 1.236 39.699 38.460 0.006 0.000 1.271 86 Y HN 0.263 nan 8.280 nan 0.000 0.538 87 L N 4.433 125.616 121.223 -0.068 0.000 2.282 87 L HA 0.450 4.790 4.340 0.000 0.000 0.288 87 L C -1.784 174.891 176.870 -0.325 0.000 1.033 87 L CA -0.620 53.934 54.840 -0.476 0.000 0.807 87 L CB 0.082 41.715 42.059 -0.710 0.000 1.209 87 L HN 0.420 nan 8.230 nan 0.000 0.423 88 Y N 3.806 123.737 120.300 -0.614 0.000 2.420 88 Y HA 0.815 5.365 4.550 -0.000 0.000 0.334 88 Y C 0.194 175.857 175.900 -0.396 0.000 1.094 88 Y CA -0.390 57.374 58.100 -0.560 0.000 1.126 88 Y CB 2.118 40.066 38.460 -0.854 0.000 1.217 88 Y HN 0.754 nan 8.280 nan 0.000 0.462 89 A N 1.785 124.664 122.820 0.098 0.000 2.488 89 A HA 0.725 5.045 4.320 0.000 0.000 0.298 89 A C -1.860 176.102 177.584 0.630 0.000 1.044 89 A CA -0.684 51.463 52.037 0.183 0.000 0.693 89 A CB 1.026 19.781 19.000 -0.409 0.000 1.272 89 A HN 0.459 nan 8.150 nan 0.000 0.402 90 V N 2.391 122.685 119.914 0.632 0.000 2.407 90 V HA 0.591 4.711 4.120 0.000 0.000 0.278 90 V C 0.388 176.842 176.094 0.600 0.000 1.037 90 V CA -0.337 62.302 62.300 0.564 0.000 0.900 90 V CB 1.310 33.404 31.823 0.450 0.000 0.983 90 V HN 0.862 nan 8.190 nan 0.000 0.459 91 R N 3.368 124.198 120.500 0.551 0.000 2.476 91 R HA 0.607 4.947 4.340 0.000 0.000 0.305 91 R C 0.728 177.160 176.300 0.220 0.000 0.965 91 R CA 0.580 56.891 56.100 0.353 0.000 0.867 91 R CB 1.427 31.878 30.300 0.252 0.000 1.176 91 R HN 0.978 nan 8.270 nan 0.000 0.447 92 G N 3.643 112.515 108.800 0.119 0.000 2.596 92 G HA2 -0.450 3.510 3.960 0.000 0.000 0.304 92 G HA3 -0.450 3.510 3.960 0.000 0.000 0.304 92 G C 0.256 175.214 174.900 0.097 0.000 1.189 92 G CA 0.660 45.809 45.100 0.082 0.000 0.986 92 G HN 0.718 nan 8.290 nan 0.000 0.548 93 Q N 0.058 119.911 119.800 0.087 0.000 2.179 93 Q HA 0.519 4.859 4.340 0.000 0.000 0.213 93 Q C 0.968 177.011 176.000 0.072 0.000 0.833 93 Q CA -0.106 55.739 55.803 0.070 0.000 0.990 93 Q CB 0.526 29.292 28.738 0.046 0.000 1.132 93 Q HN 0.604 nan 8.270 nan 0.000 0.493 94 R N 0.169 120.729 120.500 0.099 0.000 2.787 94 R HA 0.596 4.936 4.340 0.000 0.000 0.271 94 R C -1.564 174.774 176.300 0.065 0.000 0.993 94 R CA -0.701 55.407 56.100 0.014 0.000 0.993 94 R CB 1.502 31.775 30.300 -0.044 0.000 1.155 94 R HN 0.067 nan 8.270 nan 0.000 0.486 95 F N 1.569 121.293 119.950 -0.376 0.000 2.565 95 F HA 0.518 5.045 4.527 -0.000 0.000 0.313 95 F C -1.594 173.904 175.800 -0.503 0.000 1.091 95 F CA -1.488 56.385 58.000 -0.212 0.000 0.915 95 F CB 1.273 40.252 39.000 -0.036 0.000 1.208 95 F HN 0.419 nan 8.300 nan 0.000 0.453 96 Y N 3.157 123.443 120.300 -0.024 0.000 2.562 96 Y HA 0.532 5.082 4.550 0.000 0.000 0.345 96 Y C -0.870 174.712 175.900 -0.529 0.000 1.045 96 Y CA -1.124 56.828 58.100 -0.247 0.000 1.028 96 Y CB 2.331 40.743 38.460 -0.081 0.000 1.297 96 Y HN 0.542 nan 8.280 nan 0.000 0.463 97 K N 1.221 121.370 120.400 -0.418 0.000 2.508 97 K HA 1.033 5.354 4.320 0.000 0.000 0.260 97 K C -1.653 174.805 176.600 -0.236 0.000 0.949 97 K CA -0.932 54.942 56.287 -0.687 0.000 0.834 97 K CB 3.026 34.644 32.500 -1.470 0.000 1.365 97 K HN 0.910 nan 8.250 nan 0.000 0.437 98 A N 1.475 124.247 122.820 -0.081 0.000 2.489 98 A HA 0.337 4.657 4.320 0.000 0.000 0.293 98 A C -1.717 175.746 177.584 -0.202 0.000 1.004 98 A CA -1.007 51.037 52.037 0.012 0.000 0.626 98 A CB 0.463 19.445 19.000 -0.031 0.000 1.345 98 A HN 0.605 nan 8.150 nan 0.000 0.447 99 L N 2.202 123.214 121.223 -0.352 0.000 2.439 99 L HA 0.346 4.686 4.340 0.000 0.000 0.269 99 L C -1.468 175.321 176.870 -0.135 0.000 1.179 99 L CA -1.379 53.221 54.840 -0.399 0.000 0.828 99 L CB 0.568 42.413 42.059 -0.356 0.000 1.106 99 L HN 0.620 nan 8.230 nan 0.000 0.467 100 P HA 0.135 nan 4.420 nan 0.000 0.271 100 P C -2.582 174.757 177.300 0.065 0.000 1.233 100 P CA -0.918 62.219 63.100 0.061 0.000 0.789 100 P CB -0.395 31.468 31.700 0.273 0.000 0.951 101 P HA 0.134 nan 4.420 nan 0.000 0.279 101 P C 0.047 177.360 177.300 0.022 0.000 1.282 101 P CA -0.258 62.883 63.100 0.067 0.000 0.788 101 P CB 0.997 32.770 31.700 0.121 0.000 1.139 102 V N -1.873 118.039 119.914 -0.003 0.000 3.356 102 V HA 0.099 4.219 4.120 0.000 0.000 0.274 102 V C 0.588 176.648 176.094 -0.058 0.000 1.631 102 V CA 1.194 63.474 62.300 -0.033 0.000 1.025 102 V CB -0.122 31.687 31.823 -0.023 0.000 0.840 102 V HN 1.136 nan 8.190 nan 0.000 0.419 103 S N 0.000 115.672 115.700 -0.047 0.000 2.498 103 S HA 0.000 4.470 4.470 0.000 0.000 0.327 103 S CA 0.000 58.171 58.200 -0.048 0.000 1.107 103 S CB 0.000 63.156 63.200 -0.074 0.000 0.593 103 S HN 0.000 nan 8.310 nan 0.000 0.517