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 2zjq_1_Q DATA FIRST_RESID 2 DATA SEQUENCE SHYDILQAPV ISEKAYSAME RGVYSFWVSP KATKTEIKDA IQQAFGVRVI DATA SEQUENCE GISTMNVPGK RKRVGRFIGQ RNDRKKAIVR LAEGQSIEAL AGQ 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 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.332 174.600 -0.447 0.000 1.055 2 S CA 0.000 58.051 58.200 -0.248 0.000 1.107 2 S CB 0.000 63.104 63.200 -0.161 0.000 0.593 3 H N -0.853 118.051 119.070 -0.276 0.000 1.764 3 H HA 0.315 4.871 4.556 -0.000 0.000 0.140 3 H C 1.127 176.360 175.328 -0.159 0.000 1.105 3 H CA 0.803 56.671 56.048 -0.300 0.000 1.101 3 H CB -0.615 28.796 29.762 -0.585 0.000 0.739 3 H HN 0.396 nan 8.280 nan 0.000 0.284 4 Y N 3.291 123.659 120.300 0.113 0.000 2.538 4 Y HA -0.096 4.454 4.550 -0.000 0.000 0.287 4 Y C 0.788 176.699 175.900 0.018 0.000 1.157 4 Y CA 0.825 58.943 58.100 0.031 0.000 1.338 4 Y CB -1.061 37.398 38.460 -0.001 0.000 0.970 4 Y HN 0.355 nan 8.280 nan 0.000 0.564 5 D N -1.447 119.028 120.400 0.125 0.000 2.414 5 D HA 0.116 4.756 4.640 -0.000 0.000 0.259 5 D C 1.702 178.035 176.300 0.055 0.000 1.269 5 D CA -0.308 53.735 54.000 0.071 0.000 1.028 5 D CB 0.834 41.649 40.800 0.026 0.000 1.093 5 D HN 0.168 nan 8.370 nan 0.000 0.545 6 I N -2.731 117.862 120.570 0.038 0.000 4.497 6 I HA -0.318 3.852 4.170 -0.000 0.000 0.059 6 I C 0.665 176.799 176.117 0.029 0.000 0.607 6 I CA 1.496 62.815 61.300 0.031 0.000 0.958 6 I CB -0.866 37.149 38.000 0.025 0.000 0.864 6 I HN 0.617 nan 8.210 nan 0.000 0.166 7 L N 2.368 123.591 121.223 -0.000 0.000 2.573 7 L HA -0.088 4.252 4.340 -0.000 0.000 0.290 7 L C 0.713 177.602 176.870 0.031 0.000 1.247 7 L CA 1.384 56.192 54.840 -0.054 0.000 0.876 7 L CB 0.428 42.387 42.059 -0.168 0.000 1.123 7 L HN 0.668 nan 8.230 nan 0.000 0.505 8 Q N 2.999 122.852 119.800 0.088 0.000 2.391 8 Q HA 0.582 4.922 4.340 -0.000 0.000 0.243 8 Q C -0.185 175.899 176.000 0.140 0.000 0.874 8 Q CA 0.833 56.702 55.803 0.110 0.000 0.950 8 Q CB 0.647 29.460 28.738 0.124 0.000 1.103 8 Q HN 1.115 nan 8.270 nan 0.000 0.544 9 A N -0.015 122.937 122.820 0.220 0.000 2.519 9 A HA 0.490 4.810 4.320 -0.000 0.000 0.298 9 A C -2.969 174.870 177.584 0.425 0.000 0.963 9 A CA -0.871 51.328 52.037 0.270 0.000 0.624 9 A CB 0.270 19.403 19.000 0.221 0.000 1.356 9 A HN 0.038 nan 8.150 nan 0.000 0.441 10 P HA 0.475 nan 4.420 nan 0.000 0.286 10 P C -0.517 176.991 177.300 0.347 0.000 1.261 10 P CA -0.166 63.163 63.100 0.381 0.000 0.821 10 P CB 1.417 33.289 31.700 0.287 0.000 1.013 11 V N 5.358 125.366 119.914 0.156 0.000 2.405 11 V HA -0.004 4.116 4.120 -0.000 0.000 0.264 11 V C 1.851 178.015 176.094 0.117 0.000 1.048 11 V CA -0.110 62.230 62.300 0.067 0.000 0.966 11 V CB -0.137 31.511 31.823 -0.291 0.000 1.015 11 V HN 0.448 nan 8.190 nan 0.000 0.477 12 I N 3.838 124.529 120.570 0.202 0.000 2.951 12 I HA 0.199 4.369 4.170 -0.000 0.000 0.203 12 I C 1.109 177.295 176.117 0.115 0.000 1.047 12 I CA 0.982 62.373 61.300 0.152 0.000 1.399 12 I CB -1.434 36.645 38.000 0.132 0.000 1.246 12 I HN 0.900 nan 8.210 nan 0.000 0.411 13 S N 1.212 116.970 115.700 0.097 0.000 3.722 13 S HA -0.257 4.213 4.470 -0.000 0.000 0.687 13 S C 0.593 175.226 174.600 0.055 0.000 1.930 13 S CA 0.968 59.209 58.200 0.067 0.000 2.028 13 S CB -1.287 61.948 63.200 0.058 0.000 0.336 13 S HN 0.967 nan 8.310 nan 0.000 1.368 14 E N 1.044 121.267 120.200 0.037 0.000 2.079 14 E HA 0.072 4.422 4.350 -0.000 0.000 0.191 14 E C 1.699 178.339 176.600 0.067 0.000 0.961 14 E CA 0.266 56.692 56.400 0.044 0.000 0.823 14 E CB -0.337 29.370 29.700 0.013 0.000 0.789 14 E HN 0.484 nan 8.360 nan 0.000 0.459 15 K N 1.637 122.053 120.400 0.026 0.000 2.001 15 K HA -0.155 4.165 4.320 -0.000 0.000 0.214 15 K C 2.353 178.944 176.600 -0.016 0.000 1.050 15 K CA 1.803 58.089 56.287 -0.001 0.000 0.934 15 K CB -1.236 31.251 32.500 -0.022 0.000 0.718 15 K HN 0.312 nan 8.250 nan 0.000 0.443 16 A N 0.718 123.521 122.820 -0.028 0.000 1.896 16 A HA -0.275 4.045 4.320 -0.000 0.000 0.220 16 A C 2.308 179.853 177.584 -0.065 0.000 1.206 16 A CA 2.169 54.160 52.037 -0.076 0.000 0.647 16 A CB -1.169 17.787 19.000 -0.073 0.000 0.828 16 A HN 0.450 nan 8.150 nan 0.000 0.455 17 Y N 1.300 121.543 120.300 -0.094 0.000 2.274 17 Y HA -0.174 4.376 4.550 0.000 0.000 0.290 17 Y C 2.700 178.544 175.900 -0.094 0.000 1.145 17 Y CA 1.730 59.781 58.100 -0.082 0.000 1.203 17 Y CB -0.074 38.360 38.460 -0.042 0.000 0.984 17 Y HN 0.358 nan 8.280 nan 0.000 0.533 18 S N -0.100 115.634 115.700 0.057 0.000 2.406 18 S HA -0.090 4.380 4.470 -0.000 0.000 0.228 18 S C 2.218 176.744 174.600 -0.122 0.000 1.020 18 S CA 0.738 58.932 58.200 -0.010 0.000 0.965 18 S CB -0.546 62.661 63.200 0.012 0.000 0.798 18 S HN 0.559 nan 8.310 nan 0.000 0.488 19 A N 1.614 124.341 122.820 -0.155 0.000 2.015 19 A HA 0.034 4.354 4.320 -0.000 0.000 0.219 19 A C 2.085 179.471 177.584 -0.330 0.000 1.163 19 A CA 1.379 53.289 52.037 -0.212 0.000 0.646 19 A CB -0.596 18.277 19.000 -0.210 0.000 0.806 19 A HN 0.510 nan 8.150 nan 0.000 0.448 20 M N -0.498 118.857 119.600 -0.409 0.000 2.175 20 M HA -0.094 4.386 4.480 -0.000 0.000 0.264 20 M C 1.382 177.415 176.300 -0.445 0.000 1.063 20 M CA 1.557 56.507 55.300 -0.583 0.000 1.119 20 M CB -0.169 32.074 32.600 -0.595 0.000 1.377 20 M HN 0.325 nan 8.290 nan 0.000 0.415 21 E N 0.820 120.820 120.200 -0.333 0.000 2.510 21 E HA -0.175 4.175 4.350 -0.000 0.000 0.202 21 E C 0.910 177.406 176.600 -0.174 0.000 1.072 21 E CA 0.804 57.074 56.400 -0.217 0.000 0.883 21 E CB -0.131 29.484 29.700 -0.141 0.000 0.818 21 E HN 0.682 nan 8.360 nan 0.000 0.548 22 R N -1.666 118.703 120.500 -0.218 0.000 2.600 22 R HA 0.266 4.606 4.340 -0.000 0.000 0.392 22 R C 0.860 177.036 176.300 -0.207 0.000 1.032 22 R CA 0.426 56.425 56.100 -0.170 0.000 1.139 22 R CB 0.040 30.256 30.300 -0.141 0.000 1.400 22 R HN -0.018 nan 8.270 nan 0.000 0.566 23 G N 0.993 109.608 108.800 -0.310 0.000 2.198 23 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.257 23 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.257 23 G C -0.280 174.324 174.900 -0.494 0.000 1.042 23 G CA 0.256 45.144 45.100 -0.352 0.000 0.791 23 G HN 0.192 nan 8.290 nan 0.000 0.502 24 V N 0.118 119.625 119.914 -0.678 0.000 2.495 24 V HA 0.710 4.830 4.120 -0.000 0.000 0.298 24 V C -0.172 175.424 176.094 -0.831 0.000 1.031 24 V CA -1.142 60.845 62.300 -0.521 0.000 0.871 24 V CB 1.333 32.965 31.823 -0.318 0.000 0.988 24 V HN 0.264 nan 8.190 nan 0.000 0.432 25 Y N 1.711 121.830 120.300 -0.302 0.000 2.528 25 Y HA 0.743 5.293 4.550 -0.000 0.000 0.335 25 Y C 0.475 176.010 175.900 -0.609 0.000 1.093 25 Y CA -0.750 57.057 58.100 -0.487 0.000 1.134 25 Y CB 2.378 40.493 38.460 -0.575 0.000 1.253 25 Y HN 0.665 nan 8.280 nan 0.000 0.478 26 S N 1.581 116.883 115.700 -0.664 0.000 2.616 26 S HA 0.708 5.178 4.470 -0.000 0.000 0.276 26 S C -1.525 172.738 174.600 -0.561 0.000 1.159 26 S CA -0.882 56.963 58.200 -0.592 0.000 1.000 26 S CB -0.056 62.929 63.200 -0.358 0.000 1.117 26 S HN 0.410 nan 8.310 nan 0.000 0.464 27 F N -1.003 118.873 119.950 -0.122 0.000 2.618 27 F HA 0.835 5.362 4.527 -0.000 0.000 0.332 27 F C -0.839 174.902 175.800 -0.099 0.000 1.061 27 F CA -2.475 55.483 58.000 -0.071 0.000 0.974 27 F CB 0.274 39.290 39.000 0.027 0.000 1.310 27 F HN 0.565 nan 8.300 nan 0.000 0.491 28 W N 2.209 123.668 121.300 0.265 0.000 2.358 28 W HA 0.578 5.238 4.660 0.000 0.000 0.307 28 W C 0.218 176.807 176.519 0.117 0.000 1.203 28 W CA -0.620 56.817 57.345 0.153 0.000 1.279 28 W CB 0.824 30.346 29.460 0.103 0.000 1.264 28 W HN 0.549 nan 8.180 nan 0.000 0.474 29 V N 0.524 120.612 119.914 0.290 0.000 3.613 29 V HA 0.578 4.698 4.120 -0.000 0.000 0.283 29 V C 0.307 176.501 176.094 0.166 0.000 1.052 29 V CA -0.958 61.443 62.300 0.168 0.000 0.937 29 V CB 0.587 32.476 31.823 0.110 0.000 1.241 29 V HN 0.314 nan 8.190 nan 0.000 0.429 30 S N 1.146 116.909 115.700 0.105 0.000 2.554 30 S HA 0.421 4.891 4.470 -0.000 0.000 0.278 30 S C -1.779 172.873 174.600 0.086 0.000 1.242 30 S CA -0.555 57.697 58.200 0.087 0.000 1.051 30 S CB 1.213 64.447 63.200 0.057 0.000 0.986 30 S HN 0.768 nan 8.310 nan 0.000 0.502 31 P HA -0.177 nan 4.420 nan 0.000 0.212 31 P C -0.446 176.888 177.300 0.057 0.000 1.174 31 P CA 1.387 64.530 63.100 0.072 0.000 0.934 31 P CB 0.006 31.739 31.700 0.056 0.000 0.791 32 K N 0.009 120.436 120.400 0.044 0.000 2.111 32 K HA 0.498 4.818 4.320 -0.000 0.000 0.249 32 K C -0.038 176.582 176.600 0.034 0.000 1.157 32 K CA -0.060 56.248 56.287 0.034 0.000 1.048 32 K CB -0.101 32.415 32.500 0.026 0.000 1.498 32 K HN 0.024 nan 8.250 nan 0.000 0.344 33 A N 2.261 125.105 122.820 0.039 0.000 3.292 33 A HA 0.090 4.410 4.320 -0.000 0.000 0.231 33 A C 0.297 177.903 177.584 0.036 0.000 0.952 33 A CA -0.705 51.354 52.037 0.038 0.000 1.044 33 A CB -0.124 18.904 19.000 0.047 0.000 1.236 33 A HN 0.662 nan 8.150 nan 0.000 0.525 34 T N -1.135 113.438 114.554 0.031 0.000 2.701 34 T HA -0.227 4.123 4.350 -0.000 0.000 0.269 34 T C 1.107 175.826 174.700 0.031 0.000 1.011 34 T CA 1.350 63.467 62.100 0.028 0.000 1.157 34 T CB 0.150 69.031 68.868 0.022 0.000 1.063 34 T HN 0.669 nan 8.240 nan 0.000 0.457 35 K N 1.908 122.326 120.400 0.031 0.000 2.052 35 K HA -0.237 4.083 4.320 -0.000 0.000 0.215 35 K C 2.482 179.103 176.600 0.034 0.000 1.053 35 K CA 2.532 58.839 56.287 0.033 0.000 0.934 35 K CB -0.955 31.561 32.500 0.027 0.000 0.717 35 K HN 0.968 nan 8.250 nan 0.000 0.450 36 T N -1.073 113.498 114.554 0.028 0.000 2.569 36 T HA -0.182 4.168 4.350 -0.000 0.000 0.263 36 T C 1.644 176.364 174.700 0.033 0.000 1.074 36 T CA 1.543 63.660 62.100 0.028 0.000 1.176 36 T CB -0.699 68.182 68.868 0.022 0.000 0.863 36 T HN 0.330 nan 8.240 nan 0.000 0.410 37 E N 1.237 121.454 120.200 0.028 0.000 2.068 37 E HA -0.156 4.194 4.350 -0.000 0.000 0.207 37 E C 2.087 178.712 176.600 0.042 0.000 1.032 37 E CA 1.690 58.107 56.400 0.029 0.000 0.839 37 E CB -0.650 29.062 29.700 0.020 0.000 0.758 37 E HN 0.638 nan 8.360 nan 0.000 0.457 38 I N 0.669 121.264 120.570 0.041 0.000 2.151 38 I HA -0.401 3.769 4.170 -0.000 0.000 0.243 38 I C 2.308 178.460 176.117 0.058 0.000 1.080 38 I CA 1.759 63.087 61.300 0.046 0.000 1.339 38 I CB -0.105 37.926 38.000 0.051 0.000 1.039 38 I HN 0.080 nan 8.210 nan 0.000 0.409 39 K N 0.639 121.074 120.400 0.059 0.000 2.103 39 K HA -0.304 4.016 4.320 -0.000 0.000 0.207 39 K C 1.765 178.404 176.600 0.066 0.000 1.048 39 K CA 2.291 58.617 56.287 0.065 0.000 0.930 39 K CB -0.272 32.259 32.500 0.052 0.000 0.716 39 K HN 0.588 nan 8.250 nan 0.000 0.444 40 D N -0.155 120.285 120.400 0.065 0.000 2.096 40 D HA -0.187 4.453 4.640 -0.000 0.000 0.200 40 D C 1.641 178.002 176.300 0.102 0.000 0.980 40 D CA 2.281 56.331 54.000 0.083 0.000 0.860 40 D CB -0.337 40.519 40.800 0.093 0.000 1.005 40 D HN 0.258 nan 8.370 nan 0.000 0.449 41 A N 0.336 123.236 122.820 0.134 0.000 1.906 41 A HA -0.362 3.958 4.320 -0.000 0.000 0.236 41 A C 2.335 179.982 177.584 0.105 0.000 1.793 41 A CA 3.153 55.284 52.037 0.157 0.000 0.813 41 A CB -1.778 17.275 19.000 0.089 0.000 0.841 41 A HN 0.643 nan 8.150 nan 0.000 0.491 42 I N -0.427 120.195 120.570 0.087 0.000 2.195 42 I HA -0.426 3.744 4.170 -0.000 0.000 0.232 42 I C 2.321 178.561 176.117 0.206 0.000 0.986 42 I CA 2.804 64.189 61.300 0.142 0.000 1.283 42 I CB -1.250 36.814 38.000 0.107 0.000 0.990 42 I HN 0.657 nan 8.210 nan 0.000 0.390 43 Q N -0.359 119.509 119.800 0.113 0.000 1.992 43 Q HA -0.332 4.008 4.340 -0.000 0.000 0.216 43 Q C 2.039 178.052 176.000 0.022 0.000 1.047 43 Q CA 2.523 58.368 55.803 0.071 0.000 0.899 43 Q CB -0.671 28.082 28.738 0.026 0.000 1.021 43 Q HN 0.674 nan 8.270 nan 0.000 0.421 44 Q N -1.079 118.632 119.800 -0.148 0.000 2.561 44 Q HA -0.025 4.315 4.340 -0.000 0.000 0.217 44 Q C 1.093 176.914 176.000 -0.298 0.000 0.980 44 Q CA 0.995 56.549 55.803 -0.415 0.000 0.927 44 Q CB 0.167 28.193 28.738 -1.185 0.000 0.980 44 Q HN 0.410 nan 8.270 nan 0.000 0.525 45 A N -1.672 121.148 122.820 -0.000 0.000 2.324 45 A HA 0.226 4.546 4.320 -0.000 0.000 0.220 45 A C 0.736 178.084 177.584 -0.392 0.000 1.209 45 A CA -0.078 52.035 52.037 0.127 0.000 0.918 45 A CB 0.441 19.610 19.000 0.282 0.000 0.959 45 A HN 0.218 nan 8.150 nan 0.000 0.507 46 F N -0.655 119.307 119.950 0.020 0.000 2.899 46 F HA 0.388 4.915 4.527 -0.000 0.000 0.337 46 F C 1.234 177.014 175.800 -0.033 0.000 1.129 46 F CA -0.223 57.769 58.000 -0.013 0.000 1.128 46 F CB 0.476 39.459 39.000 -0.028 0.000 1.154 46 F HN 0.204 nan 8.300 nan 0.000 0.531 47 G N 2.347 111.189 108.800 0.070 0.000 2.349 47 G HA2 0.052 4.012 3.960 -0.000 0.000 0.223 47 G HA3 0.052 4.012 3.960 -0.000 0.000 0.223 47 G C -0.702 174.225 174.900 0.046 0.000 0.736 47 G CA 0.535 45.652 45.100 0.028 0.000 1.073 47 G HN 0.824 nan 8.290 nan 0.000 0.308 48 V N 3.179 123.117 119.914 0.040 0.000 3.001 48 V HA 0.700 4.820 4.120 -0.000 0.000 0.265 48 V C 0.089 176.204 176.094 0.035 0.000 1.881 48 V CA 0.035 62.356 62.300 0.036 0.000 0.928 48 V CB 1.368 33.213 31.823 0.036 0.000 1.374 48 V HN 1.604 nan 8.190 nan 0.000 0.440 49 R N 2.013 122.532 120.500 0.032 0.000 2.719 49 R HA 0.928 5.268 4.340 -0.000 0.000 0.233 49 R C -1.392 174.933 176.300 0.041 0.000 1.257 49 R CA -0.640 55.479 56.100 0.033 0.000 1.109 49 R CB 1.587 31.902 30.300 0.025 0.000 1.447 49 R HN 0.566 nan 8.270 nan 0.000 0.537 50 V N 1.185 121.123 119.914 0.039 0.000 2.567 50 V HA 0.205 4.325 4.120 -0.000 0.000 0.298 50 V C 0.828 176.941 176.094 0.032 0.000 1.047 50 V CA -0.609 61.717 62.300 0.044 0.000 0.880 50 V CB 1.698 33.554 31.823 0.055 0.000 1.009 50 V HN 0.762 nan 8.190 nan 0.000 0.429 51 I N 2.804 123.390 120.570 0.027 0.000 2.277 51 I HA 0.232 4.402 4.170 -0.000 0.000 0.243 51 I C 1.273 177.398 176.117 0.014 0.000 1.094 51 I CA 1.274 62.584 61.300 0.017 0.000 1.393 51 I CB 0.062 38.069 38.000 0.011 0.000 1.078 51 I HN 0.684 nan 8.210 nan 0.000 0.417 52 G N 0.445 109.253 108.800 0.013 0.000 2.619 52 G HA2 0.654 4.614 3.960 -0.000 0.000 0.296 52 G HA3 0.654 4.614 3.960 -0.000 0.000 0.296 52 G C -1.823 173.084 174.900 0.012 0.000 1.334 52 G CA -0.236 44.869 45.100 0.007 0.000 0.934 52 G HN -0.033 nan 8.290 nan 0.000 0.476 53 I N 0.390 120.966 120.570 0.010 0.000 2.722 53 I HA 0.680 4.850 4.170 -0.000 0.000 0.292 53 I C -0.615 175.506 176.117 0.006 0.000 1.267 53 I CA -0.764 60.546 61.300 0.016 0.000 1.036 53 I CB 2.264 40.283 38.000 0.032 0.000 1.281 53 I HN 0.676 nan 8.210 nan 0.000 0.423 54 S N 4.087 119.785 115.700 -0.003 0.000 2.536 54 S HA 0.918 5.388 4.470 -0.000 0.000 0.287 54 S C -0.558 174.036 174.600 -0.009 0.000 1.101 54 S CA -0.667 57.526 58.200 -0.012 0.000 0.950 54 S CB 1.850 65.032 63.200 -0.030 0.000 1.056 54 S HN 0.881 nan 8.310 nan 0.000 0.481 55 T N 2.553 117.105 114.554 -0.003 0.000 2.942 55 T HA 0.695 5.045 4.350 -0.000 0.000 0.327 55 T C -1.988 172.718 174.700 0.009 0.000 1.360 55 T CA -0.512 61.590 62.100 0.004 0.000 1.055 55 T CB 1.089 69.974 68.868 0.027 0.000 1.261 55 T HN 0.676 nan 8.240 nan 0.000 0.485 56 M N 3.280 122.889 119.600 0.015 0.000 2.484 56 M HA 0.352 4.832 4.480 -0.000 0.000 0.292 56 M C -0.897 175.437 176.300 0.056 0.000 1.123 56 M CA -0.879 54.438 55.300 0.029 0.000 0.910 56 M CB 1.743 34.353 32.600 0.016 0.000 1.782 56 M HN 0.621 nan 8.290 nan 0.000 0.512 57 N N 0.984 119.726 118.700 0.070 0.000 2.416 57 N HA 0.464 5.204 4.740 -0.000 0.000 0.246 57 N C -0.798 174.782 175.510 0.116 0.000 1.260 57 N CA 0.158 53.267 53.050 0.098 0.000 0.897 57 N CB 0.875 39.406 38.487 0.074 0.000 1.110 57 N HN 0.430 nan 8.380 nan 0.000 0.439 58 V N 2.601 122.607 119.914 0.153 0.000 2.559 58 V HA 0.218 4.338 4.120 -0.000 0.000 0.289 58 V C -1.978 174.180 176.094 0.106 0.000 1.036 58 V CA -1.261 61.133 62.300 0.156 0.000 0.887 58 V CB 1.898 33.886 31.823 0.274 0.000 1.022 58 V HN 0.575 nan 8.190 nan 0.000 0.442 59 P HA 0.220 nan 4.420 nan 0.000 0.286 59 P C 0.624 177.938 177.300 0.024 0.000 1.278 59 P CA 1.021 64.144 63.100 0.039 0.000 0.785 59 P CB 1.108 32.830 31.700 0.035 0.000 1.269 60 G N -2.185 106.621 108.800 0.011 0.000 2.792 60 G HA2 -0.045 3.915 3.960 -0.000 0.000 0.201 60 G HA3 -0.045 3.915 3.960 -0.000 0.000 0.201 60 G C 0.222 175.123 174.900 0.002 0.000 1.570 60 G CA 0.001 45.100 45.100 -0.001 0.000 0.671 60 G HN 0.530 nan 8.290 nan 0.000 1.060 61 K N 1.891 122.294 120.400 0.005 0.000 4.576 61 K HA -0.248 4.072 4.320 -0.000 0.000 0.270 61 K C 1.163 177.769 176.600 0.011 0.000 0.714 61 K CA 0.855 57.148 56.287 0.009 0.000 0.670 61 K CB -0.570 31.938 32.500 0.014 0.000 2.044 61 K HN 0.750 nan 8.250 nan 0.000 0.394 62 R N 1.114 121.619 120.500 0.009 0.000 3.091 62 R HA 0.556 4.896 4.340 -0.000 0.000 0.197 62 R C -0.252 176.060 176.300 0.020 0.000 1.554 62 R CA -0.442 55.665 56.100 0.012 0.000 0.895 62 R CB 0.550 30.853 30.300 0.005 0.000 2.235 62 R HN 0.363 nan 8.270 nan 0.000 0.512 63 K N -1.977 118.435 120.400 0.020 0.000 6.384 63 K HA 0.035 4.355 4.320 -0.000 0.000 0.807 63 K C -0.929 175.685 176.600 0.025 0.000 0.954 63 K CA -0.481 55.824 56.287 0.030 0.000 0.994 63 K CB -0.013 32.515 32.500 0.046 0.000 1.833 63 K HN 0.614 nan 8.250 nan 0.000 0.905 64 R N -0.331 120.188 120.500 0.031 0.000 2.610 64 R HA 0.480 4.820 4.340 -0.000 0.000 0.171 64 R C -0.075 176.242 176.300 0.028 0.000 0.892 64 R CA 0.480 56.595 56.100 0.025 0.000 1.086 64 R CB 0.894 31.209 30.300 0.024 0.000 1.320 64 R HN 0.282 nan 8.270 nan 0.000 0.582 65 V N -1.396 118.543 119.914 0.042 0.000 3.221 65 V HA 0.628 4.748 4.120 -0.000 0.000 0.299 65 V C -1.250 174.890 176.094 0.077 0.000 1.594 65 V CA -0.643 61.682 62.300 0.041 0.000 1.036 65 V CB 1.464 33.303 31.823 0.028 0.000 1.107 65 V HN 0.588 nan 8.190 nan 0.000 0.476 66 G N 0.877 109.710 108.800 0.055 0.000 3.338 66 G HA2 -0.099 3.861 3.960 -0.000 0.000 0.686 66 G HA3 -0.099 3.861 3.960 -0.000 0.000 0.686 66 G C -0.196 174.672 174.900 -0.054 0.000 1.053 66 G CA -0.162 44.987 45.100 0.081 0.000 0.852 66 G HN 0.844 nan 8.290 nan 0.000 0.545 67 R N 0.790 121.133 120.500 -0.262 0.000 2.476 67 R HA -0.059 4.281 4.340 -0.000 0.000 0.214 67 R C 0.646 176.681 176.300 -0.441 0.000 1.196 67 R CA 0.801 56.697 56.100 -0.340 0.000 1.172 67 R CB -0.284 29.786 30.300 -0.384 0.000 0.796 67 R HN 0.402 nan 8.270 nan 0.000 0.491 68 F N 0.828 120.777 119.950 -0.002 0.000 2.777 68 F HA 0.079 4.606 4.527 -0.000 0.000 0.291 68 F C 1.432 177.230 175.800 -0.003 0.000 1.187 68 F CA -1.050 56.949 58.000 -0.003 0.000 1.406 68 F CB -0.709 38.288 39.000 -0.004 0.000 0.982 68 F HN -0.107 nan 8.300 nan 0.000 0.509 69 I N -0.848 119.771 120.570 0.081 0.000 4.867 69 I HA -0.333 3.837 4.170 -0.000 0.000 0.043 69 I C 1.206 177.369 176.117 0.077 0.000 0.634 69 I CA 1.149 62.486 61.300 0.062 0.000 0.342 69 I CB -1.752 36.275 38.000 0.045 0.000 0.392 69 I HN 0.370 nan 8.210 nan 0.000 0.154 70 G N -0.811 108.035 108.800 0.077 0.000 2.367 70 G HA2 0.542 4.502 3.960 -0.000 0.000 0.272 70 G HA3 0.542 4.502 3.960 -0.000 0.000 0.272 70 G C -1.699 173.226 174.900 0.041 0.000 1.271 70 G CA 0.107 45.240 45.100 0.056 0.000 0.893 70 G HN 1.129 nan 8.290 nan 0.000 0.485 71 Q N -0.348 119.466 119.800 0.023 0.000 2.617 71 Q HA 0.336 4.676 4.340 -0.000 0.000 0.270 71 Q C -0.424 175.579 176.000 0.005 0.000 0.967 71 Q CA -0.843 54.969 55.803 0.015 0.000 0.887 71 Q CB 1.336 30.080 28.738 0.010 0.000 1.516 71 Q HN 0.692 nan 8.270 nan 0.000 0.395 72 R N 1.386 121.888 120.500 0.005 0.000 3.151 72 R HA 0.152 4.492 4.340 -0.000 0.000 0.283 72 R C 0.221 176.513 176.300 -0.013 0.000 1.140 72 R CA 0.332 56.432 56.100 -0.000 0.000 1.162 72 R CB -0.086 30.217 30.300 0.006 0.000 1.121 72 R HN 0.808 nan 8.270 nan 0.000 0.552 73 N N -0.436 118.251 118.700 -0.021 0.000 1.900 73 N HA -0.030 4.710 4.740 -0.000 0.000 0.227 73 N C -1.050 174.434 175.510 -0.042 0.000 1.411 73 N CA -0.171 52.854 53.050 -0.041 0.000 0.780 73 N CB 0.471 38.919 38.487 -0.065 0.000 1.082 73 N HN 0.422 nan 8.380 nan 0.000 0.505 74 D N 2.142 122.531 120.400 -0.019 0.000 6.368 74 D HA -0.183 4.457 4.640 -0.000 0.000 0.115 74 D C 0.243 176.549 176.300 0.009 0.000 0.928 74 D CA 1.420 55.424 54.000 0.006 0.000 0.877 74 D CB 0.560 41.371 40.800 0.019 0.000 1.330 74 D HN 0.312 nan 8.370 nan 0.000 0.733 75 R N 1.622 122.155 120.500 0.054 0.000 3.151 75 R HA 0.590 4.930 4.340 -0.000 0.000 0.231 75 R C 0.411 176.878 176.300 0.277 0.000 1.511 75 R CA -0.803 55.375 56.100 0.129 0.000 1.047 75 R CB 1.101 31.386 30.300 -0.026 0.000 1.565 75 R HN 0.246 nan 8.270 nan 0.000 0.513 76 K N 1.025 121.698 120.400 0.455 0.000 3.513 76 K HA 0.090 4.410 4.320 -0.000 0.000 0.164 76 K C -1.303 175.436 176.600 0.232 0.000 1.041 76 K CA -0.183 56.281 56.287 0.294 0.000 0.761 76 K CB 0.513 33.122 32.500 0.181 0.000 0.811 76 K HN 0.394 nan 8.250 nan 0.000 0.510 77 K N 1.443 121.906 120.400 0.106 0.000 2.511 77 K HA 0.044 4.364 4.320 -0.000 0.000 0.277 77 K C -0.895 175.601 176.600 -0.174 0.000 1.025 77 K CA 0.711 56.740 56.287 -0.429 0.000 1.112 77 K CB 0.422 32.279 32.500 -1.071 0.000 0.859 77 K HN 0.368 nan 8.250 nan 0.000 0.485 78 A N 5.114 127.873 122.820 -0.101 0.000 2.401 78 A HA 0.667 4.987 4.320 -0.000 0.000 0.310 78 A C -1.049 176.512 177.584 -0.038 0.000 1.075 78 A CA -1.000 51.027 52.037 -0.016 0.000 0.746 78 A CB 0.867 19.915 19.000 0.080 0.000 1.277 78 A HN 0.700 nan 8.150 nan 0.000 0.425 79 I N 1.536 122.076 120.570 -0.050 0.000 2.509 79 I HA 0.585 4.755 4.170 -0.000 0.000 0.293 79 I C -0.400 175.694 176.117 -0.039 0.000 1.020 79 I CA -0.921 60.324 61.300 -0.091 0.000 1.088 79 I CB 2.199 40.125 38.000 -0.124 0.000 1.267 79 I HN 0.493 nan 8.210 nan 0.000 0.430 80 V N 2.649 122.535 119.914 -0.047 0.000 2.914 80 V HA 0.673 4.793 4.120 -0.000 0.000 0.314 80 V C -0.490 175.601 176.094 -0.005 0.000 1.084 80 V CA -0.911 61.396 62.300 0.011 0.000 0.963 80 V CB 1.926 33.805 31.823 0.094 0.000 1.025 80 V HN 0.848 nan 8.190 nan 0.000 0.432 81 R N 2.983 123.491 120.500 0.013 0.000 2.371 81 R HA 0.620 4.960 4.340 -0.000 0.000 0.312 81 R C -0.874 175.452 176.300 0.043 0.000 0.980 81 R CA -0.635 55.469 56.100 0.006 0.000 0.867 81 R CB 1.110 31.398 30.300 -0.020 0.000 1.163 81 R HN 0.908 nan 8.270 nan 0.000 0.492 82 L N 2.448 123.724 121.223 0.088 0.000 2.456 82 L HA 0.380 4.720 4.340 -0.000 0.000 0.246 82 L C 1.079 177.978 176.870 0.048 0.000 1.238 82 L CA -0.469 54.420 54.840 0.082 0.000 0.826 82 L CB 0.134 42.266 42.059 0.121 0.000 1.150 82 L HN 0.647 nan 8.230 nan 0.000 0.514 83 A N -0.144 122.700 122.820 0.040 0.000 2.257 83 A HA 0.176 4.496 4.320 -0.000 0.000 0.290 83 A C 0.948 178.547 177.584 0.026 0.000 1.201 83 A CA -0.309 51.743 52.037 0.025 0.000 0.863 83 A CB 0.208 19.221 19.000 0.021 0.000 1.256 83 A HN 0.777 nan 8.150 nan 0.000 0.506 84 E N -0.033 120.176 120.200 0.016 0.000 2.339 84 E HA -0.105 4.245 4.350 -0.000 0.000 0.201 84 E C 1.333 177.946 176.600 0.021 0.000 1.015 84 E CA 1.203 57.611 56.400 0.014 0.000 0.841 84 E CB -0.484 29.221 29.700 0.008 0.000 0.754 84 E HN 0.689 nan 8.360 nan 0.000 0.508 85 G N 1.218 110.033 108.800 0.025 0.000 3.180 85 G HA2 -0.044 3.916 3.960 -0.000 0.000 0.252 85 G HA3 -0.044 3.916 3.960 -0.000 0.000 0.252 85 G C -0.157 174.768 174.900 0.042 0.000 0.871 85 G CA -0.321 44.796 45.100 0.027 0.000 1.979 85 G HN 0.205 nan 8.290 nan 0.000 0.624 86 Q N 0.715 120.544 119.800 0.048 0.000 2.714 86 Q HA 0.211 4.551 4.340 -0.000 0.000 0.269 86 Q C 1.121 177.177 176.000 0.095 0.000 1.189 86 Q CA 1.310 57.163 55.803 0.083 0.000 1.039 86 Q CB 0.244 29.016 28.738 0.056 0.000 1.339 86 Q HN 1.007 nan 8.270 nan 0.000 0.537 87 S N -1.434 114.379 115.700 0.188 0.000 3.465 87 S HA -0.188 4.282 4.470 -0.000 0.000 0.849 87 S C -0.761 173.746 174.600 -0.154 0.000 1.200 87 S CA 0.345 58.618 58.200 0.122 0.000 0.947 87 S CB -1.090 62.153 63.200 0.071 0.000 0.609 87 S HN 0.886 nan 8.310 nan 0.000 0.300 88 I N -1.456 118.894 120.570 -0.367 0.000 2.439 88 I HA 0.816 4.986 4.170 -0.000 0.000 0.285 88 I C 0.525 176.604 176.117 -0.063 0.000 1.021 88 I CA -0.511 60.595 61.300 -0.324 0.000 1.091 88 I CB 1.149 38.694 38.000 -0.757 0.000 1.242 88 I HN 1.020 nan 8.210 nan 0.000 0.439 89 E N 4.327 124.558 120.200 0.052 0.000 3.486 89 E HA -0.396 3.954 4.350 -0.000 0.000 0.453 89 E C 0.839 177.465 176.600 0.042 0.000 1.625 89 E CA 2.325 58.762 56.400 0.062 0.000 1.338 89 E CB -1.075 28.690 29.700 0.108 0.000 1.366 89 E HN 0.973 nan 8.360 nan 0.000 0.423 90 A N -0.892 121.963 122.820 0.059 0.000 2.733 90 A HA 0.239 4.559 4.320 -0.000 0.000 0.232 90 A C 0.571 178.201 177.584 0.077 0.000 1.251 90 A CA -0.301 51.770 52.037 0.057 0.000 1.015 90 A CB 0.735 19.764 19.000 0.049 0.000 1.291 90 A HN 0.203 nan 8.150 nan 0.000 0.595 91 L N 0.633 121.914 121.223 0.097 0.000 2.949 91 L HA 0.170 4.510 4.340 -0.000 0.000 0.263 91 L C 1.437 178.372 176.870 0.109 0.000 1.190 91 L CA 1.378 56.292 54.840 0.122 0.000 1.022 91 L CB -1.758 40.413 42.059 0.186 0.000 1.313 91 L HN 0.568 nan 8.230 nan 0.000 0.413 92 A N -0.650 122.228 122.820 0.097 0.000 1.948 92 A HA 0.349 4.669 4.320 -0.000 0.000 0.197 92 A C 2.045 179.633 177.584 0.006 0.000 1.911 92 A CA 0.575 52.667 52.037 0.091 0.000 1.011 92 A CB -0.906 18.233 19.000 0.232 0.000 1.119 92 A HN 0.314 nan 8.150 nan 0.000 0.621 93 G N 0.546 109.365 108.800 0.031 0.000 2.743 93 G HA2 -0.176 3.784 3.960 -0.000 0.000 0.222 93 G HA3 -0.176 3.784 3.960 -0.000 0.000 0.222 93 G C 0.780 175.761 174.900 0.136 0.000 1.085 93 G CA 1.087 46.211 45.100 0.041 0.000 0.716 93 G HN 0.709 nan 8.290 nan 0.000 0.604 94 Q N 0.000 119.906 119.800 0.177 0.000 2.315 94 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 94 Q CA 0.000 55.959 55.803 0.259 0.000 1.022 94 Q CB 0.000 28.954 28.738 0.360 0.000 1.108 94 Q HN 0.000 nan 8.270 nan 0.000 0.481