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 3oaq_1_F DATA FIRST_RESID 1 DATA SEQUENCE MRHYEIVFMV HPDQSEQVPG MIERYTAAIT GAEGKIHRLE DWGRRQLAYP DATA SEQUENCE INKLHKAHYV LMNVEAPQEV IDELETTFRF NDAVIRSMVM RTKHAVTEAS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.142 176.300 -0.264 0.000 1.140 1 M CA 0.000 55.229 55.300 -0.119 0.000 0.988 1 M CB 0.000 32.542 32.600 -0.097 0.000 1.302 2 R N 2.023 122.354 120.500 -0.282 0.000 2.546 2 R HA 0.604 4.944 4.340 -0.001 0.000 0.266 2 R C -0.413 175.451 176.300 -0.726 0.000 1.086 2 R CA -0.631 55.182 56.100 -0.479 0.000 1.160 2 R CB 0.934 30.984 30.300 -0.416 0.000 1.138 2 R HN 0.613 nan 8.270 nan 0.000 0.567 3 H N -0.163 118.626 119.070 -0.468 0.000 2.630 3 H HA 0.399 4.955 4.556 -0.001 0.000 0.343 3 H C -0.836 174.077 175.328 -0.692 0.000 1.232 3 H CA -0.322 55.511 56.048 -0.358 0.000 1.294 3 H CB 1.280 30.989 29.762 -0.088 0.000 1.746 3 H HN 0.416 nan 8.280 nan 0.000 0.593 4 Y N -0.767 119.644 120.300 0.184 0.000 2.581 4 Y HA 0.146 4.695 4.550 -0.001 0.000 0.337 4 Y C -0.281 175.686 175.900 0.112 0.000 1.108 4 Y CA -0.856 57.313 58.100 0.115 0.000 1.033 4 Y CB 1.887 40.394 38.460 0.077 0.000 1.318 4 Y HN 0.568 nan 8.280 nan 0.000 0.459 5 E N 2.857 123.216 120.200 0.266 0.000 2.101 5 E HA 0.566 4.916 4.350 -0.001 0.000 0.260 5 E C -1.450 175.241 176.600 0.152 0.000 0.897 5 E CA -0.151 56.355 56.400 0.176 0.000 0.744 5 E CB 0.511 30.291 29.700 0.134 0.000 1.140 5 E HN 0.503 nan 8.360 nan 0.000 0.419 6 I N 3.956 124.607 120.570 0.136 0.000 2.460 6 I HA 0.402 4.572 4.170 -0.001 0.000 0.298 6 I C -0.543 175.584 176.117 0.017 0.000 0.989 6 I CA -1.131 60.239 61.300 0.117 0.000 1.173 6 I CB 1.938 40.057 38.000 0.199 0.000 1.338 6 I HN 0.293 nan 8.210 nan 0.000 0.456 7 V N 7.838 127.723 119.914 -0.047 0.000 2.763 7 V HA 0.317 4.436 4.120 -0.001 0.000 0.257 7 V C -0.859 175.063 176.094 -0.286 0.000 0.906 7 V CA -0.460 61.691 62.300 -0.249 0.000 0.894 7 V CB 0.460 32.147 31.823 -0.226 0.000 1.052 7 V HN 0.555 nan 8.190 nan 0.000 0.491 8 F N 4.933 124.659 119.950 -0.373 0.000 2.371 8 F HA 0.872 5.398 4.527 -0.001 0.000 0.329 8 F C -0.052 175.510 175.800 -0.396 0.000 1.107 8 F CA -0.919 56.794 58.000 -0.479 0.000 1.137 8 F CB 1.122 39.662 39.000 -0.766 0.000 1.214 8 F HN 0.450 nan 8.300 nan 0.000 0.536 9 M N 2.585 122.013 119.600 -0.288 0.000 2.326 9 M HA 0.788 5.267 4.480 -0.001 0.000 0.306 9 M C -1.958 174.279 176.300 -0.105 0.000 1.054 9 M CA -0.887 54.176 55.300 -0.396 0.000 0.922 9 M CB 1.810 33.868 32.600 -0.903 0.000 1.632 9 M HN 0.488 nan 8.290 nan 0.000 0.436 10 V N 1.261 121.186 119.914 0.018 0.000 2.850 10 V HA 0.337 4.457 4.120 -0.001 0.000 0.315 10 V C -0.242 175.938 176.094 0.145 0.000 1.064 10 V CA -0.644 61.727 62.300 0.118 0.000 0.979 10 V CB 1.875 33.800 31.823 0.168 0.000 1.039 10 V HN 0.937 nan 8.190 nan 0.000 0.452 11 H N 5.311 124.397 119.070 0.027 0.000 2.848 11 H HA 0.114 4.670 4.556 -0.001 0.000 0.317 11 H C -1.463 173.883 175.328 0.030 0.000 1.046 11 H CA -1.562 54.498 56.048 0.020 0.000 1.470 11 H CB 1.573 31.338 29.762 0.004 0.000 1.483 11 H HN 0.393 nan 8.280 nan 0.000 0.548 12 P HA -0.179 nan 4.420 nan 0.000 0.223 12 P C 0.597 177.865 177.300 -0.054 0.000 1.144 12 P CA 0.990 64.170 63.100 0.134 0.000 0.783 12 P CB 0.417 32.216 31.700 0.164 0.000 0.771 13 D N -0.888 119.297 120.400 -0.359 0.000 2.162 13 D HA -0.073 4.567 4.640 -0.001 0.000 0.203 13 D C 1.676 177.806 176.300 -0.284 0.000 0.967 13 D CA 1.017 54.752 54.000 -0.441 0.000 0.840 13 D CB -0.168 40.137 40.800 -0.824 0.000 0.972 13 D HN 0.066 nan 8.370 nan 0.000 0.482 14 Q N 0.175 119.823 119.800 -0.253 0.000 2.201 14 Q HA 0.111 4.451 4.340 -0.001 0.000 0.217 14 Q C 0.847 176.796 176.000 -0.085 0.000 0.860 14 Q CA -0.060 55.670 55.803 -0.122 0.000 0.984 14 Q CB 0.354 29.052 28.738 -0.066 0.000 1.095 14 Q HN -0.059 nan 8.270 nan 0.000 0.477 15 S N 0.319 115.966 115.700 -0.089 0.000 2.723 15 S HA -0.088 4.381 4.470 -0.001 0.000 0.231 15 S C 0.502 174.975 174.600 -0.212 0.000 0.967 15 S CA 0.681 58.801 58.200 -0.133 0.000 0.958 15 S CB 0.202 63.380 63.200 -0.036 0.000 0.778 15 S HN 0.327 nan 8.310 nan 0.000 0.537 16 E N -0.549 119.570 120.200 -0.135 0.000 2.485 16 E HA 0.217 4.567 4.350 -0.001 0.000 0.213 16 E C 1.388 177.932 176.600 -0.093 0.000 0.923 16 E CA -0.066 56.268 56.400 -0.110 0.000 1.054 16 E CB -0.155 29.504 29.700 -0.068 0.000 1.077 16 E HN 0.157 nan 8.360 nan 0.000 0.509 17 Q N 0.892 120.641 119.800 -0.086 0.000 2.415 17 Q HA 0.070 4.410 4.340 -0.001 0.000 0.206 17 Q C 1.344 177.296 176.000 -0.080 0.000 0.946 17 Q CA 0.234 55.995 55.803 -0.069 0.000 0.951 17 Q CB 0.338 29.044 28.738 -0.052 0.000 1.026 17 Q HN 0.211 nan 8.270 nan 0.000 0.510 18 V N 1.636 121.487 119.914 -0.104 0.000 2.283 18 V HA -0.154 3.966 4.120 -0.001 0.000 0.243 18 V C -0.684 175.388 176.094 -0.037 0.000 1.039 18 V CA 1.760 64.014 62.300 -0.077 0.000 1.016 18 V CB -1.671 30.010 31.823 -0.236 0.000 0.650 18 V HN 0.279 nan 8.190 nan 0.000 0.449 19 P HA -0.113 nan 4.420 nan 0.000 0.217 19 P C 1.824 179.099 177.300 -0.042 0.000 1.150 19 P CA 2.034 65.127 63.100 -0.012 0.000 0.832 19 P CB -0.303 31.395 31.700 -0.003 0.000 0.787 20 G N 0.297 109.060 108.800 -0.061 0.000 2.459 20 G HA2 -0.278 3.682 3.960 -0.001 0.000 0.217 20 G HA3 -0.278 3.682 3.960 -0.001 0.000 0.217 20 G C 1.697 176.508 174.900 -0.147 0.000 1.183 20 G CA 1.280 46.332 45.100 -0.080 0.000 0.776 20 G HN 0.179 nan 8.290 nan 0.000 0.552 21 M N -0.096 119.378 119.600 -0.210 0.000 2.106 21 M HA -0.051 4.428 4.480 -0.001 0.000 0.259 21 M C 2.552 178.485 176.300 -0.611 0.000 1.068 21 M CA 1.353 56.363 55.300 -0.485 0.000 1.100 21 M CB -0.367 31.957 32.600 -0.461 0.000 1.351 21 M HN 0.258 nan 8.290 nan 0.000 0.404 22 I N -0.373 120.054 120.570 -0.240 0.000 2.226 22 I HA -0.279 3.891 4.170 -0.001 0.000 0.245 22 I C 2.412 178.499 176.117 -0.050 0.000 1.100 22 I CA 1.311 62.573 61.300 -0.064 0.000 1.374 22 I CB -0.567 37.470 38.000 0.060 0.000 1.057 22 I HN 0.278 nan 8.210 nan 0.000 0.413 23 E N 1.545 121.706 120.200 -0.063 0.000 2.049 23 E HA -0.258 4.091 4.350 -0.001 0.000 0.198 23 E C 2.172 178.750 176.600 -0.037 0.000 1.007 23 E CA 1.735 58.115 56.400 -0.033 0.000 0.809 23 E CB -0.112 29.569 29.700 -0.033 0.000 0.749 23 E HN 0.183 nan 8.360 nan 0.000 0.450 24 R N -0.411 120.027 120.500 -0.103 0.000 2.103 24 R HA -0.125 4.214 4.340 -0.001 0.000 0.234 24 R C 2.585 178.932 176.300 0.078 0.000 1.132 24 R CA 2.219 58.287 56.100 -0.053 0.000 0.925 24 R CB -1.259 28.971 30.300 -0.117 0.000 0.842 24 R HN 0.443 nan 8.270 nan 0.000 0.430 25 Y N 0.375 120.663 120.300 -0.020 0.000 2.053 25 Y HA -0.331 4.219 4.550 -0.001 0.000 0.277 25 Y C 2.774 178.667 175.900 -0.011 0.000 1.159 25 Y CA 1.193 59.274 58.100 -0.032 0.000 1.125 25 Y CB -0.968 37.496 38.460 0.006 0.000 0.969 25 Y HN 0.355 nan 8.280 nan 0.000 0.492 26 T N -1.003 113.661 114.554 0.183 0.000 2.597 26 T HA -0.342 4.008 4.350 -0.001 0.000 0.267 26 T C 2.032 176.770 174.700 0.063 0.000 1.053 26 T CA 1.444 63.607 62.100 0.104 0.000 1.165 26 T CB -1.073 67.845 68.868 0.082 0.000 0.863 26 T HN 0.407 nan 8.240 nan 0.000 0.427 27 A N 2.151 125.000 122.820 0.049 0.000 2.009 27 A HA 0.051 4.370 4.320 -0.001 0.000 0.222 27 A C 2.788 180.386 177.584 0.022 0.000 1.175 27 A CA 2.634 54.688 52.037 0.028 0.000 0.651 27 A CB -1.422 17.588 19.000 0.018 0.000 0.815 27 A HN 0.969 nan 8.150 nan 0.000 0.459 28 A N -1.202 121.637 122.820 0.032 0.000 1.975 28 A HA 0.174 4.494 4.320 -0.001 0.000 0.215 28 A C 2.014 179.594 177.584 -0.006 0.000 1.170 28 A CA 1.219 53.260 52.037 0.006 0.000 0.656 28 A CB -0.386 18.612 19.000 -0.003 0.000 0.821 28 A HN 0.412 nan 8.150 nan 0.000 0.449 29 I N 0.433 121.009 120.570 0.009 0.000 2.202 29 I HA -0.196 3.973 4.170 -0.001 0.000 0.242 29 I C 2.844 178.961 176.117 -0.000 0.000 1.091 29 I CA 2.057 63.357 61.300 0.001 0.000 1.368 29 I CB -0.232 37.778 38.000 0.017 0.000 1.058 29 I HN 0.500 nan 8.210 nan 0.000 0.410 30 T N -2.223 112.336 114.554 0.009 0.000 2.915 30 T HA -0.036 4.314 4.350 -0.001 0.000 0.269 30 T C 2.006 176.709 174.700 0.004 0.000 1.071 30 T CA 0.884 62.988 62.100 0.007 0.000 1.132 30 T CB -1.036 67.841 68.868 0.015 0.000 0.878 30 T HN 0.380 nan 8.240 nan 0.000 0.479 31 G N 1.024 109.825 108.800 0.002 0.000 2.484 31 G HA2 0.243 4.203 3.960 -0.001 0.000 0.218 31 G HA3 0.243 4.203 3.960 -0.001 0.000 0.218 31 G C 1.302 176.198 174.900 -0.007 0.000 1.130 31 G CA 0.292 45.391 45.100 -0.003 0.000 0.784 31 G HN 0.763 nan 8.290 nan 0.000 0.543 32 A N 0.051 122.865 122.820 -0.010 0.000 2.640 32 A HA 0.479 4.799 4.320 -0.001 0.000 0.282 32 A C 0.814 178.394 177.584 -0.007 0.000 1.357 32 A CA 0.241 52.270 52.037 -0.012 0.000 0.946 32 A CB -0.404 18.584 19.000 -0.018 0.000 1.065 32 A HN 0.383 nan 8.150 nan 0.000 0.541 33 E N -1.357 118.841 120.200 -0.002 0.000 2.805 33 E HA -0.219 4.131 4.350 -0.001 0.000 0.266 33 E C 0.829 177.430 176.600 0.001 0.000 1.092 33 E CA 0.492 56.893 56.400 0.002 0.000 0.781 33 E CB -1.547 28.155 29.700 0.004 0.000 1.379 33 E HN 0.792 nan 8.360 nan 0.000 0.433 34 G N 0.602 109.399 108.800 -0.006 0.000 2.543 34 G HA2 0.534 4.494 3.960 -0.001 0.000 0.290 34 G HA3 0.534 4.494 3.960 -0.001 0.000 0.290 34 G C -0.284 174.600 174.900 -0.027 0.000 1.310 34 G CA -0.412 44.679 45.100 -0.016 0.000 1.025 34 G HN 0.068 nan 8.290 nan 0.000 0.502 35 K N -0.938 119.414 120.400 -0.080 0.000 2.546 35 K HA 0.445 4.764 4.320 -0.001 0.000 0.264 35 K C -0.683 175.750 176.600 -0.278 0.000 0.937 35 K CA -0.823 55.393 56.287 -0.119 0.000 0.833 35 K CB 2.155 34.622 32.500 -0.055 0.000 1.378 35 K HN 0.643 nan 8.250 nan 0.000 0.432 36 I N -1.221 119.257 120.570 -0.153 0.000 2.612 36 I HA 0.331 4.500 4.170 -0.001 0.000 0.295 36 I C -0.246 175.825 176.117 -0.077 0.000 1.011 36 I CA -0.417 60.815 61.300 -0.115 0.000 1.326 36 I CB 0.774 38.790 38.000 0.025 0.000 1.427 36 I HN 0.769 nan 8.210 nan 0.000 0.537 37 H N 2.901 122.032 119.070 0.101 0.000 3.052 37 H HA 0.402 4.958 4.556 -0.001 0.000 0.257 37 H C -0.345 175.029 175.328 0.078 0.000 1.193 37 H CA -0.601 55.497 56.048 0.085 0.000 1.072 37 H CB 0.791 30.605 29.762 0.088 0.000 1.685 37 H HN 0.655 nan 8.280 nan 0.000 0.630 38 R N 0.900 121.510 120.500 0.184 0.000 3.012 38 R HA 0.416 4.756 4.340 -0.001 0.000 0.287 38 R C -2.787 173.584 176.300 0.118 0.000 0.990 38 R CA -0.828 55.358 56.100 0.143 0.000 0.839 38 R CB 0.807 31.194 30.300 0.144 0.000 1.317 38 R HN 0.022 nan 8.270 nan 0.000 0.518 39 L N 1.087 122.375 121.223 0.109 0.000 3.206 39 L HA 0.404 4.744 4.340 -0.001 0.000 0.260 39 L C -1.939 174.989 176.870 0.096 0.000 0.959 39 L CA 0.046 54.937 54.840 0.085 0.000 1.061 39 L CB 1.969 44.082 42.059 0.090 0.000 1.760 39 L HN 0.832 nan 8.230 nan 0.000 0.495 40 E N 3.198 123.430 120.200 0.053 0.000 2.361 40 E HA 0.212 4.562 4.350 -0.001 0.000 0.270 40 E C -1.488 175.118 176.600 0.009 0.000 0.911 40 E CA -0.610 55.883 56.400 0.154 0.000 0.818 40 E CB 1.898 31.887 29.700 0.481 0.000 1.332 40 E HN 0.484 nan 8.360 nan 0.000 0.402 41 D N 3.091 123.554 120.400 0.105 0.000 2.713 41 D HA 0.027 4.667 4.640 -0.001 0.000 0.229 41 D C 0.101 176.471 176.300 0.117 0.000 1.136 41 D CA -0.486 53.549 54.000 0.058 0.000 1.010 41 D CB 0.003 40.877 40.800 0.122 0.000 1.084 41 D HN 0.445 nan 8.370 nan 0.000 0.495 42 W N 2.716 123.948 121.300 -0.114 0.000 2.708 42 W HA 0.120 4.780 4.660 -0.000 0.000 0.256 42 W C 1.639 178.010 176.519 -0.247 0.000 1.243 42 W CA 0.306 57.565 57.345 -0.144 0.000 1.261 42 W CB -1.519 27.871 29.460 -0.117 0.000 1.142 42 W HN 0.420 nan 8.180 nan 0.000 0.645 43 G N 0.786 109.424 108.800 -0.270 0.000 2.606 43 G HA2 -0.348 3.612 3.960 -0.001 0.000 0.285 43 G HA3 -0.348 3.612 3.960 -0.001 0.000 0.285 43 G C 0.083 174.727 174.900 -0.426 0.000 1.311 43 G CA -0.249 44.489 45.100 -0.604 0.000 0.922 43 G HN 0.264 nan 8.290 nan 0.000 0.559 44 R N 0.252 120.669 120.500 -0.139 0.000 2.449 44 R HA 0.435 4.774 4.340 -0.001 0.000 0.296 44 R C 0.950 177.272 176.300 0.037 0.000 1.047 44 R CA 0.484 56.614 56.100 0.050 0.000 1.018 44 R CB 0.588 30.962 30.300 0.123 0.000 0.962 44 R HN 0.679 nan 8.270 nan 0.000 0.428 45 R N 2.144 122.697 120.500 0.088 0.000 2.744 45 R HA 0.163 4.503 4.340 -0.001 0.000 0.279 45 R C -1.155 175.170 176.300 0.042 0.000 0.977 45 R CA -0.943 55.152 56.100 -0.009 0.000 0.906 45 R CB 1.605 31.783 30.300 -0.204 0.000 1.197 45 R HN 0.519 nan 8.270 nan 0.000 0.463 46 Q N 3.122 122.918 119.800 -0.006 0.000 2.352 46 Q HA 0.237 4.576 4.340 -0.001 0.000 0.260 46 Q C -0.930 175.070 176.000 0.000 0.000 0.976 46 Q CA -0.034 55.783 55.803 0.022 0.000 0.881 46 Q CB 0.929 29.664 28.738 -0.005 0.000 1.235 46 Q HN 0.570 nan 8.270 nan 0.000 0.419 47 L N 2.915 124.159 121.223 0.034 0.000 2.456 47 L HA 0.388 4.728 4.340 -0.001 0.000 0.257 47 L C 0.964 177.775 176.870 -0.097 0.000 1.162 47 L CA -0.080 54.740 54.840 -0.034 0.000 0.808 47 L CB 0.696 42.724 42.059 -0.053 0.000 1.136 47 L HN 0.959 nan 8.230 nan 0.000 0.466 48 A N 1.431 124.138 122.820 -0.188 0.000 1.898 48 A HA 0.008 4.327 4.320 -0.001 0.000 0.214 48 A C 0.360 177.927 177.584 -0.028 0.000 1.183 48 A CA 1.019 52.990 52.037 -0.109 0.000 0.622 48 A CB -0.172 18.789 19.000 -0.064 0.000 0.824 48 A HN 0.692 nan 8.150 nan 0.000 0.444 49 Y N -3.960 116.371 120.300 0.051 0.000 2.605 49 Y HA 0.698 5.248 4.550 -0.001 0.000 0.343 49 Y C -3.174 172.772 175.900 0.077 0.000 1.036 49 Y CA -3.468 54.661 58.100 0.049 0.000 1.065 49 Y CB 0.617 39.100 38.460 0.039 0.000 1.288 49 Y HN -0.178 nan 8.280 nan 0.000 0.481 50 P HA 0.261 nan 4.420 nan 0.000 0.238 50 P C -0.478 176.971 177.300 0.248 0.000 1.794 50 P CA 0.098 63.346 63.100 0.247 0.000 1.088 50 P CB 0.021 31.871 31.700 0.250 0.000 1.923 51 I N 2.369 123.083 120.570 0.240 0.000 2.668 51 I HA -0.062 4.108 4.170 -0.001 0.000 0.285 51 I C 0.995 177.154 176.117 0.071 0.000 1.168 51 I CA 0.623 62.056 61.300 0.222 0.000 1.424 51 I CB 0.010 38.133 38.000 0.204 0.000 1.377 51 I HN 0.370 nan 8.210 nan 0.000 0.560 52 N N 4.650 123.379 118.700 0.048 0.000 2.800 52 N HA -0.258 4.482 4.740 -0.001 0.000 0.250 52 N C -0.169 175.316 175.510 -0.042 0.000 1.078 52 N CA 1.485 54.525 53.050 -0.017 0.000 0.804 52 N CB -0.683 37.764 38.487 -0.066 0.000 1.135 52 N HN 0.795 nan 8.380 nan 0.000 0.565 53 K N -0.745 119.652 120.400 -0.005 0.000 6.766 53 K HA -0.121 4.198 4.320 -0.001 0.000 0.584 53 K C -0.512 176.047 176.600 -0.068 0.000 2.569 53 K CA 0.572 56.847 56.287 -0.019 0.000 2.020 53 K CB -0.560 31.923 32.500 -0.028 0.000 2.476 53 K HN 0.316 nan 8.250 nan 0.000 0.221 54 L N 3.164 124.319 121.223 -0.112 0.000 2.149 54 L HA -0.183 4.156 4.340 -0.001 0.000 0.464 54 L C -0.046 176.704 176.870 -0.200 0.000 1.003 54 L CA 1.288 55.972 54.840 -0.259 0.000 1.247 54 L CB -0.433 41.545 42.059 -0.134 0.000 1.117 54 L HN 0.932 nan 8.230 nan 0.000 0.567 55 H N 6.566 125.658 119.070 0.037 0.000 2.546 55 H HA 0.559 5.114 4.556 -0.001 0.000 0.365 55 H C 0.183 175.542 175.328 0.051 0.000 1.220 55 H CA -0.109 55.958 56.048 0.033 0.000 1.386 55 H CB 0.680 30.458 29.762 0.027 0.000 1.510 55 H HN 0.432 nan 8.280 nan 0.000 0.591 56 K N -0.596 119.913 120.400 0.181 0.000 4.950 56 K HA 0.096 4.416 4.320 -0.001 0.000 0.899 56 K C -1.511 175.185 176.600 0.159 0.000 2.003 56 K CA 0.499 56.879 56.287 0.156 0.000 1.492 56 K CB -0.884 31.700 32.500 0.139 0.000 2.919 56 K HN 0.995 nan 8.250 nan 0.000 0.166 57 A N 2.747 125.700 122.820 0.222 0.000 2.475 57 A HA 0.519 4.839 4.320 -0.001 0.000 0.301 57 A C -1.330 176.427 177.584 0.288 0.000 1.059 57 A CA -0.648 51.507 52.037 0.197 0.000 0.710 57 A CB 1.225 20.253 19.000 0.046 0.000 1.288 57 A HN 0.702 nan 8.150 nan 0.000 0.408 58 H N 1.455 120.594 119.070 0.116 0.000 3.092 58 H HA 0.440 4.995 4.556 -0.001 0.000 0.263 58 H C -0.992 174.360 175.328 0.039 0.000 1.611 58 H CA 0.304 56.425 56.048 0.122 0.000 1.457 58 H CB -0.597 29.212 29.762 0.078 0.000 1.731 58 H HN 0.528 nan 8.280 nan 0.000 0.532 59 Y N 2.629 122.858 120.300 -0.118 0.000 2.597 59 Y HA 0.201 4.751 4.550 -0.001 0.000 0.336 59 Y C 0.153 175.774 175.900 -0.465 0.000 1.216 59 Y CA -0.026 57.930 58.100 -0.239 0.000 1.463 59 Y CB 0.652 39.086 38.460 -0.043 0.000 1.303 59 Y HN 0.257 nan 8.280 nan 0.000 0.576 60 V N 5.090 124.590 119.914 -0.690 0.000 2.668 60 V HA 0.271 4.391 4.120 -0.001 0.000 0.304 60 V C -0.940 174.580 176.094 -0.957 0.000 1.071 60 V CA -0.907 60.893 62.300 -0.833 0.000 0.894 60 V CB 1.892 33.176 31.823 -0.897 0.000 1.008 60 V HN 0.513 nan 8.190 nan 0.000 0.425 61 L N 4.450 125.121 121.223 -0.920 0.000 2.360 61 L HA 0.696 5.036 4.340 -0.001 0.000 0.271 61 L C 0.215 176.951 176.870 -0.224 0.000 1.057 61 L CA 0.326 54.788 54.840 -0.631 0.000 0.803 61 L CB 1.750 43.415 42.059 -0.657 0.000 1.207 61 L HN 0.779 nan 8.230 nan 0.000 0.445 62 M N 2.002 121.564 119.600 -0.064 0.000 3.150 62 M HA 0.428 4.908 4.480 -0.001 0.000 0.198 62 M C -0.501 175.864 176.300 0.107 0.000 1.867 62 M CA 0.286 55.628 55.300 0.070 0.000 1.442 62 M CB 0.080 32.774 32.600 0.157 0.000 1.090 62 M HN 0.728 nan 8.290 nan 0.000 0.600 63 N N -0.125 118.655 118.700 0.134 0.000 2.394 63 N HA -0.058 4.682 4.740 -0.001 0.000 0.288 63 N C -1.845 173.767 175.510 0.170 0.000 1.501 63 N CA 0.432 53.581 53.050 0.164 0.000 0.707 63 N CB -0.463 38.115 38.487 0.152 0.000 0.936 63 N HN 0.220 nan 8.380 nan 0.000 0.475 64 V N 1.111 121.142 119.914 0.196 0.000 2.971 64 V HA 0.467 4.586 4.120 -0.001 0.000 0.309 64 V C -0.230 175.957 176.094 0.155 0.000 1.130 64 V CA -0.753 61.623 62.300 0.126 0.000 0.964 64 V CB 2.229 34.131 31.823 0.131 0.000 1.029 64 V HN 0.528 nan 8.190 nan 0.000 0.427 65 E N 2.421 122.622 120.200 0.002 0.000 2.073 65 E HA 0.729 5.078 4.350 -0.001 0.000 0.269 65 E C -0.709 175.870 176.600 -0.035 0.000 0.917 65 E CA -0.269 56.124 56.400 -0.012 0.000 0.757 65 E CB 1.232 30.964 29.700 0.053 0.000 1.111 65 E HN 0.931 nan 8.360 nan 0.000 0.410 66 A N 5.021 127.860 122.820 0.032 0.000 2.606 66 A HA 0.638 4.957 4.320 -0.001 0.000 0.293 66 A C -2.817 174.818 177.584 0.084 0.000 1.082 66 A CA -1.429 50.637 52.037 0.049 0.000 0.685 66 A CB 1.663 20.696 19.000 0.056 0.000 1.284 66 A HN 0.505 nan 8.150 nan 0.000 0.408 67 P HA 0.119 nan 4.420 nan 0.000 0.272 67 P C -0.276 177.055 177.300 0.051 0.000 1.223 67 P CA -0.023 63.095 63.100 0.030 0.000 0.784 67 P CB 0.635 32.336 31.700 0.001 0.000 0.923 68 Q N 0.680 120.513 119.800 0.055 0.000 2.319 68 Q HA -0.046 4.294 4.340 -0.001 0.000 0.217 68 Q C 0.658 176.650 176.000 -0.013 0.000 0.924 68 Q CA 0.716 56.548 55.803 0.049 0.000 0.964 68 Q CB -0.161 28.614 28.738 0.062 0.000 1.025 68 Q HN 0.524 nan 8.270 nan 0.000 0.465 69 E N 1.000 121.182 120.200 -0.030 0.000 2.175 69 E HA -0.075 4.274 4.350 -0.001 0.000 0.193 69 E C 1.956 178.501 176.600 -0.091 0.000 0.962 69 E CA 1.177 57.543 56.400 -0.056 0.000 0.981 69 E CB 0.109 29.782 29.700 -0.045 0.000 1.093 69 E HN 0.219 nan 8.360 nan 0.000 0.483 70 V N 0.902 120.762 119.914 -0.090 0.000 2.453 70 V HA -0.237 3.883 4.120 -0.001 0.000 0.252 70 V C 2.537 178.517 176.094 -0.190 0.000 1.068 70 V CA 1.748 63.972 62.300 -0.127 0.000 1.070 70 V CB -0.913 30.851 31.823 -0.098 0.000 0.664 70 V HN 0.241 nan 8.190 nan 0.000 0.461 71 I N 1.930 122.389 120.570 -0.185 0.000 2.194 71 I HA -0.244 3.926 4.170 -0.001 0.000 0.246 71 I C 2.098 178.034 176.117 -0.301 0.000 1.093 71 I CA 2.347 63.466 61.300 -0.302 0.000 1.355 71 I CB -0.629 37.131 38.000 -0.400 0.000 1.046 71 I HN 0.487 nan 8.210 nan 0.000 0.413 72 D N -0.037 120.232 120.400 -0.218 0.000 2.103 72 D HA -0.244 4.395 4.640 -0.001 0.000 0.199 72 D C 2.183 178.349 176.300 -0.224 0.000 0.978 72 D CA 1.469 55.356 54.000 -0.190 0.000 0.829 72 D CB -0.278 40.446 40.800 -0.127 0.000 0.981 72 D HN 0.534 nan 8.370 nan 0.000 0.464 73 E N -0.471 119.600 120.200 -0.216 0.000 2.136 73 E HA -0.269 4.081 4.350 -0.001 0.000 0.202 73 E C 2.137 178.519 176.600 -0.363 0.000 1.019 73 E CA 1.196 57.452 56.400 -0.240 0.000 0.819 73 E CB -0.322 29.256 29.700 -0.203 0.000 0.739 73 E HN 0.294 nan 8.360 nan 0.000 0.458 74 L N 1.157 122.096 121.223 -0.474 0.000 2.056 74 L HA -0.169 4.170 4.340 -0.001 0.000 0.207 74 L C 2.155 178.438 176.870 -0.979 0.000 1.078 74 L CA 1.873 56.204 54.840 -0.849 0.000 0.749 74 L CB -0.270 41.298 42.059 -0.818 0.000 0.901 74 L HN 0.177 nan 8.230 nan 0.000 0.433 75 E N -0.921 118.970 120.200 -0.515 0.000 2.038 75 E HA -0.266 4.084 4.350 -0.001 0.000 0.195 75 E C 2.005 178.502 176.600 -0.172 0.000 1.000 75 E CA 2.130 58.382 56.400 -0.247 0.000 0.803 75 E CB -0.553 29.072 29.700 -0.125 0.000 0.750 75 E HN 0.706 nan 8.360 nan 0.000 0.448 76 T N 0.195 114.643 114.554 -0.177 0.000 2.652 76 T HA -0.200 4.150 4.350 -0.001 0.000 0.267 76 T C 2.196 176.865 174.700 -0.053 0.000 1.039 76 T CA 2.151 64.196 62.100 -0.091 0.000 1.153 76 T CB -1.266 67.537 68.868 -0.109 0.000 0.863 76 T HN 0.173 nan 8.240 nan 0.000 0.428 77 T N 0.495 114.946 114.554 -0.172 0.000 2.946 77 T HA 0.019 4.368 4.350 -0.001 0.000 0.271 77 T C 1.519 176.251 174.700 0.053 0.000 1.104 77 T CA 0.757 62.817 62.100 -0.066 0.000 1.114 77 T CB -0.936 67.828 68.868 -0.173 0.000 0.867 77 T HN 0.542 nan 8.240 nan 0.000 0.513 78 F N 0.693 120.594 119.950 -0.082 0.000 2.748 78 F HA 0.131 4.657 4.527 -0.000 0.000 0.299 78 F C 2.649 178.439 175.800 -0.017 0.000 1.154 78 F CA -0.421 57.529 58.000 -0.083 0.000 1.446 78 F CB 0.128 39.050 39.000 -0.130 0.000 1.112 78 F HN -0.003 nan 8.300 nan 0.000 0.584 79 R N -0.559 120.051 120.500 0.184 0.000 2.084 79 R HA 0.023 4.363 4.340 -0.001 0.000 0.209 79 R C 1.881 178.265 176.300 0.140 0.000 1.173 79 R CA 0.302 56.480 56.100 0.130 0.000 1.053 79 R CB -1.405 28.953 30.300 0.098 0.000 0.948 79 R HN 0.171 nan 8.270 nan 0.000 0.460 80 F N 2.895 122.851 119.950 0.011 0.000 2.141 80 F HA -0.190 4.337 4.527 -0.000 0.000 0.300 80 F C 0.793 176.606 175.800 0.021 0.000 1.079 80 F CA 1.184 59.187 58.000 0.005 0.000 1.264 80 F CB -0.150 38.841 39.000 -0.014 0.000 1.011 80 F HN -0.041 nan 8.300 nan 0.000 0.487 81 N N 1.440 120.207 118.700 0.113 0.000 2.401 81 N HA -0.038 4.702 4.740 -0.001 0.000 0.255 81 N C 0.513 176.025 175.510 0.004 0.000 1.110 81 N CA 0.141 53.214 53.050 0.038 0.000 0.949 81 N CB 0.516 39.086 38.487 0.138 0.000 1.110 81 N HN 0.244 nan 8.380 nan 0.000 0.490 82 D N 2.758 123.126 120.400 -0.054 0.000 2.178 82 D HA -0.111 4.528 4.640 -0.001 0.000 0.202 82 D C 1.534 177.848 176.300 0.023 0.000 0.974 82 D CA 0.780 54.765 54.000 -0.025 0.000 0.841 82 D CB 0.044 40.816 40.800 -0.046 0.000 0.953 82 D HN 0.643 nan 8.370 nan 0.000 0.478 83 A N 0.959 123.800 122.820 0.035 0.000 1.908 83 A HA -0.131 4.189 4.320 -0.001 0.000 0.218 83 A C 1.528 179.165 177.584 0.088 0.000 1.181 83 A CA 0.819 52.901 52.037 0.075 0.000 0.627 83 A CB -0.478 18.552 19.000 0.050 0.000 0.818 83 A HN 0.187 nan 8.150 nan 0.000 0.445 84 V N 2.971 122.925 119.914 0.068 0.000 2.389 84 V HA 0.435 4.554 4.120 -0.001 0.000 0.264 84 V C 0.190 176.292 176.094 0.013 0.000 1.049 84 V CA -0.755 61.578 62.300 0.055 0.000 0.932 84 V CB -0.259 31.585 31.823 0.035 0.000 1.011 84 V HN 0.406 nan 8.190 nan 0.000 0.475 85 I N 4.186 124.748 120.570 -0.013 0.000 3.432 85 I HA 0.564 4.734 4.170 -0.001 0.000 0.291 85 I C 0.889 176.970 176.117 -0.061 0.000 1.127 85 I CA -1.136 60.141 61.300 -0.040 0.000 0.962 85 I CB 0.041 38.003 38.000 -0.064 0.000 1.550 85 I HN 0.423 nan 8.210 nan 0.000 0.736 86 R N 2.127 122.600 120.500 -0.045 0.000 3.701 86 R HA -0.155 4.185 4.340 -0.001 0.000 0.137 86 R C -0.002 176.241 176.300 -0.094 0.000 0.381 86 R CA 0.718 56.792 56.100 -0.044 0.000 0.700 86 R CB -1.058 29.230 30.300 -0.021 0.000 1.380 86 R HN 0.969 nan 8.270 nan 0.000 0.416 87 S N 2.712 118.355 115.700 -0.095 0.000 2.677 87 S HA 0.817 5.287 4.470 -0.001 0.000 0.290 87 S C 0.271 174.829 174.600 -0.069 0.000 1.124 87 S CA -0.635 57.472 58.200 -0.155 0.000 1.017 87 S CB 2.146 65.121 63.200 -0.374 0.000 1.215 87 S HN 0.605 nan 8.310 nan 0.000 0.524 88 M N 0.948 120.517 119.600 -0.051 0.000 2.462 88 M HA 0.359 4.838 4.480 -0.001 0.000 0.275 88 M C -2.418 173.913 176.300 0.053 0.000 0.978 88 M CA -0.563 54.749 55.300 0.020 0.000 0.852 88 M CB 1.021 33.636 32.600 0.024 0.000 1.925 88 M HN 0.793 nan 8.290 nan 0.000 0.545 89 V N 6.001 125.958 119.914 0.073 0.000 2.667 89 V HA 0.776 4.895 4.120 -0.001 0.000 0.308 89 V C -0.848 175.311 176.094 0.109 0.000 1.048 89 V CA -0.386 61.962 62.300 0.079 0.000 0.928 89 V CB 2.198 34.016 31.823 -0.008 0.000 1.004 89 V HN 1.129 nan 8.190 nan 0.000 0.444 90 M N 3.263 122.974 119.600 0.186 0.000 2.631 90 M HA 0.574 5.054 4.480 -0.001 0.000 0.279 90 M C 0.112 176.563 176.300 0.252 0.000 1.179 90 M CA -0.995 54.419 55.300 0.189 0.000 1.222 90 M CB 1.106 33.787 32.600 0.134 0.000 1.709 90 M HN 0.648 nan 8.290 nan 0.000 0.678 91 R N -0.286 120.303 120.500 0.149 0.000 3.271 91 R HA 0.240 4.579 4.340 -0.001 0.000 0.245 91 R C 0.027 176.349 176.300 0.036 0.000 1.112 91 R CA 1.412 57.565 56.100 0.087 0.000 1.102 91 R CB 0.061 30.393 30.300 0.053 0.000 0.928 91 R HN 0.734 nan 8.270 nan 0.000 0.497 92 T N -0.639 113.905 114.554 -0.017 0.000 3.050 92 T HA 0.108 4.457 4.350 -0.001 0.000 0.113 92 T C -1.108 173.569 174.700 -0.038 0.000 0.760 92 T CA 0.059 62.134 62.100 -0.042 0.000 0.663 92 T CB -0.184 68.605 68.868 -0.132 0.000 1.815 92 T HN 0.652 nan 8.240 nan 0.000 0.289 93 K N 2.706 123.046 120.400 -0.100 0.000 3.012 93 K HA -0.291 4.029 4.320 -0.001 0.000 0.259 93 K C -1.207 175.213 176.600 -0.299 0.000 0.989 93 K CA 1.787 57.929 56.287 -0.242 0.000 0.728 93 K CB -2.961 29.463 32.500 -0.127 0.000 1.260 93 K HN 1.027 nan 8.250 nan 0.000 0.480 94 H N -2.899 116.063 119.070 -0.180 0.000 4.624 94 H HA 0.040 4.595 4.556 -0.001 0.000 0.308 94 H C 0.402 175.403 175.328 -0.544 0.000 0.677 94 H CA 0.131 55.849 56.048 -0.549 0.000 0.838 94 H CB -0.831 28.790 29.762 -0.235 0.000 1.079 94 H HN 0.713 nan 8.280 nan 0.000 0.326 95 A N 2.581 125.016 122.820 -0.643 0.000 2.429 95 A HA 0.564 4.884 4.320 -0.001 0.000 0.242 95 A C 0.726 178.263 177.584 -0.078 0.000 1.088 95 A CA 0.227 52.163 52.037 -0.170 0.000 0.784 95 A CB 0.341 19.442 19.000 0.168 0.000 1.038 95 A HN 0.993 nan 8.150 nan 0.000 0.501 96 V N -2.115 117.807 119.914 0.013 0.000 3.155 96 V HA 0.959 5.079 4.120 -0.001 0.000 0.313 96 V C -0.188 175.931 176.094 0.042 0.000 1.162 96 V CA -0.519 61.790 62.300 0.014 0.000 1.048 96 V CB 1.632 33.475 31.823 0.033 0.000 1.092 96 V HN 0.917 nan 8.190 nan 0.000 0.447 97 T N 1.565 116.138 114.554 0.032 0.000 2.933 97 T HA 0.668 5.018 4.350 -0.001 0.000 0.305 97 T C -0.385 174.342 174.700 0.045 0.000 1.092 97 T CA 0.383 62.510 62.100 0.044 0.000 1.008 97 T CB 1.587 70.468 68.868 0.021 0.000 1.102 97 T HN 1.648 nan 8.240 nan 0.000 0.469 98 E N 2.311 122.547 120.200 0.059 0.000 3.064 98 E HA -0.005 4.345 4.350 -0.001 0.000 0.247 98 E C 0.312 176.948 176.600 0.060 0.000 1.372 98 E CA 0.102 56.533 56.400 0.053 0.000 1.837 98 E CB -1.644 28.073 29.700 0.029 0.000 2.036 98 E HN 2.190 nan 8.360 nan 0.000 0.546 99 A N -0.067 122.772 122.820 0.031 0.000 6.366 99 A HA 0.173 4.492 4.320 -0.001 0.000 0.248 99 A C 0.719 178.305 177.584 0.003 0.000 2.181 99 A CA 2.570 54.617 52.037 0.016 0.000 0.702 99 A CB -2.240 16.779 19.000 0.032 0.000 1.003 99 A HN 2.443 nan 8.150 nan 0.000 0.367 100 S N 0.000 115.681 115.700 -0.032 0.000 2.498 100 S HA 0.000 4.470 4.470 -0.001 0.000 0.327 100 S CA 0.000 58.122 58.200 -0.130 0.000 1.107 100 S CB 0.000 63.170 63.200 -0.049 0.000 0.593 100 S HN 0.000 nan 8.310 nan 0.000 0.517