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 1bvk_1_D DATA FIRST_RESID 1 DATA SEQUENCE DIQMTQSPSS LSASVGDRVT ITcRASGNIH NYLAWYQQKP GKAPKLLIYY DATA SEQUENCE TTTLADGVPS RFSGSGSGTD YTFTISSLQP EDIATYYcQH FWSTPRTFGQ DATA SEQUENCE GTKVEIKR 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 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.325 176.300 0.041 0.000 2.045 1 D CA 0.000 54.029 54.000 0.048 0.000 0.868 1 D CB 0.000 40.822 40.800 0.036 0.000 0.688 2 I N 2.366 122.964 120.570 0.048 0.000 2.312 2 I HA 0.209 4.379 4.170 0.000 0.000 0.291 2 I C 0.005 176.154 176.117 0.053 0.000 1.031 2 I CA -0.560 60.722 61.300 -0.031 0.000 1.293 2 I CB 0.853 38.673 38.000 -0.299 0.000 1.403 2 I HN 0.176 nan 8.210 nan 0.000 0.484 3 Q N 5.390 125.210 119.800 0.033 0.000 2.256 3 Q HA 0.482 4.822 4.340 0.000 0.000 0.257 3 Q C -0.542 175.486 176.000 0.046 0.000 0.936 3 Q CA -1.011 54.824 55.803 0.053 0.000 0.903 3 Q CB 2.474 31.236 28.738 0.040 0.000 1.263 3 Q HN 0.457 nan 8.270 nan 0.000 0.440 4 M N 1.391 121.026 119.600 0.058 0.000 2.249 4 M HA 0.270 4.750 4.480 0.000 0.000 0.351 4 M C -0.541 175.789 176.300 0.049 0.000 1.180 4 M CA 0.078 55.404 55.300 0.042 0.000 1.127 4 M CB 1.306 33.920 32.600 0.024 0.000 1.546 4 M HN 0.417 nan 8.290 nan 0.000 0.461 5 T N 3.176 117.762 114.554 0.053 0.000 3.009 5 T HA 0.348 4.698 4.350 0.000 0.000 0.346 5 T C -0.682 174.067 174.700 0.082 0.000 1.092 5 T CA -0.699 61.439 62.100 0.063 0.000 1.080 5 T CB 0.522 69.424 68.868 0.057 0.000 1.037 5 T HN 0.619 nan 8.240 nan 0.000 0.487 6 Q N 2.625 122.479 119.800 0.089 0.000 2.257 6 Q HA 0.612 4.952 4.340 0.000 0.000 0.255 6 Q C -0.732 175.334 176.000 0.111 0.000 0.920 6 Q CA -0.498 55.376 55.803 0.118 0.000 0.927 6 Q CB 0.744 29.554 28.738 0.120 0.000 1.229 6 Q HN 0.752 nan 8.270 nan 0.000 0.433 7 S N 4.161 119.939 115.700 0.130 0.000 2.549 7 S HA 0.697 5.167 4.470 0.000 0.000 0.280 7 S C -2.716 171.954 174.600 0.117 0.000 1.109 7 S CA -1.335 56.927 58.200 0.104 0.000 0.905 7 S CB 1.889 65.138 63.200 0.083 0.000 1.081 7 S HN 0.551 nan 8.310 nan 0.000 0.477 8 P HA 0.303 nan 4.420 nan 0.000 0.277 8 P C 0.595 177.937 177.300 0.070 0.000 1.271 8 P CA -0.615 62.528 63.100 0.073 0.000 0.795 8 P CB 0.818 32.556 31.700 0.063 0.000 1.101 9 S N -0.621 115.111 115.700 0.054 0.000 2.371 9 S HA 0.006 4.476 4.470 0.000 0.000 0.224 9 S C 1.138 175.760 174.600 0.036 0.000 1.029 9 S CA 0.788 59.014 58.200 0.043 0.000 0.978 9 S CB -0.640 62.581 63.200 0.036 0.000 0.833 9 S HN 0.797 nan 8.310 nan 0.000 0.466 10 S N -0.293 115.432 115.700 0.042 0.000 2.556 10 S HA 0.701 5.171 4.470 0.000 0.000 0.271 10 S C -1.479 173.153 174.600 0.052 0.000 1.135 10 S CA -0.972 57.253 58.200 0.042 0.000 0.858 10 S CB 1.560 64.778 63.200 0.031 0.000 1.114 10 S HN 0.310 nan 8.310 nan 0.000 0.468 11 L N 2.236 123.496 121.223 0.061 0.000 2.439 11 L HA 0.563 4.903 4.340 0.000 0.000 0.270 11 L C -0.513 176.391 176.870 0.058 0.000 0.972 11 L CA -0.462 54.416 54.840 0.064 0.000 0.836 11 L CB 2.203 44.314 42.059 0.087 0.000 1.255 11 L HN 0.848 nan 8.230 nan 0.000 0.404 12 S N 2.886 118.613 115.700 0.044 0.000 2.457 12 S HA 0.848 5.318 4.470 0.000 0.000 0.289 12 S C -0.465 174.158 174.600 0.037 0.000 1.163 12 S CA -0.297 57.927 58.200 0.039 0.000 1.078 12 S CB 1.025 64.242 63.200 0.029 0.000 0.987 12 S HN 0.686 nan 8.310 nan 0.000 0.482 13 A N 3.627 126.471 122.820 0.040 0.000 2.547 13 A HA 0.697 5.017 4.320 0.000 0.000 0.297 13 A C -0.310 177.291 177.584 0.028 0.000 1.056 13 A CA -0.839 51.217 52.037 0.033 0.000 0.688 13 A CB 1.309 20.332 19.000 0.038 0.000 1.282 13 A HN 0.790 nan 8.150 nan 0.000 0.400 14 S N 0.687 116.397 115.700 0.017 0.000 2.592 14 S HA 0.490 4.961 4.470 0.000 0.000 0.271 14 S C 0.675 175.280 174.600 0.009 0.000 1.326 14 S CA -0.200 58.007 58.200 0.012 0.000 1.024 14 S CB 1.037 64.241 63.200 0.006 0.000 0.921 14 S HN 1.864 nan 8.310 nan 0.000 0.527 15 V N 0.008 119.927 119.914 0.008 0.000 2.872 15 V HA 0.564 4.684 4.120 0.000 0.000 0.307 15 V C 1.374 177.462 176.094 -0.010 0.000 1.072 15 V CA 0.241 62.543 62.300 0.003 0.000 1.148 15 V CB -0.509 31.317 31.823 0.004 0.000 0.954 15 V HN 1.562 nan 8.190 nan 0.000 0.490 16 G N 2.359 111.146 108.800 -0.022 0.000 2.253 16 G HA2 -0.231 3.729 3.960 0.000 0.000 0.251 16 G HA3 -0.231 3.729 3.960 0.000 0.000 0.251 16 G C -0.014 174.862 174.900 -0.041 0.000 0.998 16 G CA 0.300 45.379 45.100 -0.035 0.000 0.621 16 G HN 0.944 nan 8.290 nan 0.000 0.524 17 D N -0.098 120.283 120.400 -0.030 0.000 2.352 17 D HA 0.412 5.052 4.640 0.000 0.000 0.238 17 D C 0.933 177.202 176.300 -0.052 0.000 1.286 17 D CA 0.083 54.064 54.000 -0.032 0.000 0.923 17 D CB 0.288 41.078 40.800 -0.016 0.000 1.146 17 D HN 0.364 nan 8.370 nan 0.000 0.471 18 R N 0.729 121.198 120.500 -0.053 0.000 2.272 18 R HA 0.369 4.709 4.340 0.000 0.000 0.323 18 R C -1.074 175.190 176.300 -0.061 0.000 1.002 18 R CA -0.620 55.434 56.100 -0.075 0.000 0.900 18 R CB 0.602 30.856 30.300 -0.077 0.000 1.151 18 R HN 0.290 nan 8.270 nan 0.000 0.507 19 V N 2.522 122.397 119.914 -0.066 0.000 2.432 19 V HA 0.537 4.658 4.120 0.000 0.000 0.275 19 V C -0.590 175.465 176.094 -0.064 0.000 1.043 19 V CA 0.053 62.333 62.300 -0.034 0.000 0.925 19 V CB 1.683 33.513 31.823 0.012 0.000 0.985 19 V HN 0.643 nan 8.190 nan 0.000 0.466 20 T N 7.959 122.494 114.554 -0.031 0.000 2.807 20 T HA 0.690 5.040 4.350 0.000 0.000 0.279 20 T C -0.354 174.362 174.700 0.027 0.000 0.993 20 T CA -0.161 61.917 62.100 -0.037 0.000 0.970 20 T CB 1.141 69.984 68.868 -0.040 0.000 0.950 20 T HN 0.694 nan 8.240 nan 0.000 0.441 21 I N 2.699 123.297 120.570 0.047 0.000 2.608 21 I HA 0.571 4.741 4.170 0.000 0.000 0.295 21 I C 0.400 176.614 176.117 0.162 0.000 1.049 21 I CA -0.801 60.571 61.300 0.119 0.000 1.063 21 I CB 2.487 40.579 38.000 0.153 0.000 1.248 21 I HN 0.693 nan 8.210 nan 0.000 0.424 22 T N 1.740 116.460 114.554 0.276 0.000 2.907 22 T HA 0.663 5.013 4.350 0.000 0.000 0.290 22 T C -1.103 173.880 174.700 0.472 0.000 1.066 22 T CA -0.590 61.742 62.100 0.386 0.000 1.012 22 T CB 1.897 70.898 68.868 0.222 0.000 1.184 22 T HN 0.636 nan 8.240 nan 0.000 0.522 23 c N 1.931 120.789 118.600 0.430 0.000 2.620 23 c HA 0.556 5.126 4.570 0.000 0.000 0.356 23 c C -0.204 174.011 174.090 0.208 0.000 1.082 23 c CA -0.799 55.667 56.329 0.228 0.000 1.293 23 c CB 0.602 43.111 42.510 -0.001 0.000 1.836 23 c HN 0.863 nan 8.230 nan 0.000 0.453 24 R N 2.645 123.230 120.500 0.142 0.000 2.204 24 R HA 0.535 4.875 4.340 0.000 0.000 0.341 24 R C 0.322 176.671 176.300 0.082 0.000 1.035 24 R CA -0.034 56.140 56.100 0.123 0.000 0.887 24 R CB 1.280 31.632 30.300 0.086 0.000 1.114 24 R HN 0.833 nan 8.270 nan 0.000 0.473 25 A N 1.779 124.653 122.820 0.090 0.000 2.483 25 A HA 0.017 4.337 4.320 0.000 0.000 0.238 25 A C 1.372 178.956 177.584 -0.001 0.000 1.070 25 A CA 0.141 52.186 52.037 0.013 0.000 0.770 25 A CB 0.466 19.456 19.000 -0.018 0.000 1.008 25 A HN 0.824 nan 8.150 nan 0.000 0.497 26 S N 1.487 117.172 115.700 -0.025 0.000 2.496 26 S HA 0.348 4.818 4.470 0.000 0.000 0.224 26 S C 0.827 175.402 174.600 -0.040 0.000 0.996 26 S CA 0.774 58.962 58.200 -0.019 0.000 0.927 26 S CB -0.300 62.896 63.200 -0.008 0.000 0.774 26 S HN 1.650 nan 8.310 nan 0.000 0.524 27 G N 0.420 109.172 108.800 -0.080 0.000 2.727 27 G HA2 0.431 4.391 3.960 0.000 0.000 0.289 27 G HA3 0.431 4.391 3.960 0.000 0.000 0.289 27 G C -1.627 173.164 174.900 -0.182 0.000 1.418 27 G CA -0.882 44.154 45.100 -0.105 0.000 0.818 27 G HN 0.136 nan 8.290 nan 0.000 0.486 28 N N 0.278 118.818 118.700 -0.266 0.000 2.497 28 N HA 0.126 4.866 4.740 0.000 0.000 0.268 28 N C 1.229 176.316 175.510 -0.705 0.000 1.171 28 N CA -0.182 52.581 53.050 -0.479 0.000 0.948 28 N CB 0.908 38.999 38.487 -0.659 0.000 1.069 28 N HN 0.501 nan 8.380 nan 0.000 0.460 29 I N -0.155 120.079 120.570 -0.559 0.000 4.082 29 I HA 0.218 4.388 4.170 0.000 0.000 0.337 29 I C -0.302 175.607 176.117 -0.345 0.000 1.352 29 I CA -0.285 60.728 61.300 -0.478 0.000 1.097 29 I CB -0.064 37.818 38.000 -0.198 0.000 1.048 29 I HN 0.389 nan 8.210 nan 0.000 0.393 30 H N 2.774 121.663 119.070 -0.301 0.000 2.677 30 H HA -0.185 4.371 4.556 0.000 0.000 0.321 30 H C 0.278 175.686 175.328 0.133 0.000 1.171 30 H CA 0.943 56.915 56.048 -0.127 0.000 1.139 30 H CB -1.967 27.567 29.762 -0.379 0.000 1.515 30 H HN 0.823 nan 8.280 nan 0.000 0.423 31 N N -2.776 116.066 118.700 0.237 0.000 2.900 31 N HA -0.258 4.482 4.740 0.000 0.000 0.240 31 N C -0.637 174.801 175.510 -0.121 0.000 0.953 31 N CA 1.237 54.306 53.050 0.031 0.000 0.950 31 N CB -1.137 37.110 38.487 -0.401 0.000 1.102 31 N HN 0.480 nan 8.380 nan 0.000 0.593 32 Y N 0.933 121.390 120.300 0.261 0.000 2.636 32 Y HA 0.486 5.036 4.550 0.000 0.000 0.334 32 Y C 0.162 176.191 175.900 0.215 0.000 1.286 32 Y CA -0.212 58.142 58.100 0.423 0.000 1.688 32 Y CB 0.345 39.155 38.460 0.583 0.000 1.662 32 Y HN 0.153 nan 8.280 nan 0.000 0.465 33 L N 1.848 123.157 121.223 0.144 0.000 2.464 33 L HA 0.930 5.270 4.340 0.000 0.000 0.266 33 L C -1.227 175.666 176.870 0.039 0.000 0.965 33 L CA -0.507 54.306 54.840 -0.045 0.000 0.833 33 L CB 1.440 43.178 42.059 -0.536 0.000 1.296 33 L HN 0.336 nan 8.230 nan 0.000 0.405 34 A N 3.436 126.257 122.820 0.001 0.000 2.380 34 A HA 0.856 5.176 4.320 0.000 0.000 0.315 34 A C -2.173 175.268 177.584 -0.240 0.000 1.101 34 A CA -0.436 51.597 52.037 -0.007 0.000 0.771 34 A CB 0.986 19.999 19.000 0.021 0.000 1.287 34 A HN 0.707 nan 8.150 nan 0.000 0.436 35 W N 0.224 121.451 121.300 -0.123 0.000 2.656 35 W HA 0.666 5.326 4.660 0.000 0.000 0.327 35 W C -1.148 175.245 176.519 -0.210 0.000 1.041 35 W CA 0.016 57.284 57.345 -0.129 0.000 1.229 35 W CB 1.285 30.603 29.460 -0.238 0.000 1.397 35 W HN 0.612 nan 8.180 nan 0.000 0.479 36 Y N 0.811 121.281 120.300 0.284 0.000 2.587 36 Y HA 0.488 5.038 4.550 0.000 0.000 0.337 36 Y C 0.031 176.078 175.900 0.245 0.000 1.065 36 Y CA -1.424 56.820 58.100 0.241 0.000 1.126 36 Y CB 1.866 40.477 38.460 0.252 0.000 1.279 36 Y HN 0.301 nan 8.280 nan 0.000 0.489 37 Q N 1.723 121.723 119.800 0.333 0.000 2.353 37 Q HA 0.371 4.711 4.340 0.000 0.000 0.268 37 Q C -1.624 174.414 176.000 0.064 0.000 1.045 37 Q CA -0.854 55.024 55.803 0.126 0.000 0.811 37 Q CB 1.985 30.812 28.738 0.148 0.000 1.305 37 Q HN 0.792 nan 8.270 nan 0.000 0.447 38 Q N 3.709 123.469 119.800 -0.067 0.000 2.533 38 Q HA 0.293 4.633 4.340 0.000 0.000 0.251 38 Q C -1.341 174.627 176.000 -0.052 0.000 0.966 38 Q CA -0.329 55.477 55.803 0.005 0.000 0.714 38 Q CB 1.273 30.082 28.738 0.118 0.000 1.284 38 Q HN 0.532 nan 8.270 nan 0.000 0.478 39 K N 2.824 123.205 120.400 -0.032 0.000 2.258 39 K HA 0.275 4.595 4.320 0.000 0.000 0.264 39 K C -2.396 174.196 176.600 -0.013 0.000 1.007 39 K CA -1.544 54.727 56.287 -0.027 0.000 0.941 39 K CB 0.370 32.872 32.500 0.003 0.000 0.966 39 K HN 0.349 nan 8.250 nan 0.000 0.480 40 P HA -0.065 nan 4.420 nan 0.000 0.261 40 P C 0.299 177.596 177.300 -0.004 0.000 1.183 40 P CA 0.952 64.048 63.100 -0.007 0.000 0.761 40 P CB 0.435 32.133 31.700 -0.003 0.000 0.785 41 G N 1.802 110.597 108.800 -0.009 0.000 2.175 41 G HA2 -0.196 3.764 3.960 0.000 0.000 0.244 41 G HA3 -0.196 3.764 3.960 0.000 0.000 0.244 41 G C -0.086 174.807 174.900 -0.012 0.000 0.982 41 G CA 0.324 45.419 45.100 -0.009 0.000 0.641 41 G HN 0.714 nan 8.290 nan 0.000 0.527 42 K N -1.279 119.113 120.400 -0.014 0.000 2.533 42 K HA 0.832 5.152 4.320 0.000 0.000 0.284 42 K C 0.084 176.668 176.600 -0.026 0.000 1.025 42 K CA -0.567 55.711 56.287 -0.015 0.000 0.900 42 K CB 0.948 33.449 32.500 0.001 0.000 1.519 42 K HN 1.199 nan 8.250 nan 0.000 0.432 43 A N 1.307 124.111 122.820 -0.025 0.000 2.531 43 A HA 0.304 4.624 4.320 0.000 0.000 0.236 43 A C -2.198 175.376 177.584 -0.017 0.000 1.062 43 A CA -0.713 51.300 52.037 -0.040 0.000 0.760 43 A CB -0.813 18.173 19.000 -0.023 0.000 0.995 43 A HN 0.470 nan 8.150 nan 0.000 0.501 44 P HA 0.148 nan 4.420 nan 0.000 0.268 44 P C -0.408 176.971 177.300 0.131 0.000 1.205 44 P CA 0.011 63.122 63.100 0.018 0.000 0.771 44 P CB 0.533 32.138 31.700 -0.159 0.000 0.858 45 K N 3.256 123.788 120.400 0.220 0.000 2.221 45 K HA 0.350 4.670 4.320 0.000 0.000 0.258 45 K C -0.837 175.958 176.600 0.324 0.000 0.944 45 K CA -0.966 55.459 56.287 0.230 0.000 0.823 45 K CB 1.013 33.600 32.500 0.145 0.000 1.113 45 K HN 0.293 nan 8.250 nan 0.000 0.431 46 L N 5.404 126.789 121.223 0.271 0.000 2.410 46 L HA 0.102 4.442 4.340 0.000 0.000 0.273 46 L C 0.486 177.402 176.870 0.076 0.000 1.152 46 L CA 0.481 55.382 54.840 0.102 0.000 0.855 46 L CB 0.474 42.575 42.059 0.070 0.000 1.129 46 L HN 0.797 nan 8.230 nan 0.000 0.463 47 L N 4.850 126.091 121.223 0.030 0.000 2.433 47 L HA 0.368 4.708 4.340 0.000 0.000 0.200 47 L C 0.171 177.104 176.870 0.106 0.000 1.059 47 L CA 0.256 55.118 54.840 0.038 0.000 0.835 47 L CB 0.349 42.388 42.059 -0.033 0.000 1.076 47 L HN 0.520 nan 8.230 nan 0.000 0.481 48 I N -1.799 118.855 120.570 0.139 0.000 3.006 48 I HA 0.274 4.444 4.170 0.000 0.000 0.306 48 I C -1.366 174.892 176.117 0.235 0.000 1.250 48 I CA -0.810 60.585 61.300 0.158 0.000 0.996 48 I CB 2.682 40.826 38.000 0.240 0.000 1.261 48 I HN -0.052 nan 8.210 nan 0.000 0.442 49 Y N 1.311 121.669 120.300 0.097 0.000 2.728 49 Y HA 0.507 5.057 4.550 0.000 0.000 0.330 49 Y C -0.235 175.762 175.900 0.162 0.000 1.234 49 Y CA -1.655 56.493 58.100 0.080 0.000 1.070 49 Y CB 0.049 38.508 38.460 -0.001 0.000 1.300 49 Y HN 0.509 nan 8.280 nan 0.000 0.467 50 Y N 1.868 122.302 120.300 0.224 0.000 3.086 50 Y HA -0.321 4.229 4.550 0.000 0.000 0.214 50 Y C 1.077 177.018 175.900 0.067 0.000 1.174 50 Y CA 1.557 59.700 58.100 0.071 0.000 1.167 50 Y CB -1.767 36.723 38.460 0.050 0.000 1.285 50 Y HN 1.018 nan 8.280 nan 0.000 0.562 51 T N -3.376 111.202 114.554 0.040 0.000 12.655 51 T HA -0.366 3.984 4.350 0.000 0.000 0.417 51 T C 1.057 175.831 174.700 0.124 0.000 1.457 51 T CA 3.210 65.395 62.100 0.142 0.000 2.398 51 T CB -1.409 67.497 68.868 0.063 0.000 2.819 51 T HN 0.895 nan 8.240 nan 0.000 0.750 52 T N -1.266 113.283 114.554 -0.008 0.000 2.959 52 T HA 0.335 4.685 4.350 0.000 0.000 0.254 52 T C 0.724 175.377 174.700 -0.079 0.000 1.003 52 T CA 0.653 62.737 62.100 -0.026 0.000 0.950 52 T CB 0.380 69.218 68.868 -0.049 0.000 1.090 52 T HN 0.507 nan 8.240 nan 0.000 0.503 53 T N 3.829 118.278 114.554 -0.176 0.000 2.899 53 T HA 0.637 4.987 4.350 0.000 0.000 0.295 53 T C -0.314 174.153 174.700 -0.387 0.000 1.033 53 T CA -0.546 61.343 62.100 -0.352 0.000 1.084 53 T CB 0.820 69.274 68.868 -0.691 0.000 0.979 53 T HN 0.502 nan 8.240 nan 0.000 0.532 54 L N -0.279 120.783 121.223 -0.268 0.000 2.431 54 L HA 0.919 5.259 4.340 0.000 0.000 0.266 54 L C 0.074 176.963 176.870 0.032 0.000 0.978 54 L CA -1.532 53.256 54.840 -0.087 0.000 0.822 54 L CB 1.227 43.306 42.059 0.033 0.000 1.310 54 L HN 0.664 nan 8.230 nan 0.000 0.409 55 A N 1.068 123.982 122.820 0.157 0.000 2.521 55 A HA 0.239 4.559 4.320 0.000 0.000 0.237 55 A C 0.109 177.779 177.584 0.142 0.000 1.087 55 A CA 0.021 52.187 52.037 0.215 0.000 0.777 55 A CB -0.184 18.934 19.000 0.197 0.000 1.035 55 A HN 0.854 nan 8.150 nan 0.000 0.510 56 D N -0.256 120.222 120.400 0.131 0.000 2.325 56 D HA 0.305 4.945 4.640 0.000 0.000 0.237 56 D C 1.628 177.990 176.300 0.105 0.000 1.328 56 D CA 1.414 55.475 54.000 0.102 0.000 0.918 56 D CB -0.135 40.717 40.800 0.086 0.000 1.156 56 D HN 1.093 nan 8.370 nan 0.000 0.485 57 G N -1.075 107.781 108.800 0.092 0.000 2.249 57 G HA2 -0.307 3.653 3.960 0.000 0.000 0.273 57 G HA3 -0.307 3.653 3.960 0.000 0.000 0.273 57 G C 0.425 175.405 174.900 0.133 0.000 0.995 57 G CA 0.873 46.032 45.100 0.098 0.000 0.671 57 G HN 0.410 nan 8.290 nan 0.000 0.539 58 V N 3.495 123.501 119.914 0.154 0.000 2.439 58 V HA 0.312 4.432 4.120 0.000 0.000 0.271 58 V C -0.973 175.269 176.094 0.247 0.000 1.040 58 V CA -1.230 61.213 62.300 0.238 0.000 1.002 58 V CB 1.038 32.993 31.823 0.219 0.000 1.000 58 V HN 0.253 nan 8.190 nan 0.000 0.477 59 P HA 0.145 nan 4.420 nan 0.000 0.271 59 P C 0.854 178.144 177.300 -0.016 0.000 1.216 59 P CA -0.060 63.090 63.100 0.084 0.000 0.771 59 P CB 0.977 32.685 31.700 0.014 0.000 0.864 60 S N 2.695 118.362 115.700 -0.056 0.000 2.444 60 S HA -0.226 4.244 4.470 0.000 0.000 0.244 60 S C 1.707 176.182 174.600 -0.209 0.000 1.025 60 S CA 1.261 59.405 58.200 -0.093 0.000 0.995 60 S CB -0.517 62.636 63.200 -0.077 0.000 0.781 60 S HN 0.536 nan 8.310 nan 0.000 0.496 61 R N 0.240 120.506 120.500 -0.391 0.000 2.117 61 R HA -0.094 4.246 4.340 0.000 0.000 0.243 61 R C -0.094 175.887 176.300 -0.531 0.000 1.143 61 R CA 0.787 56.580 56.100 -0.512 0.000 0.968 61 R CB -0.486 29.377 30.300 -0.729 0.000 0.863 61 R HN 0.333 nan 8.270 nan 0.000 0.444 62 F N 0.803 120.626 119.950 -0.211 0.000 2.502 62 F HA 0.079 4.606 4.527 0.000 0.000 0.371 62 F C 1.165 176.783 175.800 -0.304 0.000 1.083 62 F CA -0.095 57.704 58.000 -0.334 0.000 1.174 62 F CB 0.976 39.903 39.000 -0.121 0.000 1.096 62 F HN -0.134 nan 8.300 nan 0.000 0.545 63 S N 1.434 116.961 115.700 -0.287 0.000 3.026 63 S HA 0.630 5.100 4.470 0.000 0.000 0.169 63 S C 0.477 174.949 174.600 -0.214 0.000 0.680 63 S CA 0.167 58.236 58.200 -0.219 0.000 0.826 63 S CB -0.200 62.859 63.200 -0.235 0.000 0.779 63 S HN 1.054 nan 8.310 nan 0.000 0.664 64 G N 1.998 110.622 108.800 -0.292 0.000 3.450 64 G HA2 -0.038 3.922 3.960 0.000 0.000 0.668 64 G HA3 -0.038 3.922 3.960 0.000 0.000 0.668 64 G C -0.124 174.749 174.900 -0.044 0.000 0.941 64 G CA 0.062 45.047 45.100 -0.192 0.000 0.766 64 G HN 0.909 nan 8.290 nan 0.000 0.451 65 S N 2.000 117.688 115.700 -0.019 0.000 3.728 65 S HA 1.076 5.546 4.470 0.000 0.000 0.253 65 S C 1.013 175.632 174.600 0.031 0.000 1.032 65 S CA 0.245 58.441 58.200 -0.007 0.000 1.323 65 S CB 1.507 64.674 63.200 -0.056 0.000 1.223 65 S HN 2.992 nan 8.310 nan 0.000 0.728 66 G N -0.336 108.415 108.800 -0.082 0.000 2.612 66 G HA2 0.426 4.386 3.960 0.000 0.000 0.686 66 G HA3 0.426 4.386 3.960 0.000 0.000 0.686 66 G C -0.435 174.180 174.900 -0.474 0.000 1.274 66 G CA 0.014 44.964 45.100 -0.250 0.000 0.849 66 G HN 2.304 nan 8.290 nan 0.000 0.595 67 S N -1.245 113.975 115.700 -0.800 0.000 2.633 67 S HA 0.911 5.381 4.470 0.000 0.000 0.271 67 S C 1.207 175.471 174.600 -0.559 0.000 1.112 67 S CA 0.643 58.435 58.200 -0.680 0.000 0.828 67 S CB 1.089 64.122 63.200 -0.277 0.000 1.086 67 S HN 3.226 nan 8.310 nan 0.000 0.461 68 G N 1.673 110.329 108.800 -0.240 0.000 2.565 68 G HA2 -0.346 3.614 3.960 0.000 0.000 0.295 68 G HA3 -0.346 3.614 3.960 0.000 0.000 0.295 68 G C 1.059 175.948 174.900 -0.019 0.000 1.165 68 G CA 1.756 46.776 45.100 -0.134 0.000 0.977 68 G HN 2.288 nan 8.290 nan 0.000 0.546 69 T N -1.979 112.551 114.554 -0.040 0.000 3.009 69 T HA 0.265 4.615 4.350 0.000 0.000 0.258 69 T C 0.535 175.336 174.700 0.168 0.000 1.063 69 T CA 1.566 63.715 62.100 0.082 0.000 1.139 69 T CB 0.134 69.005 68.868 0.004 0.000 0.890 69 T HN 0.465 nan 8.240 nan 0.000 0.471 70 D N 1.761 122.129 120.400 -0.053 0.000 2.428 70 D HA 0.399 5.039 4.640 0.000 0.000 0.221 70 D C -0.973 175.190 176.300 -0.228 0.000 1.123 70 D CA -0.381 53.600 54.000 -0.032 0.000 0.869 70 D CB 0.346 41.124 40.800 -0.036 0.000 1.032 70 D HN 0.360 nan 8.370 nan 0.000 0.506 71 Y N 0.379 120.754 120.300 0.125 0.000 2.519 71 Y HA 0.630 5.181 4.550 0.000 0.000 0.324 71 Y C 1.106 177.202 175.900 0.327 0.000 1.214 71 Y CA -0.775 57.462 58.100 0.227 0.000 1.260 71 Y CB 1.795 40.426 38.460 0.286 0.000 1.311 71 Y HN 0.106 nan 8.280 nan 0.000 0.505 72 T N 1.062 115.897 114.554 0.467 0.000 2.886 72 T HA 0.510 4.860 4.350 0.000 0.000 0.330 72 T C -2.303 172.348 174.700 -0.081 0.000 1.488 72 T CA -0.633 61.605 62.100 0.229 0.000 1.054 72 T CB 0.543 69.460 68.868 0.081 0.000 1.348 72 T HN 0.444 nan 8.240 nan 0.000 0.489 73 F N 2.404 121.960 119.950 -0.657 0.000 2.556 73 F HA 0.765 5.292 4.527 0.000 0.000 0.314 73 F C -0.780 174.717 175.800 -0.504 0.000 1.106 73 F CA -0.166 57.291 58.000 -0.906 0.000 0.911 73 F CB 2.280 40.120 39.000 -1.932 0.000 1.190 73 F HN 0.566 nan 8.300 nan 0.000 0.448 74 T N 6.602 120.598 114.554 -0.929 0.000 2.900 74 T HA 0.564 4.914 4.350 0.000 0.000 0.295 74 T C -0.846 173.402 174.700 -0.753 0.000 1.044 74 T CA -0.567 61.141 62.100 -0.653 0.000 0.995 74 T CB 1.801 70.454 68.868 -0.358 0.000 1.072 74 T HN 0.463 nan 8.240 nan 0.000 0.473 75 I N 2.800 123.102 120.570 -0.448 0.000 2.390 75 I HA 0.168 4.338 4.170 0.000 0.000 0.283 75 I C 1.601 177.568 176.117 -0.251 0.000 1.016 75 I CA -0.484 60.612 61.300 -0.340 0.000 1.151 75 I CB 1.713 39.611 38.000 -0.171 0.000 1.293 75 I HN 0.836 nan 8.210 nan 0.000 0.458 76 S N 3.263 118.803 115.700 -0.266 0.000 2.353 76 S HA -0.106 4.364 4.470 0.000 0.000 0.222 76 S C 1.016 175.527 174.600 -0.149 0.000 1.035 76 S CA 0.735 58.820 58.200 -0.193 0.000 1.025 76 S CB -0.063 63.022 63.200 -0.191 0.000 0.902 76 S HN 0.522 nan 8.310 nan 0.000 0.440 77 S N 1.441 117.044 115.700 -0.162 0.000 2.653 77 S HA 0.551 5.021 4.470 0.000 0.000 0.272 77 S C -0.653 173.882 174.600 -0.108 0.000 1.221 77 S CA -0.788 57.343 58.200 -0.115 0.000 1.149 77 S CB 0.545 63.681 63.200 -0.107 0.000 1.029 77 S HN 0.468 nan 8.310 nan 0.000 0.481 78 L N 4.540 125.722 121.223 -0.067 0.000 2.529 78 L HA 0.233 4.573 4.340 0.000 0.000 0.287 78 L C 0.079 176.943 176.870 -0.011 0.000 1.241 78 L CA 1.450 56.275 54.840 -0.024 0.000 0.857 78 L CB 0.331 42.397 42.059 0.012 0.000 1.113 78 L HN 0.597 nan 8.230 nan 0.000 0.504 79 Q N 3.936 123.750 119.800 0.022 0.000 2.553 79 Q HA 0.342 4.682 4.340 0.000 0.000 0.293 79 Q C -2.199 173.840 176.000 0.064 0.000 1.038 79 Q CA -1.556 54.263 55.803 0.027 0.000 0.777 79 Q CB 1.521 30.260 28.738 0.002 0.000 1.487 79 Q HN 0.334 nan 8.270 nan 0.000 0.426 80 P HA -0.225 nan 4.420 nan 0.000 0.210 80 P C 0.236 177.585 177.300 0.083 0.000 1.185 80 P CA 1.700 64.835 63.100 0.059 0.000 0.924 80 P CB 0.153 31.879 31.700 0.043 0.000 0.786 81 E N -0.666 119.587 120.200 0.087 0.000 2.526 81 E HA -0.120 4.230 4.350 0.000 0.000 0.205 81 E C 0.232 176.940 176.600 0.180 0.000 1.104 81 E CA 0.918 57.386 56.400 0.114 0.000 0.899 81 E CB -1.054 28.710 29.700 0.106 0.000 0.838 81 E HN 0.353 nan 8.360 nan 0.000 0.564 82 D N -0.043 120.480 120.400 0.204 0.000 2.440 82 D HA 0.181 4.821 4.640 0.000 0.000 0.216 82 D C -0.317 176.163 176.300 0.300 0.000 1.150 82 D CA -0.218 53.982 54.000 0.333 0.000 0.832 82 D CB 0.274 41.279 40.800 0.342 0.000 0.992 82 D HN 0.222 nan 8.370 nan 0.000 0.502 83 I N 1.409 122.080 120.570 0.169 0.000 2.337 83 I HA 0.503 4.673 4.170 0.000 0.000 0.291 83 I C 0.518 176.649 176.117 0.025 0.000 1.046 83 I CA -0.151 61.215 61.300 0.109 0.000 1.324 83 I CB 0.683 38.727 38.000 0.073 0.000 1.409 83 I HN -0.049 nan 8.210 nan 0.000 0.494 84 A N 4.400 127.182 122.820 -0.065 0.000 2.462 84 A HA 0.616 4.936 4.320 0.000 0.000 0.299 84 A C -0.846 176.510 177.584 -0.380 0.000 1.047 84 A CA -0.618 51.282 52.037 -0.228 0.000 0.581 84 A CB 0.825 19.641 19.000 -0.305 0.000 1.466 84 A HN 0.390 nan 8.150 nan 0.000 0.616 85 T N 0.853 115.149 114.554 -0.431 0.000 2.824 85 T HA 0.640 4.990 4.350 0.000 0.000 0.280 85 T C -1.578 172.731 174.700 -0.652 0.000 0.995 85 T CA 0.262 62.105 62.100 -0.429 0.000 1.009 85 T CB 0.449 69.160 68.868 -0.261 0.000 0.955 85 T HN 0.356 nan 8.240 nan 0.000 0.452 86 Y N 1.942 122.079 120.300 -0.271 0.000 2.328 86 Y HA 0.505 5.055 4.550 0.000 0.000 0.337 86 Y C -0.515 175.218 175.900 -0.277 0.000 0.966 86 Y CA -1.055 56.927 58.100 -0.197 0.000 1.136 86 Y CB 0.843 39.204 38.460 -0.165 0.000 1.170 86 Y HN 0.570 nan 8.280 nan 0.000 0.470 87 Y N 2.243 122.715 120.300 0.287 0.000 2.377 87 Y HA 0.548 5.098 4.550 0.000 0.000 0.339 87 Y C 0.424 176.442 175.900 0.197 0.000 1.011 87 Y CA -1.271 56.974 58.100 0.243 0.000 1.093 87 Y CB 1.304 39.901 38.460 0.228 0.000 1.201 87 Y HN 0.768 nan 8.280 nan 0.000 0.455 88 c N 1.993 120.640 118.600 0.078 0.000 2.505 88 c HA 0.901 5.471 4.570 0.000 0.000 0.358 88 c C -0.781 173.223 174.090 -0.143 0.000 1.226 88 c CA -0.579 55.497 56.329 -0.421 0.000 1.900 88 c CB 1.576 43.351 42.510 -1.226 0.000 2.306 88 c HN 0.933 nan 8.230 nan 0.000 0.512 89 Q N 0.838 120.467 119.800 -0.285 0.000 2.443 89 Q HA 0.315 4.655 4.340 0.000 0.000 0.258 89 Q C -1.379 174.429 176.000 -0.320 0.000 0.967 89 Q CA -0.208 55.359 55.803 -0.394 0.000 0.951 89 Q CB 1.332 29.711 28.738 -0.598 0.000 1.459 89 Q HN 1.111 nan 8.270 nan 0.000 0.415 90 H N 1.636 120.495 119.070 -0.352 0.000 2.546 90 H HA 0.450 5.006 4.556 0.000 0.000 0.365 90 H C -1.003 174.171 175.328 -0.256 0.000 1.220 90 H CA -0.081 55.852 56.048 -0.191 0.000 1.386 90 H CB 0.636 30.318 29.762 -0.134 0.000 1.510 90 H HN 0.566 nan 8.280 nan 0.000 0.591 91 F N 0.288 120.381 119.950 0.239 0.000 2.815 91 F HA 0.145 4.672 4.527 0.000 0.000 0.323 91 F C -0.381 175.588 175.800 0.282 0.000 1.151 91 F CA -0.568 57.532 58.000 0.167 0.000 1.191 91 F CB 0.471 39.584 39.000 0.190 0.000 1.069 91 F HN 0.575 nan 8.300 nan 0.000 0.514 92 W N 2.294 123.866 121.300 0.453 0.000 2.481 92 W HA 0.405 5.065 4.660 0.000 0.000 0.320 92 W C 0.673 177.259 176.519 0.112 0.000 1.209 92 W CA 0.521 57.947 57.345 0.136 0.000 1.400 92 W CB 0.561 30.056 29.460 0.058 0.000 1.361 92 W HN 0.160 nan 8.180 nan 0.000 0.456 93 S N 2.155 117.575 115.700 -0.467 0.000 3.368 93 S HA -0.242 4.228 4.470 0.000 0.000 0.632 93 S C -0.066 174.468 174.600 -0.111 0.000 2.690 93 S CA 1.365 59.351 58.200 -0.358 0.000 3.124 93 S CB -1.136 61.829 63.200 -0.390 0.000 0.317 93 S HN 0.902 nan 8.310 nan 0.000 1.617 94 T N 1.093 115.600 114.554 -0.077 0.000 2.883 94 T HA 0.774 5.124 4.350 0.000 0.000 0.301 94 T C -3.128 171.564 174.700 -0.014 0.000 1.158 94 T CA -0.940 61.126 62.100 -0.056 0.000 1.007 94 T CB 1.727 70.549 68.868 -0.076 0.000 1.186 94 T HN 0.727 nan 8.240 nan 0.000 0.499 95 P HA 0.406 nan 4.420 nan 0.000 0.281 95 P C -0.841 176.389 177.300 -0.117 0.000 1.249 95 P CA -0.782 62.279 63.100 -0.065 0.000 0.810 95 P CB 0.808 32.480 31.700 -0.045 0.000 1.008 96 R N 0.915 121.219 120.500 -0.326 0.000 2.404 96 R HA 0.542 4.882 4.340 0.000 0.000 0.291 96 R C -0.401 175.554 176.300 -0.575 0.000 1.025 96 R CA -0.381 55.263 56.100 -0.760 0.000 0.991 96 R CB -0.121 29.583 30.300 -0.992 0.000 1.053 96 R HN 0.347 nan 8.270 nan 0.000 0.479 97 T N 2.939 117.125 114.554 -0.613 0.000 2.829 97 T HA 0.454 4.804 4.350 0.000 0.000 0.280 97 T C -0.404 174.096 174.700 -0.334 0.000 0.999 97 T CA -0.387 61.557 62.100 -0.259 0.000 0.983 97 T CB 0.666 69.530 68.868 -0.007 0.000 0.968 97 T HN 0.281 nan 8.240 nan 0.000 0.446 98 F N 1.305 121.169 119.950 -0.143 0.000 2.371 98 F HA 0.560 5.087 4.527 0.000 0.000 0.329 98 F C 1.399 177.187 175.800 -0.020 0.000 1.107 98 F CA -0.254 57.688 58.000 -0.097 0.000 1.137 98 F CB 0.723 39.654 39.000 -0.115 0.000 1.214 98 F HN 0.656 nan 8.300 nan 0.000 0.536 99 G N 0.546 109.459 108.800 0.189 0.000 2.599 99 G HA2 0.200 4.160 3.960 0.000 0.000 0.264 99 G HA3 0.200 4.160 3.960 0.000 0.000 0.264 99 G C 0.284 175.325 174.900 0.235 0.000 1.200 99 G CA -0.604 44.575 45.100 0.132 0.000 0.896 99 G HN 0.739 nan 8.290 nan 0.000 0.536 100 Q N 0.109 120.005 119.800 0.161 0.000 2.508 100 Q HA 0.131 4.471 4.340 0.000 0.000 0.214 100 Q C 1.157 177.249 176.000 0.154 0.000 0.979 100 Q CA 0.511 56.412 55.803 0.163 0.000 0.911 100 Q CB -0.330 28.468 28.738 0.100 0.000 0.969 100 Q HN 1.201 nan 8.270 nan 0.000 0.504 101 G N 0.974 109.804 108.800 0.050 0.000 2.850 101 G HA2 -0.185 3.775 3.960 0.000 0.000 0.686 101 G HA3 -0.185 3.775 3.960 0.000 0.000 0.686 101 G C -0.658 174.110 174.900 -0.220 0.000 1.164 101 G CA -0.184 44.664 45.100 -0.420 0.000 0.826 101 G HN 0.135 nan 8.290 nan 0.000 0.586 102 T N 2.700 117.151 114.554 -0.172 0.000 2.779 102 T HA 0.487 4.837 4.350 0.000 0.000 0.280 102 T C 0.507 175.196 174.700 -0.019 0.000 0.987 102 T CA -0.521 61.575 62.100 -0.008 0.000 0.966 102 T CB 1.465 70.410 68.868 0.129 0.000 0.933 102 T HN 0.684 nan 8.240 nan 0.000 0.442 103 K N 3.867 124.262 120.400 -0.009 0.000 2.250 103 K HA 0.408 4.728 4.320 0.000 0.000 0.280 103 K C -0.729 175.904 176.600 0.056 0.000 1.098 103 K CA -0.409 55.873 56.287 -0.009 0.000 0.916 103 K CB 0.219 32.714 32.500 -0.009 0.000 1.209 103 K HN 0.327 nan 8.250 nan 0.000 0.461 104 V N 5.829 125.803 119.914 0.100 0.000 2.406 104 V HA 0.134 4.254 4.120 0.000 0.000 0.272 104 V C -0.265 175.892 176.094 0.104 0.000 1.043 104 V CA -0.335 62.060 62.300 0.158 0.000 0.915 104 V CB 0.982 33.005 31.823 0.333 0.000 0.988 104 V HN 0.796 nan 8.190 nan 0.000 0.466 105 E N 4.696 124.945 120.200 0.081 0.000 2.238 105 E HA 0.538 4.888 4.350 0.000 0.000 0.267 105 E C -0.675 175.960 176.600 0.058 0.000 0.887 105 E CA -1.170 55.266 56.400 0.060 0.000 0.769 105 E CB 2.688 32.412 29.700 0.041 0.000 1.187 105 E HN 0.414 nan 8.360 nan 0.000 0.416 106 I N 1.862 122.463 120.570 0.052 0.000 2.872 106 I HA -0.064 4.106 4.170 0.000 0.000 0.291 106 I C 0.108 176.245 176.117 0.034 0.000 1.216 106 I CA 0.205 61.531 61.300 0.044 0.000 1.424 106 I CB 0.342 38.365 38.000 0.038 0.000 1.351 106 I HN 0.479 nan 8.210 nan 0.000 0.592 107 K N 7.337 127.754 120.400 0.029 0.000 2.297 107 K HA 0.482 4.802 4.320 0.000 0.000 0.286 107 K C -0.282 176.329 176.600 0.018 0.000 1.053 107 K CA 0.042 56.343 56.287 0.023 0.000 0.940 107 K CB 0.362 32.873 32.500 0.019 0.000 1.019 107 K HN 0.649 nan 8.250 nan 0.000 0.475 108 R N 0.000 120.510 120.500 0.017 0.000 2.786 108 R HA 0.000 4.340 4.340 0.000 0.000 0.208 108 R CA 0.000 56.109 56.100 0.014 0.000 0.921 108 R CB 0.000 30.307 30.300 0.012 0.000 0.687 108 R HN 0.000 nan 8.270 nan 0.000 0.535