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_A 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 0.000 176.320 176.300 0.033 0.000 2.045 1 D CA 0.000 54.029 54.000 0.049 0.000 0.868 1 D CB 0.000 40.822 40.800 0.036 0.000 0.688 2 I N 2.707 123.288 120.570 0.018 0.000 2.352 2 I HA 0.142 4.312 4.170 -0.000 0.000 0.290 2 I C 0.201 176.277 176.117 -0.069 0.000 1.036 2 I CA -0.465 60.780 61.300 -0.091 0.000 1.336 2 I CB 0.664 38.467 38.000 -0.329 0.000 1.407 2 I HN 0.201 nan 8.210 nan 0.000 0.497 3 Q N 5.426 125.205 119.800 -0.035 0.000 2.227 3 Q HA 0.488 4.828 4.340 -0.000 0.000 0.245 3 Q C -0.668 175.330 176.000 -0.003 0.000 0.926 3 Q CA -0.717 55.088 55.803 0.003 0.000 0.895 3 Q CB 1.898 30.646 28.738 0.017 0.000 1.230 3 Q HN 0.434 nan 8.270 nan 0.000 0.450 4 M N 0.874 120.494 119.600 0.033 0.000 2.227 4 M HA 0.304 4.784 4.480 -0.000 0.000 0.335 4 M C -1.030 175.308 176.300 0.063 0.000 1.053 4 M CA -0.129 55.196 55.300 0.041 0.000 0.973 4 M CB 1.720 34.350 32.600 0.051 0.000 1.623 4 M HN 0.364 nan 8.290 nan 0.000 0.434 5 T N 4.107 118.700 114.554 0.064 0.000 2.842 5 T HA 0.456 4.805 4.350 -0.000 0.000 0.308 5 T C -0.766 173.992 174.700 0.097 0.000 1.041 5 T CA -0.597 61.547 62.100 0.074 0.000 0.964 5 T CB 0.690 69.592 68.868 0.057 0.000 0.972 5 T HN 0.632 nan 8.240 nan 0.000 0.460 6 Q N 2.701 122.569 119.800 0.113 0.000 2.312 6 Q HA 0.673 5.013 4.340 -0.000 0.000 0.263 6 Q C -0.835 175.243 176.000 0.129 0.000 0.995 6 Q CA -0.623 55.267 55.803 0.146 0.000 0.853 6 Q CB 1.123 29.964 28.738 0.171 0.000 1.300 6 Q HN 0.765 nan 8.270 nan 0.000 0.448 7 S N 3.150 118.934 115.700 0.140 0.000 2.579 7 S HA 0.734 5.203 4.470 -0.000 0.000 0.272 7 S C -2.868 171.799 174.600 0.111 0.000 1.141 7 S CA -1.211 57.052 58.200 0.106 0.000 0.843 7 S CB 2.046 65.295 63.200 0.082 0.000 1.122 7 S HN 0.560 nan 8.310 nan 0.000 0.468 8 P HA 0.399 nan 4.420 nan 0.000 0.282 8 P C 0.269 177.606 177.300 0.061 0.000 1.287 8 P CA -0.559 62.577 63.100 0.061 0.000 0.792 8 P CB 0.732 32.459 31.700 0.044 0.000 1.163 9 S N -1.274 114.455 115.700 0.048 0.000 2.489 9 S HA 0.049 4.519 4.470 -0.000 0.000 0.228 9 S C 0.887 175.508 174.600 0.034 0.000 0.995 9 S CA 0.696 58.921 58.200 0.042 0.000 0.934 9 S CB -0.458 62.765 63.200 0.038 0.000 0.771 9 S HN 0.788 nan 8.310 nan 0.000 0.522 10 S N 0.199 115.921 115.700 0.036 0.000 2.614 10 S HA 0.586 5.056 4.470 -0.000 0.000 0.280 10 S C -1.581 173.037 174.600 0.031 0.000 1.111 10 S CA -1.274 56.947 58.200 0.035 0.000 0.847 10 S CB 0.824 64.043 63.200 0.031 0.000 1.079 10 S HN 0.282 nan 8.310 nan 0.000 0.452 11 L N -1.159 120.082 121.223 0.030 0.000 2.479 11 L HA 1.034 5.374 4.340 -0.000 0.000 0.255 11 L C -0.558 176.323 176.870 0.019 0.000 1.026 11 L CA -0.662 54.190 54.840 0.019 0.000 0.842 11 L CB 1.490 43.555 42.059 0.010 0.000 1.444 11 L HN 0.991 nan 8.230 nan 0.000 0.409 12 S N 0.416 116.122 115.700 0.010 0.000 2.557 12 S HA 1.002 5.472 4.470 -0.000 0.000 0.291 12 S C -0.874 173.726 174.600 -0.000 0.000 1.116 12 S CA 0.367 58.572 58.200 0.009 0.000 0.992 12 S CB 1.349 64.556 63.200 0.011 0.000 1.028 12 S HN 1.757 nan 8.310 nan 0.000 0.484 13 A N 2.809 125.627 122.820 -0.003 0.000 2.599 13 A HA 0.828 5.148 4.320 -0.000 0.000 0.290 13 A C -0.592 176.986 177.584 -0.010 0.000 1.101 13 A CA -0.755 51.274 52.037 -0.012 0.000 0.674 13 A CB 1.230 20.214 19.000 -0.025 0.000 1.277 13 A HN 0.771 nan 8.150 nan 0.000 0.419 14 S N -0.088 115.602 115.700 -0.016 0.000 2.586 14 S HA 0.460 4.930 4.470 -0.000 0.000 0.274 14 S C 0.421 175.007 174.600 -0.022 0.000 1.281 14 S CA -0.005 58.185 58.200 -0.015 0.000 1.035 14 S CB 1.367 64.557 63.200 -0.016 0.000 0.962 14 S HN 1.830 nan 8.310 nan 0.000 0.512 15 V N 2.481 122.384 119.914 -0.018 0.000 2.617 15 V HA 0.516 4.636 4.120 -0.000 0.000 0.304 15 V C 1.054 177.127 176.094 -0.035 0.000 1.040 15 V CA 1.274 63.559 62.300 -0.025 0.000 1.149 15 V CB -0.077 31.736 31.823 -0.017 0.000 0.914 15 V HN 1.266 nan 8.190 nan 0.000 0.487 16 G N 3.728 112.497 108.800 -0.051 0.000 2.253 16 G HA2 -0.165 3.795 3.960 -0.000 0.000 0.209 16 G HA3 -0.165 3.795 3.960 -0.000 0.000 0.209 16 G C -0.124 174.737 174.900 -0.066 0.000 0.997 16 G CA 0.100 45.166 45.100 -0.056 0.000 0.640 16 G HN 0.860 nan 8.290 nan 0.000 0.496 17 D N 0.760 121.121 120.400 -0.065 0.000 2.312 17 D HA 0.550 5.189 4.640 -0.000 0.000 0.248 17 D C 0.725 176.967 176.300 -0.097 0.000 1.086 17 D CA -0.135 53.822 54.000 -0.070 0.000 0.948 17 D CB 0.711 41.477 40.800 -0.056 0.000 1.162 17 D HN 0.327 nan 8.370 nan 0.000 0.446 18 R N 0.246 120.685 120.500 -0.101 0.000 2.312 18 R HA 0.496 4.836 4.340 -0.000 0.000 0.311 18 R C -0.216 176.010 176.300 -0.124 0.000 1.004 18 R CA -0.820 55.200 56.100 -0.133 0.000 0.902 18 R CB 1.430 31.655 30.300 -0.124 0.000 1.073 18 R HN 0.289 nan 8.270 nan 0.000 0.457 19 V N -0.877 118.942 119.914 -0.158 0.000 2.960 19 V HA 0.756 4.876 4.120 -0.000 0.000 0.315 19 V C -0.483 175.509 176.094 -0.171 0.000 1.087 19 V CA -0.506 61.713 62.300 -0.134 0.000 0.982 19 V CB 2.394 34.143 31.823 -0.122 0.000 1.039 19 V HN 0.693 nan 8.190 nan 0.000 0.437 20 T N 4.172 118.656 114.554 -0.117 0.000 2.971 20 T HA 0.682 5.031 4.350 -0.000 0.000 0.304 20 T C -0.648 174.032 174.700 -0.033 0.000 1.038 20 T CA -0.152 61.882 62.100 -0.110 0.000 1.007 20 T CB 1.214 70.035 68.868 -0.079 0.000 1.055 20 T HN 0.728 nan 8.240 nan 0.000 0.451 21 I N 2.761 123.334 120.570 0.005 0.000 2.603 21 I HA 0.670 4.840 4.170 -0.000 0.000 0.300 21 I C 0.353 176.590 176.117 0.200 0.000 1.017 21 I CA -0.870 60.494 61.300 0.106 0.000 1.098 21 I CB 2.336 40.416 38.000 0.134 0.000 1.279 21 I HN 0.697 nan 8.210 nan 0.000 0.437 22 T N 0.577 115.304 114.554 0.289 0.000 2.906 22 T HA 0.590 4.940 4.350 -0.000 0.000 0.295 22 T C -1.033 173.914 174.700 0.411 0.000 1.061 22 T CA -0.686 61.635 62.100 0.368 0.000 1.000 22 T CB 1.641 70.634 68.868 0.208 0.000 1.103 22 T HN 0.576 nan 8.240 nan 0.000 0.486 23 c N 2.375 121.225 118.600 0.417 0.000 2.346 23 c HA 0.658 5.228 4.570 -0.000 0.000 0.326 23 c C -0.016 174.212 174.090 0.230 0.000 1.224 23 c CA -0.845 55.636 56.329 0.253 0.000 1.408 23 c CB 0.432 42.988 42.510 0.077 0.000 2.089 23 c HN 0.786 nan 8.230 nan 0.000 0.456 24 R N 2.537 123.125 120.500 0.147 0.000 2.295 24 R HA 0.622 4.962 4.340 -0.000 0.000 0.324 24 R C -0.236 176.113 176.300 0.081 0.000 0.968 24 R CA -0.074 56.086 56.100 0.100 0.000 0.837 24 R CB 1.666 32.000 30.300 0.058 0.000 1.133 24 R HN 0.814 nan 8.270 nan 0.000 0.450 25 A N 1.750 124.623 122.820 0.087 0.000 2.320 25 A HA 0.127 4.446 4.320 -0.000 0.000 0.287 25 A C 1.330 178.906 177.584 -0.014 0.000 1.181 25 A CA -0.280 51.778 52.037 0.034 0.000 0.831 25 A CB 0.985 20.025 19.000 0.067 0.000 1.102 25 A HN 0.823 nan 8.150 nan 0.000 0.513 26 S N 2.238 117.919 115.700 -0.031 0.000 2.462 26 S HA 0.130 4.600 4.470 -0.000 0.000 0.243 26 S C 0.859 175.435 174.600 -0.041 0.000 1.003 26 S CA 1.589 59.771 58.200 -0.030 0.000 0.970 26 S CB -0.354 62.831 63.200 -0.025 0.000 0.762 26 S HN 1.807 nan 8.310 nan 0.000 0.510 27 G N 0.083 108.843 108.800 -0.066 0.000 2.660 27 G HA2 0.399 4.359 3.960 -0.000 0.000 0.290 27 G HA3 0.399 4.359 3.960 -0.000 0.000 0.290 27 G C -1.647 173.178 174.900 -0.124 0.000 1.432 27 G CA -0.890 44.165 45.100 -0.074 0.000 0.807 27 G HN 0.157 nan 8.290 nan 0.000 0.485 28 N N 0.369 118.957 118.700 -0.188 0.000 2.452 28 N HA 0.087 4.827 4.740 -0.000 0.000 0.266 28 N C 1.445 176.674 175.510 -0.469 0.000 1.209 28 N CA -0.388 52.458 53.050 -0.339 0.000 0.929 28 N CB 0.615 38.793 38.487 -0.514 0.000 1.063 28 N HN 0.526 nan 8.380 nan 0.000 0.472 29 I N -0.131 120.273 120.570 -0.277 0.000 3.956 29 I HA 0.182 4.352 4.170 -0.000 0.000 0.333 29 I C -0.213 175.891 176.117 -0.021 0.000 1.302 29 I CA -0.167 61.053 61.300 -0.133 0.000 1.122 29 I CB -0.284 37.781 38.000 0.110 0.000 1.013 29 I HN 0.489 nan 8.210 nan 0.000 0.405 30 H N 2.595 121.524 119.070 -0.234 0.000 2.770 30 H HA -0.188 4.368 4.556 -0.000 0.000 0.309 30 H C 0.191 175.557 175.328 0.064 0.000 1.206 30 H CA 0.920 56.907 56.048 -0.101 0.000 1.147 30 H CB -1.850 27.718 29.762 -0.322 0.000 1.422 30 H HN 0.820 nan 8.280 nan 0.000 0.420 31 N N -3.004 115.740 118.700 0.073 0.000 2.965 31 N HA -0.242 4.498 4.740 -0.000 0.000 0.232 31 N C -0.313 174.950 175.510 -0.411 0.000 0.913 31 N CA 1.216 54.106 53.050 -0.266 0.000 0.981 31 N CB -1.413 36.678 38.487 -0.661 0.000 1.077 31 N HN 0.451 nan 8.380 nan 0.000 0.589 32 Y N 0.833 121.191 120.300 0.097 0.000 3.040 32 Y HA 0.335 4.885 4.550 -0.000 0.000 0.392 32 Y C 0.414 176.419 175.900 0.174 0.000 1.105 32 Y CA -0.233 58.044 58.100 0.295 0.000 1.950 32 Y CB -0.091 38.682 38.460 0.522 0.000 2.014 32 Y HN 0.199 nan 8.280 nan 0.000 0.433 33 L N 0.964 122.163 121.223 -0.041 0.000 2.325 33 L HA 0.886 5.226 4.340 -0.000 0.000 0.278 33 L C -0.428 176.407 176.870 -0.059 0.000 1.023 33 L CA -0.519 54.217 54.840 -0.174 0.000 0.811 33 L CB 1.204 42.850 42.059 -0.688 0.000 1.249 33 L HN 0.133 nan 8.230 nan 0.000 0.431 34 A N 3.670 126.460 122.820 -0.051 0.000 2.401 34 A HA 0.771 5.091 4.320 -0.000 0.000 0.310 34 A C -2.078 175.307 177.584 -0.332 0.000 1.075 34 A CA -0.470 51.537 52.037 -0.050 0.000 0.746 34 A CB 0.803 19.913 19.000 0.183 0.000 1.277 34 A HN 0.749 nan 8.150 nan 0.000 0.425 35 W N 0.725 121.900 121.300 -0.209 0.000 2.600 35 W HA 0.650 5.310 4.660 -0.000 0.000 0.325 35 W C -1.142 175.126 176.519 -0.418 0.000 1.034 35 W CA -0.049 57.151 57.345 -0.243 0.000 1.226 35 W CB 1.470 30.743 29.460 -0.312 0.000 1.379 35 W HN 0.635 nan 8.180 nan 0.000 0.466 36 Y N 1.052 121.510 120.300 0.263 0.000 2.567 36 Y HA 0.484 5.034 4.550 -0.000 0.000 0.333 36 Y C 0.043 175.954 175.900 0.017 0.000 1.106 36 Y CA -1.377 56.812 58.100 0.149 0.000 1.157 36 Y CB 1.829 40.397 38.460 0.179 0.000 1.277 36 Y HN 0.306 nan 8.280 nan 0.000 0.490 37 Q N 1.940 121.744 119.800 0.007 0.000 2.356 37 Q HA 0.418 4.758 4.340 -0.000 0.000 0.270 37 Q C -1.732 174.169 176.000 -0.166 0.000 1.058 37 Q CA -0.916 54.652 55.803 -0.392 0.000 0.802 37 Q CB 2.178 30.668 28.738 -0.413 0.000 1.303 37 Q HN 0.810 nan 8.270 nan 0.000 0.444 38 Q N 3.382 123.071 119.800 -0.186 0.000 2.292 38 Q HA 0.392 4.732 4.340 -0.000 0.000 0.270 38 Q C -1.539 174.441 176.000 -0.033 0.000 1.024 38 Q CA -0.591 55.195 55.803 -0.028 0.000 0.768 38 Q CB 1.653 30.448 28.738 0.096 0.000 1.250 38 Q HN 0.511 nan 8.270 nan 0.000 0.447 39 K N 3.907 124.300 120.400 -0.012 0.000 2.110 39 K HA 0.463 4.783 4.320 -0.000 0.000 0.263 39 K C -2.486 174.124 176.600 0.016 0.000 0.975 39 K CA -1.977 54.315 56.287 0.007 0.000 0.895 39 K CB 1.048 33.558 32.500 0.016 0.000 1.060 39 K HN 0.454 nan 8.250 nan 0.000 0.448 40 P HA -0.066 nan 4.420 nan 0.000 0.262 40 P C 0.578 177.887 177.300 0.014 0.000 1.182 40 P CA 0.792 63.904 63.100 0.021 0.000 0.761 40 P CB 0.416 32.130 31.700 0.023 0.000 0.795 41 G N 1.558 110.363 108.800 0.008 0.000 2.213 41 G HA2 -0.190 3.770 3.960 -0.000 0.000 0.236 41 G HA3 -0.190 3.770 3.960 -0.000 0.000 0.236 41 G C -0.097 174.802 174.900 -0.001 0.000 0.991 41 G CA 0.340 45.442 45.100 0.003 0.000 0.629 41 G HN 0.767 nan 8.290 nan 0.000 0.517 42 K N -0.420 119.979 120.400 -0.002 0.000 2.509 42 K HA 0.860 5.179 4.320 -0.000 0.000 0.266 42 K C 0.249 176.840 176.600 -0.015 0.000 0.987 42 K CA -0.415 55.868 56.287 -0.006 0.000 0.868 42 K CB 1.615 34.117 32.500 0.002 0.000 1.421 42 K HN 1.090 nan 8.250 nan 0.000 0.444 43 A N 1.619 124.426 122.820 -0.022 0.000 2.475 43 A HA 0.292 4.612 4.320 -0.000 0.000 0.239 43 A C -1.996 175.576 177.584 -0.020 0.000 1.087 43 A CA -0.751 51.263 52.037 -0.038 0.000 0.779 43 A CB -0.816 18.164 19.000 -0.034 0.000 1.036 43 A HN 0.642 nan 8.150 nan 0.000 0.506 44 P HA 0.289 nan 4.420 nan 0.000 0.274 44 P C -0.921 176.448 177.300 0.115 0.000 1.231 44 P CA -0.196 62.920 63.100 0.026 0.000 0.790 44 P CB 0.747 32.396 31.700 -0.085 0.000 0.951 45 K N 2.143 122.651 120.400 0.179 0.000 2.378 45 K HA 0.412 4.732 4.320 -0.000 0.000 0.252 45 K C -0.905 175.818 176.600 0.204 0.000 0.931 45 K CA -1.037 55.349 56.287 0.165 0.000 0.794 45 K CB 1.290 33.830 32.500 0.068 0.000 1.181 45 K HN 0.188 nan 8.250 nan 0.000 0.425 46 L N 4.730 126.052 121.223 0.165 0.000 2.453 46 L HA 0.114 4.454 4.340 -0.000 0.000 0.272 46 L C -0.008 176.852 176.870 -0.018 0.000 1.182 46 L CA 0.591 55.435 54.840 0.007 0.000 0.858 46 L CB 0.464 42.534 42.059 0.018 0.000 1.120 46 L HN 0.925 nan 8.230 nan 0.000 0.474 47 L N 4.465 125.656 121.223 -0.053 0.000 2.678 47 L HA 0.392 4.732 4.340 -0.000 0.000 0.211 47 L C -0.160 176.763 176.870 0.088 0.000 1.043 47 L CA 0.027 54.855 54.840 -0.020 0.000 0.881 47 L CB 0.495 42.500 42.059 -0.090 0.000 1.361 47 L HN 0.451 nan 8.230 nan 0.000 0.484 48 I N -0.690 119.964 120.570 0.140 0.000 2.722 48 I HA 0.276 4.446 4.170 -0.000 0.000 0.295 48 I C -1.417 174.843 176.117 0.239 0.000 1.161 48 I CA -0.849 60.577 61.300 0.210 0.000 1.032 48 I CB 2.466 40.647 38.000 0.303 0.000 1.244 48 I HN -0.058 nan 8.210 nan 0.000 0.421 49 Y N 2.644 122.987 120.300 0.072 0.000 2.634 49 Y HA 0.556 5.106 4.550 -0.000 0.000 0.340 49 Y C -0.059 175.921 175.900 0.132 0.000 1.058 49 Y CA -1.988 56.135 58.100 0.038 0.000 1.081 49 Y CB 0.194 38.624 38.460 -0.050 0.000 1.295 49 Y HN 0.547 nan 8.280 nan 0.000 0.487 50 Y N 1.730 122.052 120.300 0.036 0.000 3.152 50 Y HA -0.335 4.214 4.550 -0.000 0.000 0.212 50 Y C 1.075 176.924 175.900 -0.086 0.000 1.198 50 Y CA 1.545 59.583 58.100 -0.105 0.000 1.220 50 Y CB -1.763 36.609 38.460 -0.147 0.000 1.326 50 Y HN 1.035 nan 8.280 nan 0.000 0.562 51 T N -3.533 110.991 114.554 -0.050 0.000 12.057 51 T HA -0.372 3.978 4.350 -0.000 0.000 0.412 51 T C 1.072 175.842 174.700 0.117 0.000 1.495 51 T CA 3.138 65.261 62.100 0.038 0.000 2.454 51 T CB -1.416 67.442 68.868 -0.017 0.000 2.808 51 T HN 0.984 nan 8.240 nan 0.000 0.847 52 T N -2.069 112.496 114.554 0.018 0.000 2.966 52 T HA 0.268 4.618 4.350 -0.000 0.000 0.254 52 T C 0.634 175.308 174.700 -0.043 0.000 0.961 52 T CA 0.661 62.775 62.100 0.023 0.000 0.915 52 T CB 0.339 69.209 68.868 0.005 0.000 1.186 52 T HN 0.391 nan 8.240 nan 0.000 0.505 53 T N 4.819 119.267 114.554 -0.177 0.000 2.769 53 T HA 0.484 4.834 4.350 -0.000 0.000 0.293 53 T C 0.194 174.674 174.700 -0.366 0.000 0.931 53 T CA -0.295 61.582 62.100 -0.371 0.000 1.139 53 T CB 0.006 68.433 68.868 -0.735 0.000 0.881 53 T HN 0.339 nan 8.240 nan 0.000 0.532 54 L N 2.126 123.278 121.223 -0.118 0.000 2.399 54 L HA 0.712 5.052 4.340 -0.000 0.000 0.266 54 L C 0.922 177.876 176.870 0.139 0.000 1.114 54 L CA -1.316 53.548 54.840 0.039 0.000 0.804 54 L CB 0.244 42.357 42.059 0.089 0.000 1.146 54 L HN 0.550 nan 8.230 nan 0.000 0.451 55 A N 1.005 123.943 122.820 0.196 0.000 2.327 55 A HA 0.274 4.594 4.320 -0.000 0.000 0.255 55 A C -0.453 177.212 177.584 0.135 0.000 1.099 55 A CA -0.485 51.676 52.037 0.206 0.000 0.801 55 A CB -0.028 19.056 19.000 0.139 0.000 1.062 55 A HN 0.807 nan 8.150 nan 0.000 0.496 56 D N -0.339 120.128 120.400 0.110 0.000 2.389 56 D HA 0.422 5.062 4.640 -0.000 0.000 0.247 56 D C 1.177 177.522 176.300 0.076 0.000 1.128 56 D CA 1.374 55.424 54.000 0.084 0.000 0.884 56 D CB 0.632 41.471 40.800 0.065 0.000 1.194 56 D HN 1.029 nan 8.370 nan 0.000 0.441 57 G N 0.798 109.643 108.800 0.075 0.000 2.284 57 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.247 57 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.247 57 G C 0.493 175.454 174.900 0.101 0.000 1.012 57 G CA 0.116 45.262 45.100 0.077 0.000 0.618 57 G HN 0.563 nan 8.290 nan 0.000 0.521 58 V N 3.365 123.346 119.914 0.112 0.000 2.814 58 V HA 0.305 4.425 4.120 -0.000 0.000 0.307 58 V C -0.757 175.467 176.094 0.217 0.000 1.089 58 V CA -0.024 62.371 62.300 0.158 0.000 1.212 58 V CB 0.712 32.611 31.823 0.126 0.000 0.912 58 V HN 0.332 nan 8.190 nan 0.000 0.497 59 P HA 0.250 nan 4.420 nan 0.000 0.274 59 P C 0.555 177.982 177.300 0.212 0.000 1.256 59 P CA -0.332 62.902 63.100 0.224 0.000 0.795 59 P CB 0.591 32.409 31.700 0.197 0.000 1.038 60 S N -0.313 115.425 115.700 0.064 0.000 2.489 60 S HA -0.038 4.432 4.470 -0.000 0.000 0.228 60 S C 1.609 176.156 174.600 -0.088 0.000 0.995 60 S CA 0.396 58.606 58.200 0.017 0.000 0.934 60 S CB -0.436 62.759 63.200 -0.008 0.000 0.771 60 S HN 0.354 nan 8.310 nan 0.000 0.522 61 R N 0.303 120.663 120.500 -0.234 0.000 2.133 61 R HA -0.113 4.227 4.340 -0.000 0.000 0.247 61 R C -0.075 175.906 176.300 -0.532 0.000 1.151 61 R CA 0.880 56.710 56.100 -0.450 0.000 0.971 61 R CB -0.490 29.389 30.300 -0.701 0.000 0.866 61 R HN 0.335 nan 8.270 nan 0.000 0.447 62 F N 0.644 120.518 119.950 -0.126 0.000 2.389 62 F HA 0.170 4.697 4.527 -0.000 0.000 0.337 62 F C 0.899 176.586 175.800 -0.188 0.000 1.112 62 F CA -0.324 57.547 58.000 -0.216 0.000 1.192 62 F CB 1.112 40.100 39.000 -0.021 0.000 1.185 62 F HN -0.045 nan 8.300 nan 0.000 0.552 63 S N -0.104 115.533 115.700 -0.106 0.000 2.643 63 S HA 0.921 5.391 4.470 -0.000 0.000 0.270 63 S C -0.806 173.749 174.600 -0.076 0.000 1.166 63 S CA -0.740 57.422 58.200 -0.063 0.000 0.815 63 S CB 1.632 64.774 63.200 -0.096 0.000 1.139 63 S HN 1.106 nan 8.310 nan 0.000 0.472 64 G N -0.046 108.764 108.800 0.017 0.000 2.761 64 G HA2 0.612 4.572 3.960 -0.000 0.000 0.296 64 G HA3 0.612 4.572 3.960 -0.000 0.000 0.296 64 G C -1.034 173.937 174.900 0.118 0.000 1.416 64 G CA 0.034 45.194 45.100 0.100 0.000 1.105 64 G HN 1.367 nan 8.290 nan 0.000 0.565 65 S N 0.606 116.387 115.700 0.136 0.000 2.632 65 S HA 1.002 5.472 4.470 -0.000 0.000 0.289 65 S C -0.053 174.648 174.600 0.167 0.000 1.115 65 S CA 0.305 58.568 58.200 0.106 0.000 0.889 65 S CB 2.207 65.427 63.200 0.034 0.000 1.116 65 S HN 2.560 nan 8.310 nan 0.000 0.486 66 G N 0.560 109.418 108.800 0.097 0.000 2.350 66 G HA2 0.498 4.457 3.960 -0.000 0.000 0.305 66 G HA3 0.498 4.457 3.960 -0.000 0.000 0.305 66 G C -0.880 173.949 174.900 -0.119 0.000 1.479 66 G CA -0.008 45.079 45.100 -0.022 0.000 0.949 66 G HN 2.076 nan 8.290 nan 0.000 0.651 67 S N -0.936 114.470 115.700 -0.489 0.000 2.587 67 S HA 0.931 5.400 4.470 -0.000 0.000 0.269 67 S C 0.995 175.279 174.600 -0.527 0.000 1.154 67 S CA 0.600 58.603 58.200 -0.328 0.000 0.824 67 S CB 1.254 64.349 63.200 -0.176 0.000 1.118 67 S HN 2.938 nan 8.310 nan 0.000 0.462 68 G N 1.798 110.413 108.800 -0.308 0.000 2.634 68 G HA2 -0.380 3.580 3.960 -0.000 0.000 0.318 68 G HA3 -0.380 3.580 3.960 -0.000 0.000 0.318 68 G C 0.955 175.680 174.900 -0.291 0.000 1.207 68 G CA 2.047 46.963 45.100 -0.306 0.000 0.987 68 G HN 2.238 nan 8.290 nan 0.000 0.547 69 T N -2.242 112.135 114.554 -0.296 0.000 2.990 69 T HA 0.379 4.729 4.350 -0.000 0.000 0.250 69 T C 0.277 174.825 174.700 -0.253 0.000 1.041 69 T CA 1.072 63.077 62.100 -0.158 0.000 1.010 69 T CB 0.465 69.274 68.868 -0.098 0.000 1.003 69 T HN 0.386 nan 8.240 nan 0.000 0.499 70 D N 1.735 121.862 120.400 -0.455 0.000 2.359 70 D HA 0.466 5.106 4.640 -0.000 0.000 0.230 70 D C -1.256 174.699 176.300 -0.576 0.000 1.118 70 D CA -0.175 53.617 54.000 -0.347 0.000 0.844 70 D CB 0.459 41.137 40.800 -0.202 0.000 1.059 70 D HN 0.374 nan 8.370 nan 0.000 0.493 71 Y N 0.281 120.637 120.300 0.094 0.000 2.462 71 Y HA 0.568 5.118 4.550 -0.000 0.000 0.346 71 Y C 0.526 176.604 175.900 0.297 0.000 0.976 71 Y CA -0.876 57.333 58.100 0.183 0.000 1.044 71 Y CB 2.507 41.086 38.460 0.198 0.000 1.230 71 Y HN 0.057 nan 8.280 nan 0.000 0.455 72 T N 3.275 118.103 114.554 0.456 0.000 2.912 72 T HA 0.561 4.911 4.350 -0.000 0.000 0.299 72 T C -2.070 172.763 174.700 0.220 0.000 1.052 72 T CA -0.580 61.716 62.100 0.327 0.000 0.996 72 T CB 0.568 69.517 68.868 0.136 0.000 1.070 72 T HN 0.430 nan 8.240 nan 0.000 0.465 73 F N 3.137 122.903 119.950 -0.307 0.000 2.493 73 F HA 0.705 5.232 4.527 -0.000 0.000 0.329 73 F C -0.554 174.997 175.800 -0.415 0.000 1.126 73 F CA -0.324 57.255 58.000 -0.701 0.000 0.937 73 F CB 1.858 39.696 39.000 -1.937 0.000 1.146 73 F HN 0.427 nan 8.300 nan 0.000 0.442 74 T N 7.563 121.632 114.554 -0.808 0.000 2.812 74 T HA 0.501 4.851 4.350 -0.000 0.000 0.282 74 T C -0.221 174.007 174.700 -0.787 0.000 0.990 74 T CA -0.445 61.248 62.100 -0.677 0.000 0.960 74 T CB 1.146 69.803 68.868 -0.352 0.000 0.948 74 T HN 0.448 nan 8.240 nan 0.000 0.438 75 I N 3.303 123.472 120.570 -0.669 0.000 2.301 75 I HA 0.136 4.306 4.170 -0.000 0.000 0.292 75 I C 1.740 177.617 176.117 -0.401 0.000 1.046 75 I CA -0.315 60.645 61.300 -0.566 0.000 1.282 75 I CB 1.396 39.142 38.000 -0.423 0.000 1.409 75 I HN 0.775 nan 8.210 nan 0.000 0.484 76 S N 3.438 118.916 115.700 -0.371 0.000 2.423 76 S HA -0.082 4.388 4.470 -0.000 0.000 0.231 76 S C 0.969 175.443 174.600 -0.210 0.000 1.014 76 S CA 0.640 58.689 58.200 -0.252 0.000 0.965 76 S CB 0.105 63.181 63.200 -0.207 0.000 0.785 76 S HN 0.592 nan 8.310 nan 0.000 0.495 77 S N 0.812 116.371 115.700 -0.236 0.000 2.383 77 S HA 0.432 4.902 4.470 -0.000 0.000 0.196 77 S C -0.812 173.689 174.600 -0.164 0.000 1.364 77 S CA -0.815 57.283 58.200 -0.171 0.000 1.212 77 S CB 0.119 63.234 63.200 -0.141 0.000 1.171 77 S HN 0.454 nan 8.310 nan 0.000 0.456 78 L N 4.496 125.637 121.223 -0.138 0.000 2.667 78 L HA 0.198 4.538 4.340 -0.000 0.000 0.278 78 L C 0.026 176.858 176.870 -0.064 0.000 1.217 78 L CA 1.523 56.304 54.840 -0.097 0.000 0.935 78 L CB 0.186 42.206 42.059 -0.066 0.000 1.193 78 L HN 0.623 nan 8.230 nan 0.000 0.493 79 Q N 6.073 125.846 119.800 -0.044 0.000 2.387 79 Q HA 0.359 4.699 4.340 -0.000 0.000 0.273 79 Q C -1.816 174.200 176.000 0.026 0.000 1.089 79 Q CA -1.829 53.964 55.803 -0.015 0.000 0.824 79 Q CB 1.699 30.422 28.738 -0.025 0.000 1.367 79 Q HN 0.364 nan 8.270 nan 0.000 0.443 80 P HA -0.226 nan 4.420 nan 0.000 0.217 80 P C -0.028 177.313 177.300 0.069 0.000 1.148 80 P CA 1.591 64.717 63.100 0.044 0.000 0.834 80 P CB 0.280 32.000 31.700 0.032 0.000 0.783 81 E N -1.380 118.867 120.200 0.078 0.000 2.463 81 E HA -0.010 4.340 4.350 -0.000 0.000 0.191 81 E C 0.604 177.308 176.600 0.173 0.000 1.083 81 E CA 0.277 56.742 56.400 0.108 0.000 0.872 81 E CB -0.461 29.299 29.700 0.099 0.000 0.966 81 E HN 0.275 nan 8.360 nan 0.000 0.491 82 D N 0.371 120.884 120.400 0.190 0.000 2.407 82 D HA 0.112 4.752 4.640 -0.000 0.000 0.208 82 D C 0.274 176.775 176.300 0.335 0.000 1.083 82 D CA -0.086 54.106 54.000 0.320 0.000 0.844 82 D CB 0.440 41.392 40.800 0.254 0.000 0.967 82 D HN 0.217 nan 8.370 nan 0.000 0.506 83 I N 1.940 122.635 120.570 0.208 0.000 2.574 83 I HA 0.188 4.358 4.170 -0.000 0.000 0.291 83 I C 0.526 176.747 176.117 0.174 0.000 1.131 83 I CA 0.129 61.539 61.300 0.183 0.000 1.352 83 I CB -0.152 37.915 38.000 0.112 0.000 1.431 83 I HN -0.083 nan 8.210 nan 0.000 0.543 84 A N 4.732 127.690 122.820 0.231 0.000 2.506 84 A HA 0.725 5.045 4.320 -0.000 0.000 0.305 84 A C -0.624 177.032 177.584 0.120 0.000 1.166 84 A CA -0.554 51.535 52.037 0.087 0.000 0.638 84 A CB 1.263 20.222 19.000 -0.068 0.000 1.336 84 A HN 0.353 nan 8.150 nan 0.000 0.493 85 T N 0.772 115.305 114.554 -0.036 0.000 2.824 85 T HA 0.647 4.996 4.350 -0.000 0.000 0.280 85 T C -1.582 172.997 174.700 -0.202 0.000 0.995 85 T CA 0.275 62.354 62.100 -0.034 0.000 1.009 85 T CB 0.420 69.215 68.868 -0.122 0.000 0.955 85 T HN 0.336 nan 8.240 nan 0.000 0.452 86 Y N 1.571 121.777 120.300 -0.157 0.000 2.364 86 Y HA 0.595 5.145 4.550 -0.000 0.000 0.340 86 Y C -0.430 175.417 175.900 -0.088 0.000 0.975 86 Y CA -1.220 56.855 58.100 -0.042 0.000 1.089 86 Y CB 1.020 39.469 38.460 -0.018 0.000 1.192 86 Y HN 0.590 nan 8.280 nan 0.000 0.454 87 Y N 0.936 121.449 120.300 0.355 0.000 2.659 87 Y HA 0.701 5.251 4.550 -0.000 0.000 0.333 87 Y C 0.063 176.117 175.900 0.256 0.000 1.064 87 Y CA -1.229 57.060 58.100 0.316 0.000 1.141 87 Y CB 1.706 40.331 38.460 0.274 0.000 1.316 87 Y HN 0.733 nan 8.280 nan 0.000 0.509 88 c N 0.273 119.010 118.600 0.228 0.000 2.898 88 c HA 0.862 5.432 4.570 -0.000 0.000 0.304 88 c C -1.152 172.896 174.090 -0.069 0.000 1.237 88 c CA -0.702 55.446 56.329 -0.303 0.000 1.529 88 c CB 1.311 43.240 42.510 -0.969 0.000 2.021 88 c HN 0.929 nan 8.230 nan 0.000 0.474 89 Q N 1.257 120.934 119.800 -0.205 0.000 2.284 89 Q HA 0.508 4.848 4.340 -0.000 0.000 0.269 89 Q C -1.174 174.602 176.000 -0.373 0.000 1.026 89 Q CA -0.227 55.312 55.803 -0.441 0.000 0.831 89 Q CB 1.592 29.885 28.738 -0.742 0.000 1.322 89 Q HN 1.072 nan 8.270 nan 0.000 0.419 90 H N 1.554 120.362 119.070 -0.437 0.000 2.482 90 H HA 0.469 5.025 4.556 -0.000 0.000 0.344 90 H C -1.136 173.990 175.328 -0.336 0.000 1.151 90 H CA -0.364 55.556 56.048 -0.213 0.000 1.300 90 H CB 0.803 30.514 29.762 -0.086 0.000 1.494 90 H HN 0.592 nan 8.280 nan 0.000 0.542 91 F N 1.398 121.309 119.950 -0.066 0.000 2.791 91 F HA 0.130 4.657 4.527 -0.000 0.000 0.316 91 F C -0.375 175.442 175.800 0.028 0.000 1.134 91 F CA -0.617 57.317 58.000 -0.110 0.000 1.222 91 F CB 0.521 39.556 39.000 0.060 0.000 1.034 91 F HN 0.587 nan 8.300 nan 0.000 0.516 92 W N 2.720 124.179 121.300 0.266 0.000 2.422 92 W HA 0.438 5.098 4.660 -0.000 0.000 0.349 92 W C 0.456 177.082 176.519 0.178 0.000 1.062 92 W CA 0.197 57.695 57.345 0.255 0.000 1.497 92 W CB 0.412 30.110 29.460 0.397 0.000 1.407 92 W HN 0.147 nan 8.180 nan 0.000 0.393 93 S N 2.390 117.779 115.700 -0.518 0.000 3.678 93 S HA -0.229 4.240 4.470 -0.000 0.000 0.657 93 S C -0.010 174.488 174.600 -0.171 0.000 2.117 93 S CA 1.150 59.108 58.200 -0.403 0.000 2.262 93 S CB -0.828 62.105 63.200 -0.445 0.000 0.326 93 S HN 0.878 nan 8.310 nan 0.000 1.652 94 T N 1.368 115.841 114.554 -0.134 0.000 2.940 94 T HA 0.839 5.189 4.350 -0.000 0.000 0.288 94 T C -2.460 172.221 174.700 -0.033 0.000 1.033 94 T CA -1.043 60.998 62.100 -0.098 0.000 1.033 94 T CB 1.465 70.270 68.868 -0.105 0.000 1.079 94 T HN 0.743 nan 8.240 nan 0.000 0.496 95 P HA 0.432 nan 4.420 nan 0.000 0.278 95 P C -0.805 176.441 177.300 -0.090 0.000 1.258 95 P CA -0.833 62.231 63.100 -0.060 0.000 0.811 95 P CB 0.794 32.475 31.700 -0.032 0.000 1.063 96 R N 0.429 120.773 120.500 -0.260 0.000 2.573 96 R HA 0.691 5.031 4.340 -0.000 0.000 0.272 96 R C -0.228 175.905 176.300 -0.279 0.000 1.009 96 R CA -0.453 55.343 56.100 -0.506 0.000 1.059 96 R CB -0.095 29.674 30.300 -0.885 0.000 1.112 96 R HN 0.420 nan 8.270 nan 0.000 0.517 97 T N 1.255 115.682 114.554 -0.213 0.000 2.912 97 T HA 0.527 4.877 4.350 -0.000 0.000 0.299 97 T C -0.674 173.931 174.700 -0.159 0.000 1.052 97 T CA -0.473 61.585 62.100 -0.070 0.000 0.996 97 T CB 1.016 69.930 68.868 0.077 0.000 1.070 97 T HN 0.279 nan 8.240 nan 0.000 0.465 98 F N 1.022 120.937 119.950 -0.059 0.000 2.399 98 F HA 0.628 5.155 4.527 -0.000 0.000 0.328 98 F C 1.377 177.198 175.800 0.035 0.000 1.084 98 F CA -0.377 57.599 58.000 -0.041 0.000 1.053 98 F CB 0.926 39.869 39.000 -0.094 0.000 1.209 98 F HN 0.737 nan 8.300 nan 0.000 0.502 99 G N 0.555 109.524 108.800 0.281 0.000 2.653 99 G HA2 0.233 4.193 3.960 -0.000 0.000 0.265 99 G HA3 0.233 4.193 3.960 -0.000 0.000 0.265 99 G C 0.035 175.131 174.900 0.327 0.000 1.237 99 G CA -0.440 44.795 45.100 0.224 0.000 0.946 99 G HN 0.641 nan 8.290 nan 0.000 0.522 100 Q N -0.428 119.518 119.800 0.244 0.000 2.444 100 Q HA 0.341 4.681 4.340 -0.000 0.000 0.206 100 Q C 1.186 177.307 176.000 0.201 0.000 0.948 100 Q CA 0.534 56.484 55.803 0.245 0.000 0.946 100 Q CB 0.010 28.833 28.738 0.141 0.000 1.027 100 Q HN 1.206 nan 8.270 nan 0.000 0.513 101 G N 0.173 109.032 108.800 0.097 0.000 2.825 101 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.686 101 G HA3 -0.192 3.768 3.960 -0.000 0.000 0.686 101 G C -0.429 174.360 174.900 -0.186 0.000 1.362 101 G CA -0.197 44.649 45.100 -0.424 0.000 0.975 101 G HN 0.117 nan 8.290 nan 0.000 0.594 102 T N 1.935 116.438 114.554 -0.084 0.000 2.895 102 T HA 0.594 4.944 4.350 -0.000 0.000 0.283 102 T C 0.519 175.238 174.700 0.031 0.000 1.014 102 T CA -0.383 61.731 62.100 0.022 0.000 1.037 102 T CB 1.684 70.609 68.868 0.096 0.000 1.006 102 T HN 0.752 nan 8.240 nan 0.000 0.468 103 K N 2.858 123.285 120.400 0.046 0.000 2.404 103 K HA 0.503 4.823 4.320 -0.000 0.000 0.257 103 K C -0.905 175.753 176.600 0.097 0.000 1.026 103 K CA -0.537 55.793 56.287 0.071 0.000 0.951 103 K CB 0.410 32.933 32.500 0.038 0.000 1.203 103 K HN 0.324 nan 8.250 nan 0.000 0.446 104 V N 4.455 124.466 119.914 0.161 0.000 2.649 104 V HA 0.231 4.351 4.120 -0.000 0.000 0.292 104 V C -0.027 176.133 176.094 0.110 0.000 1.055 104 V CA -0.039 62.333 62.300 0.121 0.000 1.023 104 V CB 0.965 32.870 31.823 0.136 0.000 0.992 104 V HN 0.964 nan 8.190 nan 0.000 0.480 105 E N 3.841 124.082 120.200 0.069 0.000 2.430 105 E HA 0.498 4.848 4.350 -0.000 0.000 0.279 105 E C -1.672 174.951 176.600 0.038 0.000 1.003 105 E CA -1.076 55.359 56.400 0.058 0.000 0.801 105 E CB 1.758 31.488 29.700 0.050 0.000 1.313 105 E HN 0.268 nan 8.360 nan 0.000 0.459 106 I N 1.862 122.453 120.570 0.035 0.000 2.352 106 I HA 0.138 4.308 4.170 -0.000 0.000 0.290 106 I C 0.473 176.600 176.117 0.016 0.000 1.036 106 I CA -0.319 60.995 61.300 0.023 0.000 1.336 106 I CB 0.722 38.736 38.000 0.023 0.000 1.407 106 I HN 0.601 nan 8.210 nan 0.000 0.497 107 K N 7.809 128.214 120.400 0.009 0.000 2.451 107 K HA 0.120 4.440 4.320 -0.000 0.000 0.280 107 K C 0.040 176.643 176.600 0.006 0.000 1.020 107 K CA 0.035 56.326 56.287 0.006 0.000 1.008 107 K CB 0.512 33.013 32.500 0.001 0.000 0.917 107 K HN 0.554 nan 8.250 nan 0.000 0.478 108 R N 0.000 120.504 120.500 0.007 0.000 2.786 108 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 108 R CA 0.000 56.104 56.100 0.007 0.000 0.921 108 R CB 0.000 30.302 30.300 0.004 0.000 0.687 108 R HN 0.000 nan 8.270 nan 0.000 0.535