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 1vqk_1_Q DATA FIRST_RESID 1 DATA SEQUENCE PSSNGPLEGT RGKLKNKPRD RGTSPPQRAV EEFDDGEKVH LKIDPSVPNG DATA SEQUENCE RFHPRFDGQT GTVEGKQGDA YKVDIVDGGK EKTIIVTAAH LRRQE 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 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.298 177.300 -0.004 0.000 1.155 1 P CA 0.000 63.098 63.100 -0.003 0.000 0.800 1 P CB 0.000 31.698 31.700 -0.003 0.000 0.726 2 S N -1.034 114.664 115.700 -0.004 0.000 2.436 2 S HA 0.206 4.676 4.470 -0.000 0.000 0.228 2 S C 0.793 175.390 174.600 -0.004 0.000 1.014 2 S CA 1.087 59.285 58.200 -0.004 0.000 0.950 2 S CB -0.285 62.912 63.200 -0.005 0.000 0.784 2 S HN 0.768 nan 8.310 nan 0.000 0.504 3 S N 0.254 115.951 115.700 -0.005 0.000 2.697 3 S HA 0.637 5.107 4.470 -0.000 0.000 0.289 3 S C -0.561 174.037 174.600 -0.003 0.000 1.149 3 S CA -0.844 57.353 58.200 -0.005 0.000 0.850 3 S CB 1.354 64.550 63.200 -0.007 0.000 1.151 3 S HN 0.153 nan 8.310 nan 0.000 0.491 4 N N -0.447 118.252 118.700 -0.001 0.000 2.365 4 N HA 0.312 5.052 4.740 -0.000 0.000 0.257 4 N C 0.319 175.834 175.510 0.008 0.000 1.287 4 N CA 0.049 53.101 53.050 0.004 0.000 0.882 4 N CB 0.493 38.983 38.487 0.005 0.000 1.250 4 N HN 0.899 nan 8.380 nan 0.000 0.507 5 G N 0.470 109.269 108.800 -0.002 0.000 2.667 5 G HA2 0.148 4.108 3.960 -0.000 0.000 0.250 5 G HA3 0.148 4.108 3.960 -0.000 0.000 0.250 5 G C -1.325 173.566 174.900 -0.015 0.000 1.212 5 G CA -0.783 44.312 45.100 -0.009 0.000 0.874 5 G HN 0.099 nan 8.290 nan 0.000 0.561 6 P HA -0.030 nan 4.420 nan 0.000 0.218 6 P C 1.466 178.640 177.300 -0.210 0.000 1.149 6 P CA 0.832 63.840 63.100 -0.153 0.000 0.817 6 P CB 0.125 31.693 31.700 -0.221 0.000 0.785 7 L N -0.965 120.175 121.223 -0.139 0.000 2.653 7 L HA 0.119 4.459 4.340 -0.000 0.000 0.232 7 L C 1.060 177.886 176.870 -0.074 0.000 1.169 7 L CA -0.193 54.574 54.840 -0.122 0.000 0.951 7 L CB -0.689 41.308 42.059 -0.102 0.000 1.181 7 L HN 0.030 nan 8.230 nan 0.000 0.460 8 E N 1.990 122.158 120.200 -0.053 0.000 2.417 8 E HA 0.007 4.357 4.350 -0.000 0.000 0.261 8 E C 0.987 177.572 176.600 -0.025 0.000 1.000 8 E CA 0.854 57.236 56.400 -0.029 0.000 0.919 8 E CB 0.817 30.509 29.700 -0.013 0.000 0.955 8 E HN 0.409 nan 8.360 nan 0.000 0.455 9 G N 3.996 112.783 108.800 -0.022 0.000 2.225 9 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.267 9 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.267 9 G C 0.602 175.489 174.900 -0.021 0.000 1.024 9 G CA 0.932 46.022 45.100 -0.017 0.000 0.784 9 G HN 0.695 nan 8.290 nan 0.000 0.507 10 T N -3.011 111.524 114.554 -0.032 0.000 3.214 10 T HA 0.379 4.729 4.350 -0.000 0.000 0.264 10 T C 1.660 176.341 174.700 -0.032 0.000 1.012 10 T CA 0.586 62.663 62.100 -0.038 0.000 0.901 10 T CB 0.426 69.255 68.868 -0.066 0.000 1.070 10 T HN 0.407 nan 8.240 nan 0.000 0.561 11 R N 1.124 121.610 120.500 -0.024 0.000 2.094 11 R HA -0.088 4.252 4.340 -0.000 0.000 0.239 11 R C 2.430 178.721 176.300 -0.015 0.000 1.137 11 R CA 2.165 58.253 56.100 -0.020 0.000 0.943 11 R CB -1.028 29.263 30.300 -0.014 0.000 0.850 11 R HN 0.548 nan 8.270 nan 0.000 0.433 12 G N 1.531 110.325 108.800 -0.010 0.000 2.434 12 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.214 12 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.214 12 G C 1.290 176.188 174.900 -0.004 0.000 1.202 12 G CA 1.081 46.178 45.100 -0.005 0.000 0.788 12 G HN 0.506 nan 8.290 nan 0.000 0.539 13 K N 0.180 120.578 120.400 -0.004 0.000 2.360 13 K HA 0.114 4.434 4.320 -0.000 0.000 0.201 13 K C 1.632 178.226 176.600 -0.010 0.000 1.046 13 K CA 0.951 57.239 56.287 0.001 0.000 0.945 13 K CB -0.221 32.284 32.500 0.008 0.000 0.750 13 K HN 0.366 nan 8.250 nan 0.000 0.464 14 L N 0.562 121.770 121.223 -0.025 0.000 2.857 14 L HA 0.264 4.604 4.340 -0.000 0.000 0.249 14 L C 0.154 177.012 176.870 -0.021 0.000 1.172 14 L CA -0.399 54.419 54.840 -0.036 0.000 0.980 14 L CB 0.339 42.360 42.059 -0.064 0.000 1.299 14 L HN 0.120 nan 8.230 nan 0.000 0.535 15 K N 0.972 121.366 120.400 -0.011 0.000 2.164 15 K HA 0.301 4.621 4.320 -0.000 0.000 0.258 15 K C -0.367 176.235 176.600 0.002 0.000 0.951 15 K CA -0.524 55.759 56.287 -0.006 0.000 0.844 15 K CB 1.581 34.077 32.500 -0.006 0.000 1.099 15 K HN 0.007 nan 8.250 nan 0.000 0.435 16 N N 2.071 120.773 118.700 0.004 0.000 2.530 16 N HA 0.068 4.808 4.740 -0.000 0.000 0.277 16 N C -1.012 174.503 175.510 0.008 0.000 1.168 16 N CA -0.414 52.642 53.050 0.009 0.000 0.979 16 N CB 0.730 39.223 38.487 0.010 0.000 1.141 16 N HN 0.232 nan 8.380 nan 0.000 0.459 17 K N 2.778 123.184 120.400 0.010 0.000 2.368 17 K HA 0.101 4.421 4.320 -0.000 0.000 0.282 17 K C -1.681 174.924 176.600 0.007 0.000 1.035 17 K CA -1.515 54.777 56.287 0.008 0.000 0.973 17 K CB 0.741 33.247 32.500 0.010 0.000 0.957 17 K HN 0.316 nan 8.250 nan 0.000 0.474 18 P HA -0.293 nan 4.420 nan 0.000 0.222 18 P C 0.341 177.644 177.300 0.005 0.000 1.157 18 P CA 1.718 64.820 63.100 0.005 0.000 0.905 18 P CB 0.195 31.897 31.700 0.004 0.000 0.792 19 R N -1.284 119.220 120.500 0.006 0.000 2.307 19 R HA -0.014 4.326 4.340 -0.000 0.000 0.199 19 R C 0.898 177.203 176.300 0.008 0.000 1.000 19 R CA 0.716 56.820 56.100 0.007 0.000 1.023 19 R CB -0.266 30.038 30.300 0.006 0.000 0.908 19 R HN 0.303 nan 8.270 nan 0.000 0.473 20 D N 0.312 120.718 120.400 0.009 0.000 2.363 20 D HA -0.024 4.616 4.640 -0.000 0.000 0.214 20 D C 0.308 176.615 176.300 0.011 0.000 1.093 20 D CA -0.005 54.002 54.000 0.012 0.000 0.837 20 D CB 0.338 41.147 40.800 0.015 0.000 0.948 20 D HN 0.053 nan 8.370 nan 0.000 0.507 21 R N 1.263 121.768 120.500 0.008 0.000 2.643 21 R HA 0.320 4.660 4.340 -0.000 0.000 0.270 21 R C 0.360 176.664 176.300 0.007 0.000 1.061 21 R CA 0.814 56.918 56.100 0.007 0.000 1.107 21 R CB 0.413 30.716 30.300 0.005 0.000 0.999 21 R HN 0.168 nan 8.270 nan 0.000 0.460 22 G N 1.539 110.342 108.800 0.007 0.000 2.663 22 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.686 22 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.686 22 G C -0.763 174.141 174.900 0.007 0.000 1.246 22 G CA -0.421 44.683 45.100 0.006 0.000 0.795 22 G HN 0.665 nan 8.290 nan 0.000 0.627 23 T N 1.936 116.493 114.554 0.006 0.000 2.819 23 T HA 0.344 4.694 4.350 -0.000 0.000 0.282 23 T C 1.169 175.872 174.700 0.004 0.000 1.013 23 T CA 1.047 63.150 62.100 0.005 0.000 1.159 23 T CB 0.312 69.182 68.868 0.004 0.000 1.007 23 T HN 0.952 nan 8.240 nan 0.000 0.514 24 S N 4.380 120.081 115.700 0.003 0.000 2.601 24 S HA 0.329 4.799 4.470 -0.000 0.000 0.271 24 S C -1.904 172.697 174.600 0.000 0.000 1.305 24 S CA -1.163 57.038 58.200 0.002 0.000 1.022 24 S CB 0.365 63.563 63.200 -0.003 0.000 0.940 24 S HN 0.511 nan 8.310 nan 0.000 0.525 25 P HA 0.174 nan 4.420 nan 0.000 0.265 25 P C -1.983 175.318 177.300 0.001 0.000 1.193 25 P CA -0.952 62.150 63.100 0.003 0.000 0.765 25 P CB -0.005 31.698 31.700 0.005 0.000 0.823 26 P HA -0.166 nan 4.420 nan 0.000 0.220 26 P C 1.560 178.861 177.300 0.001 0.000 1.148 26 P CA 0.847 63.947 63.100 0.001 0.000 0.803 26 P CB 0.139 31.840 31.700 0.001 0.000 0.782 27 Q N 1.204 121.004 119.800 -0.000 0.000 2.029 27 Q HA -0.242 4.098 4.340 -0.000 0.000 0.209 27 Q C 2.203 178.202 176.000 -0.001 0.000 0.999 27 Q CA 2.261 58.061 55.803 -0.005 0.000 0.857 27 Q CB -0.558 28.177 28.738 -0.006 0.000 0.926 27 Q HN 0.236 nan 8.270 nan 0.000 0.415 28 R N -0.665 119.841 120.500 0.010 0.000 2.316 28 R HA 0.089 4.429 4.340 -0.000 0.000 0.202 28 R C 1.436 177.765 176.300 0.048 0.000 1.029 28 R CA 0.948 57.067 56.100 0.032 0.000 1.018 28 R CB -0.169 30.159 30.300 0.046 0.000 0.888 28 R HN 0.229 nan 8.270 nan 0.000 0.471 29 A N 0.801 123.636 122.820 0.026 0.000 2.238 29 A HA 0.195 4.515 4.320 -0.000 0.000 0.210 29 A C 1.506 179.124 177.584 0.056 0.000 1.179 29 A CA 0.094 52.149 52.037 0.030 0.000 0.827 29 A CB 0.575 19.576 19.000 0.001 0.000 0.856 29 A HN 0.175 nan 8.150 nan 0.000 0.488 30 V N -0.301 119.638 119.914 0.041 0.000 3.432 30 V HA 0.090 4.210 4.120 -0.000 0.000 0.298 30 V C 0.468 176.571 176.094 0.016 0.000 1.464 30 V CA 0.003 62.324 62.300 0.035 0.000 1.046 30 V CB -0.047 31.782 31.823 0.010 0.000 0.887 30 V HN 0.488 nan 8.190 nan 0.000 0.441 31 E N 2.249 122.440 120.200 -0.015 0.000 2.467 31 E HA -0.007 4.343 4.350 -0.000 0.000 0.264 31 E C -0.048 176.422 176.600 -0.216 0.000 1.020 31 E CA 0.653 56.944 56.400 -0.182 0.000 0.945 31 E CB 0.363 29.896 29.700 -0.280 0.000 0.942 31 E HN 0.340 nan 8.360 nan 0.000 0.449 32 E N 3.027 123.019 120.200 -0.347 0.000 2.183 32 E HA 0.338 4.688 4.350 -0.000 0.000 0.271 32 E C -0.811 175.509 176.600 -0.467 0.000 0.919 32 E CA -0.525 55.788 56.400 -0.146 0.000 0.781 32 E CB 0.937 30.622 29.700 -0.025 0.000 1.140 32 E HN 0.349 nan 8.360 nan 0.000 0.402 33 F N 0.785 120.751 119.950 0.027 0.000 2.561 33 F HA 0.317 4.844 4.527 -0.000 0.000 0.321 33 F C 0.599 176.404 175.800 0.008 0.000 1.065 33 F CA -0.922 56.991 58.000 -0.145 0.000 0.934 33 F CB 1.540 40.239 39.000 -0.503 0.000 1.215 33 F HN 0.117 nan 8.300 nan 0.000 0.471 34 D N 0.597 121.095 120.400 0.164 0.000 2.277 34 D HA 0.180 4.820 4.640 -0.000 0.000 0.250 34 D C -0.819 175.540 176.300 0.098 0.000 1.032 34 D CA -0.433 53.639 54.000 0.120 0.000 0.947 34 D CB 1.053 41.892 40.800 0.066 0.000 1.159 34 D HN 0.363 nan 8.370 nan 0.000 0.460 35 D N -0.203 120.249 120.400 0.086 0.000 2.472 35 D HA 0.291 4.931 4.640 -0.000 0.000 0.237 35 D C 1.568 177.883 176.300 0.025 0.000 1.141 35 D CA 0.810 54.844 54.000 0.057 0.000 0.875 35 D CB 0.758 41.587 40.800 0.048 0.000 1.192 35 D HN 0.668 nan 8.370 nan 0.000 0.450 36 G N 1.781 110.582 108.800 0.002 0.000 2.268 36 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.240 36 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.240 36 G C 0.285 175.167 174.900 -0.029 0.000 1.010 36 G CA -0.012 45.080 45.100 -0.014 0.000 0.618 36 G HN 0.558 nan 8.290 nan 0.000 0.516 37 E N 1.330 121.516 120.200 -0.024 0.000 2.392 37 E HA 0.285 4.635 4.350 -0.000 0.000 0.264 37 E C 0.100 176.634 176.600 -0.110 0.000 1.024 37 E CA -0.011 56.365 56.400 -0.039 0.000 0.903 37 E CB 0.474 30.187 29.700 0.022 0.000 0.963 37 E HN 0.063 nan 8.360 nan 0.000 0.432 38 K N 2.122 122.448 120.400 -0.124 0.000 2.258 38 K HA 0.242 4.562 4.320 -0.000 0.000 0.284 38 K C -0.400 176.025 176.600 -0.291 0.000 1.051 38 K CA -0.365 55.812 56.287 -0.185 0.000 0.923 38 K CB 1.090 33.495 32.500 -0.159 0.000 1.046 38 K HN 0.362 nan 8.250 nan 0.000 0.474 39 V N 0.021 119.724 119.914 -0.352 0.000 2.638 39 V HA 0.421 4.541 4.120 -0.000 0.000 0.306 39 V C -0.516 175.383 176.094 -0.326 0.000 1.052 39 V CA -1.070 60.962 62.300 -0.446 0.000 0.885 39 V CB 1.294 32.734 31.823 -0.639 0.000 0.999 39 V HN 0.752 nan 8.190 nan 0.000 0.424 40 H N 3.992 122.975 119.070 -0.146 0.000 2.610 40 H HA 0.631 5.187 4.556 0.000 0.000 0.336 40 H C -0.794 174.476 175.328 -0.097 0.000 1.087 40 H CA -0.438 55.553 56.048 -0.096 0.000 1.405 40 H CB 1.566 31.306 29.762 -0.036 0.000 1.460 40 H HN 0.529 nan 8.280 nan 0.000 0.538 41 L N 3.513 124.745 121.223 0.015 0.000 2.282 41 L HA 0.351 4.691 4.340 -0.000 0.000 0.288 41 L C -0.246 176.752 176.870 0.213 0.000 1.033 41 L CA -0.265 54.549 54.840 -0.045 0.000 0.807 41 L CB 0.973 42.708 42.059 -0.540 0.000 1.209 41 L HN 0.534 nan 8.230 nan 0.000 0.423 42 K N 3.877 124.532 120.400 0.425 0.000 2.651 42 K HA 0.462 4.782 4.320 -0.000 0.000 0.259 42 K C -1.183 175.650 176.600 0.388 0.000 1.017 42 K CA -0.263 56.260 56.287 0.394 0.000 0.897 42 K CB 0.766 33.393 32.500 0.213 0.000 1.262 42 K HN 0.437 nan 8.250 nan 0.000 0.460 43 I N 2.652 123.356 120.570 0.224 0.000 2.710 43 I HA 0.030 4.200 4.170 -0.000 0.000 0.286 43 I C 0.256 176.501 176.117 0.213 0.000 1.181 43 I CA 0.227 61.558 61.300 0.053 0.000 1.430 43 I CB 0.540 38.319 38.000 -0.367 0.000 1.367 43 I HN 0.613 nan 8.210 nan 0.000 0.577 44 D N 8.800 129.451 120.400 0.418 0.000 2.359 44 D HA 0.214 4.854 4.640 -0.000 0.000 0.230 44 D C -1.707 174.675 176.300 0.138 0.000 1.118 44 D CA -2.280 51.830 54.000 0.184 0.000 0.844 44 D CB 1.699 42.540 40.800 0.068 0.000 1.059 44 D HN 0.151 nan 8.370 nan 0.000 0.493 45 P HA -0.151 nan 4.420 nan 0.000 0.218 45 P C 1.008 178.329 177.300 0.035 0.000 1.152 45 P CA 1.162 64.281 63.100 0.031 0.000 0.857 45 P CB 0.327 32.038 31.700 0.017 0.000 0.787 46 S N -1.623 114.100 115.700 0.039 0.000 2.522 46 S HA 0.015 4.485 4.470 -0.000 0.000 0.227 46 S C 0.808 175.431 174.600 0.037 0.000 0.986 46 S CA 0.414 58.630 58.200 0.028 0.000 0.929 46 S CB -0.286 62.925 63.200 0.018 0.000 0.769 46 S HN -0.058 nan 8.310 nan 0.000 0.529 47 V N 3.323 123.280 119.914 0.072 0.000 2.328 47 V HA 0.221 4.341 4.120 -0.000 0.000 0.278 47 V C -1.801 174.379 176.094 0.144 0.000 1.021 47 V CA -1.660 60.694 62.300 0.090 0.000 0.838 47 V CB 1.169 33.003 31.823 0.019 0.000 0.999 47 V HN 0.086 nan 8.190 nan 0.000 0.447 48 P HA -0.047 nan 4.420 nan 0.000 0.214 48 P C 0.363 177.690 177.300 0.046 0.000 1.162 48 P CA 1.095 64.219 63.100 0.040 0.000 0.879 48 P CB 0.243 31.956 31.700 0.022 0.000 0.786 49 N N -1.370 117.381 118.700 0.085 0.000 2.458 49 N HA 0.324 5.064 4.740 -0.000 0.000 0.271 49 N C 1.184 176.804 175.510 0.182 0.000 1.210 49 N CA 0.519 53.621 53.050 0.087 0.000 0.978 49 N CB 0.205 38.731 38.487 0.065 0.000 1.206 49 N HN 0.151 nan 8.380 nan 0.000 0.536 50 G N 0.040 108.916 108.800 0.127 0.000 2.148 50 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.254 50 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.254 50 G C 0.111 175.090 174.900 0.133 0.000 0.981 50 G CA 0.103 45.318 45.100 0.190 0.000 0.670 50 G HN 0.542 nan 8.290 nan 0.000 0.528 51 R N -0.682 119.729 120.500 -0.148 0.000 2.577 51 R HA 0.642 4.982 4.340 -0.000 0.000 0.269 51 R C 0.706 176.884 176.300 -0.203 0.000 1.084 51 R CA 0.137 55.928 56.100 -0.515 0.000 1.163 51 R CB 0.329 30.255 30.300 -0.624 0.000 1.100 51 R HN 0.404 nan 8.270 nan 0.000 0.547 52 F N -2.371 117.541 119.950 -0.063 0.000 2.631 52 F HA 0.352 4.879 4.527 -0.000 0.000 0.350 52 F C 0.382 176.233 175.800 0.085 0.000 1.080 52 F CA -1.407 56.649 58.000 0.093 0.000 1.026 52 F CB 0.171 39.281 39.000 0.184 0.000 1.347 52 F HN 0.282 nan 8.300 nan 0.000 0.501 53 H N 2.174 121.454 119.070 0.350 0.000 2.975 53 H HA 0.178 4.734 4.556 -0.000 0.000 0.303 53 H C -1.941 173.385 175.328 -0.003 0.000 1.023 53 H CA -1.753 54.307 56.048 0.020 0.000 1.473 53 H CB 1.433 31.085 29.762 -0.182 0.000 1.498 53 H HN 0.274 nan 8.280 nan 0.000 0.549 54 P HA -0.226 nan 4.420 nan 0.000 0.218 54 P C 1.545 178.910 177.300 0.108 0.000 1.150 54 P CA 1.609 64.663 63.100 -0.077 0.000 0.841 54 P CB -0.000 31.575 31.700 -0.209 0.000 0.784 55 R N -1.156 119.451 120.500 0.179 0.000 2.200 55 R HA -0.133 4.207 4.340 -0.000 0.000 0.234 55 R C 1.279 177.565 176.300 -0.024 0.000 1.127 55 R CA 1.267 57.349 56.100 -0.030 0.000 0.989 55 R CB -0.511 29.599 30.300 -0.316 0.000 0.869 55 R HN 0.137 nan 8.270 nan 0.000 0.459 56 F N 0.655 120.779 119.950 0.290 0.000 2.789 56 F HA 0.164 4.691 4.527 0.000 0.000 0.300 56 F C 0.373 176.265 175.800 0.154 0.000 1.132 56 F CA -0.723 57.373 58.000 0.161 0.000 1.404 56 F CB -0.521 38.522 39.000 0.070 0.000 1.114 56 F HN -0.146 nan 8.300 nan 0.000 0.584 57 D N 0.155 120.858 120.400 0.504 0.000 2.583 57 D HA 0.300 4.940 4.640 -0.000 0.000 0.232 57 D C 1.412 177.830 176.300 0.196 0.000 1.128 57 D CA 1.792 56.031 54.000 0.398 0.000 0.859 57 D CB 0.466 41.430 40.800 0.273 0.000 1.169 57 D HN 0.427 nan 8.370 nan 0.000 0.481 58 G N 2.043 110.923 108.800 0.134 0.000 2.194 58 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.236 58 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.236 58 G C 0.350 175.269 174.900 0.032 0.000 0.987 58 G CA -0.262 44.875 45.100 0.062 0.000 0.635 58 G HN 0.498 nan 8.290 nan 0.000 0.520 59 Q N 0.765 120.574 119.800 0.015 0.000 2.394 59 Q HA 0.509 4.849 4.340 -0.000 0.000 0.248 59 Q C -0.243 175.745 176.000 -0.020 0.000 0.992 59 Q CA 0.655 56.441 55.803 -0.028 0.000 0.888 59 Q CB 1.036 29.708 28.738 -0.109 0.000 1.257 59 Q HN 0.252 nan 8.270 nan 0.000 0.462 60 T N 1.568 116.119 114.554 -0.006 0.000 2.912 60 T HA 0.542 4.892 4.350 -0.000 0.000 0.326 60 T C 0.044 174.696 174.700 -0.080 0.000 1.080 60 T CA -0.574 61.539 62.100 0.022 0.000 1.000 60 T CB 1.060 70.005 68.868 0.127 0.000 1.008 60 T HN 0.638 nan 8.240 nan 0.000 0.473 61 G N 1.462 110.175 108.800 -0.146 0.000 2.795 61 G HA2 0.674 4.634 3.960 -0.000 0.000 0.267 61 G HA3 0.674 4.634 3.960 -0.000 0.000 0.267 61 G C -0.840 173.964 174.900 -0.161 0.000 1.362 61 G CA -0.635 44.369 45.100 -0.160 0.000 1.048 61 G HN 0.501 nan 8.290 nan 0.000 0.547 62 T N 0.411 114.880 114.554 -0.141 0.000 2.840 62 T HA 0.394 4.744 4.350 -0.000 0.000 0.287 62 T C -0.077 174.559 174.700 -0.108 0.000 0.991 62 T CA -0.242 61.786 62.100 -0.120 0.000 0.964 62 T CB 1.538 70.357 68.868 -0.083 0.000 0.954 62 T HN 0.343 nan 8.240 nan 0.000 0.438 63 V N 4.288 124.130 119.914 -0.120 0.000 2.540 63 V HA 0.079 4.199 4.120 -0.000 0.000 0.297 63 V C 0.982 177.074 176.094 -0.004 0.000 1.024 63 V CA 0.521 62.782 62.300 -0.066 0.000 1.105 63 V CB 0.323 32.098 31.823 -0.080 0.000 0.938 63 V HN 0.865 nan 8.190 nan 0.000 0.482 64 E N 3.202 123.416 120.200 0.023 0.000 2.676 64 E HA 0.381 4.731 4.350 -0.000 0.000 0.222 64 E C 0.582 177.212 176.600 0.049 0.000 0.968 64 E CA 0.565 56.979 56.400 0.024 0.000 1.090 64 E CB 1.516 31.216 29.700 -0.001 0.000 1.066 64 E HN 0.918 nan 8.360 nan 0.000 0.496 65 G N 0.656 109.512 108.800 0.093 0.000 2.341 65 G HA2 0.223 4.183 3.960 -0.000 0.000 0.293 65 G HA3 0.223 4.183 3.960 -0.000 0.000 0.293 65 G C -1.467 173.496 174.900 0.106 0.000 1.298 65 G CA -0.926 44.227 45.100 0.088 0.000 0.868 65 G HN -0.071 nan 8.290 nan 0.000 0.540 66 K N -0.568 119.850 120.400 0.028 0.000 2.443 66 K HA 0.674 4.994 4.320 -0.000 0.000 0.251 66 K C -1.057 175.516 176.600 -0.045 0.000 0.972 66 K CA -0.819 55.433 56.287 -0.059 0.000 0.833 66 K CB 2.754 35.159 32.500 -0.158 0.000 1.317 66 K HN 0.529 nan 8.250 nan 0.000 0.441 67 Q N 0.845 120.607 119.800 -0.063 0.000 2.589 67 Q HA 0.337 4.677 4.340 -0.000 0.000 0.245 67 Q C -0.098 175.873 176.000 -0.049 0.000 0.931 67 Q CA 0.089 55.872 55.803 -0.033 0.000 0.730 67 Q CB 1.166 29.901 28.738 -0.005 0.000 1.315 67 Q HN 0.884 nan 8.270 nan 0.000 0.469 68 G N 3.101 111.871 108.800 -0.051 0.000 2.531 68 G HA2 -0.314 3.646 3.960 -0.000 0.000 0.274 68 G HA3 -0.314 3.646 3.960 -0.000 0.000 0.274 68 G C 0.150 174.993 174.900 -0.094 0.000 1.159 68 G CA 0.310 45.379 45.100 -0.050 0.000 0.969 68 G HN 0.668 nan 8.290 nan 0.000 0.554 69 D N 1.692 122.040 120.400 -0.088 0.000 2.354 69 D HA 0.418 5.058 4.640 -0.000 0.000 0.209 69 D C 1.566 177.742 176.300 -0.207 0.000 1.015 69 D CA 0.944 54.862 54.000 -0.137 0.000 0.867 69 D CB 0.089 40.852 40.800 -0.061 0.000 0.933 69 D HN 0.804 nan 8.370 nan 0.000 0.520 70 A N 0.217 122.965 122.820 -0.119 0.000 2.313 70 A HA 0.376 4.696 4.320 -0.000 0.000 0.261 70 A C -0.662 176.822 177.584 -0.166 0.000 1.090 70 A CA -0.087 51.920 52.037 -0.049 0.000 0.807 70 A CB 0.257 19.282 19.000 0.042 0.000 1.055 70 A HN 0.012 nan 8.150 nan 0.000 0.492 71 Y N -0.018 120.327 120.300 0.074 0.000 2.446 71 Y HA 0.403 4.953 4.550 -0.000 0.000 0.338 71 Y C 0.482 176.394 175.900 0.019 0.000 1.055 71 Y CA -0.353 57.776 58.100 0.047 0.000 1.101 71 Y CB 1.880 40.361 38.460 0.036 0.000 1.221 71 Y HN 0.504 nan 8.280 nan 0.000 0.460 72 K N 2.597 123.097 120.400 0.168 0.000 2.263 72 K HA 0.534 4.854 4.320 -0.000 0.000 0.272 72 K C -1.362 175.264 176.600 0.045 0.000 1.033 72 K CA -0.544 55.789 56.287 0.076 0.000 0.884 72 K CB 1.429 33.956 32.500 0.046 0.000 1.107 72 K HN 0.320 nan 8.250 nan 0.000 0.460 73 V N 3.049 122.953 119.914 -0.017 0.000 2.495 73 V HA 0.153 4.273 4.120 -0.000 0.000 0.298 73 V C -0.556 175.466 176.094 -0.121 0.000 1.031 73 V CA -0.989 61.258 62.300 -0.088 0.000 0.871 73 V CB 1.839 33.570 31.823 -0.152 0.000 0.988 73 V HN 0.651 nan 8.190 nan 0.000 0.432 74 D N 4.736 125.067 120.400 -0.115 0.000 2.249 74 D HA 0.634 5.274 4.640 -0.000 0.000 0.246 74 D C -0.074 176.134 176.300 -0.153 0.000 1.114 74 D CA 0.171 54.099 54.000 -0.120 0.000 0.854 74 D CB 1.433 42.182 40.800 -0.084 0.000 1.132 74 D HN 0.609 nan 8.370 nan 0.000 0.461 75 I N -2.116 118.342 120.570 -0.187 0.000 3.264 75 I HA 0.683 4.853 4.170 -0.000 0.000 0.315 75 I C -1.220 174.798 176.117 -0.163 0.000 1.154 75 I CA -1.195 59.986 61.300 -0.198 0.000 0.962 75 I CB 2.154 39.972 38.000 -0.303 0.000 1.265 75 I HN -0.048 nan 8.210 nan 0.000 0.463 76 V N 2.064 121.901 119.914 -0.128 0.000 2.357 76 V HA 0.260 4.380 4.120 -0.000 0.000 0.281 76 V C -1.003 175.053 176.094 -0.063 0.000 1.015 76 V CA -0.145 62.104 62.300 -0.085 0.000 0.827 76 V CB 0.944 32.734 31.823 -0.055 0.000 1.018 76 V HN 0.745 nan 8.190 nan 0.000 0.432 77 D N 4.172 124.540 120.400 -0.054 0.000 2.374 77 D HA 0.497 5.137 4.640 -0.000 0.000 0.240 77 D C 1.105 177.423 176.300 0.030 0.000 1.229 77 D CA 1.732 55.749 54.000 0.028 0.000 0.895 77 D CB 0.807 41.672 40.800 0.107 0.000 1.046 77 D HN 0.776 nan 8.370 nan 0.000 0.498 78 G N 3.741 112.558 108.800 0.027 0.000 2.846 78 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.317 78 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.317 78 G C 0.956 175.859 174.900 0.004 0.000 1.210 78 G CA 0.374 45.485 45.100 0.018 0.000 0.972 78 G HN 0.943 nan 8.290 nan 0.000 0.567 79 G N 0.174 108.976 108.800 0.003 0.000 3.274 79 G HA2 0.496 4.456 3.960 -0.000 0.000 0.250 79 G HA3 0.496 4.456 3.960 -0.000 0.000 0.250 79 G C 0.379 175.274 174.900 -0.009 0.000 1.024 79 G CA 1.169 46.267 45.100 -0.004 0.000 0.840 79 G HN 0.765 nan 8.290 nan 0.000 0.522 80 K N 1.736 122.131 120.400 -0.007 0.000 2.211 80 K HA 0.388 4.708 4.320 -0.000 0.000 0.275 80 K C -0.195 176.386 176.600 -0.032 0.000 1.024 80 K CA -0.412 55.868 56.287 -0.012 0.000 0.887 80 K CB 0.749 33.250 32.500 0.002 0.000 1.084 80 K HN 0.057 nan 8.250 nan 0.000 0.463 81 E N 3.769 123.947 120.200 -0.037 0.000 2.316 81 E HA 0.137 4.487 4.350 -0.000 0.000 0.275 81 E C -0.754 175.804 176.600 -0.070 0.000 1.029 81 E CA -0.020 56.345 56.400 -0.058 0.000 0.871 81 E CB 1.079 30.751 29.700 -0.047 0.000 1.022 81 E HN 0.418 nan 8.360 nan 0.000 0.418 82 K N 1.505 121.835 120.400 -0.117 0.000 2.477 82 K HA 0.416 4.736 4.320 -0.000 0.000 0.255 82 K C -0.947 175.560 176.600 -0.155 0.000 0.952 82 K CA -0.784 55.423 56.287 -0.133 0.000 0.826 82 K CB 2.306 34.688 32.500 -0.197 0.000 1.331 82 K HN 0.275 nan 8.250 nan 0.000 0.437 83 T N 1.961 116.448 114.554 -0.111 0.000 2.797 83 T HA 0.505 4.855 4.350 -0.000 0.000 0.279 83 T C -0.261 174.385 174.700 -0.089 0.000 0.991 83 T CA -0.531 61.514 62.100 -0.092 0.000 0.979 83 T CB 0.466 69.309 68.868 -0.042 0.000 0.943 83 T HN 0.311 nan 8.240 nan 0.000 0.444 84 I N 4.014 124.521 120.570 -0.104 0.000 2.406 84 I HA 0.382 4.552 4.170 -0.000 0.000 0.290 84 I C -0.442 175.692 176.117 0.028 0.000 0.999 84 I CA -1.072 60.197 61.300 -0.053 0.000 1.124 84 I CB 1.655 39.554 38.000 -0.169 0.000 1.289 84 I HN 0.351 nan 8.210 nan 0.000 0.441 85 I N 7.024 127.649 120.570 0.092 0.000 2.352 85 I HA 0.362 4.532 4.170 -0.000 0.000 0.290 85 I C -0.067 176.159 176.117 0.182 0.000 1.036 85 I CA -0.219 61.150 61.300 0.115 0.000 1.336 85 I CB 1.134 39.194 38.000 0.099 0.000 1.407 85 I HN 0.238 nan 8.210 nan 0.000 0.497 86 V N 6.515 126.553 119.914 0.207 0.000 2.891 86 V HA 0.482 4.602 4.120 -0.000 0.000 0.304 86 V C -0.066 176.223 176.094 0.324 0.000 1.171 86 V CA -0.430 62.049 62.300 0.299 0.000 0.943 86 V CB 2.530 34.559 31.823 0.344 0.000 1.037 86 V HN 0.929 nan 8.190 nan 0.000 0.427 87 T N 3.681 118.445 114.554 0.350 0.000 2.904 87 T HA 0.601 4.951 4.350 -0.000 0.000 0.290 87 T C 1.453 176.355 174.700 0.337 0.000 1.018 87 T CA 0.193 62.484 62.100 0.318 0.000 1.075 87 T CB 1.603 70.610 68.868 0.232 0.000 0.986 87 T HN 1.588 nan 8.240 nan 0.000 0.523 88 A N 2.099 125.152 122.820 0.389 0.000 1.958 88 A HA -0.026 4.294 4.320 -0.000 0.000 0.221 88 A C 2.655 180.355 177.584 0.194 0.000 1.178 88 A CA 2.219 54.490 52.037 0.391 0.000 0.642 88 A CB -1.611 17.659 19.000 0.451 0.000 0.816 88 A HN 1.379 nan 8.150 nan 0.000 0.453 89 A N -1.339 121.500 122.820 0.032 0.000 2.042 89 A HA -0.223 4.097 4.320 -0.000 0.000 0.222 89 A C 1.706 179.130 177.584 -0.267 0.000 1.167 89 A CA 1.684 53.612 52.037 -0.182 0.000 0.649 89 A CB -0.775 17.999 19.000 -0.378 0.000 0.809 89 A HN 0.727 nan 8.150 nan 0.000 0.457 90 H N -1.718 117.454 119.070 0.171 0.000 2.505 90 H HA 0.462 5.018 4.556 -0.000 0.000 0.289 90 H C -0.233 175.221 175.328 0.209 0.000 1.052 90 H CA -0.046 56.125 56.048 0.206 0.000 1.156 90 H CB -0.076 29.846 29.762 0.266 0.000 1.507 90 H HN 0.327 nan 8.280 nan 0.000 0.548 91 L N 0.979 122.309 121.223 0.177 0.000 2.323 91 L HA 0.579 4.919 4.340 -0.000 0.000 0.265 91 L C -0.036 176.875 176.870 0.069 0.000 1.012 91 L CA -0.990 53.859 54.840 0.015 0.000 0.820 91 L CB 2.020 43.908 42.059 -0.284 0.000 1.334 91 L HN -0.098 nan 8.230 nan 0.000 0.427 92 R N 1.388 121.886 120.500 -0.004 0.000 2.566 92 R HA 0.401 4.741 4.340 -0.000 0.000 0.271 92 R C -1.099 175.201 176.300 -0.001 0.000 1.071 92 R CA -0.924 55.244 56.100 0.113 0.000 0.915 92 R CB 2.362 32.763 30.300 0.168 0.000 1.228 92 R HN 0.611 nan 8.270 nan 0.000 0.449 93 R N 1.359 121.944 120.500 0.142 0.000 2.679 93 R HA 0.006 4.346 4.340 -0.000 0.000 0.268 93 R C 0.349 176.563 176.300 -0.143 0.000 1.044 93 R CA 0.162 56.284 56.100 0.035 0.000 1.105 93 R CB 0.698 31.080 30.300 0.136 0.000 0.989 93 R HN 0.484 nan 8.270 nan 0.000 0.447 94 Q N 2.520 122.136 119.800 -0.308 0.000 2.288 94 Q HA 0.074 4.414 4.340 -0.000 0.000 0.254 94 Q C -0.783 175.179 176.000 -0.063 0.000 0.932 94 Q CA -0.121 55.461 55.803 -0.368 0.000 0.902 94 Q CB 0.814 29.286 28.738 -0.444 0.000 1.203 94 Q HN 0.552 nan 8.270 nan 0.000 0.415 95 E N 0.000 120.233 120.200 0.056 0.000 2.725 95 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 95 E CA 0.000 56.432 56.400 0.053 0.000 0.976 95 E CB 0.000 29.714 29.700 0.024 0.000 0.812 95 E HN 0.000 nan 8.360 nan 0.000 0.440