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 1vq9_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 63.097 63.100 -0.004 0.000 0.800 1 P CB 0.000 31.698 31.700 -0.004 0.000 0.726 2 S N -0.998 114.700 115.700 -0.005 0.000 2.446 2 S HA 0.231 4.701 4.470 -0.000 0.000 0.225 2 S C 0.783 175.380 174.600 -0.004 0.000 1.016 2 S CA 0.963 59.160 58.200 -0.004 0.000 0.943 2 S CB -0.239 62.958 63.200 -0.005 0.000 0.786 2 S HN 0.802 nan 8.310 nan 0.000 0.508 3 S N 0.408 116.104 115.700 -0.005 0.000 2.632 3 S HA 0.626 5.096 4.470 -0.000 0.000 0.289 3 S C -0.705 173.893 174.600 -0.003 0.000 1.115 3 S CA -0.865 57.332 58.200 -0.005 0.000 0.889 3 S CB 1.462 64.658 63.200 -0.007 0.000 1.116 3 S HN 0.146 nan 8.310 nan 0.000 0.486 4 N N 0.094 118.793 118.700 -0.001 0.000 2.480 4 N HA 0.338 5.078 4.740 -0.000 0.000 0.281 4 N C 0.377 175.893 175.510 0.009 0.000 1.381 4 N CA -0.047 53.006 53.050 0.005 0.000 0.903 4 N CB 0.316 38.808 38.487 0.007 0.000 1.274 4 N HN 0.875 nan 8.380 nan 0.000 0.505 5 G N 0.278 109.077 108.800 -0.002 0.000 2.653 5 G HA2 0.163 4.123 3.960 -0.000 0.000 0.265 5 G HA3 0.163 4.123 3.960 -0.000 0.000 0.265 5 G C -1.346 173.542 174.900 -0.020 0.000 1.237 5 G CA -0.806 44.288 45.100 -0.010 0.000 0.946 5 G HN 0.124 nan 8.290 nan 0.000 0.522 6 P HA 0.022 nan 4.420 nan 0.000 0.217 6 P C 1.472 178.641 177.300 -0.220 0.000 1.151 6 P CA 0.746 63.726 63.100 -0.199 0.000 0.828 6 P CB 0.133 31.667 31.700 -0.277 0.000 0.788 7 L N -0.742 120.395 121.223 -0.144 0.000 2.653 7 L HA 0.119 4.459 4.340 -0.000 0.000 0.232 7 L C 1.043 177.869 176.870 -0.073 0.000 1.169 7 L CA -0.148 54.621 54.840 -0.119 0.000 0.951 7 L CB -0.694 41.305 42.059 -0.101 0.000 1.181 7 L HN 0.042 nan 8.230 nan 0.000 0.460 8 E N 1.738 121.905 120.200 -0.055 0.000 2.351 8 E HA 0.053 4.403 4.350 -0.000 0.000 0.266 8 E C 1.070 177.654 176.600 -0.027 0.000 1.031 8 E CA 0.865 57.246 56.400 -0.031 0.000 0.911 8 E CB 0.905 30.595 29.700 -0.016 0.000 0.986 8 E HN 0.406 nan 8.360 nan 0.000 0.446 9 G N 3.872 112.658 108.800 -0.023 0.000 2.168 9 G HA2 -0.343 3.617 3.960 -0.000 0.000 0.263 9 G HA3 -0.343 3.617 3.960 -0.000 0.000 0.263 9 G C 0.754 175.640 174.900 -0.023 0.000 0.977 9 G CA 0.968 46.057 45.100 -0.019 0.000 0.659 9 G HN 0.693 nan 8.290 nan 0.000 0.533 10 T N -1.990 112.542 114.554 -0.035 0.000 3.272 10 T HA 0.297 4.647 4.350 -0.000 0.000 0.250 10 T C 1.799 176.478 174.700 -0.035 0.000 1.082 10 T CA 0.828 62.903 62.100 -0.042 0.000 0.968 10 T CB 0.222 69.048 68.868 -0.070 0.000 1.015 10 T HN 0.482 nan 8.240 nan 0.000 0.563 11 R N 1.141 121.625 120.500 -0.026 0.000 2.115 11 R HA -0.114 4.226 4.340 -0.000 0.000 0.239 11 R C 2.450 178.740 176.300 -0.017 0.000 1.133 11 R CA 2.235 58.323 56.100 -0.021 0.000 0.935 11 R CB -1.119 29.172 30.300 -0.016 0.000 0.853 11 R HN 0.547 nan 8.270 nan 0.000 0.433 12 G N 1.386 110.178 108.800 -0.012 0.000 2.424 12 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.214 12 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.214 12 G C 1.321 176.217 174.900 -0.007 0.000 1.202 12 G CA 0.969 46.065 45.100 -0.007 0.000 0.793 12 G HN 0.520 nan 8.290 nan 0.000 0.534 13 K N 0.162 120.558 120.400 -0.007 0.000 2.360 13 K HA 0.099 4.419 4.320 -0.000 0.000 0.201 13 K C 1.630 178.221 176.600 -0.015 0.000 1.046 13 K CA 1.025 57.311 56.287 -0.003 0.000 0.940 13 K CB -0.235 32.267 32.500 0.004 0.000 0.748 13 K HN 0.368 nan 8.250 nan 0.000 0.465 14 L N 0.536 121.742 121.223 -0.028 0.000 2.857 14 L HA 0.253 4.593 4.340 -0.000 0.000 0.249 14 L C 0.174 177.029 176.870 -0.025 0.000 1.172 14 L CA -0.466 54.350 54.840 -0.040 0.000 0.980 14 L CB 0.413 42.431 42.059 -0.067 0.000 1.299 14 L HN 0.121 nan 8.230 nan 0.000 0.535 15 K N 0.974 121.365 120.400 -0.014 0.000 2.159 15 K HA 0.274 4.594 4.320 -0.000 0.000 0.266 15 K C -0.339 176.260 176.600 -0.001 0.000 0.975 15 K CA -0.492 55.790 56.287 -0.008 0.000 0.865 15 K CB 1.433 33.928 32.500 -0.008 0.000 1.087 15 K HN 0.000 nan 8.250 nan 0.000 0.446 16 N N 2.106 120.807 118.700 0.002 0.000 2.513 16 N HA 0.063 4.803 4.740 -0.000 0.000 0.274 16 N C -0.988 174.526 175.510 0.007 0.000 1.189 16 N CA -0.438 52.617 53.050 0.008 0.000 0.975 16 N CB 0.746 39.239 38.487 0.009 0.000 1.157 16 N HN 0.261 nan 8.380 nan 0.000 0.465 17 K N 2.575 122.980 120.400 0.009 0.000 2.322 17 K HA 0.146 4.466 4.320 -0.000 0.000 0.283 17 K C -1.758 174.846 176.600 0.007 0.000 1.042 17 K CA -1.621 54.670 56.287 0.008 0.000 0.958 17 K CB 0.968 33.474 32.500 0.009 0.000 0.984 17 K HN 0.291 nan 8.250 nan 0.000 0.473 18 P HA -0.311 nan 4.420 nan 0.000 0.225 18 P C 0.286 177.590 177.300 0.005 0.000 1.154 18 P CA 1.870 64.973 63.100 0.004 0.000 0.933 18 P CB 0.170 31.872 31.700 0.003 0.000 0.790 19 R N -1.387 119.117 120.500 0.006 0.000 2.276 19 R HA -0.012 4.328 4.340 -0.000 0.000 0.203 19 R C 1.227 177.532 176.300 0.008 0.000 1.017 19 R CA 0.738 56.842 56.100 0.006 0.000 1.010 19 R CB -0.338 29.965 30.300 0.006 0.000 0.900 19 R HN 0.304 nan 8.270 nan 0.000 0.469 20 D N 0.480 120.885 120.400 0.010 0.000 2.339 20 D HA -0.034 4.606 4.640 -0.000 0.000 0.217 20 D C 0.375 176.682 176.300 0.012 0.000 1.050 20 D CA 0.058 54.066 54.000 0.012 0.000 0.856 20 D CB 0.286 41.095 40.800 0.016 0.000 0.922 20 D HN 0.058 nan 8.370 nan 0.000 0.518 21 R N 1.051 121.556 120.500 0.009 0.000 2.679 21 R HA 0.285 4.624 4.340 -0.000 0.000 0.268 21 R C 0.428 176.733 176.300 0.008 0.000 1.044 21 R CA 0.843 56.948 56.100 0.008 0.000 1.105 21 R CB 0.382 30.685 30.300 0.005 0.000 0.989 21 R HN 0.177 nan 8.270 nan 0.000 0.447 22 G N 1.540 110.344 108.800 0.007 0.000 2.699 22 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.686 22 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.686 22 G C -0.716 174.189 174.900 0.008 0.000 1.301 22 G CA -0.421 44.683 45.100 0.007 0.000 0.816 22 G HN 0.664 nan 8.290 nan 0.000 0.595 23 T N 1.755 116.313 114.554 0.007 0.000 2.867 23 T HA 0.365 4.715 4.350 -0.000 0.000 0.290 23 T C 1.126 175.830 174.700 0.007 0.000 1.025 23 T CA 1.034 63.138 62.100 0.007 0.000 1.146 23 T CB 0.339 69.210 68.868 0.005 0.000 1.024 23 T HN 0.952 nan 8.240 nan 0.000 0.519 24 S N 3.960 119.664 115.700 0.006 0.000 2.632 24 S HA 0.394 4.864 4.470 -0.000 0.000 0.271 24 S C -2.010 172.591 174.600 0.003 0.000 1.260 24 S CA -1.196 57.007 58.200 0.005 0.000 1.010 24 S CB 0.481 63.683 63.200 0.003 0.000 0.965 24 S HN 0.510 nan 8.310 nan 0.000 0.534 25 P HA 0.196 nan 4.420 nan 0.000 0.268 25 P C -2.000 175.301 177.300 0.002 0.000 1.204 25 P CA -0.969 62.134 63.100 0.004 0.000 0.768 25 P CB 0.008 31.712 31.700 0.006 0.000 0.842 26 P HA -0.154 nan 4.420 nan 0.000 0.221 26 P C 1.531 178.832 177.300 0.001 0.000 1.150 26 P CA 0.771 63.872 63.100 0.001 0.000 0.800 26 P CB 0.159 31.860 31.700 0.001 0.000 0.787 27 Q N 1.372 121.172 119.800 -0.000 0.000 2.012 27 Q HA -0.240 4.100 4.340 -0.000 0.000 0.211 27 Q C 2.195 178.194 176.000 -0.002 0.000 1.009 27 Q CA 2.275 58.075 55.803 -0.005 0.000 0.866 27 Q CB -0.592 28.142 28.738 -0.005 0.000 0.945 27 Q HN 0.261 nan 8.270 nan 0.000 0.414 28 R N -0.762 119.745 120.500 0.011 0.000 2.316 28 R HA 0.137 4.477 4.340 -0.000 0.000 0.202 28 R C 1.549 177.878 176.300 0.048 0.000 1.029 28 R CA 0.899 57.019 56.100 0.033 0.000 1.018 28 R CB -0.139 30.192 30.300 0.051 0.000 0.888 28 R HN 0.226 nan 8.270 nan 0.000 0.471 29 A N 0.870 123.705 122.820 0.024 0.000 2.147 29 A HA 0.157 4.477 4.320 -0.000 0.000 0.211 29 A C 1.763 179.379 177.584 0.053 0.000 1.160 29 A CA 0.206 52.258 52.037 0.025 0.000 0.781 29 A CB 0.460 19.458 19.000 -0.003 0.000 0.842 29 A HN 0.169 nan 8.150 nan 0.000 0.475 30 V N -0.069 119.866 119.914 0.035 0.000 3.643 30 V HA 0.059 4.179 4.120 -0.000 0.000 0.280 30 V C 0.751 176.856 176.094 0.017 0.000 1.351 30 V CA 0.187 62.505 62.300 0.030 0.000 1.073 30 V CB -0.367 31.460 31.823 0.007 0.000 0.863 30 V HN 0.508 nan 8.190 nan 0.000 0.436 31 E N 2.011 122.203 120.200 -0.014 0.000 2.492 31 E HA -0.068 4.282 4.350 -0.000 0.000 0.266 31 E C -0.035 176.470 176.600 -0.157 0.000 1.047 31 E CA 0.744 57.046 56.400 -0.163 0.000 0.968 31 E CB 0.289 29.821 29.700 -0.280 0.000 0.960 31 E HN 0.334 nan 8.360 nan 0.000 0.452 32 E N 2.588 122.599 120.200 -0.315 0.000 2.199 32 E HA 0.300 4.650 4.350 -0.000 0.000 0.265 32 E C -0.936 175.441 176.600 -0.371 0.000 0.882 32 E CA -0.507 55.835 56.400 -0.097 0.000 0.759 32 E CB 0.859 30.555 29.700 -0.008 0.000 1.148 32 E HN 0.328 nan 8.360 nan 0.000 0.412 33 F N 0.952 120.932 119.950 0.050 0.000 2.538 33 F HA 0.332 4.859 4.527 -0.000 0.000 0.325 33 F C 0.780 176.594 175.800 0.024 0.000 1.066 33 F CA -0.846 57.070 58.000 -0.139 0.000 0.946 33 F CB 1.392 40.086 39.000 -0.509 0.000 1.199 33 F HN 0.123 nan 8.300 nan 0.000 0.473 34 D N 0.482 120.988 120.400 0.176 0.000 2.277 34 D HA 0.191 4.831 4.640 -0.000 0.000 0.250 34 D C -0.891 175.476 176.300 0.112 0.000 1.032 34 D CA -0.435 53.646 54.000 0.134 0.000 0.947 34 D CB 1.031 41.875 40.800 0.074 0.000 1.159 34 D HN 0.381 nan 8.370 nan 0.000 0.460 35 D N -0.515 119.945 120.400 0.100 0.000 2.472 35 D HA 0.340 4.980 4.640 -0.000 0.000 0.237 35 D C 1.556 177.875 176.300 0.032 0.000 1.141 35 D CA 0.978 55.018 54.000 0.067 0.000 0.875 35 D CB 0.523 41.356 40.800 0.055 0.000 1.192 35 D HN 0.624 nan 8.370 nan 0.000 0.450 36 G N 1.412 110.217 108.800 0.007 0.000 2.284 36 G HA2 -0.304 3.656 3.960 -0.000 0.000 0.247 36 G HA3 -0.304 3.656 3.960 -0.000 0.000 0.247 36 G C 0.291 175.176 174.900 -0.025 0.000 1.012 36 G CA -0.009 45.085 45.100 -0.010 0.000 0.618 36 G HN 0.555 nan 8.290 nan 0.000 0.521 37 E N 1.304 121.494 120.200 -0.018 0.000 2.392 37 E HA 0.299 4.649 4.350 -0.000 0.000 0.264 37 E C 0.127 176.663 176.600 -0.106 0.000 1.024 37 E CA -0.105 56.275 56.400 -0.033 0.000 0.903 37 E CB 0.482 30.200 29.700 0.031 0.000 0.963 37 E HN 0.062 nan 8.360 nan 0.000 0.432 38 K N 2.104 122.431 120.400 -0.122 0.000 2.234 38 K HA 0.258 4.578 4.320 -0.000 0.000 0.282 38 K C -0.388 176.034 176.600 -0.297 0.000 1.039 38 K CA -0.348 55.823 56.287 -0.193 0.000 0.928 38 K CB 1.115 33.512 32.500 -0.172 0.000 1.039 38 K HN 0.362 nan 8.250 nan 0.000 0.470 39 V N -0.131 119.558 119.914 -0.376 0.000 2.760 39 V HA 0.430 4.550 4.120 -0.000 0.000 0.309 39 V C -0.621 175.242 176.094 -0.386 0.000 1.077 39 V CA -1.115 60.904 62.300 -0.469 0.000 0.910 39 V CB 1.402 32.834 31.823 -0.652 0.000 1.008 39 V HN 0.762 nan 8.190 nan 0.000 0.424 40 H N 3.568 122.550 119.070 -0.146 0.000 2.525 40 H HA 0.683 5.239 4.556 -0.000 0.000 0.339 40 H C -0.806 174.467 175.328 -0.092 0.000 1.109 40 H CA -0.388 55.604 56.048 -0.093 0.000 1.352 40 H CB 1.588 31.330 29.762 -0.032 0.000 1.461 40 H HN 0.540 nan 8.280 nan 0.000 0.533 41 L N 3.301 124.543 121.223 0.030 0.000 2.282 41 L HA 0.366 4.706 4.340 -0.000 0.000 0.288 41 L C -0.310 176.717 176.870 0.261 0.000 1.033 41 L CA -0.286 54.549 54.840 -0.009 0.000 0.807 41 L CB 0.993 42.746 42.059 -0.509 0.000 1.209 41 L HN 0.539 nan 8.230 nan 0.000 0.423 42 K N 3.909 124.579 120.400 0.450 0.000 2.651 42 K HA 0.468 4.788 4.320 -0.000 0.000 0.259 42 K C -1.086 175.722 176.600 0.346 0.000 1.017 42 K CA -0.256 56.260 56.287 0.382 0.000 0.897 42 K CB 0.739 33.363 32.500 0.207 0.000 1.262 42 K HN 0.432 nan 8.250 nan 0.000 0.460 43 I N 2.270 122.928 120.570 0.146 0.000 2.813 43 I HA 0.015 4.185 4.170 -0.000 0.000 0.287 43 I C 0.293 176.519 176.117 0.181 0.000 1.196 43 I CA 0.313 61.580 61.300 -0.055 0.000 1.421 43 I CB 0.492 38.228 38.000 -0.440 0.000 1.365 43 I HN 0.633 nan 8.210 nan 0.000 0.591 44 D N 7.786 128.431 120.400 0.409 0.000 2.412 44 D HA 0.236 4.876 4.640 -0.000 0.000 0.224 44 D C -1.763 174.617 176.300 0.135 0.000 1.093 44 D CA -2.287 51.836 54.000 0.205 0.000 0.850 44 D CB 1.732 42.605 40.800 0.122 0.000 1.046 44 D HN 0.119 nan 8.370 nan 0.000 0.507 45 P HA -0.173 nan 4.420 nan 0.000 0.218 45 P C 1.134 178.454 177.300 0.035 0.000 1.154 45 P CA 1.272 64.387 63.100 0.026 0.000 0.872 45 P CB 0.316 32.025 31.700 0.014 0.000 0.790 46 S N -1.570 114.155 115.700 0.041 0.000 2.474 46 S HA -0.016 4.454 4.470 -0.000 0.000 0.235 46 S C 0.871 175.496 174.600 0.043 0.000 0.997 46 S CA 0.528 58.748 58.200 0.032 0.000 0.949 46 S CB -0.410 62.804 63.200 0.023 0.000 0.766 46 S HN -0.050 nan 8.310 nan 0.000 0.517 47 V N 3.320 123.284 119.914 0.084 0.000 2.350 47 V HA 0.211 4.331 4.120 -0.000 0.000 0.276 47 V C -1.724 174.460 176.094 0.149 0.000 1.028 47 V CA -1.653 60.710 62.300 0.105 0.000 0.860 47 V CB 1.289 33.145 31.823 0.055 0.000 0.990 47 V HN 0.110 nan 8.190 nan 0.000 0.453 48 P HA -0.023 nan 4.420 nan 0.000 0.213 48 P C 0.291 177.624 177.300 0.055 0.000 1.170 48 P CA 0.931 64.058 63.100 0.045 0.000 0.889 48 P CB 0.231 31.946 31.700 0.026 0.000 0.782 49 N N -1.006 117.748 118.700 0.091 0.000 2.463 49 N HA 0.328 5.068 4.740 -0.000 0.000 0.270 49 N C 1.210 176.838 175.510 0.197 0.000 1.205 49 N CA 0.608 53.716 53.050 0.096 0.000 0.974 49 N CB 0.289 38.817 38.487 0.069 0.000 1.197 49 N HN 0.207 nan 8.380 nan 0.000 0.504 50 G N 0.155 109.043 108.800 0.146 0.000 2.143 50 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.249 50 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.249 50 G C 0.079 175.100 174.900 0.201 0.000 0.981 50 G CA -0.030 45.201 45.100 0.219 0.000 0.665 50 G HN 0.550 nan 8.290 nan 0.000 0.528 51 R N -0.572 119.870 120.500 -0.096 0.000 2.577 51 R HA 0.638 4.978 4.340 -0.000 0.000 0.269 51 R C 0.663 176.854 176.300 -0.181 0.000 1.084 51 R CA 0.089 55.904 56.100 -0.475 0.000 1.163 51 R CB 0.338 30.281 30.300 -0.595 0.000 1.100 51 R HN 0.402 nan 8.270 nan 0.000 0.547 52 F N -2.274 117.650 119.950 -0.042 0.000 2.585 52 F HA 0.342 4.869 4.527 -0.000 0.000 0.350 52 F C 0.420 176.293 175.800 0.123 0.000 1.074 52 F CA -1.439 56.624 58.000 0.105 0.000 1.032 52 F CB 0.197 39.302 39.000 0.175 0.000 1.330 52 F HN 0.295 nan 8.300 nan 0.000 0.495 53 H N 2.349 121.654 119.070 0.392 0.000 2.975 53 H HA 0.152 4.708 4.556 -0.000 0.000 0.303 53 H C -1.907 173.455 175.328 0.057 0.000 1.023 53 H CA -1.671 54.437 56.048 0.100 0.000 1.473 53 H CB 1.337 31.084 29.762 -0.023 0.000 1.498 53 H HN 0.292 nan 8.280 nan 0.000 0.549 54 P HA -0.260 nan 4.420 nan 0.000 0.220 54 P C 1.593 178.968 177.300 0.126 0.000 1.155 54 P CA 1.888 64.967 63.100 -0.036 0.000 0.880 54 P CB 0.001 31.603 31.700 -0.164 0.000 0.790 55 R N -1.024 119.580 120.500 0.174 0.000 2.185 55 R HA -0.171 4.169 4.340 -0.000 0.000 0.247 55 R C 1.169 177.385 176.300 -0.140 0.000 1.159 55 R CA 1.406 57.449 56.100 -0.094 0.000 0.988 55 R CB -0.609 29.442 30.300 -0.414 0.000 0.871 55 R HN 0.158 nan 8.270 nan 0.000 0.458 56 F N 0.595 120.712 119.950 0.278 0.000 2.765 56 F HA 0.189 4.716 4.527 0.000 0.000 0.302 56 F C 0.225 176.123 175.800 0.163 0.000 1.111 56 F CA -0.767 57.323 58.000 0.150 0.000 1.359 56 F CB -0.337 38.684 39.000 0.034 0.000 1.097 56 F HN -0.163 nan 8.300 nan 0.000 0.577 57 D N 0.125 120.802 120.400 0.462 0.000 2.493 57 D HA 0.345 4.984 4.640 -0.000 0.000 0.240 57 D C 1.371 177.790 176.300 0.199 0.000 1.142 57 D CA 1.642 55.877 54.000 0.391 0.000 0.872 57 D CB 0.719 41.673 40.800 0.256 0.000 1.173 57 D HN 0.404 nan 8.370 nan 0.000 0.467 58 G N 2.255 111.146 108.800 0.152 0.000 2.213 58 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.236 58 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.236 58 G C 0.494 175.430 174.900 0.061 0.000 0.991 58 G CA -0.242 44.908 45.100 0.083 0.000 0.629 58 G HN 0.503 nan 8.290 nan 0.000 0.517 59 Q N 0.550 120.375 119.800 0.042 0.000 2.492 59 Q HA 0.485 4.825 4.340 -0.000 0.000 0.238 59 Q C -0.177 175.823 176.000 -0.001 0.000 1.045 59 Q CA 0.969 56.771 55.803 -0.003 0.000 0.934 59 Q CB 0.700 29.391 28.738 -0.079 0.000 1.276 59 Q HN 0.282 nan 8.270 nan 0.000 0.521 60 T N 1.154 115.699 114.554 -0.015 0.000 3.133 60 T HA 0.416 4.766 4.350 -0.000 0.000 0.368 60 T C 0.148 174.780 174.700 -0.113 0.000 1.190 60 T CA -0.481 61.602 62.100 -0.029 0.000 1.282 60 T CB 0.799 69.708 68.868 0.069 0.000 1.042 60 T HN 0.634 nan 8.240 nan 0.000 0.536 61 G N 1.240 109.937 108.800 -0.171 0.000 2.531 61 G HA2 0.605 4.565 3.960 -0.000 0.000 0.253 61 G HA3 0.605 4.565 3.960 -0.000 0.000 0.253 61 G C -0.631 174.166 174.900 -0.171 0.000 1.439 61 G CA -0.459 44.537 45.100 -0.173 0.000 1.056 61 G HN 0.476 nan 8.290 nan 0.000 0.555 62 T N 0.066 114.530 114.554 -0.149 0.000 2.937 62 T HA 0.365 4.715 4.350 -0.000 0.000 0.297 62 T C -0.208 174.427 174.700 -0.108 0.000 0.991 62 T CA -0.301 61.724 62.100 -0.125 0.000 0.990 62 T CB 1.628 70.445 68.868 -0.086 0.000 0.991 62 T HN 0.345 nan 8.240 nan 0.000 0.440 63 V N 4.321 124.166 119.914 -0.116 0.000 2.493 63 V HA 0.078 4.198 4.120 -0.000 0.000 0.292 63 V C 0.777 176.873 176.094 0.003 0.000 1.016 63 V CA 0.510 62.778 62.300 -0.055 0.000 1.097 63 V CB 0.122 31.914 31.823 -0.052 0.000 0.947 63 V HN 0.823 nan 8.190 nan 0.000 0.479 64 E N 4.068 124.283 120.200 0.024 0.000 3.385 64 E HA 0.454 4.804 4.350 -0.000 0.000 0.206 64 E C 0.566 177.192 176.600 0.045 0.000 0.997 64 E CA 0.455 56.868 56.400 0.022 0.000 1.278 64 E CB 1.100 30.797 29.700 -0.005 0.000 1.165 64 E HN 0.994 nan 8.360 nan 0.000 0.452 65 G N 1.898 110.751 108.800 0.088 0.000 2.434 65 G HA2 -0.115 3.845 3.960 -0.000 0.000 0.671 65 G HA3 -0.115 3.845 3.960 -0.000 0.000 0.671 65 G C -0.916 174.039 174.900 0.093 0.000 1.280 65 G CA -0.567 44.580 45.100 0.079 0.000 0.975 65 G HN 0.196 nan 8.290 nan 0.000 0.510 66 K N -1.401 119.010 120.400 0.018 0.000 2.509 66 K HA 0.798 5.118 4.320 -0.000 0.000 0.266 66 K C -0.800 175.766 176.600 -0.055 0.000 0.987 66 K CA -1.049 55.205 56.287 -0.055 0.000 0.868 66 K CB 2.236 34.581 32.500 -0.259 0.000 1.421 66 K HN 0.686 nan 8.250 nan 0.000 0.444 67 Q N 0.789 120.551 119.800 -0.062 0.000 2.363 67 Q HA 0.399 4.739 4.340 -0.000 0.000 0.265 67 Q C 0.087 176.056 176.000 -0.051 0.000 1.032 67 Q CA 0.400 56.181 55.803 -0.037 0.000 0.746 67 Q CB 1.253 29.987 28.738 -0.007 0.000 1.237 67 Q HN 0.970 nan 8.270 nan 0.000 0.475 68 G N 3.495 112.264 108.800 -0.052 0.000 2.556 68 G HA2 -0.332 3.628 3.960 -0.000 0.000 0.283 68 G HA3 -0.332 3.628 3.960 -0.000 0.000 0.283 68 G C 0.217 175.061 174.900 -0.093 0.000 1.177 68 G CA 0.348 45.418 45.100 -0.051 0.000 0.978 68 G HN 0.699 nan 8.290 nan 0.000 0.554 69 D N 1.551 121.901 120.400 -0.084 0.000 2.327 69 D HA 0.394 5.034 4.640 -0.000 0.000 0.205 69 D C 1.726 177.914 176.300 -0.186 0.000 0.989 69 D CA 0.965 54.890 54.000 -0.125 0.000 0.873 69 D CB -0.132 40.637 40.800 -0.052 0.000 0.955 69 D HN 0.827 nan 8.370 nan 0.000 0.515 70 A N 0.253 123.018 122.820 -0.092 0.000 2.386 70 A HA 0.259 4.579 4.320 -0.000 0.000 0.246 70 A C -0.576 176.933 177.584 -0.126 0.000 1.089 70 A CA 0.124 52.151 52.037 -0.017 0.000 0.790 70 A CB 0.096 19.128 19.000 0.053 0.000 1.042 70 A HN 0.039 nan 8.150 nan 0.000 0.497 71 Y N -0.117 120.226 120.300 0.071 0.000 2.446 71 Y HA 0.405 4.954 4.550 -0.000 0.000 0.338 71 Y C 0.512 176.422 175.900 0.016 0.000 1.055 71 Y CA -0.305 57.823 58.100 0.045 0.000 1.101 71 Y CB 1.901 40.382 38.460 0.036 0.000 1.221 71 Y HN 0.506 nan 8.280 nan 0.000 0.460 72 K N 2.632 123.136 120.400 0.172 0.000 2.263 72 K HA 0.531 4.851 4.320 -0.000 0.000 0.272 72 K C -1.411 175.215 176.600 0.043 0.000 1.033 72 K CA -0.540 55.792 56.287 0.074 0.000 0.884 72 K CB 1.484 34.009 32.500 0.042 0.000 1.107 72 K HN 0.311 nan 8.250 nan 0.000 0.460 73 V N 3.018 122.917 119.914 -0.024 0.000 2.495 73 V HA 0.174 4.294 4.120 -0.000 0.000 0.298 73 V C -0.582 175.436 176.094 -0.128 0.000 1.031 73 V CA -0.978 61.264 62.300 -0.095 0.000 0.871 73 V CB 1.894 33.619 31.823 -0.164 0.000 0.988 73 V HN 0.648 nan 8.190 nan 0.000 0.432 74 D N 4.699 125.027 120.400 -0.120 0.000 2.198 74 D HA 0.655 5.295 4.640 -0.000 0.000 0.245 74 D C -0.093 176.115 176.300 -0.154 0.000 1.079 74 D CA 0.106 54.031 54.000 -0.125 0.000 0.854 74 D CB 1.615 42.363 40.800 -0.087 0.000 1.148 74 D HN 0.589 nan 8.370 nan 0.000 0.456 75 I N -2.326 118.133 120.570 -0.184 0.000 3.264 75 I HA 0.692 4.862 4.170 -0.000 0.000 0.315 75 I C -1.105 174.922 176.117 -0.148 0.000 1.154 75 I CA -1.242 59.947 61.300 -0.185 0.000 0.962 75 I CB 2.154 39.992 38.000 -0.271 0.000 1.265 75 I HN -0.048 nan 8.210 nan 0.000 0.463 76 V N 2.075 121.923 119.914 -0.109 0.000 2.340 76 V HA 0.258 4.378 4.120 -0.000 0.000 0.277 76 V C -0.811 175.258 176.094 -0.040 0.000 1.017 76 V CA -0.258 62.000 62.300 -0.070 0.000 0.820 76 V CB 0.825 32.620 31.823 -0.047 0.000 1.028 76 V HN 0.731 nan 8.190 nan 0.000 0.436 77 D N 3.846 124.228 120.400 -0.029 0.000 2.344 77 D HA 0.411 5.051 4.640 -0.000 0.000 0.253 77 D C 1.181 177.504 176.300 0.038 0.000 1.255 77 D CA 1.857 55.888 54.000 0.051 0.000 0.894 77 D CB 1.144 42.025 40.800 0.135 0.000 1.067 77 D HN 0.758 nan 8.370 nan 0.000 0.492 78 G N 4.130 112.950 108.800 0.034 0.000 2.815 78 G HA2 -0.324 3.636 3.960 -0.000 0.000 0.326 78 G HA3 -0.324 3.636 3.960 -0.000 0.000 0.326 78 G C 0.914 175.819 174.900 0.008 0.000 1.191 78 G CA 0.530 45.642 45.100 0.021 0.000 0.965 78 G HN 0.856 nan 8.290 nan 0.000 0.564 79 G N 0.271 109.075 108.800 0.006 0.000 3.228 79 G HA2 0.493 4.453 3.960 -0.000 0.000 0.245 79 G HA3 0.493 4.453 3.960 -0.000 0.000 0.245 79 G C 0.417 175.313 174.900 -0.006 0.000 1.051 79 G CA 1.162 46.261 45.100 -0.001 0.000 0.809 79 G HN 0.744 nan 8.290 nan 0.000 0.531 80 K N 1.514 121.912 120.400 -0.004 0.000 2.185 80 K HA 0.394 4.714 4.320 -0.000 0.000 0.269 80 K C -0.368 176.215 176.600 -0.029 0.000 0.987 80 K CA -0.474 55.806 56.287 -0.010 0.000 0.865 80 K CB 1.020 33.520 32.500 0.001 0.000 1.090 80 K HN 0.066 nan 8.250 nan 0.000 0.450 81 E N 3.562 123.740 120.200 -0.037 0.000 2.289 81 E HA 0.162 4.512 4.350 -0.000 0.000 0.278 81 E C -0.866 175.690 176.600 -0.073 0.000 1.032 81 E CA -0.173 56.192 56.400 -0.058 0.000 0.854 81 E CB 1.289 30.960 29.700 -0.048 0.000 1.046 81 E HN 0.374 nan 8.360 nan 0.000 0.409 82 K N 1.502 121.829 120.400 -0.121 0.000 2.469 82 K HA 0.385 4.705 4.320 -0.000 0.000 0.254 82 K C -0.994 175.502 176.600 -0.173 0.000 0.939 82 K CA -0.744 55.455 56.287 -0.147 0.000 0.812 82 K CB 2.326 34.692 32.500 -0.224 0.000 1.301 82 K HN 0.305 nan 8.250 nan 0.000 0.433 83 T N 2.222 116.699 114.554 -0.128 0.000 2.795 83 T HA 0.486 4.836 4.350 -0.000 0.000 0.282 83 T C -0.102 174.527 174.700 -0.117 0.000 0.980 83 T CA -0.499 61.536 62.100 -0.109 0.000 1.012 83 T CB 0.484 69.319 68.868 -0.055 0.000 0.936 83 T HN 0.319 nan 8.240 nan 0.000 0.457 84 I N 3.939 124.431 120.570 -0.130 0.000 2.389 84 I HA 0.342 4.512 4.170 -0.000 0.000 0.288 84 I C -0.432 175.687 176.117 0.003 0.000 0.999 84 I CA -0.990 60.253 61.300 -0.094 0.000 1.129 84 I CB 1.539 39.400 38.000 -0.232 0.000 1.288 84 I HN 0.370 nan 8.210 nan 0.000 0.444 85 I N 7.489 128.102 120.570 0.071 0.000 2.322 85 I HA 0.287 4.457 4.170 -0.000 0.000 0.292 85 I C -0.068 176.155 176.117 0.177 0.000 1.060 85 I CA -0.059 61.305 61.300 0.106 0.000 1.309 85 I CB 0.909 38.965 38.000 0.092 0.000 1.415 85 I HN 0.221 nan 8.210 nan 0.000 0.492 86 V N 6.840 126.877 119.914 0.205 0.000 2.932 86 V HA 0.562 4.682 4.120 -0.000 0.000 0.307 86 V C -0.002 176.283 176.094 0.317 0.000 1.147 86 V CA -0.398 62.083 62.300 0.302 0.000 0.951 86 V CB 2.595 34.632 31.823 0.357 0.000 1.031 86 V HN 0.880 nan 8.190 nan 0.000 0.426 87 T N 3.578 118.337 114.554 0.342 0.000 2.913 87 T HA 0.620 4.970 4.350 -0.000 0.000 0.287 87 T C 1.420 176.300 174.700 0.300 0.000 1.008 87 T CA 0.168 62.449 62.100 0.302 0.000 1.067 87 T CB 1.593 70.587 68.868 0.210 0.000 0.996 87 T HN 1.518 nan 8.240 nan 0.000 0.513 88 A N 2.259 125.294 122.820 0.359 0.000 1.940 88 A HA -0.064 4.256 4.320 -0.000 0.000 0.221 88 A C 2.682 180.369 177.584 0.171 0.000 1.190 88 A CA 2.468 54.721 52.037 0.361 0.000 0.647 88 A CB -1.674 17.578 19.000 0.421 0.000 0.821 88 A HN 1.451 nan 8.150 nan 0.000 0.457 89 A N -1.381 121.442 122.820 0.006 0.000 2.009 89 A HA -0.253 4.067 4.320 -0.000 0.000 0.222 89 A C 1.710 179.131 177.584 -0.271 0.000 1.175 89 A CA 1.861 53.778 52.037 -0.200 0.000 0.651 89 A CB -0.843 17.913 19.000 -0.407 0.000 0.815 89 A HN 0.737 nan 8.150 nan 0.000 0.459 90 H N -1.836 117.331 119.070 0.162 0.000 2.505 90 H HA 0.490 5.046 4.556 -0.000 0.000 0.289 90 H C -0.252 175.201 175.328 0.207 0.000 1.052 90 H CA -0.038 56.126 56.048 0.192 0.000 1.156 90 H CB -0.136 29.764 29.762 0.230 0.000 1.507 90 H HN 0.339 nan 8.280 nan 0.000 0.548 91 L N 0.958 122.285 121.223 0.173 0.000 2.333 91 L HA 0.579 4.919 4.340 -0.000 0.000 0.263 91 L C -0.118 176.791 176.870 0.065 0.000 1.014 91 L CA -1.013 53.830 54.840 0.006 0.000 0.820 91 L CB 2.113 43.980 42.059 -0.320 0.000 1.352 91 L HN -0.109 nan 8.230 nan 0.000 0.421 92 R N 1.436 121.938 120.500 0.003 0.000 2.548 92 R HA 0.420 4.760 4.340 -0.000 0.000 0.280 92 R C -1.037 175.301 176.300 0.064 0.000 1.061 92 R CA -0.931 55.256 56.100 0.145 0.000 0.915 92 R CB 2.316 32.731 30.300 0.192 0.000 1.210 92 R HN 0.607 nan 8.270 nan 0.000 0.442 93 R N 1.289 121.917 120.500 0.214 0.000 2.679 93 R HA -0.004 4.336 4.340 -0.000 0.000 0.268 93 R C 0.328 176.613 176.300 -0.025 0.000 1.044 93 R CA 0.301 56.467 56.100 0.109 0.000 1.105 93 R CB 0.703 31.113 30.300 0.183 0.000 0.989 93 R HN 0.490 nan 8.270 nan 0.000 0.447 94 Q N 2.268 121.958 119.800 -0.183 0.000 2.230 94 Q HA 0.122 4.462 4.340 -0.000 0.000 0.248 94 Q C -0.776 175.229 176.000 0.009 0.000 0.915 94 Q CA -0.305 55.383 55.803 -0.192 0.000 0.900 94 Q CB 1.049 29.537 28.738 -0.418 0.000 1.229 94 Q HN 0.584 nan 8.270 nan 0.000 0.439 95 E N 0.000 120.263 120.200 0.104 0.000 2.725 95 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 95 E CA 0.000 56.443 56.400 0.071 0.000 0.976 95 E CB 0.000 29.721 29.700 0.035 0.000 0.812 95 E HN 0.000 nan 8.360 nan 0.000 0.440