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 1vqp_1_Z DATA FIRST_RESID 10 DATA SEQUENCE RSGRFGARYG RVSRRRVAEI ESEMNEDHAC PNCGEDRVDR QGTGIWQCSY DATA SEQUENCE CDYKFTGGSY KPETPGGKTV RRS 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 10 R HA 0.000 nan 4.340 nan 0.000 0.000 10 R C 0.000 176.194 176.300 -0.177 0.000 0.000 10 R CA 0.000 56.045 56.100 -0.091 0.000 0.000 10 R CB 0.000 30.275 30.300 -0.041 0.000 0.000 11 S N 0.479 116.104 115.700 -0.125 0.000 2.727 11 S HA 0.065 4.535 4.470 -0.000 0.000 0.226 11 S C 1.337 175.888 174.600 -0.082 0.000 0.963 11 S CA 0.507 58.612 58.200 -0.158 0.000 0.950 11 S CB -0.003 63.288 63.200 0.152 0.000 0.779 11 S HN 0.593 nan 8.310 nan 0.000 0.532 12 G N 2.601 111.349 108.800 -0.086 0.000 2.534 12 G HA2 -0.184 3.776 3.960 -0.000 0.000 0.217 12 G HA3 -0.184 3.776 3.960 -0.000 0.000 0.217 12 G C 1.447 176.322 174.900 -0.041 0.000 1.128 12 G CA 0.049 45.130 45.100 -0.031 0.000 0.784 12 G HN 0.638 nan 8.290 nan 0.000 0.542 13 R N -0.615 119.797 120.500 -0.147 0.000 2.276 13 R HA 0.193 4.533 4.340 -0.000 0.000 0.203 13 R C 1.515 177.842 176.300 0.044 0.000 1.017 13 R CA 0.400 56.434 56.100 -0.110 0.000 1.010 13 R CB -0.523 29.650 30.300 -0.212 0.000 0.900 13 R HN 0.405 nan 8.270 nan 0.000 0.469 14 F N 1.740 121.743 119.950 0.088 0.000 2.789 14 F HA 0.177 4.704 4.527 0.000 0.000 0.300 14 F C 1.781 177.576 175.800 -0.009 0.000 1.132 14 F CA -0.010 58.074 58.000 0.140 0.000 1.404 14 F CB 0.246 39.412 39.000 0.278 0.000 1.114 14 F HN 0.347 nan 8.300 nan 0.000 0.584 15 G N 1.405 110.298 108.800 0.154 0.000 2.582 15 G HA2 -0.383 3.577 3.960 -0.000 0.000 0.288 15 G HA3 -0.383 3.577 3.960 -0.000 0.000 0.288 15 G C 0.782 175.691 174.900 0.015 0.000 1.247 15 G CA 0.065 45.195 45.100 0.050 0.000 0.972 15 G HN 0.450 nan 8.290 nan 0.000 0.557 16 A N 0.254 123.049 122.820 -0.042 0.000 2.327 16 A HA 0.515 4.835 4.320 -0.000 0.000 0.228 16 A C 1.297 178.796 177.584 -0.142 0.000 1.275 16 A CA 0.879 52.879 52.037 -0.061 0.000 0.875 16 A CB -0.162 18.808 19.000 -0.050 0.000 0.925 16 A HN 0.563 nan 8.150 nan 0.000 0.493 17 R N -2.345 117.988 120.500 -0.279 0.000 2.596 17 R HA 0.557 4.897 4.340 -0.000 0.000 0.267 17 R C -0.041 175.904 176.300 -0.591 0.000 1.026 17 R CA -0.451 55.278 56.100 -0.618 0.000 1.087 17 R CB 0.356 29.918 30.300 -1.231 0.000 1.132 17 R HN 0.434 nan 8.270 nan 0.000 0.531 18 Y N -1.074 119.171 120.300 -0.093 0.000 3.297 18 Y HA -0.344 4.206 4.550 -0.000 0.000 0.442 18 Y C 0.860 176.715 175.900 -0.075 0.000 1.265 18 Y CA 0.791 58.814 58.100 -0.129 0.000 2.337 18 Y CB -1.512 36.788 38.460 -0.267 0.000 0.876 18 Y HN 1.011 nan 8.280 nan 0.000 0.487 19 G N -0.133 108.705 108.800 0.064 0.000 2.629 19 G HA2 -0.083 3.877 3.960 -0.000 0.000 0.686 19 G HA3 -0.083 3.877 3.960 -0.000 0.000 0.686 19 G C 0.040 174.976 174.900 0.060 0.000 1.232 19 G CA -0.249 44.878 45.100 0.045 0.000 0.803 19 G HN 0.291 nan 8.290 nan 0.000 0.638 20 R N 0.043 120.569 120.500 0.043 0.000 2.196 20 R HA -0.157 4.183 4.340 -0.000 0.000 0.227 20 R C 2.729 179.058 176.300 0.048 0.000 1.108 20 R CA 2.446 58.573 56.100 0.044 0.000 0.884 20 R CB -1.014 29.303 30.300 0.029 0.000 0.839 20 R HN 0.503 nan 8.270 nan 0.000 0.431 21 V N 0.954 120.888 119.914 0.033 0.000 2.223 21 V HA -0.363 3.757 4.120 -0.000 0.000 0.253 21 V C 2.446 178.557 176.094 0.029 0.000 1.061 21 V CA 2.367 64.682 62.300 0.026 0.000 1.035 21 V CB -0.708 31.124 31.823 0.015 0.000 0.653 21 V HN 0.429 nan 8.190 nan 0.000 0.454 22 S N 0.007 115.722 115.700 0.023 0.000 2.389 22 S HA -0.304 4.166 4.470 -0.000 0.000 0.229 22 S C 1.852 176.485 174.600 0.055 0.000 1.048 22 S CA 2.445 60.648 58.200 0.005 0.000 1.117 22 S CB -0.516 62.664 63.200 -0.033 0.000 1.020 22 S HN 0.783 nan 8.310 nan 0.000 0.430 23 R N 1.135 121.709 120.500 0.124 0.000 2.323 23 R HA 0.185 4.525 4.340 -0.000 0.000 0.198 23 R C 2.023 178.412 176.300 0.148 0.000 0.988 23 R CA 0.665 56.910 56.100 0.241 0.000 1.041 23 R CB -0.152 30.391 30.300 0.405 0.000 0.926 23 R HN 0.282 nan 8.270 nan 0.000 0.476 24 R N 1.242 121.795 120.500 0.087 0.000 2.090 24 R HA 0.085 4.425 4.340 -0.000 0.000 0.219 24 R C 1.799 178.123 176.300 0.039 0.000 1.100 24 R CA 0.638 56.772 56.100 0.056 0.000 0.991 24 R CB 0.131 30.455 30.300 0.040 0.000 0.893 24 R HN 0.203 nan 8.270 nan 0.000 0.443 25 R N -0.053 120.465 120.500 0.029 0.000 2.090 25 R HA 0.000 4.340 4.340 -0.000 0.000 0.228 25 R C 2.204 178.498 176.300 -0.010 0.000 1.110 25 R CA 1.109 57.211 56.100 0.003 0.000 0.973 25 R CB -0.116 30.177 30.300 -0.013 0.000 0.869 25 R HN 0.073 nan 8.270 nan 0.000 0.440 26 V N 1.338 121.267 119.914 0.024 0.000 2.407 26 V HA -0.257 3.863 4.120 -0.000 0.000 0.248 26 V C 2.453 178.553 176.094 0.010 0.000 1.055 26 V CA 1.987 64.304 62.300 0.028 0.000 1.049 26 V CB -0.703 31.230 31.823 0.183 0.000 0.662 26 V HN 0.377 nan 8.190 nan 0.000 0.455 27 A N -0.089 122.749 122.820 0.029 0.000 1.841 27 A HA -0.236 4.084 4.320 -0.000 0.000 0.214 27 A C 2.180 179.770 177.584 0.009 0.000 1.195 27 A CA 1.891 53.936 52.037 0.012 0.000 0.611 27 A CB -0.553 18.461 19.000 0.024 0.000 0.835 27 A HN 0.581 nan 8.150 nan 0.000 0.443 28 E N -0.240 119.967 120.200 0.011 0.000 2.038 28 E HA -0.195 4.155 4.350 -0.000 0.000 0.195 28 E C 1.942 178.552 176.600 0.017 0.000 1.000 28 E CA 1.480 57.889 56.400 0.015 0.000 0.803 28 E CB -0.371 29.337 29.700 0.013 0.000 0.750 28 E HN 0.662 nan 8.360 nan 0.000 0.448 29 I N 1.224 121.786 120.570 -0.014 0.000 2.151 29 I HA -0.309 3.861 4.170 -0.000 0.000 0.243 29 I C 2.203 178.331 176.117 0.018 0.000 1.080 29 I CA 1.469 62.748 61.300 -0.035 0.000 1.339 29 I CB -0.307 37.577 38.000 -0.193 0.000 1.039 29 I HN 0.144 nan 8.210 nan 0.000 0.409 30 E N -0.230 119.971 120.200 0.002 0.000 2.274 30 E HA -0.151 4.199 4.350 -0.000 0.000 0.194 30 E C 2.202 178.843 176.600 0.070 0.000 0.996 30 E CA 0.975 57.402 56.400 0.045 0.000 0.840 30 E CB -0.005 29.699 29.700 0.006 0.000 0.772 30 E HN 0.338 nan 8.360 nan 0.000 0.491 31 S N 1.120 116.850 115.700 0.050 0.000 2.345 31 S HA -0.211 4.259 4.470 -0.000 0.000 0.220 31 S C 2.022 176.671 174.600 0.081 0.000 1.031 31 S CA 1.297 59.526 58.200 0.050 0.000 0.996 31 S CB -0.042 63.176 63.200 0.031 0.000 0.882 31 S HN 0.262 nan 8.310 nan 0.000 0.445 32 E N -0.021 120.240 120.200 0.101 0.000 2.150 32 E HA -0.125 4.225 4.350 -0.000 0.000 0.193 32 E C 2.109 178.869 176.600 0.266 0.000 0.985 32 E CA 0.854 57.342 56.400 0.146 0.000 0.814 32 E CB -0.196 29.581 29.700 0.128 0.000 0.752 32 E HN 0.578 nan 8.360 nan 0.000 0.466 33 M N 0.535 120.297 119.600 0.270 0.000 2.175 33 M HA -0.130 4.350 4.480 -0.000 0.000 0.264 33 M C 0.992 177.582 176.300 0.482 0.000 1.063 33 M CA 1.298 56.846 55.300 0.413 0.000 1.119 33 M CB 0.107 32.911 32.600 0.340 0.000 1.377 33 M HN 0.033 nan 8.290 nan 0.000 0.415 34 N N 0.669 119.527 118.700 0.264 0.000 2.336 34 N HA 0.053 4.793 4.740 -0.000 0.000 0.189 34 N C -0.256 175.281 175.510 0.044 0.000 1.113 34 N CA 0.200 53.358 53.050 0.179 0.000 0.858 34 N CB 0.064 38.610 38.487 0.098 0.000 0.970 34 N HN 0.536 nan 8.380 nan 0.000 0.471 35 E N 0.876 121.049 120.200 -0.045 0.000 2.435 35 E HA 0.010 4.360 4.350 -0.000 0.000 0.256 35 E C -0.454 175.833 176.600 -0.522 0.000 1.245 35 E CA 0.081 56.345 56.400 -0.226 0.000 0.989 35 E CB 0.555 30.141 29.700 -0.189 0.000 0.983 35 E HN 0.053 nan 8.360 nan 0.000 0.480 36 D N 1.109 121.290 120.400 -0.365 0.000 2.312 36 D HA 0.132 4.772 4.640 -0.000 0.000 0.252 36 D C -0.445 175.622 176.300 -0.388 0.000 1.150 36 D CA 0.253 54.076 54.000 -0.294 0.000 0.870 36 D CB 0.516 41.244 40.800 -0.119 0.000 1.153 36 D HN 0.265 nan 8.370 nan 0.000 0.457 37 H N 0.300 119.397 119.070 0.046 0.000 2.469 37 H HA 0.445 5.001 4.556 0.000 0.000 0.342 37 H C -0.197 175.156 175.328 0.042 0.000 1.115 37 H CA -0.808 55.252 56.048 0.020 0.000 1.204 37 H CB 1.634 31.389 29.762 -0.013 0.000 1.492 37 H HN 0.339 nan 8.280 nan 0.000 0.499 38 A N 2.386 125.285 122.820 0.131 0.000 2.396 38 A HA 0.148 4.468 4.320 -0.000 0.000 0.279 38 A C 0.780 178.414 177.584 0.082 0.000 1.165 38 A CA -0.408 51.676 52.037 0.078 0.000 0.824 38 A CB -0.442 18.578 19.000 0.033 0.000 1.100 38 A HN 0.854 nan 8.150 nan 0.000 0.516 39 C N 5.511 124.872 119.300 0.102 0.000 2.634 39 C HA 0.268 4.728 4.460 -0.000 0.000 0.418 39 C C -0.754 174.209 174.990 -0.044 0.000 1.373 39 C CA -1.019 58.052 59.018 0.089 0.000 1.756 39 C CB -0.159 27.674 27.740 0.155 0.000 2.589 39 C HN 0.776 nan 8.230 nan 0.000 0.602 40 P HA -0.060 nan 4.420 nan 0.000 0.219 40 P C 1.278 178.415 177.300 -0.273 0.000 1.150 40 P CA 1.204 64.166 63.100 -0.230 0.000 0.814 40 P CB 0.044 31.537 31.700 -0.345 0.000 0.787 41 N N -0.431 118.025 118.700 -0.406 0.000 2.047 41 N HA -0.123 4.617 4.740 -0.000 0.000 0.193 41 N C 1.457 176.838 175.510 -0.216 0.000 1.055 41 N CA 1.768 54.521 53.050 -0.494 0.000 0.847 41 N CB -0.924 37.113 38.487 -0.750 0.000 1.038 41 N HN 0.205 nan 8.380 nan 0.000 0.427 42 C N -3.285 115.959 119.300 -0.094 0.000 4.983 42 C HA 0.752 5.212 4.460 -0.000 0.000 0.146 42 C C 1.788 176.776 174.990 -0.004 0.000 2.178 42 C CA 0.615 59.633 59.018 -0.001 0.000 1.519 42 C CB 0.000 27.823 27.740 0.137 0.000 2.118 42 C HN 0.448 nan 8.230 nan 0.000 0.318 43 G N -0.369 108.450 108.800 0.032 0.000 4.449 43 G HA2 0.230 4.190 3.960 -0.000 0.000 0.195 43 G HA3 0.230 4.190 3.960 -0.000 0.000 0.195 43 G C -0.486 174.420 174.900 0.010 0.000 0.806 43 G CA -0.033 45.071 45.100 0.007 0.000 0.774 43 G HN 0.592 nan 8.290 nan 0.000 0.508 44 E N 1.593 121.807 120.200 0.023 0.000 2.373 44 E HA 0.349 4.699 4.350 -0.000 0.000 0.267 44 E C -0.352 176.261 176.600 0.023 0.000 1.032 44 E CA -0.291 56.094 56.400 -0.025 0.000 0.889 44 E CB 0.635 30.264 29.700 -0.119 0.000 0.984 44 E HN 0.065 nan 8.360 nan 0.000 0.425 45 D N 4.192 124.590 120.400 -0.003 0.000 2.671 45 D HA 0.056 4.696 4.640 -0.000 0.000 0.228 45 D C 0.152 176.477 176.300 0.042 0.000 1.102 45 D CA 0.284 54.296 54.000 0.020 0.000 1.044 45 D CB 0.101 40.891 40.800 -0.017 0.000 1.113 45 D HN 0.235 nan 8.370 nan 0.000 0.480 46 R N 0.014 120.576 120.500 0.103 0.000 2.600 46 R HA 0.164 4.504 4.340 -0.000 0.000 0.392 46 R C -0.182 176.245 176.300 0.212 0.000 1.032 46 R CA -0.267 55.914 56.100 0.136 0.000 1.139 46 R CB 1.304 31.692 30.300 0.146 0.000 1.400 46 R HN 0.005 nan 8.270 nan 0.000 0.566 47 V N 2.274 122.350 119.914 0.269 0.000 2.488 47 V HA 0.147 4.267 4.120 -0.000 0.000 0.277 47 V C -0.014 176.337 176.094 0.428 0.000 1.046 47 V CA 0.154 62.679 62.300 0.376 0.000 0.986 47 V CB 1.315 33.406 31.823 0.446 0.000 0.989 47 V HN 0.116 nan 8.190 nan 0.000 0.475 48 D N 3.434 124.066 120.400 0.388 0.000 2.527 48 D HA 0.334 4.974 4.640 -0.000 0.000 0.233 48 D C -0.281 176.182 176.300 0.272 0.000 1.063 48 D CA -0.723 53.490 54.000 0.355 0.000 0.880 48 D CB 2.166 43.075 40.800 0.183 0.000 1.457 48 D HN 0.348 nan 8.370 nan 0.000 0.475 49 R N 1.070 121.615 120.500 0.074 0.000 2.491 49 R HA 0.038 4.378 4.340 -0.000 0.000 0.283 49 R C 0.469 176.552 176.300 -0.362 0.000 1.072 49 R CA 0.018 55.760 56.100 -0.596 0.000 1.048 49 R CB 0.655 30.448 30.300 -0.845 0.000 0.983 49 R HN 0.348 nan 8.270 nan 0.000 0.450 50 Q N 1.644 121.183 119.800 -0.434 0.000 2.392 50 Q HA 0.250 4.590 4.340 -0.000 0.000 0.219 50 Q C 0.518 176.358 176.000 -0.266 0.000 0.895 50 Q CA 0.668 56.313 55.803 -0.262 0.000 0.929 50 Q CB 1.580 30.192 28.738 -0.210 0.000 1.077 50 Q HN 0.890 nan 8.270 nan 0.000 0.532 51 G N -0.540 108.034 108.800 -0.377 0.000 2.341 51 G HA2 0.146 4.106 3.960 -0.000 0.000 0.299 51 G HA3 0.146 4.106 3.960 -0.000 0.000 0.299 51 G C -1.265 173.403 174.900 -0.387 0.000 1.274 51 G CA -0.741 44.180 45.100 -0.298 0.000 0.853 51 G HN -0.169 nan 8.290 nan 0.000 0.493 52 T N 1.247 115.630 114.554 -0.286 0.000 2.765 52 T HA 0.405 4.755 4.350 -0.000 0.000 0.284 52 T C 1.542 176.049 174.700 -0.322 0.000 0.946 52 T CA 2.005 63.923 62.100 -0.303 0.000 1.185 52 T CB 0.205 68.949 68.868 -0.207 0.000 0.887 52 T HN 2.248 nan 8.240 nan 0.000 0.532 53 G N 3.839 112.408 108.800 -0.385 0.000 2.155 53 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.257 53 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.257 53 G C 0.147 174.846 174.900 -0.334 0.000 0.983 53 G CA -0.162 44.794 45.100 -0.241 0.000 0.676 53 G HN 0.727 nan 8.290 nan 0.000 0.528 54 I N -0.427 119.758 120.570 -0.641 0.000 2.389 54 I HA 0.577 4.747 4.170 -0.000 0.000 0.288 54 I C -0.216 175.349 176.117 -0.920 0.000 0.999 54 I CA -1.003 59.947 61.300 -0.584 0.000 1.129 54 I CB 1.011 38.789 38.000 -0.370 0.000 1.288 54 I HN 0.096 nan 8.210 nan 0.000 0.444 55 W N 4.812 125.768 121.300 -0.573 0.000 2.781 55 W HA 0.702 5.362 4.660 -0.000 0.000 0.345 55 W C -0.355 175.866 176.519 -0.497 0.000 1.085 55 W CA -0.569 56.411 57.345 -0.609 0.000 1.198 55 W CB 1.308 30.198 29.460 -0.948 0.000 1.423 55 W HN 0.321 nan 8.180 nan 0.000 0.532 56 Q N 1.259 121.099 119.800 0.068 0.000 2.340 56 Q HA 0.487 4.827 4.340 -0.000 0.000 0.276 56 Q C -1.546 174.618 176.000 0.272 0.000 1.048 56 Q CA -0.709 55.187 55.803 0.156 0.000 0.832 56 Q CB 2.350 31.123 28.738 0.059 0.000 1.373 56 Q HN 0.722 nan 8.270 nan 0.000 0.409 57 C N 2.733 122.230 119.300 0.329 0.000 2.325 57 C HA 0.430 4.890 4.460 -0.000 0.000 0.347 57 C C 1.655 176.784 174.990 0.232 0.000 1.263 57 C CA 0.294 59.499 59.018 0.311 0.000 1.806 57 C CB -0.136 27.816 27.740 0.352 0.000 2.405 57 C HN 0.945 nan 8.230 nan 0.000 0.537 58 S N 4.229 120.054 115.700 0.209 0.000 2.515 58 S HA -0.140 4.330 4.470 -0.000 0.000 0.231 58 S C 1.320 176.045 174.600 0.209 0.000 0.987 58 S CA 0.687 58.989 58.200 0.170 0.000 0.936 58 S CB -0.416 62.869 63.200 0.140 0.000 0.766 58 S HN 0.953 nan 8.310 nan 0.000 0.528 59 Y N 2.618 122.972 120.300 0.090 0.000 2.159 59 Y HA 0.011 4.561 4.550 -0.000 0.000 0.285 59 Y C 2.609 178.552 175.900 0.071 0.000 1.106 59 Y CA 0.868 59.010 58.100 0.070 0.000 1.095 59 Y CB -0.894 37.603 38.460 0.063 0.000 1.015 59 Y HN 0.497 nan 8.280 nan 0.000 0.491 60 C N -0.569 118.697 119.300 -0.057 0.000 2.791 60 C HA 0.320 4.780 4.460 -0.000 0.000 0.270 60 C C 0.441 175.444 174.990 0.022 0.000 1.257 60 C CA 0.105 59.032 59.018 -0.152 0.000 1.699 60 C CB -0.697 26.976 27.740 -0.112 0.000 1.904 60 C HN 0.644 nan 8.230 nan 0.000 0.603 61 D N -1.675 118.787 120.400 0.103 0.000 3.090 61 D HA -0.213 4.427 4.640 -0.000 0.000 0.215 61 D C -0.239 176.183 176.300 0.203 0.000 1.140 61 D CA 1.197 55.272 54.000 0.126 0.000 0.937 61 D CB -1.917 38.925 40.800 0.070 0.000 1.108 61 D HN 0.747 nan 8.370 nan 0.000 0.420 62 Y N 1.961 122.332 120.300 0.118 0.000 2.605 62 Y HA 0.198 4.748 4.550 0.000 0.000 0.336 62 Y C 0.626 176.711 175.900 0.307 0.000 1.111 62 Y CA 0.149 58.348 58.100 0.165 0.000 1.422 62 Y CB 0.358 38.891 38.460 0.122 0.000 1.193 62 Y HN -0.146 nan 8.280 nan 0.000 0.526 63 K N 7.958 128.292 120.400 -0.111 0.000 2.265 63 K HA 0.474 4.794 4.320 -0.000 0.000 0.267 63 K C -1.482 174.977 176.600 -0.235 0.000 0.994 63 K CA -0.484 55.736 56.287 -0.112 0.000 0.860 63 K CB 0.505 32.965 32.500 -0.067 0.000 1.099 63 K HN 0.620 nan 8.250 nan 0.000 0.448 64 F N -0.636 119.110 119.950 -0.339 0.000 2.715 64 F HA 0.484 5.011 4.527 -0.000 0.000 0.318 64 F C -0.543 175.251 175.800 -0.010 0.000 1.141 64 F CA -1.180 56.659 58.000 -0.267 0.000 0.950 64 F CB 1.004 39.759 39.000 -0.409 0.000 1.374 64 F HN 0.354 nan 8.300 nan 0.000 0.477 65 T N -0.922 113.687 114.554 0.092 0.000 2.907 65 T HA 0.849 5.199 4.350 -0.000 0.000 0.284 65 T C -0.186 174.627 174.700 0.188 0.000 1.004 65 T CA 0.100 62.241 62.100 0.068 0.000 1.063 65 T CB 1.217 70.123 68.868 0.063 0.000 0.992 65 T HN 1.451 nan 8.240 nan 0.000 0.483 66 G N 0.414 109.341 108.800 0.211 0.000 2.753 66 G HA2 0.678 4.638 3.960 -0.000 0.000 0.303 66 G HA3 0.678 4.638 3.960 -0.000 0.000 0.303 66 G C 0.028 175.048 174.900 0.200 0.000 1.242 66 G CA -0.455 44.752 45.100 0.178 0.000 0.810 66 G HN 0.978 nan 8.290 nan 0.000 0.515 67 G N -0.668 108.226 108.800 0.156 0.000 2.683 67 G HA2 0.389 4.349 3.960 -0.000 0.000 0.260 67 G HA3 0.389 4.349 3.960 -0.000 0.000 0.260 67 G C 1.139 176.120 174.900 0.135 0.000 1.238 67 G CA 0.822 45.990 45.100 0.114 0.000 0.934 67 G HN 0.653 nan 8.290 nan 0.000 0.534 68 S N -1.020 114.612 115.700 -0.113 0.000 2.387 68 S HA -0.042 4.428 4.470 -0.000 0.000 0.226 68 S C 1.419 175.680 174.600 -0.565 0.000 1.026 68 S CA 1.315 59.220 58.200 -0.492 0.000 0.972 68 S CB -0.246 62.408 63.200 -0.910 0.000 0.814 68 S HN 0.602 nan 8.310 nan 0.000 0.477 69 Y N 0.242 120.679 120.300 0.228 0.000 2.471 69 Y HA 0.432 4.982 4.550 -0.000 0.000 0.249 69 Y C 0.234 176.380 175.900 0.410 0.000 1.116 69 Y CA -0.505 57.763 58.100 0.280 0.000 1.240 69 Y CB 0.515 39.064 38.460 0.149 0.000 1.251 69 Y HN -0.099 nan 8.280 nan 0.000 0.527 70 K N 1.403 122.022 120.400 0.365 0.000 2.375 70 K HA 0.289 4.609 4.320 -0.000 0.000 0.249 70 K C -2.293 174.002 176.600 -0.508 0.000 0.942 70 K CA -2.066 54.167 56.287 -0.089 0.000 0.806 70 K CB 2.270 34.743 32.500 -0.045 0.000 1.227 70 K HN -0.317 nan 8.250 nan 0.000 0.430 71 P HA -0.112 nan 4.420 nan 0.000 0.221 71 P C -0.629 176.391 177.300 -0.467 0.000 1.150 71 P CA 1.147 63.380 63.100 -1.446 0.000 0.800 71 P CB 0.508 31.391 31.700 -1.361 0.000 0.787 72 E N -0.507 119.518 120.200 -0.292 0.000 2.272 72 E HA 0.359 4.709 4.350 -0.000 0.000 0.269 72 E C -0.271 176.293 176.600 -0.060 0.000 0.877 72 E CA -0.653 55.681 56.400 -0.110 0.000 0.755 72 E CB 1.971 31.624 29.700 -0.079 0.000 1.192 72 E HN -0.044 nan 8.360 nan 0.000 0.422 73 T N -1.012 113.532 114.554 -0.016 0.000 2.940 73 T HA 0.357 4.707 4.350 -0.000 0.000 0.288 73 T C -2.141 172.564 174.700 0.008 0.000 1.033 73 T CA -2.171 59.932 62.100 0.006 0.000 1.033 73 T CB 1.717 70.597 68.868 0.021 0.000 1.079 73 T HN 0.025 nan 8.240 nan 0.000 0.496 74 P HA -0.003 nan 4.420 nan 0.000 0.216 74 P C 1.793 179.100 177.300 0.012 0.000 1.153 74 P CA 1.392 64.499 63.100 0.013 0.000 0.858 74 P CB -0.356 31.354 31.700 0.017 0.000 0.789 75 G N -0.737 108.072 108.800 0.015 0.000 2.408 75 G HA2 -0.165 3.795 3.960 -0.000 0.000 0.217 75 G HA3 -0.165 3.795 3.960 -0.000 0.000 0.217 75 G C 1.765 176.673 174.900 0.013 0.000 1.150 75 G CA 0.831 45.939 45.100 0.014 0.000 0.776 75 G HN 0.358 nan 8.290 nan 0.000 0.542 76 G N 0.853 109.662 108.800 0.014 0.000 2.418 76 G HA2 -0.159 3.801 3.960 -0.000 0.000 0.217 76 G HA3 -0.159 3.801 3.960 -0.000 0.000 0.217 76 G C 1.762 176.668 174.900 0.010 0.000 1.158 76 G CA 0.941 46.050 45.100 0.016 0.000 0.771 76 G HN 0.472 nan 8.290 nan 0.000 0.545 77 K N -0.101 120.302 120.400 0.005 0.000 2.280 77 K HA -0.022 4.298 4.320 -0.000 0.000 0.202 77 K C 2.579 179.180 176.600 0.002 0.000 1.047 77 K CA 1.184 57.471 56.287 0.001 0.000 0.942 77 K CB -0.111 32.388 32.500 -0.002 0.000 0.739 77 K HN 0.194 nan 8.250 nan 0.000 0.457 78 T N 0.877 115.434 114.554 0.005 0.000 2.770 78 T HA -0.085 4.265 4.350 -0.000 0.000 0.263 78 T C 1.976 176.679 174.700 0.005 0.000 1.039 78 T CA 0.958 63.062 62.100 0.005 0.000 1.142 78 T CB -0.089 68.783 68.868 0.007 0.000 0.868 78 T HN -0.072 nan 8.240 nan 0.000 0.435 79 V N 2.048 121.967 119.914 0.008 0.000 2.250 79 V HA -0.335 3.785 4.120 -0.000 0.000 0.253 79 V C 2.541 178.638 176.094 0.005 0.000 1.065 79 V CA 2.003 64.308 62.300 0.008 0.000 1.039 79 V CB -0.714 31.116 31.823 0.012 0.000 0.647 79 V HN 0.446 nan 8.190 nan 0.000 0.446 80 R N -0.405 120.097 120.500 0.004 0.000 2.143 80 R HA -0.235 4.105 4.340 -0.000 0.000 0.239 80 R C 2.406 178.705 176.300 -0.001 0.000 1.126 80 R CA 2.146 58.246 56.100 0.000 0.000 0.927 80 R CB -0.573 29.725 30.300 -0.004 0.000 0.860 80 R HN 0.516 nan 8.270 nan 0.000 0.433 81 R N 0.979 121.479 120.500 -0.001 0.000 2.369 81 R HA -0.153 4.187 4.340 -0.000 0.000 0.208 81 R C 1.564 177.864 176.300 0.000 0.000 1.030 81 R CA 1.740 57.840 56.100 -0.001 0.000 0.812 81 R CB -0.992 29.309 30.300 0.000 0.000 0.765 81 R HN 0.344 nan 8.270 nan 0.000 0.441 82 S N 0.000 115.701 115.700 0.002 0.000 2.498 82 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 82 S CA 0.000 58.201 58.200 0.002 0.000 1.107 82 S CB 0.000 63.202 63.200 0.003 0.000 0.593 82 S HN 0.000 nan 8.310 nan 0.000 0.517