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 2z0r_1_F DATA FIRST_RESID 5 DATA SEQUENCE LSGTWYVLEG DPGEHLVVEA LGERLSGIWT SRELAEAFLA HHPHLGXRVS DATA SEQUENCE ALESRALKEA YLRALGXLQV EAVXVDYRPG THRAQVARVK DLLEEVRRA 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 5 L HA 0.000 nan 4.340 nan 0.000 0.249 5 L C 0.000 177.143 176.870 0.455 0.000 1.165 5 L CA 0.000 55.032 54.840 0.320 0.000 0.813 5 L CB 0.000 42.167 42.059 0.180 0.000 0.961 6 S N -0.140 115.697 115.700 0.228 0.000 2.548 6 S HA 0.277 4.747 4.470 -0.000 0.000 0.215 6 S C 0.960 175.597 174.600 0.061 0.000 0.976 6 S CA 0.354 58.624 58.200 0.118 0.000 0.908 6 S CB 0.333 63.576 63.200 0.072 0.000 0.781 6 S HN 0.290 nan 8.310 nan 0.000 0.519 7 G N 1.025 109.902 108.800 0.128 0.000 2.531 7 G HA2 0.491 4.451 3.960 -0.000 0.000 0.281 7 G HA3 0.491 4.451 3.960 -0.000 0.000 0.281 7 G C -0.506 174.413 174.900 0.032 0.000 1.382 7 G CA -0.646 44.504 45.100 0.084 0.000 1.045 7 G HN 0.236 nan 8.290 nan 0.000 0.533 8 T N 0.659 115.220 114.554 0.012 0.000 2.930 8 T HA 0.165 4.515 4.350 -0.000 0.000 0.306 8 T C -0.870 173.801 174.700 -0.050 0.000 1.045 8 T CA 0.501 62.502 62.100 -0.165 0.000 1.134 8 T CB 0.383 69.091 68.868 -0.266 0.000 0.961 8 T HN 0.268 nan 8.240 nan 0.000 0.545 9 W N 2.447 123.514 121.300 -0.388 0.000 2.520 9 W HA 0.465 5.125 4.660 -0.000 0.000 0.323 9 W C -0.869 175.356 176.519 -0.489 0.000 1.062 9 W CA -1.530 55.642 57.345 -0.288 0.000 1.215 9 W CB 0.118 29.448 29.460 -0.217 0.000 1.340 9 W HN 0.592 nan 8.180 nan 0.000 0.516 10 Y N 2.342 122.760 120.300 0.197 0.000 2.328 10 Y HA 0.473 5.023 4.550 -0.000 0.000 0.337 10 Y C 0.496 176.481 175.900 0.142 0.000 0.966 10 Y CA -1.075 57.103 58.100 0.130 0.000 1.136 10 Y CB 1.271 39.811 38.460 0.134 0.000 1.170 10 Y HN 0.190 nan 8.280 nan 0.000 0.470 11 V N 1.048 121.045 119.914 0.138 0.000 3.046 11 V HA 0.661 4.781 4.120 -0.000 0.000 0.316 11 V C -1.118 175.051 176.094 0.125 0.000 1.104 11 V CA -1.293 61.065 62.300 0.097 0.000 1.006 11 V CB 1.997 33.684 31.823 -0.227 0.000 1.058 11 V HN 0.448 nan 8.190 nan 0.000 0.440 12 L N 2.243 123.564 121.223 0.162 0.000 2.276 12 L HA 0.654 4.994 4.340 -0.000 0.000 0.286 12 L C 0.079 177.059 176.870 0.183 0.000 1.061 12 L CA 0.435 55.355 54.840 0.133 0.000 0.807 12 L CB 0.598 42.733 42.059 0.126 0.000 1.177 12 L HN 0.955 nan 8.230 nan 0.000 0.429 13 E N 0.649 120.935 120.200 0.143 0.000 2.293 13 E HA 0.610 4.960 4.350 -0.000 0.000 0.270 13 E C -0.121 176.527 176.600 0.080 0.000 0.879 13 E CA -0.360 56.134 56.400 0.158 0.000 0.756 13 E CB 1.902 31.697 29.700 0.159 0.000 1.208 13 E HN 0.650 nan 8.360 nan 0.000 0.428 14 G N 2.479 111.306 108.800 0.045 0.000 2.992 14 G HA2 0.036 3.996 3.960 -0.000 0.000 0.195 14 G HA3 0.036 3.996 3.960 -0.000 0.000 0.195 14 G C -0.136 174.768 174.900 0.006 0.000 2.032 14 G CA 0.081 45.192 45.100 0.017 0.000 0.831 14 G HN 0.539 nan 8.290 nan 0.000 0.647 15 D N 0.059 120.451 120.400 -0.014 0.000 2.383 15 D HA 0.363 5.003 4.640 -0.000 0.000 0.248 15 D C -1.111 175.176 176.300 -0.021 0.000 1.170 15 D CA -1.572 52.419 54.000 -0.014 0.000 0.977 15 D CB 1.297 42.085 40.800 -0.019 0.000 1.120 15 D HN -0.109 nan 8.370 nan 0.000 0.481 16 P HA -0.217 nan 4.420 nan 0.000 0.229 16 P C 0.520 177.814 177.300 -0.011 0.000 1.073 16 P CA 2.457 65.557 63.100 -0.000 0.000 1.022 16 P CB 0.111 31.810 31.700 -0.002 0.000 0.752 17 G N -1.782 106.975 108.800 -0.072 0.000 4.144 17 G HA2 0.148 4.108 3.960 -0.000 0.000 0.297 17 G HA3 0.148 4.108 3.960 -0.000 0.000 0.297 17 G C -0.453 174.151 174.900 -0.493 0.000 1.090 17 G CA -0.166 44.830 45.100 -0.173 0.000 0.870 17 G HN 0.229 nan 8.290 nan 0.000 0.532 18 E N 1.272 121.245 120.200 -0.377 0.000 2.227 18 E HA 0.429 4.779 4.350 -0.000 0.000 0.282 18 E C -0.483 175.895 176.600 -0.371 0.000 1.015 18 E CA -0.469 55.724 56.400 -0.345 0.000 0.823 18 E CB 1.280 30.906 29.700 -0.124 0.000 1.081 18 E HN 0.299 nan 8.360 nan 0.000 0.396 19 H N 0.928 120.036 119.070 0.062 0.000 2.812 19 H HA 0.369 4.925 4.556 -0.000 0.000 0.355 19 H C -0.907 174.458 175.328 0.061 0.000 1.207 19 H CA -1.018 55.080 56.048 0.083 0.000 1.217 19 H CB 1.201 31.026 29.762 0.106 0.000 1.874 19 H HN 0.275 nan 8.280 nan 0.000 0.581 20 L N 1.514 122.869 121.223 0.219 0.000 2.272 20 L HA 0.402 4.742 4.340 -0.000 0.000 0.289 20 L C -1.071 175.852 176.870 0.088 0.000 1.032 20 L CA -0.375 54.539 54.840 0.124 0.000 0.810 20 L CB 0.617 42.744 42.059 0.112 0.000 1.205 20 L HN 0.283 nan 8.230 nan 0.000 0.422 21 V N 5.785 125.735 119.914 0.059 0.000 2.588 21 V HA 0.610 4.730 4.120 -0.000 0.000 0.304 21 V C -0.572 175.526 176.094 0.007 0.000 1.042 21 V CA -0.669 61.645 62.300 0.023 0.000 0.877 21 V CB 2.034 33.872 31.823 0.026 0.000 0.996 21 V HN 0.517 nan 8.190 nan 0.000 0.425 22 V N 3.746 123.646 119.914 -0.024 0.000 2.604 22 V HA 0.474 4.594 4.120 -0.000 0.000 0.305 22 V C -0.298 175.776 176.094 -0.034 0.000 1.043 22 V CA -0.755 61.529 62.300 -0.028 0.000 0.888 22 V CB 2.071 33.856 31.823 -0.064 0.000 0.995 22 V HN 0.921 nan 8.190 nan 0.000 0.429 23 E N 3.396 123.585 120.200 -0.019 0.000 2.055 23 E HA 0.719 5.069 4.350 -0.000 0.000 0.274 23 E C -0.285 176.304 176.600 -0.019 0.000 0.949 23 E CA -0.187 56.201 56.400 -0.019 0.000 0.775 23 E CB 1.789 31.484 29.700 -0.009 0.000 1.097 23 E HN 0.848 nan 8.360 nan 0.000 0.404 24 A N 2.463 125.267 122.820 -0.027 0.000 2.602 24 A HA 0.521 4.841 4.320 -0.000 0.000 0.290 24 A C -0.250 177.322 177.584 -0.020 0.000 1.114 24 A CA -0.798 51.227 52.037 -0.020 0.000 0.683 24 A CB 0.741 19.726 19.000 -0.025 0.000 1.281 24 A HN 0.641 nan 8.150 nan 0.000 0.416 25 L N -0.219 120.998 121.223 -0.010 0.000 3.717 25 L HA -0.274 4.066 4.340 -0.000 0.000 0.414 25 L C 1.320 178.183 176.870 -0.013 0.000 1.228 25 L CA 0.703 55.537 54.840 -0.009 0.000 0.918 25 L CB -1.979 40.071 42.059 -0.014 0.000 1.865 25 L HN 2.389 nan 8.230 nan 0.000 0.922 26 G N -0.446 108.347 108.800 -0.010 0.000 2.233 26 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.270 26 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.270 26 G C 0.093 174.983 174.900 -0.016 0.000 1.011 26 G CA 1.301 46.395 45.100 -0.011 0.000 0.762 26 G HN 0.629 nan 8.290 nan 0.000 0.511 27 E N -1.457 118.730 120.200 -0.022 0.000 2.446 27 E HA 0.693 5.043 4.350 -0.000 0.000 0.276 27 E C -0.017 176.564 176.600 -0.032 0.000 0.969 27 E CA -1.037 55.346 56.400 -0.028 0.000 0.800 27 E CB 0.984 30.663 29.700 -0.035 0.000 1.341 27 E HN 0.204 nan 8.360 nan 0.000 0.460 28 R N 1.605 122.084 120.500 -0.035 0.000 2.198 28 R HA 0.459 4.799 4.340 -0.000 0.000 0.339 28 R C -0.685 175.583 176.300 -0.053 0.000 1.020 28 R CA -0.282 55.796 56.100 -0.036 0.000 0.864 28 R CB 0.305 30.587 30.300 -0.030 0.000 1.105 28 R HN 0.358 nan 8.270 nan 0.000 0.463 29 L N 0.796 121.982 121.223 -0.062 0.000 2.322 29 L HA 0.590 4.930 4.340 -0.000 0.000 0.269 29 L C 0.297 177.112 176.870 -0.093 0.000 1.012 29 L CA -0.626 54.161 54.840 -0.089 0.000 0.815 29 L CB 1.917 43.911 42.059 -0.108 0.000 1.295 29 L HN 0.491 nan 8.230 nan 0.000 0.438 30 S N -0.537 115.093 115.700 -0.117 0.000 2.851 30 S HA 0.914 5.384 4.470 -0.000 0.000 0.317 30 S C -0.823 173.667 174.600 -0.183 0.000 1.144 30 S CA -0.208 57.932 58.200 -0.099 0.000 0.862 30 S CB 2.031 65.195 63.200 -0.059 0.000 1.259 30 S HN 0.817 nan 8.310 nan 0.000 0.564 31 G N 0.551 109.240 108.800 -0.185 0.000 2.682 31 G HA2 0.705 4.665 3.960 -0.000 0.000 0.300 31 G HA3 0.705 4.665 3.960 -0.000 0.000 0.300 31 G C -1.798 172.847 174.900 -0.425 0.000 1.391 31 G CA -0.484 44.334 45.100 -0.471 0.000 0.990 31 G HN 0.666 nan 8.290 nan 0.000 0.501 32 I N 0.960 121.147 120.570 -0.638 0.000 2.608 32 I HA 0.510 4.680 4.170 -0.000 0.000 0.295 32 I C -0.730 175.080 176.117 -0.512 0.000 1.049 32 I CA -0.849 60.205 61.300 -0.411 0.000 1.063 32 I CB 2.466 40.156 38.000 -0.517 0.000 1.248 32 I HN 0.338 nan 8.210 nan 0.000 0.424 33 W N 3.516 124.785 121.300 -0.051 0.000 2.781 33 W HA 0.275 4.935 4.660 -0.000 0.000 0.345 33 W C 0.785 177.390 176.519 0.143 0.000 1.085 33 W CA -0.550 56.807 57.345 0.020 0.000 1.198 33 W CB 2.111 31.586 29.460 0.026 0.000 1.423 33 W HN 0.423 nan 8.180 nan 0.000 0.532 34 T N 1.042 115.782 114.554 0.309 0.000 3.023 34 T HA -0.057 4.293 4.350 -0.000 0.000 0.266 34 T C 0.636 175.513 174.700 0.295 0.000 1.093 34 T CA 1.177 63.443 62.100 0.278 0.000 1.129 34 T CB 0.052 69.013 68.868 0.155 0.000 0.899 34 T HN 0.367 nan 8.240 nan 0.000 0.491 35 S N -0.512 115.258 115.700 0.117 0.000 2.564 35 S HA 0.513 4.983 4.470 -0.000 0.000 0.274 35 S C 0.396 174.571 174.600 -0.708 0.000 1.124 35 S CA -1.034 56.989 58.200 -0.296 0.000 0.869 35 S CB 2.247 65.370 63.200 -0.129 0.000 1.105 35 S HN 0.139 nan 8.310 nan 0.000 0.472 36 R N 0.915 120.650 120.500 -1.276 0.000 2.120 36 R HA -0.102 4.238 4.340 -0.000 0.000 0.234 36 R C 1.537 177.610 176.300 -0.379 0.000 1.123 36 R CA 2.024 57.608 56.100 -0.859 0.000 0.975 36 R CB -0.264 29.680 30.300 -0.593 0.000 0.866 36 R HN 0.843 nan 8.270 nan 0.000 0.446 37 E N 0.752 120.777 120.200 -0.291 0.000 2.152 37 E HA -0.184 4.166 4.350 -0.000 0.000 0.192 37 E C 2.160 178.655 176.600 -0.175 0.000 0.983 37 E CA 0.771 57.060 56.400 -0.185 0.000 0.818 37 E CB -0.458 29.166 29.700 -0.127 0.000 0.758 37 E HN 0.421 nan 8.360 nan 0.000 0.467 38 L N 0.774 121.908 121.223 -0.149 0.000 2.093 38 L HA -0.056 4.284 4.340 -0.000 0.000 0.208 38 L C 2.606 179.243 176.870 -0.388 0.000 1.085 38 L CA 1.102 55.884 54.840 -0.096 0.000 0.755 38 L CB -0.435 41.699 42.059 0.124 0.000 0.904 38 L HN 0.134 nan 8.230 nan 0.000 0.435 39 A N -0.260 122.253 122.820 -0.511 0.000 1.929 39 A HA -0.163 4.157 4.320 -0.000 0.000 0.216 39 A C 2.125 179.391 177.584 -0.530 0.000 1.176 39 A CA 1.169 52.653 52.037 -0.921 0.000 0.628 39 A CB -0.300 18.421 19.000 -0.466 0.000 0.816 39 A HN 0.409 nan 8.150 nan 0.000 0.444 40 E N -0.052 119.962 120.200 -0.310 0.000 2.150 40 E HA -0.085 4.265 4.350 -0.000 0.000 0.193 40 E C 2.230 178.698 176.600 -0.220 0.000 0.985 40 E CA 0.766 57.042 56.400 -0.207 0.000 0.814 40 E CB -0.250 29.356 29.700 -0.157 0.000 0.752 40 E HN 0.622 nan 8.360 nan 0.000 0.466 41 A N 1.113 123.782 122.820 -0.252 0.000 1.902 41 A HA -0.184 4.136 4.320 -0.000 0.000 0.217 41 A C 1.952 179.304 177.584 -0.386 0.000 1.181 41 A CA 0.997 52.833 52.037 -0.336 0.000 0.623 41 A CB -0.681 18.180 19.000 -0.232 0.000 0.818 41 A HN 0.336 nan 8.150 nan 0.000 0.443 42 F N 0.484 120.228 119.950 -0.343 0.000 2.102 42 F HA -0.127 4.400 4.527 -0.000 0.000 0.298 42 F C 1.901 177.714 175.800 0.023 0.000 1.105 42 F CA 1.762 59.694 58.000 -0.113 0.000 1.239 42 F CB -0.203 38.587 39.000 -0.350 0.000 0.991 42 F HN 0.133 nan 8.300 nan 0.000 0.474 43 L N -0.160 121.070 121.223 0.012 0.000 2.093 43 L HA -0.174 4.166 4.340 -0.000 0.000 0.208 43 L C 2.781 179.606 176.870 -0.075 0.000 1.085 43 L CA 0.999 55.833 54.840 -0.010 0.000 0.755 43 L CB -1.079 40.972 42.059 -0.012 0.000 0.904 43 L HN 0.275 nan 8.230 nan 0.000 0.435 44 A N -0.664 122.067 122.820 -0.149 0.000 1.902 44 A HA -0.236 4.084 4.320 -0.000 0.000 0.217 44 A C 1.945 179.480 177.584 -0.082 0.000 1.181 44 A CA 1.528 53.480 52.037 -0.141 0.000 0.623 44 A CB -0.689 18.180 19.000 -0.220 0.000 0.818 44 A HN 0.428 nan 8.150 nan 0.000 0.443 45 H N -1.044 117.922 119.070 -0.174 0.000 2.555 45 H HA 0.068 4.624 4.556 -0.000 0.000 0.269 45 H C -0.225 174.713 175.328 -0.651 0.000 0.988 45 H CA 0.814 56.647 56.048 -0.358 0.000 1.178 45 H CB -0.189 29.344 29.762 -0.382 0.000 1.373 45 H HN 0.724 nan 8.280 nan 0.000 0.588 46 H N -1.404 117.592 119.070 -0.124 0.000 2.439 46 H HA 0.203 4.759 4.556 -0.000 0.000 0.230 46 H C -1.829 173.468 175.328 -0.051 0.000 1.420 46 H CA -1.583 54.431 56.048 -0.057 0.000 1.305 46 H CB 0.917 30.509 29.762 -0.284 0.000 1.667 46 H HN 0.080 nan 8.280 nan 0.000 0.515 47 P HA -0.245 nan 4.420 nan 0.000 0.218 47 P C 1.651 178.988 177.300 0.062 0.000 1.146 47 P CA 1.324 64.457 63.100 0.054 0.000 0.813 47 P CB 0.151 31.882 31.700 0.051 0.000 0.778 48 H N -0.641 118.445 119.070 0.026 0.000 2.457 48 H HA -0.008 4.548 4.556 -0.000 0.000 0.294 48 H C 1.739 177.095 175.328 0.046 0.000 1.064 48 H CA 0.840 56.907 56.048 0.032 0.000 1.330 48 H CB -1.367 28.414 29.762 0.032 0.000 1.395 48 H HN 0.153 nan 8.280 nan 0.000 0.541 49 L N 0.762 121.621 121.223 -0.607 0.000 2.079 49 L HA -0.052 4.288 4.340 -0.000 0.000 0.210 49 L C 1.621 178.421 176.870 -0.116 0.000 1.081 49 L CA 0.975 55.600 54.840 -0.358 0.000 0.752 49 L CB -0.984 40.912 42.059 -0.271 0.000 0.896 49 L HN 0.611 nan 8.230 nan 0.000 0.433 53 V N 1.390 121.322 119.914 0.029 0.000 2.427 53 V HA 0.478 4.598 4.120 -0.000 0.000 0.286 53 V C -0.400 175.747 176.094 0.089 0.000 1.034 53 V CA -0.358 61.974 62.300 0.053 0.000 0.893 53 V CB 1.712 33.553 31.823 0.029 0.000 0.982 53 V HN 0.663 nan 8.190 nan 0.000 0.452 54 S N 3.174 118.933 115.700 0.098 0.000 2.482 54 S HA 0.774 5.244 4.470 -0.000 0.000 0.303 54 S C 0.011 174.636 174.600 0.042 0.000 1.091 54 S CA -0.499 57.743 58.200 0.070 0.000 1.057 54 S CB 1.789 65.019 63.200 0.049 0.000 1.031 54 S HN 1.016 nan 8.310 nan 0.000 0.485 55 A N 3.055 125.877 122.820 0.004 0.000 2.331 55 A HA 0.681 5.001 4.320 -0.000 0.000 0.283 55 A C -0.441 177.013 177.584 -0.216 0.000 1.142 55 A CA -0.526 51.387 52.037 -0.206 0.000 0.812 55 A CB -0.002 18.916 19.000 -0.137 0.000 1.074 55 A HN 0.856 nan 8.150 nan 0.000 0.497 56 L N 3.240 124.278 121.223 -0.309 0.000 2.445 56 L HA 0.260 4.600 4.340 -0.000 0.000 0.252 56 L C 0.800 177.481 176.870 -0.314 0.000 1.105 56 L CA -0.111 54.586 54.840 -0.239 0.000 0.943 56 L CB 0.559 42.507 42.059 -0.186 0.000 1.277 56 L HN 1.037 nan 8.230 nan 0.000 0.465 57 E N -0.046 120.001 120.200 -0.256 0.000 2.250 57 E HA -0.003 4.347 4.350 -0.000 0.000 0.192 57 E C 0.854 177.324 176.600 -0.217 0.000 0.986 57 E CA 0.159 56.421 56.400 -0.230 0.000 0.849 57 E CB 0.270 29.881 29.700 -0.148 0.000 0.797 57 E HN 0.521 nan 8.360 nan 0.000 0.482 58 S N 0.261 115.846 115.700 -0.191 0.000 2.646 58 S HA 0.267 4.737 4.470 -0.000 0.000 0.276 58 S C 0.965 175.438 174.600 -0.212 0.000 1.222 58 S CA -0.949 57.152 58.200 -0.165 0.000 1.014 58 S CB 2.440 65.574 63.200 -0.110 0.000 0.991 58 S HN -0.026 nan 8.310 nan 0.000 0.533 59 R N 1.009 121.404 120.500 -0.175 0.000 2.096 59 R HA -0.048 4.292 4.340 -0.000 0.000 0.235 59 R C 2.272 178.487 176.300 -0.141 0.000 1.127 59 R CA 1.825 57.817 56.100 -0.181 0.000 0.968 59 R CB -1.736 28.489 30.300 -0.123 0.000 0.861 59 R HN 0.880 nan 8.270 nan 0.000 0.440 60 A N 1.115 123.875 122.820 -0.100 0.000 1.883 60 A HA -0.140 4.180 4.320 -0.000 0.000 0.217 60 A C 2.490 180.042 177.584 -0.053 0.000 1.186 60 A CA 1.369 53.368 52.037 -0.063 0.000 0.624 60 A CB -0.679 18.294 19.000 -0.046 0.000 0.822 60 A HN 0.336 nan 8.150 nan 0.000 0.444 61 L N -0.799 120.380 121.223 -0.074 0.000 2.083 61 L HA -0.208 4.132 4.340 -0.000 0.000 0.209 61 L C 2.608 179.463 176.870 -0.025 0.000 1.083 61 L CA 1.680 56.492 54.840 -0.047 0.000 0.752 61 L CB -0.360 41.652 42.059 -0.079 0.000 0.899 61 L HN 0.383 nan 8.230 nan 0.000 0.433 62 K N -0.465 119.853 120.400 -0.137 0.000 2.057 62 K HA -0.154 4.166 4.320 -0.000 0.000 0.207 62 K C 2.046 178.675 176.600 0.049 0.000 1.049 62 K CA 1.061 57.261 56.287 -0.145 0.000 0.931 62 K CB -0.076 32.053 32.500 -0.618 0.000 0.714 62 K HN 0.269 nan 8.250 nan 0.000 0.440 63 E N 0.770 120.962 120.200 -0.013 0.000 2.051 63 E HA -0.185 4.165 4.350 -0.000 0.000 0.192 63 E C 2.156 178.788 176.600 0.053 0.000 0.991 63 E CA 1.255 57.668 56.400 0.021 0.000 0.799 63 E CB -0.205 29.490 29.700 -0.009 0.000 0.748 63 E HN 0.308 nan 8.360 nan 0.000 0.449 64 A N 0.967 123.822 122.820 0.059 0.000 1.908 64 A HA -0.227 4.093 4.320 -0.000 0.000 0.218 64 A C 2.134 179.789 177.584 0.119 0.000 1.181 64 A CA 1.642 53.724 52.037 0.075 0.000 0.627 64 A CB -0.888 18.156 19.000 0.073 0.000 0.818 64 A HN 0.367 nan 8.150 nan 0.000 0.445 65 Y N 0.564 120.882 120.300 0.029 0.000 2.181 65 Y HA -0.143 4.407 4.550 -0.000 0.000 0.288 65 Y C 1.924 177.837 175.900 0.020 0.000 1.146 65 Y CA 1.731 59.844 58.100 0.022 0.000 1.164 65 Y CB -0.341 38.153 38.460 0.056 0.000 0.982 65 Y HN 0.210 nan 8.280 nan 0.000 0.515 66 L N -0.293 120.911 121.223 -0.031 0.000 2.131 66 L HA -0.205 4.135 4.340 -0.000 0.000 0.210 66 L C 2.705 179.498 176.870 -0.128 0.000 1.092 66 L CA 1.167 55.931 54.840 -0.128 0.000 0.759 66 L CB -0.531 41.555 42.059 0.045 0.000 0.903 66 L HN 0.156 nan 8.230 nan 0.000 0.435 67 R N 0.039 120.505 120.500 -0.056 0.000 2.092 67 R HA -0.101 4.239 4.340 -0.000 0.000 0.231 67 R C 2.328 178.598 176.300 -0.049 0.000 1.119 67 R CA 1.357 57.436 56.100 -0.036 0.000 0.970 67 R CB -0.367 29.932 30.300 -0.001 0.000 0.864 67 R HN 0.344 nan 8.270 nan 0.000 0.440 68 A N 1.327 124.112 122.820 -0.058 0.000 1.877 68 A HA -0.123 4.197 4.320 -0.000 0.000 0.216 68 A C 2.297 179.830 177.584 -0.085 0.000 1.186 68 A CA 1.063 53.094 52.037 -0.011 0.000 0.620 68 A CB -0.598 18.467 19.000 0.108 0.000 0.822 68 A HN 0.194 nan 8.150 nan 0.000 0.443 69 L N -0.264 120.797 121.223 -0.271 0.000 2.079 69 L HA -0.082 4.258 4.340 -0.000 0.000 0.210 69 L C 2.012 178.806 176.870 -0.127 0.000 1.081 69 L CA 0.484 55.173 54.840 -0.251 0.000 0.752 69 L CB -1.385 40.442 42.059 -0.386 0.000 0.896 69 L HN 0.493 nan 8.230 nan 0.000 0.433 73 Q N -0.513 119.272 119.800 -0.025 0.000 2.503 73 Q HA -0.134 4.206 4.340 -0.000 0.000 0.267 73 Q C -0.254 175.724 176.000 -0.037 0.000 1.030 73 Q CA 0.670 56.457 55.803 -0.027 0.000 1.041 73 Q CB -2.363 26.364 28.738 -0.017 0.000 1.406 73 Q HN 0.307 nan 8.270 nan 0.000 0.524 74 V N 0.931 120.812 119.914 -0.055 0.000 2.370 74 V HA 0.152 4.272 4.120 -0.000 0.000 0.279 74 V C 1.285 177.331 176.094 -0.081 0.000 1.029 74 V CA 0.043 62.301 62.300 -0.071 0.000 0.870 74 V CB 1.500 33.266 31.823 -0.095 0.000 0.984 74 V HN 0.209 nan 8.190 nan 0.000 0.451 75 E N 2.943 123.103 120.200 -0.068 0.000 2.489 75 E HA 0.473 4.823 4.350 -0.000 0.000 0.204 75 E C 0.380 176.938 176.600 -0.071 0.000 1.006 75 E CA 0.191 56.553 56.400 -0.064 0.000 0.936 75 E CB 1.247 30.919 29.700 -0.046 0.000 1.002 75 E HN 0.784 nan 8.360 nan 0.000 0.488 76 A N 0.468 123.238 122.820 -0.083 0.000 2.556 76 A HA 0.711 5.031 4.320 -0.000 0.000 0.294 76 A C -0.917 176.595 177.584 -0.120 0.000 1.091 76 A CA -0.513 51.468 52.037 -0.092 0.000 0.704 76 A CB 1.845 20.799 19.000 -0.076 0.000 1.300 76 A HN -0.006 nan 8.150 nan 0.000 0.406 80 D N 2.213 122.261 120.400 -0.587 0.000 2.697 80 D HA -0.220 4.420 4.640 -0.000 0.000 0.238 80 D C -0.287 175.899 176.300 -0.190 0.000 1.152 80 D CA 1.004 54.787 54.000 -0.362 0.000 0.666 80 D CB -0.588 40.172 40.800 -0.066 0.000 1.037 80 D HN 0.720 nan 8.370 nan 0.000 0.423 81 Y N 1.421 121.466 120.300 -0.425 0.000 2.597 81 Y HA 0.231 4.781 4.550 -0.000 0.000 0.336 81 Y C 1.121 177.213 175.900 0.321 0.000 1.216 81 Y CA 0.463 58.531 58.100 -0.054 0.000 1.463 81 Y CB 0.538 38.932 38.460 -0.110 0.000 1.303 81 Y HN 0.324 nan 8.280 nan 0.000 0.576 82 R N 3.927 124.044 120.500 -0.639 0.000 3.112 82 R HA 0.250 4.590 4.340 -0.000 0.000 0.271 82 R C -3.043 172.995 176.300 -0.437 0.000 1.008 82 R CA -1.370 54.574 56.100 -0.259 0.000 0.903 82 R CB 0.349 30.685 30.300 0.059 0.000 1.267 82 R HN 0.317 nan 8.270 nan 0.000 0.514 83 P HA -0.087 nan 4.420 nan 0.000 0.214 83 P C 1.395 178.635 177.300 -0.100 0.000 1.163 83 P CA 2.060 65.091 63.100 -0.115 0.000 0.883 83 P CB -0.116 31.577 31.700 -0.011 0.000 0.788 84 G N -0.456 108.308 108.800 -0.060 0.000 2.532 84 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.222 84 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.222 84 G C 0.620 175.480 174.900 -0.067 0.000 1.102 84 G CA 1.278 46.354 45.100 -0.039 0.000 0.742 84 G HN 0.426 nan 8.290 nan 0.000 0.577 85 T N -1.600 112.857 114.554 -0.162 0.000 2.795 85 T HA 0.153 4.503 4.350 -0.000 0.000 0.314 85 T C 1.527 176.068 174.700 -0.264 0.000 1.069 85 T CA 0.442 62.348 62.100 -0.323 0.000 1.071 85 T CB 0.633 69.218 68.868 -0.471 0.000 0.988 85 T HN 0.495 nan 8.240 nan 0.000 0.543 86 H N 1.273 120.328 119.070 -0.024 0.000 2.329 86 H HA 0.287 4.843 4.556 -0.000 0.000 0.306 86 H C 1.031 176.352 175.328 -0.012 0.000 1.062 86 H CA 0.309 56.349 56.048 -0.014 0.000 1.364 86 H CB 0.017 29.773 29.762 -0.010 0.000 1.409 86 H HN 0.479 nan 8.280 nan 0.000 0.519 87 R N -0.023 120.399 120.500 -0.129 0.000 2.987 87 R HA 0.698 5.038 4.340 -0.000 0.000 0.248 87 R C -0.930 175.303 176.300 -0.113 0.000 1.264 87 R CA -0.770 55.310 56.100 -0.034 0.000 1.026 87 R CB 1.878 32.228 30.300 0.084 0.000 1.286 87 R HN 0.248 nan 8.270 nan 0.000 0.483 88 A N 0.953 123.752 122.820 -0.035 0.000 2.301 88 A HA 0.309 4.629 4.320 -0.000 0.000 0.312 88 A C -0.723 176.840 177.584 -0.034 0.000 1.182 88 A CA -0.442 51.581 52.037 -0.023 0.000 0.826 88 A CB 0.710 19.731 19.000 0.034 0.000 1.134 88 A HN 0.558 nan 8.150 nan 0.000 0.501 89 Q N 1.394 121.158 119.800 -0.060 0.000 2.398 89 Q HA 0.466 4.806 4.340 -0.000 0.000 0.251 89 Q C -1.168 174.778 176.000 -0.091 0.000 0.999 89 Q CA -0.310 55.451 55.803 -0.071 0.000 0.874 89 Q CB 1.631 30.312 28.738 -0.096 0.000 1.215 89 Q HN 0.478 nan 8.270 nan 0.000 0.470 90 V N 1.847 121.718 119.914 -0.073 0.000 2.384 90 V HA 0.654 4.774 4.120 -0.000 0.000 0.287 90 V C -0.331 175.710 176.094 -0.089 0.000 1.020 90 V CA -0.757 61.491 62.300 -0.087 0.000 0.850 90 V CB 1.502 33.288 31.823 -0.062 0.000 0.987 90 V HN 0.753 nan 8.190 nan 0.000 0.436 91 A N 5.672 128.420 122.820 -0.119 0.000 2.288 91 A HA 0.708 5.028 4.320 -0.000 0.000 0.320 91 A C 0.085 177.611 177.584 -0.097 0.000 1.217 91 A CA -0.762 51.209 52.037 -0.109 0.000 0.840 91 A CB 0.655 19.564 19.000 -0.153 0.000 1.179 91 A HN 0.676 nan 8.150 nan 0.000 0.504 92 R N 2.360 122.820 120.500 -0.066 0.000 2.489 92 R HA 0.061 4.401 4.340 -0.000 0.000 0.287 92 R C 1.132 177.400 176.300 -0.053 0.000 1.053 92 R CA -0.033 56.035 56.100 -0.054 0.000 1.036 92 R CB 0.817 31.096 30.300 -0.035 0.000 0.966 92 R HN 0.583 nan 8.270 nan 0.000 0.432 93 V N 4.224 124.102 119.914 -0.060 0.000 2.469 93 V HA -0.286 3.834 4.120 -0.000 0.000 0.251 93 V C 2.550 178.632 176.094 -0.022 0.000 1.064 93 V CA 1.971 64.238 62.300 -0.054 0.000 1.066 93 V CB -0.465 31.315 31.823 -0.073 0.000 0.667 93 V HN 0.731 nan 8.190 nan 0.000 0.461 94 K N -0.057 120.330 120.400 -0.021 0.000 2.103 94 K HA -0.239 4.081 4.320 -0.000 0.000 0.207 94 K C 1.691 178.295 176.600 0.005 0.000 1.048 94 K CA 1.999 58.281 56.287 -0.008 0.000 0.930 94 K CB -0.165 32.328 32.500 -0.011 0.000 0.716 94 K HN 0.485 nan 8.250 nan 0.000 0.444 95 D N 0.681 121.083 120.400 0.003 0.000 2.194 95 D HA -0.076 4.564 4.640 -0.000 0.000 0.204 95 D C 1.973 178.299 176.300 0.044 0.000 0.964 95 D CA 0.654 54.663 54.000 0.016 0.000 0.846 95 D CB -0.001 40.801 40.800 0.003 0.000 0.962 95 D HN 0.250 nan 8.370 nan 0.000 0.490 96 L N 0.472 121.724 121.223 0.048 0.000 2.265 96 L HA -0.087 4.253 4.340 -0.000 0.000 0.215 96 L C 2.408 179.386 176.870 0.180 0.000 1.117 96 L CA 0.377 55.295 54.840 0.131 0.000 0.782 96 L CB -0.166 41.945 42.059 0.086 0.000 0.914 96 L HN 0.019 nan 8.230 nan 0.000 0.441 97 L N -0.620 120.663 121.223 0.099 0.000 2.109 97 L HA -0.172 4.168 4.340 -0.000 0.000 0.207 97 L C 2.460 179.367 176.870 0.061 0.000 1.086 97 L CA 1.199 56.085 54.840 0.077 0.000 0.760 97 L CB -0.237 41.846 42.059 0.039 0.000 0.910 97 L HN 0.268 nan 8.230 nan 0.000 0.437 98 E N -0.475 119.756 120.200 0.052 0.000 2.152 98 E HA -0.241 4.109 4.350 -0.000 0.000 0.192 98 E C 1.927 178.556 176.600 0.048 0.000 0.983 98 E CA 0.824 57.247 56.400 0.039 0.000 0.818 98 E CB 0.078 29.796 29.700 0.029 0.000 0.758 98 E HN 0.449 nan 8.360 nan 0.000 0.467 99 E N 0.668 120.916 120.200 0.079 0.000 2.072 99 E HA -0.126 4.224 4.350 -0.000 0.000 0.190 99 E C 2.104 178.746 176.600 0.070 0.000 0.982 99 E CA 0.622 57.077 56.400 0.091 0.000 0.803 99 E CB 0.283 30.073 29.700 0.150 0.000 0.755 99 E HN 0.021 nan 8.360 nan 0.000 0.453 100 V N 1.374 121.338 119.914 0.083 0.000 2.594 100 V HA -0.216 3.904 4.120 -0.000 0.000 0.253 100 V C 2.281 178.358 176.094 -0.029 0.000 1.069 100 V CA 1.538 63.830 62.300 -0.013 0.000 1.082 100 V CB -0.523 31.298 31.823 -0.003 0.000 0.680 100 V HN 0.238 nan 8.190 nan 0.000 0.469 101 R N -0.304 120.197 120.500 0.001 0.000 2.328 101 R HA -0.006 4.334 4.340 -0.000 0.000 0.207 101 R C 1.765 178.058 176.300 -0.012 0.000 1.056 101 R CA 0.689 56.785 56.100 -0.007 0.000 1.016 101 R CB -0.048 30.254 30.300 0.004 0.000 0.872 101 R HN 0.494 nan 8.270 nan 0.000 0.471 102 R N -1.005 119.489 120.500 -0.011 0.000 2.472 102 R HA 0.262 4.602 4.340 -0.000 0.000 0.279 102 R C -0.024 176.260 176.300 -0.027 0.000 0.953 102 R CA -0.211 55.881 56.100 -0.012 0.000 1.088 102 R CB 1.314 31.616 30.300 0.003 0.000 1.197 102 R HN -0.009 nan 8.270 nan 0.000 0.536 103 A N 0.000 122.789 122.820 -0.052 0.000 2.254 103 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 103 A CA 0.000 51.989 52.037 -0.080 0.000 0.836 103 A CB 0.000 18.914 19.000 -0.144 0.000 0.831 103 A HN 0.000 nan 8.150 nan 0.000 0.486