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_A DATA FIRST_RESID 5 DATA SEQUENCE LSGTWYVLEG DPGEHLVVEA LGERLSGIWT SRELAEAFLA HHPHLGXRVS DATA SEQUENCE ALESRALKEA YLRALGXLQV EAVXVDYRPG THRAQVARVK DLLEEVR 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 0.000 177.067 176.870 0.328 0.000 1.165 5 L CA 0.000 55.010 54.840 0.284 0.000 0.813 5 L CB 0.000 42.237 42.059 0.297 0.000 0.961 6 S N -0.033 115.763 115.700 0.160 0.000 2.382 6 S HA -0.016 4.454 4.470 -0.000 0.000 0.228 6 S C 1.369 175.990 174.600 0.034 0.000 1.027 6 S CA 0.981 59.226 58.200 0.075 0.000 0.991 6 S CB -0.529 62.699 63.200 0.048 0.000 0.823 6 S HN 0.384 nan 8.310 nan 0.000 0.469 7 G N 1.140 109.990 108.800 0.083 0.000 2.486 7 G HA2 0.411 4.371 3.960 -0.000 0.000 0.272 7 G HA3 0.411 4.371 3.960 -0.000 0.000 0.272 7 G C -0.257 174.641 174.900 -0.002 0.000 1.426 7 G CA -0.374 44.755 45.100 0.049 0.000 1.058 7 G HN 0.318 nan 8.290 nan 0.000 0.531 8 T N 0.401 114.940 114.554 -0.024 0.000 2.926 8 T HA 0.185 4.535 4.350 -0.000 0.000 0.307 8 T C -0.837 173.803 174.700 -0.099 0.000 1.059 8 T CA 0.448 62.440 62.100 -0.181 0.000 1.122 8 T CB 0.427 69.132 68.868 -0.273 0.000 0.972 8 T HN 0.275 nan 8.240 nan 0.000 0.545 9 W N 2.411 123.451 121.300 -0.434 0.000 2.469 9 W HA 0.458 5.118 4.660 -0.000 0.000 0.320 9 W C -0.914 175.262 176.519 -0.571 0.000 1.086 9 W CA -1.466 55.651 57.345 -0.380 0.000 1.211 9 W CB 0.155 29.437 29.460 -0.297 0.000 1.298 9 W HN 0.575 nan 8.180 nan 0.000 0.525 10 Y N 2.608 123.029 120.300 0.200 0.000 2.328 10 Y HA 0.478 5.028 4.550 -0.000 0.000 0.337 10 Y C 0.519 176.520 175.900 0.169 0.000 0.966 10 Y CA -1.031 57.160 58.100 0.151 0.000 1.136 10 Y CB 1.109 39.664 38.460 0.158 0.000 1.170 10 Y HN 0.194 nan 8.280 nan 0.000 0.470 11 V N 1.493 121.515 119.914 0.179 0.000 3.158 11 V HA 0.688 4.808 4.120 -0.000 0.000 0.311 11 V C -1.070 175.156 176.094 0.221 0.000 1.181 11 V CA -1.397 60.998 62.300 0.159 0.000 1.054 11 V CB 2.184 33.888 31.823 -0.198 0.000 1.085 11 V HN 0.613 nan 8.190 nan 0.000 0.446 12 L N 1.312 122.711 121.223 0.293 0.000 2.322 12 L HA 0.709 5.049 4.340 -0.000 0.000 0.279 12 L C -0.067 177.001 176.870 0.329 0.000 1.036 12 L CA -0.302 54.695 54.840 0.262 0.000 0.807 12 L CB 1.537 43.755 42.059 0.265 0.000 1.226 12 L HN 0.780 nan 8.230 nan 0.000 0.433 13 E N 0.918 121.249 120.200 0.218 0.000 2.317 13 E HA 0.555 4.905 4.350 -0.000 0.000 0.270 13 E C -0.265 176.382 176.600 0.079 0.000 0.885 13 E CA -0.513 55.983 56.400 0.160 0.000 0.760 13 E CB 2.740 32.526 29.700 0.144 0.000 1.227 13 E HN 0.746 nan 8.360 nan 0.000 0.434 14 G N 1.707 110.516 108.800 0.015 0.000 3.088 14 G HA2 0.122 4.082 3.960 -0.000 0.000 0.197 14 G HA3 0.122 4.082 3.960 -0.000 0.000 0.197 14 G C -0.364 174.530 174.900 -0.010 0.000 1.611 14 G CA -0.224 44.885 45.100 0.015 0.000 0.771 14 G HN 0.411 nan 8.290 nan 0.000 0.789 15 D N 1.810 122.195 120.400 -0.025 0.000 2.360 15 D HA 0.341 4.981 4.640 -0.000 0.000 0.242 15 D C -2.249 174.014 176.300 -0.061 0.000 1.184 15 D CA -0.741 53.242 54.000 -0.028 0.000 0.930 15 D CB 0.823 41.610 40.800 -0.022 0.000 1.161 15 D HN -0.116 nan 8.370 nan 0.000 0.447 16 P HA 0.071 nan 4.420 nan 0.000 0.262 16 P C 0.858 178.103 177.300 -0.093 0.000 1.182 16 P CA 0.710 63.781 63.100 -0.048 0.000 0.761 16 P CB 0.502 32.195 31.700 -0.013 0.000 0.795 17 G N 2.171 110.882 108.800 -0.149 0.000 2.328 17 G HA2 -0.323 3.637 3.960 -0.000 0.000 0.256 17 G HA3 -0.323 3.637 3.960 -0.000 0.000 0.256 17 G C 0.306 174.962 174.900 -0.406 0.000 1.014 17 G CA 0.138 45.132 45.100 -0.177 0.000 0.620 17 G HN 0.641 nan 8.290 nan 0.000 0.530 18 E N 1.255 121.248 120.200 -0.346 0.000 2.217 18 E HA 0.478 4.828 4.350 -0.000 0.000 0.279 18 E C 0.173 176.531 176.600 -0.403 0.000 1.068 18 E CA -0.373 55.871 56.400 -0.260 0.000 0.882 18 E CB 0.154 29.790 29.700 -0.107 0.000 1.039 18 E HN 0.673 nan 8.360 nan 0.000 0.418 19 H N 1.865 120.973 119.070 0.064 0.000 2.812 19 H HA 0.344 4.900 4.556 -0.000 0.000 0.355 19 H C -0.932 174.445 175.328 0.082 0.000 1.207 19 H CA -1.018 55.091 56.048 0.102 0.000 1.217 19 H CB 1.032 30.861 29.762 0.112 0.000 1.874 19 H HN 0.362 nan 8.280 nan 0.000 0.581 20 L N 2.014 123.378 121.223 0.235 0.000 2.325 20 L HA 0.285 4.625 4.340 -0.000 0.000 0.284 20 L C -1.166 175.766 176.870 0.104 0.000 1.089 20 L CA 0.004 54.939 54.840 0.158 0.000 0.836 20 L CB -0.170 42.005 42.059 0.192 0.000 1.184 20 L HN 0.336 nan 8.230 nan 0.000 0.444 21 V N 5.763 125.720 119.914 0.071 0.000 2.513 21 V HA 0.577 4.697 4.120 -0.000 0.000 0.299 21 V C -0.438 175.666 176.094 0.015 0.000 1.035 21 V CA -0.680 61.637 62.300 0.027 0.000 0.889 21 V CB 1.985 33.821 31.823 0.021 0.000 0.988 21 V HN 0.501 nan 8.190 nan 0.000 0.440 22 V N 4.243 124.148 119.914 -0.015 0.000 2.735 22 V HA 0.562 4.682 4.120 -0.000 0.000 0.310 22 V C -0.459 175.620 176.094 -0.024 0.000 1.061 22 V CA -0.373 61.919 62.300 -0.014 0.000 0.913 22 V CB 2.192 33.996 31.823 -0.032 0.000 1.005 22 V HN 1.003 nan 8.190 nan 0.000 0.428 23 E N 4.720 124.913 120.200 -0.011 0.000 2.081 23 E HA 0.722 5.072 4.350 -0.000 0.000 0.276 23 E C -0.388 176.205 176.600 -0.013 0.000 0.950 23 E CA -0.105 56.286 56.400 -0.014 0.000 0.776 23 E CB 1.629 31.326 29.700 -0.006 0.000 1.094 23 E HN 0.956 nan 8.360 nan 0.000 0.402 24 A N 3.125 125.932 122.820 -0.022 0.000 2.599 24 A HA 0.680 5.000 4.320 -0.000 0.000 0.290 24 A C -0.462 177.109 177.584 -0.022 0.000 1.101 24 A CA -0.670 51.356 52.037 -0.018 0.000 0.674 24 A CB 0.589 19.577 19.000 -0.021 0.000 1.277 24 A HN 0.618 nan 8.150 nan 0.000 0.419 25 L N -1.440 119.774 121.223 -0.015 0.000 7.544 25 L HA -0.305 4.035 4.340 -0.000 0.000 0.055 25 L C 1.537 178.397 176.870 -0.016 0.000 1.403 25 L CA 0.966 55.797 54.840 -0.016 0.000 1.513 25 L CB -1.237 40.808 42.059 -0.024 0.000 2.856 25 L HN 1.297 nan 8.230 nan 0.000 1.159 26 G N -0.979 107.809 108.800 -0.019 0.000 2.939 26 G HA2 0.336 4.296 3.960 -0.000 0.000 0.210 26 G HA3 0.336 4.296 3.960 -0.000 0.000 0.210 26 G C 0.173 175.061 174.900 -0.019 0.000 1.160 26 G CA 1.146 46.236 45.100 -0.017 0.000 0.770 26 G HN 0.686 nan 8.290 nan 0.000 0.543 27 E N -0.877 119.308 120.200 -0.025 0.000 2.359 27 E HA 0.632 4.982 4.350 -0.000 0.000 0.223 27 E C -0.641 175.939 176.600 -0.033 0.000 0.877 27 E CA -1.059 55.325 56.400 -0.028 0.000 0.887 27 E CB 0.698 30.379 29.700 -0.031 0.000 1.890 27 E HN -0.033 nan 8.360 nan 0.000 0.419 28 R N 0.023 120.501 120.500 -0.036 0.000 2.312 28 R HA 0.687 5.027 4.340 -0.000 0.000 0.311 28 R C -0.649 175.617 176.300 -0.057 0.000 1.004 28 R CA -0.422 55.654 56.100 -0.039 0.000 0.902 28 R CB 0.547 30.828 30.300 -0.032 0.000 1.073 28 R HN 0.338 nan 8.270 nan 0.000 0.457 29 L N 0.421 121.604 121.223 -0.067 0.000 2.393 29 L HA 0.567 4.907 4.340 -0.000 0.000 0.260 29 L C -0.177 176.632 176.870 -0.101 0.000 1.002 29 L CA -0.629 54.153 54.840 -0.097 0.000 0.818 29 L CB 2.192 44.179 42.059 -0.121 0.000 1.369 29 L HN 0.552 nan 8.230 nan 0.000 0.412 30 S N -0.536 115.086 115.700 -0.130 0.000 2.874 30 S HA 0.927 5.397 4.470 -0.000 0.000 0.318 30 S C -0.873 173.594 174.600 -0.221 0.000 1.109 30 S CA -0.116 58.016 58.200 -0.114 0.000 0.878 30 S CB 1.997 65.156 63.200 -0.068 0.000 1.307 30 S HN 0.842 nan 8.310 nan 0.000 0.592 31 G N 0.512 109.174 108.800 -0.229 0.000 2.638 31 G HA2 0.716 4.675 3.960 -0.000 0.000 0.302 31 G HA3 0.716 4.675 3.960 -0.000 0.000 0.302 31 G C -1.793 172.769 174.900 -0.563 0.000 1.365 31 G CA -0.452 44.305 45.100 -0.572 0.000 0.987 31 G HN 0.642 nan 8.290 nan 0.000 0.495 32 I N 1.068 121.140 120.570 -0.830 0.000 2.582 32 I HA 0.465 4.635 4.170 -0.000 0.000 0.292 32 I C -0.822 174.868 176.117 -0.711 0.000 1.066 32 I CA -0.822 60.114 61.300 -0.607 0.000 1.053 32 I CB 2.463 40.036 38.000 -0.711 0.000 1.241 32 I HN 0.340 nan 8.210 nan 0.000 0.421 33 W N 4.043 125.267 121.300 -0.126 0.000 2.689 33 W HA 0.308 4.968 4.660 -0.000 0.000 0.340 33 W C 0.527 177.131 176.519 0.142 0.000 1.060 33 W CA -0.521 56.823 57.345 -0.002 0.000 1.218 33 W CB 2.163 31.649 29.460 0.044 0.000 1.410 33 W HN 0.453 nan 8.180 nan 0.000 0.528 34 T N 0.737 115.480 114.554 0.315 0.000 3.051 34 T HA -0.063 4.287 4.350 -0.000 0.000 0.255 34 T C 0.656 175.605 174.700 0.415 0.000 1.085 34 T CA 0.811 63.108 62.100 0.327 0.000 1.109 34 T CB 0.280 69.250 68.868 0.170 0.000 0.921 34 T HN 0.233 nan 8.240 nan 0.000 0.488 35 S N 0.500 116.359 115.700 0.264 0.000 2.473 35 S HA 0.424 4.894 4.470 -0.000 0.000 0.307 35 S C 0.837 175.203 174.600 -0.389 0.000 1.094 35 S CA -0.874 57.311 58.200 -0.026 0.000 1.070 35 S CB 1.452 64.666 63.200 0.023 0.000 1.019 35 S HN 0.205 nan 8.310 nan 0.000 0.480 36 R N 1.903 121.846 120.500 -0.929 0.000 2.152 36 R HA -0.096 4.244 4.340 -0.000 0.000 0.232 36 R C 1.796 177.856 176.300 -0.400 0.000 1.117 36 R CA 1.764 57.300 56.100 -0.939 0.000 0.981 36 R CB -0.164 29.646 30.300 -0.818 0.000 0.870 36 R HN 0.796 nan 8.270 nan 0.000 0.451 37 E N 0.843 120.882 120.200 -0.269 0.000 2.051 37 E HA -0.175 4.175 4.350 -0.000 0.000 0.192 37 E C 1.832 178.347 176.600 -0.142 0.000 0.991 37 E CA 1.501 57.807 56.400 -0.158 0.000 0.799 37 E CB -0.365 29.279 29.700 -0.092 0.000 0.748 37 E HN 0.370 nan 8.360 nan 0.000 0.449 38 L N -0.045 121.114 121.223 -0.107 0.000 2.056 38 L HA -0.071 4.269 4.340 -0.000 0.000 0.207 38 L C 2.587 179.202 176.870 -0.426 0.000 1.078 38 L CA 1.037 55.830 54.840 -0.079 0.000 0.749 38 L CB -0.664 41.506 42.059 0.185 0.000 0.901 38 L HN 0.261 nan 8.230 nan 0.000 0.433 39 A N 0.096 122.545 122.820 -0.619 0.000 1.877 39 A HA -0.215 4.105 4.320 -0.000 0.000 0.216 39 A C 2.150 179.435 177.584 -0.499 0.000 1.186 39 A CA 1.631 53.098 52.037 -0.950 0.000 0.620 39 A CB -0.431 18.305 19.000 -0.440 0.000 0.822 39 A HN 0.436 nan 8.150 nan 0.000 0.443 40 E N -0.391 119.628 120.200 -0.301 0.000 2.204 40 E HA -0.037 4.313 4.350 -0.000 0.000 0.194 40 E C 2.206 178.688 176.600 -0.196 0.000 0.989 40 E CA 0.727 57.006 56.400 -0.201 0.000 0.824 40 E CB -0.217 29.386 29.700 -0.162 0.000 0.756 40 E HN 0.627 nan 8.360 nan 0.000 0.477 41 A N 0.848 123.558 122.820 -0.183 0.000 1.929 41 A HA -0.138 4.182 4.320 -0.000 0.000 0.216 41 A C 1.911 179.411 177.584 -0.139 0.000 1.176 41 A CA 0.717 52.650 52.037 -0.172 0.000 0.628 41 A CB -0.565 18.410 19.000 -0.041 0.000 0.816 41 A HN 0.332 nan 8.150 nan 0.000 0.444 42 F N 0.210 120.041 119.950 -0.199 0.000 2.146 42 F HA -0.121 4.406 4.527 -0.000 0.000 0.298 42 F C 1.818 177.626 175.800 0.013 0.000 1.096 42 F CA 1.691 59.669 58.000 -0.038 0.000 1.275 42 F CB -0.203 38.612 39.000 -0.307 0.000 1.008 42 F HN 0.203 nan 8.300 nan 0.000 0.480 43 L N 1.116 122.327 121.223 -0.021 0.000 2.046 43 L HA -0.048 4.292 4.340 -0.000 0.000 0.208 43 L C 2.435 179.214 176.870 -0.152 0.000 1.077 43 L CA 2.062 56.870 54.840 -0.053 0.000 0.747 43 L CB -1.444 40.587 42.059 -0.046 0.000 0.896 43 L HN 0.179 nan 8.230 nan 0.000 0.432 44 A N -1.469 121.203 122.820 -0.248 0.000 2.024 44 A HA -0.246 4.074 4.320 -0.000 0.000 0.220 44 A C 1.905 179.271 177.584 -0.364 0.000 1.164 44 A CA 1.929 53.769 52.037 -0.329 0.000 0.643 44 A CB -1.049 17.697 19.000 -0.424 0.000 0.806 44 A HN 0.760 nan 8.150 nan 0.000 0.451 45 H N -2.620 116.343 119.070 -0.180 0.000 2.539 45 H HA 0.149 4.705 4.556 -0.000 0.000 0.269 45 H C -0.365 174.591 175.328 -0.619 0.000 0.980 45 H CA 0.162 56.022 56.048 -0.314 0.000 1.152 45 H CB 0.205 29.802 29.762 -0.275 0.000 1.407 45 H HN 0.615 nan 8.280 nan 0.000 0.564 46 H N 0.093 118.990 119.070 -0.288 0.000 2.348 46 H HA 0.242 4.798 4.556 -0.000 0.000 0.232 46 H C -2.511 172.688 175.328 -0.214 0.000 1.419 46 H CA -1.993 53.892 56.048 -0.272 0.000 1.416 46 H CB 0.514 30.019 29.762 -0.429 0.000 1.510 46 H HN 0.242 nan 8.280 nan 0.000 0.507 47 P HA 0.217 nan 4.420 nan 0.000 0.280 47 P C -0.294 176.753 177.300 -0.421 0.000 1.272 47 P CA -0.495 62.333 63.100 -0.453 0.000 0.819 47 P CB 0.886 32.117 31.700 -0.782 0.000 1.122 48 H N -2.238 116.835 119.070 0.006 0.000 3.211 48 H HA -0.131 4.424 4.556 -0.000 0.000 0.240 48 H C 0.234 175.579 175.328 0.029 0.000 1.148 48 H CA 0.195 56.251 56.048 0.013 0.000 1.160 48 H CB -2.423 27.342 29.762 0.005 0.000 1.232 48 H HN 0.197 nan 8.280 nan 0.000 0.321 49 L N 0.163 121.443 121.223 0.094 0.000 2.728 49 L HA 0.344 4.684 4.340 -0.000 0.000 0.238 49 L C 1.607 178.523 176.870 0.076 0.000 1.143 49 L CA 0.234 55.132 54.840 0.096 0.000 0.937 49 L CB 0.528 42.655 42.059 0.113 0.000 1.225 49 L HN 0.553 nan 8.230 nan 0.000 0.507 53 V N 1.914 121.859 119.914 0.052 0.000 2.509 53 V HA 0.558 4.678 4.120 -0.000 0.000 0.284 53 V C -0.084 176.072 176.094 0.103 0.000 1.047 53 V CA -0.002 62.343 62.300 0.075 0.000 0.952 53 V CB 1.486 33.329 31.823 0.034 0.000 0.988 53 V HN 0.882 nan 8.190 nan 0.000 0.469 54 S N 3.294 119.073 115.700 0.132 0.000 2.541 54 S HA 0.878 5.348 4.470 -0.000 0.000 0.280 54 S C -0.591 174.068 174.600 0.100 0.000 1.112 54 S CA -0.598 57.669 58.200 0.111 0.000 0.925 54 S CB 1.997 65.255 63.200 0.096 0.000 1.067 54 S HN 1.158 nan 8.310 nan 0.000 0.479 55 A N 2.764 125.619 122.820 0.059 0.000 2.292 55 A HA 0.730 5.050 4.320 -0.000 0.000 0.319 55 A C -0.417 177.093 177.584 -0.123 0.000 1.206 55 A CA -0.850 51.135 52.037 -0.088 0.000 0.835 55 A CB 0.246 19.217 19.000 -0.049 0.000 1.164 55 A HN 0.895 nan 8.150 nan 0.000 0.505 56 L N 3.079 124.183 121.223 -0.200 0.000 2.283 56 L HA 0.331 4.670 4.340 -0.000 0.000 0.281 56 L C 0.169 176.893 176.870 -0.242 0.000 1.033 56 L CA -0.223 54.514 54.840 -0.172 0.000 0.848 56 L CB 1.030 42.998 42.059 -0.153 0.000 1.226 56 L HN 0.887 nan 8.230 nan 0.000 0.429 57 E N 0.428 120.516 120.200 -0.187 0.000 2.166 57 E HA 0.047 4.397 4.350 -0.000 0.000 0.192 57 E C 0.542 177.025 176.600 -0.194 0.000 0.967 57 E CA 0.216 56.505 56.400 -0.185 0.000 0.840 57 E CB 0.321 29.952 29.700 -0.114 0.000 0.795 57 E HN 0.439 nan 8.360 nan 0.000 0.470 58 S N 0.556 116.160 115.700 -0.161 0.000 2.585 58 S HA 0.120 4.590 4.470 -0.000 0.000 0.273 58 S C 0.972 175.449 174.600 -0.206 0.000 1.339 58 S CA -0.274 57.837 58.200 -0.148 0.000 1.028 58 S CB 0.975 64.117 63.200 -0.097 0.000 0.906 58 S HN 0.131 nan 8.310 nan 0.000 0.528 59 R N 1.062 121.455 120.500 -0.178 0.000 2.148 59 R HA -0.010 4.330 4.340 -0.000 0.000 0.223 59 R C 2.005 178.214 176.300 -0.152 0.000 1.088 59 R CA 1.029 57.008 56.100 -0.201 0.000 0.985 59 R CB -0.314 29.901 30.300 -0.142 0.000 0.880 59 R HN 0.717 nan 8.270 nan 0.000 0.451 60 A N 0.048 122.806 122.820 -0.104 0.000 2.072 60 A HA -0.041 4.279 4.320 -0.000 0.000 0.216 60 A C 1.723 179.279 177.584 -0.047 0.000 1.156 60 A CA 0.593 52.593 52.037 -0.062 0.000 0.701 60 A CB -0.020 18.954 19.000 -0.043 0.000 0.816 60 A HN 0.185 nan 8.150 nan 0.000 0.458 61 L N -0.316 120.865 121.223 -0.071 0.000 2.209 61 L HA 0.056 4.396 4.340 -0.000 0.000 0.207 61 L C 2.154 179.012 176.870 -0.019 0.000 1.094 61 L CA 1.614 56.433 54.840 -0.035 0.000 0.790 61 L CB -0.445 41.579 42.059 -0.058 0.000 0.932 61 L HN 0.292 nan 8.230 nan 0.000 0.447 62 K N -0.647 119.668 120.400 -0.141 0.000 2.057 62 K HA -0.139 4.181 4.320 -0.000 0.000 0.206 62 K C 1.913 178.548 176.600 0.058 0.000 1.050 62 K CA 1.266 57.451 56.287 -0.170 0.000 0.935 62 K CB -0.023 32.031 32.500 -0.744 0.000 0.715 62 K HN 0.359 nan 8.250 nan 0.000 0.439 63 E N 0.674 120.869 120.200 -0.008 0.000 2.031 63 E HA -0.190 4.160 4.350 -0.000 0.000 0.193 63 E C 2.102 178.745 176.600 0.072 0.000 0.994 63 E CA 1.121 57.542 56.400 0.036 0.000 0.800 63 E CB -0.144 29.554 29.700 -0.003 0.000 0.752 63 E HN 0.314 nan 8.360 nan 0.000 0.447 64 A N 0.769 123.631 122.820 0.070 0.000 1.978 64 A HA -0.233 4.087 4.320 -0.000 0.000 0.220 64 A C 2.028 179.685 177.584 0.122 0.000 1.170 64 A CA 1.534 53.620 52.037 0.081 0.000 0.636 64 A CB -0.738 18.308 19.000 0.077 0.000 0.810 64 A HN 0.446 nan 8.150 nan 0.000 0.448 65 Y N 0.372 120.699 120.300 0.045 0.000 2.163 65 Y HA -0.096 4.454 4.550 -0.000 0.000 0.288 65 Y C 1.878 177.783 175.900 0.008 0.000 1.136 65 Y CA 1.834 59.953 58.100 0.032 0.000 1.147 65 Y CB -0.299 38.194 38.460 0.056 0.000 0.987 65 Y HN 0.197 nan 8.280 nan 0.000 0.509 66 L N -0.053 121.185 121.223 0.025 0.000 2.141 66 L HA -0.159 4.181 4.340 -0.000 0.000 0.209 66 L C 2.545 179.358 176.870 -0.094 0.000 1.094 66 L CA 1.208 56.006 54.840 -0.070 0.000 0.763 66 L CB -0.477 41.658 42.059 0.128 0.000 0.908 66 L HN 0.149 nan 8.230 nan 0.000 0.437 67 R N 0.015 120.494 120.500 -0.036 0.000 2.092 67 R HA -0.066 4.273 4.340 -0.000 0.000 0.231 67 R C 2.441 178.715 176.300 -0.044 0.000 1.119 67 R CA 1.157 57.240 56.100 -0.027 0.000 0.970 67 R CB -0.403 29.898 30.300 0.000 0.000 0.864 67 R HN 0.330 nan 8.270 nan 0.000 0.440 68 A N 1.475 124.262 122.820 -0.055 0.000 1.898 68 A HA -0.101 4.218 4.320 -0.000 0.000 0.216 68 A C 2.193 179.738 177.584 -0.066 0.000 1.181 68 A CA 1.022 53.045 52.037 -0.022 0.000 0.620 68 A CB -0.474 18.567 19.000 0.069 0.000 0.819 68 A HN 0.147 nan 8.150 nan 0.000 0.442 69 L N -0.310 120.796 121.223 -0.195 0.000 2.046 69 L HA -0.048 4.292 4.340 -0.000 0.000 0.208 69 L C 2.047 178.851 176.870 -0.110 0.000 1.077 69 L CA 0.424 55.145 54.840 -0.198 0.000 0.747 69 L CB -1.205 40.641 42.059 -0.354 0.000 0.896 69 L HN 0.499 nan 8.230 nan 0.000 0.432 73 Q N 0.424 120.208 119.800 -0.027 0.000 2.468 73 Q HA -0.142 4.198 4.340 -0.000 0.000 0.289 73 Q C -0.353 175.626 176.000 -0.036 0.000 1.299 73 Q CA 0.604 56.391 55.803 -0.028 0.000 0.838 73 Q CB -1.946 26.781 28.738 -0.020 0.000 1.195 73 Q HN 0.295 nan 8.270 nan 0.000 0.456 74 V N 0.745 120.629 119.914 -0.050 0.000 2.318 74 V HA 0.116 4.236 4.120 -0.000 0.000 0.271 74 V C 1.403 177.456 176.094 -0.069 0.000 1.030 74 V CA -0.100 62.162 62.300 -0.064 0.000 0.844 74 V CB 1.424 33.195 31.823 -0.085 0.000 1.015 74 V HN 0.236 nan 8.190 nan 0.000 0.460 75 E N 3.244 123.408 120.200 -0.059 0.000 2.442 75 E HA 0.374 4.724 4.350 -0.000 0.000 0.195 75 E C 0.561 177.122 176.600 -0.064 0.000 1.030 75 E CA 0.456 56.823 56.400 -0.054 0.000 0.869 75 E CB 0.818 30.493 29.700 -0.042 0.000 0.857 75 E HN 0.763 nan 8.360 nan 0.000 0.505 76 A N 0.662 123.434 122.820 -0.081 0.000 2.594 76 A HA 0.552 4.872 4.320 -0.000 0.000 0.295 76 A C -0.596 176.910 177.584 -0.130 0.000 1.071 76 A CA -0.788 51.191 52.037 -0.097 0.000 0.685 76 A CB 1.376 20.325 19.000 -0.085 0.000 1.285 76 A HN 0.018 nan 8.150 nan 0.000 0.405 80 D N 2.127 122.161 120.400 -0.609 0.000 2.689 80 D HA -0.221 4.419 4.640 -0.000 0.000 0.237 80 D C -0.181 176.074 176.300 -0.074 0.000 1.148 80 D CA 1.003 54.812 54.000 -0.318 0.000 0.656 80 D CB -0.354 40.433 40.800 -0.021 0.000 1.050 80 D HN 0.708 nan 8.370 nan 0.000 0.426 81 Y N 1.482 121.587 120.300 -0.326 0.000 2.480 81 Y HA 0.187 4.737 4.550 -0.000 0.000 0.338 81 Y C 1.131 177.227 175.900 0.328 0.000 1.220 81 Y CA 0.446 58.539 58.100 -0.011 0.000 1.430 81 Y CB 0.595 38.977 38.460 -0.130 0.000 1.311 81 Y HN 0.269 nan 8.280 nan 0.000 0.575 82 R N 3.970 124.196 120.500 -0.455 0.000 2.824 82 R HA 0.405 4.745 4.340 -0.000 0.000 0.267 82 R C -3.397 172.696 176.300 -0.345 0.000 1.035 82 R CA -1.842 54.155 56.100 -0.172 0.000 0.887 82 R CB 0.267 30.610 30.300 0.072 0.000 1.262 82 R HN 0.383 nan 8.270 nan 0.000 0.487 83 P HA 0.206 nan 4.420 nan 0.000 0.272 83 P C 0.309 177.563 177.300 -0.076 0.000 1.240 83 P CA 0.958 63.992 63.100 -0.110 0.000 0.791 83 P CB 0.593 32.266 31.700 -0.044 0.000 0.978 84 G N -0.435 108.334 108.800 -0.051 0.000 2.176 84 G HA2 -0.182 3.778 3.960 -0.000 0.000 0.252 84 G HA3 -0.182 3.778 3.960 -0.000 0.000 0.252 84 G C 0.100 174.992 174.900 -0.012 0.000 1.024 84 G CA 0.221 45.307 45.100 -0.022 0.000 0.755 84 G HN 0.652 nan 8.290 nan 0.000 0.507 85 T N -1.457 113.080 114.554 -0.029 0.000 2.945 85 T HA 0.544 4.894 4.350 -0.000 0.000 0.286 85 T C 1.036 175.763 174.700 0.044 0.000 1.025 85 T CA 0.189 62.289 62.100 0.001 0.000 1.039 85 T CB 1.831 70.675 68.868 -0.041 0.000 1.068 85 T HN 0.356 nan 8.240 nan 0.000 0.497 86 H N 1.305 120.364 119.070 -0.017 0.000 2.307 86 H HA 0.177 4.733 4.556 -0.000 0.000 0.303 86 H C 0.493 175.819 175.328 -0.004 0.000 1.073 86 H CA 1.523 57.566 56.048 -0.008 0.000 1.338 86 H CB 0.410 30.169 29.762 -0.006 0.000 1.389 86 H HN 0.157 nan 8.280 nan 0.000 0.503 87 R N -0.585 119.882 120.500 -0.055 0.000 2.836 87 R HA 0.647 4.987 4.340 -0.000 0.000 0.269 87 R C -0.884 175.403 176.300 -0.021 0.000 1.010 87 R CA -0.491 55.550 56.100 -0.097 0.000 0.930 87 R CB 1.544 31.790 30.300 -0.090 0.000 1.218 87 R HN 0.288 nan 8.270 nan 0.000 0.473 88 A N 0.979 123.794 122.820 -0.007 0.000 2.282 88 A HA 0.499 4.819 4.320 -0.000 0.000 0.319 88 A C -0.603 176.977 177.584 -0.006 0.000 1.121 88 A CA -0.530 51.520 52.037 0.022 0.000 0.836 88 A CB 0.714 19.773 19.000 0.097 0.000 1.146 88 A HN 0.560 nan 8.150 nan 0.000 0.494 89 Q N 0.515 120.300 119.800 -0.025 0.000 2.340 89 Q HA 0.527 4.867 4.340 -0.000 0.000 0.259 89 Q C -1.166 174.782 176.000 -0.087 0.000 0.964 89 Q CA -0.465 55.305 55.803 -0.054 0.000 0.900 89 Q CB 1.833 30.530 28.738 -0.069 0.000 1.228 89 Q HN 0.437 nan 8.270 nan 0.000 0.449 90 V N 1.357 121.224 119.914 -0.078 0.000 2.555 90 V HA 0.820 4.940 4.120 -0.000 0.000 0.302 90 V C -0.529 175.509 176.094 -0.093 0.000 1.038 90 V CA -0.812 61.431 62.300 -0.096 0.000 0.887 90 V CB 1.658 33.437 31.823 -0.073 0.000 0.991 90 V HN 0.814 nan 8.190 nan 0.000 0.434 91 A N 4.660 127.409 122.820 -0.118 0.000 2.359 91 A HA 0.775 5.095 4.320 -0.000 0.000 0.303 91 A C -0.302 177.229 177.584 -0.089 0.000 1.066 91 A CA -0.867 51.111 52.037 -0.099 0.000 0.730 91 A CB 1.170 20.094 19.000 -0.126 0.000 1.211 91 A HN 0.668 nan 8.150 nan 0.000 0.439 92 R N 2.161 122.626 120.500 -0.057 0.000 2.570 92 R HA 0.089 4.429 4.340 -0.000 0.000 0.277 92 R C 1.115 177.391 176.300 -0.040 0.000 1.039 92 R CA -0.155 55.917 56.100 -0.047 0.000 1.065 92 R CB 0.529 30.811 30.300 -0.029 0.000 0.964 92 R HN 0.538 nan 8.270 nan 0.000 0.428 93 V N 3.583 123.469 119.914 -0.046 0.000 2.490 93 V HA -0.248 3.872 4.120 -0.000 0.000 0.250 93 V C 2.500 178.593 176.094 -0.001 0.000 1.061 93 V CA 1.807 64.088 62.300 -0.031 0.000 1.064 93 V CB -0.451 31.339 31.823 -0.056 0.000 0.670 93 V HN 0.715 nan 8.190 nan 0.000 0.461 94 K N -0.197 120.199 120.400 -0.008 0.000 2.097 94 K HA -0.193 4.127 4.320 -0.000 0.000 0.205 94 K C 1.801 178.410 176.600 0.015 0.000 1.050 94 K CA 1.706 57.995 56.287 0.002 0.000 0.938 94 K CB -0.120 32.377 32.500 -0.005 0.000 0.718 94 K HN 0.483 nan 8.250 nan 0.000 0.442 95 D N 1.039 121.447 120.400 0.012 0.000 2.077 95 D HA -0.165 4.475 4.640 -0.000 0.000 0.196 95 D C 2.073 178.404 176.300 0.051 0.000 0.986 95 D CA 1.079 55.092 54.000 0.022 0.000 0.829 95 D CB -0.405 40.401 40.800 0.011 0.000 0.983 95 D HN 0.188 nan 8.370 nan 0.000 0.453 96 L N 0.629 121.894 121.223 0.070 0.000 2.081 96 L HA -0.192 4.148 4.340 -0.000 0.000 0.212 96 L C 2.665 179.640 176.870 0.174 0.000 1.080 96 L CA 0.652 55.589 54.840 0.161 0.000 0.754 96 L CB -0.434 41.733 42.059 0.180 0.000 0.893 96 L HN 0.054 nan 8.230 nan 0.000 0.433 97 L N -0.054 121.238 121.223 0.115 0.000 1.976 97 L HA -0.272 4.068 4.340 -0.000 0.000 0.209 97 L C 2.735 179.638 176.870 0.054 0.000 1.071 97 L CA 1.808 56.699 54.840 0.085 0.000 0.746 97 L CB -0.265 41.824 42.059 0.049 0.000 0.890 97 L HN 0.308 nan 8.230 nan 0.000 0.432 98 E N -0.367 119.857 120.200 0.040 0.000 2.085 98 E HA -0.335 4.015 4.350 -0.000 0.000 0.194 98 E C 2.026 178.642 176.600 0.027 0.000 0.994 98 E CA 1.674 58.090 56.400 0.026 0.000 0.801 98 E CB -0.140 29.572 29.700 0.019 0.000 0.743 98 E HN 0.601 nan 8.360 nan 0.000 0.453 99 E N -0.029 120.197 120.200 0.044 0.000 2.038 99 E HA -0.196 4.154 4.350 -0.000 0.000 0.195 99 E C 2.122 178.736 176.600 0.023 0.000 1.000 99 E CA 1.730 58.156 56.400 0.043 0.000 0.803 99 E CB 0.026 29.772 29.700 0.076 0.000 0.750 99 E HN 0.198 nan 8.360 nan 0.000 0.448 100 V N 1.902 121.832 119.914 0.026 0.000 2.490 100 V HA -0.198 3.922 4.120 -0.000 0.000 0.250 100 V C 1.628 177.700 176.094 -0.037 0.000 1.061 100 V CA 1.352 63.629 62.300 -0.037 0.000 1.064 100 V CB -0.675 31.110 31.823 -0.064 0.000 0.670 100 V HN 0.240 nan 8.190 nan 0.000 0.461 101 R N 0.000 120.493 120.500 -0.012 0.000 2.786 101 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 101 R CA 0.000 56.092 56.100 -0.014 0.000 0.921 101 R CB 0.000 30.299 30.300 -0.002 0.000 0.687 101 R HN 0.000 nan 8.270 nan 0.000 0.535