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 2q7y_1_D DATA FIRST_RESID 2 DATA SEQUENCE QKTPQIQVYS RHPPENGKPN ILNcYVTQFH PPHIEIQMLK NGKKIPKVEM DATA SEQUENCE SDMSFSKDWS FYILAHTEFT PTETDTYAcR VKHASMAEPK TVYWDRDM 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 2 Q HA 0.000 nan 4.340 nan 0.000 0.214 2 Q C 0.000 176.112 176.000 0.187 0.000 1.003 2 Q CA 0.000 55.910 55.803 0.179 0.000 1.022 2 Q CB 0.000 28.824 28.738 0.144 0.000 1.108 3 K N 1.894 122.455 120.400 0.269 0.000 2.345 3 K HA 0.546 4.865 4.320 -0.001 0.000 0.255 3 K C -1.053 175.669 176.600 0.203 0.000 0.934 3 K CA -0.804 55.607 56.287 0.207 0.000 0.801 3 K CB 2.177 34.791 32.500 0.191 0.000 1.137 3 K HN 0.445 nan 8.250 nan 0.000 0.424 4 T N 4.748 119.382 114.554 0.133 0.000 2.832 4 T HA 0.214 4.563 4.350 -0.001 0.000 0.296 4 T C -2.276 172.449 174.700 0.041 0.000 0.968 4 T CA -1.306 60.844 62.100 0.083 0.000 1.107 4 T CB 0.691 69.607 68.868 0.080 0.000 0.916 4 T HN 0.344 nan 8.240 nan 0.000 0.517 5 P HA 0.167 nan 4.420 nan 0.000 0.275 5 P C -0.685 176.627 177.300 0.019 0.000 1.227 5 P CA -0.569 62.536 63.100 0.008 0.000 0.781 5 P CB 0.671 32.255 31.700 -0.194 0.000 0.906 6 Q N 2.020 121.848 119.800 0.048 0.000 2.230 6 Q HA 0.543 4.882 4.340 -0.001 0.000 0.253 6 Q C -0.073 175.941 176.000 0.024 0.000 0.919 6 Q CA -0.503 55.319 55.803 0.032 0.000 0.908 6 Q CB 1.541 30.297 28.738 0.031 0.000 1.245 6 Q HN 0.465 nan 8.270 nan 0.000 0.437 7 I N 1.666 122.260 120.570 0.039 0.000 2.466 7 I HA 0.293 4.462 4.170 -0.001 0.000 0.289 7 I C -0.389 175.798 176.117 0.116 0.000 1.026 7 I CA -0.504 60.832 61.300 0.060 0.000 1.078 7 I CB 1.853 39.873 38.000 0.034 0.000 1.249 7 I HN 0.288 nan 8.210 nan 0.000 0.429 8 Q N 5.143 125.061 119.800 0.196 0.000 2.321 8 Q HA 0.661 5.000 4.340 -0.001 0.000 0.270 8 Q C -1.392 174.846 176.000 0.397 0.000 1.032 8 Q CA -0.785 55.189 55.803 0.284 0.000 0.784 8 Q CB 3.431 32.342 28.738 0.289 0.000 1.264 8 Q HN 0.391 nan 8.270 nan 0.000 0.448 9 V N 3.751 123.886 119.914 0.368 0.000 2.487 9 V HA 0.617 4.736 4.120 -0.001 0.000 0.298 9 V C -1.183 175.181 176.094 0.450 0.000 1.028 9 V CA -0.727 61.742 62.300 0.280 0.000 0.860 9 V CB 0.517 32.461 31.823 0.201 0.000 0.991 9 V HN 0.722 nan 8.190 nan 0.000 0.427 10 Y N 1.593 121.958 120.300 0.109 0.000 2.624 10 Y HA 0.779 5.328 4.550 -0.002 0.000 0.334 10 Y C -0.260 175.641 175.900 0.001 0.000 1.155 10 Y CA -1.388 56.806 58.100 0.158 0.000 1.046 10 Y CB 1.123 39.646 38.460 0.104 0.000 1.316 10 Y HN 0.554 nan 8.280 nan 0.000 0.457 11 S N 0.854 116.664 115.700 0.184 0.000 2.578 11 S HA 0.463 4.932 4.470 -0.001 0.000 0.283 11 S C 0.719 175.346 174.600 0.045 0.000 1.195 11 S CA -0.641 57.576 58.200 0.029 0.000 1.050 11 S CB 2.083 65.436 63.200 0.255 0.000 1.012 11 S HN 0.939 nan 8.310 nan 0.000 0.511 12 R N 1.112 121.572 120.500 -0.067 0.000 2.092 12 R HA 0.044 4.383 4.340 -0.001 0.000 0.231 12 R C 0.322 176.423 176.300 -0.332 0.000 1.119 12 R CA 1.486 57.455 56.100 -0.219 0.000 0.970 12 R CB -0.323 29.759 30.300 -0.364 0.000 0.864 12 R HN 0.847 nan 8.270 nan 0.000 0.440 13 H N -0.973 118.144 119.070 0.078 0.000 2.771 13 H HA 0.367 4.922 4.556 -0.001 0.000 0.367 13 H C -2.371 173.017 175.328 0.100 0.000 1.172 13 H CA -2.732 53.357 56.048 0.067 0.000 1.186 13 H CB 1.190 30.972 29.762 0.034 0.000 1.790 13 H HN -0.074 nan 8.280 nan 0.000 0.556 14 P HA -0.004 nan 4.420 nan 0.000 0.261 14 P C -2.455 174.951 177.300 0.178 0.000 1.183 14 P CA -0.756 62.447 63.100 0.172 0.000 0.761 14 P CB -0.465 31.306 31.700 0.119 0.000 0.785 15 P HA 0.195 nan 4.420 nan 0.000 0.276 15 P C -0.544 176.837 177.300 0.135 0.000 1.243 15 P CA 0.274 63.511 63.100 0.229 0.000 0.768 15 P CB 0.832 32.833 31.700 0.501 0.000 0.856 16 E N 2.207 122.441 120.200 0.057 0.000 2.234 16 E HA 0.265 4.615 4.350 -0.001 0.000 0.266 16 E C -0.440 176.163 176.600 0.005 0.000 0.877 16 E CA -0.954 55.466 56.400 0.034 0.000 0.758 16 E CB 1.297 31.003 29.700 0.010 0.000 1.170 16 E HN 0.348 nan 8.360 nan 0.000 0.415 17 N N 1.115 119.831 118.700 0.027 0.000 2.454 17 N HA 0.087 4.826 4.740 -0.001 0.000 0.260 17 N C 0.968 176.473 175.510 -0.009 0.000 1.218 17 N CA 1.255 54.317 53.050 0.021 0.000 0.904 17 N CB 1.173 39.685 38.487 0.043 0.000 1.065 17 N HN 0.922 nan 8.380 nan 0.000 0.462 18 G N 1.208 109.991 108.800 -0.028 0.000 2.199 18 G HA2 -0.299 3.660 3.960 -0.001 0.000 0.254 18 G HA3 -0.299 3.660 3.960 -0.001 0.000 0.254 18 G C 0.256 175.119 174.900 -0.062 0.000 0.982 18 G CA 0.306 45.385 45.100 -0.034 0.000 0.632 18 G HN 0.591 nan 8.290 nan 0.000 0.529 19 K N 1.486 121.831 120.400 -0.091 0.000 2.240 19 K HA 0.562 4.881 4.320 -0.001 0.000 0.271 19 K C -2.426 174.073 176.600 -0.167 0.000 1.018 19 K CA -2.327 53.896 56.287 -0.107 0.000 0.874 19 K CB 1.529 33.976 32.500 -0.088 0.000 1.098 19 K HN -0.036 nan 8.250 nan 0.000 0.458 20 P HA -0.031 nan 4.420 nan 0.000 0.264 20 P C -0.981 176.230 177.300 -0.147 0.000 1.183 20 P CA 0.125 63.137 63.100 -0.147 0.000 0.763 20 P CB 0.546 32.195 31.700 -0.084 0.000 0.807 21 N N 2.106 120.714 118.700 -0.152 0.000 3.316 21 N HA 0.525 5.264 4.740 -0.001 0.000 0.300 21 N C -1.578 174.051 175.510 0.198 0.000 1.567 21 N CA -0.587 52.467 53.050 0.007 0.000 0.821 21 N CB 1.244 39.623 38.487 -0.181 0.000 1.748 21 N HN 0.103 nan 8.380 nan 0.000 0.603 22 I N 1.476 122.224 120.570 0.297 0.000 2.533 22 I HA 0.368 4.537 4.170 -0.001 0.000 0.290 22 I C -0.973 175.100 176.117 -0.072 0.000 1.056 22 I CA -0.784 60.608 61.300 0.153 0.000 1.057 22 I CB 2.281 40.316 38.000 0.058 0.000 1.240 22 I HN 0.304 nan 8.210 nan 0.000 0.423 23 L N 7.095 128.046 121.223 -0.454 0.000 2.307 23 L HA 0.560 4.899 4.340 -0.001 0.000 0.284 23 L C -0.748 175.787 176.870 -0.559 0.000 1.023 23 L CA -0.085 54.189 54.840 -0.943 0.000 0.810 23 L CB 1.017 42.061 42.059 -1.692 0.000 1.231 23 L HN 0.473 nan 8.230 nan 0.000 0.423 24 N N 3.221 121.539 118.700 -0.637 0.000 2.405 24 N HA 0.431 5.170 4.740 -0.001 0.000 0.299 24 N C -1.367 173.842 175.510 -0.500 0.000 1.075 24 N CA -0.308 52.381 53.050 -0.601 0.000 0.884 24 N CB 1.925 39.744 38.487 -1.114 0.000 1.194 24 N HN 0.619 nan 8.380 nan 0.000 0.491 25 c N 3.541 122.017 118.600 -0.206 0.000 2.344 25 c HA 0.438 5.007 4.570 -0.001 0.000 0.326 25 c C -1.187 173.003 174.090 0.167 0.000 1.201 25 c CA -0.731 55.585 56.329 -0.023 0.000 1.410 25 c CB -1.197 41.290 42.510 -0.038 0.000 2.070 25 c HN 0.664 nan 8.230 nan 0.000 0.445 26 Y N 5.852 126.242 120.300 0.152 0.000 2.342 26 Y HA 0.666 5.215 4.550 -0.001 0.000 0.338 26 Y C -0.627 175.386 175.900 0.189 0.000 0.965 26 Y CA -0.669 57.560 58.100 0.215 0.000 1.159 26 Y CB 1.280 39.938 38.460 0.331 0.000 1.157 26 Y HN 0.531 nan 8.280 nan 0.000 0.486 27 V N 6.649 126.559 119.914 -0.007 0.000 2.384 27 V HA 0.607 4.726 4.120 -0.001 0.000 0.287 27 V C -0.114 176.023 176.094 0.070 0.000 1.020 27 V CA -0.329 61.974 62.300 0.005 0.000 0.850 27 V CB 1.328 33.151 31.823 -0.001 0.000 0.987 27 V HN 0.888 nan 8.190 nan 0.000 0.436 28 T N 0.985 115.569 114.554 0.051 0.000 2.838 28 T HA 0.541 4.890 4.350 -0.001 0.000 0.292 28 T C -0.330 174.462 174.700 0.153 0.000 1.113 28 T CA -0.620 61.495 62.100 0.026 0.000 1.008 28 T CB 1.962 70.688 68.868 -0.237 0.000 1.259 28 T HN 0.416 nan 8.240 nan 0.000 0.520 29 Q N -0.539 119.284 119.800 0.038 0.000 2.494 29 Q HA -0.144 4.195 4.340 -0.001 0.000 0.272 29 Q C -0.520 175.551 176.000 0.119 0.000 1.145 29 Q CA 0.796 56.630 55.803 0.052 0.000 0.943 29 Q CB -2.506 26.265 28.738 0.055 0.000 1.338 29 Q HN 0.814 nan 8.270 nan 0.000 0.492 30 F N -1.588 118.407 119.950 0.075 0.000 2.483 30 F HA 0.836 5.362 4.527 -0.002 0.000 0.329 30 F C -0.001 175.976 175.800 0.295 0.000 1.064 30 F CA -1.283 56.723 58.000 0.011 0.000 0.986 30 F CB 1.419 40.212 39.000 -0.345 0.000 1.218 30 F HN 0.048 nan 8.300 nan 0.000 0.484 31 H N 0.806 120.127 119.070 0.419 0.000 3.151 31 H HA 0.353 4.908 4.556 -0.001 0.000 0.333 31 H C -2.905 172.707 175.328 0.474 0.000 1.093 31 H CA -1.453 54.865 56.048 0.449 0.000 1.342 31 H CB 2.617 32.557 29.762 0.297 0.000 1.983 31 H HN 0.507 nan 8.280 nan 0.000 0.503 32 P HA 0.053 nan 4.420 nan 0.000 0.274 32 P C -2.227 175.100 177.300 0.045 0.000 1.260 32 P CA -1.095 62.058 63.100 0.088 0.000 0.793 32 P CB 0.618 32.355 31.700 0.063 0.000 1.048 33 P HA -0.117 nan 4.420 nan 0.000 0.221 33 P C 0.576 177.869 177.300 -0.012 0.000 1.150 33 P CA 1.271 64.031 63.100 -0.566 0.000 0.800 33 P CB -0.448 30.504 31.700 -1.247 0.000 0.787 34 H N 0.622 119.637 119.070 -0.091 0.000 3.046 34 H HA 0.333 4.888 4.556 -0.001 0.000 0.303 34 H C -0.232 175.089 175.328 -0.012 0.000 1.002 34 H CA 0.462 56.472 56.048 -0.065 0.000 1.460 34 H CB -0.660 29.046 29.762 -0.093 0.000 1.493 34 H HN -0.004 nan 8.280 nan 0.000 0.559 35 I N 3.717 124.002 120.570 -0.474 0.000 2.913 35 I HA 0.284 4.454 4.170 -0.001 0.000 0.302 35 I C -1.280 174.577 176.117 -0.432 0.000 1.246 35 I CA -0.783 60.266 61.300 -0.420 0.000 1.010 35 I CB 1.997 39.703 38.000 -0.490 0.000 1.259 35 I HN 0.689 nan 8.210 nan 0.000 0.434 36 E N 6.332 126.340 120.200 -0.321 0.000 2.218 36 E HA 0.587 4.936 4.350 -0.001 0.000 0.263 36 E C -1.719 174.781 176.600 -0.166 0.000 0.879 36 E CA -0.532 55.738 56.400 -0.217 0.000 0.762 36 E CB 1.625 31.219 29.700 -0.177 0.000 1.166 36 E HN 0.440 nan 8.360 nan 0.000 0.415 37 I N 3.642 124.131 120.570 -0.134 0.000 2.436 37 I HA 0.299 4.468 4.170 -0.001 0.000 0.289 37 I C -0.335 175.731 176.117 -0.085 0.000 1.010 37 I CA -0.589 60.644 61.300 -0.112 0.000 1.098 37 I CB 1.896 39.834 38.000 -0.103 0.000 1.266 37 I HN 0.429 nan 8.210 nan 0.000 0.434 38 Q N 6.014 125.767 119.800 -0.080 0.000 2.387 38 Q HA 0.689 5.029 4.340 -0.001 0.000 0.273 38 Q C -1.209 174.746 176.000 -0.075 0.000 1.089 38 Q CA -0.938 54.823 55.803 -0.070 0.000 0.824 38 Q CB 3.376 32.078 28.738 -0.061 0.000 1.367 38 Q HN 0.536 nan 8.270 nan 0.000 0.443 39 M N 2.470 122.028 119.600 -0.069 0.000 2.364 39 M HA 0.527 5.006 4.480 -0.001 0.000 0.334 39 M C -1.135 175.140 176.300 -0.042 0.000 1.107 39 M CA -0.572 54.686 55.300 -0.069 0.000 0.988 39 M CB 1.482 34.030 32.600 -0.085 0.000 1.673 39 M HN 0.333 nan 8.290 nan 0.000 0.441 40 L N 2.356 123.555 121.223 -0.039 0.000 2.365 40 L HA 0.612 4.951 4.340 -0.001 0.000 0.273 40 L C -0.499 176.373 176.870 0.002 0.000 1.000 40 L CA -0.782 54.040 54.840 -0.031 0.000 0.819 40 L CB 2.056 44.068 42.059 -0.079 0.000 1.284 40 L HN 0.632 nan 8.230 nan 0.000 0.418 41 K N 3.089 123.475 120.400 -0.024 0.000 2.307 41 K HA 0.298 4.617 4.320 -0.001 0.000 0.263 41 K C -0.279 176.240 176.600 -0.135 0.000 0.973 41 K CA -0.488 55.699 56.287 -0.167 0.000 0.846 41 K CB 0.750 33.199 32.500 -0.086 0.000 1.100 41 K HN 0.631 nan 8.250 nan 0.000 0.438 42 N N 3.236 121.839 118.700 -0.160 0.000 2.716 42 N HA -0.222 4.517 4.740 -0.001 0.000 0.250 42 N C 0.529 176.043 175.510 0.007 0.000 1.033 42 N CA 1.482 54.503 53.050 -0.048 0.000 0.727 42 N CB -1.276 37.176 38.487 -0.058 0.000 0.950 42 N HN 1.109 nan 8.380 nan 0.000 0.541 43 G N -1.403 107.415 108.800 0.031 0.000 2.184 43 G HA2 -0.367 3.593 3.960 -0.001 0.000 0.264 43 G HA3 -0.367 3.593 3.960 -0.001 0.000 0.264 43 G C 0.028 174.931 174.900 0.005 0.000 0.975 43 G CA 1.019 46.142 45.100 0.037 0.000 0.642 43 G HN 0.536 nan 8.290 nan 0.000 0.536 44 K N 0.446 120.842 120.400 -0.008 0.000 2.182 44 K HA 0.411 4.730 4.320 -0.001 0.000 0.262 44 K C 0.340 176.933 176.600 -0.011 0.000 0.957 44 K CA -0.821 55.461 56.287 -0.008 0.000 0.842 44 K CB 1.748 34.244 32.500 -0.005 0.000 1.099 44 K HN 0.175 nan 8.250 nan 0.000 0.438 45 K N 3.827 124.220 120.400 -0.013 0.000 2.472 45 K HA 0.014 4.333 4.320 -0.001 0.000 0.280 45 K C -0.405 176.190 176.600 -0.008 0.000 1.028 45 K CA 0.099 56.376 56.287 -0.017 0.000 1.045 45 K CB 0.274 32.763 32.500 -0.019 0.000 0.902 45 K HN 0.502 nan 8.250 nan 0.000 0.478 46 I N 8.199 128.765 120.570 -0.006 0.000 2.352 46 I HA 0.088 4.257 4.170 -0.001 0.000 0.290 46 I C -1.365 174.744 176.117 -0.014 0.000 1.036 46 I CA -2.085 59.217 61.300 0.003 0.000 1.336 46 I CB 1.319 39.330 38.000 0.017 0.000 1.407 46 I HN 0.631 nan 8.210 nan 0.000 0.497 47 P HA -0.071 nan 4.420 nan 0.000 0.225 47 P C 0.969 178.251 177.300 -0.031 0.000 1.156 47 P CA 0.824 63.913 63.100 -0.019 0.000 0.787 47 P CB 0.090 31.783 31.700 -0.011 0.000 0.802 48 K N -0.020 120.360 120.400 -0.033 0.000 2.211 48 K HA 0.015 4.334 4.320 -0.001 0.000 0.203 48 K C 0.717 177.261 176.600 -0.093 0.000 1.050 48 K CA 0.280 56.536 56.287 -0.051 0.000 0.945 48 K CB -1.360 31.115 32.500 -0.042 0.000 0.732 48 K HN 0.103 nan 8.250 nan 0.000 0.451 49 V N 3.984 123.837 119.914 -0.102 0.000 2.555 49 V HA -0.107 4.012 4.120 -0.001 0.000 0.299 49 V C 0.786 176.769 176.094 -0.185 0.000 1.012 49 V CA 0.517 62.725 62.300 -0.153 0.000 1.180 49 V CB -0.272 31.482 31.823 -0.115 0.000 0.887 49 V HN 0.161 nan 8.190 nan 0.000 0.476 50 E N 4.120 124.116 120.200 -0.341 0.000 2.266 50 E HA 0.541 4.890 4.350 -0.001 0.000 0.277 50 E C -0.482 176.018 176.600 -0.167 0.000 1.018 50 E CA -0.753 55.464 56.400 -0.304 0.000 0.840 50 E CB 2.001 31.416 29.700 -0.476 0.000 1.082 50 E HN 0.553 nan 8.360 nan 0.000 0.395 51 M N 1.469 121.049 119.600 -0.033 0.000 2.395 51 M HA 0.157 4.636 4.480 -0.001 0.000 0.307 51 M C -0.333 176.017 176.300 0.083 0.000 1.091 51 M CA -0.434 54.887 55.300 0.035 0.000 0.919 51 M CB 1.741 34.349 32.600 0.013 0.000 1.662 51 M HN 0.449 nan 8.290 nan 0.000 0.440 52 S N 1.614 117.389 115.700 0.126 0.000 2.634 52 S HA 0.439 4.908 4.470 -0.001 0.000 0.261 52 S C -0.389 174.267 174.600 0.093 0.000 1.271 52 S CA -0.811 57.461 58.200 0.120 0.000 0.985 52 S CB 0.349 63.640 63.200 0.152 0.000 0.968 52 S HN 0.661 nan 8.310 nan 0.000 0.568 53 D N 0.840 121.286 120.400 0.075 0.000 2.414 53 D HA 0.112 4.751 4.640 -0.001 0.000 0.242 53 D C 0.093 176.425 176.300 0.054 0.000 1.129 53 D CA 0.260 54.294 54.000 0.056 0.000 0.885 53 D CB 0.352 41.175 40.800 0.038 0.000 1.198 53 D HN 0.570 nan 8.370 nan 0.000 0.437 54 M N 1.434 121.068 119.600 0.056 0.000 2.243 54 M HA 0.105 4.584 4.480 -0.001 0.000 0.341 54 M C 0.231 176.507 176.300 -0.040 0.000 1.130 54 M CA 0.573 55.901 55.300 0.047 0.000 1.162 54 M CB 0.658 33.327 32.600 0.116 0.000 1.497 54 M HN 0.274 nan 8.290 nan 0.000 0.456 55 S N 2.593 118.123 115.700 -0.284 0.000 2.806 55 S HA 0.888 5.357 4.470 -0.001 0.000 0.306 55 S C -1.552 172.699 174.600 -0.582 0.000 1.167 55 S CA -0.773 57.137 58.200 -0.484 0.000 0.847 55 S CB 1.255 64.061 63.200 -0.657 0.000 1.216 55 S HN 0.597 nan 8.310 nan 0.000 0.532 56 F N -0.393 119.239 119.950 -0.529 0.000 2.626 56 F HA 0.857 5.383 4.527 -0.001 0.000 0.311 56 F C -0.342 175.400 175.800 -0.096 0.000 1.088 56 F CA -0.854 56.874 58.000 -0.453 0.000 0.949 56 F CB 0.889 39.454 39.000 -0.725 0.000 1.322 56 F HN 0.379 nan 8.300 nan 0.000 0.461 57 S N 0.878 116.719 115.700 0.235 0.000 2.707 57 S HA 0.327 4.796 4.470 -0.001 0.000 0.276 57 S C 0.920 175.481 174.600 -0.065 0.000 1.179 57 S CA -0.937 57.334 58.200 0.119 0.000 0.992 57 S CB 1.353 64.603 63.200 0.083 0.000 1.030 57 S HN 0.710 nan 8.310 nan 0.000 0.554 58 K N 1.038 121.346 120.400 -0.155 0.000 2.127 58 K HA -0.186 4.133 4.320 -0.001 0.000 0.208 58 K C 1.017 177.362 176.600 -0.425 0.000 1.047 58 K CA 1.827 57.937 56.287 -0.295 0.000 0.927 58 K CB -0.378 32.012 32.500 -0.183 0.000 0.716 58 K HN 0.678 nan 8.250 nan 0.000 0.450 59 D N -1.605 118.666 120.400 -0.214 0.000 2.324 59 D HA -0.132 4.507 4.640 -0.001 0.000 0.235 59 D C -0.096 176.227 176.300 0.039 0.000 1.095 59 D CA 0.022 53.971 54.000 -0.086 0.000 0.871 59 D CB -0.465 40.342 40.800 0.011 0.000 0.906 59 D HN 0.392 nan 8.370 nan 0.000 0.522 60 W N -0.085 121.193 121.300 -0.035 0.000 1.828 60 W HA -0.291 4.369 4.660 -0.000 0.000 0.253 60 W C 0.417 176.728 176.519 -0.346 0.000 1.019 60 W CA 0.568 57.765 57.345 -0.246 0.000 0.447 60 W CB -2.487 26.798 29.460 -0.291 0.000 2.033 60 W HN 0.216 nan 8.180 nan 0.000 1.268 61 S N 0.690 116.382 115.700 -0.012 0.000 2.580 61 S HA 0.597 5.067 4.470 -0.001 0.000 0.274 61 S C -0.170 174.269 174.600 -0.267 0.000 1.329 61 S CA -0.647 57.518 58.200 -0.057 0.000 1.036 61 S CB 0.820 64.033 63.200 0.021 0.000 0.919 61 S HN 0.072 nan 8.310 nan 0.000 0.515 62 F N 1.876 121.618 119.950 -0.348 0.000 2.370 62 F HA 0.558 5.084 4.527 -0.002 0.000 0.324 62 F C 0.273 175.625 175.800 -0.746 0.000 1.116 62 F CA -0.420 57.193 58.000 -0.644 0.000 1.123 62 F CB 0.787 39.190 39.000 -0.995 0.000 1.238 62 F HN 0.778 nan 8.300 nan 0.000 0.536 63 Y N 0.580 120.776 120.300 -0.172 0.000 2.597 63 Y HA 0.825 5.374 4.550 -0.002 0.000 0.340 63 Y C -1.616 174.423 175.900 0.231 0.000 1.097 63 Y CA -1.902 56.206 58.100 0.015 0.000 1.037 63 Y CB 1.418 39.843 38.460 -0.058 0.000 1.305 63 Y HN 0.630 nan 8.280 nan 0.000 0.463 64 I N 2.490 123.343 120.570 0.472 0.000 2.882 64 I HA 0.534 4.703 4.170 -0.001 0.000 0.298 64 I C -2.315 174.046 176.117 0.406 0.000 1.462 64 I CA -1.129 60.398 61.300 0.377 0.000 1.000 64 I CB 2.369 40.545 38.000 0.294 0.000 1.340 64 I HN 0.836 nan 8.210 nan 0.000 0.462 65 L N 6.563 127.998 121.223 0.353 0.000 2.356 65 L HA 0.905 5.244 4.340 -0.001 0.000 0.277 65 L C -0.879 176.115 176.870 0.205 0.000 0.996 65 L CA 0.006 55.045 54.840 0.333 0.000 0.822 65 L CB 1.522 43.762 42.059 0.301 0.000 1.256 65 L HN 0.631 nan 8.230 nan 0.000 0.413 66 A N 3.441 126.348 122.820 0.144 0.000 2.340 66 A HA 0.851 5.170 4.320 -0.001 0.000 0.331 66 A C -1.314 176.310 177.584 0.065 0.000 1.140 66 A CA -0.241 51.835 52.037 0.066 0.000 0.801 66 A CB 0.671 19.671 19.000 0.001 0.000 1.234 66 A HN 1.050 nan 8.150 nan 0.000 0.469 67 H N -1.578 117.440 119.070 -0.087 0.000 3.046 67 H HA 0.841 5.396 4.556 -0.002 0.000 0.361 67 H C -0.879 174.377 175.328 -0.119 0.000 1.235 67 H CA -0.230 55.732 56.048 -0.143 0.000 1.146 67 H CB 1.729 31.407 29.762 -0.140 0.000 1.859 67 H HN 0.647 nan 8.280 nan 0.000 0.548 68 T N 0.679 115.153 114.554 -0.133 0.000 2.889 68 T HA 0.232 4.581 4.350 -0.001 0.000 0.315 68 T C -1.174 173.508 174.700 -0.031 0.000 1.291 68 T CA -0.846 61.174 62.100 -0.133 0.000 1.028 68 T CB 1.534 70.322 68.868 -0.133 0.000 1.235 68 T HN 0.757 nan 8.240 nan 0.000 0.491 69 E N 1.952 122.165 120.200 0.021 0.000 2.392 69 E HA 0.465 4.814 4.350 -0.001 0.000 0.264 69 E C -0.698 175.979 176.600 0.128 0.000 1.024 69 E CA 0.009 56.457 56.400 0.080 0.000 0.903 69 E CB 0.461 30.190 29.700 0.049 0.000 0.963 69 E HN 0.430 nan 8.360 nan 0.000 0.432 70 F N -1.393 118.445 119.950 -0.188 0.000 2.693 70 F HA 0.462 4.988 4.527 -0.001 0.000 0.309 70 F C -1.317 174.352 175.800 -0.219 0.000 1.129 70 F CA -1.194 56.641 58.000 -0.275 0.000 0.948 70 F CB 1.271 39.869 39.000 -0.671 0.000 1.315 70 F HN 0.085 nan 8.300 nan 0.000 0.447 71 T N 4.214 118.521 114.554 -0.411 0.000 2.892 71 T HA 0.475 4.824 4.350 -0.001 0.000 0.311 71 T C -2.903 171.563 174.700 -0.389 0.000 1.033 71 T CA -1.150 60.689 62.100 -0.435 0.000 0.991 71 T CB 1.366 70.144 68.868 -0.149 0.000 0.981 71 T HN 0.446 nan 8.240 nan 0.000 0.457 72 P HA 0.348 nan 4.420 nan 0.000 0.271 72 P C -0.249 177.089 177.300 0.065 0.000 1.218 72 P CA -0.137 62.887 63.100 -0.126 0.000 0.780 72 P CB 0.755 32.435 31.700 -0.033 0.000 0.901 73 T N -2.274 112.405 114.554 0.208 0.000 2.787 73 T HA 0.341 4.690 4.350 -0.001 0.000 0.297 73 T C 0.022 174.827 174.700 0.175 0.000 1.221 73 T CA -0.740 61.447 62.100 0.144 0.000 1.006 73 T CB 1.427 70.366 68.868 0.118 0.000 1.328 73 T HN 0.260 nan 8.240 nan 0.000 0.509 74 E N 0.937 121.206 120.200 0.115 0.000 2.411 74 E HA 0.174 4.524 4.350 -0.001 0.000 0.204 74 E C 0.745 177.394 176.600 0.081 0.000 1.059 74 E CA 0.084 56.546 56.400 0.104 0.000 1.112 74 E CB 0.292 30.033 29.700 0.068 0.000 1.168 74 E HN 0.858 nan 8.360 nan 0.000 0.445 75 T N -3.408 111.200 114.554 0.089 0.000 3.058 75 T HA 0.154 4.503 4.350 -0.001 0.000 0.278 75 T C 0.151 174.882 174.700 0.052 0.000 0.974 75 T CA -0.415 61.720 62.100 0.058 0.000 0.893 75 T CB 0.577 69.470 68.868 0.042 0.000 1.138 75 T HN -0.171 nan 8.240 nan 0.000 0.529 76 D N 2.659 123.111 120.400 0.086 0.000 2.646 76 D HA 0.435 5.074 4.640 -0.001 0.000 0.245 76 D C -0.343 175.966 176.300 0.015 0.000 1.099 76 D CA -0.166 53.829 54.000 -0.008 0.000 0.849 76 D CB 2.336 43.107 40.800 -0.048 0.000 1.448 76 D HN 0.402 nan 8.370 nan 0.000 0.489 77 T N -0.976 113.524 114.554 -0.091 0.000 2.925 77 T HA 0.683 5.032 4.350 -0.001 0.000 0.285 77 T C -0.738 173.868 174.700 -0.158 0.000 1.021 77 T CA -0.494 61.659 62.100 0.089 0.000 1.042 77 T CB 1.031 70.025 68.868 0.209 0.000 1.037 77 T HN 0.245 nan 8.240 nan 0.000 0.481 78 Y N -0.042 120.489 120.300 0.385 0.000 2.512 78 Y HA 0.726 5.275 4.550 -0.002 0.000 0.348 78 Y C 0.182 176.138 175.900 0.093 0.000 0.990 78 Y CA -0.943 57.269 58.100 0.186 0.000 1.033 78 Y CB 2.486 40.996 38.460 0.084 0.000 1.259 78 Y HN 1.207 nan 8.280 nan 0.000 0.461 79 A N 0.697 123.522 122.820 0.007 0.000 2.602 79 A HA 0.724 5.043 4.320 -0.001 0.000 0.290 79 A C -1.902 175.584 177.584 -0.163 0.000 1.114 79 A CA -0.758 51.132 52.037 -0.245 0.000 0.683 79 A CB 1.281 19.742 19.000 -0.899 0.000 1.281 79 A HN 0.841 nan 8.150 nan 0.000 0.416 80 c N 0.660 119.166 118.600 -0.157 0.000 2.408 80 c HA 0.863 5.432 4.570 -0.001 0.000 0.321 80 c C -0.104 173.916 174.090 -0.117 0.000 1.245 80 c CA -0.431 55.832 56.329 -0.110 0.000 1.523 80 c CB 0.534 43.006 42.510 -0.064 0.000 2.178 80 c HN 0.939 nan 8.230 nan 0.000 0.488 81 R N 4.388 124.826 120.500 -0.104 0.000 2.534 81 R HA 0.828 5.167 4.340 -0.001 0.000 0.301 81 R C -1.848 174.402 176.300 -0.083 0.000 0.961 81 R CA -0.374 55.672 56.100 -0.090 0.000 0.871 81 R CB 1.616 31.866 30.300 -0.084 0.000 1.170 81 R HN 0.621 nan 8.270 nan 0.000 0.446 82 V N 4.311 124.178 119.914 -0.077 0.000 2.577 82 V HA 0.375 4.495 4.120 -0.001 0.000 0.303 82 V C -0.732 175.318 176.094 -0.073 0.000 1.042 82 V CA -0.850 61.391 62.300 -0.100 0.000 0.872 82 V CB 1.793 33.540 31.823 -0.126 0.000 0.998 82 V HN 0.721 nan 8.190 nan 0.000 0.423 83 K N 4.240 124.590 120.400 -0.085 0.000 2.274 83 K HA 0.594 4.913 4.320 -0.001 0.000 0.262 83 K C -1.110 175.463 176.600 -0.044 0.000 0.961 83 K CA -0.530 55.724 56.287 -0.056 0.000 0.833 83 K CB 0.988 33.449 32.500 -0.065 0.000 1.102 83 K HN 0.943 nan 8.250 nan 0.000 0.436 84 H N 2.426 121.426 119.070 -0.117 0.000 3.046 84 H HA 0.255 4.811 4.556 -0.002 0.000 0.363 84 H C -0.184 175.127 175.328 -0.029 0.000 1.203 84 H CA 0.075 56.057 56.048 -0.111 0.000 1.169 84 H CB 2.374 32.057 29.762 -0.131 0.000 1.851 84 H HN 0.719 nan 8.280 nan 0.000 0.546 85 A N 2.499 125.015 122.820 -0.506 0.000 2.076 85 A HA -0.168 4.151 4.320 -0.001 0.000 0.220 85 A C 2.071 179.609 177.584 -0.075 0.000 1.160 85 A CA 1.861 53.754 52.037 -0.239 0.000 0.653 85 A CB -0.621 18.238 19.000 -0.234 0.000 0.801 85 A HN 0.675 nan 8.150 nan 0.000 0.455 86 S N -1.300 114.436 115.700 0.060 0.000 2.547 86 S HA 0.176 4.645 4.470 -0.001 0.000 0.235 86 S C 0.600 175.278 174.600 0.130 0.000 0.980 86 S CA 0.398 58.709 58.200 0.185 0.000 0.941 86 S CB -0.426 62.981 63.200 0.345 0.000 0.763 86 S HN 0.478 nan 8.310 nan 0.000 0.532 87 M N 0.434 120.096 119.600 0.103 0.000 2.326 87 M HA 0.588 5.068 4.480 -0.001 0.000 0.306 87 M C 0.924 177.246 176.300 0.036 0.000 1.054 87 M CA -0.391 54.949 55.300 0.067 0.000 0.922 87 M CB 2.141 34.782 32.600 0.068 0.000 1.632 87 M HN 0.074 nan 8.290 nan 0.000 0.436 88 A N 2.417 125.255 122.820 0.029 0.000 1.930 88 A HA 0.005 4.324 4.320 -0.001 0.000 0.217 88 A C 0.474 178.066 177.584 0.015 0.000 1.175 88 A CA 1.393 53.441 52.037 0.019 0.000 0.627 88 A CB -0.047 18.964 19.000 0.019 0.000 0.815 88 A HN 0.845 nan 8.150 nan 0.000 0.443 89 E N -1.086 119.125 120.200 0.018 0.000 2.336 89 E HA 0.494 4.843 4.350 -0.001 0.000 0.267 89 E C -2.833 173.776 176.600 0.014 0.000 0.906 89 E CA -2.363 54.045 56.400 0.014 0.000 0.781 89 E CB 1.153 30.863 29.700 0.016 0.000 1.261 89 E HN 0.040 nan 8.360 nan 0.000 0.436 90 P HA 0.060 nan 4.420 nan 0.000 0.272 90 P C -1.134 176.168 177.300 0.004 0.000 1.223 90 P CA -0.262 62.837 63.100 -0.002 0.000 0.784 90 P CB 0.504 32.197 31.700 -0.013 0.000 0.923 91 K N 1.179 121.577 120.400 -0.004 0.000 2.274 91 K HA 0.440 4.759 4.320 -0.001 0.000 0.262 91 K C -1.058 175.535 176.600 -0.012 0.000 0.961 91 K CA -0.322 55.967 56.287 0.004 0.000 0.833 91 K CB 0.764 33.269 32.500 0.007 0.000 1.102 91 K HN 0.361 nan 8.250 nan 0.000 0.436 92 T N 2.904 117.460 114.554 0.003 0.000 2.807 92 T HA 0.300 4.649 4.350 -0.001 0.000 0.279 92 T C -1.002 173.697 174.700 -0.002 0.000 0.993 92 T CA -0.741 61.334 62.100 -0.040 0.000 0.970 92 T CB 1.377 70.211 68.868 -0.058 0.000 0.950 92 T HN 0.460 nan 8.240 nan 0.000 0.441 93 V N 3.064 122.950 119.914 -0.045 0.000 2.540 93 V HA 0.671 4.790 4.120 -0.001 0.000 0.302 93 V C -1.571 174.518 176.094 -0.010 0.000 1.035 93 V CA -0.883 61.446 62.300 0.048 0.000 0.873 93 V CB 0.946 32.821 31.823 0.086 0.000 0.992 93 V HN 0.793 nan 8.190 nan 0.000 0.428 94 Y N 4.256 124.619 120.300 0.105 0.000 2.299 94 Y HA 0.392 4.941 4.550 -0.001 0.000 0.326 94 Y C 0.138 176.165 175.900 0.212 0.000 1.164 94 Y CA 0.190 58.380 58.100 0.151 0.000 1.234 94 Y CB 1.107 39.633 38.460 0.110 0.000 1.219 94 Y HN 0.927 nan 8.280 nan 0.000 0.497 95 W N 5.372 126.787 121.300 0.193 0.000 2.308 95 W HA 0.024 4.683 4.660 -0.002 0.000 0.324 95 W C 1.042 177.677 176.519 0.195 0.000 1.387 95 W CA -0.483 56.956 57.345 0.157 0.000 1.250 95 W CB 0.473 30.007 29.460 0.124 0.000 1.257 95 W HN 0.583 nan 8.180 nan 0.000 0.554 96 D N 5.000 125.258 120.400 -0.237 0.000 2.349 96 D HA -0.083 4.556 4.640 -0.001 0.000 0.224 96 D C 0.971 176.922 176.300 -0.581 0.000 1.029 96 D CA 0.675 54.508 54.000 -0.279 0.000 0.879 96 D CB 0.073 40.802 40.800 -0.119 0.000 0.906 96 D HN 0.759 nan 8.370 nan 0.000 0.528 97 R N -0.945 118.712 120.500 -1.405 0.000 3.603 97 R HA -0.160 4.179 4.340 -0.001 0.000 0.479 97 R C 0.498 176.313 176.300 -0.809 0.000 0.745 97 R CA 1.452 56.552 56.100 -1.667 0.000 1.476 97 R CB -1.673 28.188 30.300 -0.733 0.000 2.147 97 R HN 0.148 nan 8.270 nan 0.000 0.447 98 D N 0.479 120.599 120.400 -0.465 0.000 2.269 98 D HA 0.116 4.755 4.640 -0.001 0.000 0.220 98 D C 1.081 177.406 176.300 0.042 0.000 0.962 98 D CA 0.721 54.642 54.000 -0.132 0.000 0.884 98 D CB 0.058 40.805 40.800 -0.088 0.000 1.023 98 D HN 0.091 nan 8.370 nan 0.000 0.484 99 M N 0.000 119.641 119.600 0.069 0.000 2.572 99 M HA 0.000 4.479 4.480 -0.001 0.000 0.227 99 M CA 0.000 55.473 55.300 0.289 0.000 0.988 99 M CB 0.000 32.777 32.600 0.295 0.000 1.302 99 M HN 0.000 nan 8.290 nan 0.000 0.411