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 2qu9_1_A DATA FIRST_RESID 1 DATA SEQUENCE SLLEFGKMIL EETGXKLAIP SYSSYGcYcG WGGKGTPKDA TDRccFVHDc DATA SEQUENCE cYGNLPXXDX cXXXXXNPKS DRYKYKRVNG AIVcEKXGTS cENRIcEcDK DATA SEQUENCE AAAIcFRQNL NTYSKKYMLY PDXFLcKGEL KXc VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.687 174.600 0.146 0.000 1.055 1 S CA 0.000 58.230 58.200 0.051 0.000 1.107 1 S CB 0.000 63.198 63.200 -0.004 0.000 0.593 2 L N 1.245 122.580 121.223 0.186 0.000 2.189 2 L HA -0.024 4.315 4.340 -0.001 0.000 0.214 2 L C 2.275 179.253 176.870 0.179 0.000 1.097 2 L CA 1.357 56.346 54.840 0.249 0.000 0.764 2 L CB -1.287 40.904 42.059 0.219 0.000 0.900 2 L HN 0.732 nan 8.230 nan 0.000 0.436 3 L N -0.779 120.503 121.223 0.099 0.000 1.994 3 L HA -0.204 4.135 4.340 -0.001 0.000 0.208 3 L C 2.549 179.464 176.870 0.075 0.000 1.071 3 L CA 1.640 56.517 54.840 0.062 0.000 0.745 3 L CB -1.349 40.721 42.059 0.020 0.000 0.892 3 L HN 0.269 nan 8.230 nan 0.000 0.431 4 E N -0.817 119.403 120.200 0.032 0.000 2.072 4 E HA -0.212 4.138 4.350 -0.001 0.000 0.191 4 E C 1.953 178.705 176.600 0.255 0.000 0.985 4 E CA 0.867 57.307 56.400 0.067 0.000 0.801 4 E CB -0.383 29.084 29.700 -0.388 0.000 0.750 4 E HN 0.257 nan 8.360 nan 0.000 0.452 5 F N 0.938 120.952 119.950 0.107 0.000 2.113 5 F HA 0.008 4.534 4.527 -0.001 0.000 0.297 5 F C 2.191 178.043 175.800 0.087 0.000 1.103 5 F CA 1.648 59.729 58.000 0.135 0.000 1.248 5 F CB -0.940 38.175 39.000 0.191 0.000 0.999 5 F HN 0.057 nan 8.300 nan 0.000 0.475 6 G N 0.243 109.063 108.800 0.033 0.000 2.440 6 G HA2 -0.316 3.644 3.960 -0.001 0.000 0.218 6 G HA3 -0.316 3.644 3.960 -0.001 0.000 0.218 6 G C 1.916 176.797 174.900 -0.032 0.000 1.154 6 G CA 0.884 45.937 45.100 -0.077 0.000 0.767 6 G HN 0.320 nan 8.290 nan 0.000 0.552 7 K N -0.390 120.045 120.400 0.058 0.000 2.025 7 K HA 0.046 4.365 4.320 -0.001 0.000 0.207 7 K C 2.548 179.215 176.600 0.112 0.000 1.049 7 K CA 1.027 57.371 56.287 0.094 0.000 0.933 7 K CB -0.275 32.319 32.500 0.157 0.000 0.714 7 K HN 0.336 nan 8.250 nan 0.000 0.438 8 M N 0.736 120.415 119.600 0.131 0.000 2.082 8 M HA -0.227 4.252 4.480 -0.001 0.000 0.258 8 M C 2.051 178.351 176.300 0.000 0.000 1.069 8 M CA 1.650 56.988 55.300 0.064 0.000 1.102 8 M CB -0.161 32.450 32.600 0.017 0.000 1.336 8 M HN 0.138 nan 8.290 nan 0.000 0.404 9 I N -0.213 120.298 120.570 -0.097 0.000 2.163 9 I HA -0.323 3.846 4.170 -0.001 0.000 0.243 9 I C 2.289 178.366 176.117 -0.068 0.000 1.085 9 I CA 0.968 62.178 61.300 -0.150 0.000 1.347 9 I CB -0.493 37.291 38.000 -0.360 0.000 1.044 9 I HN 0.361 nan 8.210 nan 0.000 0.408 10 L N 0.927 122.125 121.223 -0.041 0.000 2.027 10 L HA -0.192 4.147 4.340 -0.001 0.000 0.206 10 L C 2.344 179.220 176.870 0.009 0.000 1.074 10 L CA 1.864 56.697 54.840 -0.012 0.000 0.745 10 L CB -0.767 41.290 42.059 -0.003 0.000 0.898 10 L HN 0.199 nan 8.230 nan 0.000 0.433 11 E N -0.654 119.566 120.200 0.034 0.000 2.085 11 E HA -0.279 4.070 4.350 -0.001 0.000 0.194 11 E C 2.061 178.683 176.600 0.037 0.000 0.994 11 E CA 1.429 57.859 56.400 0.050 0.000 0.801 11 E CB -0.064 29.693 29.700 0.095 0.000 0.743 11 E HN 0.499 nan 8.360 nan 0.000 0.453 12 E N -0.243 119.974 120.200 0.029 0.000 2.072 12 E HA -0.099 4.250 4.350 -0.001 0.000 0.190 12 E C 2.047 178.660 176.600 0.022 0.000 0.982 12 E CA 1.814 58.229 56.400 0.026 0.000 0.803 12 E CB 0.103 29.816 29.700 0.022 0.000 0.755 12 E HN 0.337 nan 8.360 nan 0.000 0.453 13 T N -3.822 110.739 114.554 0.013 0.000 2.971 13 T HA 0.448 4.797 4.350 -0.001 0.000 0.252 13 T C 0.978 175.670 174.700 -0.014 0.000 1.022 13 T CA 0.366 62.473 62.100 0.011 0.000 0.980 13 T CB 0.314 69.201 68.868 0.032 0.000 1.044 13 T HN 0.322 nan 8.240 nan 0.000 0.501 17 L N 2.380 123.576 121.223 -0.044 0.000 2.360 17 L HA 0.162 4.501 4.340 -0.001 0.000 0.276 17 L C 1.552 178.426 176.870 0.006 0.000 1.121 17 L CA 0.186 55.014 54.840 -0.019 0.000 0.845 17 L CB 1.027 43.074 42.059 -0.020 0.000 1.143 17 L HN 0.979 nan 8.230 nan 0.000 0.452 18 A N 5.319 128.146 122.820 0.013 0.000 1.873 18 A HA -0.115 4.205 4.320 -0.001 0.000 0.218 18 A C 1.011 178.632 177.584 0.062 0.000 1.193 18 A CA 1.277 53.333 52.037 0.032 0.000 0.629 18 A CB -0.528 18.426 19.000 -0.076 0.000 0.826 18 A HN 0.614 nan 8.150 nan 0.000 0.447 19 I N 0.819 121.413 120.570 0.041 0.000 2.304 19 I HA 0.220 4.389 4.170 -0.001 0.000 0.291 19 I C -1.704 174.427 176.117 0.023 0.000 1.018 19 I CA -1.436 59.893 61.300 0.048 0.000 1.260 19 I CB 1.715 39.747 38.000 0.054 0.000 1.390 19 I HN 0.198 nan 8.210 nan 0.000 0.475 20 P HA 0.214 nan 4.420 nan 0.000 0.278 20 P C 0.608 177.921 177.300 0.022 0.000 1.502 20 P CA -0.059 63.064 63.100 0.037 0.000 1.114 20 P CB 0.744 32.465 31.700 0.036 0.000 1.541 21 S N -0.497 115.166 115.700 -0.062 0.000 2.402 21 S HA -0.056 4.413 4.470 -0.001 0.000 0.229 21 S C 0.674 175.075 174.600 -0.332 0.000 1.021 21 S CA 1.087 59.159 58.200 -0.214 0.000 0.974 21 S CB -0.527 62.349 63.200 -0.540 0.000 0.800 21 S HN 0.266 nan 8.310 nan 0.000 0.484 22 Y N 0.272 120.565 120.300 -0.012 0.000 2.675 22 Y HA 0.274 4.822 4.550 -0.003 0.000 0.248 22 Y C 1.853 177.784 175.900 0.050 0.000 1.161 22 Y CA -0.410 57.642 58.100 -0.080 0.000 1.203 22 Y CB 0.206 38.435 38.460 -0.385 0.000 1.262 22 Y HN 0.267 nan 8.280 nan 0.000 0.544 23 S N -1.705 114.117 115.700 0.203 0.000 2.511 23 S HA 0.062 4.531 4.470 -0.001 0.000 0.214 23 S C 1.060 175.794 174.600 0.223 0.000 0.997 23 S CA 0.473 58.798 58.200 0.209 0.000 0.908 23 S CB -0.096 63.200 63.200 0.161 0.000 0.803 23 S HN 0.166 nan 8.310 nan 0.000 0.504 24 S N -0.362 115.468 115.700 0.218 0.000 3.073 24 S HA 0.341 4.810 4.470 -0.001 0.000 0.252 24 S C -0.591 174.148 174.600 0.231 0.000 0.953 24 S CA -0.687 57.642 58.200 0.215 0.000 1.105 24 S CB -0.762 62.534 63.200 0.159 0.000 1.070 24 S HN 0.401 nan 8.310 nan 0.000 0.574 25 Y N 3.176 123.544 120.300 0.113 0.000 2.377 25 Y HA 0.481 5.030 4.550 -0.001 0.000 0.330 25 Y C 1.283 177.216 175.900 0.054 0.000 1.108 25 Y CA 1.432 59.571 58.100 0.064 0.000 1.308 25 Y CB 0.164 38.630 38.460 0.011 0.000 1.216 25 Y HN 0.677 nan 8.280 nan 0.000 0.518 26 G N 3.347 112.010 108.800 -0.229 0.000 2.594 26 G HA2 -0.359 3.600 3.960 -0.001 0.000 0.297 26 G HA3 -0.359 3.600 3.960 -0.001 0.000 0.297 26 G C 0.905 175.784 174.900 -0.034 0.000 1.273 26 G CA 0.200 45.110 45.100 -0.316 0.000 0.974 26 G HN 0.858 nan 8.290 nan 0.000 0.552 27 c N -1.566 116.999 118.600 -0.058 0.000 2.590 27 c HA 0.413 4.982 4.570 -0.001 0.000 0.272 27 c C 2.074 175.963 174.090 -0.336 0.000 1.338 27 c CA 1.401 57.653 56.329 -0.129 0.000 1.746 27 c CB -0.980 41.429 42.510 -0.168 0.000 2.020 27 c HN 0.501 nan 8.230 nan 0.000 0.531 28 Y N -1.337 119.061 120.300 0.164 0.000 2.452 28 Y HA 0.248 4.797 4.550 -0.002 0.000 0.262 28 Y C 1.394 177.434 175.900 0.233 0.000 1.089 28 Y CA -0.345 57.875 58.100 0.201 0.000 1.262 28 Y CB -0.161 38.445 38.460 0.242 0.000 1.236 28 Y HN 0.081 nan 8.280 nan 0.000 0.512 29 c N 2.316 121.147 118.600 0.385 0.000 2.555 29 c HA 0.584 5.154 4.570 -0.001 0.000 0.385 29 c C 1.274 175.561 174.090 0.328 0.000 1.296 29 c CA 0.391 56.949 56.329 0.382 0.000 1.757 29 c CB -1.109 41.652 42.510 0.418 0.000 2.445 29 c HN 0.860 nan 8.230 nan 0.000 0.571 30 G N 3.122 112.117 108.800 0.324 0.000 2.484 30 G HA2 -0.214 3.745 3.960 -0.001 0.000 0.225 30 G HA3 -0.214 3.745 3.960 -0.001 0.000 0.225 30 G C -0.413 174.674 174.900 0.311 0.000 1.250 30 G CA -0.171 45.116 45.100 0.312 0.000 0.926 30 G HN 0.973 nan 8.290 nan 0.000 0.581 31 W N 2.836 124.223 121.300 0.145 0.000 2.476 31 W HA 0.404 5.062 4.660 -0.003 0.000 0.338 31 W C 1.323 177.899 176.519 0.095 0.000 1.328 31 W CA 3.006 60.419 57.345 0.115 0.000 1.300 31 W CB -0.434 29.081 29.460 0.090 0.000 1.252 31 W HN 2.372 nan 8.180 nan 0.000 0.568 32 G N 3.343 111.866 108.800 -0.462 0.000 2.668 32 G HA2 0.272 4.231 3.960 -0.001 0.000 0.266 32 G HA3 0.272 4.231 3.960 -0.001 0.000 0.266 32 G C -0.075 174.694 174.900 -0.218 0.000 1.328 32 G CA -0.190 44.582 45.100 -0.546 0.000 0.911 32 G HN 1.694 nan 8.290 nan 0.000 0.567 33 G N -1.177 107.479 108.800 -0.239 0.000 2.717 33 G HA2 0.696 4.655 3.960 -0.001 0.000 0.300 33 G HA3 0.696 4.655 3.960 -0.001 0.000 0.300 33 G C -1.101 173.657 174.900 -0.237 0.000 1.424 33 G CA 0.489 45.370 45.100 -0.365 0.000 1.033 33 G HN 0.804 nan 8.290 nan 0.000 0.577 34 K N 0.582 120.732 120.400 -0.417 0.000 2.575 34 K HA 0.708 5.027 4.320 -0.001 0.000 0.279 34 K C 0.434 176.996 176.600 -0.063 0.000 0.969 34 K CA 0.356 56.593 56.287 -0.082 0.000 0.868 34 K CB 2.232 34.706 32.500 -0.044 0.000 1.457 34 K HN 2.165 nan 8.250 nan 0.000 0.426 35 G N 0.481 109.334 108.800 0.089 0.000 2.642 35 G HA2 -0.215 3.745 3.960 -0.001 0.000 0.231 35 G HA3 -0.215 3.745 3.960 -0.001 0.000 0.231 35 G C -0.921 174.074 174.900 0.160 0.000 1.338 35 G CA -0.363 44.787 45.100 0.084 0.000 0.883 35 G HN 0.524 nan 8.290 nan 0.000 0.570 36 T N 3.696 118.291 114.554 0.069 0.000 2.767 36 T HA 0.614 4.964 4.350 -0.001 0.000 0.284 36 T C -2.189 172.519 174.700 0.014 0.000 0.973 36 T CA -0.452 61.641 62.100 -0.012 0.000 0.996 36 T CB 1.664 70.501 68.868 -0.052 0.000 0.927 36 T HN 0.530 nan 8.240 nan 0.000 0.456 37 P HA 0.197 nan 4.420 nan 0.000 0.268 37 P C 0.616 177.836 177.300 -0.133 0.000 1.205 37 P CA -0.454 62.649 63.100 0.005 0.000 0.771 37 P CB 0.696 32.340 31.700 -0.094 0.000 0.858 38 K N 1.445 121.684 120.400 -0.268 0.000 2.228 38 K HA 0.025 4.344 4.320 -0.001 0.000 0.202 38 K C 0.708 177.058 176.600 -0.417 0.000 1.051 38 K CA 1.318 57.304 56.287 -0.500 0.000 0.960 38 K CB -0.331 31.465 32.500 -1.174 0.000 0.743 38 K HN 0.697 nan 8.250 nan 0.000 0.458 39 D N -3.021 117.215 120.400 -0.274 0.000 2.851 39 D HA 0.205 4.844 4.640 -0.001 0.000 0.339 39 D C 0.615 176.904 176.300 -0.019 0.000 1.347 39 D CA -0.030 53.900 54.000 -0.117 0.000 0.888 39 D CB 0.137 40.889 40.800 -0.080 0.000 1.431 39 D HN -0.170 nan 8.370 nan 0.000 0.509 40 A N -0.106 122.734 122.820 0.033 0.000 1.877 40 A HA -0.071 4.248 4.320 -0.001 0.000 0.216 40 A C 2.000 179.638 177.584 0.090 0.000 1.186 40 A CA 2.723 54.790 52.037 0.050 0.000 0.620 40 A CB -1.348 17.689 19.000 0.062 0.000 0.822 40 A HN 0.620 nan 8.150 nan 0.000 0.443 41 T N -0.232 114.400 114.554 0.130 0.000 2.746 41 T HA -0.151 4.199 4.350 -0.001 0.000 0.267 41 T C 1.710 176.552 174.700 0.236 0.000 1.039 41 T CA 1.703 63.919 62.100 0.194 0.000 1.142 41 T CB -0.400 68.464 68.868 -0.007 0.000 0.866 41 T HN 0.541 nan 8.240 nan 0.000 0.444 42 D N 0.667 121.189 120.400 0.205 0.000 2.144 42 D HA -0.031 4.608 4.640 -0.001 0.000 0.199 42 D C 2.378 178.795 176.300 0.196 0.000 0.984 42 D CA 0.900 55.045 54.000 0.243 0.000 0.834 42 D CB -0.052 40.821 40.800 0.122 0.000 0.955 42 D HN 0.255 nan 8.370 nan 0.000 0.465 43 R N -0.512 120.046 120.500 0.097 0.000 2.096 43 R HA -0.083 4.256 4.340 -0.001 0.000 0.235 43 R C 2.574 178.925 176.300 0.086 0.000 1.127 43 R CA 1.228 57.366 56.100 0.063 0.000 0.968 43 R CB -0.520 29.780 30.300 -0.001 0.000 0.861 43 R HN 0.304 nan 8.270 nan 0.000 0.440 44 c N -0.313 118.321 118.600 0.056 0.000 2.413 44 c HA -0.156 4.413 4.570 -0.001 0.000 0.277 44 c C 2.888 176.959 174.090 -0.032 0.000 1.265 44 c CA 0.212 56.497 56.329 -0.073 0.000 1.752 44 c CB -0.903 41.449 42.510 -0.263 0.000 1.998 44 c HN 0.616 nan 8.230 nan 0.000 0.489 45 c N -0.252 118.446 118.600 0.164 0.000 2.466 45 c HA -0.062 4.508 4.570 -0.001 0.000 0.278 45 c C 2.431 176.614 174.090 0.156 0.000 1.288 45 c CA 0.712 57.190 56.329 0.248 0.000 1.722 45 c CB -1.569 41.188 42.510 0.413 0.000 2.017 45 c HN 0.663 nan 8.230 nan 0.000 0.488 46 F N 1.831 121.737 119.950 -0.073 0.000 2.065 46 F HA -0.200 4.326 4.527 -0.001 0.000 0.298 46 F C 2.239 177.895 175.800 -0.241 0.000 1.112 46 F CA 2.023 59.792 58.000 -0.386 0.000 1.212 46 F CB -0.633 37.980 39.000 -0.644 0.000 0.975 46 F HN 0.036 nan 8.300 nan 0.000 0.476 47 V N 0.330 120.125 119.914 -0.198 0.000 2.343 47 V HA -0.341 3.779 4.120 -0.001 0.000 0.247 47 V C 2.572 178.493 176.094 -0.289 0.000 1.051 47 V CA 2.323 64.476 62.300 -0.245 0.000 1.036 47 V CB -1.055 30.714 31.823 -0.091 0.000 0.654 47 V HN 0.540 nan 8.190 nan 0.000 0.451 48 H N 0.116 118.983 119.070 -0.338 0.000 2.319 48 H HA -0.197 4.358 4.556 -0.001 0.000 0.299 48 H C 2.183 177.195 175.328 -0.527 0.000 1.092 48 H CA 2.149 57.928 56.048 -0.449 0.000 1.302 48 H CB 0.032 29.548 29.762 -0.409 0.000 1.373 48 H HN 0.408 nan 8.280 nan 0.000 0.497 49 D N 0.071 120.228 120.400 -0.405 0.000 2.104 49 D HA -0.152 4.487 4.640 -0.001 0.000 0.194 49 D C 2.568 178.649 176.300 -0.365 0.000 0.994 49 D CA 1.253 55.044 54.000 -0.349 0.000 0.830 49 D CB -0.770 39.924 40.800 -0.177 0.000 0.959 49 D HN 0.366 nan 8.370 nan 0.000 0.452 50 c N 0.037 118.337 118.600 -0.500 0.000 2.413 50 c HA -0.172 4.397 4.570 -0.001 0.000 0.276 50 c C 3.049 176.977 174.090 -0.269 0.000 1.248 50 c CA 0.273 56.353 56.329 -0.416 0.000 1.742 50 c CB -1.044 41.153 42.510 -0.521 0.000 2.017 50 c HN 0.502 nan 8.230 nan 0.000 0.481 51 c N -0.349 118.072 118.600 -0.298 0.000 2.432 51 c HA -0.122 4.447 4.570 -0.001 0.000 0.277 51 c C 2.674 176.708 174.090 -0.092 0.000 1.249 51 c CA 0.968 57.167 56.329 -0.216 0.000 1.725 51 c CB -1.488 40.859 42.510 -0.271 0.000 2.028 51 c HN 0.646 nan 8.230 nan 0.000 0.477 52 Y N 1.283 121.379 120.300 -0.340 0.000 2.224 52 Y HA 0.016 4.564 4.550 -0.003 0.000 0.289 52 Y C 2.722 178.506 175.900 -0.194 0.000 1.146 52 Y CA 1.328 59.260 58.100 -0.280 0.000 1.182 52 Y CB -1.550 36.717 38.460 -0.321 0.000 0.983 52 Y HN 0.430 nan 8.280 nan 0.000 0.524 53 G N 0.032 108.819 108.800 -0.022 0.000 2.462 53 G HA2 -0.273 3.687 3.960 -0.001 0.000 0.220 53 G HA3 -0.273 3.687 3.960 -0.001 0.000 0.220 53 G C 1.498 176.360 174.900 -0.064 0.000 1.121 53 G CA 0.908 45.972 45.100 -0.060 0.000 0.758 53 G HN 0.326 nan 8.290 nan 0.000 0.559 54 N N 0.232 118.890 118.700 -0.069 0.000 2.550 54 N HA 0.020 4.759 4.740 -0.001 0.000 0.186 54 N C 0.630 176.105 175.510 -0.059 0.000 1.110 54 N CA 0.472 53.483 53.050 -0.064 0.000 0.912 54 N CB 0.081 38.526 38.487 -0.070 0.000 0.968 54 N HN 0.322 nan 8.380 nan 0.000 0.448 55 L N 1.201 122.387 121.223 -0.063 0.000 2.732 55 L HA 0.380 4.720 4.340 -0.001 0.000 0.246 55 L C -2.295 174.529 176.870 -0.077 0.000 1.407 55 L CA -1.540 53.256 54.840 -0.074 0.000 0.861 55 L CB 1.037 43.038 42.059 -0.098 0.000 1.161 55 L HN -0.226 nan 8.230 nan 0.000 0.510 68 P HA -0.048 nan 4.420 nan 0.000 0.219 68 P C 1.172 178.360 177.300 -0.187 0.000 1.150 68 P CA 1.169 64.006 63.100 -0.438 0.000 0.814 68 P CB 0.582 31.492 31.700 -1.317 0.000 0.787 69 K N -0.187 120.150 120.400 -0.105 0.000 2.148 69 K HA -0.043 4.276 4.320 -0.001 0.000 0.204 69 K C 1.996 178.620 176.600 0.040 0.000 1.050 69 K CA 1.820 58.130 56.287 0.039 0.000 0.942 69 K CB -0.257 32.285 32.500 0.071 0.000 0.724 69 K HN 0.245 nan 8.250 nan 0.000 0.446 70 S N -0.792 114.911 115.700 0.005 0.000 2.549 70 S HA 0.047 4.516 4.470 -0.001 0.000 0.225 70 S C 0.193 174.796 174.600 0.005 0.000 1.039 70 S CA -0.490 57.717 58.200 0.012 0.000 0.942 70 S CB 0.243 63.449 63.200 0.009 0.000 0.881 70 S HN 0.042 nan 8.310 nan 0.000 0.503 71 D N 2.558 122.959 120.400 0.001 0.000 2.295 71 D HA 0.278 4.917 4.640 -0.001 0.000 0.248 71 D C -0.345 175.975 176.300 0.033 0.000 1.154 71 D CA -0.159 53.851 54.000 0.016 0.000 0.857 71 D CB 0.723 41.529 40.800 0.011 0.000 1.117 71 D HN 0.228 nan 8.370 nan 0.000 0.468 72 R N 3.100 123.603 120.500 0.005 0.000 2.357 72 R HA 0.358 4.698 4.340 -0.001 0.000 0.296 72 R C -0.441 175.867 176.300 0.014 0.000 1.052 72 R CA -0.617 55.443 56.100 -0.067 0.000 0.988 72 R CB 0.852 31.112 30.300 -0.066 0.000 1.025 72 R HN 0.483 nan 8.270 nan 0.000 0.469 73 Y N -0.889 119.456 120.300 0.075 0.000 2.659 73 Y HA 0.617 5.169 4.550 0.003 0.000 0.333 73 Y C -0.714 175.256 175.900 0.117 0.000 1.064 73 Y CA -1.511 56.638 58.100 0.081 0.000 1.141 73 Y CB 1.000 39.507 38.460 0.079 0.000 1.316 73 Y HN 0.082 nan 8.280 nan 0.000 0.509 74 K N 1.142 121.768 120.400 0.377 0.000 2.259 74 K HA 0.425 4.744 4.320 -0.001 0.000 0.249 74 K C -1.606 175.245 176.600 0.418 0.000 0.942 74 K CA -0.665 55.776 56.287 0.257 0.000 0.816 74 K CB 2.264 34.832 32.500 0.113 0.000 1.155 74 K HN 0.976 nan 8.250 nan 0.000 0.428 75 Y N -1.225 119.194 120.300 0.199 0.000 2.625 75 Y HA 0.624 5.175 4.550 0.001 0.000 0.338 75 Y C -1.076 174.882 175.900 0.097 0.000 1.123 75 Y CA -1.246 56.947 58.100 0.156 0.000 1.046 75 Y CB 1.505 40.090 38.460 0.208 0.000 1.299 75 Y HN 0.571 nan 8.280 nan 0.000 0.464 76 K N 0.791 121.281 120.400 0.149 0.000 2.466 76 K HA 0.714 5.034 4.320 -0.001 0.000 0.260 76 K C -1.574 175.127 176.600 0.169 0.000 1.011 76 K CA -1.337 54.969 56.287 0.032 0.000 0.871 76 K CB 2.403 34.915 32.500 0.019 0.000 1.404 76 K HN 0.779 nan 8.250 nan 0.000 0.450 77 R N 1.142 121.702 120.500 0.100 0.000 2.310 77 R HA 0.341 4.680 4.340 -0.001 0.000 0.324 77 R C -1.067 175.271 176.300 0.063 0.000 0.955 77 R CA -0.940 55.225 56.100 0.108 0.000 0.830 77 R CB 1.821 32.186 30.300 0.108 0.000 1.154 77 R HN 0.311 nan 8.270 nan 0.000 0.458 78 V N 5.259 125.208 119.914 0.059 0.000 2.304 78 V HA 0.072 4.191 4.120 -0.001 0.000 0.269 78 V C 0.641 176.754 176.094 0.032 0.000 1.036 78 V CA -0.303 62.020 62.300 0.038 0.000 0.840 78 V CB 0.204 32.047 31.823 0.033 0.000 1.036 78 V HN 0.862 nan 8.190 nan 0.000 0.466 79 N N 4.364 123.080 118.700 0.027 0.000 1.293 79 N HA -0.245 4.494 4.740 -0.001 0.000 0.140 79 N C 1.656 177.185 175.510 0.031 0.000 0.753 79 N CA 2.266 55.331 53.050 0.025 0.000 0.979 79 N CB -1.275 37.223 38.487 0.019 0.000 1.228 79 N HN 0.698 nan 8.380 nan 0.000 0.509 80 G N -0.042 108.775 108.800 0.029 0.000 2.511 80 G HA2 0.336 4.296 3.960 -0.001 0.000 0.217 80 G HA3 0.336 4.296 3.960 -0.001 0.000 0.217 80 G C 0.420 175.348 174.900 0.046 0.000 1.133 80 G CA 1.232 46.354 45.100 0.035 0.000 0.792 80 G HN 0.828 nan 8.290 nan 0.000 0.539 81 A N 0.261 123.107 122.820 0.043 0.000 2.366 81 A HA 0.591 4.911 4.320 -0.001 0.000 0.272 81 A C 0.137 177.763 177.584 0.070 0.000 1.135 81 A CA -0.572 51.490 52.037 0.042 0.000 0.804 81 A CB 0.296 19.313 19.000 0.027 0.000 1.064 81 A HN 0.235 nan 8.150 nan 0.000 0.499 82 I N 2.484 123.094 120.570 0.067 0.000 2.598 82 I HA 0.116 4.285 4.170 -0.001 0.000 0.284 82 I C -0.468 175.697 176.117 0.080 0.000 1.140 82 I CA 0.380 61.738 61.300 0.097 0.000 1.420 82 I CB 0.570 38.560 38.000 -0.016 0.000 1.387 82 I HN 0.266 nan 8.210 nan 0.000 0.553 83 V N 6.544 126.542 119.914 0.141 0.000 2.443 83 V HA 0.202 4.321 4.120 -0.001 0.000 0.293 83 V C -0.152 176.026 176.094 0.141 0.000 1.021 83 V CA -0.755 61.603 62.300 0.097 0.000 0.848 83 V CB 1.495 33.365 31.823 0.078 0.000 0.998 83 V HN 0.807 nan 8.190 nan 0.000 0.424 84 c N 4.865 123.509 118.600 0.073 0.000 2.629 84 c HA 0.240 4.809 4.570 -0.001 0.000 0.410 84 c C 1.032 175.169 174.090 0.078 0.000 1.339 84 c CA -0.550 55.821 56.329 0.070 0.000 1.810 84 c CB -1.008 41.468 42.510 -0.057 0.000 2.549 84 c HN 0.808 nan 8.230 nan 0.000 0.589 85 E N 2.066 122.340 120.200 0.123 0.000 2.371 85 E HA 0.155 4.505 4.350 -0.001 0.000 0.257 85 E C 0.059 176.696 176.600 0.062 0.000 1.134 85 E CA -0.413 56.038 56.400 0.085 0.000 0.919 85 E CB 0.988 30.743 29.700 0.092 0.000 1.025 85 E HN 0.585 nan 8.360 nan 0.000 0.438 89 T N -1.394 113.176 114.554 0.027 0.000 2.754 89 T HA 0.437 4.786 4.350 -0.001 0.000 0.286 89 T C 1.784 176.485 174.700 0.002 0.000 0.997 89 T CA 1.124 63.231 62.100 0.011 0.000 0.982 89 T CB 1.302 70.176 68.868 0.010 0.000 1.027 89 T HN 1.347 nan 8.240 nan 0.000 0.529 90 S N -0.829 114.866 115.700 -0.008 0.000 2.368 90 S HA -0.141 4.328 4.470 -0.001 0.000 0.225 90 S C 2.165 176.748 174.600 -0.029 0.000 1.030 90 S CA 1.322 59.511 58.200 -0.019 0.000 0.999 90 S CB -1.150 62.038 63.200 -0.020 0.000 0.844 90 S HN 0.769 nan 8.310 nan 0.000 0.459 91 c N 1.370 119.955 118.600 -0.026 0.000 2.432 91 c HA -0.013 4.556 4.570 -0.001 0.000 0.277 91 c C 2.670 176.742 174.090 -0.030 0.000 1.249 91 c CA 1.166 57.473 56.329 -0.037 0.000 1.725 91 c CB -1.511 40.978 42.510 -0.035 0.000 2.028 91 c HN 0.708 nan 8.230 nan 0.000 0.477 92 E N 0.667 120.872 120.200 0.007 0.000 2.118 92 E HA -0.185 4.165 4.350 -0.001 0.000 0.195 92 E C 1.830 178.403 176.600 -0.044 0.000 0.992 92 E CA 1.207 57.641 56.400 0.056 0.000 0.804 92 E CB -0.144 29.623 29.700 0.112 0.000 0.741 92 E HN 0.597 nan 8.360 nan 0.000 0.458 93 N N 0.505 119.173 118.700 -0.054 0.000 2.142 93 N HA -0.097 4.643 4.740 -0.001 0.000 0.186 93 N C 1.666 177.093 175.510 -0.139 0.000 1.023 93 N CA 1.013 54.008 53.050 -0.092 0.000 0.852 93 N CB -0.138 38.317 38.487 -0.053 0.000 0.998 93 N HN 0.110 nan 8.380 nan 0.000 0.424 94 R N 0.241 120.676 120.500 -0.108 0.000 2.090 94 R HA 0.109 4.449 4.340 -0.001 0.000 0.228 94 R C 1.961 178.185 176.300 -0.127 0.000 1.110 94 R CA 0.579 56.615 56.100 -0.107 0.000 0.973 94 R CB -0.112 30.140 30.300 -0.079 0.000 0.869 94 R HN 0.159 nan 8.270 nan 0.000 0.440 95 I N 0.679 121.167 120.570 -0.137 0.000 2.142 95 I HA -0.342 3.827 4.170 -0.001 0.000 0.240 95 I C 2.649 178.602 176.117 -0.274 0.000 1.078 95 I CA 1.072 62.300 61.300 -0.119 0.000 1.343 95 I CB -1.467 36.508 38.000 -0.042 0.000 1.046 95 I HN 0.292 nan 8.210 nan 0.000 0.405 96 c N 1.647 119.858 118.600 -0.649 0.000 2.398 96 c HA -0.189 4.380 4.570 -0.001 0.000 0.276 96 c C 2.841 176.670 174.090 -0.435 0.000 1.222 96 c CA 1.161 56.890 56.329 -0.999 0.000 1.746 96 c CB -0.902 40.967 42.510 -1.069 0.000 2.039 96 c HN 0.469 nan 8.230 nan 0.000 0.470 97 E N -0.200 119.833 120.200 -0.278 0.000 2.110 97 E HA -0.187 4.163 4.350 -0.001 0.000 0.193 97 E C 2.272 178.781 176.600 -0.153 0.000 0.988 97 E CA 1.648 57.941 56.400 -0.178 0.000 0.804 97 E CB -0.732 28.890 29.700 -0.131 0.000 0.745 97 E HN 0.779 nan 8.360 nan 0.000 0.458 98 c N 1.275 119.793 118.600 -0.136 0.000 2.429 98 c HA -0.128 4.441 4.570 -0.001 0.000 0.277 98 c C 2.300 176.329 174.090 -0.101 0.000 1.262 98 c CA 0.654 56.911 56.329 -0.120 0.000 1.733 98 c CB -0.763 41.679 42.510 -0.113 0.000 2.010 98 c HN 0.384 nan 8.230 nan 0.000 0.483 99 D N 0.466 120.782 120.400 -0.139 0.000 2.123 99 D HA -0.104 4.536 4.640 -0.001 0.000 0.200 99 D C 2.194 178.439 176.300 -0.092 0.000 0.976 99 D CA 0.942 54.794 54.000 -0.247 0.000 0.831 99 D CB -0.508 40.223 40.800 -0.116 0.000 0.974 99 D HN 0.521 nan 8.370 nan 0.000 0.469 100 K N 0.886 121.209 120.400 -0.128 0.000 2.074 100 K HA -0.165 4.154 4.320 -0.001 0.000 0.209 100 K C 1.955 178.484 176.600 -0.119 0.000 1.048 100 K CA 1.530 57.742 56.287 -0.126 0.000 0.926 100 K CB -0.084 32.325 32.500 -0.151 0.000 0.713 100 K HN 0.034 nan 8.250 nan 0.000 0.444 101 A N 1.113 123.853 122.820 -0.134 0.000 1.877 101 A HA -0.069 4.250 4.320 -0.001 0.000 0.216 101 A C 2.389 179.842 177.584 -0.219 0.000 1.186 101 A CA 1.852 53.801 52.037 -0.147 0.000 0.620 101 A CB -0.866 18.054 19.000 -0.133 0.000 0.822 101 A HN 0.526 nan 8.150 nan 0.000 0.443 102 A N 0.035 122.692 122.820 -0.272 0.000 1.892 102 A HA 0.062 4.381 4.320 -0.001 0.000 0.218 102 A C 2.534 179.710 177.584 -0.679 0.000 1.188 102 A CA 2.454 54.161 52.037 -0.550 0.000 0.631 102 A CB -1.157 17.467 19.000 -0.627 0.000 0.822 102 A HN 1.154 nan 8.150 nan 0.000 0.447 103 A N -0.198 122.480 122.820 -0.236 0.000 1.908 103 A HA -0.113 4.206 4.320 -0.001 0.000 0.218 103 A C 2.127 179.655 177.584 -0.093 0.000 1.181 103 A CA 1.661 53.647 52.037 -0.085 0.000 0.627 103 A CB -0.526 18.471 19.000 -0.004 0.000 0.818 103 A HN 0.494 nan 8.150 nan 0.000 0.445 104 I N -0.976 119.520 120.570 -0.123 0.000 2.233 104 I HA -0.233 3.936 4.170 -0.001 0.000 0.243 104 I C 2.761 178.821 176.117 -0.095 0.000 1.093 104 I CA 1.243 62.495 61.300 -0.080 0.000 1.380 104 I CB -0.989 36.964 38.000 -0.078 0.000 1.067 104 I HN 0.563 nan 8.210 nan 0.000 0.413 105 c N 1.387 119.871 118.600 -0.193 0.000 2.398 105 c HA -0.251 4.318 4.570 -0.001 0.000 0.276 105 c C 2.862 176.898 174.090 -0.090 0.000 1.222 105 c CA 0.830 57.047 56.329 -0.186 0.000 1.746 105 c CB -1.169 41.166 42.510 -0.292 0.000 2.039 105 c HN 0.385 nan 8.230 nan 0.000 0.470 106 F N 1.389 121.283 119.950 -0.094 0.000 2.095 106 F HA -0.076 4.450 4.527 -0.002 0.000 0.298 106 F C 2.542 178.324 175.800 -0.029 0.000 1.104 106 F CA 2.068 60.007 58.000 -0.102 0.000 1.232 106 F CB -1.407 37.402 39.000 -0.318 0.000 0.987 106 F HN 0.206 nan 8.300 nan 0.000 0.475 107 R N 0.747 121.334 120.500 0.146 0.000 2.105 107 R HA -0.206 4.133 4.340 -0.001 0.000 0.239 107 R C 2.125 178.467 176.300 0.071 0.000 1.135 107 R CA 1.783 57.934 56.100 0.086 0.000 0.967 107 R CB -0.734 29.593 30.300 0.043 0.000 0.861 107 R HN 0.437 nan 8.270 nan 0.000 0.442 108 Q N -0.566 119.266 119.800 0.053 0.000 2.297 108 Q HA -0.017 4.322 4.340 -0.001 0.000 0.204 108 Q C 0.306 176.345 176.000 0.066 0.000 0.962 108 Q CA 1.289 57.117 55.803 0.042 0.000 0.879 108 Q CB 0.255 29.002 28.738 0.015 0.000 0.947 108 Q HN 0.404 nan 8.270 nan 0.000 0.462 109 N N -0.172 118.590 118.700 0.104 0.000 2.235 109 N HA 0.092 4.831 4.740 -0.001 0.000 0.231 109 N C 0.821 176.433 175.510 0.170 0.000 1.177 109 N CA -0.020 53.106 53.050 0.127 0.000 0.874 109 N CB 0.579 39.147 38.487 0.135 0.000 1.097 109 N HN 0.268 nan 8.380 nan 0.000 0.518 110 L N 1.288 122.603 121.223 0.152 0.000 2.187 110 L HA -0.222 4.117 4.340 -0.001 0.000 0.213 110 L C 2.101 179.057 176.870 0.142 0.000 1.100 110 L CA 1.442 56.367 54.840 0.142 0.000 0.765 110 L CB -0.319 41.785 42.059 0.074 0.000 0.904 110 L HN 0.399 nan 8.230 nan 0.000 0.437 111 N N -1.498 117.271 118.700 0.114 0.000 2.244 111 N HA -0.175 4.565 4.740 -0.001 0.000 0.183 111 N C 1.348 176.932 175.510 0.124 0.000 1.016 111 N CA 1.397 54.507 53.050 0.099 0.000 0.866 111 N CB -0.298 38.231 38.487 0.070 0.000 0.980 111 N HN 0.277 nan 8.380 nan 0.000 0.430 112 T N -3.884 110.758 114.554 0.147 0.000 3.105 112 T HA 0.028 4.377 4.350 -0.001 0.000 0.253 112 T C 0.140 174.972 174.700 0.221 0.000 1.047 112 T CA -0.733 61.461 62.100 0.156 0.000 0.944 112 T CB -0.680 68.264 68.868 0.126 0.000 1.016 112 T HN 0.288 nan 8.240 nan 0.000 0.544 113 Y N 2.621 122.991 120.300 0.118 0.000 2.717 113 Y HA 0.391 4.941 4.550 0.001 0.000 0.330 113 Y C 0.172 176.195 175.900 0.204 0.000 1.217 113 Y CA -0.326 57.860 58.100 0.144 0.000 1.506 113 Y CB 0.439 38.911 38.460 0.020 0.000 1.268 113 Y HN 0.189 nan 8.280 nan 0.000 0.561 114 S N 6.163 121.866 115.700 0.006 0.000 2.707 114 S HA 0.296 4.765 4.470 -0.001 0.000 0.312 114 S C 0.555 175.083 174.600 -0.119 0.000 1.116 114 S CA -0.879 57.337 58.200 0.027 0.000 1.078 114 S CB 0.734 63.957 63.200 0.037 0.000 0.997 114 S HN 0.892 nan 8.310 nan 0.000 0.477 115 K N 3.027 123.440 120.400 0.021 0.000 2.160 115 K HA -0.185 4.135 4.320 -0.001 0.000 0.206 115 K C 1.909 178.431 176.600 -0.130 0.000 1.047 115 K CA 1.294 57.591 56.287 0.018 0.000 0.930 115 K CB -0.101 32.442 32.500 0.070 0.000 0.720 115 K HN 0.612 nan 8.250 nan 0.000 0.450 116 K N 0.399 120.656 120.400 -0.238 0.000 2.293 116 K HA -0.215 4.104 4.320 -0.001 0.000 0.204 116 K C 1.008 177.330 176.600 -0.463 0.000 1.045 116 K CA 1.561 57.622 56.287 -0.377 0.000 0.933 116 K CB -0.038 32.132 32.500 -0.551 0.000 0.736 116 K HN 0.199 nan 8.250 nan 0.000 0.463 117 Y N -0.086 119.980 120.300 -0.390 0.000 2.449 117 Y HA 0.237 4.786 4.550 -0.002 0.000 0.254 117 Y C 0.537 176.088 175.900 -0.582 0.000 1.140 117 Y CA -0.187 57.514 58.100 -0.665 0.000 1.272 117 Y CB 0.113 37.769 38.460 -1.341 0.000 1.114 117 Y HN -0.075 nan 8.280 nan 0.000 0.525 118 M N 0.788 120.255 119.600 -0.221 0.000 2.248 118 M HA 0.014 4.494 4.480 -0.001 0.000 0.345 118 M C 0.551 176.877 176.300 0.044 0.000 1.243 118 M CA 0.638 55.926 55.300 -0.021 0.000 1.090 118 M CB 0.259 32.889 32.600 0.050 0.000 1.683 118 M HN 0.246 nan 8.290 nan 0.000 0.450 119 L N 1.819 123.095 121.223 0.088 0.000 3.865 119 L HA -0.279 4.060 4.340 -0.001 0.000 0.408 119 L C -0.323 176.621 176.870 0.123 0.000 1.209 119 L CA 0.002 54.898 54.840 0.093 0.000 0.940 119 L CB -2.177 39.914 42.059 0.053 0.000 1.971 119 L HN 0.629 nan 8.230 nan 0.000 0.899 120 Y N 2.945 123.245 120.300 0.001 0.000 2.717 120 Y HA 0.207 4.756 4.550 -0.002 0.000 0.330 120 Y C -1.254 174.674 175.900 0.046 0.000 1.217 120 Y CA -1.395 56.711 58.100 0.011 0.000 1.506 120 Y CB 0.541 39.002 38.460 0.001 0.000 1.268 120 Y HN -0.035 nan 8.280 nan 0.000 0.561 121 P HA 0.063 nan 4.420 nan 0.000 0.275 121 P C -0.656 176.619 177.300 -0.041 0.000 1.227 121 P CA -0.273 62.784 63.100 -0.072 0.000 0.781 121 P CB 0.718 32.462 31.700 0.074 0.000 0.906 125 L N 1.292 121.972 121.223 -0.904 0.000 2.591 125 L HA 0.222 4.561 4.340 -0.001 0.000 0.228 125 L C 0.114 176.912 176.870 -0.121 0.000 1.133 125 L CA 0.192 54.642 54.840 -0.649 0.000 0.880 125 L CB -0.057 41.532 42.059 -0.784 0.000 1.033 125 L HN 0.294 nan 8.230 nan 0.000 0.450 126 c N 1.542 120.116 118.600 -0.044 0.000 2.183 126 c HA 0.283 4.852 4.570 -0.001 0.000 0.409 126 c C 0.690 174.784 174.090 0.006 0.000 1.022 126 c CA -0.722 55.625 56.329 0.029 0.000 1.367 126 c CB -1.376 41.151 42.510 0.028 0.000 1.650 126 c HN 0.222 nan 8.230 nan 0.000 0.499 127 K N 1.439 121.840 120.400 0.001 0.000 2.259 127 K HA 0.763 5.083 4.320 -0.001 0.000 0.252 127 K C 0.177 176.783 176.600 0.011 0.000 0.936 127 K CA 0.001 56.291 56.287 0.005 0.000 0.810 127 K CB 1.937 34.433 32.500 -0.007 0.000 1.143 127 K HN 0.825 nan 8.250 nan 0.000 0.427 128 G N 1.562 110.372 108.800 0.017 0.000 2.355 128 G HA2 -0.080 3.880 3.960 -0.001 0.000 0.619 128 G HA3 -0.080 3.880 3.960 -0.001 0.000 0.619 128 G C -1.645 173.270 174.900 0.025 0.000 1.337 128 G CA -0.980 44.126 45.100 0.011 0.000 0.993 128 G HN 0.506 nan 8.290 nan 0.000 0.599 129 E N -0.519 119.689 120.200 0.014 0.000 2.171 129 E HA 0.649 4.998 4.350 -0.001 0.000 0.271 129 E C -0.643 175.954 176.600 -0.004 0.000 0.916 129 E CA -0.687 55.728 56.400 0.025 0.000 0.774 129 E CB 2.017 31.731 29.700 0.023 0.000 1.128 129 E HN 0.392 nan 8.360 nan 0.000 0.403 130 L N 3.777 125.008 121.223 0.013 0.000 2.446 130 L HA 0.392 4.732 4.340 -0.001 0.000 0.268 130 L C -0.481 176.463 176.870 0.123 0.000 0.975 130 L CA -0.521 54.281 54.840 -0.062 0.000 0.848 130 L CB 1.313 43.130 42.059 -0.403 0.000 1.225 130 L HN 0.436 nan 8.230 nan 0.000 0.410 133 c N 0.000 118.682 118.600 0.136 0.000 2.653 133 c HA 0.000 4.569 4.570 -0.001 0.000 0.325 133 c CA 0.000 56.337 56.329 0.013 0.000 1.963 133 c CB 0.000 42.424 42.510 -0.143 0.000 2.134 133 c HN 0.000 nan 8.230 nan 0.000 0.568