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 2xfx_1_B DATA FIRST_RESID 1 DATA SEQUENCE AIQRPPKIQV YSRHPPEDGK PNYLNcYVYG FHPPQIEIDL LKNGEKIKSE DATA SEQUENCE QSDLSFSKDW SFYLLSHAEF TPNSKDQYSc RVKHVTLEQP RIVKWDRDL 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.591 177.584 0.011 0.000 1.274 1 A CA 0.000 52.040 52.037 0.005 0.000 0.836 1 A CB 0.000 19.001 19.000 0.001 0.000 0.831 2 I N 2.074 122.644 120.570 0.000 0.000 2.322 2 I HA 0.226 4.396 4.170 0.000 0.000 0.292 2 I C -0.387 175.770 176.117 0.067 0.000 1.060 2 I CA 0.427 61.727 61.300 -0.001 0.000 1.309 2 I CB 0.985 38.935 38.000 -0.082 0.000 1.415 2 I HN 0.336 nan 8.210 nan 0.000 0.492 3 Q N 7.350 127.210 119.800 0.100 0.000 2.303 3 Q HA 0.475 4.815 4.340 0.000 0.000 0.267 3 Q C -1.116 174.993 176.000 0.181 0.000 1.011 3 Q CA -0.738 55.171 55.803 0.176 0.000 0.740 3 Q CB 2.543 31.361 28.738 0.133 0.000 1.250 3 Q HN 0.557 nan 8.270 nan 0.000 0.458 4 R N 2.603 123.253 120.500 0.251 0.000 2.437 4 R HA 0.505 4.845 4.340 0.000 0.000 0.310 4 R C -2.512 173.904 176.300 0.194 0.000 0.955 4 R CA -1.951 54.262 56.100 0.188 0.000 0.851 4 R CB 1.546 31.952 30.300 0.177 0.000 1.161 4 R HN 0.319 nan 8.270 nan 0.000 0.446 5 P HA 0.155 nan 4.420 nan 0.000 0.276 5 P C -2.566 174.703 177.300 -0.053 0.000 1.244 5 P CA -1.746 61.370 63.100 0.027 0.000 0.801 5 P CB 0.285 32.002 31.700 0.029 0.000 1.006 6 P HA 0.229 nan 4.420 nan 0.000 0.275 6 P C -0.529 176.633 177.300 -0.230 0.000 1.228 6 P CA -0.045 62.948 63.100 -0.179 0.000 0.786 6 P CB 0.928 32.405 31.700 -0.372 0.000 0.927 7 K N 2.267 122.414 120.400 -0.422 0.000 2.098 7 K HA 0.640 4.960 4.320 0.000 0.000 0.258 7 K C -0.135 176.126 176.600 -0.565 0.000 0.973 7 K CA -0.719 55.226 56.287 -0.570 0.000 0.898 7 K CB 1.071 33.010 32.500 -0.936 0.000 1.057 7 K HN 0.437 nan 8.250 nan 0.000 0.447 8 I N 2.196 122.640 120.570 -0.209 0.000 2.534 8 I HA 0.184 4.354 4.170 0.000 0.000 0.288 8 I C -0.849 175.388 176.117 0.201 0.000 1.077 8 I CA -0.749 60.565 61.300 0.024 0.000 1.051 8 I CB 2.060 40.069 38.000 0.015 0.000 1.234 8 I HN 0.414 nan 8.210 nan 0.000 0.425 9 Q N 5.237 125.269 119.800 0.385 0.000 2.333 9 Q HA 0.640 4.980 4.340 0.000 0.000 0.267 9 Q C -1.185 175.119 176.000 0.507 0.000 1.012 9 Q CA -0.888 55.160 55.803 0.408 0.000 0.824 9 Q CB 3.400 32.357 28.738 0.364 0.000 1.290 9 Q HN 0.400 nan 8.270 nan 0.000 0.449 10 V N 3.736 123.913 119.914 0.438 0.000 2.417 10 V HA 0.603 4.723 4.120 0.000 0.000 0.291 10 V C -0.977 175.432 176.094 0.524 0.000 1.024 10 V CA -0.693 61.827 62.300 0.367 0.000 0.861 10 V CB 0.133 32.114 31.823 0.264 0.000 0.985 10 V HN 0.748 nan 8.190 nan 0.000 0.436 11 Y N 1.579 121.915 120.300 0.061 0.000 2.662 11 Y HA 0.708 5.258 4.550 0.000 0.000 0.334 11 Y C -0.367 175.456 175.900 -0.129 0.000 1.185 11 Y CA -1.390 56.783 58.100 0.120 0.000 1.074 11 Y CB 0.761 39.321 38.460 0.166 0.000 1.330 11 Y HN 0.556 nan 8.280 nan 0.000 0.458 12 S N 1.635 117.391 115.700 0.093 0.000 2.585 12 S HA 0.400 4.871 4.470 0.000 0.000 0.277 12 S C 0.936 175.598 174.600 0.104 0.000 1.241 12 S CA -0.455 57.739 58.200 -0.011 0.000 1.041 12 S CB 2.078 65.421 63.200 0.239 0.000 0.987 12 S HN 1.028 nan 8.310 nan 0.000 0.512 13 R N 0.979 121.483 120.500 0.005 0.000 2.083 13 R HA -0.108 4.232 4.340 0.000 0.000 0.237 13 R C 0.180 176.378 176.300 -0.171 0.000 1.137 13 R CA 1.412 57.438 56.100 -0.123 0.000 0.951 13 R CB -0.180 29.951 30.300 -0.282 0.000 0.851 13 R HN 0.789 nan 8.270 nan 0.000 0.434 14 H N -0.709 118.471 119.070 0.183 0.000 2.651 14 H HA 0.335 4.891 4.556 0.000 0.000 0.353 14 H C -2.323 173.107 175.328 0.170 0.000 1.178 14 H CA -2.785 53.351 56.048 0.146 0.000 1.224 14 H CB 1.210 31.041 29.762 0.115 0.000 1.702 14 H HN 0.031 nan 8.280 nan 0.000 0.550 15 P HA 0.000 nan 4.420 nan 0.000 0.262 15 P C -2.331 175.097 177.300 0.213 0.000 1.182 15 P CA -0.597 62.632 63.100 0.215 0.000 0.761 15 P CB -0.089 31.701 31.700 0.149 0.000 0.795 16 P HA 0.221 nan 4.420 nan 0.000 0.284 16 P C -0.910 176.479 177.300 0.148 0.000 1.253 16 P CA -0.241 63.013 63.100 0.258 0.000 0.800 16 P CB 1.208 33.197 31.700 0.481 0.000 0.961 17 E N 0.628 120.879 120.200 0.086 0.000 2.321 17 E HA 0.281 4.631 4.350 0.000 0.000 0.281 17 E C -1.260 175.348 176.600 0.013 0.000 0.910 17 E CA -0.902 55.527 56.400 0.048 0.000 0.770 17 E CB 0.784 30.503 29.700 0.031 0.000 1.225 17 E HN 0.179 nan 8.360 nan 0.000 0.417 18 D N 1.766 122.181 120.400 0.026 0.000 2.583 18 D HA 0.130 4.770 4.640 0.000 0.000 0.232 18 D C 1.385 177.677 176.300 -0.014 0.000 1.128 18 D CA 2.350 56.358 54.000 0.014 0.000 0.859 18 D CB 0.723 41.540 40.800 0.028 0.000 1.169 18 D HN 0.897 nan 8.370 nan 0.000 0.481 19 G N 2.263 111.044 108.800 -0.033 0.000 2.189 19 G HA2 -0.362 3.598 3.960 0.000 0.000 0.267 19 G HA3 -0.362 3.598 3.960 0.000 0.000 0.267 19 G C 0.519 175.379 174.900 -0.066 0.000 0.975 19 G CA 0.745 45.819 45.100 -0.043 0.000 0.644 19 G HN 0.569 nan 8.290 nan 0.000 0.537 20 K N 1.358 121.708 120.400 -0.083 0.000 2.253 20 K HA 0.540 4.860 4.320 0.000 0.000 0.277 20 K C -2.289 174.210 176.600 -0.168 0.000 1.053 20 K CA -2.260 53.970 56.287 -0.095 0.000 0.892 20 K CB 1.331 33.793 32.500 -0.063 0.000 1.102 20 K HN -0.016 nan 8.250 nan 0.000 0.469 21 P HA 0.029 nan 4.420 nan 0.000 0.268 21 P C -0.917 176.225 177.300 -0.264 0.000 1.208 21 P CA -0.025 62.929 63.100 -0.244 0.000 0.777 21 P CB 0.603 32.193 31.700 -0.184 0.000 0.875 22 N N 0.687 119.139 118.700 -0.413 0.000 3.378 22 N HA 0.344 5.084 4.740 0.000 0.000 0.294 22 N C -1.902 173.391 175.510 -0.361 0.000 1.544 22 N CA -0.452 52.458 53.050 -0.234 0.000 0.872 22 N CB 0.770 39.140 38.487 -0.195 0.000 1.670 22 N HN 0.172 nan 8.380 nan 0.000 0.551 23 Y N 0.367 120.786 120.300 0.200 0.000 2.406 23 Y HA 0.522 5.072 4.550 0.000 0.000 0.340 23 Y C -0.412 175.439 175.900 -0.082 0.000 0.975 23 Y CA -0.823 57.339 58.100 0.104 0.000 1.056 23 Y CB 1.835 40.276 38.460 -0.032 0.000 1.210 23 Y HN 0.334 nan 8.280 nan 0.000 0.448 24 L N 4.579 125.602 121.223 -0.332 0.000 2.289 24 L HA 0.570 4.910 4.340 0.000 0.000 0.285 24 L C -1.136 175.427 176.870 -0.512 0.000 1.049 24 L CA -0.296 54.023 54.840 -0.869 0.000 0.804 24 L CB 0.506 41.636 42.059 -1.549 0.000 1.195 24 L HN 0.591 nan 8.230 nan 0.000 0.428 25 N N 3.461 121.789 118.700 -0.621 0.000 2.284 25 N HA 0.418 5.158 4.740 0.000 0.000 0.300 25 N C -1.600 173.627 175.510 -0.471 0.000 1.047 25 N CA -0.323 52.382 53.050 -0.574 0.000 0.821 25 N CB 1.958 39.780 38.487 -1.108 0.000 1.337 25 N HN 0.636 nan 8.380 nan 0.000 0.482 26 c N 3.814 122.326 118.600 -0.147 0.000 2.356 26 c HA 0.429 5.000 4.570 0.000 0.000 0.324 26 c C -0.952 173.287 174.090 0.248 0.000 1.167 26 c CA -0.755 55.606 56.329 0.053 0.000 1.420 26 c CB -1.354 41.171 42.510 0.025 0.000 2.036 26 c HN 0.658 nan 8.230 nan 0.000 0.435 27 Y N 5.578 126.056 120.300 0.297 0.000 2.327 27 Y HA 0.661 5.211 4.550 0.000 0.000 0.336 27 Y C -0.530 175.644 175.900 0.457 0.000 1.035 27 Y CA -0.366 57.964 58.100 0.383 0.000 1.165 27 Y CB 1.140 39.866 38.460 0.445 0.000 1.181 27 Y HN 0.514 nan 8.280 nan 0.000 0.494 28 V N 8.816 128.801 119.914 0.119 0.000 2.483 28 V HA 0.465 4.586 4.120 0.000 0.000 0.297 28 V C -1.240 174.992 176.094 0.231 0.000 1.027 28 V CA -0.875 61.477 62.300 0.087 0.000 0.855 28 V CB 0.836 32.669 31.823 0.016 0.000 0.995 28 V HN 0.709 nan 8.190 nan 0.000 0.424 29 Y N 0.641 120.973 120.300 0.053 0.000 2.638 29 Y HA 0.797 5.348 4.550 0.000 0.000 0.335 29 Y C 0.725 176.724 175.900 0.164 0.000 1.155 29 Y CA -0.605 57.529 58.100 0.056 0.000 1.046 29 Y CB 1.635 39.890 38.460 -0.341 0.000 1.303 29 Y HN 0.929 nan 8.280 nan 0.000 0.460 30 G N 0.361 109.267 108.800 0.178 0.000 2.148 30 G HA2 -0.286 3.674 3.960 0.000 0.000 0.254 30 G HA3 -0.286 3.674 3.960 0.000 0.000 0.254 30 G C -0.422 174.555 174.900 0.129 0.000 0.981 30 G CA 0.312 45.479 45.100 0.110 0.000 0.670 30 G HN 1.223 nan 8.290 nan 0.000 0.528 31 F N -0.462 119.540 119.950 0.087 0.000 2.403 31 F HA 0.913 5.440 4.527 0.000 0.000 0.326 31 F C 0.130 176.120 175.800 0.316 0.000 1.081 31 F CA -1.690 56.344 58.000 0.056 0.000 1.041 31 F CB 1.352 40.211 39.000 -0.235 0.000 1.234 31 F HN 0.179 nan 8.300 nan 0.000 0.503 32 H N 1.162 120.503 119.070 0.452 0.000 3.140 32 H HA 0.295 4.851 4.556 0.000 0.000 0.336 32 H C -3.009 172.599 175.328 0.467 0.000 1.142 32 H CA -1.361 54.961 56.048 0.456 0.000 1.308 32 H CB 2.990 32.907 29.762 0.259 0.000 1.970 32 H HN 0.470 nan 8.280 nan 0.000 0.521 33 P HA 0.157 nan 4.420 nan 0.000 0.277 33 P C -2.268 175.155 177.300 0.206 0.000 1.276 33 P CA -1.152 62.089 63.100 0.234 0.000 0.788 33 P CB 0.969 32.754 31.700 0.142 0.000 1.114 34 P HA -0.011 nan 4.420 nan 0.000 0.227 34 P C 0.050 177.327 177.300 -0.039 0.000 1.161 34 P CA 0.926 63.773 63.100 -0.421 0.000 0.788 34 P CB 0.169 31.168 31.700 -1.168 0.000 0.822 35 Q N 0.800 120.574 119.800 -0.043 0.000 2.274 35 Q HA 0.402 4.742 4.340 0.000 0.000 0.280 35 Q C 0.143 176.155 176.000 0.020 0.000 1.047 35 Q CA 0.953 56.734 55.803 -0.037 0.000 0.907 35 Q CB 0.243 28.937 28.738 -0.073 0.000 1.171 35 Q HN 0.222 nan 8.270 nan 0.000 0.381 36 I N 0.748 121.304 120.570 -0.023 0.000 2.800 36 I HA 0.227 4.397 4.170 0.000 0.000 0.294 36 I C -1.507 174.559 176.117 -0.086 0.000 1.538 36 I CA -0.439 60.818 61.300 -0.071 0.000 1.010 36 I CB 1.974 39.787 38.000 -0.311 0.000 1.381 36 I HN 0.599 nan 8.210 nan 0.000 0.462 37 E N 6.936 127.085 120.200 -0.086 0.000 2.210 37 E HA 0.627 4.977 4.350 0.000 0.000 0.266 37 E C -1.375 175.178 176.600 -0.079 0.000 0.883 37 E CA -0.628 55.730 56.400 -0.070 0.000 0.761 37 E CB 2.814 32.485 29.700 -0.050 0.000 1.156 37 E HN 0.356 nan 8.360 nan 0.000 0.412 38 I N 2.802 123.332 120.570 -0.065 0.000 2.468 38 I HA 0.281 4.451 4.170 0.000 0.000 0.284 38 I C -1.096 174.995 176.117 -0.042 0.000 1.038 38 I CA -0.679 60.586 61.300 -0.058 0.000 1.083 38 I CB 1.542 39.511 38.000 -0.052 0.000 1.223 38 I HN 0.305 nan 8.210 nan 0.000 0.443 39 D N 7.306 127.685 120.400 -0.034 0.000 2.505 39 D HA 0.475 5.115 4.640 0.000 0.000 0.249 39 D C -0.433 175.854 176.300 -0.022 0.000 1.082 39 D CA -0.337 53.645 54.000 -0.029 0.000 0.839 39 D CB 2.963 43.750 40.800 -0.022 0.000 1.317 39 D HN 0.282 nan 8.370 nan 0.000 0.497 40 L N 2.301 123.506 121.223 -0.029 0.000 2.305 40 L HA 0.376 4.716 4.340 0.000 0.000 0.281 40 L C -0.011 176.867 176.870 0.013 0.000 1.085 40 L CA -0.459 54.368 54.840 -0.022 0.000 0.813 40 L CB 0.649 42.670 42.059 -0.062 0.000 1.157 40 L HN 0.149 nan 8.230 nan 0.000 0.436 41 L N 4.173 125.421 121.223 0.041 0.000 2.334 41 L HA 0.533 4.873 4.340 0.000 0.000 0.276 41 L C -0.242 176.658 176.870 0.049 0.000 1.014 41 L CA -0.690 54.172 54.840 0.035 0.000 0.815 41 L CB 1.948 44.021 42.059 0.023 0.000 1.268 41 L HN 0.534 nan 8.230 nan 0.000 0.428 42 K N 3.331 123.714 120.400 -0.029 0.000 2.413 42 K HA 0.273 4.593 4.320 0.000 0.000 0.257 42 K C -0.369 176.119 176.600 -0.187 0.000 0.946 42 K CA -0.507 55.637 56.287 -0.238 0.000 0.823 42 K CB 0.768 33.155 32.500 -0.188 0.000 1.109 42 K HN 0.634 nan 8.250 nan 0.000 0.427 43 N N 3.321 121.893 118.700 -0.214 0.000 2.716 43 N HA -0.227 4.513 4.740 0.000 0.000 0.250 43 N C 0.501 175.977 175.510 -0.057 0.000 1.033 43 N CA 1.498 54.483 53.050 -0.109 0.000 0.727 43 N CB -1.284 37.144 38.487 -0.097 0.000 0.950 43 N HN 1.119 nan 8.380 nan 0.000 0.541 44 G N -1.386 107.391 108.800 -0.039 0.000 2.179 44 G HA2 -0.309 3.651 3.960 0.000 0.000 0.260 44 G HA3 -0.309 3.651 3.960 0.000 0.000 0.260 44 G C -0.264 174.628 174.900 -0.014 0.000 0.977 44 G CA 0.729 45.820 45.100 -0.016 0.000 0.641 44 G HN 0.527 nan 8.290 nan 0.000 0.533 45 E N -0.032 120.155 120.200 -0.020 0.000 2.256 45 E HA 0.391 4.741 4.350 0.000 0.000 0.267 45 E C -0.209 176.388 176.600 -0.006 0.000 0.892 45 E CA -1.001 55.391 56.400 -0.013 0.000 0.775 45 E CB 1.838 31.529 29.700 -0.015 0.000 1.207 45 E HN 0.291 nan 8.360 nan 0.000 0.420 46 K N 3.115 123.513 120.400 -0.004 0.000 2.416 46 K HA 0.167 4.487 4.320 0.000 0.000 0.283 46 K C 0.125 176.728 176.600 0.004 0.000 1.037 46 K CA -0.089 56.197 56.287 -0.001 0.000 0.995 46 K CB 0.118 32.614 32.500 -0.007 0.000 0.938 46 K HN 0.509 nan 8.250 nan 0.000 0.475 47 I N 0.090 120.668 120.570 0.012 0.000 2.822 47 I HA 0.412 4.582 4.170 0.000 0.000 0.312 47 I C -0.291 175.825 176.117 -0.001 0.000 1.011 47 I CA -1.219 60.092 61.300 0.019 0.000 1.105 47 I CB 1.282 39.315 38.000 0.055 0.000 1.291 47 I HN 0.434 nan 8.210 nan 0.000 0.474 48 K N 2.274 122.673 120.400 -0.001 0.000 2.412 48 K HA 0.299 4.620 4.320 0.000 0.000 0.281 48 K C -0.422 176.156 176.600 -0.036 0.000 1.027 48 K CA 0.156 56.434 56.287 -0.016 0.000 0.989 48 K CB 0.498 32.995 32.500 -0.005 0.000 0.935 48 K HN 0.929 nan 8.250 nan 0.000 0.475 49 S N 2.102 117.763 115.700 -0.064 0.000 2.607 49 S HA 0.425 4.895 4.470 0.000 0.000 0.273 49 S C -1.102 173.400 174.600 -0.163 0.000 1.148 49 S CA -1.145 56.985 58.200 -0.118 0.000 0.833 49 S CB 1.630 64.753 63.200 -0.128 0.000 1.130 49 S HN 0.633 nan 8.310 nan 0.000 0.470 50 E N 0.048 120.057 120.200 -0.318 0.000 2.235 50 E HA 0.511 4.861 4.350 0.000 0.000 0.265 50 E C -1.089 175.230 176.600 -0.467 0.000 0.940 50 E CA -0.724 55.460 56.400 -0.359 0.000 0.819 50 E CB 1.885 31.359 29.700 -0.376 0.000 1.206 50 E HN 0.626 nan 8.360 nan 0.000 0.409 51 Q N 1.293 120.968 119.800 -0.208 0.000 2.356 51 Q HA 0.332 4.672 4.340 0.000 0.000 0.270 51 Q C -0.903 175.127 176.000 0.049 0.000 1.058 51 Q CA -0.670 55.092 55.803 -0.068 0.000 0.802 51 Q CB 1.661 30.382 28.738 -0.029 0.000 1.303 51 Q HN 0.671 nan 8.270 nan 0.000 0.444 52 S N 2.527 118.314 115.700 0.145 0.000 2.596 52 S HA 0.190 4.660 4.470 0.000 0.000 0.260 52 S C -0.177 174.482 174.600 0.098 0.000 1.336 52 S CA -0.582 57.712 58.200 0.156 0.000 0.993 52 S CB 0.551 63.872 63.200 0.201 0.000 0.923 52 S HN 0.611 nan 8.310 nan 0.000 0.567 53 D N 0.835 121.279 120.400 0.073 0.000 2.350 53 D HA 0.205 4.845 4.640 0.000 0.000 0.249 53 D C 0.030 176.343 176.300 0.022 0.000 1.119 53 D CA -0.349 53.676 54.000 0.041 0.000 0.886 53 D CB 0.714 41.532 40.800 0.030 0.000 1.195 53 D HN 0.474 nan 8.370 nan 0.000 0.437 54 L N 2.204 123.443 121.223 0.026 0.000 2.601 54 L HA 0.027 4.367 4.340 0.000 0.000 0.277 54 L C 0.222 177.108 176.870 0.025 0.000 1.219 54 L CA 1.112 55.972 54.840 0.033 0.000 0.915 54 L CB 0.188 42.258 42.059 0.019 0.000 1.160 54 L HN 0.248 nan 8.230 nan 0.000 0.494 55 S N 3.626 119.266 115.700 -0.101 0.000 2.685 55 S HA 0.892 5.362 4.470 0.000 0.000 0.282 55 S C -1.205 173.209 174.600 -0.309 0.000 1.159 55 S CA -0.442 57.581 58.200 -0.295 0.000 0.833 55 S CB 1.007 63.871 63.200 -0.559 0.000 1.151 55 S HN 0.532 nan 8.310 nan 0.000 0.485 56 F N -0.790 118.989 119.950 -0.285 0.000 2.686 56 F HA 0.823 5.351 4.527 0.000 0.000 0.311 56 F C -0.422 175.427 175.800 0.081 0.000 1.128 56 F CA -0.868 57.029 58.000 -0.173 0.000 0.946 56 F CB 0.794 39.520 39.000 -0.457 0.000 1.336 56 F HN 0.390 nan 8.300 nan 0.000 0.457 57 S N 0.552 116.463 115.700 0.351 0.000 2.719 57 S HA 0.323 4.793 4.470 0.000 0.000 0.285 57 S C 0.921 175.543 174.600 0.037 0.000 1.137 57 S CA -0.803 57.505 58.200 0.180 0.000 1.012 57 S CB 1.410 64.687 63.200 0.129 0.000 1.134 57 S HN 0.801 nan 8.310 nan 0.000 0.544 58 K N 0.779 121.123 120.400 -0.092 0.000 2.209 58 K HA -0.146 4.174 4.320 0.000 0.000 0.204 58 K C 0.447 176.780 176.600 -0.444 0.000 1.048 58 K CA 1.570 57.704 56.287 -0.255 0.000 0.940 58 K CB -0.227 32.163 32.500 -0.182 0.000 0.729 58 K HN 0.637 nan 8.250 nan 0.000 0.451 59 D N -2.025 118.214 120.400 -0.268 0.000 2.358 59 D HA -0.073 4.567 4.640 0.000 0.000 0.224 59 D C -0.241 175.996 176.300 -0.106 0.000 1.123 59 D CA -0.210 53.655 54.000 -0.225 0.000 0.833 59 D CB -0.623 40.143 40.800 -0.057 0.000 0.946 59 D HN 0.389 nan 8.370 nan 0.000 0.505 60 W N 0.067 121.321 121.300 -0.078 0.000 2.062 60 W HA -0.298 4.362 4.660 0.000 0.000 0.257 60 W C 0.483 176.785 176.519 -0.361 0.000 1.024 60 W CA 0.465 57.632 57.345 -0.297 0.000 0.471 60 W CB -2.394 26.869 29.460 -0.329 0.000 2.039 60 W HN 0.209 nan 8.180 nan 0.000 1.321 61 S N 0.739 116.441 115.700 0.003 0.000 2.576 61 S HA 0.581 5.052 4.470 0.000 0.000 0.276 61 S C -0.197 174.260 174.600 -0.239 0.000 1.339 61 S CA -0.556 57.621 58.200 -0.038 0.000 1.039 61 S CB 0.856 64.096 63.200 0.067 0.000 0.902 61 S HN 0.073 nan 8.310 nan 0.000 0.516 62 F N 1.525 121.284 119.950 -0.318 0.000 2.380 62 F HA 0.585 5.112 4.527 0.000 0.000 0.321 62 F C 0.160 175.679 175.800 -0.469 0.000 1.103 62 F CA -0.635 57.064 58.000 -0.501 0.000 1.067 62 F CB 0.983 39.406 39.000 -0.962 0.000 1.265 62 F HN 0.763 nan 8.300 nan 0.000 0.517 63 Y N -0.356 119.960 120.300 0.026 0.000 2.504 63 Y HA 0.828 5.378 4.550 0.000 0.000 0.344 63 Y C -2.058 174.019 175.900 0.294 0.000 1.023 63 Y CA -1.731 56.465 58.100 0.161 0.000 1.020 63 Y CB 1.115 39.673 38.460 0.165 0.000 1.282 63 Y HN 0.463 nan 8.280 nan 0.000 0.454 64 L N 3.949 125.464 121.223 0.486 0.000 2.434 64 L HA 0.557 4.898 4.340 0.000 0.000 0.260 64 L C -1.654 175.490 176.870 0.456 0.000 0.983 64 L CA -1.110 53.968 54.840 0.395 0.000 0.820 64 L CB 2.595 44.842 42.059 0.312 0.000 1.361 64 L HN 0.746 nan 8.230 nan 0.000 0.410 65 L N 1.566 123.040 121.223 0.417 0.000 2.313 65 L HA 0.602 4.942 4.340 0.000 0.000 0.283 65 L C -0.353 176.677 176.870 0.266 0.000 1.013 65 L CA 0.228 55.302 54.840 0.391 0.000 0.816 65 L CB 1.857 44.134 42.059 0.363 0.000 1.236 65 L HN 0.537 nan 8.230 nan 0.000 0.419 66 S N 3.599 119.397 115.700 0.163 0.000 2.437 66 S HA 0.768 5.238 4.470 0.000 0.000 0.305 66 S C -0.985 173.614 174.600 -0.001 0.000 1.109 66 S CA -0.354 57.853 58.200 0.012 0.000 1.099 66 S CB 0.080 63.270 63.200 -0.016 0.000 1.004 66 S HN 0.877 nan 8.310 nan 0.000 0.475 67 H N 0.952 119.991 119.070 -0.051 0.000 3.012 67 H HA 0.855 5.411 4.556 0.000 0.000 0.367 67 H C -0.921 174.373 175.328 -0.055 0.000 1.211 67 H CA -1.004 54.992 56.048 -0.087 0.000 1.139 67 H CB 1.256 30.976 29.762 -0.069 0.000 1.838 67 H HN 0.685 nan 8.280 nan 0.000 0.550 68 A N 1.720 124.567 122.820 0.046 0.000 2.517 68 A HA 0.421 4.741 4.320 0.000 0.000 0.297 68 A C -0.969 176.655 177.584 0.067 0.000 1.050 68 A CA -1.006 51.047 52.037 0.027 0.000 0.694 68 A CB 1.243 20.199 19.000 -0.074 0.000 1.277 68 A HN 0.811 nan 8.150 nan 0.000 0.400 69 E N 0.741 120.994 120.200 0.088 0.000 2.392 69 E HA 0.447 4.797 4.350 0.000 0.000 0.264 69 E C -0.737 175.882 176.600 0.032 0.000 1.024 69 E CA 0.519 56.866 56.400 -0.088 0.000 0.903 69 E CB 0.636 30.250 29.700 -0.143 0.000 0.963 69 E HN 0.628 nan 8.360 nan 0.000 0.432 70 F N -1.357 118.400 119.950 -0.322 0.000 2.668 70 F HA 0.441 4.968 4.527 0.000 0.000 0.309 70 F C -1.173 174.503 175.800 -0.207 0.000 1.117 70 F CA -1.311 56.544 58.000 -0.242 0.000 0.951 70 F CB 1.161 39.944 39.000 -0.362 0.000 1.323 70 F HN 0.058 nan 8.300 nan 0.000 0.451 71 T N 4.529 118.870 114.554 -0.354 0.000 2.893 71 T HA 0.450 4.800 4.350 0.000 0.000 0.324 71 T C -2.684 171.789 174.700 -0.377 0.000 1.082 71 T CA -1.103 60.741 62.100 -0.426 0.000 0.983 71 T CB 0.987 69.745 68.868 -0.184 0.000 1.005 71 T HN 0.463 nan 8.240 nan 0.000 0.475 72 P HA 0.234 nan 4.420 nan 0.000 0.270 72 P C -0.606 176.723 177.300 0.048 0.000 1.223 72 P CA -0.271 62.748 63.100 -0.134 0.000 0.785 72 P CB 0.660 32.334 31.700 -0.044 0.000 0.923 73 N N -2.373 116.433 118.700 0.177 0.000 3.116 73 N HA 0.111 4.851 4.740 0.000 0.000 0.244 73 N C 0.430 176.019 175.510 0.131 0.000 1.485 73 N CA -0.685 52.434 53.050 0.116 0.000 0.884 73 N CB -0.024 38.512 38.487 0.083 0.000 1.415 73 N HN 0.158 nan 8.380 nan 0.000 0.524 74 S N -0.939 114.810 115.700 0.081 0.000 2.447 74 S HA -0.036 4.434 4.470 0.000 0.000 0.233 74 S C 0.877 175.517 174.600 0.067 0.000 1.006 74 S CA 0.942 59.181 58.200 0.065 0.000 0.957 74 S CB -0.240 62.984 63.200 0.039 0.000 0.773 74 S HN 0.476 nan 8.310 nan 0.000 0.507 75 K N 0.885 121.327 120.400 0.070 0.000 2.214 75 K HA 0.201 4.521 4.320 0.000 0.000 0.201 75 K C -0.108 176.523 176.600 0.052 0.000 1.049 75 K CA 0.251 56.568 56.287 0.049 0.000 0.978 75 K CB -0.639 31.880 32.500 0.032 0.000 0.842 75 K HN 0.368 nan 8.250 nan 0.000 0.474 76 D N 3.055 123.503 120.400 0.079 0.000 2.417 76 D HA 0.020 4.660 4.640 0.000 0.000 0.250 76 D C 0.191 176.505 176.300 0.024 0.000 1.166 76 D CA 0.498 54.498 54.000 -0.001 0.000 0.881 76 D CB 0.738 41.550 40.800 0.020 0.000 1.164 76 D HN -0.081 nan 8.370 nan 0.000 0.467 77 Q N 1.803 121.541 119.800 -0.103 0.000 2.241 77 Q HA 0.365 4.706 4.340 0.000 0.000 0.254 77 Q C -0.698 175.202 176.000 -0.168 0.000 0.917 77 Q CA -0.441 55.364 55.803 0.004 0.000 0.919 77 Q CB 1.181 29.924 28.738 0.008 0.000 1.237 77 Q HN 0.397 nan 8.270 nan 0.000 0.434 78 Y N -0.236 120.243 120.300 0.297 0.000 2.524 78 Y HA 0.564 5.114 4.550 0.000 0.000 0.344 78 Y C 0.411 176.419 175.900 0.181 0.000 1.012 78 Y CA -0.456 57.760 58.100 0.193 0.000 1.068 78 Y CB 2.276 40.781 38.460 0.075 0.000 1.249 78 Y HN 0.695 nan 8.280 nan 0.000 0.468 79 S N 0.023 115.869 115.700 0.243 0.000 2.656 79 S HA 0.661 5.131 4.470 0.000 0.000 0.273 79 S C -1.783 172.873 174.600 0.094 0.000 1.168 79 S CA -0.908 57.393 58.200 0.169 0.000 0.817 79 S CB 1.566 64.839 63.200 0.121 0.000 1.146 79 S HN 0.871 nan 8.310 nan 0.000 0.475 80 c N 1.229 119.873 118.600 0.074 0.000 2.441 80 c HA 0.822 5.393 4.570 0.000 0.000 0.318 80 c C -0.339 173.767 174.090 0.026 0.000 1.222 80 c CA -0.358 55.993 56.329 0.036 0.000 1.474 80 c CB 0.815 43.347 42.510 0.037 0.000 2.125 80 c HN 1.033 nan 8.230 nan 0.000 0.479 81 R N 4.514 125.018 120.500 0.006 0.000 2.387 81 R HA 0.787 5.127 4.340 0.000 0.000 0.314 81 R C -1.681 174.604 176.300 -0.025 0.000 0.958 81 R CA -0.335 55.763 56.100 -0.004 0.000 0.846 81 R CB 1.423 31.721 30.300 -0.004 0.000 1.147 81 R HN 0.654 nan 8.270 nan 0.000 0.447 82 V N 4.686 124.579 119.914 -0.035 0.000 2.540 82 V HA 0.412 4.532 4.120 0.000 0.000 0.302 82 V C -0.628 175.437 176.094 -0.049 0.000 1.035 82 V CA -0.860 61.401 62.300 -0.064 0.000 0.873 82 V CB 1.943 33.705 31.823 -0.102 0.000 0.992 82 V HN 0.748 nan 8.190 nan 0.000 0.428 83 K N 4.009 124.380 120.400 -0.048 0.000 2.292 83 K HA 0.648 4.968 4.320 0.000 0.000 0.257 83 K C -0.938 175.675 176.600 0.022 0.000 0.940 83 K CA -0.704 55.572 56.287 -0.018 0.000 0.811 83 K CB 1.808 34.293 32.500 -0.025 0.000 1.120 83 K HN 0.811 nan 8.250 nan 0.000 0.428 84 H N 1.613 120.625 119.070 -0.097 0.000 3.037 84 H HA 0.083 4.639 4.556 0.000 0.000 0.355 84 H C 0.267 175.568 175.328 -0.045 0.000 1.263 84 H CA -0.538 55.453 56.048 -0.094 0.000 1.129 84 H CB 2.156 31.837 29.762 -0.134 0.000 1.861 84 H HN 0.361 nan 8.280 nan 0.000 0.546 85 V N 2.839 122.462 119.914 -0.485 0.000 2.380 85 V HA -0.259 3.861 4.120 0.000 0.000 0.251 85 V C 2.207 178.248 176.094 -0.089 0.000 1.063 85 V CA 3.180 65.316 62.300 -0.274 0.000 1.055 85 V CB -0.616 31.033 31.823 -0.290 0.000 0.657 85 V HN 0.930 nan 8.190 nan 0.000 0.455 86 T N -2.038 112.558 114.554 0.068 0.000 3.113 86 T HA 0.101 4.451 4.350 0.000 0.000 0.263 86 T C 0.529 175.291 174.700 0.105 0.000 1.143 86 T CA 0.324 62.515 62.100 0.151 0.000 1.090 86 T CB -0.497 68.537 68.868 0.276 0.000 0.922 86 T HN 0.383 nan 8.240 nan 0.000 0.521 87 L N 1.605 122.881 121.223 0.088 0.000 2.280 87 L HA 0.424 4.764 4.340 0.000 0.000 0.287 87 L C 1.163 178.046 176.870 0.022 0.000 1.023 87 L CA -0.734 54.135 54.840 0.048 0.000 0.819 87 L CB 1.612 43.697 42.059 0.042 0.000 1.212 87 L HN 0.070 nan 8.230 nan 0.000 0.420 88 E N 1.839 122.049 120.200 0.016 0.000 2.150 88 E HA -0.111 4.239 4.350 0.000 0.000 0.193 88 E C -0.027 176.575 176.600 0.003 0.000 0.985 88 E CA 1.002 57.406 56.400 0.007 0.000 0.814 88 E CB 0.246 29.950 29.700 0.007 0.000 0.752 88 E HN 0.624 nan 8.360 nan 0.000 0.466 89 Q N -0.318 119.484 119.800 0.004 0.000 2.495 89 Q HA 0.340 4.680 4.340 0.000 0.000 0.287 89 Q C -2.670 173.331 176.000 0.001 0.000 1.078 89 Q CA -2.231 53.573 55.803 0.001 0.000 0.793 89 Q CB 2.146 30.884 28.738 0.001 0.000 1.459 89 Q HN -0.127 nan 8.270 nan 0.000 0.422 90 P HA 0.007 nan 4.420 nan 0.000 0.266 90 P C -1.164 176.134 177.300 -0.003 0.000 1.195 90 P CA 0.134 63.231 63.100 -0.005 0.000 0.768 90 P CB 0.497 32.193 31.700 -0.008 0.000 0.838 91 R N 3.035 123.531 120.500 -0.008 0.000 2.346 91 R HA 0.541 4.881 4.340 0.000 0.000 0.311 91 R C -0.713 175.588 176.300 0.002 0.000 0.983 91 R CA -0.618 55.480 56.100 -0.004 0.000 0.880 91 R CB 0.411 30.705 30.300 -0.011 0.000 1.100 91 R HN 0.449 nan 8.270 nan 0.000 0.453 92 I N 4.525 125.103 120.570 0.013 0.000 2.378 92 I HA 0.295 4.465 4.170 0.000 0.000 0.291 92 I C -0.753 175.388 176.117 0.040 0.000 0.992 92 I CA -0.935 60.380 61.300 0.025 0.000 1.154 92 I CB 2.119 40.135 38.000 0.026 0.000 1.315 92 I HN 0.271 nan 8.210 nan 0.000 0.448 93 V N 6.708 126.656 119.914 0.058 0.000 2.409 93 V HA 0.347 4.467 4.120 0.000 0.000 0.291 93 V C 0.033 176.200 176.094 0.120 0.000 1.020 93 V CA -0.955 61.395 62.300 0.083 0.000 0.848 93 V CB 1.704 33.581 31.823 0.090 0.000 0.990 93 V HN 0.609 nan 8.190 nan 0.000 0.430 94 K N 2.904 123.380 120.400 0.127 0.000 2.185 94 K HA 0.199 4.520 4.320 0.000 0.000 0.271 94 K C -0.570 176.184 176.600 0.256 0.000 1.013 94 K CA -0.583 55.805 56.287 0.168 0.000 0.943 94 K CB 1.322 33.890 32.500 0.114 0.000 0.998 94 K HN 0.675 nan 8.250 nan 0.000 0.468 95 W N 4.415 125.775 121.300 0.100 0.000 2.446 95 W HA -0.011 4.650 4.660 0.000 0.000 0.316 95 W C -0.352 176.236 176.519 0.115 0.000 1.376 95 W CA -0.276 57.137 57.345 0.113 0.000 1.300 95 W CB 0.031 29.568 29.460 0.128 0.000 1.351 95 W HN 0.414 nan 8.180 nan 0.000 0.530 96 D N 6.265 126.601 120.400 -0.106 0.000 2.443 96 D HA 0.102 4.743 4.640 0.000 0.000 0.221 96 D C 1.436 177.407 176.300 -0.548 0.000 1.097 96 D CA -0.378 53.456 54.000 -0.276 0.000 0.865 96 D CB 0.654 41.412 40.800 -0.069 0.000 1.034 96 D HN 0.647 nan 8.370 nan 0.000 0.511 97 R N 1.955 121.905 120.500 -0.917 0.000 2.316 97 R HA 0.042 4.382 4.340 0.000 0.000 0.202 97 R C -0.156 175.960 176.300 -0.307 0.000 1.029 97 R CA 0.497 56.067 56.100 -0.884 0.000 1.018 97 R CB 0.239 29.823 30.300 -1.193 0.000 0.888 97 R HN 0.123 nan 8.270 nan 0.000 0.471 98 D N 0.840 121.107 120.400 -0.221 0.000 2.340 98 D HA 0.148 4.788 4.640 0.000 0.000 0.217 98 D C 0.624 176.896 176.300 -0.046 0.000 1.081 98 D CA -0.029 53.911 54.000 -0.100 0.000 0.842 98 D CB 0.309 41.056 40.800 -0.088 0.000 0.934 98 D HN 0.182 nan 8.370 nan 0.000 0.511 99 L N 0.000 121.205 121.223 -0.030 0.000 2.949 99 L HA 0.000 4.340 4.340 0.000 0.000 0.249 99 L CA 0.000 54.847 54.840 0.011 0.000 0.813 99 L CB 0.000 42.085 42.059 0.043 0.000 0.961 99 L HN 0.000 nan 8.230 nan 0.000 0.502