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 1ezv_1_Y DATA FIRST_RESID 1 DATA SEQUENCE DIELTQTPVS LAASLGDRVT IScRASQDIN NFLNWYQQKP DGTIKLLIYY DATA SEQUENCE TSRLHAGVPS RFSGSGSGTD YSLTISNLEP EDIATYFcQH HIKFPWTFGA DATA SEQUENCE GTKLEIK 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 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.318 176.300 0.030 0.000 2.045 1 D CA 0.000 54.037 54.000 0.062 0.000 0.868 1 D CB 0.000 40.843 40.800 0.072 0.000 0.688 2 I N 2.073 122.637 120.570 -0.010 0.000 2.662 2 I HA 0.360 4.530 4.170 0.000 0.000 0.291 2 I C 0.575 176.691 176.117 -0.001 0.000 1.046 2 I CA -0.096 61.148 61.300 -0.094 0.000 1.361 2 I CB 0.746 38.511 38.000 -0.391 0.000 1.429 2 I HN 0.280 nan 8.210 nan 0.000 0.558 3 E N 5.148 125.351 120.200 0.006 0.000 2.292 3 E HA 0.679 5.029 4.350 0.000 0.000 0.272 3 E C -1.703 174.927 176.600 0.050 0.000 0.881 3 E CA -0.915 55.521 56.400 0.060 0.000 0.754 3 E CB 1.717 31.457 29.700 0.067 0.000 1.201 3 E HN 0.252 nan 8.360 nan 0.000 0.425 4 L N 1.655 122.926 121.223 0.080 0.000 2.334 4 L HA 0.465 4.805 4.340 0.000 0.000 0.275 4 L C -0.163 176.751 176.870 0.072 0.000 1.036 4 L CA -0.329 54.550 54.840 0.065 0.000 0.807 4 L CB 2.076 44.168 42.059 0.055 0.000 1.231 4 L HN 0.661 nan 8.230 nan 0.000 0.438 5 T N 1.664 116.255 114.554 0.063 0.000 2.912 5 T HA 0.287 4.637 4.350 0.000 0.000 0.326 5 T C -0.397 174.344 174.700 0.068 0.000 1.080 5 T CA -0.540 61.597 62.100 0.062 0.000 1.000 5 T CB 0.562 69.462 68.868 0.053 0.000 1.008 5 T HN 0.413 nan 8.240 nan 0.000 0.473 6 Q N 2.364 122.204 119.800 0.067 0.000 2.344 6 Q HA 0.336 4.676 4.340 0.000 0.000 0.253 6 Q C 0.015 176.060 176.000 0.075 0.000 1.050 6 Q CA -0.059 55.792 55.803 0.079 0.000 0.912 6 Q CB 0.820 29.595 28.738 0.061 0.000 1.258 6 Q HN 0.544 nan 8.270 nan 0.000 0.443 7 T N 3.667 118.274 114.554 0.088 0.000 2.861 7 T HA 0.530 4.880 4.350 0.000 0.000 0.287 7 T C -2.605 172.137 174.700 0.070 0.000 1.003 7 T CA -2.213 59.927 62.100 0.066 0.000 0.977 7 T CB 1.457 70.356 68.868 0.052 0.000 0.996 7 T HN 0.270 nan 8.240 nan 0.000 0.448 8 P HA 0.293 nan 4.420 nan 0.000 0.277 8 P C -0.692 176.628 177.300 0.034 0.000 1.240 8 P CA -0.405 62.714 63.100 0.031 0.000 0.798 8 P CB 0.755 32.465 31.700 0.016 0.000 0.979 9 V N 1.875 121.805 119.914 0.027 0.000 2.372 9 V HA 0.070 4.190 4.120 0.000 0.000 0.261 9 V C 0.818 176.924 176.094 0.019 0.000 1.055 9 V CA 0.097 62.411 62.300 0.023 0.000 0.930 9 V CB -0.490 31.346 31.823 0.022 0.000 1.031 9 V HN 0.780 nan 8.190 nan 0.000 0.479 10 S N 3.045 118.758 115.700 0.020 0.000 3.783 10 S HA -0.159 4.311 4.470 0.000 0.000 0.360 10 S C -0.245 174.367 174.600 0.020 0.000 1.006 10 S CA 0.160 58.374 58.200 0.024 0.000 1.115 10 S CB -1.076 62.137 63.200 0.022 0.000 0.893 10 S HN 0.579 nan 8.310 nan 0.000 0.475 11 L N 1.230 122.462 121.223 0.014 0.000 2.375 11 L HA 0.781 5.121 4.340 0.000 0.000 0.271 11 L C 0.400 177.272 176.870 0.003 0.000 1.107 11 L CA 0.647 55.490 54.840 0.006 0.000 0.806 11 L CB 1.002 43.060 42.059 -0.002 0.000 1.146 11 L HN 0.429 nan 8.230 nan 0.000 0.447 12 A N 2.889 125.710 122.820 0.002 0.000 2.313 12 A HA 1.003 5.323 4.320 0.000 0.000 0.323 12 A C -0.704 176.875 177.584 -0.009 0.000 1.133 12 A CA 0.166 52.204 52.037 0.002 0.000 0.847 12 A CB 1.400 20.405 19.000 0.009 0.000 1.308 12 A HN 1.040 nan 8.150 nan 0.000 0.475 13 A N -0.617 122.197 122.820 -0.010 0.000 2.765 13 A HA 0.835 5.155 4.320 0.000 0.000 0.305 13 A C 0.140 177.716 177.584 -0.012 0.000 1.229 13 A CA 0.147 52.173 52.037 -0.018 0.000 0.653 13 A CB 0.098 19.077 19.000 -0.035 0.000 1.375 13 A HN 0.999 nan 8.150 nan 0.000 0.540 14 S N -1.434 114.256 115.700 -0.018 0.000 2.561 14 S HA 0.519 4.989 4.470 0.000 0.000 0.282 14 S C 0.167 174.760 174.600 -0.012 0.000 1.123 14 S CA -0.262 57.930 58.200 -0.012 0.000 1.011 14 S CB 0.129 63.320 63.200 -0.014 0.000 1.244 14 S HN 0.483 nan 8.310 nan 0.000 0.503 15 L N 1.265 122.482 121.223 -0.010 0.000 2.783 15 L HA 0.451 4.791 4.340 0.000 0.000 0.236 15 L C 0.831 177.694 176.870 -0.012 0.000 1.225 15 L CA 0.196 55.032 54.840 -0.006 0.000 1.026 15 L CB 0.013 42.072 42.059 -0.001 0.000 1.314 15 L HN 0.797 nan 8.230 nan 0.000 0.489 16 G N -0.208 108.578 108.800 -0.023 0.000 3.373 16 G HA2 0.186 4.146 3.960 0.000 0.000 0.235 16 G HA3 0.186 4.146 3.960 0.000 0.000 0.235 16 G C -1.330 173.545 174.900 -0.041 0.000 3.905 16 G CA -0.543 44.538 45.100 -0.031 0.000 0.462 16 G HN 0.143 nan 8.290 nan 0.000 0.298 17 D N -0.438 119.929 120.400 -0.055 0.000 2.622 17 D HA 0.522 5.162 4.640 0.000 0.000 0.255 17 D C 0.178 176.426 176.300 -0.086 0.000 1.246 17 D CA -1.060 52.903 54.000 -0.062 0.000 0.795 17 D CB 1.114 41.885 40.800 -0.048 0.000 1.369 17 D HN 0.346 nan 8.370 nan 0.000 0.425 18 R N -0.411 120.035 120.500 -0.090 0.000 2.784 18 R HA 0.598 4.938 4.340 0.000 0.000 0.266 18 R C -0.161 176.070 176.300 -0.116 0.000 1.044 18 R CA -0.757 55.274 56.100 -0.115 0.000 1.151 18 R CB 0.306 30.545 30.300 -0.101 0.000 1.037 18 R HN 0.343 nan 8.270 nan 0.000 0.478 19 V N -0.207 119.620 119.914 -0.146 0.000 3.023 19 V HA 0.470 4.590 4.120 0.000 0.000 0.294 19 V C -1.572 174.424 176.094 -0.163 0.000 1.324 19 V CA -0.359 61.857 62.300 -0.141 0.000 0.979 19 V CB 2.894 34.625 31.823 -0.153 0.000 1.093 19 V HN 0.943 nan 8.190 nan 0.000 0.434 20 T N 7.886 122.365 114.554 -0.124 0.000 2.991 20 T HA 0.560 4.910 4.350 0.000 0.000 0.347 20 T C -0.143 174.509 174.700 -0.079 0.000 1.122 20 T CA -0.096 61.934 62.100 -0.117 0.000 1.062 20 T CB 0.364 69.183 68.868 -0.082 0.000 1.043 20 T HN 0.566 nan 8.240 nan 0.000 0.491 21 I N 2.328 122.838 120.570 -0.100 0.000 3.021 21 I HA 0.558 4.729 4.170 0.000 0.000 0.303 21 I C 0.839 177.030 176.117 0.124 0.000 1.044 21 I CA -0.415 60.894 61.300 0.015 0.000 1.266 21 I CB 0.971 38.997 38.000 0.043 0.000 1.447 21 I HN 0.620 nan 8.210 nan 0.000 0.593 22 S N 2.024 117.881 115.700 0.261 0.000 2.607 22 S HA 0.667 5.137 4.470 0.000 0.000 0.273 22 S C -1.336 173.479 174.600 0.357 0.000 1.148 22 S CA -0.779 57.622 58.200 0.335 0.000 0.833 22 S CB 1.801 65.103 63.200 0.171 0.000 1.130 22 S HN 0.639 nan 8.310 nan 0.000 0.470 23 c N 1.393 120.197 118.600 0.341 0.000 2.446 23 c HA 0.759 5.329 4.570 0.000 0.000 0.329 23 c C -0.196 174.018 174.090 0.206 0.000 1.166 23 c CA -0.549 55.889 56.329 0.181 0.000 1.341 23 c CB 1.033 43.527 42.510 -0.027 0.000 1.970 23 c HN 1.002 nan 8.230 nan 0.000 0.452 24 R N 2.263 122.839 120.500 0.128 0.000 2.494 24 R HA 0.765 5.105 4.340 0.000 0.000 0.305 24 R C -0.497 175.850 176.300 0.078 0.000 0.959 24 R CA -0.064 56.098 56.100 0.104 0.000 0.864 24 R CB 1.223 31.560 30.300 0.061 0.000 1.159 24 R HN 0.868 nan 8.270 nan 0.000 0.446 25 A N 2.033 124.899 122.820 0.077 0.000 2.320 25 A HA 0.338 4.658 4.320 0.000 0.000 0.334 25 A C 0.891 178.479 177.584 0.007 0.000 1.147 25 A CA -0.378 51.676 52.037 0.029 0.000 0.820 25 A CB 1.414 20.419 19.000 0.007 0.000 1.218 25 A HN 0.962 nan 8.150 nan 0.000 0.482 26 S N 0.959 116.651 115.700 -0.012 0.000 2.345 26 S HA -0.112 4.358 4.470 0.000 0.000 0.220 26 S C 1.004 175.593 174.600 -0.018 0.000 1.031 26 S CA 1.376 59.569 58.200 -0.010 0.000 0.996 26 S CB -0.440 62.755 63.200 -0.009 0.000 0.882 26 S HN 0.817 nan 8.310 nan 0.000 0.445 27 Q N 1.043 120.819 119.800 -0.040 0.000 2.180 27 Q HA 0.336 4.676 4.340 0.000 0.000 0.241 27 Q C -1.480 174.504 176.000 -0.027 0.000 0.970 27 Q CA -0.621 55.160 55.803 -0.035 0.000 0.919 27 Q CB 1.032 29.740 28.738 -0.050 0.000 1.222 27 Q HN 0.354 nan 8.270 nan 0.000 0.482 28 D N 1.455 121.847 120.400 -0.013 0.000 2.393 28 D HA 0.216 4.856 4.640 0.000 0.000 0.232 28 D C -0.330 175.979 176.300 0.016 0.000 1.192 28 D CA -0.287 53.715 54.000 0.004 0.000 0.882 28 D CB 0.160 40.960 40.800 -0.000 0.000 1.038 28 D HN 0.374 nan 8.370 nan 0.000 0.499 29 I N 0.854 121.446 120.570 0.036 0.000 2.662 29 I HA 0.370 4.540 4.170 0.000 0.000 0.291 29 I C 0.730 176.880 176.117 0.055 0.000 1.046 29 I CA -0.920 60.416 61.300 0.060 0.000 1.361 29 I CB 1.102 39.124 38.000 0.038 0.000 1.429 29 I HN 0.190 nan 8.210 nan 0.000 0.558 30 N N 3.709 122.409 118.700 -0.000 0.000 2.084 30 N HA -0.072 4.668 4.740 0.000 0.000 0.188 30 N C 0.533 175.901 175.510 -0.236 0.000 1.078 30 N CA 1.576 54.522 53.050 -0.173 0.000 0.877 30 N CB -0.400 37.853 38.487 -0.389 0.000 1.051 30 N HN 0.744 nan 8.380 nan 0.000 0.440 31 N N -1.428 116.925 118.700 -0.578 0.000 2.232 31 N HA 0.229 4.969 4.740 0.000 0.000 0.240 31 N C -1.130 174.007 175.510 -0.621 0.000 1.307 31 N CA -0.185 52.529 53.050 -0.561 0.000 0.859 31 N CB 0.407 38.340 38.487 -0.925 0.000 1.260 31 N HN 0.027 nan 8.380 nan 0.000 0.501 32 F N 1.598 121.338 119.950 -0.350 0.000 2.678 32 F HA 0.269 4.796 4.527 0.000 0.000 0.358 32 F C 0.016 175.417 175.800 -0.665 0.000 1.256 32 F CA -0.331 57.340 58.000 -0.548 0.000 1.278 32 F CB -0.327 38.221 39.000 -0.753 0.000 1.681 32 F HN 0.003 nan 8.300 nan 0.000 0.661 33 L N 2.489 123.558 121.223 -0.256 0.000 2.441 33 L HA 0.461 4.801 4.340 0.000 0.000 0.270 33 L C -0.854 175.948 176.870 -0.115 0.000 0.973 33 L CA -0.286 54.352 54.840 -0.336 0.000 0.842 33 L CB 1.180 42.752 42.059 -0.811 0.000 1.239 33 L HN 0.266 nan 8.230 nan 0.000 0.406 34 N N 3.230 121.854 118.700 -0.127 0.000 2.472 34 N HA 0.583 5.323 4.740 0.000 0.000 0.289 34 N C -1.805 173.508 175.510 -0.328 0.000 1.156 34 N CA -0.526 52.434 53.050 -0.150 0.000 0.940 34 N CB 1.118 39.429 38.487 -0.292 0.000 1.200 34 N HN 0.388 nan 8.380 nan 0.000 0.511 35 W N 1.202 122.337 121.300 -0.276 0.000 2.683 35 W HA 0.412 5.071 4.660 -0.000 0.000 0.329 35 W C -1.051 175.314 176.519 -0.257 0.000 1.037 35 W CA -0.463 56.821 57.345 -0.101 0.000 1.232 35 W CB 0.663 30.158 29.460 0.058 0.000 1.390 35 W HN 0.408 nan 8.180 nan 0.000 0.465 36 Y N 1.038 121.575 120.300 0.395 0.000 2.567 36 Y HA 0.468 5.018 4.550 0.000 0.000 0.333 36 Y C 0.138 176.181 175.900 0.238 0.000 1.106 36 Y CA -1.244 57.012 58.100 0.260 0.000 1.157 36 Y CB 1.852 40.441 38.460 0.216 0.000 1.277 36 Y HN 0.237 nan 8.280 nan 0.000 0.490 37 Q N 2.434 122.371 119.800 0.228 0.000 2.397 37 Q HA 0.159 4.499 4.340 0.000 0.000 0.260 37 Q C -1.455 174.546 176.000 0.001 0.000 1.002 37 Q CA -0.629 55.137 55.803 -0.062 0.000 0.716 37 Q CB 1.510 30.128 28.738 -0.201 0.000 1.258 37 Q HN 0.733 nan 8.270 nan 0.000 0.477 38 Q N 4.645 124.488 119.800 0.071 0.000 2.349 38 Q HA 0.191 4.531 4.340 0.000 0.000 0.254 38 Q C -0.725 175.292 176.000 0.028 0.000 0.980 38 Q CA -0.260 55.588 55.803 0.075 0.000 0.924 38 Q CB 0.763 29.614 28.738 0.188 0.000 1.209 38 Q HN 0.413 nan 8.270 nan 0.000 0.445 39 K N 4.278 124.683 120.400 0.009 0.000 2.276 39 K HA 0.095 4.415 4.320 0.000 0.000 0.259 39 K C -1.767 174.852 176.600 0.032 0.000 1.001 39 K CA -1.546 54.751 56.287 0.016 0.000 0.927 39 K CB 0.299 32.809 32.500 0.015 0.000 0.969 39 K HN 0.428 nan 8.250 nan 0.000 0.490 40 P HA -0.162 nan 4.420 nan 0.000 0.218 40 P C 0.140 177.457 177.300 0.027 0.000 1.146 40 P CA 1.347 64.469 63.100 0.038 0.000 0.813 40 P CB 0.161 31.885 31.700 0.040 0.000 0.778 41 D N -2.231 118.182 120.400 0.022 0.000 2.349 41 D HA 0.072 4.712 4.640 0.000 0.000 0.224 41 D C 1.471 177.775 176.300 0.007 0.000 1.029 41 D CA 0.875 54.883 54.000 0.014 0.000 0.879 41 D CB -0.367 40.441 40.800 0.013 0.000 0.906 41 D HN 0.216 nan 8.370 nan 0.000 0.528 42 G N 0.944 109.748 108.800 0.007 0.000 2.176 42 G HA2 -0.266 3.694 3.960 0.000 0.000 0.253 42 G HA3 -0.266 3.694 3.960 0.000 0.000 0.253 42 G C 0.430 175.321 174.900 -0.016 0.000 0.979 42 G CA 0.245 45.341 45.100 -0.006 0.000 0.641 42 G HN 0.347 nan 8.290 nan 0.000 0.530 43 T N 1.193 115.743 114.554 -0.007 0.000 2.752 43 T HA 0.498 4.848 4.350 0.000 0.000 0.295 43 T C 0.323 175.017 174.700 -0.009 0.000 0.923 43 T CA 0.316 62.411 62.100 -0.009 0.000 1.112 43 T CB 1.521 70.391 68.868 0.002 0.000 0.884 43 T HN 0.547 nan 8.240 nan 0.000 0.525 44 I N 3.572 124.129 120.570 -0.022 0.000 2.404 44 I HA 0.528 4.698 4.170 0.000 0.000 0.293 44 I C -0.453 175.673 176.117 0.014 0.000 0.992 44 I CA -0.710 60.580 61.300 -0.017 0.000 1.149 44 I CB 0.908 38.858 38.000 -0.084 0.000 1.315 44 I HN 0.436 nan 8.210 nan 0.000 0.446 45 K N 6.138 126.573 120.400 0.060 0.000 2.385 45 K HA 0.468 4.788 4.320 0.000 0.000 0.248 45 K C -1.504 175.175 176.600 0.131 0.000 0.955 45 K CA -0.936 55.387 56.287 0.060 0.000 0.816 45 K CB 2.418 34.930 32.500 0.020 0.000 1.250 45 K HN 0.424 nan 8.250 nan 0.000 0.434 46 L N 3.053 124.276 121.223 -0.001 0.000 2.326 46 L HA 0.259 4.599 4.340 0.000 0.000 0.278 46 L C -0.093 176.686 176.870 -0.151 0.000 1.092 46 L CA 0.468 55.210 54.840 -0.162 0.000 0.810 46 L CB 0.531 42.317 42.059 -0.455 0.000 1.153 46 L HN 0.747 nan 8.230 nan 0.000 0.439 47 L N 4.546 125.703 121.223 -0.109 0.000 2.600 47 L HA 0.370 4.710 4.340 0.000 0.000 0.213 47 L C -0.345 176.552 176.870 0.046 0.000 1.045 47 L CA 0.007 54.809 54.840 -0.063 0.000 0.863 47 L CB 0.480 42.488 42.059 -0.085 0.000 1.189 47 L HN 0.413 nan 8.230 nan 0.000 0.484 48 I N -0.122 120.512 120.570 0.105 0.000 2.656 48 I HA 0.279 4.449 4.170 0.000 0.000 0.292 48 I C -1.356 174.921 176.117 0.266 0.000 1.144 48 I CA -0.577 60.842 61.300 0.197 0.000 1.038 48 I CB 1.926 40.046 38.000 0.199 0.000 1.244 48 I HN -0.023 nan 8.210 nan 0.000 0.420 49 Y N 3.306 123.654 120.300 0.080 0.000 2.536 49 Y HA 0.547 5.098 4.550 0.000 0.000 0.347 49 Y C 0.213 176.261 175.900 0.247 0.000 1.000 49 Y CA -2.293 55.872 58.100 0.108 0.000 1.051 49 Y CB 0.481 38.970 38.460 0.048 0.000 1.259 49 Y HN 0.604 nan 8.280 nan 0.000 0.468 50 Y N 1.340 121.742 120.300 0.170 0.000 3.721 50 Y HA -0.356 4.194 4.550 -0.000 0.000 0.218 50 Y C 1.229 177.132 175.900 0.005 0.000 1.188 50 Y CA 1.448 59.583 58.100 0.059 0.000 1.607 50 Y CB -1.229 37.236 38.460 0.007 0.000 1.496 50 Y HN 1.231 nan 8.280 nan 0.000 0.626 51 T N -1.124 113.468 114.554 0.064 0.000 3.760 51 T HA -0.290 4.060 4.350 0.000 0.000 0.366 51 T C 0.736 175.481 174.700 0.075 0.000 0.761 51 T CA 2.056 64.227 62.100 0.118 0.000 1.887 51 T CB -1.387 67.557 68.868 0.127 0.000 1.811 51 T HN 1.394 nan 8.240 nan 0.000 0.749 52 S N -2.329 113.390 115.700 0.031 0.000 1.972 52 S HA 0.195 4.665 4.470 0.000 0.000 0.236 52 S C 0.063 174.630 174.600 -0.054 0.000 0.881 52 S CA -0.519 57.680 58.200 -0.002 0.000 1.563 52 S CB 0.071 63.272 63.200 0.003 0.000 1.099 52 S HN 0.488 nan 8.310 nan 0.000 0.505 53 R N 1.547 121.949 120.500 -0.163 0.000 2.248 53 R HA 0.565 4.905 4.340 0.000 0.000 0.328 53 R C -1.019 175.137 176.300 -0.241 0.000 1.067 53 R CA -0.310 55.576 56.100 -0.357 0.000 0.924 53 R CB 0.275 30.021 30.300 -0.924 0.000 1.013 53 R HN 0.225 nan 8.270 nan 0.000 0.454 54 L N 3.433 124.623 121.223 -0.055 0.000 2.416 54 L HA 0.095 4.435 4.340 0.000 0.000 0.272 54 L C 0.899 177.922 176.870 0.255 0.000 1.161 54 L CA 0.536 55.425 54.840 0.082 0.000 0.845 54 L CB 0.329 42.423 42.059 0.058 0.000 1.119 54 L HN 0.535 nan 8.230 nan 0.000 0.464 55 H N 2.443 121.638 119.070 0.208 0.000 2.544 55 H HA 0.423 4.979 4.556 0.000 0.000 0.365 55 H C -0.386 174.992 175.328 0.084 0.000 1.268 55 H CA -0.541 55.626 56.048 0.198 0.000 1.400 55 H CB 1.288 31.105 29.762 0.091 0.000 1.538 55 H HN 0.715 nan 8.280 nan 0.000 0.597 56 A N 0.611 123.063 122.820 -0.614 0.000 2.491 56 A HA 0.354 4.674 4.320 0.000 0.000 0.261 56 A C 1.296 178.798 177.584 -0.137 0.000 1.101 56 A CA 0.670 52.502 52.037 -0.342 0.000 0.772 56 A CB -0.775 17.978 19.000 -0.413 0.000 1.043 56 A HN 1.023 nan 8.150 nan 0.000 0.501 57 G N 1.004 109.776 108.800 -0.046 0.000 2.254 57 G HA2 -0.119 3.841 3.960 0.000 0.000 0.225 57 G HA3 -0.119 3.841 3.960 0.000 0.000 0.225 57 G C 0.542 175.452 174.900 0.017 0.000 1.003 57 G CA 0.356 45.455 45.100 -0.000 0.000 0.622 57 G HN 2.272 nan 8.290 nan 0.000 0.507 58 V N 0.402 120.322 119.914 0.010 0.000 2.508 58 V HA 0.686 4.806 4.120 0.000 0.000 0.281 58 V C -1.253 174.858 176.094 0.028 0.000 1.041 58 V CA -1.837 60.435 62.300 -0.046 0.000 1.016 58 V CB 0.729 32.458 31.823 -0.157 0.000 0.984 58 V HN 0.148 nan 8.190 nan 0.000 0.478 59 P HA 0.227 nan 4.420 nan 0.000 0.272 59 P C 1.082 178.514 177.300 0.219 0.000 1.240 59 P CA 0.132 63.339 63.100 0.179 0.000 0.791 59 P CB 0.672 32.505 31.700 0.223 0.000 0.978 60 S N 1.126 116.909 115.700 0.138 0.000 2.419 60 S HA -0.198 4.272 4.470 0.000 0.000 0.233 60 S C 1.353 176.015 174.600 0.103 0.000 1.016 60 S CA 0.679 58.941 58.200 0.103 0.000 0.974 60 S CB -0.790 62.444 63.200 0.057 0.000 0.786 60 S HN 0.525 nan 8.310 nan 0.000 0.492 61 R N -0.070 120.491 120.500 0.102 0.000 2.339 61 R HA 0.202 4.542 4.340 0.000 0.000 0.199 61 R C -0.587 175.647 176.300 -0.109 0.000 1.018 61 R CA 0.147 56.235 56.100 -0.019 0.000 1.036 61 R CB -0.650 29.602 30.300 -0.080 0.000 0.899 61 R HN 0.398 nan 8.270 nan 0.000 0.473 62 F N 0.818 120.754 119.950 -0.023 0.000 2.408 62 F HA 0.289 4.816 4.527 -0.000 0.000 0.344 62 F C 0.808 176.568 175.800 -0.067 0.000 1.112 62 F CA -0.371 57.600 58.000 -0.048 0.000 1.096 62 F CB 1.859 40.850 39.000 -0.014 0.000 1.129 62 F HN -0.109 nan 8.300 nan 0.000 0.486 63 S N 0.934 116.658 115.700 0.040 0.000 2.816 63 S HA 0.907 5.377 4.470 0.000 0.000 0.253 63 S C -0.291 174.275 174.600 -0.057 0.000 1.055 63 S CA -0.361 57.830 58.200 -0.016 0.000 1.032 63 S CB 1.571 64.734 63.200 -0.062 0.000 1.270 63 S HN 0.941 nan 8.310 nan 0.000 0.587 64 G N 0.937 109.688 108.800 -0.082 0.000 1.980 64 G HA2 0.417 4.377 3.960 0.000 0.000 0.198 64 G HA3 0.417 4.377 3.960 0.000 0.000 0.198 64 G C -0.762 174.139 174.900 0.002 0.000 1.587 64 G CA -0.045 45.001 45.100 -0.091 0.000 0.975 64 G HN 0.916 nan 8.290 nan 0.000 0.682 65 S N 0.716 116.441 115.700 0.043 0.000 2.840 65 S HA 1.080 5.550 4.470 0.000 0.000 0.307 65 S C 0.490 175.151 174.600 0.101 0.000 1.180 65 S CA 0.032 58.261 58.200 0.049 0.000 0.846 65 S CB 1.688 64.884 63.200 -0.007 0.000 1.233 65 S HN 2.856 nan 8.310 nan 0.000 0.548 66 G N -0.199 108.595 108.800 -0.010 0.000 2.592 66 G HA2 0.433 4.394 3.960 0.000 0.000 0.684 66 G HA3 0.433 4.394 3.960 0.000 0.000 0.684 66 G C -0.426 174.329 174.900 -0.241 0.000 1.291 66 G CA 0.164 45.163 45.100 -0.168 0.000 0.891 66 G HN 2.402 nan 8.290 nan 0.000 0.544 67 S N -2.038 113.352 115.700 -0.517 0.000 2.636 67 S HA 0.886 5.356 4.470 0.000 0.000 0.266 67 S C 1.341 175.684 174.600 -0.427 0.000 1.147 67 S CA 0.689 58.675 58.200 -0.358 0.000 0.815 67 S CB 1.135 64.228 63.200 -0.178 0.000 1.119 67 S HN 3.081 nan 8.310 nan 0.000 0.470 68 G N 1.010 109.705 108.800 -0.175 0.000 5.359 68 G HA2 -0.345 3.616 3.960 0.000 0.000 0.333 68 G HA3 -0.345 3.616 3.960 0.000 0.000 0.333 68 G C 0.788 175.649 174.900 -0.065 0.000 1.365 68 G CA 1.593 46.627 45.100 -0.111 0.000 1.008 68 G HN 1.803 nan 8.290 nan 0.000 0.816 69 T N 0.392 114.839 114.554 -0.177 0.000 3.147 69 T HA 0.268 4.618 4.350 0.000 0.000 0.275 69 T C -0.743 173.879 174.700 -0.131 0.000 0.879 69 T CA 0.613 62.682 62.100 -0.052 0.000 0.863 69 T CB 0.296 69.148 68.868 -0.026 0.000 1.236 69 T HN 0.487 nan 8.240 nan 0.000 0.582 70 D N 0.939 121.106 120.400 -0.389 0.000 2.278 70 D HA 0.535 5.175 4.640 0.000 0.000 0.245 70 D C -1.010 174.924 176.300 -0.611 0.000 1.052 70 D CA -0.121 53.695 54.000 -0.306 0.000 0.834 70 D CB 1.596 42.288 40.800 -0.181 0.000 1.194 70 D HN 0.280 nan 8.370 nan 0.000 0.481 71 Y N -0.157 120.198 120.300 0.092 0.000 2.790 71 Y HA 0.540 5.090 4.550 -0.000 0.000 0.323 71 Y C 0.327 176.366 175.900 0.232 0.000 1.230 71 Y CA -0.843 57.359 58.100 0.170 0.000 1.121 71 Y CB 2.074 40.680 38.460 0.243 0.000 1.328 71 Y HN 0.272 nan 8.280 nan 0.000 0.514 72 S N 0.660 116.631 115.700 0.451 0.000 2.596 72 S HA 0.706 5.176 4.470 0.000 0.000 0.270 72 S C -2.620 171.829 174.600 -0.251 0.000 1.155 72 S CA -0.593 57.690 58.200 0.138 0.000 0.827 72 S CB 1.476 64.689 63.200 0.022 0.000 1.130 72 S HN 0.559 nan 8.310 nan 0.000 0.467 73 L N 3.809 124.736 121.223 -0.493 0.000 2.568 73 L HA 0.494 4.834 4.340 0.000 0.000 0.262 73 L C -1.043 175.581 176.870 -0.410 0.000 0.980 73 L CA 0.014 54.411 54.840 -0.738 0.000 0.882 73 L CB 1.077 42.293 42.059 -1.404 0.000 1.198 73 L HN 0.875 nan 8.230 nan 0.000 0.425 74 T N 5.318 119.698 114.554 -0.290 0.000 2.895 74 T HA 0.726 5.076 4.350 0.000 0.000 0.283 74 T C 0.182 174.704 174.700 -0.296 0.000 1.014 74 T CA -0.355 61.600 62.100 -0.242 0.000 1.037 74 T CB 2.213 70.982 68.868 -0.165 0.000 1.006 74 T HN 0.405 nan 8.240 nan 0.000 0.468 75 I N 0.679 121.055 120.570 -0.324 0.000 2.892 75 I HA 0.392 4.562 4.170 0.000 0.000 0.306 75 I C 1.162 177.120 176.117 -0.266 0.000 1.078 75 I CA -0.786 60.262 61.300 -0.419 0.000 1.032 75 I CB 2.282 39.964 38.000 -0.530 0.000 1.229 75 I HN 0.676 nan 8.210 nan 0.000 0.435 76 S N 3.366 118.920 115.700 -0.243 0.000 2.297 76 S HA 0.097 4.567 4.470 0.000 0.000 0.200 76 S C 0.319 174.841 174.600 -0.130 0.000 1.011 76 S CA 0.559 58.669 58.200 -0.149 0.000 0.938 76 S CB -0.011 63.123 63.200 -0.109 0.000 0.924 76 S HN 0.833 nan 8.310 nan 0.000 0.504 77 N N -0.442 118.185 118.700 -0.122 0.000 2.292 77 N HA 0.491 5.231 4.740 0.000 0.000 0.303 77 N C -0.775 174.674 175.510 -0.101 0.000 1.140 77 N CA -0.700 52.296 53.050 -0.091 0.000 0.788 77 N CB 1.144 39.599 38.487 -0.054 0.000 1.361 77 N HN 0.145 nan 8.380 nan 0.000 0.489 78 L N -0.098 121.082 121.223 -0.071 0.000 2.685 78 L HA 0.272 4.612 4.340 0.000 0.000 0.233 78 L C 0.283 177.151 176.870 -0.003 0.000 1.173 78 L CA 0.117 54.929 54.840 -0.048 0.000 0.961 78 L CB -1.118 40.917 42.059 -0.039 0.000 1.217 78 L HN 0.717 nan 8.230 nan 0.000 0.478 79 E N 1.232 121.430 120.200 -0.003 0.000 2.366 79 E HA 0.052 4.402 4.350 0.000 0.000 0.266 79 E C -1.550 175.073 176.600 0.038 0.000 1.015 79 E CA -0.864 55.545 56.400 0.015 0.000 0.906 79 E CB 0.836 30.541 29.700 0.009 0.000 0.979 79 E HN 0.012 nan 8.360 nan 0.000 0.443 80 P HA 0.012 nan 4.420 nan 0.000 0.268 80 P C -0.131 177.207 177.300 0.063 0.000 1.248 80 P CA 0.243 63.369 63.100 0.044 0.000 0.851 80 P CB 0.397 32.118 31.700 0.035 0.000 1.238 81 E N 0.327 120.575 120.200 0.080 0.000 2.311 81 E HA 0.048 4.398 4.350 0.000 0.000 0.198 81 E C -0.422 176.263 176.600 0.143 0.000 1.115 81 E CA 0.069 56.527 56.400 0.095 0.000 1.140 81 E CB -0.674 29.076 29.700 0.084 0.000 1.204 81 E HN 0.042 nan 8.360 nan 0.000 0.446 82 D N 1.097 121.593 120.400 0.160 0.000 2.328 82 D HA 0.102 4.743 4.640 0.000 0.000 0.226 82 D C 0.646 177.117 176.300 0.284 0.000 1.066 82 D CA 0.020 54.174 54.000 0.256 0.000 0.861 82 D CB -0.035 40.870 40.800 0.175 0.000 0.912 82 D HN 0.505 nan 8.370 nan 0.000 0.521 83 I N -1.011 119.671 120.570 0.186 0.000 2.329 83 I HA 0.596 4.766 4.170 0.000 0.000 0.295 83 I C 0.140 176.352 176.117 0.158 0.000 1.109 83 I CA -0.494 60.907 61.300 0.169 0.000 1.297 83 I CB 0.369 38.431 38.000 0.105 0.000 1.433 83 I HN -0.206 nan 8.210 nan 0.000 0.509 84 A N 4.255 127.203 122.820 0.214 0.000 2.511 84 A HA 0.745 5.065 4.320 0.000 0.000 0.293 84 A C -0.515 177.152 177.584 0.138 0.000 1.098 84 A CA -0.721 51.370 52.037 0.089 0.000 0.643 84 A CB 1.221 20.166 19.000 -0.091 0.000 1.302 84 A HN 0.549 nan 8.150 nan 0.000 0.446 85 T N 1.171 115.756 114.554 0.051 0.000 2.767 85 T HA 0.596 4.947 4.350 0.000 0.000 0.284 85 T C -1.337 173.381 174.700 0.031 0.000 0.973 85 T CA 0.311 62.464 62.100 0.088 0.000 0.996 85 T CB 0.145 69.064 68.868 0.085 0.000 0.927 85 T HN 0.333 nan 8.240 nan 0.000 0.456 86 Y N 2.175 122.495 120.300 0.034 0.000 2.331 86 Y HA 0.614 5.164 4.550 -0.000 0.000 0.338 86 Y C -0.202 175.742 175.900 0.072 0.000 0.992 86 Y CA -1.323 56.909 58.100 0.219 0.000 1.121 86 Y CB 0.788 39.434 38.460 0.309 0.000 1.184 86 Y HN 0.554 nan 8.280 nan 0.000 0.469 87 F N 1.368 121.582 119.950 0.440 0.000 2.585 87 F HA 0.743 5.270 4.527 -0.000 0.000 0.350 87 F C -0.190 175.715 175.800 0.174 0.000 1.074 87 F CA -1.153 57.048 58.000 0.334 0.000 1.032 87 F CB 1.616 40.842 39.000 0.376 0.000 1.330 87 F HN 0.540 nan 8.300 nan 0.000 0.495 88 c N 0.739 119.467 118.600 0.215 0.000 2.811 88 c HA 0.740 5.310 4.570 0.000 0.000 0.352 88 c C -1.237 172.753 174.090 -0.167 0.000 1.098 88 c CA -0.774 55.375 56.329 -0.300 0.000 1.295 88 c CB 0.620 42.502 42.510 -1.048 0.000 1.758 88 c HN 0.951 nan 8.230 nan 0.000 0.488 89 Q N 3.155 122.787 119.800 -0.279 0.000 2.351 89 Q HA 0.779 5.119 4.340 0.000 0.000 0.273 89 Q C -0.670 175.165 176.000 -0.276 0.000 1.077 89 Q CA -0.374 55.170 55.803 -0.431 0.000 0.843 89 Q CB 1.632 29.846 28.738 -0.874 0.000 1.367 89 Q HN 0.947 nan 8.270 nan 0.000 0.449 90 H N 0.345 119.264 119.070 -0.252 0.000 2.595 90 H HA 0.380 4.936 4.556 -0.000 0.000 0.346 90 H C -0.699 174.507 175.328 -0.204 0.000 1.181 90 H CA -0.713 55.197 56.048 -0.229 0.000 1.242 90 H CB 1.421 31.091 29.762 -0.154 0.000 1.652 90 H HN 1.063 nan 8.280 nan 0.000 0.548 91 H N 3.292 122.126 119.070 -0.392 0.000 3.038 91 H HA 0.095 4.651 4.556 -0.000 0.000 0.238 91 H C 0.880 176.007 175.328 -0.335 0.000 1.246 91 H CA -0.248 55.453 56.048 -0.578 0.000 0.966 91 H CB -0.146 29.023 29.762 -0.988 0.000 2.394 91 H HN 0.568 nan 8.280 nan 0.000 0.633 92 I N -1.162 119.357 120.570 -0.085 0.000 3.059 92 I HA 0.251 4.421 4.170 0.000 0.000 0.270 92 I C 0.001 176.074 176.117 -0.074 0.000 1.238 92 I CA 0.955 62.191 61.300 -0.107 0.000 1.478 92 I CB 0.079 38.185 38.000 0.177 0.000 1.097 92 I HN 0.084 nan 8.210 nan 0.000 0.455 93 K N 0.510 120.928 120.400 0.029 0.000 2.568 93 K HA 0.341 4.661 4.320 0.000 0.000 0.273 93 K C -1.747 174.880 176.600 0.044 0.000 0.951 93 K CA -0.674 55.587 56.287 -0.042 0.000 0.854 93 K CB 2.012 34.550 32.500 0.064 0.000 1.424 93 K HN -0.130 nan 8.250 nan 0.000 0.427 94 F N 3.138 123.155 119.950 0.111 0.000 2.427 94 F HA 0.341 4.868 4.527 0.000 0.000 0.352 94 F C -1.395 174.425 175.800 0.033 0.000 1.100 94 F CA -1.667 56.326 58.000 -0.011 0.000 1.191 94 F CB 0.258 39.183 39.000 -0.126 0.000 1.128 94 F HN 0.260 nan 8.300 nan 0.000 0.533 95 P HA 0.231 nan 4.420 nan 0.000 0.290 95 P C -1.169 176.282 177.300 0.252 0.000 1.283 95 P CA -0.682 62.524 63.100 0.177 0.000 0.869 95 P CB 0.940 32.690 31.700 0.083 0.000 1.100 96 W N 0.900 122.235 121.300 0.059 0.000 2.210 96 W HA 0.287 4.947 4.660 0.000 0.000 0.330 96 W C 0.216 176.680 176.519 -0.091 0.000 1.334 96 W CA 0.185 57.382 57.345 -0.248 0.000 1.227 96 W CB -0.517 28.818 29.460 -0.209 0.000 1.178 96 W HN 0.173 nan 8.180 nan 0.000 0.560 97 T N 3.908 118.512 114.554 0.083 0.000 2.876 97 T HA 0.579 4.929 4.350 0.000 0.000 0.289 97 T C -0.632 174.145 174.700 0.128 0.000 1.014 97 T CA -0.486 61.775 62.100 0.269 0.000 0.986 97 T CB 1.290 70.379 68.868 0.368 0.000 1.021 97 T HN 0.001 nan 8.240 nan 0.000 0.458 98 F N 0.315 120.360 119.950 0.157 0.000 2.461 98 F HA 0.689 5.216 4.527 0.000 0.000 0.337 98 F C 1.409 177.307 175.800 0.162 0.000 1.079 98 F CA -0.740 57.355 58.000 0.157 0.000 1.032 98 F CB 0.817 39.910 39.000 0.155 0.000 1.327 98 F HN 0.688 nan 8.300 nan 0.000 0.491 99 G N -0.430 108.603 108.800 0.387 0.000 2.563 99 G HA2 0.416 4.376 3.960 0.000 0.000 0.283 99 G HA3 0.416 4.376 3.960 0.000 0.000 0.283 99 G C 0.509 175.559 174.900 0.251 0.000 1.309 99 G CA -0.164 45.074 45.100 0.230 0.000 1.022 99 G HN 0.814 nan 8.290 nan 0.000 0.501 100 A N -1.523 121.377 122.820 0.134 0.000 2.119 100 A HA 0.509 4.829 4.320 0.000 0.000 0.217 100 A C 1.468 179.063 177.584 0.018 0.000 1.153 100 A CA 1.579 53.676 52.037 0.101 0.000 0.692 100 A CB -0.880 18.159 19.000 0.066 0.000 0.799 100 A HN 2.542 nan 8.150 nan 0.000 0.458 101 G N -2.853 105.866 108.800 -0.136 0.000 2.650 101 G HA2 0.206 4.166 3.960 0.000 0.000 0.686 101 G HA3 0.206 4.166 3.960 0.000 0.000 0.686 101 G C -0.537 174.231 174.900 -0.220 0.000 1.205 101 G CA -0.359 44.437 45.100 -0.506 0.000 0.781 101 G HN 0.762 nan 8.290 nan 0.000 0.648 102 T N 1.424 115.859 114.554 -0.199 0.000 3.187 102 T HA 0.444 4.794 4.350 0.000 0.000 0.328 102 T C 0.082 174.817 174.700 0.060 0.000 0.951 102 T CA -0.607 61.488 62.100 -0.009 0.000 1.049 102 T CB 1.355 70.272 68.868 0.081 0.000 1.015 102 T HN 0.778 nan 8.240 nan 0.000 0.461 103 K N 2.504 122.929 120.400 0.042 0.000 2.295 103 K HA 0.551 4.871 4.320 0.000 0.000 0.270 103 K C -0.834 175.828 176.600 0.103 0.000 1.011 103 K CA -0.551 55.788 56.287 0.086 0.000 0.953 103 K CB 0.452 32.985 32.500 0.055 0.000 0.956 103 K HN 0.324 nan 8.250 nan 0.000 0.477 104 L N 3.627 124.937 121.223 0.144 0.000 2.342 104 L HA 0.349 4.689 4.340 0.000 0.000 0.276 104 L C -1.142 175.781 176.870 0.089 0.000 0.997 104 L CA 0.130 55.035 54.840 0.109 0.000 0.838 104 L CB 1.427 43.578 42.059 0.153 0.000 1.224 104 L HN 0.756 nan 8.230 nan 0.000 0.416 105 E N 4.383 124.615 120.200 0.053 0.000 2.235 105 E HA 0.630 4.981 4.350 0.000 0.000 0.265 105 E C -1.017 175.601 176.600 0.031 0.000 0.940 105 E CA -0.876 55.551 56.400 0.044 0.000 0.819 105 E CB 2.570 32.291 29.700 0.035 0.000 1.206 105 E HN 0.539 nan 8.360 nan 0.000 0.409 106 I N -1.130 119.457 120.570 0.029 0.000 2.389 106 I HA 0.532 4.702 4.170 0.000 0.000 0.288 106 I C -0.210 175.916 176.117 0.015 0.000 0.999 106 I CA -1.035 60.277 61.300 0.020 0.000 1.129 106 I CB 1.153 39.167 38.000 0.023 0.000 1.288 106 I HN 0.076 nan 8.210 nan 0.000 0.444 107 K N 0.000 120.406 120.400 0.010 0.000 2.780 107 K HA 0.000 4.320 4.320 0.000 0.000 0.191 107 K CA 0.000 56.292 56.287 0.008 0.000 0.838 107 K CB 0.000 32.503 32.500 0.005 0.000 1.064 107 K HN 0.000 nan 8.250 nan 0.000 0.543