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 1mn8_1_D DATA FIRST_RESID 2 DATA SEQUENCE GQTVTTPLSL TLGHWKDVER IAHNQSVDVK KRRWVTFCSA EWPTFNVGWP DATA SEQUENCE RDGTFNRDLI TQVKIKVFSP GPHGHPDQVP YIVTWEALAF DPPPWVK 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 2 G HA3 0.000 3.959 3.960 -0.002 0.000 0.244 2 G C 0.000 174.903 174.900 0.005 0.000 0.946 2 G CA 0.000 45.101 45.100 0.001 0.000 0.502 3 Q N -0.163 119.641 119.800 0.007 0.000 2.314 3 Q HA 0.516 4.855 4.340 -0.002 0.000 0.258 3 Q C 1.369 177.378 176.000 0.015 0.000 0.954 3 Q CA 0.794 56.604 55.803 0.012 0.000 0.890 3 Q CB 1.256 30.003 28.738 0.015 0.000 1.210 3 Q HN 0.792 nan 8.270 nan 0.000 0.410 4 T N -0.693 113.871 114.554 0.017 0.000 3.022 4 T HA 0.220 4.569 4.350 -0.002 0.000 0.250 4 T C 0.320 175.038 174.700 0.030 0.000 1.060 4 T CA -0.068 62.045 62.100 0.022 0.000 1.013 4 T CB 0.172 69.051 68.868 0.018 0.000 0.982 4 T HN 0.274 nan 8.240 nan 0.000 0.508 5 V N 3.488 123.420 119.914 0.030 0.000 2.521 5 V HA 0.202 4.321 4.120 -0.002 0.000 0.286 5 V C 0.575 176.701 176.094 0.054 0.000 1.034 5 V CA -0.101 62.222 62.300 0.038 0.000 1.045 5 V CB 0.595 32.435 31.823 0.030 0.000 0.974 5 V HN 0.463 nan 8.190 nan 0.000 0.480 6 T N 4.911 119.508 114.554 0.071 0.000 2.779 6 T HA 0.370 4.719 4.350 -0.002 0.000 0.296 6 T C 0.416 175.185 174.700 0.116 0.000 0.938 6 T CA -0.220 61.941 62.100 0.103 0.000 1.119 6 T CB 0.334 69.276 68.868 0.124 0.000 0.891 6 T HN 0.975 nan 8.240 nan 0.000 0.526 7 T N 1.463 116.093 114.554 0.127 0.000 2.942 7 T HA 0.473 4.822 4.350 -0.002 0.000 0.289 7 T C -2.170 172.639 174.700 0.181 0.000 1.044 7 T CA -2.357 59.810 62.100 0.111 0.000 1.023 7 T CB 1.741 70.654 68.868 0.075 0.000 1.123 7 T HN 0.024 nan 8.240 nan 0.000 0.512 8 P HA -0.021 nan 4.420 nan 0.000 0.215 8 P C 1.776 179.310 177.300 0.390 0.000 1.153 8 P CA 0.498 63.626 63.100 0.047 0.000 0.853 8 P CB 0.057 31.425 31.700 -0.554 0.000 0.788 9 L N -0.873 120.583 121.223 0.388 0.000 2.017 9 L HA -0.172 4.167 4.340 -0.002 0.000 0.208 9 L C 2.130 179.221 176.870 0.367 0.000 1.073 9 L CA 1.819 56.960 54.840 0.502 0.000 0.745 9 L CB -0.690 41.595 42.059 0.376 0.000 0.894 9 L HN -0.009 nan 8.230 nan 0.000 0.432 10 S N 0.011 115.856 115.700 0.243 0.000 2.382 10 S HA -0.166 4.303 4.470 -0.002 0.000 0.228 10 S C 1.865 176.563 174.600 0.164 0.000 1.027 10 S CA 1.171 59.470 58.200 0.165 0.000 0.991 10 S CB -0.231 63.040 63.200 0.119 0.000 0.823 10 S HN 0.341 nan 8.310 nan 0.000 0.469 11 L N 1.243 122.619 121.223 0.256 0.000 2.056 11 L HA -0.121 4.218 4.340 -0.002 0.000 0.207 11 L C 2.970 179.880 176.870 0.067 0.000 1.078 11 L CA 1.590 56.578 54.840 0.247 0.000 0.749 11 L CB -1.184 41.189 42.059 0.524 0.000 0.901 11 L HN 0.471 nan 8.230 nan 0.000 0.433 12 T N -1.984 112.742 114.554 0.286 0.000 2.788 12 T HA -0.186 4.163 4.350 -0.002 0.000 0.268 12 T C 1.831 176.607 174.700 0.127 0.000 1.044 12 T CA 1.077 63.300 62.100 0.206 0.000 1.139 12 T CB -0.535 68.628 68.868 0.490 0.000 0.867 12 T HN 0.223 nan 8.240 nan 0.000 0.454 13 L N 0.909 122.221 121.223 0.147 0.000 2.093 13 L HA 0.156 4.495 4.340 -0.002 0.000 0.208 13 L C 3.195 180.031 176.870 -0.057 0.000 1.085 13 L CA 1.227 56.091 54.840 0.041 0.000 0.755 13 L CB -0.961 41.098 42.059 0.000 0.000 0.904 13 L HN 0.481 nan 8.230 nan 0.000 0.435 14 G N -1.607 107.101 108.800 -0.154 0.000 2.443 14 G HA2 -0.180 3.779 3.960 -0.002 0.000 0.219 14 G HA3 -0.180 3.779 3.960 -0.002 0.000 0.219 14 G C 1.034 175.553 174.900 -0.634 0.000 1.131 14 G CA 0.383 45.263 45.100 -0.367 0.000 0.775 14 G HN 0.455 nan 8.290 nan 0.000 0.547 15 H N -1.670 117.145 119.070 -0.425 0.000 2.505 15 H HA 0.103 4.658 4.556 -0.002 0.000 0.260 15 H C 0.785 175.925 175.328 -0.313 0.000 1.168 15 H CA -0.950 54.758 56.048 -0.567 0.000 0.945 15 H CB -0.152 28.724 29.762 -1.478 0.000 1.800 15 H HN 0.487 nan 8.280 nan 0.000 0.586 16 W N 2.199 123.331 121.300 -0.279 0.000 2.358 16 W HA -0.170 4.490 4.660 -0.001 0.000 0.303 16 W C 1.038 177.437 176.519 -0.200 0.000 1.208 16 W CA 0.919 58.103 57.345 -0.269 0.000 1.274 16 W CB 0.343 29.654 29.460 -0.249 0.000 1.138 16 W HN 0.064 nan 8.180 nan 0.000 0.515 17 K N 0.582 120.899 120.400 -0.138 0.000 2.147 17 K HA -0.163 4.156 4.320 -0.002 0.000 0.205 17 K C 1.310 177.772 176.600 -0.231 0.000 1.049 17 K CA 1.599 57.772 56.287 -0.190 0.000 0.936 17 K CB -1.016 31.449 32.500 -0.058 0.000 0.722 17 K HN 0.165 nan 8.250 nan 0.000 0.446 18 D N 0.530 120.854 120.400 -0.127 0.000 2.117 18 D HA -0.108 4.531 4.640 -0.002 0.000 0.197 18 D C 2.029 178.224 176.300 -0.175 0.000 0.987 18 D CA 0.748 54.724 54.000 -0.039 0.000 0.829 18 D CB -0.211 40.732 40.800 0.239 0.000 0.961 18 D HN -0.113 nan 8.370 nan 0.000 0.460 19 V N 1.217 120.925 119.914 -0.343 0.000 2.332 19 V HA -0.244 3.875 4.120 -0.002 0.000 0.248 19 V C 2.265 177.901 176.094 -0.764 0.000 1.055 19 V CA 1.717 63.660 62.300 -0.595 0.000 1.038 19 V CB -0.482 30.711 31.823 -1.050 0.000 0.651 19 V HN 0.223 nan 8.190 nan 0.000 0.450 20 E N -0.426 119.205 120.200 -0.949 0.000 2.077 20 E HA -0.235 4.114 4.350 -0.002 0.000 0.193 20 E C 2.532 178.640 176.600 -0.820 0.000 0.989 20 E CA 0.936 56.803 56.400 -0.889 0.000 0.800 20 E CB -0.221 29.046 29.700 -0.722 0.000 0.746 20 E HN 0.256 nan 8.360 nan 0.000 0.452 21 R N 1.075 121.285 120.500 -0.484 0.000 2.083 21 R HA -0.123 4.216 4.340 -0.002 0.000 0.237 21 R C 2.201 178.376 176.300 -0.208 0.000 1.137 21 R CA 1.241 57.181 56.100 -0.266 0.000 0.951 21 R CB -0.639 29.581 30.300 -0.134 0.000 0.851 21 R HN 0.251 nan 8.270 nan 0.000 0.434 22 I N 0.427 120.872 120.570 -0.209 0.000 2.226 22 I HA -0.268 3.901 4.170 -0.002 0.000 0.245 22 I C 2.502 178.551 176.117 -0.112 0.000 1.100 22 I CA 1.325 62.547 61.300 -0.130 0.000 1.374 22 I CB -0.416 37.515 38.000 -0.115 0.000 1.057 22 I HN 0.141 nan 8.210 nan 0.000 0.413 23 A N 0.444 123.146 122.820 -0.197 0.000 1.865 23 A HA -0.267 4.052 4.320 -0.002 0.000 0.217 23 A C 2.170 179.756 177.584 0.004 0.000 1.191 23 A CA 1.851 53.818 52.037 -0.116 0.000 0.623 23 A CB -0.964 17.912 19.000 -0.207 0.000 0.826 23 A HN 0.410 nan 8.150 nan 0.000 0.444 24 H N -0.559 118.472 119.070 -0.065 0.000 2.387 24 H HA -0.127 4.428 4.556 -0.002 0.000 0.299 24 H C 1.943 177.256 175.328 -0.025 0.000 1.099 24 H CA 1.593 57.617 56.048 -0.039 0.000 1.315 24 H CB -0.638 29.097 29.762 -0.045 0.000 1.380 24 H HN 0.653 nan 8.280 nan 0.000 0.513 25 N N 0.484 119.233 118.700 0.082 0.000 2.381 25 N HA -0.118 4.621 4.740 -0.002 0.000 0.182 25 N C 1.100 176.628 175.510 0.031 0.000 1.025 25 N CA 0.539 53.612 53.050 0.039 0.000 0.888 25 N CB 0.188 38.680 38.487 0.008 0.000 0.965 25 N HN 0.158 nan 8.380 nan 0.000 0.438 26 Q N -0.200 119.623 119.800 0.038 0.000 2.280 26 Q HA 0.204 4.543 4.340 -0.002 0.000 0.202 26 Q C -0.182 175.852 176.000 0.058 0.000 0.903 26 Q CA 0.051 55.878 55.803 0.040 0.000 0.948 26 Q CB 0.249 29.016 28.738 0.048 0.000 1.058 26 Q HN 0.232 nan 8.270 nan 0.000 0.493 27 S N -0.813 114.925 115.700 0.064 0.000 3.635 27 S HA -0.132 4.337 4.470 -0.002 0.000 0.328 27 S C 0.191 174.836 174.600 0.075 0.000 1.135 27 S CA 0.776 59.012 58.200 0.059 0.000 0.942 27 S CB -2.314 60.911 63.200 0.042 0.000 0.930 27 S HN 0.462 nan 8.310 nan 0.000 0.512 28 V N -2.583 117.392 119.914 0.101 0.000 3.156 28 V HA 1.001 5.120 4.120 -0.002 0.000 0.311 28 V C -0.858 175.328 176.094 0.153 0.000 1.208 28 V CA -0.895 61.468 62.300 0.105 0.000 1.063 28 V CB 2.569 34.451 31.823 0.099 0.000 1.098 28 V HN 0.140 nan 8.190 nan 0.000 0.452 29 D N -0.279 120.191 120.400 0.117 0.000 2.934 29 D HA 0.699 5.337 4.640 -0.002 0.000 0.230 29 D C -1.014 175.309 176.300 0.038 0.000 1.204 29 D CA -0.018 54.073 54.000 0.151 0.000 0.873 29 D CB 2.255 43.166 40.800 0.185 0.000 1.645 29 D HN 1.186 nan 8.370 nan 0.000 0.502 30 V N 0.105 120.032 119.914 0.022 0.000 2.962 30 V HA 0.796 4.915 4.120 -0.002 0.000 0.313 30 V C -1.053 175.282 176.094 0.402 0.000 1.099 30 V CA -0.896 61.423 62.300 0.031 0.000 0.971 30 V CB 2.091 33.874 31.823 -0.068 0.000 1.028 30 V HN 0.384 nan 8.190 nan 0.000 0.430 31 K N 2.165 122.921 120.400 0.593 0.000 2.259 31 K HA 0.566 4.885 4.320 -0.002 0.000 0.249 31 K C 0.234 177.010 176.600 0.293 0.000 0.942 31 K CA -0.818 55.735 56.287 0.444 0.000 0.816 31 K CB 2.577 35.240 32.500 0.272 0.000 1.155 31 K HN 0.705 nan 8.250 nan 0.000 0.428 32 K N 0.997 121.255 120.400 -0.237 0.000 2.032 32 K HA -0.116 4.203 4.320 -0.002 0.000 0.209 32 K C 1.714 178.189 176.600 -0.208 0.000 1.048 32 K CA 1.320 57.197 56.287 -0.683 0.000 0.927 32 K CB 0.065 32.018 32.500 -0.912 0.000 0.712 32 K HN 0.275 nan 8.250 nan 0.000 0.441 33 R N 0.795 121.203 120.500 -0.154 0.000 2.092 33 R HA -0.059 4.280 4.340 -0.002 0.000 0.231 33 R C 2.207 178.402 176.300 -0.174 0.000 1.119 33 R CA 1.189 57.206 56.100 -0.140 0.000 0.970 33 R CB -0.595 29.626 30.300 -0.131 0.000 0.864 33 R HN 0.111 nan 8.270 nan 0.000 0.440 34 R N 0.254 120.637 120.500 -0.195 0.000 2.081 34 R HA -0.118 4.221 4.340 -0.002 0.000 0.235 34 R C 2.047 178.001 176.300 -0.576 0.000 1.131 34 R CA 1.345 57.117 56.100 -0.547 0.000 0.960 34 R CB -0.575 29.405 30.300 -0.533 0.000 0.856 34 R HN 0.387 nan 8.270 nan 0.000 0.436 35 W N 0.278 121.493 121.300 -0.141 0.000 2.318 35 W HA -0.231 4.428 4.660 -0.002 0.000 0.313 35 W C 1.442 177.973 176.519 0.020 0.000 1.221 35 W CA 1.888 59.353 57.345 0.201 0.000 1.266 35 W CB -0.437 29.319 29.460 0.494 0.000 1.150 35 W HN 0.016 nan 8.180 nan 0.000 0.496 36 V N 1.010 121.030 119.914 0.177 0.000 2.295 36 V HA -0.321 3.798 4.120 -0.002 0.000 0.246 36 V C 2.367 178.372 176.094 -0.150 0.000 1.049 36 V CA 2.530 64.862 62.300 0.053 0.000 1.024 36 V CB -1.455 30.386 31.823 0.029 0.000 0.648 36 V HN 0.145 nan 8.190 nan 0.000 0.447 37 T N 0.068 114.446 114.554 -0.293 0.000 2.708 37 T HA -0.149 4.200 4.350 -0.002 0.000 0.266 37 T C 1.678 176.118 174.700 -0.433 0.000 1.037 37 T CA 1.791 63.672 62.100 -0.366 0.000 1.146 37 T CB -0.424 68.156 68.868 -0.480 0.000 0.865 37 T HN 0.441 nan 8.240 nan 0.000 0.435 38 F N 0.427 119.981 119.950 -0.659 0.000 2.134 38 F HA -0.135 4.391 4.527 -0.001 0.000 0.299 38 F C 3.030 177.981 175.800 -1.416 0.000 1.097 38 F CA 0.328 57.596 58.000 -1.221 0.000 1.264 38 F CB -0.520 37.537 39.000 -1.571 0.000 1.001 38 F HN 0.261 nan 8.300 nan 0.000 0.479 39 C N 0.240 119.088 119.300 -0.753 0.000 2.446 39 C HA -0.140 4.319 4.460 -0.002 0.000 0.277 39 C C 3.062 178.031 174.990 -0.035 0.000 1.275 39 C CA 1.733 60.552 59.018 -0.331 0.000 1.727 39 C CB -1.183 26.543 27.740 -0.023 0.000 2.010 39 C HN 0.557 nan 8.230 nan 0.000 0.486 40 S N -0.241 115.399 115.700 -0.100 0.000 2.483 40 S HA 0.386 4.855 4.470 -0.002 0.000 0.221 40 S C 1.573 176.136 174.600 -0.062 0.000 1.030 40 S CA 0.905 59.088 58.200 -0.028 0.000 0.925 40 S CB -0.092 63.097 63.200 -0.018 0.000 0.795 40 S HN 0.749 nan 8.310 nan 0.000 0.511 41 A N 1.044 123.782 122.820 -0.138 0.000 1.997 41 A HA 0.441 4.760 4.320 -0.002 0.000 0.198 41 A C 1.944 179.431 177.584 -0.161 0.000 1.449 41 A CA 0.729 52.693 52.037 -0.120 0.000 0.908 41 A CB -0.389 18.542 19.000 -0.116 0.000 0.984 41 A HN 0.428 nan 8.150 nan 0.000 0.487 42 E N -0.717 119.317 120.200 -0.277 0.000 2.030 42 E HA -0.090 4.259 4.350 -0.002 0.000 0.189 42 E C 1.652 177.916 176.600 -0.560 0.000 0.974 42 E CA 1.240 57.428 56.400 -0.354 0.000 0.807 42 E CB -0.289 29.191 29.700 -0.366 0.000 0.771 42 E HN 0.586 nan 8.360 nan 0.000 0.451 43 W N 0.569 121.366 121.300 -0.838 0.000 2.374 43 W HA 0.040 4.699 4.660 -0.001 0.000 0.288 43 W C -0.870 175.288 176.519 -0.601 0.000 1.218 43 W CA 0.420 57.037 57.345 -1.213 0.000 1.245 43 W CB -1.999 26.598 29.460 -1.438 0.000 1.126 43 W HN 0.309 nan 8.180 nan 0.000 0.545 44 P HA -0.155 nan 4.420 nan 0.000 0.218 44 P C 1.688 179.013 177.300 0.041 0.000 1.146 44 P CA 3.006 66.161 63.100 0.091 0.000 0.813 44 P CB -0.416 31.336 31.700 0.087 0.000 0.778 45 T N -5.121 109.421 114.554 -0.021 0.000 3.160 45 T HA 0.009 4.358 4.350 -0.002 0.000 0.257 45 T C 1.452 176.301 174.700 0.249 0.000 1.147 45 T CA 0.314 62.462 62.100 0.079 0.000 1.064 45 T CB -1.353 67.556 68.868 0.068 0.000 0.949 45 T HN 0.122 nan 8.240 nan 0.000 0.526 46 F N 1.371 121.338 119.950 0.029 0.000 2.748 46 F HA 0.164 4.690 4.527 -0.002 0.000 0.299 46 F C 1.374 177.180 175.800 0.010 0.000 1.154 46 F CA -0.169 57.833 58.000 0.004 0.000 1.446 46 F CB -0.344 38.637 39.000 -0.031 0.000 1.112 46 F HN 0.231 nan 8.300 nan 0.000 0.584 47 N N 0.609 119.427 118.700 0.197 0.000 2.740 47 N HA -0.188 4.551 4.740 -0.002 0.000 0.248 47 N C 0.137 175.710 175.510 0.106 0.000 1.062 47 N CA 0.808 53.929 53.050 0.118 0.000 0.704 47 N CB -1.180 37.356 38.487 0.081 0.000 0.968 47 N HN 0.247 nan 8.380 nan 0.000 0.547 48 V N -3.560 116.436 119.914 0.137 0.000 3.276 48 V HA 0.686 4.805 4.120 -0.002 0.000 0.319 48 V C 1.550 177.707 176.094 0.105 0.000 1.427 48 V CA 0.700 63.066 62.300 0.110 0.000 1.102 48 V CB 0.434 32.326 31.823 0.116 0.000 1.020 48 V HN 0.715 nan 8.190 nan 0.000 0.456 49 G N -0.761 108.100 108.800 0.102 0.000 2.143 49 G HA2 -0.313 3.646 3.960 -0.002 0.000 0.249 49 G HA3 -0.313 3.646 3.960 -0.002 0.000 0.249 49 G C -0.002 174.937 174.900 0.065 0.000 0.981 49 G CA 0.167 45.303 45.100 0.061 0.000 0.665 49 G HN 0.863 nan 8.290 nan 0.000 0.528 50 W N 2.368 123.638 121.300 -0.050 0.000 2.397 50 W HA 0.415 5.073 4.660 -0.002 0.000 0.327 50 W C -2.059 174.411 176.519 -0.081 0.000 1.421 50 W CA -0.995 56.298 57.345 -0.086 0.000 1.288 50 W CB 0.565 29.970 29.460 -0.092 0.000 1.312 50 W HN 0.178 nan 8.180 nan 0.000 0.559 51 P HA 0.192 nan 4.420 nan 0.000 0.278 51 P C 0.535 177.657 177.300 -0.297 0.000 1.238 51 P CA 0.093 62.967 63.100 -0.376 0.000 0.794 51 P CB 0.713 32.164 31.700 -0.414 0.000 0.955 52 R N 1.457 121.911 120.500 -0.077 0.000 2.152 52 R HA -0.102 4.237 4.340 -0.002 0.000 0.232 52 R C 1.041 177.340 176.300 -0.002 0.000 1.117 52 R CA 1.502 57.611 56.100 0.015 0.000 0.981 52 R CB -0.297 30.008 30.300 0.007 0.000 0.870 52 R HN 0.628 nan 8.270 nan 0.000 0.451 53 D N -0.545 119.811 120.400 -0.073 0.000 2.325 53 D HA 0.095 4.734 4.640 -0.002 0.000 0.225 53 D C 0.746 176.996 176.300 -0.084 0.000 1.096 53 D CA 0.576 54.557 54.000 -0.032 0.000 0.844 53 D CB 0.091 40.874 40.800 -0.028 0.000 0.925 53 D HN 0.194 nan 8.370 nan 0.000 0.513 54 G N -0.476 108.147 108.800 -0.294 0.000 2.828 54 G HA2 -0.020 3.938 3.960 -0.002 0.000 0.463 54 G HA3 -0.020 3.938 3.960 -0.002 0.000 0.463 54 G C -0.603 173.837 174.900 -0.767 0.000 1.394 54 G CA -0.195 44.555 45.100 -0.583 0.000 0.862 54 G HN 0.598 nan 8.290 nan 0.000 0.540 55 T N -1.533 112.476 114.554 -0.908 0.000 2.885 55 T HA 0.605 4.954 4.350 -0.002 0.000 0.322 55 T C -0.508 173.994 174.700 -0.330 0.000 1.387 55 T CA -0.087 61.620 62.100 -0.655 0.000 1.041 55 T CB 0.953 69.388 68.868 -0.723 0.000 1.287 55 T HN 1.034 nan 8.240 nan 0.000 0.491 56 F N 1.882 121.907 119.950 0.125 0.000 2.639 56 F HA 0.425 4.951 4.527 -0.002 0.000 0.302 56 F C 1.318 177.164 175.800 0.077 0.000 1.097 56 F CA -0.928 57.186 58.000 0.190 0.000 1.294 56 F CB 0.101 39.196 39.000 0.158 0.000 1.027 56 F HN 0.431 nan 8.300 nan 0.000 0.550 57 N N 1.757 120.527 118.700 0.117 0.000 2.452 57 N HA 0.026 4.765 4.740 -0.002 0.000 0.266 57 N C 1.299 176.847 175.510 0.063 0.000 1.175 57 N CA 0.045 53.124 53.050 0.049 0.000 0.945 57 N CB 0.714 39.187 38.487 -0.024 0.000 1.063 57 N HN 0.255 nan 8.380 nan 0.000 0.472 58 R N 2.418 122.929 120.500 0.019 0.000 2.096 58 R HA -0.124 4.215 4.340 -0.002 0.000 0.235 58 R C 0.611 176.927 176.300 0.027 0.000 1.127 58 R CA 1.363 57.462 56.100 -0.003 0.000 0.968 58 R CB 0.070 30.270 30.300 -0.166 0.000 0.861 58 R HN 0.622 nan 8.270 nan 0.000 0.440 59 D N 0.665 121.069 120.400 0.007 0.000 2.117 59 D HA -0.109 4.529 4.640 -0.002 0.000 0.198 59 D C 2.001 178.324 176.300 0.038 0.000 0.982 59 D CA 0.933 54.942 54.000 0.014 0.000 0.828 59 D CB -0.155 40.645 40.800 -0.000 0.000 0.967 59 D HN 0.150 nan 8.370 nan 0.000 0.464 60 L N 0.542 121.792 121.223 0.045 0.000 2.056 60 L HA -0.129 4.210 4.340 -0.002 0.000 0.207 60 L C 2.404 179.385 176.870 0.185 0.000 1.078 60 L CA 0.519 55.413 54.840 0.090 0.000 0.749 60 L CB -0.186 41.881 42.059 0.013 0.000 0.901 60 L HN 0.049 nan 8.230 nan 0.000 0.433 61 I N -0.227 120.468 120.570 0.208 0.000 2.208 61 I HA -0.293 3.876 4.170 -0.002 0.000 0.245 61 I C 2.511 178.654 176.117 0.043 0.000 1.097 61 I CA 1.763 63.184 61.300 0.201 0.000 1.363 61 I CB -1.249 36.910 38.000 0.265 0.000 1.051 61 I HN 0.304 nan 8.210 nan 0.000 0.413 62 T N 0.640 115.227 114.554 0.055 0.000 2.746 62 T HA -0.180 4.169 4.350 -0.002 0.000 0.267 62 T C 1.883 176.571 174.700 -0.020 0.000 1.039 62 T CA 1.135 63.243 62.100 0.013 0.000 1.142 62 T CB -0.094 68.793 68.868 0.031 0.000 0.866 62 T HN 0.306 nan 8.240 nan 0.000 0.444 63 Q N 0.486 120.288 119.800 0.003 0.000 2.119 63 Q HA -0.006 4.333 4.340 -0.002 0.000 0.201 63 Q C 2.632 178.610 176.000 -0.037 0.000 0.972 63 Q CA 0.862 56.664 55.803 -0.002 0.000 0.847 63 Q CB -0.819 27.938 28.738 0.032 0.000 0.903 63 Q HN 0.406 nan 8.270 nan 0.000 0.433 64 V N 1.352 121.200 119.914 -0.110 0.000 2.358 64 V HA -0.236 3.883 4.120 -0.002 0.000 0.246 64 V C 2.451 178.395 176.094 -0.250 0.000 1.047 64 V CA 1.812 63.942 62.300 -0.284 0.000 1.035 64 V CB -0.499 30.803 31.823 -0.868 0.000 0.658 64 V HN 0.335 nan 8.190 nan 0.000 0.452 65 K N 0.039 120.315 120.400 -0.206 0.000 2.063 65 K HA -0.174 4.144 4.320 -0.002 0.000 0.208 65 K C 2.083 178.682 176.600 -0.001 0.000 1.048 65 K CA 1.696 57.925 56.287 -0.096 0.000 0.928 65 K CB -0.260 32.142 32.500 -0.164 0.000 0.713 65 K HN 0.418 nan 8.250 nan 0.000 0.442 66 I N 1.209 121.755 120.570 -0.040 0.000 2.208 66 I HA -0.336 3.833 4.170 -0.002 0.000 0.245 66 I C 2.218 178.341 176.117 0.010 0.000 1.097 66 I CA 1.188 62.484 61.300 -0.006 0.000 1.363 66 I CB -0.221 37.767 38.000 -0.021 0.000 1.051 66 I HN 0.133 nan 8.210 nan 0.000 0.413 67 K N 0.512 120.881 120.400 -0.050 0.000 2.002 67 K HA -0.104 4.215 4.320 -0.002 0.000 0.209 67 K C 2.151 178.736 176.600 -0.024 0.000 1.048 67 K CA 1.179 57.382 56.287 -0.139 0.000 0.930 67 K CB -0.882 31.361 32.500 -0.429 0.000 0.714 67 K HN 0.210 nan 8.250 nan 0.000 0.438 68 V N 0.656 120.618 119.914 0.079 0.000 2.343 68 V HA -0.194 3.925 4.120 -0.002 0.000 0.247 68 V C 1.897 178.062 176.094 0.119 0.000 1.051 68 V CA 1.550 63.958 62.300 0.180 0.000 1.036 68 V CB -0.482 31.456 31.823 0.192 0.000 0.654 68 V HN 0.088 nan 8.190 nan 0.000 0.451 69 F N 0.053 119.994 119.950 -0.014 0.000 2.765 69 F HA 0.276 4.802 4.527 -0.002 0.000 0.302 69 F C 1.560 177.343 175.800 -0.029 0.000 1.111 69 F CA -0.122 57.870 58.000 -0.012 0.000 1.359 69 F CB -0.278 38.716 39.000 -0.011 0.000 1.097 69 F HN 0.000 nan 8.300 nan 0.000 0.577 70 S N 2.220 117.969 115.700 0.082 0.000 2.558 70 S HA 0.103 4.571 4.470 -0.002 0.000 0.288 70 S C -2.107 172.481 174.600 -0.020 0.000 1.318 70 S CA -1.282 56.932 58.200 0.024 0.000 1.056 70 S CB 0.264 63.467 63.200 0.005 0.000 0.853 70 S HN -0.080 nan 8.310 nan 0.000 0.505 71 P HA 0.444 nan 4.420 nan 0.000 0.274 71 P C 0.699 177.944 177.300 -0.091 0.000 1.237 71 P CA 0.454 63.523 63.100 -0.052 0.000 0.793 71 P CB 0.018 31.693 31.700 -0.041 0.000 0.977 72 G N 2.522 111.269 108.800 -0.088 0.000 2.642 72 G HA2 -0.161 3.798 3.960 -0.002 0.000 0.231 72 G HA3 -0.161 3.798 3.960 -0.002 0.000 0.231 72 G C -1.838 172.994 174.900 -0.113 0.000 1.338 72 G CA -0.068 44.967 45.100 -0.108 0.000 0.883 72 G HN 0.459 nan 8.290 nan 0.000 0.570 73 P HA 0.028 nan 4.420 nan 0.000 0.237 73 P C 0.818 178.123 177.300 0.009 0.000 1.178 73 P CA 1.373 64.439 63.100 -0.056 0.000 0.766 73 P CB -0.048 31.635 31.700 -0.028 0.000 0.876 74 H N -0.604 118.359 119.070 -0.178 0.000 2.563 74 H HA 0.271 4.825 4.556 -0.002 0.000 0.264 74 H C 1.549 176.628 175.328 -0.415 0.000 0.957 74 H CA -0.106 55.796 56.048 -0.243 0.000 1.173 74 H CB -0.527 29.135 29.762 -0.168 0.000 1.420 74 H HN 0.102 nan 8.280 nan 0.000 0.551 75 G N -0.593 108.069 108.800 -0.230 0.000 2.616 75 G HA2 0.218 4.177 3.960 -0.002 0.000 0.268 75 G HA3 0.218 4.177 3.960 -0.002 0.000 0.268 75 G C -0.990 173.564 174.900 -0.576 0.000 1.213 75 G CA -0.378 44.545 45.100 -0.296 0.000 0.926 75 G HN 0.458 nan 8.290 nan 0.000 0.523 76 H N 0.420 119.458 119.070 -0.053 0.000 2.488 76 H HA 0.271 4.826 4.556 -0.002 0.000 0.237 76 H C -1.858 173.434 175.328 -0.060 0.000 1.395 76 H CA -1.139 54.889 56.048 -0.034 0.000 1.491 76 H CB 1.933 31.697 29.762 0.004 0.000 1.567 76 H HN 0.260 nan 8.280 nan 0.000 0.508 77 P HA -0.191 nan 4.420 nan 0.000 0.218 77 P C 1.336 178.667 177.300 0.052 0.000 1.148 77 P CA 1.246 64.323 63.100 -0.038 0.000 0.822 77 P CB 0.344 32.022 31.700 -0.037 0.000 0.784 78 D N -0.523 119.947 120.400 0.116 0.000 2.264 78 D HA -0.181 4.458 4.640 -0.002 0.000 0.208 78 D C 1.481 177.943 176.300 0.269 0.000 0.966 78 D CA 1.093 55.218 54.000 0.208 0.000 0.864 78 D CB -0.945 39.995 40.800 0.232 0.000 0.933 78 D HN 0.286 nan 8.370 nan 0.000 0.499 79 Q N 0.030 119.886 119.800 0.094 0.000 2.392 79 Q HA 0.110 4.449 4.340 -0.002 0.000 0.203 79 Q C 2.188 178.404 176.000 0.361 0.000 0.917 79 Q CA -0.134 55.707 55.803 0.063 0.000 0.939 79 Q CB 0.671 29.297 28.738 -0.186 0.000 1.063 79 Q HN 0.129 nan 8.270 nan 0.000 0.516 80 V N 1.772 121.823 119.914 0.228 0.000 2.255 80 V HA -0.223 3.896 4.120 -0.002 0.000 0.247 80 V C -0.805 175.482 176.094 0.323 0.000 1.051 80 V CA 2.098 64.508 62.300 0.183 0.000 1.018 80 V CB -1.307 30.455 31.823 -0.101 0.000 0.641 80 V HN 0.265 nan 8.190 nan 0.000 0.445 81 P HA -0.145 nan 4.420 nan 0.000 0.218 81 P C 1.253 178.669 177.300 0.193 0.000 1.148 81 P CA 1.564 64.765 63.100 0.169 0.000 0.822 81 P CB -0.098 31.626 31.700 0.040 0.000 0.784 82 Y N -1.358 119.254 120.300 0.519 0.000 2.153 82 Y HA -0.103 4.446 4.550 -0.002 0.000 0.289 82 Y C 2.285 178.625 175.900 0.734 0.000 1.127 82 Y CA 0.760 59.278 58.100 0.696 0.000 1.131 82 Y CB -1.153 37.742 38.460 0.725 0.000 0.995 82 Y HN -0.152 nan 8.280 nan 0.000 0.505 83 I N -0.717 120.255 120.570 0.670 0.000 2.394 83 I HA -0.175 3.994 4.170 -0.002 0.000 0.251 83 I C 2.034 178.362 176.117 0.352 0.000 1.136 83 I CA 0.916 62.411 61.300 0.324 0.000 1.425 83 I CB -0.464 37.472 38.000 -0.107 0.000 1.079 83 I HN -0.016 nan 8.210 nan 0.000 0.425 84 V N -0.179 119.950 119.914 0.358 0.000 2.407 84 V HA -0.306 3.813 4.120 -0.002 0.000 0.248 84 V C 2.554 178.814 176.094 0.278 0.000 1.055 84 V CA 2.368 64.831 62.300 0.271 0.000 1.049 84 V CB -1.035 30.944 31.823 0.259 0.000 0.662 84 V HN 0.585 nan 8.190 nan 0.000 0.455 85 T N -1.858 112.910 114.554 0.358 0.000 2.812 85 T HA -0.202 4.147 4.350 -0.002 0.000 0.264 85 T C 1.500 176.457 174.700 0.428 0.000 1.042 85 T CA 1.558 63.859 62.100 0.336 0.000 1.140 85 T CB -0.299 68.764 68.868 0.325 0.000 0.870 85 T HN 0.568 nan 8.240 nan 0.000 0.445 86 W N 1.716 123.296 121.300 0.467 0.000 2.335 86 W HA -0.027 4.632 4.660 -0.002 0.000 0.311 86 W C 2.599 179.339 176.519 0.368 0.000 1.213 86 W CA 1.463 59.092 57.345 0.473 0.000 1.274 86 W CB -0.398 29.315 29.460 0.420 0.000 1.148 86 W HN 0.420 nan 8.180 nan 0.000 0.498 87 E N 0.206 120.710 120.200 0.506 0.000 2.085 87 E HA -0.248 4.101 4.350 -0.002 0.000 0.194 87 E C 2.253 179.087 176.600 0.390 0.000 0.994 87 E CA 1.557 58.202 56.400 0.408 0.000 0.801 87 E CB -0.304 29.555 29.700 0.266 0.000 0.743 87 E HN 0.181 nan 8.360 nan 0.000 0.453 88 A N 1.030 124.005 122.820 0.259 0.000 1.902 88 A HA -0.159 4.160 4.320 -0.002 0.000 0.217 88 A C 2.212 179.887 177.584 0.152 0.000 1.181 88 A CA 1.164 53.299 52.037 0.163 0.000 0.623 88 A CB -0.669 18.383 19.000 0.088 0.000 0.818 88 A HN 0.309 nan 8.150 nan 0.000 0.443 89 L N -0.826 120.489 121.223 0.153 0.000 2.042 89 L HA -0.230 4.109 4.340 -0.002 0.000 0.210 89 L C 3.094 179.966 176.870 0.004 0.000 1.076 89 L CA 1.224 56.069 54.840 0.008 0.000 0.749 89 L CB -0.520 41.572 42.059 0.055 0.000 0.893 89 L HN 0.447 nan 8.230 nan 0.000 0.432 90 A N -0.725 122.210 122.820 0.192 0.000 1.930 90 A HA -0.172 4.146 4.320 -0.002 0.000 0.217 90 A C 2.028 179.626 177.584 0.023 0.000 1.175 90 A CA 1.299 53.412 52.037 0.127 0.000 0.627 90 A CB -0.662 18.462 19.000 0.208 0.000 0.815 90 A HN 0.309 nan 8.150 nan 0.000 0.443 91 F N -0.435 119.525 119.950 0.017 0.000 2.293 91 F HA 0.038 4.564 4.527 -0.002 0.000 0.297 91 F C 0.602 176.375 175.800 -0.045 0.000 1.089 91 F CA 1.394 59.390 58.000 -0.007 0.000 1.377 91 F CB 0.351 39.353 39.000 0.003 0.000 1.051 91 F HN 0.150 nan 8.300 nan 0.000 0.511 92 D N 0.338 120.795 120.400 0.095 0.000 2.405 92 D HA 0.204 4.843 4.640 -0.002 0.000 0.264 92 D C -2.828 173.393 176.300 -0.131 0.000 1.240 92 D CA -2.407 51.585 54.000 -0.013 0.000 0.893 92 D CB 0.810 41.610 40.800 -0.000 0.000 1.198 92 D HN -0.146 nan 8.370 nan 0.000 0.514 93 P HA 0.250 nan 4.420 nan 0.000 0.271 93 P C -2.427 174.626 177.300 -0.412 0.000 1.226 93 P CA -1.035 61.850 63.100 -0.359 0.000 0.765 93 P CB 0.296 31.798 31.700 -0.331 0.000 0.835 94 P HA 0.169 nan 4.420 nan 0.000 0.274 94 P C -1.922 174.992 177.300 -0.644 0.000 1.260 94 P CA -1.591 61.126 63.100 -0.638 0.000 0.793 94 P CB -0.802 30.335 31.700 -0.939 0.000 1.048 95 P HA -0.101 nan 4.420 nan 0.000 0.219 95 P C 1.142 178.337 177.300 -0.175 0.000 1.146 95 P CA 1.437 64.412 63.100 -0.209 0.000 0.808 95 P CB -0.419 31.252 31.700 -0.049 0.000 0.779 96 W N -0.493 120.660 121.300 -0.245 0.000 3.256 96 W HA 0.280 4.939 4.660 -0.001 0.000 0.269 96 W C -0.100 176.286 176.519 -0.222 0.000 1.310 96 W CA -0.061 57.130 57.345 -0.256 0.000 1.673 96 W CB -0.712 28.412 29.460 -0.560 0.000 1.115 96 W HN -0.227 nan 8.180 nan 0.000 0.686 97 V N 4.004 123.573 119.914 -0.575 0.000 2.328 97 V HA 0.314 4.433 4.120 -0.002 0.000 0.278 97 V C 0.597 176.503 176.094 -0.313 0.000 1.021 97 V CA -1.203 60.736 62.300 -0.602 0.000 0.838 97 V CB 0.804 31.808 31.823 -1.365 0.000 0.999 97 V HN -0.152 nan 8.190 nan 0.000 0.447 98 K N 0.000 120.347 120.400 -0.088 0.000 2.780 98 K HA 0.000 4.319 4.320 -0.002 0.000 0.191 98 K CA 0.000 56.251 56.287 -0.060 0.000 0.838 98 K CB 0.000 32.510 32.500 0.017 0.000 1.064 98 K HN 0.000 nan 8.250 nan 0.000 0.543