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 2djh_1_A DATA FIRST_RESID 16 DATA SEQUENCE KIPGLKIDQK IRGQMPERGW TEDDIKNTVS NGATGTSFDK RSPKKTPPDY DATA SEQUENCE LGRNDPATVY GSPGKYVVVN DRTGEVTQIS DKTDPGWVDD SRIQWG 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 16 K HA 0.000 nan 4.320 nan 0.000 0.191 16 K C 0.000 176.561 176.600 -0.066 0.000 0.988 16 K CA 0.000 56.270 56.287 -0.028 0.000 0.838 16 K CB 0.000 32.495 32.500 -0.008 0.000 1.064 17 I N 2.067 122.597 120.570 -0.067 0.000 2.202 17 I HA -0.129 4.010 4.170 -0.051 0.000 0.242 17 I C -0.975 175.109 176.117 -0.055 0.000 1.091 17 I CA 1.199 62.453 61.300 -0.077 0.000 1.368 17 I CB -0.618 37.344 38.000 -0.064 0.000 1.058 17 I HN 0.028 nan 8.210 nan 0.000 0.410 18 P HA -0.063 nan 4.420 nan 0.000 0.223 18 P C 1.337 178.619 177.300 -0.030 0.000 1.151 18 P CA 1.095 64.178 63.100 -0.029 0.000 0.787 18 P CB -0.091 31.597 31.700 -0.020 0.000 0.788 19 G N -1.001 107.779 108.800 -0.033 0.000 2.880 19 G HA2 0.040 3.970 3.960 -0.051 0.000 0.209 19 G HA3 0.040 3.970 3.960 -0.051 0.000 0.209 19 G C 0.391 175.267 174.900 -0.039 0.000 1.157 19 G CA -0.236 44.846 45.100 -0.030 0.000 0.779 19 G HN 0.192 nan 8.290 nan 0.000 0.539 20 L N 1.155 122.346 121.223 -0.053 0.000 2.559 20 L HA 0.120 4.429 4.340 -0.051 0.000 0.274 20 L C 0.096 176.933 176.870 -0.055 0.000 1.205 20 L CA 0.619 55.420 54.840 -0.066 0.000 0.907 20 L CB 0.511 42.518 42.059 -0.087 0.000 1.153 20 L HN 0.047 nan 8.230 nan 0.000 0.490 21 K N 4.934 125.301 120.400 -0.055 0.000 2.358 21 K HA 0.508 4.798 4.320 -0.051 0.000 0.260 21 K C -1.203 175.363 176.600 -0.058 0.000 0.956 21 K CA -0.740 55.517 56.287 -0.050 0.000 0.834 21 K CB 2.044 34.517 32.500 -0.045 0.000 1.102 21 K HN 0.278 nan 8.250 nan 0.000 0.431 22 I N 3.731 124.268 120.570 -0.055 0.000 2.359 22 I HA 0.050 4.189 4.170 -0.051 0.000 0.284 22 I C 0.051 176.140 176.117 -0.047 0.000 1.018 22 I CA -0.744 60.521 61.300 -0.058 0.000 1.173 22 I CB 0.867 38.832 38.000 -0.057 0.000 1.326 22 I HN 0.581 nan 8.210 nan 0.000 0.462 23 D N 3.691 124.060 120.400 -0.051 0.000 2.393 23 D HA 0.012 4.621 4.640 -0.051 0.000 0.246 23 D C 0.951 177.235 176.300 -0.027 0.000 1.275 23 D CA -0.352 53.620 54.000 -0.045 0.000 0.979 23 D CB 0.560 41.321 40.800 -0.065 0.000 1.101 23 D HN 0.565 nan 8.370 nan 0.000 0.505 24 Q N -0.729 119.063 119.800 -0.014 0.000 2.135 24 Q HA -0.227 4.082 4.340 -0.051 0.000 0.204 24 Q C 1.742 177.748 176.000 0.009 0.000 0.981 24 Q CA 1.236 57.042 55.803 0.005 0.000 0.856 24 Q CB 0.062 28.814 28.738 0.024 0.000 0.902 24 Q HN 0.369 nan 8.270 nan 0.000 0.425 25 K N 0.444 120.850 120.400 0.009 0.000 2.002 25 K HA -0.140 4.149 4.320 -0.051 0.000 0.209 25 K C 2.021 178.623 176.600 0.004 0.000 1.048 25 K CA 1.096 57.392 56.287 0.016 0.000 0.930 25 K CB -0.198 32.314 32.500 0.019 0.000 0.714 25 K HN 0.283 nan 8.250 nan 0.000 0.438 26 I N 0.991 121.551 120.570 -0.017 0.000 2.226 26 I HA -0.241 3.898 4.170 -0.051 0.000 0.245 26 I C 2.485 178.585 176.117 -0.028 0.000 1.100 26 I CA 1.015 62.293 61.300 -0.037 0.000 1.374 26 I CB -1.011 36.949 38.000 -0.067 0.000 1.057 26 I HN 0.150 nan 8.210 nan 0.000 0.413 27 R N 1.548 122.037 120.500 -0.019 0.000 2.096 27 R HA -0.145 4.164 4.340 -0.051 0.000 0.240 27 R C 2.305 178.609 176.300 0.007 0.000 1.139 27 R CA 1.906 58.002 56.100 -0.007 0.000 0.952 27 R CB -1.173 29.124 30.300 -0.004 0.000 0.854 27 R HN 0.366 nan 8.270 nan 0.000 0.436 28 G N -0.732 108.075 108.800 0.011 0.000 2.471 28 G HA2 -0.216 3.713 3.960 -0.051 0.000 0.219 28 G HA3 -0.216 3.713 3.960 -0.051 0.000 0.219 28 G C 1.126 176.041 174.900 0.025 0.000 1.125 28 G CA 0.460 45.572 45.100 0.020 0.000 0.775 28 G HN 0.448 nan 8.290 nan 0.000 0.548 29 Q N -0.603 119.210 119.800 0.022 0.000 2.269 29 Q HA 0.176 4.486 4.340 -0.051 0.000 0.201 29 Q C 2.526 178.553 176.000 0.045 0.000 0.946 29 Q CA 0.276 56.098 55.803 0.030 0.000 0.877 29 Q CB -0.150 28.600 28.738 0.020 0.000 0.963 29 Q HN 0.437 nan 8.270 nan 0.000 0.472 30 M N 1.301 120.927 119.600 0.044 0.000 2.151 30 M HA -0.206 4.244 4.480 -0.051 0.000 0.256 30 M C -0.739 175.626 176.300 0.109 0.000 1.072 30 M CA 2.268 57.628 55.300 0.100 0.000 1.090 30 M CB -1.326 31.321 32.600 0.078 0.000 1.294 30 M HN 0.113 nan 8.290 nan 0.000 0.415 31 P HA -0.138 nan 4.420 nan 0.000 0.219 31 P C 0.537 177.854 177.300 0.029 0.000 1.150 31 P CA 1.511 64.634 63.100 0.038 0.000 0.814 31 P CB -0.240 31.476 31.700 0.026 0.000 0.787 32 E N 0.218 120.440 120.200 0.037 0.000 2.152 32 E HA -0.067 4.252 4.350 -0.051 0.000 0.192 32 E C 1.894 178.511 176.600 0.028 0.000 0.983 32 E CA 0.662 57.081 56.400 0.032 0.000 0.818 32 E CB -0.233 29.491 29.700 0.040 0.000 0.758 32 E HN 0.339 nan 8.360 nan 0.000 0.467 33 R N -0.182 120.349 120.500 0.051 0.000 2.393 33 R HA 0.142 4.452 4.340 -0.051 0.000 0.244 33 R C 0.679 176.975 176.300 -0.008 0.000 0.920 33 R CA 0.448 56.575 56.100 0.045 0.000 1.076 33 R CB 0.861 31.218 30.300 0.095 0.000 1.119 33 R HN 0.206 nan 8.270 nan 0.000 0.524 34 G N 0.870 109.648 108.800 -0.037 0.000 2.160 34 G HA2 -0.236 3.693 3.960 -0.051 0.000 0.244 34 G HA3 -0.236 3.693 3.960 -0.051 0.000 0.244 34 G C -0.697 174.040 174.900 -0.270 0.000 1.022 34 G CA -0.165 44.831 45.100 -0.173 0.000 0.741 34 G HN 0.288 nan 8.290 nan 0.000 0.508 35 W N 0.536 121.787 121.300 -0.081 0.000 2.587 35 W HA 0.644 5.274 4.660 -0.050 0.000 0.324 35 W C 0.778 177.265 176.519 -0.054 0.000 1.040 35 W CA -0.102 57.199 57.345 -0.074 0.000 1.222 35 W CB 1.607 31.013 29.460 -0.089 0.000 1.381 35 W HN 0.411 nan 8.180 nan 0.000 0.483 36 T N -2.084 112.587 114.554 0.195 0.000 2.948 36 T HA 0.280 4.599 4.350 -0.051 0.000 0.285 36 T C 0.800 175.576 174.700 0.127 0.000 1.019 36 T CA -0.643 61.524 62.100 0.111 0.000 1.013 36 T CB 1.975 70.874 68.868 0.052 0.000 1.117 36 T HN 0.612 nan 8.240 nan 0.000 0.533 37 E N 0.072 120.313 120.200 0.068 0.000 2.110 37 E HA -0.192 4.127 4.350 -0.051 0.000 0.193 37 E C 1.122 177.752 176.600 0.050 0.000 0.988 37 E CA 1.335 57.762 56.400 0.044 0.000 0.804 37 E CB -0.087 29.622 29.700 0.015 0.000 0.745 37 E HN 0.653 nan 8.360 nan 0.000 0.458 38 D N 0.759 121.188 120.400 0.048 0.000 2.144 38 D HA -0.152 4.457 4.640 -0.051 0.000 0.199 38 D C 1.453 177.797 176.300 0.073 0.000 0.984 38 D CA 0.974 54.999 54.000 0.041 0.000 0.834 38 D CB -0.292 40.523 40.800 0.025 0.000 0.955 38 D HN 0.230 nan 8.370 nan 0.000 0.465 39 D N 0.430 120.900 120.400 0.116 0.000 2.104 39 D HA -0.105 4.504 4.640 -0.051 0.000 0.194 39 D C 2.324 178.820 176.300 0.326 0.000 0.994 39 D CA 0.456 54.565 54.000 0.181 0.000 0.830 39 D CB -0.333 40.578 40.800 0.185 0.000 0.959 39 D HN 0.264 nan 8.370 nan 0.000 0.452 40 I N 0.824 121.587 120.570 0.321 0.000 2.163 40 I HA -0.286 3.854 4.170 -0.051 0.000 0.243 40 I C 2.291 178.426 176.117 0.029 0.000 1.085 40 I CA 1.265 62.639 61.300 0.124 0.000 1.347 40 I CB -0.156 37.808 38.000 -0.061 0.000 1.044 40 I HN -0.019 nan 8.210 nan 0.000 0.408 41 K N 0.474 120.883 120.400 0.015 0.000 2.057 41 K HA -0.134 4.155 4.320 -0.051 0.000 0.206 41 K C 1.899 178.496 176.600 -0.005 0.000 1.050 41 K CA 1.318 57.588 56.287 -0.028 0.000 0.935 41 K CB -0.251 32.237 32.500 -0.020 0.000 0.715 41 K HN 0.315 nan 8.250 nan 0.000 0.439 42 N N 0.399 119.124 118.700 0.042 0.000 2.120 42 N HA -0.111 4.599 4.740 -0.051 0.000 0.188 42 N C 1.772 177.328 175.510 0.076 0.000 1.024 42 N CA 1.417 54.496 53.050 0.049 0.000 0.852 42 N CB -0.546 37.972 38.487 0.052 0.000 1.003 42 N HN 0.131 nan 8.380 nan 0.000 0.424 43 T N 1.054 115.689 114.554 0.135 0.000 2.777 43 T HA -0.024 4.295 4.350 -0.051 0.000 0.266 43 T C 2.162 176.941 174.700 0.132 0.000 1.040 43 T CA 0.671 62.888 62.100 0.194 0.000 1.141 43 T CB -0.216 68.874 68.868 0.372 0.000 0.868 43 T HN -0.030 nan 8.240 nan 0.000 0.444 44 V N 1.522 121.407 119.914 -0.048 0.000 2.407 44 V HA -0.142 3.947 4.120 -0.051 0.000 0.248 44 V C 2.594 178.617 176.094 -0.117 0.000 1.055 44 V CA 1.650 63.724 62.300 -0.375 0.000 1.049 44 V CB -0.665 30.796 31.823 -0.602 0.000 0.662 44 V HN 0.427 nan 8.190 nan 0.000 0.455 45 S N 0.054 115.734 115.700 -0.033 0.000 2.474 45 S HA -0.147 4.292 4.470 -0.051 0.000 0.235 45 S C 1.531 176.176 174.600 0.076 0.000 0.997 45 S CA 1.088 59.300 58.200 0.019 0.000 0.949 45 S CB -0.593 62.614 63.200 0.012 0.000 0.766 45 S HN 0.712 nan 8.310 nan 0.000 0.517 46 N N 0.809 119.578 118.700 0.115 0.000 2.521 46 N HA 0.227 4.936 4.740 -0.051 0.000 0.188 46 N C 0.564 176.170 175.510 0.160 0.000 1.146 46 N CA 0.084 53.209 53.050 0.125 0.000 0.893 46 N CB 0.209 38.774 38.487 0.130 0.000 0.975 46 N HN 0.421 nan 8.380 nan 0.000 0.451 47 G N 0.284 109.223 108.800 0.232 0.000 2.692 47 G HA2 -0.037 3.892 3.960 -0.051 0.000 0.686 47 G HA3 -0.037 3.892 3.960 -0.051 0.000 0.686 47 G C -0.424 174.609 174.900 0.221 0.000 1.243 47 G CA -0.635 44.605 45.100 0.234 0.000 0.782 47 G HN 0.300 nan 8.290 nan 0.000 0.625 48 A N 0.569 123.396 122.820 0.013 0.000 2.511 48 A HA 0.668 4.957 4.320 -0.051 0.000 0.242 48 A C 1.537 179.026 177.584 -0.158 0.000 1.069 48 A CA 1.505 53.306 52.037 -0.392 0.000 0.763 48 A CB 0.117 18.895 19.000 -0.370 0.000 1.001 48 A HN 2.358 nan 8.150 nan 0.000 0.498 49 T N -0.644 113.822 114.554 -0.146 0.000 3.043 49 T HA 0.560 4.879 4.350 -0.051 0.000 0.272 49 T C 0.525 175.277 174.700 0.088 0.000 0.990 49 T CA 0.448 62.583 62.100 0.060 0.000 0.897 49 T CB -0.035 68.969 68.868 0.227 0.000 1.111 49 T HN 1.957 nan 8.240 nan 0.000 0.529 50 G N 0.851 109.572 108.800 -0.131 0.000 2.349 50 G HA2 0.504 4.433 3.960 -0.051 0.000 0.294 50 G HA3 0.504 4.433 3.960 -0.051 0.000 0.294 50 G C -1.129 173.570 174.900 -0.335 0.000 1.380 50 G CA -0.138 44.832 45.100 -0.216 0.000 0.811 50 G HN 0.639 nan 8.290 nan 0.000 0.519 51 T N -2.690 111.647 114.554 -0.361 0.000 2.907 51 T HA 0.893 5.212 4.350 -0.051 0.000 0.290 51 T C -0.073 174.352 174.700 -0.459 0.000 1.066 51 T CA 0.020 61.889 62.100 -0.386 0.000 1.012 51 T CB 1.929 70.592 68.868 -0.341 0.000 1.184 51 T HN 1.815 nan 8.240 nan 0.000 0.522 52 S N -0.892 114.491 115.700 -0.529 0.000 2.714 52 S HA 0.738 5.177 4.470 -0.051 0.000 0.280 52 S C -2.266 171.892 174.600 -0.737 0.000 1.200 52 S CA -0.916 56.984 58.200 -0.499 0.000 0.900 52 S CB 0.623 63.626 63.200 -0.330 0.000 1.235 52 S HN 0.657 nan 8.310 nan 0.000 0.512 53 F N 1.611 121.506 119.950 -0.093 0.000 2.561 53 F HA 0.388 4.910 4.527 -0.008 0.000 0.313 53 F C -0.715 175.058 175.800 -0.045 0.000 1.126 53 F CA -0.745 57.219 58.000 -0.061 0.000 0.918 53 F CB 1.756 40.724 39.000 -0.053 0.000 1.199 53 F HN 0.462 nan 8.300 nan 0.000 0.444 54 D N 3.434 123.914 120.400 0.132 0.000 2.411 54 D HA 0.192 4.801 4.640 -0.051 0.000 0.225 54 D C -0.187 176.163 176.300 0.084 0.000 1.156 54 D CA -0.148 53.898 54.000 0.076 0.000 0.874 54 D CB 0.735 41.558 40.800 0.038 0.000 1.034 54 D HN 0.328 nan 8.370 nan 0.000 0.502 55 K N 3.578 124.022 120.400 0.072 0.000 2.726 55 K HA 0.190 4.480 4.320 -0.051 0.000 0.209 55 K C 0.392 177.012 176.600 0.033 0.000 1.082 55 K CA -0.492 55.822 56.287 0.045 0.000 1.081 55 K CB 0.589 33.109 32.500 0.032 0.000 0.830 55 K HN 0.297 nan 8.250 nan 0.000 0.470 56 R N 1.607 122.127 120.500 0.033 0.000 2.640 56 R HA 0.010 4.319 4.340 -0.051 0.000 0.270 56 R C 0.724 177.039 176.300 0.026 0.000 1.024 56 R CA 0.374 56.491 56.100 0.029 0.000 1.085 56 R CB 0.338 30.651 30.300 0.020 0.000 0.963 56 R HN 0.206 nan 8.270 nan 0.000 0.426 57 S N 2.773 118.492 115.700 0.032 0.000 2.614 57 S HA 0.156 4.595 4.470 -0.051 0.000 0.265 57 S C -1.796 172.835 174.600 0.051 0.000 1.303 57 S CA -1.369 56.853 58.200 0.037 0.000 1.000 57 S CB 1.369 64.592 63.200 0.038 0.000 0.935 57 S HN 0.334 nan 8.310 nan 0.000 0.551 58 P HA -0.229 nan 4.420 nan 0.000 0.216 58 P C 1.400 178.811 177.300 0.184 0.000 1.157 58 P CA 1.870 65.033 63.100 0.104 0.000 0.880 58 P CB -0.111 31.646 31.700 0.094 0.000 0.791 59 K N 0.106 120.603 120.400 0.161 0.000 2.281 59 K HA -0.146 4.143 4.320 -0.051 0.000 0.203 59 K C 1.160 177.896 176.600 0.226 0.000 1.046 59 K CA 1.517 57.932 56.287 0.213 0.000 0.938 59 K CB -0.487 32.078 32.500 0.109 0.000 0.737 59 K HN 0.142 nan 8.250 nan 0.000 0.458 60 K N 1.562 122.032 120.400 0.116 0.000 2.498 60 K HA 0.049 4.338 4.320 -0.051 0.000 0.207 60 K C -0.260 176.321 176.600 -0.032 0.000 1.033 60 K CA 0.195 56.515 56.287 0.054 0.000 1.138 60 K CB 1.077 33.605 32.500 0.046 0.000 0.860 60 K HN 0.287 nan 8.250 nan 0.000 0.490 61 T N -0.287 114.203 114.554 -0.107 0.000 3.466 61 T HA 0.259 4.578 4.350 -0.051 0.000 0.297 61 T C -2.623 171.771 174.700 -0.510 0.000 1.640 61 T CA -2.075 59.901 62.100 -0.208 0.000 1.631 61 T CB 0.705 69.508 68.868 -0.108 0.000 0.928 61 T HN -0.118 nan 8.240 nan 0.000 0.688 62 P HA 0.312 nan 4.420 nan 0.000 0.276 62 P C -2.031 175.027 177.300 -0.404 0.000 1.244 62 P CA -1.379 61.162 63.100 -0.932 0.000 0.801 62 P CB 1.228 32.586 31.700 -0.569 0.000 1.006 63 P HA 0.016 nan 4.420 nan 0.000 0.261 63 P C 0.570 177.809 177.300 -0.103 0.000 1.268 63 P CA 0.486 63.460 63.100 -0.210 0.000 0.833 63 P CB 0.152 31.839 31.700 -0.022 0.000 1.231 64 D N -0.636 119.662 120.400 -0.171 0.000 2.216 64 D HA -0.182 4.427 4.640 -0.051 0.000 0.208 64 D C 0.198 176.581 176.300 0.138 0.000 0.960 64 D CA 0.196 54.202 54.000 0.010 0.000 0.861 64 D CB -0.944 39.845 40.800 -0.019 0.000 0.985 64 D HN 0.101 nan 8.370 nan 0.000 0.493 65 Y N 0.192 120.495 120.300 0.004 0.000 3.589 65 Y HA -0.183 4.335 4.550 -0.053 0.000 0.218 65 Y C 0.971 176.874 175.900 0.005 0.000 1.234 65 Y CA 0.070 58.173 58.100 0.005 0.000 1.576 65 Y CB -2.266 36.197 38.460 0.005 0.000 1.487 65 Y HN 0.114 nan 8.280 nan 0.000 0.616 66 L N -0.459 120.810 121.223 0.078 0.000 2.693 66 L HA 0.477 4.786 4.340 -0.051 0.000 0.235 66 L C 1.387 178.278 176.870 0.035 0.000 1.127 66 L CA 0.407 55.282 54.840 0.057 0.000 0.914 66 L CB 0.370 42.452 42.059 0.039 0.000 1.193 66 L HN 0.564 nan 8.230 nan 0.000 0.502 67 G N 1.102 109.917 108.800 0.025 0.000 2.746 67 G HA2 -0.133 3.797 3.960 -0.051 0.000 0.685 67 G HA3 -0.133 3.797 3.960 -0.051 0.000 0.685 67 G C -0.900 174.004 174.900 0.007 0.000 1.350 67 G CA -0.902 44.208 45.100 0.018 0.000 0.837 67 G HN 0.069 nan 8.290 nan 0.000 0.564 68 R N -0.035 120.471 120.500 0.010 0.000 2.795 68 R HA 0.624 4.933 4.340 -0.051 0.000 0.275 68 R C -0.120 176.194 176.300 0.023 0.000 0.981 68 R CA -0.909 55.199 56.100 0.013 0.000 0.917 68 R CB 1.689 31.997 30.300 0.013 0.000 1.202 68 R HN 0.764 nan 8.270 nan 0.000 0.469 69 N N 1.260 119.977 118.700 0.029 0.000 2.639 69 N HA 0.103 4.812 4.740 -0.051 0.000 0.265 69 N C -1.528 174.022 175.510 0.067 0.000 1.689 69 N CA 0.038 53.109 53.050 0.035 0.000 0.813 69 N CB 0.692 39.187 38.487 0.013 0.000 1.353 69 N HN 0.439 nan 8.380 nan 0.000 0.510 70 D N 1.141 121.600 120.400 0.099 0.000 2.527 70 D HA 0.394 5.003 4.640 -0.051 0.000 0.233 70 D C -2.641 173.755 176.300 0.159 0.000 1.063 70 D CA -1.192 52.875 54.000 0.111 0.000 0.880 70 D CB 2.614 43.444 40.800 0.050 0.000 1.457 70 D HN 0.190 nan 8.370 nan 0.000 0.475 71 P HA 0.314 nan 4.420 nan 0.000 0.272 71 P C -1.223 175.991 177.300 -0.143 0.000 1.223 71 P CA -0.223 62.825 63.100 -0.087 0.000 0.784 71 P CB 1.072 32.727 31.700 -0.076 0.000 0.923 72 A N 1.730 124.384 122.820 -0.276 0.000 2.566 72 A HA 0.746 5.035 4.320 -0.051 0.000 0.292 72 A C -0.704 176.744 177.584 -0.227 0.000 1.112 72 A CA -0.466 51.465 52.037 -0.177 0.000 0.707 72 A CB 1.153 20.080 19.000 -0.122 0.000 1.302 72 A HN 0.432 nan 8.150 nan 0.000 0.409 73 T N 0.629 115.097 114.554 -0.144 0.000 2.856 73 T HA 0.589 4.909 4.350 -0.051 0.000 0.283 73 T C -0.625 173.927 174.700 -0.247 0.000 1.008 73 T CA -0.356 61.606 62.100 -0.229 0.000 0.997 73 T CB 1.407 70.166 68.868 -0.182 0.000 0.992 73 T HN 0.586 nan 8.240 nan 0.000 0.454 74 V N 3.255 122.914 119.914 -0.424 0.000 2.513 74 V HA 0.555 4.644 4.120 -0.051 0.000 0.299 74 V C -1.241 174.609 176.094 -0.406 0.000 1.035 74 V CA -0.856 61.247 62.300 -0.328 0.000 0.889 74 V CB 0.851 32.375 31.823 -0.499 0.000 0.988 74 V HN 0.797 nan 8.190 nan 0.000 0.440 75 Y N 1.760 122.112 120.300 0.087 0.000 2.499 75 Y HA 0.853 5.372 4.550 -0.051 0.000 0.347 75 Y C 0.760 176.837 175.900 0.295 0.000 0.987 75 Y CA 0.334 58.529 58.100 0.159 0.000 1.044 75 Y CB 2.169 40.690 38.460 0.101 0.000 1.245 75 Y HN 1.026 nan 8.280 nan 0.000 0.461 76 G N 1.010 110.072 108.800 0.436 0.000 2.451 76 G HA2 0.196 4.125 3.960 -0.051 0.000 0.208 76 G HA3 0.196 4.125 3.960 -0.051 0.000 0.208 76 G C -0.728 174.390 174.900 0.363 0.000 1.248 76 G CA -0.443 44.905 45.100 0.413 0.000 0.989 76 G HN 1.306 nan 8.290 nan 0.000 0.559 77 S N -0.765 115.114 115.700 0.299 0.000 2.685 77 S HA 0.834 5.274 4.470 -0.051 0.000 0.282 77 S C -3.396 171.210 174.600 0.011 0.000 1.159 77 S CA -1.026 57.126 58.200 -0.081 0.000 0.833 77 S CB 2.259 65.391 63.200 -0.113 0.000 1.151 77 S HN 0.645 nan 8.310 nan 0.000 0.485 78 P HA 0.255 nan 4.420 nan 0.000 0.262 78 P C 1.118 178.591 177.300 0.288 0.000 1.182 78 P CA 1.904 65.056 63.100 0.087 0.000 0.761 78 P CB 0.033 31.623 31.700 -0.183 0.000 0.795 79 G N 2.944 112.067 108.800 0.539 0.000 2.267 79 G HA2 -0.298 3.631 3.960 -0.051 0.000 0.257 79 G HA3 -0.298 3.631 3.960 -0.051 0.000 0.257 79 G C 0.103 175.009 174.900 0.011 0.000 0.998 79 G CA 0.113 45.381 45.100 0.279 0.000 0.620 79 G HN 0.574 nan 8.290 nan 0.000 0.529 80 K N 0.120 120.613 120.400 0.157 0.000 2.920 80 K HA 0.512 4.801 4.320 -0.051 0.000 0.175 80 K C -0.652 176.206 176.600 0.431 0.000 1.099 80 K CA -0.538 55.832 56.287 0.138 0.000 0.939 80 K CB 0.713 33.228 32.500 0.025 0.000 1.148 80 K HN 0.622 nan 8.250 nan 0.000 0.613 81 Y N -2.734 117.832 120.300 0.442 0.000 2.638 81 Y HA 0.781 5.300 4.550 -0.050 0.000 0.339 81 Y C -0.920 175.022 175.900 0.069 0.000 1.084 81 Y CA -1.532 56.791 58.100 0.370 0.000 1.068 81 Y CB 1.244 39.961 38.460 0.428 0.000 1.294 81 Y HN -0.164 nan 8.280 nan 0.000 0.480 82 V N 2.242 122.330 119.914 0.291 0.000 2.577 82 V HA 0.521 4.611 4.120 -0.051 0.000 0.303 82 V C -0.928 175.297 176.094 0.218 0.000 1.042 82 V CA -0.844 61.459 62.300 0.004 0.000 0.872 82 V CB 1.588 33.286 31.823 -0.208 0.000 0.998 82 V HN 0.731 nan 8.190 nan 0.000 0.423 83 V N 5.276 125.279 119.914 0.148 0.000 2.435 83 V HA 0.597 4.686 4.120 -0.051 0.000 0.290 83 V C -0.314 175.816 176.094 0.060 0.000 1.030 83 V CA -0.555 61.806 62.300 0.102 0.000 0.881 83 V CB 1.934 33.801 31.823 0.072 0.000 0.983 83 V HN 0.607 nan 8.190 nan 0.000 0.445 84 V N 4.016 123.981 119.914 0.086 0.000 2.531 84 V HA 0.342 4.431 4.120 -0.051 0.000 0.301 84 V C 0.065 176.174 176.094 0.025 0.000 1.034 84 V CA -0.915 61.419 62.300 0.056 0.000 0.865 84 V CB 1.807 33.690 31.823 0.099 0.000 0.995 84 V HN 0.958 nan 8.190 nan 0.000 0.424 85 N N 3.247 121.948 118.700 0.002 0.000 2.452 85 N HA 0.012 4.721 4.740 -0.051 0.000 0.266 85 N C 0.636 176.143 175.510 -0.004 0.000 1.209 85 N CA -0.261 52.785 53.050 -0.007 0.000 0.929 85 N CB 0.755 39.238 38.487 -0.007 0.000 1.063 85 N HN 0.624 nan 8.380 nan 0.000 0.472 86 D N 2.273 122.665 120.400 -0.013 0.000 2.178 86 D HA -0.160 4.449 4.640 -0.051 0.000 0.201 86 D C 1.657 177.955 176.300 -0.003 0.000 0.980 86 D CA 1.017 55.012 54.000 -0.009 0.000 0.842 86 D CB 0.056 40.840 40.800 -0.027 0.000 0.948 86 D HN 0.618 nan 8.370 nan 0.000 0.472 87 R N 0.261 120.760 120.500 -0.002 0.000 2.066 87 R HA -0.066 4.243 4.340 -0.051 0.000 0.224 87 R C 2.013 178.311 176.300 -0.004 0.000 1.122 87 R CA 1.753 57.853 56.100 -0.000 0.000 0.974 87 R CB -0.082 30.221 30.300 0.004 0.000 0.871 87 R HN 0.238 nan 8.270 nan 0.000 0.435 88 T N -3.845 110.704 114.554 -0.008 0.000 3.057 88 T HA 0.211 4.531 4.350 -0.051 0.000 0.254 88 T C 1.374 176.064 174.700 -0.018 0.000 1.094 88 T CA 0.566 62.658 62.100 -0.014 0.000 1.088 88 T CB 0.572 69.428 68.868 -0.020 0.000 0.934 88 T HN 0.452 nan 8.240 nan 0.000 0.497 89 G N 1.474 110.265 108.800 -0.015 0.000 2.184 89 G HA2 -0.253 3.676 3.960 -0.051 0.000 0.264 89 G HA3 -0.253 3.676 3.960 -0.051 0.000 0.264 89 G C -0.210 174.671 174.900 -0.032 0.000 0.975 89 G CA 0.234 45.322 45.100 -0.020 0.000 0.642 89 G HN 0.692 nan 8.290 nan 0.000 0.536 90 E N -0.235 119.946 120.200 -0.031 0.000 2.383 90 E HA 0.421 4.740 4.350 -0.051 0.000 0.264 90 E C 0.358 176.932 176.600 -0.043 0.000 1.050 90 E CA -0.561 55.814 56.400 -0.042 0.000 0.896 90 E CB 1.693 31.368 29.700 -0.043 0.000 0.982 90 E HN 0.074 nan 8.360 nan 0.000 0.424 91 V N 3.827 123.705 119.914 -0.061 0.000 2.415 91 V HA -0.053 4.036 4.120 -0.051 0.000 0.267 91 V C 0.983 177.045 176.094 -0.053 0.000 1.042 91 V CA 0.436 62.692 62.300 -0.073 0.000 1.000 91 V CB 0.790 32.542 31.823 -0.119 0.000 1.015 91 V HN 0.831 nan 8.190 nan 0.000 0.478 92 T N 3.827 118.366 114.554 -0.026 0.000 2.812 92 T HA -0.048 4.271 4.350 -0.051 0.000 0.264 92 T C 0.616 175.324 174.700 0.013 0.000 1.042 92 T CA 1.091 63.190 62.100 -0.000 0.000 1.140 92 T CB 0.034 68.913 68.868 0.019 0.000 0.870 92 T HN 0.722 nan 8.240 nan 0.000 0.445 93 Q N -0.004 119.802 119.800 0.010 0.000 2.527 93 Q HA 0.499 4.808 4.340 -0.051 0.000 0.280 93 Q C -2.168 173.766 176.000 -0.110 0.000 0.977 93 Q CA -0.890 54.922 55.803 0.015 0.000 0.837 93 Q CB 1.531 30.366 28.738 0.162 0.000 1.454 93 Q HN 0.456 nan 8.270 nan 0.000 0.387 94 I N 0.272 120.691 120.570 -0.253 0.000 2.466 94 I HA 0.590 4.729 4.170 -0.051 0.000 0.289 94 I C -0.070 175.721 176.117 -0.544 0.000 1.026 94 I CA -0.853 60.095 61.300 -0.587 0.000 1.078 94 I CB 2.020 39.472 38.000 -0.914 0.000 1.249 94 I HN 0.653 nan 8.210 nan 0.000 0.429 95 S N 2.668 117.883 115.700 -0.808 0.000 2.584 95 S HA 0.118 4.557 4.470 -0.051 0.000 0.270 95 S C -0.044 173.960 174.600 -0.993 0.000 1.346 95 S CA -0.473 56.895 58.200 -1.386 0.000 1.018 95 S CB 1.128 63.311 63.200 -1.696 0.000 0.899 95 S HN 0.761 nan 8.310 nan 0.000 0.542 96 D N 0.528 119.962 120.400 -1.611 0.000 2.422 96 D HA 0.200 4.810 4.640 -0.051 0.000 0.227 96 D C 0.639 176.707 176.300 -0.387 0.000 1.190 96 D CA -0.259 53.380 54.000 -0.602 0.000 0.905 96 D CB 0.418 41.074 40.800 -0.241 0.000 1.034 96 D HN 0.581 nan 8.370 nan 0.000 0.507 97 K N 1.014 121.249 120.400 -0.276 0.000 2.362 97 K HA -0.081 4.209 4.320 -0.051 0.000 0.200 97 K C 1.624 178.131 176.600 -0.155 0.000 1.046 97 K CA 1.075 57.208 56.287 -0.257 0.000 0.952 97 K CB 0.114 32.361 32.500 -0.421 0.000 0.753 97 K HN 0.436 nan 8.250 nan 0.000 0.466 98 T N -1.567 112.923 114.554 -0.108 0.000 3.129 98 T HA -0.035 4.285 4.350 -0.051 0.000 0.251 98 T C 0.265 174.971 174.700 0.010 0.000 1.117 98 T CA -0.019 62.051 62.100 -0.049 0.000 1.034 98 T CB 0.046 68.893 68.868 -0.035 0.000 0.968 98 T HN -0.112 nan 8.240 nan 0.000 0.526 99 D N 2.496 122.925 120.400 0.049 0.000 2.460 99 D HA 0.294 4.904 4.640 -0.051 0.000 0.232 99 D C -1.414 174.978 176.300 0.152 0.000 1.079 99 D CA -2.608 51.474 54.000 0.136 0.000 0.864 99 D CB 2.037 43.001 40.800 0.273 0.000 1.048 99 D HN 0.028 nan 8.370 nan 0.000 0.523 100 P HA 0.023 nan 4.420 nan 0.000 0.226 100 P C 0.968 178.345 177.300 0.128 0.000 1.153 100 P CA 0.369 63.525 63.100 0.095 0.000 0.777 100 P CB 0.383 32.116 31.700 0.055 0.000 0.794 101 G N -1.363 107.524 108.800 0.144 0.000 3.284 101 G HA2 -0.055 3.874 3.960 -0.051 0.000 0.236 101 G HA3 -0.055 3.874 3.960 -0.051 0.000 0.236 101 G C 0.007 175.012 174.900 0.174 0.000 1.158 101 G CA -0.462 44.715 45.100 0.128 0.000 0.774 101 G HN 0.236 nan 8.290 nan 0.000 0.545 102 W N 1.883 123.221 121.300 0.063 0.000 2.347 102 W HA 0.266 4.897 4.660 -0.050 0.000 0.333 102 W C -1.032 175.561 176.519 0.124 0.000 1.383 102 W CA 0.087 57.486 57.345 0.089 0.000 1.283 102 W CB 0.808 30.321 29.460 0.089 0.000 1.253 102 W HN -0.209 nan 8.180 nan 0.000 0.563 103 V N 7.552 127.263 119.914 -0.339 0.000 2.370 103 V HA 0.001 4.091 4.120 -0.051 0.000 0.279 103 V C 0.229 176.224 176.094 -0.166 0.000 1.029 103 V CA -0.690 61.517 62.300 -0.154 0.000 0.870 103 V CB 0.945 32.670 31.823 -0.162 0.000 0.984 103 V HN 0.373 nan 8.190 nan 0.000 0.451 104 D N 3.053 123.599 120.400 0.243 0.000 2.506 104 D HA -0.028 4.582 4.640 -0.051 0.000 0.234 104 D C 0.366 176.773 176.300 0.179 0.000 1.143 104 D CA 0.350 54.609 54.000 0.433 0.000 0.871 104 D CB 0.486 41.554 40.800 0.447 0.000 1.190 104 D HN 0.650 nan 8.370 nan 0.000 0.459 105 D N 0.140 120.674 120.400 0.223 0.000 2.449 105 D HA -0.097 4.512 4.640 -0.051 0.000 0.236 105 D C 0.995 177.301 176.300 0.010 0.000 1.149 105 D CA 0.067 54.122 54.000 0.091 0.000 0.878 105 D CB 0.753 41.632 40.800 0.131 0.000 1.198 105 D HN 0.310 nan 8.370 nan 0.000 0.446 106 S N 3.613 119.316 115.700 0.004 0.000 2.469 106 S HA -0.156 4.283 4.470 -0.051 0.000 0.238 106 S C 1.614 176.209 174.600 -0.008 0.000 0.998 106 S CA 0.652 58.851 58.200 -0.002 0.000 0.957 106 S CB 0.005 63.205 63.200 -0.000 0.000 0.764 106 S HN 0.529 nan 8.310 nan 0.000 0.514 107 R N 0.218 120.715 120.500 -0.006 0.000 2.276 107 R HA 0.391 4.701 4.340 -0.051 0.000 0.196 107 R C 0.101 176.351 176.300 -0.083 0.000 0.961 107 R CA 0.063 56.180 56.100 0.030 0.000 1.024 107 R CB -0.151 30.214 30.300 0.108 0.000 0.940 107 R HN 0.442 nan 8.270 nan 0.000 0.480 108 I N 1.927 122.365 120.570 -0.220 0.000 2.556 108 I HA -0.053 4.087 4.170 -0.051 0.000 0.284 108 I C -0.079 175.761 176.117 -0.462 0.000 1.114 108 I CA 0.578 61.592 61.300 -0.478 0.000 1.418 108 I CB 0.843 38.381 38.000 -0.771 0.000 1.394 108 I HN 0.033 nan 8.210 nan 0.000 0.552 109 Q N 5.966 125.477 119.800 -0.482 0.000 2.401 109 Q HA 0.267 4.576 4.340 -0.051 0.000 0.260 109 Q C -1.467 174.341 176.000 -0.320 0.000 1.034 109 Q CA -0.516 55.110 55.803 -0.295 0.000 0.737 109 Q CB 1.137 29.773 28.738 -0.171 0.000 1.227 109 Q HN 0.458 nan 8.270 nan 0.000 0.488 110 W N 1.486 122.743 121.300 -0.072 0.000 2.190 110 W HA 0.362 4.995 4.660 -0.045 0.000 0.330 110 W C 1.174 177.659 176.519 -0.056 0.000 1.299 110 W CA -0.365 56.939 57.345 -0.068 0.000 1.215 110 W CB 0.625 30.059 29.460 -0.043 0.000 1.147 110 W HN 0.647 nan 8.180 nan 0.000 0.563 111 G N 0.000 108.931 108.800 0.218 0.000 5.446 111 G HA2 0.000 3.929 3.960 -0.051 0.000 0.244 111 G HA3 0.000 3.929 3.960 -0.051 0.000 0.244 111 G CA 0.000 45.161 45.100 0.102 0.000 0.502 111 G HN 0.000 nan 8.290 nan 0.000 0.925