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 2deg_1_F DATA FIRST_RESID 2 DATA SEQUENCE GKVYKKVELV GTSEEGLEAA IQAALARARK TLRHLDWFEV KEIRGTIGEA DATA SEQUENCE GVKEYQVVLE VGFRLEE 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 3.960 3.960 0.000 0.000 0.244 2 G C 0.000 174.887 174.900 -0.022 0.000 0.946 2 G CA 0.000 45.097 45.100 -0.005 0.000 0.502 3 K N -0.404 119.977 120.400 -0.032 0.000 2.180 3 K HA 0.610 4.930 4.320 0.000 0.000 0.251 3 K C -0.774 175.741 176.600 -0.141 0.000 1.014 3 K CA -0.265 55.948 56.287 -0.124 0.000 0.913 3 K CB 1.603 33.986 32.500 -0.195 0.000 1.008 3 K HN 0.337 nan 8.250 nan 0.000 0.490 4 V N 1.538 121.288 119.914 -0.273 0.000 2.735 4 V HA 0.359 4.479 4.120 0.000 0.000 0.310 4 V C -1.306 174.570 176.094 -0.364 0.000 1.061 4 V CA -0.882 61.314 62.300 -0.174 0.000 0.913 4 V CB 1.137 32.911 31.823 -0.081 0.000 1.005 4 V HN 0.710 nan 8.190 nan 0.000 0.428 5 Y N 2.041 122.336 120.300 -0.008 0.000 2.562 5 Y HA 0.673 5.223 4.550 0.000 0.000 0.343 5 Y C 0.090 175.880 175.900 -0.184 0.000 1.025 5 Y CA -0.796 57.283 58.100 -0.036 0.000 1.082 5 Y CB 2.065 40.633 38.460 0.181 0.000 1.264 5 Y HN 0.523 nan 8.280 nan 0.000 0.478 6 K N 1.662 121.831 120.400 -0.385 0.000 2.267 6 K HA 0.575 4.895 4.320 0.000 0.000 0.246 6 K C -1.611 174.583 176.600 -0.676 0.000 0.954 6 K CA -0.865 55.094 56.287 -0.547 0.000 0.824 6 K CB 1.299 33.392 32.500 -0.678 0.000 1.167 6 K HN 0.637 nan 8.250 nan 0.000 0.431 7 K N 2.302 122.523 120.400 -0.298 0.000 2.292 7 K HA 0.353 4.673 4.320 0.000 0.000 0.257 7 K C -0.937 175.658 176.600 -0.009 0.000 0.940 7 K CA -1.000 55.174 56.287 -0.189 0.000 0.811 7 K CB 2.008 34.446 32.500 -0.103 0.000 1.120 7 K HN 0.450 nan 8.250 nan 0.000 0.428 8 V N -1.007 118.976 119.914 0.114 0.000 2.715 8 V HA 0.491 4.611 4.120 0.000 0.000 0.310 8 V C -0.540 175.587 176.094 0.056 0.000 1.054 8 V CA -0.849 61.526 62.300 0.125 0.000 0.928 8 V CB 1.785 33.725 31.823 0.195 0.000 1.007 8 V HN 0.838 nan 8.190 nan 0.000 0.437 9 E N 2.827 123.051 120.200 0.040 0.000 2.133 9 E HA 0.654 5.004 4.350 0.000 0.000 0.274 9 E C -1.394 175.217 176.600 0.018 0.000 0.930 9 E CA -0.598 55.817 56.400 0.026 0.000 0.770 9 E CB 1.466 31.182 29.700 0.026 0.000 1.104 9 E HN 0.782 nan 8.360 nan 0.000 0.403 10 L N 2.995 124.223 121.223 0.009 0.000 2.301 10 L HA 0.607 4.947 4.340 0.000 0.000 0.264 10 L C -0.828 176.041 176.870 -0.001 0.000 1.016 10 L CA -1.323 53.515 54.840 -0.003 0.000 0.821 10 L CB 2.145 44.191 42.059 -0.020 0.000 1.346 10 L HN 0.296 nan 8.230 nan 0.000 0.429 11 V N 0.594 120.504 119.914 -0.005 0.000 2.376 11 V HA 0.540 4.660 4.120 0.000 0.000 0.287 11 V C 0.361 176.449 176.094 -0.011 0.000 1.015 11 V CA -0.558 61.741 62.300 -0.002 0.000 0.834 11 V CB 1.250 33.076 31.823 0.005 0.000 1.001 11 V HN 0.852 nan 8.190 nan 0.000 0.428 12 G N 2.796 111.586 108.800 -0.017 0.000 2.400 12 G HA2 0.664 4.624 3.960 0.000 0.000 0.301 12 G HA3 0.664 4.624 3.960 0.000 0.000 0.301 12 G C -0.081 174.819 174.900 -0.001 0.000 1.154 12 G CA -0.167 44.918 45.100 -0.024 0.000 0.852 12 G HN 0.771 nan 8.290 nan 0.000 0.511 13 T N -1.965 112.591 114.554 0.004 0.000 2.893 13 T HA 0.759 5.109 4.350 0.000 0.000 0.291 13 T C -0.482 174.239 174.700 0.035 0.000 1.028 13 T CA -0.834 61.284 62.100 0.029 0.000 0.995 13 T CB 2.081 70.962 68.868 0.022 0.000 1.051 13 T HN 0.973 nan 8.240 nan 0.000 0.470 14 S N 0.174 115.920 115.700 0.078 0.000 2.543 14 S HA 0.312 4.782 4.470 0.000 0.000 0.274 14 S C 0.085 174.783 174.600 0.162 0.000 1.149 14 S CA -0.670 57.578 58.200 0.080 0.000 0.866 14 S CB 1.737 64.961 63.200 0.041 0.000 1.111 14 S HN 0.813 nan 8.310 nan 0.000 0.457 15 E N 1.103 121.375 120.200 0.120 0.000 2.482 15 E HA 0.025 4.375 4.350 0.000 0.000 0.196 15 E C 0.197 176.928 176.600 0.218 0.000 1.047 15 E CA 0.435 56.927 56.400 0.152 0.000 0.869 15 E CB 0.204 29.948 29.700 0.073 0.000 0.836 15 E HN 0.456 nan 8.360 nan 0.000 0.520 16 E N 0.176 120.456 120.200 0.133 0.000 2.548 16 E HA 0.236 4.586 4.350 0.000 0.000 0.206 16 E C 0.595 177.128 176.600 -0.112 0.000 1.005 16 E CA 0.036 56.457 56.400 0.035 0.000 0.951 16 E CB 1.288 30.990 29.700 0.003 0.000 1.035 16 E HN 0.207 nan 8.360 nan 0.000 0.470 17 G N 0.272 108.888 108.800 -0.307 0.000 2.371 17 G HA2 -0.163 3.797 3.960 0.000 0.000 0.663 17 G HA3 -0.163 3.797 3.960 0.000 0.000 0.663 17 G C 0.334 174.887 174.900 -0.578 0.000 1.311 17 G CA -0.508 44.110 45.100 -0.803 0.000 0.985 17 G HN 0.069 nan 8.290 nan 0.000 0.566 18 L N -0.177 120.738 121.223 -0.512 0.000 2.005 18 L HA 0.013 4.353 4.340 0.000 0.000 0.207 18 L C 2.856 179.641 176.870 -0.143 0.000 1.072 18 L CA 2.112 56.811 54.840 -0.236 0.000 0.744 18 L CB -0.491 41.480 42.059 -0.146 0.000 0.895 18 L HN 0.722 nan 8.230 nan 0.000 0.433 19 E N 0.450 120.571 120.200 -0.133 0.000 2.118 19 E HA -0.197 4.153 4.350 0.000 0.000 0.195 19 E C 2.239 178.776 176.600 -0.106 0.000 0.992 19 E CA 1.361 57.703 56.400 -0.098 0.000 0.804 19 E CB -0.298 29.359 29.700 -0.071 0.000 0.741 19 E HN 0.458 nan 8.360 nan 0.000 0.458 20 A N 0.942 123.697 122.820 -0.109 0.000 1.902 20 A HA -0.086 4.234 4.320 0.000 0.000 0.217 20 A C 2.366 179.906 177.584 -0.073 0.000 1.181 20 A CA 1.783 53.771 52.037 -0.083 0.000 0.623 20 A CB -0.826 18.131 19.000 -0.070 0.000 0.818 20 A HN 0.298 nan 8.150 nan 0.000 0.443 21 A N -0.081 122.698 122.820 -0.069 0.000 1.902 21 A HA -0.060 4.260 4.320 0.000 0.000 0.217 21 A C 2.114 179.650 177.584 -0.080 0.000 1.181 21 A CA 1.458 53.471 52.037 -0.042 0.000 0.623 21 A CB -0.606 18.398 19.000 0.008 0.000 0.818 21 A HN 0.495 nan 8.150 nan 0.000 0.443 22 I N -0.443 120.055 120.570 -0.121 0.000 2.163 22 I HA -0.302 3.868 4.170 0.000 0.000 0.243 22 I C 2.707 178.686 176.117 -0.230 0.000 1.085 22 I CA 1.356 62.526 61.300 -0.216 0.000 1.347 22 I CB -0.371 37.446 38.000 -0.305 0.000 1.044 22 I HN 0.351 nan 8.210 nan 0.000 0.408 23 Q N 0.510 120.204 119.800 -0.177 0.000 2.170 23 Q HA -0.172 4.168 4.340 0.000 0.000 0.203 23 Q C 2.442 178.375 176.000 -0.111 0.000 0.976 23 Q CA 1.724 57.440 55.803 -0.145 0.000 0.858 23 Q CB -0.403 28.273 28.738 -0.102 0.000 0.907 23 Q HN 0.596 nan 8.270 nan 0.000 0.433 24 A N 1.185 123.951 122.820 -0.090 0.000 1.877 24 A HA -0.108 4.212 4.320 0.000 0.000 0.216 24 A C 2.358 179.897 177.584 -0.074 0.000 1.186 24 A CA 1.919 53.916 52.037 -0.067 0.000 0.620 24 A CB -0.672 18.301 19.000 -0.045 0.000 0.822 24 A HN 0.374 nan 8.150 nan 0.000 0.443 25 A N -0.408 122.358 122.820 -0.090 0.000 1.902 25 A HA -0.025 4.295 4.320 0.000 0.000 0.217 25 A C 2.176 179.698 177.584 -0.104 0.000 1.181 25 A CA 1.496 53.479 52.037 -0.090 0.000 0.623 25 A CB -0.553 18.388 19.000 -0.099 0.000 0.818 25 A HN 0.471 nan 8.150 nan 0.000 0.443 26 L N -1.019 120.122 121.223 -0.136 0.000 2.109 26 L HA -0.133 4.207 4.340 0.000 0.000 0.207 26 L C 3.094 179.908 176.870 -0.093 0.000 1.086 26 L CA 0.864 55.627 54.840 -0.127 0.000 0.760 26 L CB -0.557 41.402 42.059 -0.166 0.000 0.910 26 L HN 0.451 nan 8.230 nan 0.000 0.437 27 A N 0.346 123.115 122.820 -0.084 0.000 1.902 27 A HA -0.264 4.056 4.320 0.000 0.000 0.217 27 A C 2.343 179.887 177.584 -0.067 0.000 1.181 27 A CA 1.916 53.913 52.037 -0.066 0.000 0.623 27 A CB -0.458 18.508 19.000 -0.057 0.000 0.818 27 A HN 0.279 nan 8.150 nan 0.000 0.443 28 R N 0.171 120.630 120.500 -0.068 0.000 2.075 28 R HA 0.025 4.365 4.340 0.000 0.000 0.232 28 R C 2.150 178.400 176.300 -0.084 0.000 1.126 28 R CA 1.860 57.920 56.100 -0.067 0.000 0.963 28 R CB -0.976 29.289 30.300 -0.058 0.000 0.858 28 R HN 0.380 nan 8.270 nan 0.000 0.435 29 A N 0.702 123.465 122.820 -0.096 0.000 1.908 29 A HA -0.213 4.107 4.320 0.000 0.000 0.218 29 A C 2.244 179.742 177.584 -0.144 0.000 1.181 29 A CA 1.781 53.742 52.037 -0.127 0.000 0.627 29 A CB -0.664 18.264 19.000 -0.120 0.000 0.818 29 A HN 0.437 nan 8.150 nan 0.000 0.445 30 R N -0.100 120.334 120.500 -0.110 0.000 2.200 30 R HA -0.126 4.214 4.340 0.000 0.000 0.234 30 R C 1.812 178.049 176.300 -0.104 0.000 1.127 30 R CA 1.688 57.727 56.100 -0.101 0.000 0.989 30 R CB -0.188 30.070 30.300 -0.069 0.000 0.869 30 R HN 0.541 nan 8.270 nan 0.000 0.459 31 K N -1.072 119.270 120.400 -0.096 0.000 2.228 31 K HA -0.032 4.288 4.320 0.000 0.000 0.202 31 K C 1.208 177.750 176.600 -0.096 0.000 1.051 31 K CA 1.624 57.861 56.287 -0.084 0.000 0.960 31 K CB 0.441 32.901 32.500 -0.068 0.000 0.743 31 K HN 0.369 nan 8.250 nan 0.000 0.458 32 T N -3.024 111.455 114.554 -0.126 0.000 3.080 32 T HA 0.289 4.639 4.350 0.000 0.000 0.280 32 T C 0.272 174.853 174.700 -0.197 0.000 0.926 32 T CA -0.457 61.563 62.100 -0.133 0.000 0.883 32 T CB 0.197 69.000 68.868 -0.109 0.000 1.194 32 T HN -0.139 nan 8.240 nan 0.000 0.541 33 L N 1.715 122.777 121.223 -0.267 0.000 2.334 33 L HA 0.690 5.030 4.340 0.000 0.000 0.276 33 L C -0.180 176.488 176.870 -0.336 0.000 1.014 33 L CA -1.219 53.361 54.840 -0.432 0.000 0.815 33 L CB 2.107 43.733 42.059 -0.723 0.000 1.268 33 L HN -0.022 nan 8.230 nan 0.000 0.428 34 R N 1.307 121.614 120.500 -0.322 0.000 2.732 34 R HA 0.498 4.838 4.340 0.000 0.000 0.278 34 R C -0.625 175.568 176.300 -0.179 0.000 0.976 34 R CA -0.946 54.956 56.100 -0.331 0.000 0.963 34 R CB 1.026 31.051 30.300 -0.457 0.000 1.150 34 R HN 0.627 nan 8.270 nan 0.000 0.478 35 H N 0.078 119.196 119.070 0.080 0.000 2.826 35 H HA -0.150 4.406 4.556 -0.000 0.000 0.306 35 H C -0.546 174.927 175.328 0.241 0.000 1.235 35 H CA 0.216 56.359 56.048 0.159 0.000 1.150 35 H CB -1.750 28.119 29.762 0.178 0.000 1.409 35 H HN 0.461 nan 8.280 nan 0.000 0.420 36 L N 1.167 122.519 121.223 0.215 0.000 2.534 36 L HA -0.020 4.320 4.340 0.000 0.000 0.271 36 L C 1.214 178.245 176.870 0.269 0.000 1.178 36 L CA 0.622 55.594 54.840 0.219 0.000 0.907 36 L CB 0.431 42.545 42.059 0.092 0.000 1.164 36 L HN 0.158 nan 8.230 nan 0.000 0.482 37 D N 1.863 122.467 120.400 0.340 0.000 2.766 37 D HA 0.104 4.744 4.640 0.000 0.000 0.284 37 D C -0.141 176.432 176.300 0.455 0.000 1.050 37 D CA 0.554 54.801 54.000 0.412 0.000 0.945 37 D CB 0.546 41.687 40.800 0.569 0.000 1.272 37 D HN 0.580 nan 8.370 nan 0.000 0.482 38 W N 0.786 122.166 121.300 0.133 0.000 3.025 38 W HA 0.582 5.242 4.660 -0.000 0.000 0.343 38 W C -1.766 174.857 176.519 0.173 0.000 1.246 38 W CA -1.354 56.036 57.345 0.075 0.000 1.178 38 W CB 0.420 29.840 29.460 -0.067 0.000 1.463 38 W HN -0.171 nan 8.180 nan 0.000 0.578 39 F N -0.308 119.673 119.950 0.052 0.000 2.629 39 F HA 0.828 5.355 4.527 -0.000 0.000 0.316 39 F C -1.093 174.757 175.800 0.082 0.000 1.081 39 F CA -1.569 56.372 58.000 -0.098 0.000 0.954 39 F CB 2.141 41.117 39.000 -0.040 0.000 1.337 39 F HN 0.470 nan 8.300 nan 0.000 0.474 40 E N 1.633 121.932 120.200 0.165 0.000 2.260 40 E HA 0.443 4.793 4.350 0.000 0.000 0.266 40 E C -1.548 175.171 176.600 0.198 0.000 0.887 40 E CA -1.063 55.411 56.400 0.124 0.000 0.777 40 E CB 2.970 32.756 29.700 0.143 0.000 1.205 40 E HN 0.525 nan 8.360 nan 0.000 0.414 41 V N 4.087 124.125 119.914 0.207 0.000 2.555 41 V HA 0.051 4.171 4.120 0.000 0.000 0.286 41 V C 0.967 177.125 176.094 0.107 0.000 1.044 41 V CA 0.098 62.505 62.300 0.178 0.000 1.026 41 V CB 1.033 32.964 31.823 0.180 0.000 0.981 41 V HN 0.653 nan 8.190 nan 0.000 0.480 42 K N 2.637 123.089 120.400 0.086 0.000 2.329 42 K HA 0.348 4.668 4.320 0.000 0.000 0.198 42 K C 0.243 176.875 176.600 0.053 0.000 1.085 42 K CA 0.468 56.793 56.287 0.063 0.000 0.961 42 K CB 0.843 33.376 32.500 0.055 0.000 0.971 42 K HN 0.743 nan 8.250 nan 0.000 0.502 43 E N 0.139 120.372 120.200 0.054 0.000 2.372 43 E HA 0.449 4.799 4.350 0.000 0.000 0.279 43 E C -1.121 175.511 176.600 0.054 0.000 0.946 43 E CA -0.453 55.975 56.400 0.047 0.000 0.769 43 E CB 2.749 32.472 29.700 0.038 0.000 1.230 43 E HN -0.088 nan 8.360 nan 0.000 0.442 44 I N 2.598 123.201 120.570 0.055 0.000 2.447 44 I HA 0.501 4.671 4.170 0.000 0.000 0.287 44 I C -0.255 175.898 176.117 0.060 0.000 1.023 44 I CA -0.506 60.834 61.300 0.068 0.000 1.083 44 I CB 1.252 39.300 38.000 0.079 0.000 1.245 44 I HN 0.492 nan 8.210 nan 0.000 0.434 45 R N 4.273 124.808 120.500 0.059 0.000 2.870 45 R HA 0.981 5.321 4.340 0.000 0.000 0.262 45 R C -0.767 175.544 176.300 0.018 0.000 1.112 45 R CA -1.171 54.948 56.100 0.032 0.000 0.976 45 R CB 1.958 32.270 30.300 0.020 0.000 1.261 45 R HN 0.652 nan 8.270 nan 0.000 0.453 46 G N -0.361 108.425 108.800 -0.025 0.000 2.349 46 G HA2 0.424 4.384 3.960 0.000 0.000 0.294 46 G HA3 0.424 4.384 3.960 0.000 0.000 0.294 46 G C -1.335 173.516 174.900 -0.083 0.000 1.380 46 G CA -0.289 44.766 45.100 -0.075 0.000 0.811 46 G HN 0.820 nan 8.290 nan 0.000 0.519 47 T N -1.831 112.660 114.554 -0.106 0.000 2.950 47 T HA 0.807 5.157 4.350 0.000 0.000 0.288 47 T C -0.274 174.361 174.700 -0.108 0.000 1.035 47 T CA -0.727 61.323 62.100 -0.084 0.000 1.028 47 T CB 1.840 70.672 68.868 -0.061 0.000 1.109 47 T HN 0.570 nan 8.240 nan 0.000 0.514 48 I N 0.656 121.179 120.570 -0.077 0.000 2.509 48 I HA 0.666 4.836 4.170 0.000 0.000 0.293 48 I C 0.611 176.695 176.117 -0.055 0.000 1.020 48 I CA -0.826 60.430 61.300 -0.074 0.000 1.088 48 I CB 2.096 40.062 38.000 -0.057 0.000 1.267 48 I HN 0.990 nan 8.210 nan 0.000 0.430 49 G N 2.925 111.694 108.800 -0.053 0.000 3.222 49 G HA2 0.316 4.276 3.960 0.000 0.000 0.263 49 G HA3 0.316 4.276 3.960 0.000 0.000 0.263 49 G C 0.122 175.005 174.900 -0.029 0.000 1.312 49 G CA -0.129 44.949 45.100 -0.037 0.000 0.934 49 G HN 0.534 nan 8.290 nan 0.000 0.577 50 E N -0.623 119.564 120.200 -0.021 0.000 2.153 50 E HA 0.014 4.364 4.350 0.000 0.000 0.194 50 E C 2.264 178.855 176.600 -0.014 0.000 0.988 50 E CA 1.533 57.923 56.400 -0.016 0.000 0.811 50 E CB -0.047 29.646 29.700 -0.011 0.000 0.746 50 E HN 0.441 nan 8.360 nan 0.000 0.466 51 A N -0.954 121.856 122.820 -0.016 0.000 2.379 51 A HA 0.563 4.883 4.320 0.000 0.000 0.236 51 A C 1.060 178.634 177.584 -0.017 0.000 1.272 51 A CA 0.710 52.740 52.037 -0.011 0.000 0.886 51 A CB -0.318 18.679 19.000 -0.005 0.000 0.962 51 A HN 0.320 nan 8.150 nan 0.000 0.504 52 G N -1.100 107.682 108.800 -0.029 0.000 2.601 52 G HA2 -0.119 3.841 3.960 0.000 0.000 0.224 52 G HA3 -0.119 3.841 3.960 0.000 0.000 0.224 52 G C -0.095 174.757 174.900 -0.080 0.000 1.171 52 G CA -0.372 44.703 45.100 -0.041 0.000 1.009 52 G HN 0.786 nan 8.290 nan 0.000 0.589 53 V N 2.502 122.341 119.914 -0.125 0.000 2.617 53 V HA 0.287 4.407 4.120 0.000 0.000 0.304 53 V C 1.662 177.637 176.094 -0.198 0.000 1.040 53 V CA 1.875 64.018 62.300 -0.263 0.000 1.149 53 V CB 1.130 32.608 31.823 -0.575 0.000 0.914 53 V HN 0.965 nan 8.190 nan 0.000 0.487 54 K N 4.056 124.347 120.400 -0.181 0.000 2.118 54 K HA 0.187 4.507 4.320 0.000 0.000 0.214 54 K C 0.464 176.992 176.600 -0.121 0.000 1.023 54 K CA 0.332 56.553 56.287 -0.110 0.000 0.948 54 K CB 0.299 32.754 32.500 -0.075 0.000 0.851 54 K HN 0.781 nan 8.250 nan 0.000 0.455 55 E N 0.162 120.282 120.200 -0.132 0.000 2.183 55 E HA 0.182 4.532 4.350 0.000 0.000 0.271 55 E C -1.408 175.097 176.600 -0.158 0.000 0.919 55 E CA -0.755 55.594 56.400 -0.085 0.000 0.781 55 E CB 1.520 31.206 29.700 -0.024 0.000 1.140 55 E HN 0.175 nan 8.360 nan 0.000 0.402 56 Y N 1.381 121.676 120.300 -0.007 0.000 2.319 56 Y HA 0.154 4.704 4.550 0.000 0.000 0.328 56 Y C 0.368 176.263 175.900 -0.009 0.000 1.133 56 Y CA -0.128 57.969 58.100 -0.006 0.000 1.265 56 Y CB 0.921 39.377 38.460 -0.006 0.000 1.218 56 Y HN 0.277 nan 8.280 nan 0.000 0.508 57 Q N 2.403 122.280 119.800 0.128 0.000 2.309 57 Q HA 0.572 4.912 4.340 0.000 0.000 0.270 57 Q C -1.530 174.512 176.000 0.069 0.000 1.023 57 Q CA -0.765 55.080 55.803 0.070 0.000 0.758 57 Q CB 2.514 31.272 28.738 0.033 0.000 1.247 57 Q HN 0.421 nan 8.270 nan 0.000 0.455 58 V N 3.174 123.118 119.914 0.049 0.000 2.378 58 V HA 0.337 4.457 4.120 0.000 0.000 0.288 58 V C -0.292 175.818 176.094 0.028 0.000 1.016 58 V CA -0.794 61.531 62.300 0.042 0.000 0.840 58 V CB 1.785 33.624 31.823 0.026 0.000 0.994 58 V HN 0.528 nan 8.190 nan 0.000 0.431 59 V N 7.297 127.233 119.914 0.037 0.000 2.406 59 V HA 0.526 4.646 4.120 0.000 0.000 0.272 59 V C -0.049 176.075 176.094 0.049 0.000 1.043 59 V CA -0.220 62.100 62.300 0.034 0.000 0.915 59 V CB 0.914 32.758 31.823 0.034 0.000 0.988 59 V HN 0.766 nan 8.190 nan 0.000 0.466 60 L N 1.891 123.140 121.223 0.043 0.000 2.415 60 L HA 0.814 5.154 4.340 0.000 0.000 0.256 60 L C -0.685 176.217 176.870 0.053 0.000 1.010 60 L CA -0.934 53.951 54.840 0.075 0.000 0.826 60 L CB 2.516 44.642 42.059 0.113 0.000 1.405 60 L HN 0.386 nan 8.230 nan 0.000 0.410 61 E N 1.051 121.286 120.200 0.060 0.000 2.216 61 E HA 0.552 4.902 4.350 0.000 0.000 0.279 61 E C -1.214 175.351 176.600 -0.059 0.000 0.997 61 E CA -0.812 55.587 56.400 -0.001 0.000 0.817 61 E CB 2.651 32.347 29.700 -0.007 0.000 1.096 61 E HN 0.412 nan 8.360 nan 0.000 0.393 62 V N 2.428 122.286 119.914 -0.092 0.000 2.417 62 V HA 0.495 4.615 4.120 0.000 0.000 0.291 62 V C 0.337 176.250 176.094 -0.302 0.000 1.024 62 V CA -0.671 61.546 62.300 -0.138 0.000 0.861 62 V CB 1.741 33.564 31.823 0.000 0.000 0.985 62 V HN 0.767 nan 8.190 nan 0.000 0.436 63 G N 4.356 112.634 108.800 -0.870 0.000 2.356 63 G HA2 0.764 4.724 3.960 0.000 0.000 0.322 63 G HA3 0.764 4.724 3.960 0.000 0.000 0.322 63 G C -1.096 173.606 174.900 -0.329 0.000 1.125 63 G CA -0.384 43.907 45.100 -1.347 0.000 0.885 63 G HN 0.701 nan 8.290 nan 0.000 0.467 64 F N -0.037 119.891 119.950 -0.037 0.000 2.601 64 F HA 0.699 5.226 4.527 -0.000 0.000 0.309 64 F C -0.299 175.706 175.800 0.342 0.000 1.089 64 F CA -1.690 56.433 58.000 0.205 0.000 0.940 64 F CB 1.681 40.737 39.000 0.094 0.000 1.273 64 F HN 0.533 nan 8.300 nan 0.000 0.450 65 R N 2.756 123.518 120.500 0.436 0.000 2.438 65 R HA 0.526 4.866 4.340 0.000 0.000 0.287 65 R C -1.144 175.189 176.300 0.055 0.000 1.077 65 R CA -0.493 55.595 56.100 -0.021 0.000 1.034 65 R CB 0.708 30.920 30.300 -0.147 0.000 0.993 65 R HN 0.914 nan 8.270 nan 0.000 0.459 66 L N 4.024 125.178 121.223 -0.116 0.000 2.305 66 L HA 0.219 4.559 4.340 0.000 0.000 0.281 66 L C 0.481 177.331 176.870 -0.034 0.000 1.085 66 L CA -0.228 54.615 54.840 0.006 0.000 0.813 66 L CB 1.390 43.422 42.059 -0.045 0.000 1.157 66 L HN 0.674 nan 8.230 nan 0.000 0.436 67 E N 1.570 121.803 120.200 0.054 0.000 2.408 67 E HA 0.299 4.649 4.350 0.000 0.000 0.259 67 E C 0.062 176.656 176.600 -0.010 0.000 1.110 67 E CA 0.022 56.426 56.400 0.008 0.000 0.929 67 E CB 0.648 30.401 29.700 0.088 0.000 0.971 67 E HN 0.691 nan 8.360 nan 0.000 0.438 68 E N 0.000 120.186 120.200 -0.024 0.000 2.725 68 E HA 0.000 4.350 4.350 0.000 0.000 0.291 68 E CA 0.000 56.388 56.400 -0.021 0.000 0.976 68 E CB 0.000 29.679 29.700 -0.035 0.000 0.812 68 E HN 0.000 nan 8.360 nan 0.000 0.440