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 3f6o_1_B DATA FIRST_RESID 6 DATA SEQUENCE EQLNGIFQAL ADPTRRAVLG RLSRGPATVS ELAKPFDMAL PSFMKHIHFL DATA SEQUENCE EDSGWIRTHK QGRVRTCAIE KEPFTAVEAW LAEQQELWES R 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 6 E HA 0.000 nan 4.350 nan 0.000 0.291 6 E C 0.000 176.580 176.600 -0.033 0.000 1.382 6 E CA 0.000 56.394 56.400 -0.011 0.000 0.976 6 E CB 0.000 29.691 29.700 -0.015 0.000 0.812 7 Q N -0.174 119.597 119.800 -0.048 0.000 2.200 7 Q HA 0.222 4.563 4.340 0.003 0.000 0.197 7 Q C 2.103 178.029 176.000 -0.124 0.000 0.953 7 Q CA 0.870 56.617 55.803 -0.093 0.000 0.851 7 Q CB 0.170 28.847 28.738 -0.103 0.000 0.938 7 Q HN 0.591 nan 8.270 nan 0.000 0.488 8 L N 1.602 122.768 121.223 -0.095 0.000 2.201 8 L HA -0.166 4.176 4.340 0.003 0.000 0.212 8 L C 1.942 178.806 176.870 -0.011 0.000 1.105 8 L CA 0.570 55.329 54.840 -0.136 0.000 0.775 8 L CB -0.407 41.628 42.059 -0.040 0.000 0.913 8 L HN 0.257 nan 8.230 nan 0.000 0.440 9 N N 0.547 119.267 118.700 0.034 0.000 2.043 9 N HA -0.159 4.582 4.740 0.003 0.000 0.193 9 N C 1.847 177.423 175.510 0.110 0.000 1.037 9 N CA 1.707 54.808 53.050 0.085 0.000 0.851 9 N CB -0.846 37.674 38.487 0.054 0.000 1.027 9 N HN 0.314 nan 8.380 nan 0.000 0.422 10 G N 1.083 109.910 108.800 0.046 0.000 2.418 10 G HA2 -0.147 3.814 3.960 0.003 0.000 0.217 10 G HA3 -0.147 3.814 3.960 0.003 0.000 0.217 10 G C 1.694 176.680 174.900 0.144 0.000 1.158 10 G CA 0.353 45.495 45.100 0.069 0.000 0.771 10 G HN 0.256 nan 8.290 nan 0.000 0.545 11 I N -0.308 120.257 120.570 -0.010 0.000 2.163 11 I HA -0.167 4.005 4.170 0.003 0.000 0.243 11 I C 2.413 178.657 176.117 0.211 0.000 1.085 11 I CA 1.099 62.403 61.300 0.005 0.000 1.347 11 I CB -0.166 37.551 38.000 -0.473 0.000 1.044 11 I HN 0.083 nan 8.210 nan 0.000 0.408 12 F N 0.325 120.369 119.950 0.156 0.000 2.234 12 F HA -0.157 4.372 4.527 0.004 0.000 0.296 12 F C 2.619 178.468 175.800 0.082 0.000 1.089 12 F CA 1.019 59.072 58.000 0.087 0.000 1.343 12 F CB -0.810 38.162 39.000 -0.046 0.000 1.040 12 F HN 0.045 nan 8.300 nan 0.000 0.498 13 Q N 0.874 120.854 119.800 0.299 0.000 2.135 13 Q HA -0.138 4.204 4.340 0.003 0.000 0.204 13 Q C 2.200 178.287 176.000 0.145 0.000 0.981 13 Q CA 1.872 57.801 55.803 0.209 0.000 0.856 13 Q CB -0.535 28.377 28.738 0.290 0.000 0.902 13 Q HN 0.309 nan 8.270 nan 0.000 0.425 14 A N 0.115 123.150 122.820 0.359 0.000 1.908 14 A HA -0.141 4.180 4.320 0.003 0.000 0.218 14 A C 1.999 179.543 177.584 -0.067 0.000 1.181 14 A CA 1.474 53.646 52.037 0.225 0.000 0.627 14 A CB -0.759 18.474 19.000 0.389 0.000 0.818 14 A HN 0.464 nan 8.150 nan 0.000 0.445 15 L N -0.843 120.363 121.223 -0.029 0.000 2.465 15 L HA -0.074 4.268 4.340 0.003 0.000 0.224 15 L C 2.706 179.540 176.870 -0.060 0.000 1.145 15 L CA 0.556 55.334 54.840 -0.103 0.000 0.834 15 L CB -0.407 41.667 42.059 0.025 0.000 0.944 15 L HN 0.465 nan 8.230 nan 0.000 0.451 16 A N -0.716 122.078 122.820 -0.043 0.000 2.168 16 A HA -0.132 4.190 4.320 0.003 0.000 0.215 16 A C 0.678 178.201 177.584 -0.102 0.000 1.152 16 A CA 0.474 52.476 52.037 -0.057 0.000 0.716 16 A CB -0.390 18.582 19.000 -0.046 0.000 0.794 16 A HN 0.378 nan 8.150 nan 0.000 0.465 17 D N -1.171 119.135 120.400 -0.157 0.000 2.193 17 D HA 0.359 5.001 4.640 0.003 0.000 0.244 17 D C -1.460 174.716 176.300 -0.207 0.000 1.064 17 D CA -2.048 51.833 54.000 -0.197 0.000 0.845 17 D CB 1.767 42.399 40.800 -0.280 0.000 1.148 17 D HN -0.062 nan 8.370 nan 0.000 0.464 18 P HA -0.116 nan 4.420 nan 0.000 0.219 18 P C 1.056 178.259 177.300 -0.162 0.000 1.150 18 P CA 0.961 63.986 63.100 -0.124 0.000 0.814 18 P CB 0.189 31.850 31.700 -0.065 0.000 0.787 19 T N 0.292 114.654 114.554 -0.320 0.000 2.746 19 T HA -0.095 4.256 4.350 0.003 0.000 0.267 19 T C 2.025 176.446 174.700 -0.464 0.000 1.039 19 T CA 1.211 63.002 62.100 -0.516 0.000 1.142 19 T CB -0.392 67.970 68.868 -0.844 0.000 0.866 19 T HN 0.197 nan 8.240 nan 0.000 0.444 20 R N 0.730 120.946 120.500 -0.474 0.000 2.066 20 R HA 0.059 4.401 4.340 0.003 0.000 0.232 20 R C 2.798 178.942 176.300 -0.259 0.000 1.131 20 R CA 0.982 56.875 56.100 -0.345 0.000 0.955 20 R CB -0.217 29.896 30.300 -0.311 0.000 0.851 20 R HN 0.350 nan 8.270 nan 0.000 0.432 21 R N 0.430 120.789 120.500 -0.234 0.000 2.103 21 R HA -0.148 4.194 4.340 0.003 0.000 0.242 21 R C 2.313 178.572 176.300 -0.068 0.000 1.142 21 R CA 1.652 57.647 56.100 -0.175 0.000 0.960 21 R CB -0.442 29.782 30.300 -0.127 0.000 0.858 21 R HN 0.225 nan 8.270 nan 0.000 0.439 22 A N 0.556 123.385 122.820 0.014 0.000 1.930 22 A HA -0.079 4.242 4.320 0.003 0.000 0.217 22 A C 2.371 180.079 177.584 0.207 0.000 1.175 22 A CA 1.134 53.265 52.037 0.157 0.000 0.627 22 A CB -0.366 18.842 19.000 0.347 0.000 0.815 22 A HN 0.117 nan 8.150 nan 0.000 0.443 23 V N 0.121 120.138 119.914 0.172 0.000 2.343 23 V HA -0.247 3.874 4.120 0.003 0.000 0.247 23 V C 2.540 178.687 176.094 0.090 0.000 1.051 23 V CA 1.945 64.353 62.300 0.180 0.000 1.036 23 V CB -0.696 31.182 31.823 0.092 0.000 0.654 23 V HN 0.576 nan 8.190 nan 0.000 0.451 24 L N 0.182 121.397 121.223 -0.013 0.000 2.093 24 L HA -0.052 4.289 4.340 0.003 0.000 0.208 24 L C 2.647 179.557 176.870 0.066 0.000 1.085 24 L CA 1.542 56.367 54.840 -0.025 0.000 0.755 24 L CB -1.154 40.757 42.059 -0.247 0.000 0.904 24 L HN 0.459 nan 8.230 nan 0.000 0.435 25 G N 0.254 109.089 108.800 0.058 0.000 2.491 25 G HA2 -0.356 3.605 3.960 0.003 0.000 0.218 25 G HA3 -0.356 3.605 3.960 0.003 0.000 0.218 25 G C 1.682 176.635 174.900 0.088 0.000 1.180 25 G CA 1.074 46.222 45.100 0.080 0.000 0.774 25 G HN 0.224 nan 8.290 nan 0.000 0.562 26 R N 0.526 121.085 120.500 0.098 0.000 2.081 26 R HA 0.109 4.450 4.340 0.003 0.000 0.235 26 R C 2.512 178.870 176.300 0.097 0.000 1.131 26 R CA 1.199 57.355 56.100 0.093 0.000 0.960 26 R CB -0.874 29.493 30.300 0.112 0.000 0.856 26 R HN 0.393 nan 8.270 nan 0.000 0.436 27 L N 0.176 121.468 121.223 0.115 0.000 2.275 27 L HA -0.064 4.278 4.340 0.003 0.000 0.215 27 L C 2.148 179.094 176.870 0.127 0.000 1.119 27 L CA 1.162 56.074 54.840 0.121 0.000 0.790 27 L CB -0.317 41.822 42.059 0.134 0.000 0.919 27 L HN 0.217 nan 8.230 nan 0.000 0.443 28 S N -0.123 115.659 115.700 0.136 0.000 2.419 28 S HA -0.148 4.324 4.470 0.003 0.000 0.233 28 S C 1.938 176.580 174.600 0.069 0.000 1.016 28 S CA 1.148 59.419 58.200 0.119 0.000 0.974 28 S CB -0.164 63.108 63.200 0.120 0.000 0.786 28 S HN 0.426 nan 8.310 nan 0.000 0.492 29 R N 0.495 121.033 120.500 0.063 0.000 2.276 29 R HA 0.266 4.607 4.340 0.003 0.000 0.203 29 R C 0.988 177.314 176.300 0.044 0.000 1.017 29 R CA 0.469 56.596 56.100 0.044 0.000 1.010 29 R CB 0.153 30.476 30.300 0.038 0.000 0.900 29 R HN 0.371 nan 8.270 nan 0.000 0.469 30 G N 0.423 109.258 108.800 0.058 0.000 2.347 30 G HA2 0.001 3.963 3.960 0.003 0.000 0.321 30 G HA3 0.001 3.963 3.960 0.003 0.000 0.321 30 G C -3.101 171.839 174.900 0.067 0.000 1.412 30 G CA -1.336 43.797 45.100 0.055 0.000 0.990 30 G HN -0.217 nan 8.290 nan 0.000 0.637 31 P HA 0.585 nan 4.420 nan 0.000 0.272 31 P C -0.095 177.249 177.300 0.073 0.000 1.240 31 P CA 0.427 63.571 63.100 0.073 0.000 0.791 31 P CB 1.304 33.044 31.700 0.065 0.000 0.978 32 A N -0.157 122.714 122.820 0.085 0.000 2.604 32 A HA 0.621 4.943 4.320 0.003 0.000 0.295 32 A C -0.331 177.312 177.584 0.098 0.000 1.067 32 A CA -0.492 51.597 52.037 0.087 0.000 0.683 32 A CB 0.524 19.581 19.000 0.096 0.000 1.281 32 A HN 0.575 nan 8.150 nan 0.000 0.407 33 T N -0.487 114.121 114.554 0.090 0.000 2.868 33 T HA 0.405 4.757 4.350 0.003 0.000 0.292 33 T C 1.345 176.124 174.700 0.132 0.000 1.028 33 T CA 0.135 62.292 62.100 0.096 0.000 1.059 33 T CB 0.738 69.650 68.868 0.073 0.000 0.991 33 T HN 0.971 nan 8.240 nan 0.000 0.531 34 V N 2.316 122.321 119.914 0.152 0.000 2.282 34 V HA -0.226 3.896 4.120 0.003 0.000 0.249 34 V C 3.014 179.226 176.094 0.196 0.000 1.057 34 V CA 2.521 64.962 62.300 0.235 0.000 1.032 34 V CB -1.326 30.627 31.823 0.215 0.000 0.645 34 V HN 1.049 nan 8.190 nan 0.000 0.447 35 S N -0.552 115.214 115.700 0.111 0.000 2.365 35 S HA -0.274 4.198 4.470 0.003 0.000 0.225 35 S C 1.902 176.516 174.600 0.023 0.000 1.039 35 S CA 1.943 60.174 58.200 0.052 0.000 1.033 35 S CB -0.357 62.866 63.200 0.038 0.000 0.887 35 S HN 0.730 nan 8.310 nan 0.000 0.447 36 E N 0.878 121.106 120.200 0.046 0.000 2.051 36 E HA -0.089 4.262 4.350 0.003 0.000 0.192 36 E C 2.107 178.730 176.600 0.038 0.000 0.991 36 E CA 0.987 57.405 56.400 0.031 0.000 0.799 36 E CB -0.340 29.389 29.700 0.048 0.000 0.748 36 E HN 0.422 nan 8.360 nan 0.000 0.449 37 L N 0.583 121.879 121.223 0.122 0.000 2.131 37 L HA -0.151 4.191 4.340 0.003 0.000 0.210 37 L C 2.529 179.448 176.870 0.082 0.000 1.092 37 L CA 0.907 55.888 54.840 0.236 0.000 0.759 37 L CB -0.416 41.912 42.059 0.449 0.000 0.903 37 L HN 0.134 nan 8.230 nan 0.000 0.435 38 A N -0.429 122.230 122.820 -0.268 0.000 2.066 38 A HA -0.155 4.167 4.320 0.003 0.000 0.218 38 A C 2.316 179.693 177.584 -0.346 0.000 1.157 38 A CA 1.048 52.571 52.037 -0.858 0.000 0.670 38 A CB -0.271 18.337 19.000 -0.654 0.000 0.804 38 A HN 0.255 nan 8.150 nan 0.000 0.453 39 K N -0.321 119.954 120.400 -0.208 0.000 2.044 39 K HA -0.162 4.160 4.320 0.003 0.000 0.210 39 K C -0.755 175.692 176.600 -0.255 0.000 1.049 39 K CA 1.908 58.088 56.287 -0.178 0.000 0.927 39 K CB -1.009 31.417 32.500 -0.123 0.000 0.713 39 K HN 0.390 nan 8.250 nan 0.000 0.443 40 P HA -0.066 nan 4.420 nan 0.000 0.226 40 P C -0.280 176.647 177.300 -0.620 0.000 1.153 40 P CA 0.857 63.585 63.100 -0.620 0.000 0.777 40 P CB 0.123 31.265 31.700 -0.929 0.000 0.794 41 F N -0.387 119.487 119.950 -0.127 0.000 2.422 41 F HA 0.275 4.804 4.527 0.003 0.000 0.333 41 F C 1.050 176.805 175.800 -0.074 0.000 1.095 41 F CA -1.227 56.723 58.000 -0.082 0.000 1.038 41 F CB 0.547 39.508 39.000 -0.066 0.000 1.156 41 F HN -0.324 nan 8.300 nan 0.000 0.483 42 D N 3.759 124.244 120.400 0.142 0.000 2.896 42 D HA 0.138 4.780 4.640 0.003 0.000 0.240 42 D C -0.833 175.523 176.300 0.094 0.000 1.193 42 D CA 0.197 54.243 54.000 0.077 0.000 0.983 42 D CB -0.145 40.685 40.800 0.050 0.000 1.074 42 D HN 0.485 nan 8.370 nan 0.000 0.496 43 M N 0.874 120.539 119.600 0.108 0.000 2.457 43 M HA 0.545 5.026 4.480 0.003 0.000 0.300 43 M C -0.893 175.464 176.300 0.094 0.000 1.141 43 M CA -0.817 54.554 55.300 0.119 0.000 0.901 43 M CB 2.032 34.745 32.600 0.187 0.000 1.687 43 M HN 0.081 nan 8.290 nan 0.000 0.449 44 A N 3.159 126.027 122.820 0.080 0.000 2.565 44 A HA 0.096 4.417 4.320 0.003 0.000 0.237 44 A C 0.767 178.414 177.584 0.104 0.000 1.053 44 A CA -0.225 51.853 52.037 0.068 0.000 0.755 44 A CB 0.118 19.147 19.000 0.048 0.000 0.980 44 A HN 0.998 nan 8.150 nan 0.000 0.506 45 L N 3.983 125.262 121.223 0.093 0.000 2.021 45 L HA -0.118 4.224 4.340 0.003 0.000 0.215 45 L C -0.642 176.314 176.870 0.144 0.000 1.074 45 L CA 2.791 57.715 54.840 0.139 0.000 0.760 45 L CB -1.295 40.823 42.059 0.098 0.000 0.889 45 L HN 0.573 nan 8.230 nan 0.000 0.433 46 P HA -0.113 nan 4.420 nan 0.000 0.215 46 P C 1.845 179.151 177.300 0.011 0.000 1.153 46 P CA 1.758 64.880 63.100 0.036 0.000 0.853 46 P CB -0.032 31.675 31.700 0.012 0.000 0.788 47 S N -1.174 114.539 115.700 0.021 0.000 2.368 47 S HA -0.173 4.298 4.470 0.003 0.000 0.225 47 S C 1.668 176.252 174.600 -0.026 0.000 1.030 47 S CA 1.065 59.246 58.200 -0.032 0.000 0.999 47 S CB -1.261 61.946 63.200 0.012 0.000 0.844 47 S HN 0.095 nan 8.310 nan 0.000 0.459 48 F N 2.511 122.451 119.950 -0.017 0.000 2.102 48 F HA -0.125 4.403 4.527 0.003 0.000 0.298 48 F C 2.177 177.992 175.800 0.024 0.000 1.105 48 F CA 1.300 59.320 58.000 0.033 0.000 1.239 48 F CB -0.359 38.673 39.000 0.054 0.000 0.991 48 F HN 0.068 nan 8.300 nan 0.000 0.474 49 M N 0.213 119.834 119.600 0.034 0.000 2.144 49 M HA -0.224 4.257 4.480 0.003 0.000 0.260 49 M C 2.151 178.401 176.300 -0.082 0.000 1.067 49 M CA 1.466 56.750 55.300 -0.026 0.000 1.095 49 M CB -1.522 31.104 32.600 0.044 0.000 1.365 49 M HN 0.009 nan 8.290 nan 0.000 0.406 50 K N -1.191 119.126 120.400 -0.138 0.000 2.097 50 K HA -0.124 4.198 4.320 0.003 0.000 0.206 50 K C 1.909 178.418 176.600 -0.152 0.000 1.049 50 K CA 1.025 57.219 56.287 -0.154 0.000 0.933 50 K CB -0.948 31.411 32.500 -0.236 0.000 0.717 50 K HN 0.516 nan 8.250 nan 0.000 0.442 51 H N -0.030 118.934 119.070 -0.177 0.000 2.357 51 H HA 0.080 4.637 4.556 0.003 0.000 0.301 51 H C 2.157 177.367 175.328 -0.197 0.000 1.082 51 H CA 1.425 57.331 56.048 -0.236 0.000 1.342 51 H CB -0.234 29.263 29.762 -0.441 0.000 1.389 51 H HN 0.132 nan 8.280 nan 0.000 0.511 52 I N 0.548 120.994 120.570 -0.208 0.000 2.179 52 I HA -0.272 3.899 4.170 0.003 0.000 0.242 52 I C 2.557 178.680 176.117 0.009 0.000 1.088 52 I CA 1.289 62.507 61.300 -0.136 0.000 1.357 52 I CB -1.263 36.644 38.000 -0.154 0.000 1.051 52 I HN 0.368 nan 8.210 nan 0.000 0.409 53 H N 0.228 119.275 119.070 -0.038 0.000 2.352 53 H HA -0.251 4.307 4.556 0.003 0.000 0.299 53 H C 2.313 177.653 175.328 0.020 0.000 1.097 53 H CA 1.980 58.022 56.048 -0.010 0.000 1.311 53 H CB -0.342 29.410 29.762 -0.017 0.000 1.377 53 H HN 0.240 nan 8.280 nan 0.000 0.504 54 F N 0.980 120.972 119.950 0.070 0.000 2.134 54 F HA -0.189 4.340 4.527 0.002 0.000 0.299 54 F C 2.608 178.414 175.800 0.010 0.000 1.097 54 F CA 1.004 59.028 58.000 0.039 0.000 1.264 54 F CB -0.348 38.678 39.000 0.044 0.000 1.001 54 F HN 0.054 nan 8.300 nan 0.000 0.479 55 L N -0.077 121.279 121.223 0.223 0.000 2.046 55 L HA -0.243 4.099 4.340 0.003 0.000 0.208 55 L C 2.471 179.380 176.870 0.065 0.000 1.077 55 L CA 1.955 56.894 54.840 0.165 0.000 0.747 55 L CB -0.739 41.373 42.059 0.089 0.000 0.896 55 L HN 0.243 nan 8.230 nan 0.000 0.432 56 E N 0.109 120.285 120.200 -0.039 0.000 2.047 56 E HA -0.274 4.077 4.350 0.003 0.000 0.191 56 E C 1.785 178.279 176.600 -0.177 0.000 0.987 56 E CA 1.426 57.765 56.400 -0.102 0.000 0.799 56 E CB 0.064 29.676 29.700 -0.146 0.000 0.752 56 E HN 0.326 nan 8.360 nan 0.000 0.449 57 D N -0.092 120.138 120.400 -0.283 0.000 2.144 57 D HA -0.125 4.517 4.640 0.003 0.000 0.199 57 D C 2.016 178.135 176.300 -0.302 0.000 0.984 57 D CA 1.565 55.372 54.000 -0.322 0.000 0.834 57 D CB -0.141 40.425 40.800 -0.390 0.000 0.955 57 D HN 0.216 nan 8.370 nan 0.000 0.465 58 S N -1.637 113.871 115.700 -0.319 0.000 2.522 58 S HA 0.198 4.670 4.470 0.003 0.000 0.227 58 S C 1.814 176.297 174.600 -0.195 0.000 0.986 58 S CA 0.866 58.922 58.200 -0.240 0.000 0.929 58 S CB 0.211 63.351 63.200 -0.100 0.000 0.769 58 S HN 0.429 nan 8.310 nan 0.000 0.529 59 G N -0.272 108.433 108.800 -0.158 0.000 2.176 59 G HA2 -0.246 3.716 3.960 0.003 0.000 0.232 59 G HA3 -0.246 3.716 3.960 0.003 0.000 0.232 59 G C 0.397 175.177 174.900 -0.200 0.000 0.986 59 G CA 0.010 44.993 45.100 -0.195 0.000 0.643 59 G HN 0.523 nan 8.290 nan 0.000 0.522 60 W N 0.904 122.126 121.300 -0.130 0.000 2.436 60 W HA 0.423 5.085 4.660 0.002 0.000 0.284 60 W C 1.776 178.247 176.519 -0.080 0.000 1.225 60 W CA 1.173 58.438 57.345 -0.134 0.000 1.271 60 W CB 0.187 29.569 29.460 -0.130 0.000 1.114 60 W HN 0.516 nan 8.180 nan 0.000 0.559 61 I N -1.295 119.374 120.570 0.165 0.000 2.934 61 I HA 0.597 4.769 4.170 0.003 0.000 0.306 61 I C -0.361 175.782 176.117 0.044 0.000 1.110 61 I CA -1.609 59.755 61.300 0.107 0.000 1.019 61 I CB 2.015 40.077 38.000 0.102 0.000 1.227 61 I HN -0.216 nan 8.210 nan 0.000 0.434 62 R N 1.699 122.227 120.500 0.047 0.000 2.711 62 R HA 0.814 5.156 4.340 0.003 0.000 0.284 62 R C -0.889 175.442 176.300 0.051 0.000 0.968 62 R CA -0.452 55.666 56.100 0.031 0.000 0.924 62 R CB 1.813 32.129 30.300 0.027 0.000 1.162 62 R HN 0.846 nan 8.270 nan 0.000 0.465 63 T N -1.574 113.012 114.554 0.052 0.000 2.901 63 T HA 0.405 4.756 4.350 0.003 0.000 0.293 63 T C -1.011 173.768 174.700 0.132 0.000 1.084 63 T CA -0.758 61.389 62.100 0.078 0.000 1.008 63 T CB 1.991 70.889 68.868 0.051 0.000 1.170 63 T HN 0.792 nan 8.240 nan 0.000 0.509 64 H N 0.628 119.711 119.070 0.022 0.000 2.947 64 H HA 0.455 5.013 4.556 0.003 0.000 0.354 64 H C -1.590 173.753 175.328 0.025 0.000 1.085 64 H CA -0.614 55.445 56.048 0.019 0.000 1.253 64 H CB 2.184 31.956 29.762 0.017 0.000 1.757 64 H HN 0.808 nan 8.280 nan 0.000 0.523 65 K N 3.307 123.360 120.400 -0.578 0.000 2.206 65 K HA 0.226 4.547 4.320 0.003 0.000 0.264 65 K C -0.989 175.310 176.600 -0.502 0.000 0.967 65 K CA -0.588 55.478 56.287 -0.368 0.000 0.844 65 K CB 1.227 33.614 32.500 -0.189 0.000 1.099 65 K HN 0.462 nan 8.250 nan 0.000 0.441 66 Q N 3.024 122.701 119.800 -0.205 0.000 2.274 66 Q HA 0.323 4.665 4.340 0.003 0.000 0.268 66 Q C 0.066 176.046 176.000 -0.032 0.000 1.015 66 Q CA 0.491 56.244 55.803 -0.083 0.000 0.775 66 Q CB 1.699 30.463 28.738 0.044 0.000 1.256 66 Q HN 0.898 nan 8.270 nan 0.000 0.442 67 G N 4.600 113.386 108.800 -0.025 0.000 2.565 67 G HA2 -0.358 3.604 3.960 0.003 0.000 0.295 67 G HA3 -0.358 3.604 3.960 0.003 0.000 0.295 67 G C 0.252 175.144 174.900 -0.013 0.000 1.165 67 G CA 0.444 45.539 45.100 -0.009 0.000 0.977 67 G HN 0.650 nan 8.290 nan 0.000 0.546 68 R N -0.449 120.050 120.500 -0.002 0.000 2.466 68 R HA 0.465 4.806 4.340 0.003 0.000 0.279 68 R C -0.311 175.994 176.300 0.008 0.000 0.976 68 R CA 0.067 56.168 56.100 0.002 0.000 1.081 68 R CB 0.839 31.143 30.300 0.008 0.000 1.215 68 R HN 0.235 nan 8.270 nan 0.000 0.546 69 V N 1.350 121.266 119.914 0.004 0.000 2.444 69 V HA 0.316 4.437 4.120 0.003 0.000 0.294 69 V C -0.395 175.705 176.094 0.010 0.000 1.022 69 V CA -0.917 61.393 62.300 0.018 0.000 0.850 69 V CB 1.967 33.807 31.823 0.028 0.000 0.992 69 V HN 0.126 nan 8.190 nan 0.000 0.426 70 R N 2.943 123.459 120.500 0.028 0.000 2.229 70 R HA 0.562 4.904 4.340 0.003 0.000 0.332 70 R C -0.540 175.798 176.300 0.064 0.000 0.989 70 R CA -0.188 55.929 56.100 0.029 0.000 0.842 70 R CB 1.103 31.425 30.300 0.036 0.000 1.119 70 R HN 0.733 nan 8.270 nan 0.000 0.456 71 T N 4.346 118.947 114.554 0.078 0.000 2.829 71 T HA 0.355 4.706 4.350 0.003 0.000 0.282 71 T C -0.583 174.176 174.700 0.099 0.000 0.990 71 T CA -0.269 61.887 62.100 0.094 0.000 1.028 71 T CB 0.786 69.715 68.868 0.102 0.000 0.951 71 T HN 0.605 nan 8.240 nan 0.000 0.460 72 C N 2.829 122.187 119.300 0.097 0.000 2.411 72 C HA 0.942 5.404 4.460 0.003 0.000 0.330 72 C C 0.423 175.469 174.990 0.094 0.000 1.224 72 C CA -0.833 58.242 59.018 0.095 0.000 1.770 72 C CB 0.362 28.163 27.740 0.102 0.000 2.297 72 C HN 1.025 nan 8.230 nan 0.000 0.507 73 A N 2.498 125.372 122.820 0.090 0.000 2.449 73 A HA 0.749 5.071 4.320 0.003 0.000 0.302 73 A C -0.747 176.904 177.584 0.112 0.000 1.048 73 A CA -0.443 51.650 52.037 0.094 0.000 0.708 73 A CB 0.752 19.798 19.000 0.076 0.000 1.274 73 A HN 0.934 nan 8.150 nan 0.000 0.410 74 I N 1.540 122.196 120.570 0.145 0.000 2.634 74 I HA 0.152 4.324 4.170 0.003 0.000 0.284 74 I C 0.032 176.264 176.117 0.191 0.000 1.124 74 I CA 0.127 61.551 61.300 0.207 0.000 1.417 74 I CB 0.578 38.751 38.000 0.288 0.000 1.396 74 I HN 0.616 nan 8.210 nan 0.000 0.571 75 E N 5.547 125.859 120.200 0.187 0.000 2.222 75 E HA 0.220 4.572 4.350 0.003 0.000 0.272 75 E C 0.515 177.215 176.600 0.166 0.000 0.982 75 E CA -0.206 56.259 56.400 0.108 0.000 0.842 75 E CB 1.571 31.273 29.700 0.004 0.000 1.144 75 E HN 0.662 nan 8.360 nan 0.000 0.397 76 K N 2.154 122.626 120.400 0.119 0.000 2.076 76 K HA -0.115 4.206 4.320 0.003 0.000 0.204 76 K C 1.778 178.430 176.600 0.086 0.000 1.051 76 K CA 1.759 58.145 56.287 0.164 0.000 0.949 76 K CB -0.439 32.110 32.500 0.081 0.000 0.726 76 K HN 0.600 nan 8.250 nan 0.000 0.443 77 E N 0.231 120.400 120.200 -0.052 0.000 2.085 77 E HA -0.128 4.224 4.350 0.003 0.000 0.194 77 E C -0.670 175.766 176.600 -0.274 0.000 0.994 77 E CA 1.415 57.735 56.400 -0.133 0.000 0.801 77 E CB -0.597 29.012 29.700 -0.151 0.000 0.743 77 E HN 0.420 nan 8.360 nan 0.000 0.453 78 P HA -0.138 nan 4.420 nan 0.000 0.217 78 P C 0.713 177.581 177.300 -0.720 0.000 1.150 78 P CA 1.123 63.619 63.100 -1.008 0.000 0.832 78 P CB -0.080 30.259 31.700 -2.267 0.000 0.787 79 F N -0.186 119.566 119.950 -0.331 0.000 2.095 79 F HA -0.184 4.345 4.527 0.003 0.000 0.298 79 F C 2.378 178.158 175.800 -0.033 0.000 1.104 79 F CA 1.724 59.712 58.000 -0.020 0.000 1.232 79 F CB -1.868 37.179 39.000 0.078 0.000 0.987 79 F HN -0.112 nan 8.300 nan 0.000 0.475 80 T N -0.061 114.575 114.554 0.137 0.000 2.720 80 T HA -0.245 4.106 4.350 0.003 0.000 0.268 80 T C 2.242 176.952 174.700 0.016 0.000 1.037 80 T CA 1.419 63.555 62.100 0.060 0.000 1.144 80 T CB -0.753 68.126 68.868 0.019 0.000 0.864 80 T HN 0.311 nan 8.240 nan 0.000 0.444 81 A N 0.933 123.710 122.820 -0.072 0.000 1.873 81 A HA -0.024 4.298 4.320 0.003 0.000 0.215 81 A C 2.618 180.201 177.584 -0.002 0.000 1.186 81 A CA 1.360 53.347 52.037 -0.083 0.000 0.616 81 A CB -1.010 17.861 19.000 -0.214 0.000 0.823 81 A HN 0.347 nan 8.150 nan 0.000 0.442 82 V N 0.280 120.174 119.914 -0.033 0.000 2.295 82 V HA -0.299 3.823 4.120 0.003 0.000 0.246 82 V C 2.399 178.658 176.094 0.275 0.000 1.049 82 V CA 2.355 64.741 62.300 0.142 0.000 1.024 82 V CB -1.007 30.916 31.823 0.167 0.000 0.648 82 V HN 0.642 nan 8.190 nan 0.000 0.447 83 E N 0.278 120.601 120.200 0.204 0.000 2.130 83 E HA -0.259 4.093 4.350 0.003 0.000 0.196 83 E C 2.305 178.976 176.600 0.118 0.000 0.998 83 E CA 1.429 57.926 56.400 0.163 0.000 0.806 83 E CB -0.359 29.418 29.700 0.128 0.000 0.738 83 E HN 0.627 nan 8.360 nan 0.000 0.459 84 A N 0.701 123.586 122.820 0.110 0.000 1.902 84 A HA -0.194 4.128 4.320 0.003 0.000 0.217 84 A C 1.862 179.508 177.584 0.103 0.000 1.181 84 A CA 1.284 53.366 52.037 0.075 0.000 0.623 84 A CB -0.987 18.049 19.000 0.061 0.000 0.818 84 A HN 0.500 nan 8.150 nan 0.000 0.443 85 W N 0.628 121.957 121.300 0.048 0.000 2.358 85 W HA -0.156 4.504 4.660 0.001 0.000 0.303 85 W C 1.841 178.378 176.519 0.031 0.000 1.208 85 W CA 1.962 59.354 57.345 0.078 0.000 1.274 85 W CB -0.288 29.299 29.460 0.212 0.000 1.138 85 W HN 0.265 nan 8.180 nan 0.000 0.515 86 L N 0.172 121.491 121.223 0.160 0.000 2.017 86 L HA -0.208 4.134 4.340 0.003 0.000 0.208 86 L C 2.712 179.417 176.870 -0.275 0.000 1.073 86 L CA 1.519 56.329 54.840 -0.051 0.000 0.745 86 L CB -1.419 40.718 42.059 0.130 0.000 0.894 86 L HN 0.070 nan 8.230 nan 0.000 0.432 87 A N -0.333 122.386 122.820 -0.169 0.000 1.933 87 A HA -0.263 4.059 4.320 0.003 0.000 0.218 87 A C 2.266 179.668 177.584 -0.304 0.000 1.175 87 A CA 1.861 53.772 52.037 -0.210 0.000 0.628 87 A CB -0.526 18.409 19.000 -0.108 0.000 0.814 87 A HN 0.510 nan 8.150 nan 0.000 0.444 88 E N -0.694 119.319 120.200 -0.312 0.000 2.077 88 E HA -0.255 4.097 4.350 0.003 0.000 0.193 88 E C 2.037 178.338 176.600 -0.499 0.000 0.989 88 E CA 1.345 57.540 56.400 -0.343 0.000 0.800 88 E CB -0.124 29.391 29.700 -0.308 0.000 0.746 88 E HN 0.546 nan 8.360 nan 0.000 0.452 89 Q N 0.374 119.733 119.800 -0.735 0.000 2.084 89 Q HA -0.223 4.119 4.340 0.003 0.000 0.202 89 Q C 2.068 177.299 176.000 -1.283 0.000 0.978 89 Q CA 1.783 57.054 55.803 -0.887 0.000 0.844 89 Q CB -0.627 27.538 28.738 -0.954 0.000 0.898 89 Q HN 0.346 nan 8.270 nan 0.000 0.426 90 Q N 1.198 120.230 119.800 -1.281 0.000 2.096 90 Q HA -0.192 4.150 4.340 0.003 0.000 0.204 90 Q C 1.857 177.495 176.000 -0.604 0.000 0.982 90 Q CA 2.049 57.088 55.803 -1.274 0.000 0.850 90 Q CB -0.191 28.107 28.738 -0.734 0.000 0.901 90 Q HN 0.498 nan 8.270 nan 0.000 0.422 91 E N -0.545 119.405 120.200 -0.417 0.000 2.110 91 E HA -0.166 4.185 4.350 0.003 0.000 0.193 91 E C 1.919 178.418 176.600 -0.169 0.000 0.988 91 E CA 1.087 57.354 56.400 -0.222 0.000 0.804 91 E CB -0.131 29.465 29.700 -0.173 0.000 0.745 91 E HN 0.491 nan 8.360 nan 0.000 0.458 92 L N -0.080 121.004 121.223 -0.231 0.000 2.046 92 L HA -0.192 4.149 4.340 0.003 0.000 0.208 92 L C 2.418 179.315 176.870 0.045 0.000 1.077 92 L CA 0.952 55.730 54.840 -0.103 0.000 0.747 92 L CB -0.544 41.446 42.059 -0.116 0.000 0.896 92 L HN 0.341 nan 8.230 nan 0.000 0.432 93 W N 0.558 121.821 121.300 -0.062 0.000 2.338 93 W HA -0.154 4.507 4.660 0.002 0.000 0.304 93 W C 2.412 178.912 176.519 -0.032 0.000 1.212 93 W CA 0.718 58.036 57.345 -0.044 0.000 1.264 93 W CB -1.023 28.412 29.460 -0.043 0.000 1.142 93 W HN 0.279 nan 8.180 nan 0.000 0.512 94 E N 0.064 120.368 120.200 0.172 0.000 2.274 94 E HA -0.069 4.282 4.350 0.003 0.000 0.194 94 E C 0.880 177.512 176.600 0.054 0.000 0.996 94 E CA 0.285 56.742 56.400 0.094 0.000 0.840 94 E CB -0.073 29.655 29.700 0.046 0.000 0.772 94 E HN -0.136 nan 8.360 nan 0.000 0.491 95 S N -0.065 115.660 115.700 0.042 0.000 2.533 95 S HA 0.365 4.837 4.470 0.003 0.000 0.282 95 S C 0.033 174.650 174.600 0.029 0.000 1.304 95 S CA -0.124 58.090 58.200 0.023 0.000 1.063 95 S CB 0.506 63.712 63.200 0.010 0.000 0.881 95 S HN 0.302 nan 8.310 nan 0.000 0.493 96 R N 0.000 120.512 120.500 0.019 0.000 2.786 96 R HA 0.000 4.342 4.340 0.003 0.000 0.208 96 R CA 0.000 56.111 56.100 0.018 0.000 0.921 96 R CB 0.000 30.310 30.300 0.017 0.000 0.687 96 R HN 0.000 nan 8.270 nan 0.000 0.535