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 3hgl_1_A DATA FIRST_RESID 1 DATA SEQUENCE GAVAHANSIV QQLVSEGADI SHTRNXLRNA XNGDAVAFSR VEQNIFRQHF DATA SEQUENCE PNXPXHGISR DSELAIELRG ALRRAVHQ VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 G HA2 0.000 nan 3.960 nan 0.000 0.000 1 G HA3 0.000 3.961 3.960 0.001 0.000 0.000 1 G C 0.000 174.930 174.900 0.049 0.000 0.000 1 G CA 0.000 45.113 45.100 0.021 0.000 0.000 2 A N 0.549 123.397 122.820 0.046 0.000 2.015 2 A HA 0.323 4.644 4.320 0.001 0.000 0.219 2 A C 2.481 180.085 177.584 0.033 0.000 1.163 2 A CA 2.327 54.392 52.037 0.047 0.000 0.646 2 A CB -0.497 18.513 19.000 0.015 0.000 0.806 2 A HN 0.749 nan 8.150 nan 0.000 0.448 3 V N -0.197 119.732 119.914 0.025 0.000 2.307 3 V HA -0.232 3.888 4.120 0.001 0.000 0.245 3 V C 3.060 179.166 176.094 0.021 0.000 1.045 3 V CA 1.921 64.230 62.300 0.015 0.000 1.024 3 V CB -1.239 30.591 31.823 0.012 0.000 0.651 3 V HN 0.591 nan 8.190 nan 0.000 0.449 4 A N -0.756 122.081 122.820 0.028 0.000 1.902 4 A HA -0.296 4.025 4.320 0.001 0.000 0.217 4 A C 2.218 179.832 177.584 0.050 0.000 1.181 4 A CA 2.114 54.164 52.037 0.023 0.000 0.623 4 A CB -0.840 18.165 19.000 0.008 0.000 0.818 4 A HN 0.673 nan 8.150 nan 0.000 0.443 5 H N 0.459 119.491 119.070 -0.063 0.000 2.290 5 H HA -0.064 4.493 4.556 0.001 0.000 0.298 5 H C 2.341 177.580 175.328 -0.148 0.000 1.087 5 H CA 1.872 57.863 56.048 -0.095 0.000 1.291 5 H CB -0.664 29.041 29.762 -0.095 0.000 1.369 5 H HN 0.376 nan 8.280 nan 0.000 0.492 6 A N 1.057 123.859 122.820 -0.030 0.000 1.883 6 A HA -0.218 4.103 4.320 0.001 0.000 0.217 6 A C 2.391 179.928 177.584 -0.077 0.000 1.186 6 A CA 1.742 53.707 52.037 -0.121 0.000 0.624 6 A CB -0.470 18.486 19.000 -0.074 0.000 0.822 6 A HN 0.515 nan 8.150 nan 0.000 0.444 7 N N 0.312 118.995 118.700 -0.029 0.000 2.149 7 N HA -0.100 4.640 4.740 0.001 0.000 0.188 7 N C 1.921 177.413 175.510 -0.031 0.000 1.019 7 N CA 1.583 54.620 53.050 -0.022 0.000 0.857 7 N CB -0.447 38.036 38.487 -0.006 0.000 0.997 7 N HN 0.458 nan 8.380 nan 0.000 0.426 8 S N 0.993 116.678 115.700 -0.025 0.000 2.383 8 S HA 0.063 4.534 4.470 0.001 0.000 0.227 8 S C 2.084 176.636 174.600 -0.080 0.000 1.026 8 S CA 0.417 58.600 58.200 -0.029 0.000 0.981 8 S CB -0.043 63.154 63.200 -0.004 0.000 0.818 8 S HN 0.279 nan 8.310 nan 0.000 0.472 9 I N 1.041 121.501 120.570 -0.183 0.000 2.226 9 I HA -0.139 4.032 4.170 0.001 0.000 0.245 9 I C 2.139 178.157 176.117 -0.165 0.000 1.100 9 I CA 0.826 61.925 61.300 -0.335 0.000 1.374 9 I CB -0.437 37.219 38.000 -0.574 0.000 1.057 9 I HN 0.144 nan 8.210 nan 0.000 0.413 10 V N 0.457 120.310 119.914 -0.101 0.000 2.295 10 V HA -0.282 3.839 4.120 0.001 0.000 0.246 10 V C 2.544 178.629 176.094 -0.015 0.000 1.049 10 V CA 1.660 63.938 62.300 -0.036 0.000 1.024 10 V CB -0.688 31.125 31.823 -0.017 0.000 0.648 10 V HN 0.453 nan 8.190 nan 0.000 0.447 11 Q N -0.270 119.518 119.800 -0.020 0.000 2.096 11 Q HA -0.295 4.046 4.340 0.001 0.000 0.204 11 Q C 2.255 178.258 176.000 0.005 0.000 0.982 11 Q CA 2.162 57.963 55.803 -0.004 0.000 0.850 11 Q CB -0.415 28.320 28.738 -0.005 0.000 0.901 11 Q HN 0.775 nan 8.270 nan 0.000 0.422 12 Q N 0.344 120.143 119.800 -0.002 0.000 2.050 12 Q HA -0.134 4.206 4.340 0.001 0.000 0.202 12 Q C 2.267 178.289 176.000 0.037 0.000 0.980 12 Q CA 0.913 56.730 55.803 0.023 0.000 0.840 12 Q CB -0.043 28.719 28.738 0.040 0.000 0.898 12 Q HN 0.325 nan 8.270 nan 0.000 0.424 13 L N -0.259 120.984 121.223 0.033 0.000 1.989 13 L HA -0.225 4.116 4.340 0.001 0.000 0.211 13 L C 2.455 179.362 176.870 0.063 0.000 1.071 13 L CA 1.122 56.005 54.840 0.072 0.000 0.749 13 L CB -0.547 41.568 42.059 0.094 0.000 0.890 13 L HN 0.153 nan 8.230 nan 0.000 0.431 14 V N -1.066 118.875 119.914 0.044 0.000 2.287 14 V HA -0.331 3.789 4.120 0.001 0.000 0.248 14 V C 2.690 178.803 176.094 0.033 0.000 1.053 14 V CA 2.103 64.425 62.300 0.037 0.000 1.027 14 V CB -0.597 31.241 31.823 0.026 0.000 0.646 14 V HN 0.493 nan 8.190 nan 0.000 0.447 15 S N -0.424 115.293 115.700 0.029 0.000 2.383 15 S HA -0.242 4.228 4.470 0.001 0.000 0.229 15 S C 1.753 176.371 174.600 0.030 0.000 1.030 15 S CA 1.816 60.032 58.200 0.026 0.000 1.002 15 S CB -0.345 62.869 63.200 0.023 0.000 0.829 15 S HN 0.744 nan 8.310 nan 0.000 0.467 16 E N -0.324 119.900 120.200 0.040 0.000 2.494 16 E HA 0.201 4.552 4.350 0.001 0.000 0.193 16 E C 1.051 177.677 176.600 0.043 0.000 1.074 16 E CA 0.277 56.703 56.400 0.043 0.000 0.867 16 E CB -0.133 29.601 29.700 0.056 0.000 0.924 16 E HN 0.657 nan 8.360 nan 0.000 0.502 17 G N 1.299 110.122 108.800 0.039 0.000 2.147 17 G HA2 -0.316 3.644 3.960 0.001 0.000 0.244 17 G HA3 -0.316 3.644 3.960 0.001 0.000 0.244 17 G C 0.310 175.235 174.900 0.042 0.000 1.005 17 G CA 0.104 45.225 45.100 0.034 0.000 0.713 17 G HN 0.447 nan 8.290 nan 0.000 0.515 18 A N -0.185 122.673 122.820 0.062 0.000 2.351 18 A HA 0.553 4.873 4.320 0.001 0.000 0.257 18 A C 0.402 178.032 177.584 0.076 0.000 1.087 18 A CA 0.482 52.569 52.037 0.082 0.000 0.798 18 A CB 0.536 19.615 19.000 0.132 0.000 1.033 18 A HN 0.604 nan 8.150 nan 0.000 0.488 19 D N 2.034 122.480 120.400 0.077 0.000 2.441 19 D HA 0.198 4.838 4.640 0.001 0.000 0.221 19 D C 1.224 177.600 176.300 0.127 0.000 1.156 19 D CA -0.390 53.656 54.000 0.077 0.000 0.896 19 D CB -0.153 40.678 40.800 0.052 0.000 1.028 19 D HN 0.421 nan 8.370 nan 0.000 0.509 20 I N 1.091 121.720 120.570 0.098 0.000 2.700 20 I HA -0.171 4.000 4.170 0.001 0.000 0.261 20 I C 1.660 177.823 176.117 0.077 0.000 1.219 20 I CA 0.864 62.226 61.300 0.103 0.000 1.463 20 I CB -0.447 37.596 38.000 0.070 0.000 1.092 20 I HN 0.239 nan 8.210 nan 0.000 0.452 21 S N 0.494 116.229 115.700 0.060 0.000 2.387 21 S HA -0.267 4.204 4.470 0.001 0.000 0.226 21 S C 2.204 176.835 174.600 0.050 0.000 1.026 21 S CA 1.133 59.350 58.200 0.028 0.000 0.972 21 S CB -1.030 62.179 63.200 0.015 0.000 0.814 21 S HN 0.699 nan 8.310 nan 0.000 0.477 22 H N 1.647 120.720 119.070 0.005 0.000 2.395 22 H HA -0.020 4.537 4.556 0.002 0.000 0.299 22 H C 1.706 177.039 175.328 0.008 0.000 1.070 22 H CA 1.861 57.905 56.048 -0.005 0.000 1.356 22 H CB -0.595 29.166 29.762 -0.002 0.000 1.401 22 H HN 0.472 nan 8.280 nan 0.000 0.524 23 T N 1.081 115.711 114.554 0.126 0.000 2.788 23 T HA -0.091 4.260 4.350 0.001 0.000 0.268 23 T C 2.174 176.911 174.700 0.062 0.000 1.044 23 T CA 1.056 63.244 62.100 0.146 0.000 1.139 23 T CB -0.058 68.980 68.868 0.283 0.000 0.867 23 T HN 0.389 nan 8.240 nan 0.000 0.454 24 R N 1.110 121.630 120.500 0.035 0.000 2.081 24 R HA -0.005 4.336 4.340 0.001 0.000 0.235 24 R C 1.013 177.279 176.300 -0.056 0.000 1.131 24 R CA 0.732 56.840 56.100 0.014 0.000 0.960 24 R CB -0.338 29.962 30.300 0.000 0.000 0.856 24 R HN 0.387 nan 8.270 nan 0.000 0.436 28 R N 0.428 120.902 120.500 -0.043 0.000 2.073 28 R HA -0.117 4.224 4.340 0.001 0.000 0.234 28 R C 1.503 177.761 176.300 -0.069 0.000 1.134 28 R CA 2.178 58.250 56.100 -0.045 0.000 0.952 28 R CB -0.137 30.132 30.300 -0.050 0.000 0.850 28 R HN 0.459 nan 8.270 nan 0.000 0.433 29 N N 0.715 119.343 118.700 -0.121 0.000 2.084 29 N HA -0.086 4.654 4.740 0.001 0.000 0.190 29 N C 0.648 176.097 175.510 -0.102 0.000 1.030 29 N CA 1.274 54.245 53.050 -0.132 0.000 0.849 29 N CB -0.567 37.795 38.487 -0.209 0.000 1.012 29 N HN 0.341 nan 8.380 nan 0.000 0.423 33 G N 1.285 110.071 108.800 -0.022 0.000 2.143 33 G HA2 -0.230 3.731 3.960 0.001 0.000 0.248 33 G HA3 -0.230 3.731 3.960 0.001 0.000 0.248 33 G C -0.519 174.364 174.900 -0.029 0.000 0.991 33 G CA 0.475 45.564 45.100 -0.018 0.000 0.689 33 G HN 0.283 nan 8.290 nan 0.000 0.522 34 D N 0.462 120.834 120.400 -0.046 0.000 2.329 34 D HA 0.578 5.219 4.640 0.001 0.000 0.246 34 D C 1.017 177.275 176.300 -0.070 0.000 1.111 34 D CA 0.555 54.520 54.000 -0.058 0.000 0.941 34 D CB 1.119 41.876 40.800 -0.073 0.000 1.169 34 D HN 0.633 nan 8.370 nan 0.000 0.441 35 A N 0.608 123.387 122.820 -0.068 0.000 2.483 35 A HA 0.405 4.726 4.320 0.001 0.000 0.238 35 A C 0.273 177.784 177.584 -0.121 0.000 1.070 35 A CA -0.247 51.747 52.037 -0.073 0.000 0.770 35 A CB 0.162 19.127 19.000 -0.059 0.000 1.008 35 A HN 0.388 nan 8.150 nan 0.000 0.497 36 V N -1.990 117.840 119.914 -0.141 0.000 3.074 36 V HA 0.944 5.065 4.120 0.001 0.000 0.314 36 V C -0.063 175.896 176.094 -0.225 0.000 1.117 36 V CA -0.326 61.811 62.300 -0.272 0.000 1.014 36 V CB 1.786 33.367 31.823 -0.404 0.000 1.057 36 V HN 1.886 nan 8.190 nan 0.000 0.438 37 A N 1.738 124.363 122.820 -0.325 0.000 3.300 37 A HA 0.699 5.020 4.320 0.001 0.000 0.300 37 A C -0.759 176.741 177.584 -0.140 0.000 1.099 37 A CA -0.345 51.600 52.037 -0.153 0.000 0.846 37 A CB -0.269 18.682 19.000 -0.081 0.000 1.255 37 A HN 0.707 nan 8.150 nan 0.000 0.519 38 F N 1.794 121.719 119.950 -0.042 0.000 2.553 38 F HA 0.282 4.809 4.527 0.000 0.000 0.356 38 F C 1.682 177.497 175.800 0.025 0.000 1.142 38 F CA 1.165 59.148 58.000 -0.029 0.000 1.322 38 F CB 0.813 39.719 39.000 -0.156 0.000 1.126 38 F HN 0.575 nan 8.300 nan 0.000 0.599 39 S N 3.241 119.090 115.700 0.249 0.000 2.606 39 S HA 0.203 4.673 4.470 0.001 0.000 0.257 39 S C 1.318 175.991 174.600 0.121 0.000 1.327 39 S CA -0.651 57.615 58.200 0.109 0.000 0.984 39 S CB 0.707 63.924 63.200 0.027 0.000 0.941 39 S HN 0.688 nan 8.310 nan 0.000 0.576 40 R N -0.107 120.437 120.500 0.074 0.000 2.091 40 R HA -0.070 4.270 4.340 0.001 0.000 0.238 40 R C 2.204 178.555 176.300 0.086 0.000 1.136 40 R CA 1.488 57.631 56.100 0.072 0.000 0.959 40 R CB -1.072 29.256 30.300 0.046 0.000 0.856 40 R HN 0.551 nan 8.270 nan 0.000 0.437 41 V N 1.485 121.450 119.914 0.085 0.000 2.295 41 V HA -0.244 3.877 4.120 0.001 0.000 0.246 41 V C 2.056 178.240 176.094 0.151 0.000 1.049 41 V CA 1.906 64.266 62.300 0.100 0.000 1.024 41 V CB -0.456 31.419 31.823 0.086 0.000 0.648 41 V HN 0.369 nan 8.190 nan 0.000 0.447 42 E N -0.260 120.053 120.200 0.187 0.000 2.051 42 E HA -0.312 4.039 4.350 0.001 0.000 0.192 42 E C 2.274 178.983 176.600 0.183 0.000 0.991 42 E CA 1.527 58.081 56.400 0.256 0.000 0.799 42 E CB -0.201 29.665 29.700 0.278 0.000 0.748 42 E HN 0.645 nan 8.360 nan 0.000 0.449 43 Q N 1.044 120.907 119.800 0.105 0.000 2.061 43 Q HA -0.225 4.115 4.340 0.001 0.000 0.204 43 Q C 2.185 178.248 176.000 0.105 0.000 0.984 43 Q CA 1.540 57.373 55.803 0.049 0.000 0.846 43 Q CB -0.110 28.686 28.738 0.097 0.000 0.902 43 Q HN 0.231 nan 8.270 nan 0.000 0.421 44 N N -0.011 118.756 118.700 0.111 0.000 2.104 44 N HA -0.184 4.557 4.740 0.001 0.000 0.190 44 N C 1.877 177.456 175.510 0.115 0.000 1.024 44 N CA 1.449 54.556 53.050 0.094 0.000 0.853 44 N CB -0.111 38.422 38.487 0.076 0.000 1.008 44 N HN 0.321 nan 8.380 nan 0.000 0.424 45 I N -0.030 120.644 120.570 0.173 0.000 2.163 45 I HA -0.233 3.938 4.170 0.001 0.000 0.240 45 I C 1.839 178.100 176.117 0.239 0.000 1.081 45 I CA 1.032 62.449 61.300 0.194 0.000 1.353 45 I CB -0.455 37.673 38.000 0.212 0.000 1.054 45 I HN 0.054 nan 8.210 nan 0.000 0.407 46 F N 0.922 120.918 119.950 0.076 0.000 2.202 46 F HA -0.187 4.340 4.527 0.000 0.000 0.301 46 F C 2.669 178.563 175.800 0.157 0.000 1.082 46 F CA 1.187 59.269 58.000 0.137 0.000 1.313 46 F CB -0.325 38.568 39.000 -0.179 0.000 1.024 46 F HN -0.085 nan 8.300 nan 0.000 0.495 47 R N -0.034 120.595 120.500 0.215 0.000 2.152 47 R HA -0.169 4.172 4.340 0.001 0.000 0.232 47 R C 2.003 178.322 176.300 0.031 0.000 1.117 47 R CA 1.199 57.375 56.100 0.127 0.000 0.981 47 R CB -0.335 30.014 30.300 0.082 0.000 0.870 47 R HN 0.434 nan 8.270 nan 0.000 0.451 48 Q N -1.047 118.715 119.800 -0.064 0.000 2.230 48 Q HA -0.095 4.246 4.340 0.001 0.000 0.202 48 Q C 1.273 176.997 176.000 -0.460 0.000 0.963 48 Q CA 0.900 56.537 55.803 -0.277 0.000 0.866 48 Q CB 0.250 28.742 28.738 -0.411 0.000 0.931 48 Q HN 0.548 nan 8.270 nan 0.000 0.452 49 H N -2.153 116.838 119.070 -0.132 0.000 2.654 49 H HA 0.136 4.693 4.556 0.001 0.000 0.264 49 H C -0.239 174.695 175.328 -0.658 0.000 0.954 49 H CA 0.387 56.206 56.048 -0.382 0.000 1.199 49 H CB 0.718 30.121 29.762 -0.598 0.000 1.446 49 H HN 0.086 nan 8.280 nan 0.000 0.516 50 F N 2.573 122.555 119.950 0.054 0.000 2.550 50 F HA 0.271 4.799 4.527 0.001 0.000 0.348 50 F C -1.619 174.207 175.800 0.044 0.000 1.219 50 F CA -2.169 55.861 58.000 0.050 0.000 1.203 50 F CB 1.390 40.438 39.000 0.080 0.000 1.436 50 F HN -0.082 nan 8.300 nan 0.000 0.541 51 P HA -0.150 nan 4.420 nan 0.000 0.221 51 P C -0.244 177.121 177.300 0.107 0.000 1.145 51 P CA 1.214 64.361 63.100 0.078 0.000 0.795 51 P CB 0.407 32.123 31.700 0.027 0.000 0.775 57 G N 1.213 110.090 108.800 0.128 0.000 2.553 57 G HA2 -0.260 3.701 3.960 0.001 0.000 0.242 57 G HA3 -0.260 3.701 3.960 0.001 0.000 0.242 57 G C -0.585 174.338 174.900 0.037 0.000 1.277 57 G CA -0.173 44.971 45.100 0.074 0.000 0.910 57 G HN 0.221 nan 8.290 nan 0.000 0.576 58 I N 0.918 121.470 120.570 -0.030 0.000 2.418 58 I HA 0.457 4.628 4.170 0.001 0.000 0.287 58 I C 0.629 176.714 176.117 -0.054 0.000 1.008 58 I CA -0.479 60.740 61.300 -0.134 0.000 1.104 58 I CB 1.874 39.666 38.000 -0.347 0.000 1.264 58 I HN 0.631 nan 8.210 nan 0.000 0.438 59 S N 5.266 120.960 115.700 -0.009 0.000 2.549 59 S HA 0.124 4.595 4.470 0.001 0.000 0.279 59 S C 1.491 176.097 174.600 0.010 0.000 1.321 59 S CA -0.430 57.780 58.200 0.016 0.000 1.054 59 S CB 0.558 63.780 63.200 0.036 0.000 0.899 59 S HN 0.770 nan 8.310 nan 0.000 0.497 60 R N 2.743 123.249 120.500 0.011 0.000 2.237 60 R HA 0.022 4.363 4.340 0.001 0.000 0.219 60 R C 0.071 176.384 176.300 0.021 0.000 1.080 60 R CA 1.323 57.430 56.100 0.012 0.000 0.995 60 R CB -0.244 30.061 30.300 0.008 0.000 0.875 60 R HN 0.493 nan 8.270 nan 0.000 0.462 61 D N 0.860 121.275 120.400 0.025 0.000 2.349 61 D HA -0.012 4.629 4.640 0.001 0.000 0.214 61 D C 0.000 176.324 176.300 0.039 0.000 1.063 61 D CA 0.294 54.310 54.000 0.028 0.000 0.847 61 D CB 0.459 41.273 40.800 0.024 0.000 0.933 61 D HN 0.155 nan 8.370 nan 0.000 0.513 62 S N 1.032 116.765 115.700 0.054 0.000 2.525 62 S HA -0.065 4.406 4.470 0.001 0.000 0.285 62 S C 1.329 175.977 174.600 0.079 0.000 1.283 62 S CA -0.217 58.034 58.200 0.085 0.000 1.072 62 S CB 1.253 64.542 63.200 0.148 0.000 0.867 62 S HN 0.109 nan 8.310 nan 0.000 0.492 63 E N 3.029 123.266 120.200 0.061 0.000 2.110 63 E HA -0.167 4.184 4.350 0.001 0.000 0.193 63 E C 1.721 178.346 176.600 0.042 0.000 0.988 63 E CA 1.179 57.605 56.400 0.043 0.000 0.804 63 E CB -0.086 29.631 29.700 0.029 0.000 0.745 63 E HN 0.767 nan 8.360 nan 0.000 0.458 64 L N 0.700 121.952 121.223 0.048 0.000 2.056 64 L HA -0.052 4.289 4.340 0.001 0.000 0.207 64 L C 2.232 179.167 176.870 0.109 0.000 1.078 64 L CA 2.118 56.956 54.840 -0.004 0.000 0.749 64 L CB -0.741 41.224 42.059 -0.157 0.000 0.901 64 L HN 0.121 nan 8.230 nan 0.000 0.433 65 A N -0.159 122.806 122.820 0.242 0.000 1.908 65 A HA -0.203 4.118 4.320 0.001 0.000 0.218 65 A C 2.285 179.928 177.584 0.099 0.000 1.181 65 A CA 2.172 54.327 52.037 0.196 0.000 0.627 65 A CB -0.918 18.134 19.000 0.088 0.000 0.818 65 A HN 0.513 nan 8.150 nan 0.000 0.445 66 I N -0.391 120.222 120.570 0.071 0.000 2.163 66 I HA -0.234 3.936 4.170 0.001 0.000 0.243 66 I C 2.460 178.601 176.117 0.040 0.000 1.085 66 I CA 1.396 62.724 61.300 0.047 0.000 1.347 66 I CB -0.365 37.657 38.000 0.037 0.000 1.044 66 I HN 0.295 nan 8.210 nan 0.000 0.408 67 E N 0.406 120.625 120.200 0.032 0.000 2.106 67 E HA -0.201 4.149 4.350 0.001 0.000 0.192 67 E C 2.087 178.696 176.600 0.015 0.000 0.984 67 E CA 0.996 57.406 56.400 0.016 0.000 0.806 67 E CB -0.408 29.292 29.700 0.001 0.000 0.750 67 E HN 0.320 nan 8.360 nan 0.000 0.458 68 L N 1.487 122.723 121.223 0.021 0.000 2.046 68 L HA -0.117 4.224 4.340 0.001 0.000 0.208 68 L C 2.474 179.375 176.870 0.051 0.000 1.077 68 L CA 1.698 56.551 54.840 0.022 0.000 0.747 68 L CB -0.417 41.675 42.059 0.056 0.000 0.896 68 L HN -0.034 nan 8.230 nan 0.000 0.432 69 R N -0.741 119.797 120.500 0.063 0.000 2.091 69 R HA -0.143 4.198 4.340 0.001 0.000 0.238 69 R C 2.138 178.468 176.300 0.050 0.000 1.136 69 R CA 1.579 57.716 56.100 0.061 0.000 0.959 69 R CB -0.790 29.541 30.300 0.052 0.000 0.856 69 R HN 0.522 nan 8.270 nan 0.000 0.437 70 G N -0.230 108.595 108.800 0.042 0.000 2.402 70 G HA2 -0.223 3.738 3.960 0.001 0.000 0.216 70 G HA3 -0.223 3.738 3.960 0.001 0.000 0.216 70 G C 1.527 176.452 174.900 0.041 0.000 1.162 70 G CA 0.651 45.776 45.100 0.041 0.000 0.777 70 G HN 0.482 nan 8.290 nan 0.000 0.539 71 A N 0.522 123.360 122.820 0.030 0.000 1.933 71 A HA 0.105 4.425 4.320 0.001 0.000 0.218 71 A C 2.427 180.028 177.584 0.028 0.000 1.175 71 A CA 1.193 53.244 52.037 0.023 0.000 0.628 71 A CB -0.380 18.622 19.000 0.004 0.000 0.814 71 A HN 0.354 nan 8.150 nan 0.000 0.444 72 L N -1.240 120.004 121.223 0.035 0.000 2.056 72 L HA -0.151 4.189 4.340 0.001 0.000 0.207 72 L C 2.795 179.678 176.870 0.022 0.000 1.078 72 L CA 1.638 56.500 54.840 0.036 0.000 0.749 72 L CB -0.439 41.657 42.059 0.060 0.000 0.901 72 L HN 0.474 nan 8.230 nan 0.000 0.433 73 R N 0.375 120.900 120.500 0.042 0.000 2.073 73 R HA -0.169 4.172 4.340 0.001 0.000 0.234 73 R C 2.467 178.840 176.300 0.120 0.000 1.134 73 R CA 1.518 57.660 56.100 0.069 0.000 0.952 73 R CB -0.080 30.293 30.300 0.122 0.000 0.850 73 R HN 0.248 nan 8.270 nan 0.000 0.433 74 R N -0.207 120.359 120.500 0.110 0.000 2.092 74 R HA -0.063 4.278 4.340 0.001 0.000 0.231 74 R C 2.346 178.691 176.300 0.076 0.000 1.119 74 R CA 1.220 57.389 56.100 0.116 0.000 0.970 74 R CB -0.294 30.049 30.300 0.072 0.000 0.864 74 R HN 0.288 nan 8.270 nan 0.000 0.440 75 A N 0.724 123.565 122.820 0.036 0.000 1.877 75 A HA -0.128 4.193 4.320 0.001 0.000 0.216 75 A C 2.343 179.921 177.584 -0.010 0.000 1.186 75 A CA 1.460 53.507 52.037 0.017 0.000 0.620 75 A CB -0.591 18.416 19.000 0.012 0.000 0.822 75 A HN 0.115 nan 8.150 nan 0.000 0.443 76 V N -0.201 119.672 119.914 -0.069 0.000 2.343 76 V HA -0.251 3.870 4.120 0.001 0.000 0.247 76 V C 2.468 178.459 176.094 -0.173 0.000 1.051 76 V CA 2.149 64.356 62.300 -0.155 0.000 1.036 76 V CB -1.007 30.649 31.823 -0.278 0.000 0.654 76 V HN 0.649 nan 8.190 nan 0.000 0.451 77 H N -0.276 118.805 119.070 0.018 0.000 2.343 77 H HA 0.076 4.632 4.556 0.001 0.000 0.303 77 H C 1.560 176.895 175.328 0.013 0.000 1.068 77 H CA 0.427 56.483 56.048 0.014 0.000 1.359 77 H CB -0.212 29.557 29.762 0.013 0.000 1.402 77 H HN 0.537 nan 8.280 nan 0.000 0.515 78 Q N 0.000 119.877 119.800 0.128 0.000 2.315 78 Q HA 0.000 4.341 4.340 0.001 0.000 0.214 78 Q CA 0.000 55.848 55.803 0.074 0.000 1.022 78 Q CB 0.000 28.769 28.738 0.052 0.000 1.108 78 Q HN 0.000 nan 8.270 nan 0.000 0.481