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 3ixe_1_B DATA FIRST_RESID -1 DATA SEQUENCE NLYFQGSANA VCQRCQARFS PAERIVNSNG ELYHEHCFVC AQCFRPFPEG DATA SEQUENCE LFYEFEGRKY CEHDFQMLFA 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 N HA 0.000 nan 4.740 nan 0.000 0.000 -1 N C 0.000 175.418 175.510 -0.153 0.000 0.000 -1 N CA 0.000 53.012 53.050 -0.063 0.000 0.000 -1 N CB 0.000 38.499 38.487 0.019 0.000 0.000 0 L N 2.321 123.348 121.223 -0.326 0.000 2.872 0 L HA 0.333 4.673 4.340 -0.000 0.000 0.245 0 L C -0.707 175.785 176.870 -0.631 0.000 1.211 0 L CA -0.133 54.424 54.840 -0.471 0.000 1.013 0 L CB -0.221 41.537 42.059 -0.501 0.000 1.326 0 L HN 0.395 nan 8.230 nan 0.000 0.525 1 Y N -1.097 119.121 120.300 -0.138 0.000 2.360 1 Y HA 0.386 4.936 4.550 -0.000 0.000 0.337 1 Y C 0.389 176.230 175.900 -0.099 0.000 1.039 1 Y CA -1.369 56.660 58.100 -0.120 0.000 1.109 1 Y CB 0.786 39.229 38.460 -0.028 0.000 1.201 1 Y HN -0.157 nan 8.280 nan 0.000 0.458 2 F N 2.605 122.651 119.950 0.161 0.000 2.628 2 F HA 0.069 4.597 4.527 0.001 0.000 0.362 2 F C 0.430 176.279 175.800 0.082 0.000 1.148 2 F CA 0.178 58.231 58.000 0.088 0.000 1.352 2 F CB 0.400 39.441 39.000 0.068 0.000 1.081 2 F HN 0.319 nan 8.300 nan 0.000 0.605 3 Q N 1.723 121.689 119.800 0.277 0.000 2.356 3 Q HA 0.490 4.830 4.340 -0.000 0.000 0.270 3 Q C 0.000 176.068 176.000 0.112 0.000 1.058 3 Q CA -0.687 55.209 55.803 0.155 0.000 0.802 3 Q CB 2.148 30.952 28.738 0.111 0.000 1.303 3 Q HN 0.813 nan 8.270 nan 0.000 0.444 4 G N 0.117 108.960 108.800 0.073 0.000 2.412 4 G HA2 0.441 4.401 3.960 -0.000 0.000 0.318 4 G HA3 0.441 4.401 3.960 -0.000 0.000 0.318 4 G C 0.262 175.183 174.900 0.035 0.000 1.146 4 G CA -0.437 44.688 45.100 0.041 0.000 0.882 4 G HN 0.598 nan 8.290 nan 0.000 0.501 5 S N -0.723 114.991 115.700 0.024 0.000 2.893 5 S HA 0.490 4.960 4.470 -0.000 0.000 0.258 5 S C 0.889 175.498 174.600 0.014 0.000 1.034 5 S CA 0.384 58.597 58.200 0.022 0.000 1.167 5 S CB 0.239 63.454 63.200 0.024 0.000 1.137 5 S HN 1.199 nan 8.310 nan 0.000 0.650 6 A N 2.344 125.170 122.820 0.009 0.000 2.540 6 A HA 0.351 4.671 4.320 -0.000 0.000 0.239 6 A C 0.279 177.869 177.584 0.011 0.000 1.061 6 A CA 0.116 52.156 52.037 0.005 0.000 0.758 6 A CB -0.113 18.886 19.000 -0.001 0.000 0.991 6 A HN 0.617 nan 8.150 nan 0.000 0.502 7 N N 0.538 119.245 118.700 0.011 0.000 2.370 7 N HA 0.504 5.243 4.740 -0.000 0.000 0.303 7 N C -0.189 175.342 175.510 0.034 0.000 1.103 7 N CA -0.400 52.665 53.050 0.026 0.000 0.848 7 N CB 1.875 40.377 38.487 0.025 0.000 1.235 7 N HN 0.822 nan 8.380 nan 0.000 0.496 8 A N 1.268 124.137 122.820 0.082 0.000 2.520 8 A HA 0.335 4.655 4.320 -0.000 0.000 0.245 8 A C 0.347 178.010 177.584 0.131 0.000 1.072 8 A CA -0.128 51.997 52.037 0.146 0.000 0.761 8 A CB -0.205 18.921 19.000 0.209 0.000 1.004 8 A HN 0.450 nan 8.150 nan 0.000 0.499 9 V N 0.309 120.227 119.914 0.007 0.000 3.074 9 V HA 0.652 4.772 4.120 -0.000 0.000 0.314 9 V C 0.314 176.202 176.094 -0.344 0.000 1.117 9 V CA -1.188 60.925 62.300 -0.313 0.000 1.014 9 V CB 0.844 32.539 31.823 -0.213 0.000 1.057 9 V HN 1.205 nan 8.190 nan 0.000 0.438 10 C N 2.175 121.078 119.300 -0.661 0.000 2.629 10 C HA 0.270 4.730 4.460 -0.000 0.000 0.410 10 C C 1.938 176.784 174.990 -0.239 0.000 1.339 10 C CA 0.647 59.416 59.018 -0.415 0.000 1.810 10 C CB 0.186 27.643 27.740 -0.472 0.000 2.549 10 C HN 1.146 nan 8.230 nan 0.000 0.589 11 Q N 3.402 122.995 119.800 -0.344 0.000 2.112 11 Q HA -0.190 4.150 4.340 -0.000 0.000 0.206 11 Q C 2.449 178.396 176.000 -0.088 0.000 0.987 11 Q CA 2.320 57.933 55.803 -0.317 0.000 0.858 11 Q CB -0.207 28.108 28.738 -0.705 0.000 0.905 11 Q HN 0.873 nan 8.270 nan 0.000 0.420 12 R N -1.046 119.480 120.500 0.045 0.000 2.062 12 R HA -0.037 4.303 4.340 -0.000 0.000 0.226 12 R C 2.120 178.468 176.300 0.080 0.000 1.125 12 R CA 1.528 57.723 56.100 0.159 0.000 0.966 12 R CB -0.212 30.261 30.300 0.288 0.000 0.861 12 R HN 0.602 nan 8.270 nan 0.000 0.433 13 C N -0.709 118.629 119.300 0.064 0.000 3.228 13 C HA 0.367 4.827 4.460 -0.000 0.000 0.290 13 C C 0.591 175.584 174.990 0.006 0.000 1.301 13 C CA -0.448 58.599 59.018 0.049 0.000 1.703 13 C CB 1.036 28.828 27.740 0.086 0.000 2.141 13 C HN 0.534 nan 8.230 nan 0.000 0.656 14 Q N -0.101 119.675 119.800 -0.040 0.000 2.362 14 Q HA -0.204 4.136 4.340 -0.000 0.000 0.220 14 Q C 0.532 176.478 176.000 -0.089 0.000 0.713 14 Q CA 1.386 57.144 55.803 -0.075 0.000 1.345 14 Q CB -2.188 26.522 28.738 -0.046 0.000 1.570 14 Q HN 1.052 nan 8.270 nan 0.000 0.701 15 A N 0.878 123.664 122.820 -0.056 0.000 2.304 15 A HA 0.544 4.864 4.320 -0.000 0.000 0.271 15 A C 0.606 178.074 177.584 -0.192 0.000 1.091 15 A CA -0.255 51.756 52.037 -0.043 0.000 0.812 15 A CB 0.518 19.538 19.000 0.034 0.000 1.056 15 A HN 0.255 nan 8.150 nan 0.000 0.489 16 R N -0.762 119.640 120.500 -0.164 0.000 2.738 16 R HA 0.424 4.764 4.340 -0.000 0.000 0.275 16 R C -1.264 174.876 176.300 -0.266 0.000 1.121 16 R CA 0.087 56.038 56.100 -0.250 0.000 1.207 16 R CB 0.251 30.509 30.300 -0.070 0.000 1.141 16 R HN 0.574 nan 8.270 nan 0.000 0.571 17 F N -0.108 119.889 119.950 0.077 0.000 2.443 17 F HA 0.232 4.758 4.527 -0.001 0.000 0.335 17 F C 0.550 176.396 175.800 0.077 0.000 1.104 17 F CA -0.826 57.231 58.000 0.095 0.000 1.013 17 F CB 1.629 40.623 39.000 -0.009 0.000 1.136 17 F HN 0.441 nan 8.300 nan 0.000 0.470 18 S N 2.234 118.101 115.700 0.280 0.000 2.576 18 S HA 0.250 4.720 4.470 -0.000 0.000 0.276 18 S C -2.006 172.679 174.600 0.142 0.000 1.339 18 S CA -1.013 57.286 58.200 0.165 0.000 1.039 18 S CB 1.068 64.345 63.200 0.128 0.000 0.902 18 S HN 0.421 nan 8.310 nan 0.000 0.516 19 P HA 0.042 nan 4.420 nan 0.000 0.225 19 P C 1.078 178.404 177.300 0.044 0.000 1.148 19 P CA 1.160 64.295 63.100 0.059 0.000 0.779 19 P CB -0.101 31.625 31.700 0.043 0.000 0.780 20 A N -0.260 122.593 122.820 0.055 0.000 2.081 20 A HA -0.005 4.315 4.320 -0.000 0.000 0.214 20 A C 1.081 178.693 177.584 0.046 0.000 1.158 20 A CA 0.093 52.156 52.037 0.043 0.000 0.724 20 A CB -0.632 18.393 19.000 0.043 0.000 0.826 20 A HN 0.319 nan 8.150 nan 0.000 0.463 21 E N -0.040 120.203 120.200 0.073 0.000 2.313 21 E HA 0.427 4.777 4.350 -0.000 0.000 0.272 21 E C -0.320 176.295 176.600 0.024 0.000 1.038 21 E CA -0.895 55.556 56.400 0.084 0.000 0.863 21 E CB 0.862 30.665 29.700 0.173 0.000 1.060 21 E HN 0.225 nan 8.360 nan 0.000 0.402 22 R N 2.705 123.215 120.500 0.017 0.000 2.298 22 R HA 0.252 4.592 4.340 -0.000 0.000 0.310 22 R C -0.522 175.725 176.300 -0.088 0.000 1.068 22 R CA -0.245 55.831 56.100 -0.039 0.000 0.957 22 R CB 0.428 30.721 30.300 -0.011 0.000 1.003 22 R HN 0.565 nan 8.270 nan 0.000 0.454 23 I N 5.014 125.447 120.570 -0.228 0.000 2.325 23 I HA 0.133 4.303 4.170 -0.000 0.000 0.291 23 I C -0.138 175.845 176.117 -0.225 0.000 1.019 23 I CA -0.785 60.283 61.300 -0.386 0.000 1.302 23 I CB 1.637 39.170 38.000 -0.778 0.000 1.401 23 I HN 0.287 nan 8.210 nan 0.000 0.485 24 V N 6.448 126.281 119.914 -0.134 0.000 2.508 24 V HA 0.068 4.188 4.120 -0.000 0.000 0.281 24 V C 0.430 176.428 176.094 -0.160 0.000 1.041 24 V CA -0.228 61.986 62.300 -0.144 0.000 1.016 24 V CB 0.723 32.448 31.823 -0.162 0.000 0.984 24 V HN 0.674 nan 8.190 nan 0.000 0.478 25 N N 3.375 121.966 118.700 -0.181 0.000 2.444 25 N HA 0.236 4.976 4.740 -0.000 0.000 0.262 25 N C -0.850 174.560 175.510 -0.167 0.000 0.974 25 N CA 0.028 52.993 53.050 -0.142 0.000 0.933 25 N CB 1.735 40.153 38.487 -0.115 0.000 1.137 25 N HN 0.629 nan 8.380 nan 0.000 0.498 26 S N 3.708 119.338 115.700 -0.116 0.000 2.718 26 S HA 0.295 4.765 4.470 -0.000 0.000 0.294 26 S C -0.518 174.128 174.600 0.077 0.000 1.157 26 S CA -0.507 57.646 58.200 -0.079 0.000 1.121 26 S CB -0.377 62.661 63.200 -0.271 0.000 1.015 26 S HN 0.622 nan 8.310 nan 0.000 0.479 27 N N 3.396 122.132 118.700 0.059 0.000 2.725 27 N HA -0.198 4.542 4.740 -0.000 0.000 0.251 27 N C 0.852 176.386 175.510 0.040 0.000 1.031 27 N CA 1.290 54.378 53.050 0.063 0.000 0.720 27 N CB -1.502 37.050 38.487 0.109 0.000 0.930 27 N HN 1.397 nan 8.380 nan 0.000 0.543 28 G N -0.900 107.903 108.800 0.006 0.000 2.176 28 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.253 28 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.253 28 G C -0.213 174.663 174.900 -0.040 0.000 0.979 28 G CA 0.613 45.703 45.100 -0.017 0.000 0.641 28 G HN 0.569 nan 8.290 nan 0.000 0.530 29 E N -0.172 120.008 120.200 -0.034 0.000 2.179 29 E HA 0.630 4.980 4.350 -0.000 0.000 0.275 29 E C -0.410 176.048 176.600 -0.237 0.000 0.945 29 E CA -0.895 55.424 56.400 -0.136 0.000 0.792 29 E CB 1.594 31.236 29.700 -0.098 0.000 1.125 29 E HN 0.172 nan 8.360 nan 0.000 0.397 30 L N 3.099 124.122 121.223 -0.334 0.000 2.307 30 L HA 0.399 4.739 4.340 -0.000 0.000 0.282 30 L C -0.943 175.709 176.870 -0.363 0.000 1.051 30 L CA -0.246 54.445 54.840 -0.247 0.000 0.804 30 L CB 0.147 42.141 42.059 -0.108 0.000 1.197 30 L HN 0.475 nan 8.230 nan 0.000 0.431 31 Y N -0.007 120.302 120.300 0.016 0.000 2.492 31 Y HA 0.409 4.958 4.550 -0.001 0.000 0.346 31 Y C -0.101 175.863 175.900 0.107 0.000 0.997 31 Y CA -0.929 57.212 58.100 0.068 0.000 1.025 31 Y CB 1.305 39.805 38.460 0.068 0.000 1.263 31 Y HN 0.513 nan 8.280 nan 0.000 0.454 32 H N 1.154 120.448 119.070 0.373 0.000 2.972 32 H HA -0.001 4.555 4.556 0.000 0.000 0.343 32 H C 0.832 176.189 175.328 0.049 0.000 1.054 32 H CA 0.572 56.709 56.048 0.147 0.000 1.412 32 H CB 0.914 30.509 29.762 -0.278 0.000 1.385 32 H HN 0.781 nan 8.280 nan 0.000 0.600 33 E N 1.307 121.626 120.200 0.198 0.000 2.097 33 E HA -0.262 4.088 4.350 -0.000 0.000 0.196 33 E C 1.677 178.359 176.600 0.137 0.000 1.000 33 E CA 1.457 57.956 56.400 0.164 0.000 0.804 33 E CB -0.074 29.721 29.700 0.158 0.000 0.740 33 E HN 0.760 nan 8.360 nan 0.000 0.454 34 H N -1.385 117.775 119.070 0.149 0.000 2.556 34 H HA 0.085 4.641 4.556 0.000 0.000 0.268 34 H C 1.388 176.757 175.328 0.069 0.000 0.996 34 H CA 0.548 56.637 56.048 0.068 0.000 1.157 34 H CB -0.158 29.615 29.762 0.018 0.000 1.355 34 H HN 0.170 nan 8.280 nan 0.000 0.597 35 C N -0.003 119.227 119.300 -0.117 0.000 2.791 35 C HA 0.136 4.596 4.460 -0.000 0.000 0.288 35 C C 1.013 176.019 174.990 0.028 0.000 1.271 35 C CA -0.482 58.541 59.018 0.009 0.000 1.726 35 C CB -1.053 26.748 27.740 0.101 0.000 2.145 35 C HN 0.456 nan 8.230 nan 0.000 0.572 36 F N 3.656 123.507 119.950 -0.166 0.000 2.626 36 F HA 0.462 4.988 4.527 -0.001 0.000 0.353 36 F C 0.219 175.787 175.800 -0.386 0.000 1.230 36 F CA -0.469 57.331 58.000 -0.334 0.000 1.298 36 F CB -0.273 38.564 39.000 -0.272 0.000 1.670 36 F HN 0.108 nan 8.300 nan 0.000 0.633 37 V N 0.271 119.775 119.914 -0.683 0.000 3.181 37 V HA 0.451 4.571 4.120 -0.000 0.000 0.308 37 V C -0.348 175.245 176.094 -0.836 0.000 1.214 37 V CA -1.701 60.033 62.300 -0.943 0.000 1.053 37 V CB 0.853 32.474 31.823 -0.336 0.000 1.069 37 V HN 0.299 nan 8.190 nan 0.000 0.441 38 C N 1.981 120.851 119.300 -0.717 0.000 2.653 38 C HA 0.608 5.068 4.460 -0.000 0.000 0.421 38 C C 2.062 177.027 174.990 -0.041 0.000 1.334 38 C CA 0.454 59.406 59.018 -0.111 0.000 1.885 38 C CB 0.052 27.830 27.740 0.064 0.000 2.645 38 C HN 1.479 nan 8.230 nan 0.000 0.601 39 A N 3.364 126.120 122.820 -0.106 0.000 2.015 39 A HA -0.126 4.194 4.320 -0.000 0.000 0.219 39 A C 2.121 179.748 177.584 0.072 0.000 1.163 39 A CA 1.892 53.910 52.037 -0.030 0.000 0.646 39 A CB -0.460 18.375 19.000 -0.275 0.000 0.806 39 A HN 0.960 nan 8.150 nan 0.000 0.448 40 Q N -0.509 119.337 119.800 0.077 0.000 2.089 40 Q HA -0.074 4.265 4.340 -0.000 0.000 0.195 40 Q C 2.022 177.775 176.000 -0.412 0.000 0.963 40 Q CA 2.051 57.861 55.803 0.011 0.000 0.834 40 Q CB -0.330 28.555 28.738 0.244 0.000 0.906 40 Q HN 0.813 nan 8.270 nan 0.000 0.452 41 C N -2.192 116.905 119.300 -0.337 0.000 3.065 41 C HA 0.441 4.901 4.460 -0.000 0.000 0.285 41 C C 0.339 175.070 174.990 -0.432 0.000 1.257 41 C CA -0.345 58.425 59.018 -0.413 0.000 1.691 41 C CB -0.844 26.820 27.740 -0.126 0.000 2.089 41 C HN 0.497 nan 8.230 nan 0.000 0.630 42 F N -0.223 119.713 119.950 -0.024 0.000 2.914 42 F HA -0.137 4.390 4.527 -0.001 0.000 0.304 42 F C 0.609 176.340 175.800 -0.114 0.000 0.712 42 F CA 0.518 58.477 58.000 -0.068 0.000 1.211 42 F CB -2.258 36.727 39.000 -0.024 0.000 1.515 42 F HN 0.327 nan 8.300 nan 0.000 0.350 43 R N 0.469 120.950 120.500 -0.031 0.000 2.500 43 R HA 0.543 4.883 4.340 -0.000 0.000 0.277 43 R C -2.243 173.905 176.300 -0.253 0.000 1.026 43 R CA -2.538 53.515 56.100 -0.079 0.000 1.058 43 R CB -0.150 30.122 30.300 -0.047 0.000 1.078 43 R HN -0.127 nan 8.270 nan 0.000 0.509 44 P HA 0.001 nan 4.420 nan 0.000 0.267 44 P C -0.510 176.651 177.300 -0.231 0.000 1.200 44 P CA 0.167 63.105 63.100 -0.270 0.000 0.772 44 P CB 0.198 31.861 31.700 -0.060 0.000 0.855 45 F N 3.216 123.151 119.950 -0.026 0.000 2.506 45 F HA 0.196 4.723 4.527 0.001 0.000 0.371 45 F C -1.466 174.368 175.800 0.057 0.000 1.078 45 F CA -1.903 56.104 58.000 0.013 0.000 1.195 45 F CB -0.893 38.108 39.000 0.000 0.000 1.099 45 F HN 0.180 nan 8.300 nan 0.000 0.548 46 P HA 0.002 nan 4.420 nan 0.000 0.263 46 P C 0.071 177.466 177.300 0.159 0.000 1.195 46 P CA 0.414 63.608 63.100 0.156 0.000 0.762 46 P CB 0.410 32.186 31.700 0.127 0.000 0.799 47 E N 2.506 122.782 120.200 0.127 0.000 3.253 47 E HA -0.283 4.067 4.350 -0.000 0.000 0.284 47 E C 1.115 177.790 176.600 0.126 0.000 0.958 47 E CA 1.526 57.989 56.400 0.104 0.000 0.917 47 E CB -2.291 27.452 29.700 0.071 0.000 1.466 47 E HN 0.939 nan 8.360 nan 0.000 0.455 48 G N -0.117 108.806 108.800 0.205 0.000 2.184 48 G HA2 -0.343 3.617 3.960 -0.000 0.000 0.264 48 G HA3 -0.343 3.617 3.960 -0.000 0.000 0.264 48 G C 0.116 175.120 174.900 0.173 0.000 0.975 48 G CA 0.411 45.677 45.100 0.276 0.000 0.642 48 G HN 0.366 nan 8.290 nan 0.000 0.536 49 L N 1.824 123.092 121.223 0.074 0.000 2.313 49 L HA 0.735 5.075 4.340 -0.000 0.000 0.282 49 L C 0.115 176.859 176.870 -0.211 0.000 1.092 49 L CA -0.996 53.765 54.840 -0.132 0.000 0.831 49 L CB -0.070 41.940 42.059 -0.081 0.000 1.159 49 L HN 0.432 nan 8.230 nan 0.000 0.442 50 F N 3.287 122.877 119.950 -0.600 0.000 2.613 50 F HA 0.671 5.198 4.527 -0.001 0.000 0.314 50 F C -1.750 173.716 175.800 -0.557 0.000 1.075 50 F CA -1.259 56.298 58.000 -0.738 0.000 0.945 50 F CB 1.074 39.064 39.000 -1.683 0.000 1.310 50 F HN 0.301 nan 8.300 nan 0.000 0.467 51 Y N 0.761 120.988 120.300 -0.122 0.000 2.376 51 Y HA 0.381 4.931 4.550 -0.001 0.000 0.340 51 Y C -0.177 175.787 175.900 0.107 0.000 0.965 51 Y CA -0.969 56.972 58.100 -0.266 0.000 1.078 51 Y CB 1.734 39.679 38.460 -0.859 0.000 1.193 51 Y HN 0.510 nan 8.280 nan 0.000 0.452 52 E N 3.654 124.000 120.200 0.243 0.000 2.229 52 E HA 0.181 4.531 4.350 -0.000 0.000 0.283 52 E C -1.518 175.336 176.600 0.423 0.000 1.030 52 E CA -0.240 56.357 56.400 0.328 0.000 0.836 52 E CB 1.530 31.369 29.700 0.231 0.000 1.068 52 E HN 0.462 nan 8.360 nan 0.000 0.401 53 F N 1.767 121.913 119.950 0.328 0.000 2.562 53 F HA 0.134 4.662 4.527 0.001 0.000 0.319 53 F C -0.036 175.832 175.800 0.114 0.000 1.154 53 F CA -0.766 57.362 58.000 0.212 0.000 0.931 53 F CB 0.919 39.999 39.000 0.135 0.000 1.198 53 F HN 0.502 nan 8.300 nan 0.000 0.444 54 E N 4.076 123.942 120.200 -0.556 0.000 2.269 54 E HA -0.241 4.109 4.350 -0.000 0.000 0.223 54 E C 1.094 177.625 176.600 -0.115 0.000 1.244 54 E CA 0.912 57.059 56.400 -0.422 0.000 0.713 54 E CB -1.353 27.973 29.700 -0.624 0.000 1.178 54 E HN 1.307 nan 8.360 nan 0.000 0.370 55 G N -0.122 108.664 108.800 -0.023 0.000 2.184 55 G HA2 -0.374 3.586 3.960 -0.000 0.000 0.264 55 G HA3 -0.374 3.586 3.960 -0.000 0.000 0.264 55 G C 0.248 175.187 174.900 0.065 0.000 0.975 55 G CA 0.722 45.841 45.100 0.032 0.000 0.642 55 G HN 0.343 nan 8.290 nan 0.000 0.536 56 R N -0.251 120.310 120.500 0.101 0.000 2.778 56 R HA 0.644 4.984 4.340 -0.000 0.000 0.277 56 R C -0.298 175.992 176.300 -0.017 0.000 0.977 56 R CA -0.855 55.256 56.100 0.019 0.000 0.950 56 R CB 1.407 31.698 30.300 -0.015 0.000 1.165 56 R HN 0.128 nan 8.270 nan 0.000 0.474 57 K N 1.879 122.157 120.400 -0.203 0.000 2.182 57 K HA 0.392 4.712 4.320 -0.000 0.000 0.262 57 K C -1.288 175.212 176.600 -0.166 0.000 0.957 57 K CA -0.467 55.767 56.287 -0.088 0.000 0.842 57 K CB 1.375 33.736 32.500 -0.232 0.000 1.099 57 K HN 0.401 nan 8.250 nan 0.000 0.438 58 Y N 0.208 120.746 120.300 0.396 0.000 2.512 58 Y HA 0.235 4.784 4.550 -0.001 0.000 0.348 58 Y C 0.432 176.625 175.900 0.489 0.000 0.990 58 Y CA -1.160 57.221 58.100 0.469 0.000 1.033 58 Y CB 1.118 39.882 38.460 0.507 0.000 1.259 58 Y HN 0.702 nan 8.280 nan 0.000 0.461 59 C N -0.192 119.500 119.300 0.654 0.000 2.649 59 C HA 0.232 4.692 4.460 -0.000 0.000 0.377 59 C C 1.860 177.132 174.990 0.469 0.000 1.321 59 C CA -0.344 59.006 59.018 0.552 0.000 2.368 59 C CB 0.747 28.749 27.740 0.436 0.000 2.597 59 C HN 1.103 nan 8.230 nan 0.000 0.678 60 E N -0.022 120.427 120.200 0.416 0.000 2.070 60 E HA -0.302 4.048 4.350 -0.000 0.000 0.197 60 E C 1.939 178.646 176.600 0.179 0.000 1.004 60 E CA 2.313 58.899 56.400 0.309 0.000 0.805 60 E CB -0.347 29.540 29.700 0.311 0.000 0.744 60 E HN 0.955 nan 8.360 nan 0.000 0.451 61 H N 0.589 119.730 119.070 0.119 0.000 2.265 61 H HA -0.157 4.399 4.556 0.000 0.000 0.295 61 H C 1.713 177.044 175.328 0.006 0.000 1.084 61 H CA 2.443 58.519 56.048 0.046 0.000 1.261 61 H CB -0.151 29.637 29.762 0.043 0.000 1.360 61 H HN 0.203 nan 8.280 nan 0.000 0.487 62 D N -0.575 119.861 120.400 0.059 0.000 2.144 62 D HA -0.155 4.485 4.640 -0.000 0.000 0.200 62 D C 2.088 178.282 176.300 -0.176 0.000 0.978 62 D CA 0.962 54.934 54.000 -0.047 0.000 0.833 62 D CB -0.524 40.398 40.800 0.203 0.000 0.961 62 D HN 0.358 nan 8.370 nan 0.000 0.470 63 F N 1.896 121.751 119.950 -0.159 0.000 2.102 63 F HA -0.194 4.333 4.527 -0.001 0.000 0.298 63 F C 2.439 177.991 175.800 -0.413 0.000 1.105 63 F CA 1.534 59.359 58.000 -0.291 0.000 1.239 63 F CB -0.161 38.648 39.000 -0.319 0.000 0.991 63 F HN -0.099 nan 8.300 nan 0.000 0.474 64 Q N -0.756 118.846 119.800 -0.329 0.000 2.084 64 Q HA -0.260 4.080 4.340 -0.000 0.000 0.202 64 Q C 2.210 177.932 176.000 -0.464 0.000 0.978 64 Q CA 1.948 57.524 55.803 -0.378 0.000 0.844 64 Q CB -0.365 28.241 28.738 -0.219 0.000 0.898 64 Q HN 0.436 nan 8.270 nan 0.000 0.426 65 M N -0.041 119.254 119.600 -0.508 0.000 2.175 65 M HA -0.101 4.379 4.480 -0.000 0.000 0.264 65 M C 1.425 177.386 176.300 -0.564 0.000 1.063 65 M CA 1.646 56.646 55.300 -0.500 0.000 1.119 65 M CB 0.214 32.494 32.600 -0.534 0.000 1.377 65 M HN 0.124 nan 8.290 nan 0.000 0.415 66 L N -3.154 117.584 121.223 -0.808 0.000 2.445 66 L HA 0.163 4.503 4.340 -0.000 0.000 0.207 66 L C 0.859 176.937 176.870 -1.320 0.000 1.053 66 L CA 0.183 54.314 54.840 -1.182 0.000 0.841 66 L CB -0.034 40.968 42.059 -1.762 0.000 1.074 66 L HN 0.127 nan 8.230 nan 0.000 0.479 67 F N -0.328 119.061 119.950 -0.934 0.000 2.831 67 F HA 0.436 4.964 4.527 0.001 0.000 0.334 67 F C 1.323 176.406 175.800 -1.195 0.000 1.071 67 F CA -0.799 56.479 58.000 -1.204 0.000 1.172 67 F CB -0.473 37.465 39.000 -1.769 0.000 1.054 67 F HN -0.166 nan 8.300 nan 0.000 0.572 68 A N 0.000 122.187 122.820 -1.055 0.000 2.254 68 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 68 A CA 0.000 51.624 52.037 -0.688 0.000 0.836 68 A CB 0.000 18.718 19.000 -0.470 0.000 0.831 68 A HN 0.000 nan 8.150 nan 0.000 0.486