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 2er8_1_C DATA FIRST_RESID 33 DATA SEQUENCE RKFACVECRQ QKSKCDAHER APEPCTKCAK KNVPCILKRD FRRTYKRARN DATA SEQUENCE EAIEKRFKEL TRTL 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 33 R HA 0.000 nan 4.340 nan 0.000 0.208 33 R C 0.000 176.349 176.300 0.081 0.000 0.893 33 R CA 0.000 56.127 56.100 0.044 0.000 0.921 33 R CB 0.000 30.328 30.300 0.047 0.000 0.687 34 K N 1.221 121.688 120.400 0.112 0.000 2.183 34 K HA 0.710 5.030 4.320 -0.001 0.000 0.274 34 K C -0.108 176.654 176.600 0.270 0.000 1.009 34 K CA -0.482 55.919 56.287 0.190 0.000 0.888 34 K CB 1.051 33.621 32.500 0.117 0.000 1.078 34 K HN 0.721 nan 8.250 nan 0.000 0.459 35 F N 0.483 120.443 119.950 0.017 0.000 2.461 35 F HA 0.804 5.331 4.527 -0.002 0.000 0.337 35 F C -0.552 175.263 175.800 0.025 0.000 1.079 35 F CA -1.472 56.542 58.000 0.024 0.000 1.032 35 F CB 0.975 39.993 39.000 0.030 0.000 1.327 35 F HN 0.564 nan 8.300 nan 0.000 0.491 36 A N 0.315 123.021 122.820 -0.190 0.000 2.340 36 A HA 0.573 4.892 4.320 -0.001 0.000 0.331 36 A C -0.291 177.043 177.584 -0.415 0.000 1.140 36 A CA -0.520 51.344 52.037 -0.289 0.000 0.801 36 A CB 0.550 19.503 19.000 -0.079 0.000 1.234 36 A HN 1.258 nan 8.150 nan 0.000 0.469 37 C N 1.124 120.208 119.300 -0.360 0.000 2.700 37 C HA 0.395 4.854 4.460 -0.001 0.000 0.397 37 C C 1.800 176.676 174.990 -0.190 0.000 1.301 37 C CA -0.035 58.801 59.018 -0.303 0.000 2.219 37 C CB -0.626 26.973 27.740 -0.235 0.000 2.699 37 C HN 0.761 nan 8.230 nan 0.000 0.669 38 V N 1.641 121.401 119.914 -0.258 0.000 2.278 38 V HA -0.201 3.918 4.120 -0.001 0.000 0.251 38 V C 2.799 178.673 176.094 -0.366 0.000 1.062 38 V CA 2.735 64.725 62.300 -0.517 0.000 1.038 38 V CB -1.149 30.188 31.823 -0.811 0.000 0.646 38 V HN 1.029 nan 8.190 nan 0.000 0.447 39 E N -0.175 119.878 120.200 -0.245 0.000 2.051 39 E HA -0.201 4.149 4.350 -0.001 0.000 0.192 39 E C 2.139 178.705 176.600 -0.057 0.000 0.991 39 E CA 2.035 58.352 56.400 -0.137 0.000 0.799 39 E CB -0.757 28.874 29.700 -0.115 0.000 0.748 39 E HN 0.629 nan 8.360 nan 0.000 0.449 40 C N 0.517 119.779 119.300 -0.063 0.000 2.419 40 C HA 0.000 4.459 4.460 -0.001 0.000 0.281 40 C C 2.529 177.528 174.990 0.015 0.000 1.336 40 C CA 0.667 59.665 59.018 -0.034 0.000 1.770 40 C CB -0.949 26.756 27.740 -0.057 0.000 1.929 40 C HN 0.390 nan 8.230 nan 0.000 0.509 41 R N 0.205 120.749 120.500 0.073 0.000 2.115 41 R HA -0.118 4.222 4.340 -0.001 0.000 0.226 41 R C 2.242 178.653 176.300 0.185 0.000 1.100 41 R CA 1.174 57.375 56.100 0.168 0.000 0.980 41 R CB -0.294 30.222 30.300 0.361 0.000 0.875 41 R HN 0.490 nan 8.270 nan 0.000 0.445 42 Q N 0.616 120.552 119.800 0.227 0.000 2.123 42 Q HA -0.134 4.205 4.340 -0.001 0.000 0.199 42 Q C 1.262 177.272 176.000 0.016 0.000 0.966 42 Q CA 1.517 57.416 55.803 0.161 0.000 0.845 42 Q CB 0.240 29.081 28.738 0.172 0.000 0.907 42 Q HN 0.023 nan 8.270 nan 0.000 0.439 43 Q N 0.139 119.943 119.800 0.006 0.000 2.280 43 Q HA 0.236 4.575 4.340 -0.001 0.000 0.201 43 Q C -0.752 175.234 176.000 -0.023 0.000 0.890 43 Q CA 0.111 55.900 55.803 -0.022 0.000 0.947 43 Q CB 0.419 29.143 28.738 -0.023 0.000 1.081 43 Q HN 0.287 nan 8.270 nan 0.000 0.502 44 K N 0.294 120.687 120.400 -0.011 0.000 3.311 44 K HA -0.177 4.142 4.320 -0.001 0.000 0.270 44 K C -0.664 175.931 176.600 -0.008 0.000 0.927 44 K CA 0.755 57.037 56.287 -0.008 0.000 0.706 44 K CB -2.121 30.369 32.500 -0.018 0.000 1.418 44 K HN 0.385 nan 8.250 nan 0.000 0.459 45 S N -0.651 115.043 115.700 -0.010 0.000 2.648 45 S HA 0.377 4.846 4.470 -0.001 0.000 0.305 45 S C -0.188 174.403 174.600 -0.015 0.000 1.094 45 S CA -1.246 56.946 58.200 -0.014 0.000 0.983 45 S CB 2.320 65.509 63.200 -0.019 0.000 1.101 45 S HN 0.239 nan 8.310 nan 0.000 0.514 46 K N 0.901 121.292 120.400 -0.015 0.000 2.395 46 K HA 0.107 4.426 4.320 -0.001 0.000 0.283 46 K C -0.603 175.981 176.600 -0.027 0.000 1.068 46 K CA -0.187 56.091 56.287 -0.016 0.000 1.039 46 K CB -0.350 32.143 32.500 -0.011 0.000 0.924 46 K HN 0.716 nan 8.250 nan 0.000 0.468 47 C N 5.109 124.387 119.300 -0.036 0.000 2.350 47 C HA 0.313 4.773 4.460 -0.001 0.000 0.348 47 C C 0.783 175.742 174.990 -0.052 0.000 1.260 47 C CA -0.521 58.462 59.018 -0.059 0.000 1.966 47 C CB 0.281 27.965 27.740 -0.093 0.000 2.380 47 C HN 0.946 nan 8.230 nan 0.000 0.535 48 D N 3.518 123.885 120.400 -0.054 0.000 2.501 48 D HA 0.106 4.745 4.640 -0.001 0.000 0.224 48 D C 1.307 177.579 176.300 -0.047 0.000 1.202 48 D CA 0.354 54.330 54.000 -0.039 0.000 0.829 48 D CB -0.059 40.724 40.800 -0.027 0.000 1.023 48 D HN 0.619 nan 8.370 nan 0.000 0.499 49 A N 0.681 123.453 122.820 -0.080 0.000 1.884 49 A HA -0.279 4.040 4.320 -0.001 0.000 0.219 49 A C 2.230 179.789 177.584 -0.041 0.000 1.197 49 A CA 2.415 54.401 52.037 -0.085 0.000 0.637 49 A CB -2.087 16.811 19.000 -0.169 0.000 0.827 49 A HN 0.683 nan 8.150 nan 0.000 0.450 50 H N -2.074 116.982 119.070 -0.023 0.000 2.606 50 H HA 0.406 4.961 4.556 -0.001 0.000 0.283 50 H C 1.433 176.774 175.328 0.022 0.000 1.084 50 H CA 2.160 58.227 56.048 0.032 0.000 1.191 50 H CB -0.999 28.807 29.762 0.074 0.000 1.289 50 H HN 0.915 nan 8.280 nan 0.000 0.628 51 E N -1.562 118.641 120.200 0.004 0.000 3.155 51 E HA 0.276 4.625 4.350 -0.001 0.000 0.208 51 E C 1.900 178.499 176.600 -0.002 0.000 1.060 51 E CA 0.624 57.026 56.400 0.003 0.000 1.522 51 E CB -0.761 28.939 29.700 -0.000 0.000 1.433 51 E HN 0.829 nan 8.360 nan 0.000 0.709 52 R N 0.958 121.452 120.500 -0.011 0.000 2.387 52 R HA 0.687 5.026 4.340 -0.001 0.000 0.203 52 R C 1.663 177.957 176.300 -0.009 0.000 1.121 52 R CA 1.377 57.469 56.100 -0.013 0.000 1.129 52 R CB -2.255 28.032 30.300 -0.022 0.000 0.905 52 R HN 1.964 nan 8.270 nan 0.000 0.477 53 A N 0.029 122.847 122.820 -0.002 0.000 5.896 53 A HA -0.219 4.100 4.320 -0.001 0.000 0.309 53 A C -0.550 177.034 177.584 0.001 0.000 1.873 53 A CA 0.931 52.970 52.037 0.004 0.000 0.760 53 A CB -1.596 17.406 19.000 0.004 0.000 1.279 53 A HN 0.415 nan 8.150 nan 0.000 0.399 54 P HA 0.198 nan 4.420 nan 0.000 0.218 54 P C 0.847 178.142 177.300 -0.008 0.000 1.148 54 P CA 2.033 65.133 63.100 0.000 0.000 0.822 54 P CB -0.353 31.349 31.700 0.002 0.000 0.784 55 E N 0.984 121.178 120.200 -0.010 0.000 2.415 55 E HA 0.121 4.471 4.350 -0.001 0.000 0.263 55 E C -2.297 174.290 176.600 -0.023 0.000 0.995 55 E CA -1.960 54.431 56.400 -0.015 0.000 0.915 55 E CB -1.746 27.946 29.700 -0.013 0.000 0.951 55 E HN 0.220 nan 8.360 nan 0.000 0.449 56 P HA -0.061 nan 4.420 nan 0.000 0.269 56 P C 0.498 177.772 177.300 -0.043 0.000 1.185 56 P CA 0.240 63.316 63.100 -0.040 0.000 0.769 56 P CB 0.155 31.831 31.700 -0.039 0.000 0.809 57 C N 1.215 120.481 119.300 -0.058 0.000 2.689 57 C HA 0.085 4.544 4.460 -0.001 0.000 0.409 57 C C 2.083 177.045 174.990 -0.047 0.000 1.293 57 C CA 0.252 59.236 59.018 -0.057 0.000 2.136 57 C CB -0.749 26.944 27.740 -0.078 0.000 2.719 57 C HN 0.671 nan 8.230 nan 0.000 0.644 58 T N 2.106 116.637 114.554 -0.039 0.000 2.620 58 T HA -0.194 4.155 4.350 -0.001 0.000 0.267 58 T C 1.928 176.608 174.700 -0.034 0.000 1.044 58 T CA 2.238 64.319 62.100 -0.032 0.000 1.161 58 T CB -0.237 68.615 68.868 -0.026 0.000 0.862 58 T HN 0.756 nan 8.240 nan 0.000 0.438 59 K N 0.638 121.015 120.400 -0.039 0.000 2.009 59 K HA -0.050 4.269 4.320 -0.001 0.000 0.210 59 K C 2.617 179.191 176.600 -0.043 0.000 1.049 59 K CA 1.142 57.406 56.287 -0.039 0.000 0.929 59 K CB -1.171 31.303 32.500 -0.043 0.000 0.714 59 K HN 0.391 nan 8.250 nan 0.000 0.440 60 C N 0.700 119.968 119.300 -0.052 0.000 2.410 60 C HA -0.087 4.372 4.460 -0.001 0.000 0.281 60 C C 2.830 177.794 174.990 -0.044 0.000 1.318 60 C CA 0.679 59.664 59.018 -0.055 0.000 1.776 60 C CB -1.053 26.647 27.740 -0.067 0.000 1.942 60 C HN 0.518 nan 8.230 nan 0.000 0.508 61 A N 0.704 123.501 122.820 -0.039 0.000 1.840 61 A HA 0.042 4.362 4.320 -0.001 0.000 0.214 61 A C 2.225 179.792 177.584 -0.027 0.000 1.198 61 A CA 1.969 53.988 52.037 -0.031 0.000 0.608 61 A CB -0.875 18.108 19.000 -0.028 0.000 0.839 61 A HN 0.514 nan 8.150 nan 0.000 0.443 62 K N 0.521 120.905 120.400 -0.026 0.000 2.720 62 K HA 0.018 4.337 4.320 -0.001 0.000 0.206 62 K C 0.782 177.368 176.600 -0.024 0.000 1.000 62 K CA 1.471 57.744 56.287 -0.023 0.000 1.067 62 K CB -1.123 31.364 32.500 -0.022 0.000 0.861 62 K HN 0.713 nan 8.250 nan 0.000 0.492 63 K N -2.043 118.341 120.400 -0.027 0.000 2.614 63 K HA 0.128 4.447 4.320 -0.001 0.000 0.190 63 K C 0.280 176.864 176.600 -0.028 0.000 1.255 63 K CA 0.280 56.551 56.287 -0.027 0.000 1.099 63 K CB -0.373 32.108 32.500 -0.031 0.000 1.023 63 K HN 0.484 nan 8.250 nan 0.000 0.576 64 N N 1.395 120.079 118.700 -0.027 0.000 2.676 64 N HA -0.108 4.631 4.740 -0.001 0.000 0.290 64 N C -0.257 175.235 175.510 -0.030 0.000 1.109 64 N CA 1.115 54.149 53.050 -0.026 0.000 0.779 64 N CB -1.783 36.691 38.487 -0.022 0.000 0.947 64 N HN 0.286 nan 8.380 nan 0.000 0.566 65 V N -2.373 117.519 119.914 -0.036 0.000 3.087 65 V HA 0.897 5.017 4.120 -0.001 0.000 0.306 65 V C -2.690 173.374 176.094 -0.049 0.000 1.187 65 V CA -2.467 59.807 62.300 -0.042 0.000 0.999 65 V CB 1.919 33.712 31.823 -0.049 0.000 1.049 65 V HN 0.293 nan 8.190 nan 0.000 0.431 66 P HA 0.180 nan 4.420 nan 0.000 0.264 66 P C -0.173 177.083 177.300 -0.073 0.000 1.229 66 P CA 0.105 63.172 63.100 -0.055 0.000 0.780 66 P CB 0.095 31.763 31.700 -0.052 0.000 0.808 67 C N 7.475 126.733 119.300 -0.069 0.000 2.423 67 C HA 0.198 4.657 4.460 -0.001 0.000 0.378 67 C C 0.323 175.257 174.990 -0.093 0.000 1.068 67 C CA -0.695 58.271 59.018 -0.087 0.000 1.371 67 C CB -2.414 25.280 27.740 -0.077 0.000 1.856 67 C HN 0.368 nan 8.230 nan 0.000 0.523 68 I N 5.909 126.410 120.570 -0.116 0.000 2.612 68 I HA 0.409 4.578 4.170 -0.001 0.000 0.295 68 I C 0.206 176.253 176.117 -0.116 0.000 1.011 68 I CA -0.723 60.514 61.300 -0.105 0.000 1.326 68 I CB 0.963 38.887 38.000 -0.127 0.000 1.427 68 I HN 0.446 nan 8.210 nan 0.000 0.537 69 L N 4.406 125.609 121.223 -0.034 0.000 2.376 69 L HA 0.632 4.971 4.340 -0.001 0.000 0.275 69 L C 0.106 177.086 176.870 0.182 0.000 0.987 69 L CA -0.642 54.229 54.840 0.051 0.000 0.828 69 L CB 1.366 43.521 42.059 0.159 0.000 1.249 69 L HN 0.739 nan 8.230 nan 0.000 0.409 70 K N 2.516 123.063 120.400 0.246 0.000 2.705 70 K HA 0.413 4.732 4.320 -0.001 0.000 0.238 70 K C 0.492 177.283 176.600 0.319 0.000 0.996 70 K CA -0.632 55.794 56.287 0.232 0.000 1.007 70 K CB 0.901 33.501 32.500 0.166 0.000 1.206 70 K HN 0.693 nan 8.250 nan 0.000 0.488 71 R N 0.769 121.429 120.500 0.266 0.000 2.226 71 R HA -0.167 4.172 4.340 -0.001 0.000 0.246 71 R C 0.911 177.307 176.300 0.161 0.000 1.161 71 R CA 1.942 58.149 56.100 0.178 0.000 0.997 71 R CB 0.182 30.442 30.300 -0.067 0.000 0.870 71 R HN 0.891 nan 8.270 nan 0.000 0.465 72 D N -0.346 120.145 120.400 0.151 0.000 2.339 72 D HA -0.092 4.547 4.640 -0.001 0.000 0.217 72 D C 0.405 176.788 176.300 0.138 0.000 1.050 72 D CA -0.323 53.745 54.000 0.113 0.000 0.856 72 D CB -0.248 40.601 40.800 0.082 0.000 0.922 72 D HN 0.011 nan 8.370 nan 0.000 0.518 73 F N 2.741 122.735 119.950 0.072 0.000 2.607 73 F HA 0.213 4.740 4.527 -0.001 0.000 0.374 73 F C 0.268 176.102 175.800 0.055 0.000 1.104 73 F CA -0.206 57.829 58.000 0.058 0.000 1.296 73 F CB 0.499 39.532 39.000 0.054 0.000 1.085 73 F HN -0.290 nan 8.300 nan 0.000 0.584 74 R N 5.785 125.679 120.500 -1.011 0.000 2.480 74 R HA 0.291 4.630 4.340 -0.001 0.000 0.306 74 R C -0.307 175.304 176.300 -1.148 0.000 0.958 74 R CA -1.107 54.516 56.100 -0.796 0.000 0.861 74 R CB 1.764 31.878 30.300 -0.311 0.000 1.171 74 R HN 0.810 nan 8.270 nan 0.000 0.445 75 R N 0.673 120.737 120.500 -0.727 0.000 2.758 75 R HA 0.019 4.358 4.340 -0.001 0.000 0.263 75 R C -0.479 175.719 176.300 -0.169 0.000 1.010 75 R CA 0.868 56.747 56.100 -0.369 0.000 1.114 75 R CB 0.521 30.689 30.300 -0.220 0.000 0.985 75 R HN 0.400 nan 8.270 nan 0.000 0.439 76 T N 3.746 118.260 114.554 -0.067 0.000 2.794 76 T HA 0.219 4.569 4.350 -0.001 0.000 0.280 76 T C -1.017 173.651 174.700 -0.053 0.000 0.987 76 T CA -0.321 61.796 62.100 0.029 0.000 0.993 76 T CB 0.537 69.450 68.868 0.074 0.000 0.939 76 T HN 0.348 nan 8.240 nan 0.000 0.449 77 Y N 4.300 124.598 120.300 -0.004 0.000 2.636 77 Y HA 0.179 4.729 4.550 -0.000 0.000 0.341 77 Y C 1.711 177.615 175.900 0.007 0.000 1.169 77 Y CA -0.750 57.350 58.100 0.000 0.000 1.498 77 Y CB 0.105 38.560 38.460 -0.007 0.000 1.362 77 Y HN 0.478 nan 8.280 nan 0.000 0.494 78 K N 1.269 121.690 120.400 0.036 0.000 1.975 78 K HA -0.296 4.024 4.320 -0.001 0.000 0.230 78 K C 2.028 178.659 176.600 0.051 0.000 1.044 78 K CA 1.528 57.835 56.287 0.033 0.000 1.022 78 K CB -0.488 32.011 32.500 -0.001 0.000 0.739 78 K HN 0.571 nan 8.250 nan 0.000 0.446 79 R N 0.289 120.816 120.500 0.045 0.000 2.189 79 R HA -0.278 4.061 4.340 -0.001 0.000 0.252 79 R C 2.326 178.662 176.300 0.059 0.000 1.134 79 R CA 2.358 58.486 56.100 0.047 0.000 0.954 79 R CB -0.565 29.766 30.300 0.051 0.000 0.890 79 R HN 0.438 nan 8.270 nan 0.000 0.443 80 A N 0.532 123.405 122.820 0.089 0.000 1.883 80 A HA -0.234 4.085 4.320 -0.001 0.000 0.217 80 A C 2.163 179.783 177.584 0.059 0.000 1.186 80 A CA 1.713 53.795 52.037 0.074 0.000 0.624 80 A CB -0.716 18.339 19.000 0.090 0.000 0.822 80 A HN 0.451 nan 8.150 nan 0.000 0.444 81 R N -0.329 120.212 120.500 0.070 0.000 2.083 81 R HA -0.188 4.151 4.340 -0.001 0.000 0.237 81 R C 1.891 178.214 176.300 0.038 0.000 1.137 81 R CA 1.879 58.011 56.100 0.054 0.000 0.951 81 R CB -0.477 29.859 30.300 0.059 0.000 0.851 81 R HN 0.550 nan 8.270 nan 0.000 0.434 82 N N 0.860 119.579 118.700 0.032 0.000 2.069 82 N HA -0.183 4.557 4.740 -0.001 0.000 0.191 82 N C 1.628 177.151 175.510 0.023 0.000 1.031 82 N CA 1.687 54.748 53.050 0.018 0.000 0.852 82 N CB -0.236 38.258 38.487 0.011 0.000 1.018 82 N HN 0.439 nan 8.380 nan 0.000 0.423 83 E N 0.815 121.033 120.200 0.030 0.000 2.058 83 E HA -0.138 4.212 4.350 -0.001 0.000 0.194 83 E C 2.001 178.626 176.600 0.041 0.000 0.997 83 E CA 1.170 57.590 56.400 0.033 0.000 0.801 83 E CB -0.122 29.597 29.700 0.032 0.000 0.746 83 E HN 0.356 nan 8.360 nan 0.000 0.450 84 A N 1.164 124.007 122.820 0.040 0.000 1.908 84 A HA -0.194 4.126 4.320 -0.001 0.000 0.218 84 A C 2.172 179.791 177.584 0.058 0.000 1.181 84 A CA 1.145 53.208 52.037 0.043 0.000 0.627 84 A CB -0.582 18.441 19.000 0.038 0.000 0.818 84 A HN 0.145 nan 8.150 nan 0.000 0.445 85 I N -0.961 119.641 120.570 0.053 0.000 2.113 85 I HA -0.267 3.902 4.170 -0.001 0.000 0.238 85 I C 2.565 178.750 176.117 0.113 0.000 1.070 85 I CA 1.898 63.236 61.300 0.064 0.000 1.332 85 I CB -0.355 37.654 38.000 0.016 0.000 1.044 85 I HN 0.490 nan 8.210 nan 0.000 0.402 86 E N 1.042 121.291 120.200 0.080 0.000 2.171 86 E HA -0.305 4.044 4.350 -0.001 0.000 0.197 86 E C 2.154 178.872 176.600 0.197 0.000 0.997 86 E CA 1.610 58.092 56.400 0.135 0.000 0.810 86 E CB 0.036 29.782 29.700 0.075 0.000 0.738 86 E HN 0.298 nan 8.360 nan 0.000 0.467 87 K N -0.309 120.166 120.400 0.124 0.000 2.020 87 K HA -0.105 4.214 4.320 -0.001 0.000 0.206 87 K C 2.511 179.167 176.600 0.093 0.000 1.038 87 K CA 1.294 57.636 56.287 0.092 0.000 0.947 87 K CB -0.239 32.295 32.500 0.056 0.000 0.744 87 K HN 0.044 nan 8.250 nan 0.000 0.442 88 R N 0.717 121.273 120.500 0.093 0.000 2.211 88 R HA -0.172 4.167 4.340 -0.001 0.000 0.240 88 R C 1.876 178.246 176.300 0.116 0.000 1.144 88 R CA 1.909 58.057 56.100 0.081 0.000 0.992 88 R CB -1.608 28.738 30.300 0.076 0.000 0.869 88 R HN 0.515 nan 8.270 nan 0.000 0.462 89 F N 0.934 120.888 119.950 0.006 0.000 2.104 89 F HA 0.109 4.635 4.527 -0.001 0.000 0.288 89 F C 2.879 178.682 175.800 0.005 0.000 1.107 89 F CA 2.218 60.222 58.000 0.006 0.000 1.208 89 F CB -0.538 38.466 39.000 0.007 0.000 1.033 89 F HN 0.300 nan 8.300 nan 0.000 0.478 90 K N 0.888 121.237 120.400 -0.086 0.000 2.160 90 K HA -0.159 4.161 4.320 -0.001 0.000 0.206 90 K C 1.888 178.371 176.600 -0.196 0.000 1.047 90 K CA 2.105 58.263 56.287 -0.216 0.000 0.930 90 K CB -2.185 30.335 32.500 0.033 0.000 0.720 90 K HN 0.643 nan 8.250 nan 0.000 0.450 91 E N 0.686 120.822 120.200 -0.105 0.000 2.268 91 E HA 0.065 4.415 4.350 -0.001 0.000 0.195 91 E C 2.046 178.582 176.600 -0.106 0.000 0.995 91 E CA 1.257 57.612 56.400 -0.076 0.000 0.836 91 E CB -0.453 29.230 29.700 -0.029 0.000 0.763 91 E HN 0.631 nan 8.360 nan 0.000 0.491 92 L N 0.112 121.235 121.223 -0.167 0.000 2.262 92 L HA 0.006 4.345 4.340 -0.001 0.000 0.197 92 L C 3.119 179.867 176.870 -0.202 0.000 1.073 92 L CA 1.439 56.187 54.840 -0.154 0.000 0.800 92 L CB -0.618 41.367 42.059 -0.123 0.000 0.987 92 L HN 0.480 nan 8.230 nan 0.000 0.470 93 T N -1.467 112.872 114.554 -0.359 0.000 2.918 93 T HA -0.209 4.140 4.350 -0.001 0.000 0.271 93 T C 2.122 176.703 174.700 -0.198 0.000 1.104 93 T CA 1.495 63.403 62.100 -0.321 0.000 1.114 93 T CB -0.555 67.991 68.868 -0.537 0.000 0.855 93 T HN 0.384 nan 8.240 nan 0.000 0.518 94 R N 1.793 122.186 120.500 -0.178 0.000 2.062 94 R HA 0.062 4.402 4.340 -0.001 0.000 0.226 94 R C 2.632 178.885 176.300 -0.078 0.000 1.125 94 R CA 1.797 57.832 56.100 -0.108 0.000 0.966 94 R CB -1.887 28.359 30.300 -0.089 0.000 0.861 94 R HN 0.802 nan 8.270 nan 0.000 0.433 95 T N -2.282 112.226 114.554 -0.077 0.000 3.439 95 T HA 0.564 4.913 4.350 -0.001 0.000 0.251 95 T C 0.668 175.337 174.700 -0.051 0.000 1.108 95 T CA 0.763 62.831 62.100 -0.054 0.000 0.982 95 T CB -1.305 67.535 68.868 -0.047 0.000 1.024 95 T HN 0.711 nan 8.240 nan 0.000 0.573 96 L N 0.000 121.187 121.223 -0.060 0.000 2.949 96 L HA 0.000 4.339 4.340 -0.001 0.000 0.249 96 L CA 0.000 54.810 54.840 -0.050 0.000 0.813 96 L CB 0.000 42.022 42.059 -0.062 0.000 0.961 96 L HN 0.000 nan 8.230 nan 0.000 0.502