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 2j8b_1_A DATA FIRST_RESID 0 DATA SEQUENCE MLQcYNcPNP TADcKTAVNc SSDFDAcLIT KAGLQVYNKc WKFEHcNFND DATA SEQUENCE VTTRLRENEL TYYccKKDLc NFNEQLEN 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 0 M HA 0.000 nan 4.480 nan 0.000 0.000 0 M C 0.000 176.315 176.300 0.024 0.000 0.000 0 M CA 0.000 55.316 55.300 0.027 0.000 0.000 0 M CB 0.000 32.611 32.600 0.019 0.000 0.000 1 L N 3.320 124.563 121.223 0.033 0.000 2.281 1 L HA 0.381 4.657 4.340 -0.107 0.000 0.285 1 L C -0.153 176.715 176.870 -0.003 0.000 1.074 1 L CA 0.627 55.483 54.840 0.027 0.000 0.817 1 L CB 0.770 42.860 42.059 0.052 0.000 1.168 1 L HN 0.652 nan 8.230 nan 0.000 0.434 2 Q N 4.468 124.253 119.800 -0.025 0.000 2.267 2 Q HA 0.450 4.725 4.340 -0.107 0.000 0.255 2 Q C -1.085 174.856 176.000 -0.099 0.000 0.923 2 Q CA -0.442 55.319 55.803 -0.070 0.000 0.925 2 Q CB 1.403 30.087 28.738 -0.090 0.000 1.195 2 Q HN 0.715 nan 8.270 nan 0.000 0.417 3 c N 1.787 120.314 118.600 -0.122 0.000 2.994 3 c HA 0.416 4.921 4.570 -0.107 0.000 0.304 3 c C -0.907 173.083 174.090 -0.168 0.000 1.273 3 c CA -1.138 55.117 56.329 -0.123 0.000 1.537 3 c CB 0.879 43.367 42.510 -0.038 0.000 2.001 3 c HN 0.715 nan 8.230 nan 0.000 0.471 4 Y N 2.051 122.373 120.300 0.037 0.000 2.526 4 Y HA 0.282 4.830 4.550 -0.004 0.000 0.330 4 Y C 0.625 176.530 175.900 0.008 0.000 1.156 4 Y CA 0.655 58.772 58.100 0.027 0.000 1.419 4 Y CB 0.136 38.625 38.460 0.048 0.000 1.250 4 Y HN 0.661 nan 8.280 nan 0.000 0.540 5 N N 2.362 121.150 118.700 0.146 0.000 2.581 5 N HA 0.412 5.088 4.740 -0.107 0.000 0.279 5 N C -2.079 173.469 175.510 0.065 0.000 1.124 5 N CA -0.227 52.865 53.050 0.070 0.000 0.833 5 N CB 0.511 38.996 38.487 -0.003 0.000 1.338 5 N HN 0.536 nan 8.380 nan 0.000 0.533 6 c N 4.522 123.160 118.600 0.063 0.000 2.351 6 c HA 0.548 5.054 4.570 -0.107 0.000 0.326 6 c C -0.906 173.213 174.090 0.048 0.000 1.272 6 c CA -1.172 55.182 56.329 0.041 0.000 1.650 6 c CB 2.029 44.548 42.510 0.016 0.000 2.257 6 c HN 0.658 nan 8.230 nan 0.000 0.505 7 P HA -0.087 nan 4.420 nan 0.000 0.221 7 P C -0.262 177.077 177.300 0.064 0.000 1.150 7 P CA 1.187 64.320 63.100 0.055 0.000 0.800 7 P CB 0.233 31.957 31.700 0.039 0.000 0.787 8 N N 0.335 119.052 118.700 0.027 0.000 2.362 8 N HA 0.373 5.048 4.740 -0.107 0.000 0.299 8 N C -2.823 172.633 175.510 -0.091 0.000 1.170 8 N CA -2.243 50.807 53.050 -0.000 0.000 0.825 8 N CB 0.868 39.346 38.487 -0.016 0.000 1.299 8 N HN -0.076 nan 8.380 nan 0.000 0.502 9 P HA 0.071 nan 4.420 nan 0.000 0.266 9 P C -0.908 176.238 177.300 -0.257 0.000 1.195 9 P CA 0.196 63.008 63.100 -0.479 0.000 0.768 9 P CB 0.559 31.782 31.700 -0.795 0.000 0.838 10 T N 1.131 115.549 114.554 -0.227 0.000 2.993 10 T HA 0.407 4.693 4.350 -0.107 0.000 0.312 10 T C 1.108 175.730 174.700 -0.130 0.000 1.115 10 T CA -0.111 61.907 62.100 -0.138 0.000 1.027 10 T CB 1.865 70.674 68.868 -0.097 0.000 1.116 10 T HN 0.283 nan 8.240 nan 0.000 0.464 11 A N 1.680 124.439 122.820 -0.102 0.000 1.940 11 A HA 0.052 4.308 4.320 -0.107 0.000 0.219 11 A C 0.823 178.355 177.584 -0.087 0.000 1.176 11 A CA 1.560 53.545 52.037 -0.088 0.000 0.631 11 A CB -0.206 18.753 19.000 -0.067 0.000 0.814 11 A HN 0.761 nan 8.150 nan 0.000 0.446 12 D N -1.981 118.363 120.400 -0.092 0.000 2.472 12 D HA 0.233 4.809 4.640 -0.107 0.000 0.248 12 D C -1.035 175.184 176.300 -0.136 0.000 1.271 12 D CA -0.449 53.483 54.000 -0.113 0.000 0.888 12 D CB 0.500 41.240 40.800 -0.100 0.000 1.337 12 D HN 0.246 nan 8.370 nan 0.000 0.526 13 c N 3.904 122.411 118.600 -0.154 0.000 2.633 13 c HA 0.209 4.715 4.570 -0.107 0.000 0.415 13 c C 1.079 175.035 174.090 -0.223 0.000 1.393 13 c CA 0.040 56.291 56.329 -0.130 0.000 1.700 13 c CB -0.431 42.033 42.510 -0.076 0.000 2.541 13 c HN 0.471 nan 8.230 nan 0.000 0.603 14 K N 3.407 123.767 120.400 -0.067 0.000 2.402 14 K HA 0.104 4.360 4.320 -0.107 0.000 0.204 14 K C 0.456 177.186 176.600 0.217 0.000 1.056 14 K CA 0.088 56.392 56.287 0.027 0.000 1.069 14 K CB 0.415 32.920 32.500 0.009 0.000 0.888 14 K HN 0.663 nan 8.250 nan 0.000 0.546 15 T N 2.284 116.954 114.554 0.193 0.000 2.738 15 T HA 0.319 4.605 4.350 -0.107 0.000 0.294 15 T C 0.008 174.823 174.700 0.191 0.000 0.914 15 T CA -0.200 61.991 62.100 0.152 0.000 1.052 15 T CB 0.764 69.683 68.868 0.085 0.000 0.897 15 T HN 0.109 nan 8.240 nan 0.000 0.522 16 A N 3.738 126.620 122.820 0.104 0.000 2.301 16 A HA 0.720 4.975 4.320 -0.107 0.000 0.298 16 A C 0.255 177.818 177.584 -0.034 0.000 1.185 16 A CA -0.682 51.333 52.037 -0.037 0.000 0.830 16 A CB 0.355 19.297 19.000 -0.096 0.000 1.112 16 A HN 0.876 nan 8.150 nan 0.000 0.508 17 V N 0.450 120.328 119.914 -0.060 0.000 2.962 17 V HA 0.582 4.638 4.120 -0.107 0.000 0.313 17 V C -0.812 175.244 176.094 -0.063 0.000 1.099 17 V CA -1.392 60.878 62.300 -0.051 0.000 0.971 17 V CB 2.110 33.902 31.823 -0.052 0.000 1.028 17 V HN 0.688 nan 8.190 nan 0.000 0.430 18 N N 2.085 120.757 118.700 -0.046 0.000 2.401 18 N HA 0.343 5.019 4.740 -0.107 0.000 0.255 18 N C -0.071 175.412 175.510 -0.045 0.000 1.110 18 N CA -0.103 52.926 53.050 -0.036 0.000 0.949 18 N CB 0.719 39.196 38.487 -0.017 0.000 1.110 18 N HN 0.919 nan 8.380 nan 0.000 0.490 19 c N 1.387 119.955 118.600 -0.054 0.000 2.676 19 c HA 0.170 4.676 4.570 -0.107 0.000 0.416 19 c C 1.712 175.821 174.090 0.031 0.000 1.299 19 c CA -0.834 55.443 56.329 -0.088 0.000 2.048 19 c CB -0.292 42.167 42.510 -0.085 0.000 2.713 19 c HN 0.747 nan 8.230 nan 0.000 0.624 20 S N 1.794 117.554 115.700 0.099 0.000 2.608 20 S HA 0.096 4.501 4.470 -0.107 0.000 0.261 20 S C 1.176 175.932 174.600 0.259 0.000 1.314 20 S CA 0.177 58.496 58.200 0.197 0.000 0.992 20 S CB 0.676 64.016 63.200 0.234 0.000 0.935 20 S HN 1.063 nan 8.310 nan 0.000 0.564 21 S N 0.095 115.885 115.700 0.149 0.000 2.547 21 S HA -0.071 4.334 4.470 -0.107 0.000 0.235 21 S C 0.795 175.432 174.600 0.063 0.000 0.980 21 S CA 0.885 59.146 58.200 0.101 0.000 0.941 21 S CB -0.675 62.558 63.200 0.055 0.000 0.763 21 S HN 0.750 nan 8.310 nan 0.000 0.532 22 D N 0.926 121.353 120.400 0.046 0.000 2.263 22 D HA 0.106 4.682 4.640 -0.107 0.000 0.208 22 D C -0.340 175.738 176.300 -0.371 0.000 0.971 22 D CA 0.738 54.610 54.000 -0.213 0.000 0.867 22 D CB -0.164 40.387 40.800 -0.415 0.000 0.929 22 D HN 0.519 nan 8.370 nan 0.000 0.492 23 F N 0.364 120.307 119.950 -0.011 0.000 2.444 23 F HA 0.222 4.690 4.527 -0.099 0.000 0.342 23 F C 0.823 176.627 175.800 0.008 0.000 1.121 23 F CA -0.968 57.026 58.000 -0.010 0.000 0.997 23 F CB 1.594 40.598 39.000 0.006 0.000 1.130 23 F HN -0.254 nan 8.300 nan 0.000 0.454 24 D N 0.705 121.197 120.400 0.154 0.000 2.433 24 D HA 0.394 4.970 4.640 -0.107 0.000 0.211 24 D C -0.115 176.237 176.300 0.087 0.000 1.114 24 D CA 0.005 54.097 54.000 0.152 0.000 0.837 24 D CB 0.427 41.344 40.800 0.195 0.000 0.984 24 D HN 0.399 nan 8.370 nan 0.000 0.505 25 A N -0.457 122.326 122.820 -0.061 0.000 2.539 25 A HA 0.629 4.885 4.320 -0.107 0.000 0.296 25 A C -1.058 176.465 177.584 -0.102 0.000 1.073 25 A CA -0.798 51.027 52.037 -0.354 0.000 0.700 25 A CB 1.461 19.843 19.000 -1.030 0.000 1.296 25 A HN 0.258 nan 8.150 nan 0.000 0.405 26 c N 1.052 119.579 118.600 -0.122 0.000 2.319 26 c HA 0.684 5.189 4.570 -0.107 0.000 0.335 26 c C -0.085 173.955 174.090 -0.084 0.000 1.274 26 c CA -0.363 55.945 56.329 -0.036 0.000 1.806 26 c CB 0.145 42.663 42.510 0.014 0.000 2.329 26 c HN 0.797 nan 8.230 nan 0.000 0.524 27 L N 4.780 125.960 121.223 -0.072 0.000 2.329 27 L HA 0.757 5.032 4.340 -0.107 0.000 0.279 27 L C -0.647 176.173 176.870 -0.084 0.000 1.014 27 L CA -0.289 54.445 54.840 -0.177 0.000 0.814 27 L CB 0.893 42.631 42.059 -0.535 0.000 1.257 27 L HN 0.765 nan 8.230 nan 0.000 0.424 28 I N 3.622 124.185 120.570 -0.011 0.000 2.509 28 I HA 0.598 4.704 4.170 -0.107 0.000 0.293 28 I C -1.090 175.045 176.117 0.030 0.000 1.020 28 I CA 0.050 61.363 61.300 0.022 0.000 1.088 28 I CB 1.942 39.975 38.000 0.055 0.000 1.267 28 I HN 0.687 nan 8.210 nan 0.000 0.430 29 T N 6.410 120.987 114.554 0.037 0.000 2.886 29 T HA 0.424 4.710 4.350 -0.107 0.000 0.292 29 T C -0.993 173.788 174.700 0.135 0.000 1.012 29 T CA -0.762 61.380 62.100 0.069 0.000 0.982 29 T CB 1.609 70.450 68.868 -0.046 0.000 1.018 29 T HN 0.459 nan 8.240 nan 0.000 0.451 30 K N 1.826 122.290 120.400 0.106 0.000 2.307 30 K HA 0.722 4.978 4.320 -0.107 0.000 0.263 30 K C -0.854 175.812 176.600 0.110 0.000 0.973 30 K CA -0.738 55.606 56.287 0.096 0.000 0.846 30 K CB 1.823 34.352 32.500 0.048 0.000 1.100 30 K HN 0.629 nan 8.250 nan 0.000 0.438 31 A N 3.057 125.960 122.820 0.139 0.000 2.483 31 A HA 0.653 4.909 4.320 -0.107 0.000 0.308 31 A C 0.570 178.209 177.584 0.091 0.000 1.291 31 A CA 0.044 52.155 52.037 0.124 0.000 0.774 31 A CB 0.285 19.388 19.000 0.170 0.000 1.134 31 A HN 0.874 nan 8.150 nan 0.000 0.471 32 G N 0.920 109.758 108.800 0.063 0.000 2.591 32 G HA2 -0.297 3.599 3.960 -0.107 0.000 0.298 32 G HA3 -0.297 3.599 3.960 -0.107 0.000 0.298 32 G C 0.848 175.761 174.900 0.022 0.000 1.195 32 G CA 0.585 45.709 45.100 0.040 0.000 0.989 32 G HN 1.073 nan 8.290 nan 0.000 0.551 33 L N 1.196 122.423 121.223 0.006 0.000 2.558 33 L HA 0.225 4.501 4.340 -0.107 0.000 0.225 33 L C 1.107 177.950 176.870 -0.045 0.000 1.128 33 L CA 0.277 55.107 54.840 -0.017 0.000 0.868 33 L CB -0.062 41.985 42.059 -0.021 0.000 1.006 33 L HN 0.375 nan 8.230 nan 0.000 0.454 34 Q N 0.533 120.308 119.800 -0.042 0.000 2.288 34 Q HA 0.322 4.597 4.340 -0.107 0.000 0.258 34 Q C -0.684 175.226 176.000 -0.150 0.000 0.957 34 Q CA 0.246 55.963 55.803 -0.143 0.000 0.919 34 Q CB 1.730 30.397 28.738 -0.118 0.000 1.185 34 Q HN -0.110 nan 8.270 nan 0.000 0.408 35 V N 3.974 123.726 119.914 -0.269 0.000 2.540 35 V HA 0.454 4.510 4.120 -0.107 0.000 0.302 35 V C -1.059 174.851 176.094 -0.308 0.000 1.035 35 V CA -0.891 61.311 62.300 -0.164 0.000 0.873 35 V CB 0.840 32.606 31.823 -0.095 0.000 0.992 35 V HN 0.645 nan 8.190 nan 0.000 0.428 36 Y N 2.727 122.990 120.300 -0.061 0.000 2.393 36 Y HA 0.558 5.048 4.550 -0.099 0.000 0.341 36 Y C 0.473 176.324 175.900 -0.082 0.000 0.988 36 Y CA -0.736 57.318 58.100 -0.077 0.000 1.078 36 Y CB 1.857 40.245 38.460 -0.120 0.000 1.203 36 Y HN 0.540 nan 8.280 nan 0.000 0.453 37 N N 3.972 122.722 118.700 0.083 0.000 2.430 37 N HA 0.367 5.042 4.740 -0.107 0.000 0.290 37 N C -1.494 174.055 175.510 0.065 0.000 1.063 37 N CA -0.815 52.275 53.050 0.066 0.000 0.883 37 N CB 2.197 40.742 38.487 0.097 0.000 1.465 37 N HN 0.486 nan 8.380 nan 0.000 0.493 38 K N 0.990 121.408 120.400 0.031 0.000 2.502 38 K HA 0.371 4.626 4.320 -0.107 0.000 0.257 38 K C -0.716 175.938 176.600 0.090 0.000 0.938 38 K CA -0.455 55.877 56.287 0.076 0.000 0.819 38 K CB 1.889 34.474 32.500 0.143 0.000 1.333 38 K HN 0.482 nan 8.250 nan 0.000 0.434 39 c N 1.896 120.506 118.600 0.016 0.000 2.642 39 c HA 0.310 4.816 4.570 -0.107 0.000 0.420 39 c C 0.387 174.684 174.090 0.346 0.000 1.349 39 c CA -0.275 56.021 56.329 -0.055 0.000 1.821 39 c CB -0.847 41.289 42.510 -0.623 0.000 2.637 39 c HN 0.670 nan 8.230 nan 0.000 0.605 40 W N 1.022 122.439 121.300 0.196 0.000 2.940 40 W HA 0.419 5.017 4.660 -0.103 0.000 0.394 40 W C -1.286 175.324 176.519 0.152 0.000 1.155 40 W CA -0.760 56.727 57.345 0.236 0.000 1.165 40 W CB 1.563 31.037 29.460 0.023 0.000 1.492 40 W HN 0.477 nan 8.180 nan 0.000 0.593 41 K N 1.512 121.905 120.400 -0.011 0.000 2.324 41 K HA 0.280 4.535 4.320 -0.107 0.000 0.253 41 K C 0.410 176.997 176.600 -0.023 0.000 0.932 41 K CA -0.758 55.469 56.287 -0.100 0.000 0.799 41 K CB 2.131 34.458 32.500 -0.289 0.000 1.154 41 K HN 0.178 nan 8.250 nan 0.000 0.425 42 F N 1.938 121.906 119.950 0.030 0.000 2.202 42 F HA -0.208 4.257 4.527 -0.104 0.000 0.301 42 F C 2.245 178.023 175.800 -0.037 0.000 1.082 42 F CA 1.636 59.657 58.000 0.035 0.000 1.313 42 F CB -0.154 38.852 39.000 0.010 0.000 1.024 42 F HN 0.705 nan 8.300 nan 0.000 0.495 43 E N -0.619 119.566 120.200 -0.025 0.000 2.333 43 E HA -0.215 4.070 4.350 -0.107 0.000 0.198 43 E C 0.687 177.146 176.600 -0.235 0.000 1.007 43 E CA 1.756 58.040 56.400 -0.193 0.000 0.845 43 E CB -0.706 28.774 29.700 -0.366 0.000 0.766 43 E HN 0.591 nan 8.360 nan 0.000 0.507 44 H N -0.976 118.113 119.070 0.032 0.000 2.592 44 H HA 0.255 4.746 4.556 -0.109 0.000 0.279 44 H C -0.329 175.144 175.328 0.242 0.000 1.089 44 H CA -0.708 55.370 56.048 0.049 0.000 1.150 44 H CB 0.621 30.282 29.762 -0.167 0.000 1.575 44 H HN 0.122 nan 8.280 nan 0.000 0.547 45 c N 3.541 122.305 118.600 0.274 0.000 2.484 45 c HA 0.229 4.735 4.570 -0.107 0.000 0.494 45 c C -0.076 173.998 174.090 -0.027 0.000 1.052 45 c CA -0.475 55.940 56.329 0.143 0.000 1.307 45 c CB -2.777 39.880 42.510 0.245 0.000 1.464 45 c HN 0.729 nan 8.230 nan 0.000 0.564 46 N N 0.290 118.824 118.700 -0.276 0.000 2.591 46 N HA 0.316 4.991 4.740 -0.107 0.000 0.263 46 N C 0.060 175.380 175.510 -0.318 0.000 1.308 46 N CA -0.906 52.035 53.050 -0.183 0.000 0.837 46 N CB 0.372 38.905 38.487 0.077 0.000 1.548 46 N HN 0.043 nan 8.380 nan 0.000 0.493 47 F N 1.361 121.209 119.950 -0.171 0.000 2.069 47 F HA -0.123 4.340 4.527 -0.106 0.000 0.298 47 F C 2.003 177.764 175.800 -0.065 0.000 1.113 47 F CA 2.045 60.001 58.000 -0.073 0.000 1.214 47 F CB -0.265 38.800 39.000 0.110 0.000 0.978 47 F HN 0.755 nan 8.300 nan 0.000 0.474 48 N N 0.331 119.140 118.700 0.181 0.000 2.069 48 N HA -0.212 4.464 4.740 -0.107 0.000 0.191 48 N C 1.455 176.939 175.510 -0.043 0.000 1.031 48 N CA 2.072 55.172 53.050 0.085 0.000 0.852 48 N CB -0.423 38.139 38.487 0.124 0.000 1.018 48 N HN 0.233 nan 8.380 nan 0.000 0.423 49 D N -0.765 119.621 120.400 -0.025 0.000 2.178 49 D HA -0.064 4.512 4.640 -0.107 0.000 0.202 49 D C 1.978 178.270 176.300 -0.014 0.000 0.974 49 D CA 0.569 54.560 54.000 -0.015 0.000 0.841 49 D CB -0.209 40.636 40.800 0.076 0.000 0.953 49 D HN 0.130 nan 8.370 nan 0.000 0.478 50 V N 1.259 121.104 119.914 -0.114 0.000 2.323 50 V HA -0.205 3.851 4.120 -0.107 0.000 0.244 50 V C 2.738 178.675 176.094 -0.261 0.000 1.041 50 V CA 2.102 64.296 62.300 -0.177 0.000 1.025 50 V CB -0.969 30.603 31.823 -0.417 0.000 0.656 50 V HN 0.354 nan 8.190 nan 0.000 0.451 51 T N -2.412 111.913 114.554 -0.381 0.000 2.746 51 T HA -0.231 4.055 4.350 -0.107 0.000 0.267 51 T C 1.807 176.394 174.700 -0.189 0.000 1.039 51 T CA 2.134 64.022 62.100 -0.353 0.000 1.142 51 T CB -0.809 67.787 68.868 -0.452 0.000 0.866 51 T HN 0.443 nan 8.240 nan 0.000 0.444 52 T N 1.611 116.085 114.554 -0.133 0.000 2.708 52 T HA -0.007 4.279 4.350 -0.107 0.000 0.266 52 T C 2.240 176.898 174.700 -0.071 0.000 1.037 52 T CA 1.321 63.371 62.100 -0.083 0.000 1.146 52 T CB -0.231 68.596 68.868 -0.069 0.000 0.865 52 T HN 0.421 nan 8.240 nan 0.000 0.435 53 R N 0.411 120.882 120.500 -0.048 0.000 2.073 53 R HA 0.156 4.431 4.340 -0.107 0.000 0.229 53 R C 2.184 178.482 176.300 -0.004 0.000 1.120 53 R CA 0.927 57.033 56.100 0.011 0.000 0.967 53 R CB -0.260 30.128 30.300 0.146 0.000 0.862 53 R HN 0.338 nan 8.270 nan 0.000 0.436 54 L N 0.058 121.217 121.223 -0.107 0.000 2.567 54 L HA 0.178 4.454 4.340 -0.107 0.000 0.225 54 L C 0.099 176.858 176.870 -0.186 0.000 1.119 54 L CA 0.001 54.692 54.840 -0.249 0.000 0.871 54 L CB -0.018 41.670 42.059 -0.618 0.000 1.036 54 L HN 0.156 nan 8.230 nan 0.000 0.459 55 R N 0.957 121.382 120.500 -0.125 0.000 3.336 55 R HA -0.135 4.141 4.340 -0.107 0.000 0.260 55 R C -0.609 175.648 176.300 -0.072 0.000 1.032 55 R CA 0.408 56.463 56.100 -0.076 0.000 0.693 55 R CB -1.645 28.635 30.300 -0.033 0.000 1.134 55 R HN 0.326 nan 8.270 nan 0.000 0.433 56 E N -0.087 120.040 120.200 -0.121 0.000 2.210 56 E HA 0.209 4.495 4.350 -0.107 0.000 0.266 56 E C 0.309 176.855 176.600 -0.091 0.000 0.883 56 E CA -0.806 55.542 56.400 -0.086 0.000 0.761 56 E CB 1.305 30.932 29.700 -0.122 0.000 1.156 56 E HN 0.056 nan 8.360 nan 0.000 0.412 57 N N 1.364 120.054 118.700 -0.018 0.000 2.207 57 N HA -0.092 4.583 4.740 -0.107 0.000 0.182 57 N C 0.091 175.660 175.510 0.099 0.000 1.020 57 N CA 0.976 54.045 53.050 0.032 0.000 0.858 57 N CB 0.445 38.967 38.487 0.059 0.000 0.991 57 N HN 0.516 nan 8.380 nan 0.000 0.427 58 E N 0.161 120.417 120.200 0.092 0.000 2.224 58 E HA 0.467 4.752 4.350 -0.107 0.000 0.265 58 E C -1.502 175.175 176.600 0.128 0.000 0.878 58 E CA -0.642 55.865 56.400 0.179 0.000 0.759 58 E CB 0.950 30.733 29.700 0.139 0.000 1.164 58 E HN 0.055 nan 8.360 nan 0.000 0.414 59 L N 0.587 121.935 121.223 0.208 0.000 2.940 59 L HA 0.650 4.925 4.340 -0.107 0.000 0.270 59 L C -0.916 176.105 176.870 0.250 0.000 1.030 59 L CA -0.822 54.105 54.840 0.144 0.000 0.928 59 L CB 1.500 43.558 42.059 -0.002 0.000 1.506 59 L HN 0.450 nan 8.230 nan 0.000 0.405 60 T N -1.490 113.172 114.554 0.179 0.000 2.924 60 T HA 0.893 5.178 4.350 -0.107 0.000 0.291 60 T C -0.933 173.871 174.700 0.173 0.000 1.045 60 T CA -0.433 61.770 62.100 0.172 0.000 1.015 60 T CB 1.752 70.658 68.868 0.064 0.000 1.103 60 T HN 1.391 nan 8.240 nan 0.000 0.496 61 Y N -0.638 119.704 120.300 0.071 0.000 2.597 61 Y HA 0.804 5.288 4.550 -0.110 0.000 0.340 61 Y C -1.984 173.987 175.900 0.119 0.000 1.097 61 Y CA -1.967 56.154 58.100 0.034 0.000 1.037 61 Y CB 1.557 39.989 38.460 -0.046 0.000 1.305 61 Y HN 0.935 nan 8.280 nan 0.000 0.463 62 Y N 1.192 121.475 120.300 -0.028 0.000 2.479 62 Y HA 0.716 5.199 4.550 -0.111 0.000 0.338 62 Y C -1.603 174.325 175.900 0.047 0.000 1.055 62 Y CA -1.365 56.700 58.100 -0.058 0.000 1.023 62 Y CB 1.742 40.130 38.460 -0.120 0.000 1.287 62 Y HN 1.139 nan 8.280 nan 0.000 0.447 63 c N 4.324 122.640 118.600 -0.475 0.000 2.614 63 c HA 0.915 5.420 4.570 -0.107 0.000 0.320 63 c C -0.555 173.199 174.090 -0.560 0.000 1.200 63 c CA -0.743 55.337 56.329 -0.416 0.000 1.700 63 c CB 0.180 42.541 42.510 -0.247 0.000 2.275 63 c HN 1.059 nan 8.230 nan 0.000 0.492 64 c N 0.908 119.330 118.600 -0.295 0.000 3.321 64 c HA 0.784 5.289 4.570 -0.107 0.000 0.329 64 c C -0.624 173.531 174.090 0.109 0.000 1.394 64 c CA -0.880 55.438 56.329 -0.017 0.000 1.291 64 c CB 1.311 43.812 42.510 -0.014 0.000 1.606 64 c HN 1.040 nan 8.230 nan 0.000 0.463 65 K N -0.313 120.214 120.400 0.213 0.000 2.860 65 K HA 0.406 4.662 4.320 -0.107 0.000 0.204 65 K C -0.403 176.278 176.600 0.135 0.000 1.127 65 K CA -0.418 55.986 56.287 0.196 0.000 1.050 65 K CB 0.274 32.970 32.500 0.326 0.000 0.745 65 K HN 0.444 nan 8.250 nan 0.000 0.459 66 K N 1.165 121.639 120.400 0.123 0.000 2.208 66 K HA 0.281 4.536 4.320 -0.107 0.000 0.247 66 K C -0.845 175.808 176.600 0.087 0.000 0.953 66 K CA -0.829 55.521 56.287 0.105 0.000 0.837 66 K CB 1.426 34.000 32.500 0.123 0.000 1.131 66 K HN 0.100 nan 8.250 nan 0.000 0.431 67 D N 1.943 122.377 120.400 0.056 0.000 2.487 67 D HA 0.008 4.584 4.640 -0.107 0.000 0.243 67 D C 0.768 177.074 176.300 0.010 0.000 1.154 67 D CA 0.539 54.547 54.000 0.012 0.000 0.876 67 D CB 0.175 40.971 40.800 -0.007 0.000 1.161 67 D HN 0.456 nan 8.370 nan 0.000 0.478 68 L N 1.368 122.543 121.223 -0.079 0.000 3.843 68 L HA -0.340 3.935 4.340 -0.107 0.000 0.411 68 L C 1.584 178.595 176.870 0.237 0.000 1.205 68 L CA 0.147 54.883 54.840 -0.174 0.000 0.945 68 L CB -2.174 39.697 42.059 -0.313 0.000 1.929 68 L HN 0.641 nan 8.230 nan 0.000 0.934 69 c N -2.203 116.549 118.600 0.253 0.000 2.539 69 c HA 0.129 4.634 4.570 -0.107 0.000 0.268 69 c C 1.703 175.947 174.090 0.256 0.000 1.395 69 c CA 0.304 56.857 56.329 0.373 0.000 1.757 69 c CB -0.963 41.701 42.510 0.256 0.000 1.851 69 c HN 0.765 nan 8.230 nan 0.000 0.545 70 N N 2.332 121.204 118.700 0.287 0.000 3.303 70 N HA 0.210 4.886 4.740 -0.107 0.000 0.304 70 N C -0.547 175.123 175.510 0.268 0.000 1.302 70 N CA -0.480 52.696 53.050 0.211 0.000 1.213 70 N CB -0.745 37.846 38.487 0.174 0.000 1.481 70 N HN 0.739 nan 8.380 nan 0.000 0.546 71 F N -1.401 118.661 119.950 0.187 0.000 2.497 71 F HA 0.516 4.970 4.527 -0.121 0.000 0.331 71 F C 1.453 177.244 175.800 -0.014 0.000 1.060 71 F CA -1.426 56.607 58.000 0.055 0.000 0.989 71 F CB 0.511 39.556 39.000 0.074 0.000 1.245 71 F HN -0.112 nan 8.300 nan 0.000 0.486 72 N N 0.831 119.630 118.700 0.165 0.000 2.061 72 N HA -0.230 4.445 4.740 -0.107 0.000 0.193 72 N C 1.136 176.658 175.510 0.020 0.000 1.030 72 N CA 2.216 55.295 53.050 0.048 0.000 0.856 72 N CB -0.047 38.461 38.487 0.035 0.000 1.023 72 N HN 0.817 nan 8.380 nan 0.000 0.424 73 E N 0.416 120.720 120.200 0.172 0.000 2.478 73 E HA -0.033 4.253 4.350 -0.107 0.000 0.198 73 E C 1.743 178.292 176.600 -0.085 0.000 1.046 73 E CA 0.295 56.764 56.400 0.114 0.000 0.870 73 E CB -0.008 29.849 29.700 0.261 0.000 0.818 73 E HN 0.388 nan 8.360 nan 0.000 0.527 74 Q N -0.390 119.161 119.800 -0.415 0.000 2.291 74 Q HA 0.011 4.287 4.340 -0.107 0.000 0.205 74 Q C 0.229 175.920 176.000 -0.514 0.000 0.970 74 Q CA 0.689 56.071 55.803 -0.702 0.000 0.876 74 Q CB 0.323 28.365 28.738 -1.159 0.000 0.935 74 Q HN 0.320 nan 8.270 nan 0.000 0.455 75 L N 1.133 122.184 121.223 -0.287 0.000 2.316 75 L HA 0.159 4.435 4.340 -0.107 0.000 0.280 75 L C 1.003 177.810 176.870 -0.105 0.000 1.006 75 L CA -0.236 54.498 54.840 -0.178 0.000 0.836 75 L CB 1.405 43.403 42.059 -0.103 0.000 1.221 75 L HN 0.029 nan 8.230 nan 0.000 0.418 76 E N 2.084 122.229 120.200 -0.092 0.000 2.051 76 E HA -0.160 4.126 4.350 -0.107 0.000 0.192 76 E C 0.598 177.178 176.600 -0.034 0.000 0.991 76 E CA 0.560 56.926 56.400 -0.056 0.000 0.799 76 E CB 0.050 29.720 29.700 -0.049 0.000 0.748 76 E HN 0.705 nan 8.360 nan 0.000 0.449 77 N N 0.000 118.682 118.700 -0.029 0.000 1.763 77 N HA 0.000 4.676 4.740 -0.107 0.000 0.220 77 N CA 0.000 53.045 53.050 -0.007 0.000 0.885 77 N CB 0.000 38.486 38.487 -0.002 0.000 1.341 77 N HN 0.000 nan 8.380 nan 0.000 0.667