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 3ccs_1_Z DATA FIRST_RESID 34 DATA SEQUENCE SSGRFGARYG RVSRRRVAEI ESEMNEDHAC PNCGEDRVDR QGTGIWQCSY DATA SEQUENCE CDYKFTGGSY KPETPGGKTV RRS 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 34 S HA 0.000 nan 4.470 nan 0.000 0.000 34 S C 0.000 174.466 174.600 -0.224 0.000 0.000 34 S CA 0.000 58.125 58.200 -0.125 0.000 0.000 34 S CB 0.000 63.147 63.200 -0.088 0.000 0.000 35 S N 1.709 117.204 115.700 -0.342 0.000 2.573 35 S HA 0.410 4.880 4.470 -0.000 0.000 0.244 35 S C 1.568 175.818 174.600 -0.584 0.000 0.984 35 S CA 0.133 57.886 58.200 -0.745 0.000 1.001 35 S CB 0.276 62.865 63.200 -1.019 0.000 0.788 35 S HN 0.732 nan 8.310 nan 0.000 0.456 36 G N 2.765 111.408 108.800 -0.262 0.000 2.586 36 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.215 36 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.215 36 G C 1.603 176.481 174.900 -0.036 0.000 1.128 36 G CA 0.138 45.169 45.100 -0.115 0.000 0.774 36 G HN 0.513 nan 8.290 nan 0.000 0.543 37 R N 0.099 120.577 120.500 -0.036 0.000 2.299 37 R HA 0.162 4.502 4.340 -0.000 0.000 0.197 37 R C 1.561 178.073 176.300 0.353 0.000 0.971 37 R CA 0.070 56.243 56.100 0.122 0.000 1.030 37 R CB -0.893 29.480 30.300 0.122 0.000 0.932 37 R HN 0.468 nan 8.270 nan 0.000 0.477 38 F N 1.832 121.857 119.950 0.126 0.000 2.502 38 F HA 0.047 4.574 4.527 0.000 0.000 0.298 38 F C 1.788 177.582 175.800 -0.009 0.000 1.111 38 F CA 0.215 58.356 58.000 0.235 0.000 1.445 38 F CB -0.025 39.184 39.000 0.349 0.000 1.081 38 F HN 0.359 nan 8.300 nan 0.000 0.558 39 G N 1.178 110.078 108.800 0.167 0.000 2.547 39 G HA2 -0.368 3.592 3.960 -0.000 0.000 0.271 39 G HA3 -0.368 3.592 3.960 -0.000 0.000 0.271 39 G C 0.810 175.704 174.900 -0.009 0.000 1.209 39 G CA 0.057 45.178 45.100 0.034 0.000 0.959 39 G HN 0.389 nan 8.290 nan 0.000 0.563 40 A N 0.047 122.828 122.820 -0.066 0.000 2.208 40 A HA 0.411 4.731 4.320 -0.000 0.000 0.209 40 A C 1.587 179.089 177.584 -0.137 0.000 1.161 40 A CA 1.418 53.413 52.037 -0.070 0.000 0.782 40 A CB -0.114 18.850 19.000 -0.060 0.000 0.816 40 A HN 0.652 nan 8.150 nan 0.000 0.477 41 R N -2.736 117.584 120.500 -0.300 0.000 2.580 41 R HA 0.463 4.803 4.340 -0.000 0.000 0.267 41 R C 0.239 176.218 176.300 -0.535 0.000 1.125 41 R CA 0.100 55.848 56.100 -0.587 0.000 1.188 41 R CB 0.044 29.635 30.300 -1.182 0.000 1.155 41 R HN 0.462 nan 8.270 nan 0.000 0.586 42 Y N -1.632 118.653 120.300 -0.026 0.000 2.736 42 Y HA -0.389 4.161 4.550 -0.000 0.000 0.480 42 Y C 0.938 176.842 175.900 0.007 0.000 1.192 42 Y CA 0.973 59.045 58.100 -0.047 0.000 2.762 42 Y CB -1.602 36.767 38.460 -0.151 0.000 1.005 42 Y HN 0.937 nan 8.280 nan 0.000 0.560 43 G N -0.865 108.039 108.800 0.173 0.000 2.355 43 G HA2 0.107 4.067 3.960 -0.000 0.000 0.619 43 G HA3 0.107 4.067 3.960 -0.000 0.000 0.619 43 G C -0.163 174.817 174.900 0.133 0.000 1.337 43 G CA -0.310 44.861 45.100 0.118 0.000 0.993 43 G HN 0.247 nan 8.290 nan 0.000 0.599 44 R N -0.601 119.950 120.500 0.086 0.000 2.103 44 R HA -0.092 4.248 4.340 -0.000 0.000 0.234 44 R C 2.641 178.992 176.300 0.084 0.000 1.132 44 R CA 2.199 58.342 56.100 0.072 0.000 0.925 44 R CB -0.817 29.511 30.300 0.046 0.000 0.842 44 R HN 0.412 nan 8.270 nan 0.000 0.430 45 V N 1.067 121.026 119.914 0.075 0.000 2.660 45 V HA -0.247 3.873 4.120 -0.000 0.000 0.257 45 V C 2.137 178.292 176.094 0.101 0.000 1.088 45 V CA 1.885 64.227 62.300 0.069 0.000 1.106 45 V CB -0.423 31.430 31.823 0.050 0.000 0.686 45 V HN 0.326 nan 8.190 nan 0.000 0.481 46 S N 0.656 116.454 115.700 0.164 0.000 2.357 46 S HA -0.105 4.365 4.470 -0.000 0.000 0.221 46 S C 1.600 176.438 174.600 0.397 0.000 1.031 46 S CA 1.220 59.590 58.200 0.283 0.000 0.982 46 S CB -0.201 63.205 63.200 0.344 0.000 0.853 46 S HN 0.799 nan 8.310 nan 0.000 0.458 47 R N 0.911 121.570 120.500 0.264 0.000 2.721 47 R HA 0.417 4.757 4.340 -0.000 0.000 0.296 47 R C 1.223 177.533 176.300 0.016 0.000 1.174 47 R CA -0.111 56.018 56.100 0.048 0.000 1.129 47 R CB 0.078 30.385 30.300 0.012 0.000 1.316 47 R HN 0.196 nan 8.270 nan 0.000 0.571 48 R N 0.673 121.199 120.500 0.043 0.000 3.275 48 R HA 0.215 4.555 4.340 -0.000 0.000 0.154 48 R C 1.274 177.582 176.300 0.014 0.000 0.843 48 R CA -0.343 55.770 56.100 0.022 0.000 1.027 48 R CB 0.466 30.786 30.300 0.033 0.000 1.423 48 R HN 0.089 nan 8.270 nan 0.000 0.530 49 R N 0.533 121.048 120.500 0.025 0.000 2.323 49 R HA 0.095 4.435 4.340 -0.000 0.000 0.198 49 R C 1.326 177.612 176.300 -0.024 0.000 0.988 49 R CA 0.503 56.607 56.100 0.006 0.000 1.041 49 R CB 0.584 30.892 30.300 0.013 0.000 0.926 49 R HN 0.132 nan 8.270 nan 0.000 0.476 50 V N -1.153 118.756 119.914 -0.009 0.000 3.307 50 V HA 0.126 4.246 4.120 -0.000 0.000 0.244 50 V C 1.835 177.884 176.094 -0.075 0.000 1.196 50 V CA 1.031 63.306 62.300 -0.040 0.000 1.132 50 V CB 0.808 32.682 31.823 0.084 0.000 0.875 50 V HN 0.223 nan 8.190 nan 0.000 0.468 51 A N -0.035 122.742 122.820 -0.071 0.000 2.016 51 A HA -0.086 4.234 4.320 -0.000 0.000 0.217 51 A C 2.032 179.589 177.584 -0.045 0.000 1.162 51 A CA 1.396 53.381 52.037 -0.086 0.000 0.662 51 A CB -0.185 18.762 19.000 -0.090 0.000 0.812 51 A HN 0.562 nan 8.150 nan 0.000 0.450 52 E N -0.413 119.771 120.200 -0.027 0.000 2.122 52 E HA 0.035 4.385 4.350 -0.000 0.000 0.190 52 E C 1.714 178.317 176.600 0.005 0.000 0.977 52 E CA 0.579 56.976 56.400 -0.005 0.000 0.820 52 E CB -0.105 29.597 29.700 0.003 0.000 0.770 52 E HN 0.627 nan 8.360 nan 0.000 0.462 53 I N 1.248 121.804 120.570 -0.023 0.000 2.439 53 I HA -0.179 3.991 4.170 -0.000 0.000 0.251 53 I C 1.309 177.428 176.117 0.003 0.000 1.139 53 I CA 1.107 62.389 61.300 -0.029 0.000 1.438 53 I CB -0.000 37.895 38.000 -0.174 0.000 1.085 53 I HN 0.035 nan 8.210 nan 0.000 0.427 54 E N -0.428 119.759 120.200 -0.022 0.000 2.370 54 E HA 0.043 4.393 4.350 -0.000 0.000 0.194 54 E C 1.312 177.926 176.600 0.024 0.000 1.057 54 E CA -0.100 56.304 56.400 0.007 0.000 1.011 54 E CB 0.492 30.171 29.700 -0.036 0.000 1.132 54 E HN 0.178 nan 8.360 nan 0.000 0.450 55 S N 0.297 116.020 115.700 0.038 0.000 2.691 55 S HA -0.002 4.468 4.470 -0.000 0.000 0.241 55 S C 1.629 176.270 174.600 0.069 0.000 1.077 55 S CA 0.001 58.222 58.200 0.036 0.000 0.900 55 S CB 0.312 63.521 63.200 0.016 0.000 0.805 55 S HN 0.231 nan 8.310 nan 0.000 0.529 56 E N 0.251 120.512 120.200 0.101 0.000 2.385 56 E HA 0.078 4.428 4.350 -0.000 0.000 0.194 56 E C 1.851 178.615 176.600 0.273 0.000 1.013 56 E CA 0.182 56.678 56.400 0.159 0.000 0.866 56 E CB -0.022 29.765 29.700 0.146 0.000 0.832 56 E HN 0.532 nan 8.360 nan 0.000 0.500 57 M N 0.649 120.399 119.600 0.251 0.000 2.156 57 M HA -0.100 4.380 4.480 -0.000 0.000 0.264 57 M C 1.025 177.552 176.300 0.378 0.000 1.067 57 M CA 1.342 56.864 55.300 0.371 0.000 1.131 57 M CB 0.191 32.975 32.600 0.305 0.000 1.368 57 M HN -0.010 nan 8.290 nan 0.000 0.416 58 N N 0.839 119.676 118.700 0.227 0.000 2.515 58 N HA 0.007 4.747 4.740 -0.000 0.000 0.185 58 N C -0.249 175.339 175.510 0.131 0.000 1.109 58 N CA 0.365 53.517 53.050 0.170 0.000 0.903 58 N CB -0.237 38.306 38.487 0.093 0.000 0.969 58 N HN 0.501 nan 8.380 nan 0.000 0.450 59 E N 0.815 121.078 120.200 0.106 0.000 2.422 59 E HA 0.002 4.352 4.350 -0.000 0.000 0.260 59 E C -0.610 175.864 176.600 -0.211 0.000 1.108 59 E CA 0.194 56.527 56.400 -0.113 0.000 0.943 59 E CB 0.480 29.999 29.700 -0.303 0.000 0.961 59 E HN 0.104 nan 8.360 nan 0.000 0.443 60 D N 2.083 122.321 120.400 -0.270 0.000 2.441 60 D HA 0.133 4.773 4.640 -0.000 0.000 0.221 60 D C -0.225 175.913 176.300 -0.269 0.000 1.156 60 D CA 0.054 53.956 54.000 -0.164 0.000 0.896 60 D CB 0.259 41.009 40.800 -0.083 0.000 1.028 60 D HN 0.306 nan 8.370 nan 0.000 0.509 61 H N 0.102 119.179 119.070 0.011 0.000 2.517 61 H HA 0.496 5.052 4.556 -0.000 0.000 0.346 61 H C 0.124 175.452 175.328 0.001 0.000 1.222 61 H CA -0.925 55.118 56.048 -0.008 0.000 1.314 61 H CB 1.206 30.944 29.762 -0.040 0.000 1.609 61 H HN 0.278 nan 8.280 nan 0.000 0.571 62 A N 1.100 123.992 122.820 0.120 0.000 2.396 62 A HA 0.159 4.479 4.320 -0.000 0.000 0.279 62 A C 0.281 177.887 177.584 0.037 0.000 1.165 62 A CA -0.294 51.768 52.037 0.041 0.000 0.824 62 A CB -0.541 18.465 19.000 0.011 0.000 1.100 62 A HN 0.669 nan 8.150 nan 0.000 0.516 63 C N 5.326 124.628 119.300 0.002 0.000 2.482 63 C HA 0.383 4.843 4.460 -0.000 0.000 0.378 63 C C -0.903 173.986 174.990 -0.168 0.000 1.284 63 C CA -1.241 57.744 59.018 -0.056 0.000 1.826 63 C CB 0.013 27.756 27.740 0.005 0.000 2.473 63 C HN 0.801 nan 8.230 nan 0.000 0.562 64 P HA -0.084 nan 4.420 nan 0.000 0.231 64 P C 0.728 177.729 177.300 -0.499 0.000 1.154 64 P CA 1.201 64.120 63.100 -0.302 0.000 0.762 64 P CB 0.062 31.654 31.700 -0.180 0.000 0.790 65 N N -1.322 117.029 118.700 -0.582 0.000 2.178 65 N HA -0.065 4.675 4.740 -0.000 0.000 0.189 65 N C 1.612 176.981 175.510 -0.236 0.000 1.048 65 N CA 1.584 54.328 53.050 -0.510 0.000 0.855 65 N CB -0.745 37.468 38.487 -0.457 0.000 1.028 65 N HN 0.262 nan 8.380 nan 0.000 0.441 66 C N -4.080 115.133 119.300 -0.145 0.000 2.662 66 C HA 0.757 5.217 4.460 -0.000 0.000 0.307 66 C C 1.460 176.394 174.990 -0.094 0.000 1.796 66 C CA 0.613 59.581 59.018 -0.085 0.000 2.153 66 C CB 0.560 28.295 27.740 -0.009 0.000 1.725 66 C HN 0.382 nan 8.230 nan 0.000 0.733 67 G N 0.667 109.401 108.800 -0.111 0.000 4.726 67 G HA2 0.253 4.213 3.960 -0.000 0.000 0.222 67 G HA3 0.253 4.213 3.960 -0.000 0.000 0.222 67 G C -0.717 174.111 174.900 -0.120 0.000 0.744 67 G CA -0.170 44.870 45.100 -0.100 0.000 1.166 67 G HN 0.488 nan 8.290 nan 0.000 0.755 68 E N 0.296 120.394 120.200 -0.171 0.000 2.314 68 E HA 0.461 4.811 4.350 -0.000 0.000 0.262 68 E C 0.680 177.219 176.600 -0.102 0.000 1.093 68 E CA -0.552 55.730 56.400 -0.196 0.000 0.908 68 E CB 0.956 30.421 29.700 -0.391 0.000 1.091 68 E HN 0.041 nan 8.360 nan 0.000 0.425 69 D N 0.972 121.322 120.400 -0.084 0.000 2.213 69 D HA -0.057 4.583 4.640 -0.000 0.000 0.205 69 D C -0.089 176.217 176.300 0.010 0.000 0.961 69 D CA 0.511 54.489 54.000 -0.037 0.000 0.853 69 D CB 0.153 40.922 40.800 -0.051 0.000 0.967 69 D HN 0.184 nan 8.370 nan 0.000 0.496 70 R N 1.033 121.536 120.500 0.006 0.000 2.723 70 R HA 0.110 4.450 4.340 -0.000 0.000 0.358 70 R C -0.621 175.770 176.300 0.151 0.000 0.966 70 R CA 0.160 56.302 56.100 0.069 0.000 1.022 70 R CB -0.044 30.294 30.300 0.062 0.000 0.945 70 R HN -0.141 nan 8.270 nan 0.000 0.420 71 V N 3.674 123.710 119.914 0.204 0.000 2.419 71 V HA 0.176 4.296 4.120 -0.000 0.000 0.287 71 V C -0.523 175.796 176.094 0.376 0.000 1.017 71 V CA -0.872 61.623 62.300 0.326 0.000 0.844 71 V CB 1.621 33.658 31.823 0.357 0.000 1.011 71 V HN 0.590 nan 8.190 nan 0.000 0.429 72 D N 2.611 123.235 120.400 0.373 0.000 2.440 72 D HA 0.581 5.221 4.640 -0.000 0.000 0.258 72 D C 0.030 176.556 176.300 0.377 0.000 1.092 72 D CA -0.594 53.600 54.000 0.323 0.000 1.016 72 D CB 1.212 42.123 40.800 0.185 0.000 1.141 72 D HN 0.392 nan 8.370 nan 0.000 0.552 73 R N 0.593 121.141 120.500 0.080 0.000 2.532 73 R HA 0.220 4.560 4.340 -0.000 0.000 0.295 73 R C 0.194 176.308 176.300 -0.310 0.000 0.968 73 R CA -0.424 55.416 56.100 -0.433 0.000 0.916 73 R CB 0.920 30.844 30.300 -0.628 0.000 1.124 73 R HN 0.272 nan 8.270 nan 0.000 0.463 74 Q N 1.240 120.791 119.800 -0.416 0.000 2.396 74 Q HA 0.279 4.619 4.340 -0.000 0.000 0.220 74 Q C 0.452 176.303 176.000 -0.247 0.000 0.900 74 Q CA 0.875 56.531 55.803 -0.245 0.000 0.925 74 Q CB 1.594 30.218 28.738 -0.190 0.000 1.065 74 Q HN 0.902 nan 8.270 nan 0.000 0.535 75 G N -0.601 107.983 108.800 -0.360 0.000 2.392 75 G HA2 0.022 3.982 3.960 -0.000 0.000 0.260 75 G HA3 0.022 3.982 3.960 -0.000 0.000 0.260 75 G C -1.235 173.471 174.900 -0.324 0.000 1.226 75 G CA -0.607 44.335 45.100 -0.264 0.000 0.913 75 G HN -0.131 nan 8.290 nan 0.000 0.483 76 T N 1.644 116.069 114.554 -0.215 0.000 2.825 76 T HA 0.413 4.763 4.350 -0.000 0.000 0.270 76 T C 1.539 176.095 174.700 -0.240 0.000 0.919 76 T CA 1.860 63.836 62.100 -0.206 0.000 1.159 76 T CB -0.101 68.689 68.868 -0.130 0.000 0.889 76 T HN 2.286 nan 8.240 nan 0.000 0.565 77 G N 3.653 112.272 108.800 -0.300 0.000 2.253 77 G HA2 -0.243 3.716 3.960 -0.000 0.000 0.251 77 G HA3 -0.243 3.716 3.960 -0.000 0.000 0.251 77 G C 0.223 174.954 174.900 -0.280 0.000 0.998 77 G CA -0.357 44.625 45.100 -0.197 0.000 0.621 77 G HN 0.685 nan 8.290 nan 0.000 0.524 78 I N 0.247 120.543 120.570 -0.457 0.000 2.428 78 I HA 0.542 4.712 4.170 -0.000 0.000 0.289 78 I C 0.331 175.967 176.117 -0.802 0.000 1.019 78 I CA -0.619 60.423 61.300 -0.429 0.000 1.351 78 I CB 0.567 38.405 38.000 -0.270 0.000 1.412 78 I HN 0.162 nan 8.210 nan 0.000 0.513 79 W N 4.294 125.408 121.300 -0.310 0.000 2.820 79 W HA 0.629 5.289 4.660 -0.000 0.000 0.350 79 W C -0.060 176.422 176.519 -0.063 0.000 1.116 79 W CA -0.351 56.818 57.345 -0.294 0.000 1.146 79 W CB 1.192 30.218 29.460 -0.723 0.000 1.433 79 W HN 0.284 nan 8.180 nan 0.000 0.561 80 Q N 0.686 120.679 119.800 0.322 0.000 2.882 80 Q HA 0.761 5.101 4.340 -0.000 0.000 0.315 80 Q C -1.625 174.598 176.000 0.372 0.000 1.004 80 Q CA -0.775 55.204 55.803 0.293 0.000 0.777 80 Q CB 2.240 31.071 28.738 0.155 0.000 1.506 80 Q HN 0.617 nan 8.270 nan 0.000 0.489 81 C N 0.931 120.399 119.300 0.280 0.000 3.050 81 C HA 0.522 4.982 4.460 -0.000 0.000 0.416 81 C C 0.626 175.743 174.990 0.212 0.000 0.994 81 C CA 0.339 59.516 59.018 0.265 0.000 1.222 81 C CB 0.516 28.435 27.740 0.300 0.000 1.612 81 C HN 0.891 nan 8.230 nan 0.000 0.550 82 S N 3.417 119.232 115.700 0.192 0.000 2.527 82 S HA -0.025 4.445 4.470 -0.000 0.000 0.222 82 S C 1.121 175.825 174.600 0.174 0.000 0.985 82 S CA 0.539 58.832 58.200 0.155 0.000 0.921 82 S CB -0.238 63.038 63.200 0.127 0.000 0.772 82 S HN 0.929 nan 8.310 nan 0.000 0.529 83 Y N 2.552 122.893 120.300 0.070 0.000 2.433 83 Y HA -0.055 4.495 4.550 -0.000 0.000 0.250 83 Y C 2.710 178.639 175.900 0.048 0.000 1.027 83 Y CA 1.443 59.573 58.100 0.049 0.000 1.040 83 Y CB -0.856 37.629 38.460 0.042 0.000 1.033 83 Y HN 0.444 nan 8.280 nan 0.000 0.469 84 C N 0.301 119.744 119.300 0.238 0.000 2.539 84 C HA 0.167 4.627 4.460 -0.000 0.000 0.271 84 C C 0.059 175.125 174.990 0.126 0.000 1.412 84 C CA -0.028 59.054 59.018 0.107 0.000 1.729 84 C CB -1.536 26.295 27.740 0.151 0.000 1.739 84 C HN 0.696 nan 8.230 nan 0.000 0.570 85 D N -1.449 119.047 120.400 0.160 0.000 2.800 85 D HA -0.224 4.416 4.640 -0.000 0.000 0.232 85 D C -0.422 176.012 176.300 0.223 0.000 1.137 85 D CA 1.036 55.131 54.000 0.158 0.000 0.718 85 D CB -1.936 38.923 40.800 0.098 0.000 1.084 85 D HN 0.767 nan 8.370 nan 0.000 0.432 86 Y N 1.613 121.970 120.300 0.095 0.000 2.594 86 Y HA 0.211 4.761 4.550 -0.000 0.000 0.344 86 Y C 0.710 176.747 175.900 0.230 0.000 1.185 86 Y CA -0.480 57.665 58.100 0.075 0.000 1.565 86 Y CB 0.167 38.588 38.460 -0.066 0.000 1.415 86 Y HN -0.116 nan 8.280 nan 0.000 0.488 87 K N 7.396 127.821 120.400 0.041 0.000 2.285 87 K HA 0.327 4.647 4.320 -0.000 0.000 0.286 87 K C -1.036 175.566 176.600 0.003 0.000 1.072 87 K CA -0.172 56.170 56.287 0.092 0.000 0.913 87 K CB 0.132 32.664 32.500 0.052 0.000 1.067 87 K HN 0.611 nan 8.250 nan 0.000 0.479 88 F N -0.289 119.506 119.950 -0.259 0.000 2.790 88 F HA 0.548 5.075 4.527 -0.000 0.000 0.337 88 F C -0.452 175.349 175.800 0.001 0.000 1.163 88 F CA -1.283 56.562 58.000 -0.258 0.000 0.997 88 F CB 1.065 39.765 39.000 -0.500 0.000 1.437 88 F HN 0.316 nan 8.300 nan 0.000 0.512 89 T N -0.957 113.589 114.554 -0.013 0.000 2.895 89 T HA 0.849 5.199 4.350 -0.000 0.000 0.283 89 T C -0.309 174.345 174.700 -0.076 0.000 1.014 89 T CA -0.169 61.910 62.100 -0.036 0.000 1.037 89 T CB 1.211 70.085 68.868 0.010 0.000 1.006 89 T HN 1.467 nan 8.240 nan 0.000 0.468 90 G N 0.093 108.893 108.800 0.000 0.000 2.441 90 G HA2 0.590 4.550 3.960 -0.000 0.000 0.294 90 G HA3 0.590 4.550 3.960 -0.000 0.000 0.294 90 G C -0.053 174.891 174.900 0.074 0.000 1.393 90 G CA -0.458 44.600 45.100 -0.069 0.000 0.796 90 G HN 0.971 nan 8.290 nan 0.000 0.494 91 G N -0.273 108.522 108.800 -0.008 0.000 2.349 91 G HA2 0.376 4.336 3.960 -0.000 0.000 0.232 91 G HA3 0.376 4.336 3.960 -0.000 0.000 0.232 91 G C 1.411 176.375 174.900 0.106 0.000 1.240 91 G CA 1.084 46.188 45.100 0.008 0.000 0.870 91 G HN 1.453 nan 8.290 nan 0.000 0.528 92 S N 1.734 117.343 115.700 -0.153 0.000 2.381 92 S HA -0.211 4.259 4.470 -0.000 0.000 0.230 92 S C 1.723 176.179 174.600 -0.239 0.000 1.052 92 S CA 2.271 60.241 58.200 -0.383 0.000 1.068 92 S CB -0.316 62.368 63.200 -0.860 0.000 0.918 92 S HN 0.687 nan 8.310 nan 0.000 0.448 93 Y N -0.401 120.025 120.300 0.210 0.000 2.535 93 Y HA 0.422 4.972 4.550 -0.000 0.000 0.266 93 Y C 0.784 176.890 175.900 0.343 0.000 1.088 93 Y CA -0.437 57.818 58.100 0.259 0.000 1.285 93 Y CB 0.426 38.963 38.460 0.129 0.000 1.166 93 Y HN -0.063 nan 8.280 nan 0.000 0.525 94 K N 3.064 123.618 120.400 0.257 0.000 2.316 94 K HA 0.184 4.504 4.320 -0.000 0.000 0.267 94 K C -2.143 174.231 176.600 -0.376 0.000 1.025 94 K CA -1.912 54.339 56.287 -0.060 0.000 0.896 94 K CB 1.335 33.806 32.500 -0.049 0.000 1.124 94 K HN -0.115 nan 8.250 nan 0.000 0.451 95 P HA -0.175 nan 4.420 nan 0.000 0.222 95 P C -0.610 176.240 177.300 -0.750 0.000 1.142 95 P CA 1.242 63.324 63.100 -1.696 0.000 0.788 95 P CB 0.429 30.967 31.700 -1.937 0.000 0.767 96 E N -0.432 119.485 120.200 -0.472 0.000 2.294 96 E HA 0.206 4.556 4.350 -0.000 0.000 0.272 96 E C -0.363 176.149 176.600 -0.147 0.000 0.896 96 E CA -0.426 55.837 56.400 -0.229 0.000 0.802 96 E CB 1.787 31.386 29.700 -0.169 0.000 1.267 96 E HN -0.038 nan 8.360 nan 0.000 0.406 97 T N -0.234 114.266 114.554 -0.090 0.000 2.913 97 T HA 0.280 4.630 4.350 -0.000 0.000 0.287 97 T C -1.992 172.690 174.700 -0.030 0.000 1.008 97 T CA -1.876 60.194 62.100 -0.049 0.000 1.067 97 T CB 1.559 70.406 68.868 -0.034 0.000 0.996 97 T HN 0.049 nan 8.240 nan 0.000 0.513 98 P HA 0.038 nan 4.420 nan 0.000 0.219 98 P C 1.549 178.845 177.300 -0.006 0.000 1.146 98 P CA 0.919 64.014 63.100 -0.008 0.000 0.808 98 P CB -0.189 31.511 31.700 0.000 0.000 0.779 99 G N -1.153 107.643 108.800 -0.006 0.000 2.744 99 G HA2 0.011 3.971 3.960 -0.000 0.000 0.211 99 G HA3 0.011 3.971 3.960 -0.000 0.000 0.211 99 G C 1.499 176.396 174.900 -0.004 0.000 1.146 99 G CA 0.481 45.579 45.100 -0.004 0.000 0.787 99 G HN 0.344 nan 8.290 nan 0.000 0.534 100 G N 0.432 109.226 108.800 -0.010 0.000 2.920 100 G HA2 0.070 4.030 3.960 -0.000 0.000 0.208 100 G HA3 0.070 4.030 3.960 -0.000 0.000 0.208 100 G C 1.499 176.398 174.900 -0.001 0.000 1.159 100 G CA 0.231 45.327 45.100 -0.007 0.000 0.784 100 G HN 0.451 nan 8.290 nan 0.000 0.535 101 K N -0.327 120.071 120.400 -0.003 0.000 2.334 101 K HA 0.082 4.402 4.320 -0.000 0.000 0.195 101 K C 2.220 178.822 176.600 0.003 0.000 1.045 101 K CA 0.551 56.838 56.287 0.000 0.000 1.004 101 K CB 0.301 32.799 32.500 -0.004 0.000 0.837 101 K HN 0.053 nan 8.250 nan 0.000 0.510 102 T N 1.156 115.712 114.554 0.002 0.000 2.995 102 T HA -0.061 4.289 4.350 -0.000 0.000 0.269 102 T C 1.909 176.612 174.700 0.005 0.000 1.091 102 T CA 0.711 62.813 62.100 0.003 0.000 1.128 102 T CB -0.069 68.800 68.868 0.002 0.000 0.891 102 T HN -0.082 nan 8.240 nan 0.000 0.492 103 V N 1.859 121.777 119.914 0.007 0.000 2.380 103 V HA -0.269 3.851 4.120 -0.000 0.000 0.251 103 V C 2.536 178.637 176.094 0.011 0.000 1.063 103 V CA 1.669 63.975 62.300 0.010 0.000 1.055 103 V CB -0.644 31.188 31.823 0.015 0.000 0.657 103 V HN 0.456 nan 8.190 nan 0.000 0.455 104 R N -0.293 120.213 120.500 0.011 0.000 2.082 104 R HA -0.099 4.241 4.340 -0.000 0.000 0.228 104 R C 2.398 178.701 176.300 0.007 0.000 1.140 104 R CA 1.494 57.600 56.100 0.010 0.000 0.920 104 R CB -0.524 29.781 30.300 0.008 0.000 0.828 104 R HN 0.385 nan 8.270 nan 0.000 0.430 105 R N 0.402 120.905 120.500 0.005 0.000 2.313 105 R HA -0.270 4.070 4.340 -0.000 0.000 0.210 105 R C 1.327 177.629 176.300 0.003 0.000 1.096 105 R CA 2.243 58.345 56.100 0.003 0.000 0.681 105 R CB -1.024 29.278 30.300 0.003 0.000 0.918 105 R HN 0.415 nan 8.270 nan 0.000 0.333 106 S N 0.000 115.702 115.700 0.004 0.000 2.498 106 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 106 S CA 0.000 58.202 58.200 0.004 0.000 1.107 106 S CB 0.000 63.202 63.200 0.003 0.000 0.593 106 S HN 0.000 nan 8.310 nan 0.000 0.517