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 3f27_1_D DATA FIRST_RESID 68 DATA SEQUENCE IRRPMNAFMV WAKDERKRLA QQNPDLHNAE LSKMLGKSWK ALTLAEKRPF DATA SEQUENCE VEEAERLRVQ HMQDHPNYKY RPRR 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 68 I HA 0.000 nan 4.170 nan 0.000 0.000 68 I C 0.000 176.040 176.117 -0.128 0.000 0.000 68 I CA 0.000 61.151 61.300 -0.248 0.000 0.000 68 I CB 0.000 37.732 38.000 -0.447 0.000 0.000 69 R N 4.664 125.088 120.500 -0.125 0.000 2.312 69 R HA 0.644 4.932 4.340 -0.086 0.000 0.311 69 R C -0.346 175.954 176.300 -0.000 0.000 1.004 69 R CA -0.890 55.198 56.100 -0.020 0.000 0.902 69 R CB 1.136 31.433 30.300 -0.004 0.000 1.073 69 R HN 0.562 nan 8.270 nan 0.000 0.457 70 R N 1.873 122.392 120.500 0.031 0.000 2.705 70 R HA -0.014 4.274 4.340 -0.086 0.000 0.264 70 R C -1.888 174.366 176.300 -0.077 0.000 0.988 70 R CA -0.532 55.540 56.100 -0.046 0.000 1.103 70 R CB -0.353 29.864 30.300 -0.137 0.000 0.950 70 R HN 0.505 nan 8.270 nan 0.000 0.427 71 P HA 0.132 nan 4.420 nan 0.000 0.281 71 P C -0.384 176.881 177.300 -0.059 0.000 1.249 71 P CA -0.304 62.736 63.100 -0.100 0.000 0.810 71 P CB 0.667 32.236 31.700 -0.218 0.000 1.008 72 M N 2.369 121.961 119.600 -0.012 0.000 2.217 72 M HA 0.110 4.538 4.480 -0.086 0.000 0.354 72 M C 0.933 177.237 176.300 0.007 0.000 1.225 72 M CA -0.083 55.213 55.300 -0.007 0.000 1.137 72 M CB 0.207 32.807 32.600 -0.001 0.000 1.576 72 M HN 0.437 nan 8.290 nan 0.000 0.461 73 N N 2.377 121.084 118.700 0.012 0.000 2.364 73 N HA 0.370 5.058 4.740 -0.086 0.000 0.264 73 N C 0.758 176.307 175.510 0.065 0.000 1.263 73 N CA -0.038 53.036 53.050 0.041 0.000 0.959 73 N CB 0.315 38.827 38.487 0.040 0.000 1.204 73 N HN 0.644 nan 8.380 nan 0.000 0.550 74 A N -0.162 122.731 122.820 0.121 0.000 1.915 74 A HA -0.232 4.036 4.320 -0.086 0.000 0.220 74 A C 1.919 179.486 177.584 -0.029 0.000 1.198 74 A CA 1.884 54.035 52.037 0.190 0.000 0.647 74 A CB -1.367 17.851 19.000 0.363 0.000 0.825 74 A HN 0.720 nan 8.150 nan 0.000 0.456 75 F N 0.060 119.770 119.950 -0.399 0.000 2.060 75 F HA -0.167 4.310 4.527 -0.083 0.000 0.295 75 F C 2.314 177.911 175.800 -0.338 0.000 1.120 75 F CA 2.083 59.598 58.000 -0.808 0.000 1.205 75 F CB -0.339 38.182 39.000 -0.797 0.000 0.986 75 F HN 0.111 nan 8.300 nan 0.000 0.470 76 M N 0.295 119.774 119.600 -0.202 0.000 2.108 76 M HA -0.221 4.207 4.480 -0.086 0.000 0.257 76 M C 2.252 178.402 176.300 -0.249 0.000 1.071 76 M CA 1.391 56.547 55.300 -0.240 0.000 1.093 76 M CB -1.823 30.746 32.600 -0.053 0.000 1.345 76 M HN 0.164 nan 8.290 nan 0.000 0.403 77 V N -1.233 118.611 119.914 -0.117 0.000 2.343 77 V HA -0.263 3.805 4.120 -0.086 0.000 0.247 77 V C 2.081 178.137 176.094 -0.063 0.000 1.051 77 V CA 1.962 64.254 62.300 -0.013 0.000 1.036 77 V CB -0.670 31.245 31.823 0.154 0.000 0.654 77 V HN 0.654 nan 8.190 nan 0.000 0.451 78 W N 0.815 121.852 121.300 -0.438 0.000 2.407 78 W HA -0.045 4.550 4.660 -0.108 0.000 0.305 78 W C 2.438 178.624 176.519 -0.555 0.000 1.196 78 W CA 1.696 58.625 57.345 -0.693 0.000 1.311 78 W CB -0.563 28.377 29.460 -0.865 0.000 1.135 78 W HN 0.169 nan 8.180 nan 0.000 0.514 79 A N 1.189 123.534 122.820 -0.791 0.000 1.873 79 A HA -0.309 3.959 4.320 -0.086 0.000 0.218 79 A C 1.980 179.179 177.584 -0.642 0.000 1.193 79 A CA 2.776 54.232 52.037 -0.967 0.000 0.629 79 A CB -1.298 17.020 19.000 -1.136 0.000 0.826 79 A HN 0.366 nan 8.150 nan 0.000 0.447 80 K N 0.022 120.155 120.400 -0.444 0.000 2.071 80 K HA -0.281 3.987 4.320 -0.086 0.000 0.217 80 K C 1.366 177.801 176.600 -0.274 0.000 1.054 80 K CA 2.552 58.671 56.287 -0.279 0.000 0.937 80 K CB -0.400 31.994 32.500 -0.175 0.000 0.719 80 K HN 0.548 nan 8.250 nan 0.000 0.454 81 D N -0.136 120.081 120.400 -0.304 0.000 2.154 81 D HA -0.091 4.497 4.640 -0.086 0.000 0.211 81 D C 1.941 178.027 176.300 -0.356 0.000 0.977 81 D CA 0.732 54.578 54.000 -0.256 0.000 0.869 81 D CB -0.517 40.185 40.800 -0.163 0.000 1.022 81 D HN 0.247 nan 8.370 nan 0.000 0.461 82 E N 0.914 120.766 120.200 -0.579 0.000 2.197 82 E HA -0.275 4.024 4.350 -0.086 0.000 0.205 82 E C 2.107 178.439 176.600 -0.448 0.000 1.029 82 E CA 1.048 57.066 56.400 -0.637 0.000 0.828 82 E CB -0.194 28.748 29.700 -1.263 0.000 0.737 82 E HN 0.306 nan 8.360 nan 0.000 0.464 83 R N 1.168 121.410 120.500 -0.430 0.000 2.075 83 R HA -0.120 4.168 4.340 -0.086 0.000 0.232 83 R C 2.331 178.512 176.300 -0.198 0.000 1.126 83 R CA 1.867 57.798 56.100 -0.281 0.000 0.963 83 R CB -0.182 29.963 30.300 -0.258 0.000 0.858 83 R HN -0.033 nan 8.270 nan 0.000 0.435 84 K N 0.140 120.425 120.400 -0.192 0.000 2.097 84 K HA -0.154 4.115 4.320 -0.086 0.000 0.206 84 K C 2.346 178.874 176.600 -0.121 0.000 1.049 84 K CA 1.141 57.346 56.287 -0.137 0.000 0.933 84 K CB -0.058 32.366 32.500 -0.126 0.000 0.717 84 K HN 0.101 nan 8.250 nan 0.000 0.442 85 R N 0.895 121.306 120.500 -0.147 0.000 2.061 85 R HA -0.066 4.222 4.340 -0.086 0.000 0.230 85 R C 2.365 178.608 176.300 -0.095 0.000 1.140 85 R CA 1.306 57.338 56.100 -0.114 0.000 0.940 85 R CB -0.698 29.522 30.300 -0.133 0.000 0.839 85 R HN 0.263 nan 8.270 nan 0.000 0.429 86 L N 0.461 121.614 121.223 -0.117 0.000 2.081 86 L HA -0.194 4.094 4.340 -0.086 0.000 0.212 86 L C 2.580 179.410 176.870 -0.066 0.000 1.080 86 L CA 1.473 56.264 54.840 -0.082 0.000 0.754 86 L CB -0.572 41.432 42.059 -0.091 0.000 0.893 86 L HN 0.269 nan 8.230 nan 0.000 0.433 87 A N -0.790 121.982 122.820 -0.081 0.000 2.067 87 A HA -0.197 4.071 4.320 -0.086 0.000 0.219 87 A C 2.167 179.721 177.584 -0.050 0.000 1.158 87 A CA 1.248 53.245 52.037 -0.067 0.000 0.661 87 A CB -0.230 18.722 19.000 -0.081 0.000 0.801 87 A HN 0.502 nan 8.150 nan 0.000 0.452 88 Q N -1.016 118.754 119.800 -0.050 0.000 2.089 88 Q HA -0.066 4.222 4.340 -0.086 0.000 0.195 88 Q C 2.104 178.088 176.000 -0.027 0.000 0.963 88 Q CA 1.055 56.835 55.803 -0.037 0.000 0.834 88 Q CB -0.105 28.610 28.738 -0.038 0.000 0.906 88 Q HN 0.584 nan 8.270 nan 0.000 0.452 89 Q N 0.588 120.372 119.800 -0.027 0.000 2.230 89 Q HA -0.004 4.284 4.340 -0.086 0.000 0.202 89 Q C 0.067 176.060 176.000 -0.012 0.000 0.963 89 Q CA 0.804 56.597 55.803 -0.016 0.000 0.866 89 Q CB 0.186 28.916 28.738 -0.013 0.000 0.931 89 Q HN 0.443 nan 8.270 nan 0.000 0.452 90 N N 0.603 119.292 118.700 -0.017 0.000 2.791 90 N HA 0.173 4.861 4.740 -0.086 0.000 0.265 90 N C -2.438 173.062 175.510 -0.015 0.000 1.580 90 N CA -1.099 51.945 53.050 -0.011 0.000 0.809 90 N CB 1.461 39.945 38.487 -0.005 0.000 1.178 90 N HN -0.070 nan 8.380 nan 0.000 0.499 91 P HA -0.148 nan 4.420 nan 0.000 0.222 91 P C 0.997 178.293 177.300 -0.006 0.000 1.147 91 P CA 1.147 64.237 63.100 -0.016 0.000 0.790 91 P CB 0.284 31.977 31.700 -0.013 0.000 0.780 92 D N 0.180 120.581 120.400 0.002 0.000 2.084 92 D HA -0.117 4.471 4.640 -0.086 0.000 0.194 92 D C 1.009 177.325 176.300 0.026 0.000 0.990 92 D CA 0.592 54.600 54.000 0.014 0.000 0.826 92 D CB -0.929 39.879 40.800 0.014 0.000 0.971 92 D HN 0.187 nan 8.370 nan 0.000 0.453 93 L N 1.316 122.553 121.223 0.022 0.000 2.490 93 L HA 0.063 4.352 4.340 -0.086 0.000 0.274 93 L C 0.867 177.767 176.870 0.050 0.000 1.201 93 L CA -0.241 54.623 54.840 0.040 0.000 0.869 93 L CB 0.366 42.441 42.059 0.026 0.000 1.123 93 L HN 0.146 nan 8.230 nan 0.000 0.484 94 H N 2.265 121.334 119.070 -0.001 0.000 2.660 94 H HA -0.014 4.491 4.556 -0.085 0.000 0.374 94 H C 0.857 176.183 175.328 -0.003 0.000 1.291 94 H CA 0.345 56.392 56.048 -0.002 0.000 1.437 94 H CB 0.686 30.448 29.762 0.001 0.000 1.509 94 H HN 0.592 nan 8.280 nan 0.000 0.614 95 N N 1.106 119.383 118.700 -0.706 0.000 2.135 95 N HA -0.109 4.579 4.740 -0.086 0.000 0.186 95 N C 1.816 177.281 175.510 -0.076 0.000 1.027 95 N CA 1.594 54.434 53.050 -0.350 0.000 0.849 95 N CB -0.415 37.820 38.487 -0.420 0.000 1.002 95 N HN 0.670 nan 8.380 nan 0.000 0.425 96 A N 0.438 123.335 122.820 0.129 0.000 1.915 96 A HA -0.267 4.001 4.320 -0.086 0.000 0.220 96 A C 2.184 179.837 177.584 0.116 0.000 1.198 96 A CA 2.195 54.341 52.037 0.181 0.000 0.647 96 A CB -0.964 18.194 19.000 0.263 0.000 0.825 96 A HN 0.479 nan 8.150 nan 0.000 0.456 97 E N -0.118 120.157 120.200 0.125 0.000 2.047 97 E HA -0.101 4.197 4.350 -0.086 0.000 0.191 97 E C 1.919 178.552 176.600 0.056 0.000 0.987 97 E CA 1.107 57.557 56.400 0.083 0.000 0.799 97 E CB -0.375 29.374 29.700 0.083 0.000 0.752 97 E HN 0.591 nan 8.360 nan 0.000 0.449 98 L N 0.156 121.394 121.223 0.026 0.000 2.034 98 L HA -0.308 3.981 4.340 -0.086 0.000 0.217 98 L C 2.495 179.388 176.870 0.037 0.000 1.077 98 L CA 1.705 56.547 54.840 0.002 0.000 0.769 98 L CB -0.707 41.321 42.059 -0.051 0.000 0.890 98 L HN 0.146 nan 8.230 nan 0.000 0.435 99 S N -0.553 115.179 115.700 0.054 0.000 2.368 99 S HA -0.175 4.244 4.470 -0.086 0.000 0.225 99 S C 1.909 176.586 174.600 0.129 0.000 1.030 99 S CA 1.284 59.548 58.200 0.107 0.000 0.999 99 S CB -0.103 63.151 63.200 0.091 0.000 0.844 99 S HN 0.377 nan 8.310 nan 0.000 0.459 100 K N 0.760 121.218 120.400 0.096 0.000 2.057 100 K HA 0.008 4.276 4.320 -0.086 0.000 0.207 100 K C 2.174 178.845 176.600 0.117 0.000 1.049 100 K CA 1.265 57.606 56.287 0.091 0.000 0.931 100 K CB -0.226 32.316 32.500 0.069 0.000 0.714 100 K HN 0.345 nan 8.250 nan 0.000 0.440 101 M N 0.482 120.152 119.600 0.117 0.000 2.156 101 M HA -0.126 4.302 4.480 -0.086 0.000 0.264 101 M C 2.101 178.537 176.300 0.226 0.000 1.067 101 M CA 1.423 56.804 55.300 0.136 0.000 1.131 101 M CB -0.243 32.413 32.600 0.095 0.000 1.368 101 M HN 0.087 nan 8.290 nan 0.000 0.416 102 L N -0.404 120.970 121.223 0.251 0.000 2.046 102 L HA -0.137 4.151 4.340 -0.086 0.000 0.208 102 L C 2.670 179.926 176.870 0.643 0.000 1.077 102 L CA 1.403 56.516 54.840 0.456 0.000 0.747 102 L CB -1.204 41.030 42.059 0.292 0.000 0.896 102 L HN 0.399 nan 8.230 nan 0.000 0.432 103 G N -0.116 108.928 108.800 0.407 0.000 2.421 103 G HA2 -0.215 3.694 3.960 -0.086 0.000 0.216 103 G HA3 -0.215 3.694 3.960 -0.086 0.000 0.216 103 G C 1.646 176.697 174.900 0.252 0.000 1.171 103 G CA 0.455 45.711 45.100 0.261 0.000 0.775 103 G HN 0.221 nan 8.290 nan 0.000 0.543 104 K N 1.123 121.645 120.400 0.203 0.000 2.063 104 K HA -0.108 4.160 4.320 -0.086 0.000 0.208 104 K C 2.835 179.534 176.600 0.165 0.000 1.048 104 K CA 1.716 58.093 56.287 0.150 0.000 0.928 104 K CB -0.513 32.058 32.500 0.117 0.000 0.713 104 K HN 0.512 nan 8.250 nan 0.000 0.442 105 S N -0.130 115.718 115.700 0.248 0.000 2.528 105 S HA -0.050 4.369 4.470 -0.086 0.000 0.219 105 S C 1.633 176.310 174.600 0.127 0.000 0.985 105 S CA -0.493 57.836 58.200 0.214 0.000 0.914 105 S CB -0.426 62.949 63.200 0.292 0.000 0.776 105 S HN 0.468 nan 8.310 nan 0.000 0.526 106 W N 2.941 124.183 121.300 -0.096 0.000 2.378 106 W HA -0.082 4.515 4.660 -0.105 0.000 0.313 106 W C 2.084 178.473 176.519 -0.217 0.000 1.197 106 W CA 1.471 58.586 57.345 -0.383 0.000 1.304 106 W CB -0.258 29.113 29.460 -0.149 0.000 1.148 106 W HN 0.394 nan 8.180 nan 0.000 0.494 107 K N 0.760 121.153 120.400 -0.011 0.000 2.152 107 K HA -0.186 4.082 4.320 -0.086 0.000 0.206 107 K C 1.986 178.494 176.600 -0.152 0.000 1.048 107 K CA 1.778 57.999 56.287 -0.111 0.000 0.933 107 K CB -0.384 32.117 32.500 0.001 0.000 0.721 107 K HN 0.080 nan 8.250 nan 0.000 0.447 108 A N 1.167 123.926 122.820 -0.101 0.000 2.067 108 A HA 0.103 4.372 4.320 -0.086 0.000 0.217 108 A C 0.919 178.409 177.584 -0.157 0.000 1.156 108 A CA 0.143 52.125 52.037 -0.091 0.000 0.683 108 A CB -0.198 18.788 19.000 -0.023 0.000 0.808 108 A HN 0.255 nan 8.150 nan 0.000 0.455 109 L N 1.478 122.538 121.223 -0.272 0.000 2.462 109 L HA 0.068 4.356 4.340 -0.086 0.000 0.272 109 L C 0.601 177.255 176.870 -0.361 0.000 1.166 109 L CA -0.306 54.327 54.840 -0.344 0.000 0.880 109 L CB 0.547 42.263 42.059 -0.571 0.000 1.142 109 L HN 0.115 nan 8.230 nan 0.000 0.473 110 T N 3.239 117.653 114.554 -0.233 0.000 2.856 110 T HA 0.086 4.384 4.350 -0.086 0.000 0.306 110 T C 1.503 176.065 174.700 -0.230 0.000 1.062 110 T CA -0.338 61.646 62.100 -0.193 0.000 1.083 110 T CB 0.734 69.534 68.868 -0.114 0.000 0.984 110 T HN 0.451 nan 8.240 nan 0.000 0.542 111 L N 2.080 123.189 121.223 -0.189 0.000 2.042 111 L HA -0.170 4.118 4.340 -0.086 0.000 0.210 111 L C 2.828 179.631 176.870 -0.111 0.000 1.076 111 L CA 1.715 56.456 54.840 -0.164 0.000 0.749 111 L CB -0.653 41.340 42.059 -0.111 0.000 0.893 111 L HN 0.831 nan 8.230 nan 0.000 0.432 112 A N -0.328 122.442 122.820 -0.083 0.000 1.908 112 A HA -0.245 4.023 4.320 -0.086 0.000 0.218 112 A C 2.155 179.711 177.584 -0.047 0.000 1.181 112 A CA 1.843 53.848 52.037 -0.054 0.000 0.627 112 A CB -0.458 18.516 19.000 -0.043 0.000 0.818 112 A HN 0.492 nan 8.150 nan 0.000 0.445 113 E N -0.097 120.064 120.200 -0.066 0.000 2.051 113 E HA -0.203 4.095 4.350 -0.086 0.000 0.192 113 E C 2.018 178.630 176.600 0.020 0.000 0.991 113 E CA 1.452 57.834 56.400 -0.030 0.000 0.799 113 E CB -0.220 29.439 29.700 -0.068 0.000 0.748 113 E HN 0.634 nan 8.360 nan 0.000 0.449 114 K N 0.809 121.147 120.400 -0.103 0.000 2.209 114 K HA -0.143 4.125 4.320 -0.086 0.000 0.204 114 K C 2.166 178.864 176.600 0.163 0.000 1.048 114 K CA 0.697 56.965 56.287 -0.031 0.000 0.940 114 K CB -0.172 32.086 32.500 -0.403 0.000 0.729 114 K HN 0.018 nan 8.250 nan 0.000 0.451 115 R N 1.454 121.980 120.500 0.043 0.000 2.133 115 R HA -0.179 4.109 4.340 -0.086 0.000 0.245 115 R C -0.995 175.311 176.300 0.010 0.000 1.137 115 R CA 2.047 58.164 56.100 0.029 0.000 0.947 115 R CB -1.107 29.187 30.300 -0.010 0.000 0.865 115 R HN 0.100 nan 8.270 nan 0.000 0.437 116 P HA -0.093 nan 4.420 nan 0.000 0.225 116 P C 0.441 177.564 177.300 -0.294 0.000 1.148 116 P CA 1.256 64.203 63.100 -0.256 0.000 0.779 116 P CB -0.061 31.371 31.700 -0.448 0.000 0.780 117 F N -1.264 118.760 119.950 0.123 0.000 2.179 117 F HA -0.089 4.459 4.527 0.034 0.000 0.292 117 F C 2.335 178.224 175.800 0.148 0.000 1.089 117 F CA 0.629 58.732 58.000 0.173 0.000 1.295 117 F CB -1.284 37.892 39.000 0.293 0.000 1.041 117 F HN -0.335 nan 8.300 nan 0.000 0.487 118 V N 0.436 120.530 119.914 0.299 0.000 2.324 118 V HA -0.318 3.750 4.120 -0.086 0.000 0.250 118 V C 2.066 178.235 176.094 0.125 0.000 1.060 118 V CA 2.145 64.565 62.300 0.200 0.000 1.042 118 V CB -0.746 31.164 31.823 0.145 0.000 0.650 118 V HN 0.364 nan 8.190 nan 0.000 0.450 119 E N -0.171 120.076 120.200 0.079 0.000 2.072 119 E HA -0.264 4.034 4.350 -0.086 0.000 0.191 119 E C 2.276 178.903 176.600 0.044 0.000 0.985 119 E CA 1.355 57.778 56.400 0.038 0.000 0.801 119 E CB -0.118 29.581 29.700 -0.002 0.000 0.750 119 E HN 0.766 nan 8.360 nan 0.000 0.452 120 E N 0.994 121.227 120.200 0.055 0.000 2.051 120 E HA -0.185 4.113 4.350 -0.086 0.000 0.192 120 E C 2.050 178.705 176.600 0.092 0.000 0.991 120 E CA 1.054 57.496 56.400 0.070 0.000 0.799 120 E CB -0.106 29.651 29.700 0.095 0.000 0.748 120 E HN 0.201 nan 8.360 nan 0.000 0.449 121 A N 1.015 123.910 122.820 0.125 0.000 2.032 121 A HA -0.222 4.046 4.320 -0.086 0.000 0.221 121 A C 2.074 179.701 177.584 0.072 0.000 1.165 121 A CA 1.607 53.705 52.037 0.102 0.000 0.645 121 A CB -0.454 18.618 19.000 0.121 0.000 0.807 121 A HN 0.285 nan 8.150 nan 0.000 0.453 122 E N -0.398 119.842 120.200 0.067 0.000 2.051 122 E HA -0.078 4.220 4.350 -0.086 0.000 0.189 122 E C 2.260 178.888 176.600 0.047 0.000 0.979 122 E CA 0.532 56.964 56.400 0.052 0.000 0.803 122 E CB -0.264 29.464 29.700 0.046 0.000 0.761 122 E HN 0.608 nan 8.360 nan 0.000 0.451 123 R N 0.254 120.780 120.500 0.043 0.000 2.113 123 R HA -0.194 4.094 4.340 -0.086 0.000 0.244 123 R C 2.434 178.762 176.300 0.046 0.000 1.142 123 R CA 1.273 57.396 56.100 0.037 0.000 0.953 123 R CB -0.336 29.982 30.300 0.030 0.000 0.860 123 R HN 0.066 nan 8.270 nan 0.000 0.438 124 L N 0.607 121.863 121.223 0.054 0.000 2.012 124 L HA -0.213 4.075 4.340 -0.086 0.000 0.210 124 L C 2.537 179.460 176.870 0.089 0.000 1.073 124 L CA 1.751 56.632 54.840 0.068 0.000 0.748 124 L CB -0.708 41.389 42.059 0.064 0.000 0.891 124 L HN 0.142 nan 8.230 nan 0.000 0.431 125 R N -0.560 119.978 120.500 0.064 0.000 2.081 125 R HA -0.109 4.179 4.340 -0.086 0.000 0.235 125 R C 2.182 178.538 176.300 0.093 0.000 1.131 125 R CA 1.439 57.572 56.100 0.055 0.000 0.960 125 R CB -0.336 29.979 30.300 0.025 0.000 0.856 125 R HN 0.250 nan 8.270 nan 0.000 0.436 126 V N 1.157 121.115 119.914 0.073 0.000 2.261 126 V HA -0.259 3.809 4.120 -0.086 0.000 0.246 126 V C 2.510 178.648 176.094 0.073 0.000 1.047 126 V CA 2.098 64.438 62.300 0.067 0.000 1.015 126 V CB -0.537 31.312 31.823 0.044 0.000 0.642 126 V HN 0.321 nan 8.190 nan 0.000 0.446 127 Q N -0.349 119.490 119.800 0.065 0.000 2.061 127 Q HA -0.246 4.042 4.340 -0.086 0.000 0.204 127 Q C 2.242 178.263 176.000 0.035 0.000 0.984 127 Q CA 2.057 57.881 55.803 0.035 0.000 0.846 127 Q CB -0.741 28.013 28.738 0.027 0.000 0.902 127 Q HN 0.749 nan 8.270 nan 0.000 0.421 128 H N -0.222 118.845 119.070 -0.005 0.000 2.289 128 H HA -0.174 4.328 4.556 -0.089 0.000 0.294 128 H C 1.914 177.256 175.328 0.024 0.000 1.095 128 H CA 2.234 58.292 56.048 0.017 0.000 1.256 128 H CB -0.206 29.581 29.762 0.042 0.000 1.359 128 H HN 0.345 nan 8.280 nan 0.000 0.487 129 M N 0.190 119.936 119.600 0.243 0.000 2.108 129 M HA -0.247 4.181 4.480 -0.086 0.000 0.257 129 M C 2.436 178.774 176.300 0.064 0.000 1.071 129 M CA 1.694 57.100 55.300 0.177 0.000 1.093 129 M CB -0.248 32.430 32.600 0.130 0.000 1.345 129 M HN 0.339 nan 8.290 nan 0.000 0.403 130 Q N 0.282 120.082 119.800 0.000 0.000 2.016 130 Q HA -0.157 4.131 4.340 -0.086 0.000 0.200 130 Q C 1.651 177.560 176.000 -0.151 0.000 0.978 130 Q CA 1.443 57.214 55.803 -0.053 0.000 0.833 130 Q CB -0.713 27.993 28.738 -0.053 0.000 0.895 130 Q HN 0.542 nan 8.270 nan 0.000 0.427 131 D N 0.198 120.417 120.400 -0.302 0.000 2.149 131 D HA -0.101 4.487 4.640 -0.086 0.000 0.198 131 D C 0.242 176.032 176.300 -0.850 0.000 0.990 131 D CA 1.171 54.784 54.000 -0.645 0.000 0.839 131 D CB 0.051 40.316 40.800 -0.891 0.000 0.948 131 D HN 0.358 nan 8.370 nan 0.000 0.460 132 H N -1.242 117.763 119.070 -0.108 0.000 3.036 132 H HA 0.209 4.713 4.556 -0.087 0.000 0.295 132 H C -1.862 173.513 175.328 0.078 0.000 1.124 132 H CA -1.381 54.640 56.048 -0.046 0.000 1.507 132 H CB 1.938 31.610 29.762 -0.150 0.000 1.591 132 H HN -0.063 nan 8.280 nan 0.000 0.510 133 P HA -0.073 nan 4.420 nan 0.000 0.215 133 P C 0.993 178.393 177.300 0.167 0.000 1.157 133 P CA 0.847 64.027 63.100 0.133 0.000 0.859 133 P CB 0.556 32.303 31.700 0.079 0.000 0.786 134 N N -1.741 117.059 118.700 0.167 0.000 2.434 134 N HA -0.030 4.658 4.740 -0.086 0.000 0.196 134 N C -0.149 175.472 175.510 0.185 0.000 1.183 134 N CA -0.106 53.030 53.050 0.143 0.000 0.849 134 N CB -0.950 37.600 38.487 0.105 0.000 0.992 134 N HN 0.171 nan 8.380 nan 0.000 0.460 135 Y N 1.820 122.192 120.300 0.119 0.000 2.587 135 Y HA 0.125 4.624 4.550 -0.086 0.000 0.344 135 Y C -0.034 175.939 175.900 0.121 0.000 1.061 135 Y CA -0.264 57.914 58.100 0.130 0.000 1.370 135 Y CB 0.198 38.787 38.460 0.215 0.000 1.163 135 Y HN -0.268 nan 8.280 nan 0.000 0.527 136 K N 6.660 126.873 120.400 -0.312 0.000 2.185 136 K HA 0.082 4.351 4.320 -0.086 0.000 0.269 136 K C -1.274 174.934 176.600 -0.653 0.000 0.987 136 K CA -0.917 55.130 56.287 -0.400 0.000 0.865 136 K CB 0.933 33.330 32.500 -0.172 0.000 1.090 136 K HN 0.709 nan 8.250 nan 0.000 0.450 137 Y N 3.823 123.672 120.300 -0.752 0.000 2.650 137 Y HA 0.011 4.511 4.550 -0.082 0.000 0.342 137 Y C -0.441 175.347 175.900 -0.188 0.000 1.110 137 Y CA 0.131 57.956 58.100 -0.457 0.000 1.438 137 Y CB 0.258 38.577 38.460 -0.235 0.000 1.181 137 Y HN 0.361 nan 8.280 nan 0.000 0.526 138 R N 7.859 128.186 120.500 -0.287 0.000 2.312 138 R HA 0.361 4.649 4.340 -0.086 0.000 0.310 138 R C -2.168 173.940 176.300 -0.320 0.000 1.064 138 R CA -1.623 54.290 56.100 -0.312 0.000 0.983 138 R CB 0.716 30.943 30.300 -0.121 0.000 1.139 138 R HN 0.552 nan 8.270 nan 0.000 0.536 139 P HA 0.384 nan 4.420 nan 0.000 0.312 139 P C -0.285 176.936 177.300 -0.131 0.000 1.308 139 P CA -0.709 62.225 63.100 -0.277 0.000 0.743 139 P CB 0.808 32.305 31.700 -0.338 0.000 1.364 140 R N -1.199 119.259 120.500 -0.070 0.000 2.962 140 R HA 0.673 4.961 4.340 -0.086 0.000 0.256 140 R C -0.222 176.059 176.300 -0.031 0.000 1.199 140 R CA -0.675 55.400 56.100 -0.042 0.000 1.012 140 R CB 1.652 31.942 30.300 -0.017 0.000 1.289 140 R HN 0.475 nan 8.270 nan 0.000 0.462 141 R N 0.000 120.488 120.500 -0.020 0.000 0.000 141 R HA 0.000 4.288 4.340 -0.086 0.000 0.000 141 R CA 0.000 56.092 56.100 -0.014 0.000 0.000 141 R CB 0.000 30.289 30.300 -0.018 0.000 0.000 141 R HN 0.000 nan 8.270 nan 0.000 0.000