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 3lys_1_F DATA FIRST_RESID 55 DATA SEQUENCE PIKQEISEYF KDWXELYKKN AIDEXTYKGY EQTLKYLKTY XPNVLISEIT DATA SEQUENCE ASSYQRALNK FAETHAKAST KGFHTRVRAS IQCLIEEGRL QKDFTTRAVV DATA SEQUENCE KGLEH 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 55 P HA 0.000 nan 4.420 nan 0.000 0.216 55 P C 0.000 177.305 177.300 0.009 0.000 1.155 55 P CA 0.000 63.103 63.100 0.005 0.000 0.800 55 P CB 0.000 31.698 31.700 -0.004 0.000 0.726 56 I N 1.318 121.889 120.570 0.001 0.000 2.668 56 I HA 0.043 4.213 4.170 0.001 0.000 0.309 56 I C 0.487 176.610 176.117 0.011 0.000 1.195 56 I CA -0.011 61.293 61.300 0.006 0.000 1.919 56 I CB -0.545 37.439 38.000 -0.026 0.000 1.551 56 I HN 0.256 nan 8.210 nan 0.000 0.908 57 K N 7.416 127.831 120.400 0.025 0.000 2.228 57 K HA 0.154 4.474 4.320 0.001 0.000 0.284 57 K C -0.485 176.144 176.600 0.047 0.000 1.088 57 K CA 0.000 56.305 56.287 0.029 0.000 0.941 57 K CB 0.243 32.760 32.500 0.028 0.000 1.158 57 K HN 0.690 nan 8.250 nan 0.000 0.438 58 Q N 2.888 122.719 119.800 0.052 0.000 2.527 58 Q HA 0.132 4.472 4.340 0.001 0.000 0.280 58 Q C -1.440 174.617 176.000 0.095 0.000 0.977 58 Q CA -0.808 55.046 55.803 0.085 0.000 0.837 58 Q CB 1.432 30.244 28.738 0.123 0.000 1.454 58 Q HN 0.535 nan 8.270 nan 0.000 0.387 59 E N 1.887 122.157 120.200 0.118 0.000 2.373 59 E HA 0.034 4.384 4.350 0.001 0.000 0.267 59 E C 0.773 177.483 176.600 0.184 0.000 1.032 59 E CA -0.099 56.377 56.400 0.125 0.000 0.889 59 E CB 1.018 30.791 29.700 0.121 0.000 0.984 59 E HN 0.536 nan 8.360 nan 0.000 0.425 60 I N 3.056 123.730 120.570 0.172 0.000 2.151 60 I HA -0.344 3.826 4.170 0.001 0.000 0.243 60 I C 2.090 178.392 176.117 0.309 0.000 1.080 60 I CA 2.124 63.567 61.300 0.238 0.000 1.339 60 I CB -0.355 37.759 38.000 0.190 0.000 1.039 60 I HN 0.607 nan 8.210 nan 0.000 0.409 61 S N -0.216 115.626 115.700 0.236 0.000 2.351 61 S HA -0.304 4.166 4.470 0.001 0.000 0.220 61 S C 2.085 176.852 174.600 0.278 0.000 1.035 61 S CA 1.458 59.800 58.200 0.237 0.000 1.031 61 S CB -1.117 62.188 63.200 0.175 0.000 0.928 61 S HN 0.685 nan 8.310 nan 0.000 0.433 62 E N 0.470 120.810 120.200 0.234 0.000 2.049 62 E HA -0.268 4.082 4.350 0.001 0.000 0.198 62 E C 2.018 178.769 176.600 0.252 0.000 1.007 62 E CA 1.633 58.162 56.400 0.215 0.000 0.809 62 E CB -0.410 29.397 29.700 0.179 0.000 0.749 62 E HN 0.737 nan 8.360 nan 0.000 0.450 63 Y N 0.060 120.476 120.300 0.192 0.000 2.128 63 Y HA -0.293 4.258 4.550 0.002 0.000 0.284 63 Y C 2.020 178.088 175.900 0.281 0.000 1.154 63 Y CA 2.089 60.309 58.100 0.201 0.000 1.149 63 Y CB -0.658 37.897 38.460 0.159 0.000 0.976 63 Y HN 0.176 nan 8.280 nan 0.000 0.505 64 F N 1.408 121.404 119.950 0.078 0.000 2.087 64 F HA -0.307 4.221 4.527 0.000 0.000 0.299 64 F C 2.585 178.447 175.800 0.103 0.000 1.100 64 F CA 2.545 60.580 58.000 0.057 0.000 1.226 64 F CB -0.474 38.625 39.000 0.166 0.000 0.983 64 F HN 0.086 nan 8.300 nan 0.000 0.479 65 K N 0.224 120.785 120.400 0.267 0.000 2.009 65 K HA -0.269 4.051 4.320 0.001 0.000 0.210 65 K C 2.174 178.789 176.600 0.024 0.000 1.049 65 K CA 1.936 58.319 56.287 0.160 0.000 0.929 65 K CB -0.690 31.916 32.500 0.176 0.000 0.714 65 K HN 0.303 nan 8.250 nan 0.000 0.440 66 D N 0.340 120.745 120.400 0.007 0.000 2.127 66 D HA -0.221 4.419 4.640 0.001 0.000 0.190 66 D C 0.742 176.997 176.300 -0.075 0.000 1.000 66 D CA 1.057 55.043 54.000 -0.023 0.000 0.839 66 D CB -0.290 40.514 40.800 0.007 0.000 0.955 66 D HN 0.255 nan 8.370 nan 0.000 0.446 70 L N -0.039 121.023 121.223 -0.268 0.000 2.185 70 L HA 0.091 4.432 4.340 0.001 0.000 0.198 70 L C 1.590 178.137 176.870 -0.539 0.000 1.079 70 L CA 1.153 55.766 54.840 -0.379 0.000 0.780 70 L CB -0.012 41.832 42.059 -0.359 0.000 0.955 70 L HN 0.119 nan 8.230 nan 0.000 0.462 71 Y N -1.293 118.657 120.300 -0.584 0.000 2.462 71 Y HA 0.089 4.639 4.550 0.000 0.000 0.261 71 Y C 2.016 177.586 175.900 -0.550 0.000 1.146 71 Y CA 0.086 57.860 58.100 -0.543 0.000 1.283 71 Y CB 0.083 38.178 38.460 -0.607 0.000 1.090 71 Y HN -0.016 nan 8.280 nan 0.000 0.526 72 K N -0.485 119.629 120.400 -0.476 0.000 2.362 72 K HA 0.113 4.433 4.320 0.001 0.000 0.203 72 K C 1.720 178.126 176.600 -0.323 0.000 1.198 72 K CA 0.152 56.174 56.287 -0.442 0.000 0.908 72 K CB 0.103 32.177 32.500 -0.710 0.000 1.236 72 K HN -0.298 nan 8.250 nan 0.000 0.487 73 K N 1.446 121.659 120.400 -0.312 0.000 2.551 73 K HA -0.252 4.068 4.320 0.001 0.000 0.219 73 K C 1.083 177.349 176.600 -0.556 0.000 0.676 73 K CA 2.223 58.158 56.287 -0.586 0.000 0.864 73 K CB -1.065 31.200 32.500 -0.391 0.000 0.310 73 K HN 0.245 nan 8.250 nan 0.000 1.031 74 N N 0.347 118.825 118.700 -0.371 0.000 2.521 74 N HA -0.023 4.717 4.740 0.001 0.000 0.188 74 N C 1.344 176.729 175.510 -0.208 0.000 1.146 74 N CA 0.749 53.634 53.050 -0.275 0.000 0.893 74 N CB 0.161 38.520 38.487 -0.213 0.000 0.975 74 N HN 0.375 nan 8.380 nan 0.000 0.451 75 A N 0.692 123.384 122.820 -0.213 0.000 1.903 75 A HA 0.074 4.394 4.320 0.001 0.000 0.213 75 A C 1.145 178.656 177.584 -0.122 0.000 1.185 75 A CA 0.422 52.366 52.037 -0.155 0.000 0.628 75 A CB 0.029 18.934 19.000 -0.158 0.000 0.830 75 A HN 0.175 nan 8.150 nan 0.000 0.446 76 I N -0.178 120.311 120.570 -0.136 0.000 2.934 76 I HA 0.322 4.492 4.170 0.001 0.000 0.315 76 I C 0.084 176.174 176.117 -0.043 0.000 0.997 76 I CA -1.243 60.015 61.300 -0.070 0.000 1.184 76 I CB 0.950 38.913 38.000 -0.061 0.000 1.400 76 I HN 0.272 nan 8.210 nan 0.000 0.549 77 D N 2.797 123.202 120.400 0.008 0.000 2.443 77 D HA -0.033 4.607 4.640 0.001 0.000 0.234 77 D C -0.081 176.248 176.300 0.049 0.000 1.172 77 D CA 0.206 54.221 54.000 0.025 0.000 0.878 77 D CB 0.545 41.376 40.800 0.050 0.000 1.204 77 D HN 0.498 nan 8.370 nan 0.000 0.453 81 Y N 3.191 123.565 120.300 0.124 0.000 2.333 81 Y HA 0.025 4.576 4.550 0.000 0.000 0.290 81 Y C 2.118 178.140 175.900 0.204 0.000 1.144 81 Y CA 1.294 59.466 58.100 0.119 0.000 1.228 81 Y CB -0.007 38.452 38.460 -0.002 0.000 0.985 81 Y HN -0.044 nan 8.280 nan 0.000 0.542 82 K N -0.113 120.408 120.400 0.201 0.000 2.113 82 K HA -0.167 4.154 4.320 0.001 0.000 0.208 82 K C 2.319 178.960 176.600 0.068 0.000 1.047 82 K CA 1.205 57.555 56.287 0.105 0.000 0.928 82 K CB -1.154 31.411 32.500 0.108 0.000 0.716 82 K HN 0.524 nan 8.250 nan 0.000 0.446 83 G N 0.073 108.952 108.800 0.131 0.000 2.440 83 G HA2 -0.256 3.705 3.960 0.001 0.000 0.218 83 G HA3 -0.256 3.705 3.960 0.001 0.000 0.218 83 G C 1.377 176.311 174.900 0.058 0.000 1.154 83 G CA 0.700 45.853 45.100 0.088 0.000 0.767 83 G HN 0.249 nan 8.290 nan 0.000 0.552 84 Y N 1.284 121.583 120.300 -0.003 0.000 2.242 84 Y HA -0.006 4.544 4.550 0.000 0.000 0.291 84 Y C 2.871 178.805 175.900 0.056 0.000 1.137 84 Y CA 1.342 59.499 58.100 0.095 0.000 1.181 84 Y CB -0.139 38.273 38.460 -0.080 0.000 0.989 84 Y HN 0.330 nan 8.280 nan 0.000 0.527 85 E N -0.360 119.827 120.200 -0.022 0.000 2.106 85 E HA -0.264 4.086 4.350 0.001 0.000 0.192 85 E C 1.995 178.589 176.600 -0.010 0.000 0.984 85 E CA 1.226 57.608 56.400 -0.030 0.000 0.806 85 E CB -0.159 29.496 29.700 -0.075 0.000 0.750 85 E HN 0.379 nan 8.360 nan 0.000 0.458 86 Q N 1.010 120.775 119.800 -0.057 0.000 2.016 86 Q HA -0.112 4.228 4.340 0.001 0.000 0.200 86 Q C 2.114 177.966 176.000 -0.248 0.000 0.978 86 Q CA 2.161 57.830 55.803 -0.224 0.000 0.833 86 Q CB -0.575 28.032 28.738 -0.218 0.000 0.895 86 Q HN 0.102 nan 8.270 nan 0.000 0.427 87 T N 1.499 116.040 114.554 -0.022 0.000 2.759 87 T HA -0.166 4.185 4.350 0.001 0.000 0.269 87 T C 1.614 176.282 174.700 -0.054 0.000 1.042 87 T CA 1.303 63.464 62.100 0.101 0.000 1.140 87 T CB -0.433 68.419 68.868 -0.027 0.000 0.864 87 T HN 0.321 nan 8.240 nan 0.000 0.455 88 L N 1.507 122.713 121.223 -0.027 0.000 1.994 88 L HA -0.001 4.339 4.340 0.001 0.000 0.208 88 L C 2.311 179.222 176.870 0.068 0.000 1.071 88 L CA 1.994 56.861 54.840 0.045 0.000 0.745 88 L CB -0.705 41.517 42.059 0.271 0.000 0.892 88 L HN 0.071 nan 8.230 nan 0.000 0.431 89 K N -1.274 119.143 120.400 0.028 0.000 2.001 89 K HA -0.273 4.047 4.320 0.001 0.000 0.214 89 K C 2.197 178.873 176.600 0.127 0.000 1.050 89 K CA 2.418 58.718 56.287 0.022 0.000 0.934 89 K CB -0.687 31.756 32.500 -0.094 0.000 0.718 89 K HN 0.503 nan 8.250 nan 0.000 0.443 90 Y N 0.239 120.598 120.300 0.099 0.000 2.069 90 Y HA -0.318 4.233 4.550 0.000 0.000 0.278 90 Y C 2.382 178.379 175.900 0.161 0.000 1.175 90 Y CA 0.668 58.841 58.100 0.122 0.000 1.134 90 Y CB -0.212 38.191 38.460 -0.095 0.000 0.965 90 Y HN 0.141 nan 8.280 nan 0.000 0.498 91 L N 0.751 122.174 121.223 0.333 0.000 2.013 91 L HA -0.275 4.065 4.340 0.001 0.000 0.212 91 L C 2.092 179.092 176.870 0.217 0.000 1.073 91 L CA 1.850 56.857 54.840 0.278 0.000 0.753 91 L CB -0.613 41.519 42.059 0.123 0.000 0.890 91 L HN 0.113 nan 8.230 nan 0.000 0.432 92 K N -1.744 118.760 120.400 0.173 0.000 2.147 92 K HA -0.134 4.186 4.320 0.001 0.000 0.205 92 K C 1.795 178.461 176.600 0.109 0.000 1.049 92 K CA 1.682 58.047 56.287 0.131 0.000 0.936 92 K CB -0.297 32.268 32.500 0.107 0.000 0.722 92 K HN 0.428 nan 8.250 nan 0.000 0.446 93 T N 0.392 115.022 114.554 0.126 0.000 2.673 93 T HA -0.069 4.281 4.350 0.001 0.000 0.248 93 T C 0.880 175.564 174.700 -0.028 0.000 1.080 93 T CA 0.823 62.934 62.100 0.017 0.000 1.203 93 T CB -0.431 68.427 68.868 -0.017 0.000 0.893 93 T HN 0.010 nan 8.240 nan 0.000 0.404 97 N N 0.719 119.449 118.700 0.051 0.000 2.523 97 N HA 0.151 4.891 4.740 0.001 0.000 0.208 97 N C 0.280 175.818 175.510 0.047 0.000 1.313 97 N CA 0.334 53.414 53.050 0.050 0.000 0.853 97 N CB -0.019 38.491 38.487 0.038 0.000 1.090 97 N HN 0.135 nan 8.380 nan 0.000 0.463 98 V N 1.712 121.658 119.914 0.054 0.000 2.485 98 V HA 0.005 4.125 4.120 0.001 0.000 0.287 98 V C 0.651 176.772 176.094 0.044 0.000 1.022 98 V CA -0.339 61.984 62.300 0.039 0.000 1.067 98 V CB 0.324 32.172 31.823 0.043 0.000 0.967 98 V HN 0.089 nan 8.190 nan 0.000 0.479 99 L N 4.943 126.180 121.223 0.024 0.000 2.305 99 L HA 0.324 4.664 4.340 0.001 0.000 0.281 99 L C 1.093 177.969 176.870 0.010 0.000 1.085 99 L CA 0.196 55.052 54.840 0.027 0.000 0.813 99 L CB 1.033 43.103 42.059 0.019 0.000 1.157 99 L HN 0.606 nan 8.230 nan 0.000 0.436 100 I N 2.106 122.692 120.570 0.027 0.000 2.236 100 I HA -0.307 3.864 4.170 0.001 0.000 0.249 100 I C 2.196 178.329 176.117 0.025 0.000 1.102 100 I CA 2.066 63.384 61.300 0.029 0.000 1.365 100 I CB 0.053 38.034 38.000 -0.032 0.000 1.051 100 I HN 0.859 nan 8.210 nan 0.000 0.420 101 S N -1.261 114.442 115.700 0.004 0.000 2.607 101 S HA 0.010 4.481 4.470 0.001 0.000 0.224 101 S C 1.563 176.157 174.600 -0.010 0.000 0.969 101 S CA 0.661 58.863 58.200 0.004 0.000 0.927 101 S CB -0.455 62.745 63.200 0.000 0.000 0.772 101 S HN 0.654 nan 8.310 nan 0.000 0.533 102 E N 0.565 120.745 120.200 -0.034 0.000 2.389 102 E HA 0.304 4.655 4.350 0.001 0.000 0.199 102 E C -0.083 176.449 176.600 -0.113 0.000 0.978 102 E CA -0.223 56.146 56.400 -0.051 0.000 0.912 102 E CB 0.148 29.825 29.700 -0.037 0.000 0.907 102 E HN 0.562 nan 8.360 nan 0.000 0.494 103 I N 2.760 123.204 120.570 -0.209 0.000 2.683 103 I HA -0.049 4.122 4.170 0.001 0.000 0.286 103 I C 0.662 176.510 176.117 -0.449 0.000 1.175 103 I CA 0.376 61.386 61.300 -0.484 0.000 1.429 103 I CB 0.246 37.623 38.000 -1.039 0.000 1.371 103 I HN 0.016 nan 8.210 nan 0.000 0.569 104 T N 1.935 116.288 114.554 -0.335 0.000 2.916 104 T HA 0.591 4.941 4.350 0.001 0.000 0.292 104 T C 0.843 175.526 174.700 -0.028 0.000 1.064 104 T CA -0.336 61.696 62.100 -0.113 0.000 1.011 104 T CB 1.881 70.723 68.868 -0.043 0.000 1.152 104 T HN 0.570 nan 8.240 nan 0.000 0.510 105 A N 1.241 124.126 122.820 0.109 0.000 1.986 105 A HA -0.038 4.283 4.320 0.001 0.000 0.220 105 A C 2.411 180.073 177.584 0.130 0.000 1.171 105 A CA 2.315 54.459 52.037 0.178 0.000 0.640 105 A CB -1.428 17.651 19.000 0.133 0.000 0.811 105 A HN 0.811 nan 8.150 nan 0.000 0.451 106 S N -0.588 115.147 115.700 0.059 0.000 2.348 106 S HA -0.067 4.403 4.470 0.001 0.000 0.219 106 S C 2.304 176.912 174.600 0.013 0.000 1.033 106 S CA 1.061 59.279 58.200 0.030 0.000 0.974 106 S CB -0.328 62.879 63.200 0.012 0.000 0.868 106 S HN 0.626 nan 8.310 nan 0.000 0.459 107 S N 0.730 116.421 115.700 -0.014 0.000 2.377 107 S HA -0.208 4.263 4.470 0.001 0.000 0.224 107 S C 1.607 176.200 174.600 -0.011 0.000 1.042 107 S CA 1.875 60.053 58.200 -0.037 0.000 1.086 107 S CB -0.645 62.494 63.200 -0.102 0.000 0.995 107 S HN 0.613 nan 8.310 nan 0.000 0.428 108 Y N 1.905 122.122 120.300 -0.137 0.000 2.114 108 Y HA -0.308 4.243 4.550 0.001 0.000 0.282 108 Y C 2.738 178.643 175.900 0.008 0.000 1.165 108 Y CA 2.273 60.341 58.100 -0.054 0.000 1.148 108 Y CB -0.454 38.032 38.460 0.043 0.000 0.972 108 Y HN 0.203 nan 8.280 nan 0.000 0.504 109 Q N 0.872 120.656 119.800 -0.027 0.000 2.096 109 Q HA -0.235 4.105 4.340 0.001 0.000 0.204 109 Q C 2.355 178.277 176.000 -0.129 0.000 0.982 109 Q CA 2.090 57.827 55.803 -0.111 0.000 0.850 109 Q CB -0.420 28.314 28.738 -0.007 0.000 0.901 109 Q HN 0.506 nan 8.270 nan 0.000 0.422 110 R N -0.960 119.496 120.500 -0.074 0.000 2.075 110 R HA -0.049 4.291 4.340 0.001 0.000 0.232 110 R C 2.073 178.340 176.300 -0.056 0.000 1.126 110 R CA 1.277 57.347 56.100 -0.050 0.000 0.963 110 R CB -0.407 29.880 30.300 -0.022 0.000 0.858 110 R HN 0.324 nan 8.270 nan 0.000 0.435 111 A N 0.635 123.410 122.820 -0.075 0.000 1.902 111 A HA -0.153 4.167 4.320 0.001 0.000 0.217 111 A C 1.981 179.481 177.584 -0.139 0.000 1.181 111 A CA 1.084 53.094 52.037 -0.045 0.000 0.623 111 A CB -0.487 18.507 19.000 -0.011 0.000 0.818 111 A HN 0.282 nan 8.150 nan 0.000 0.443 112 L N 0.482 121.539 121.223 -0.276 0.000 2.083 112 L HA -0.164 4.177 4.340 0.001 0.000 0.209 112 L C 2.210 178.998 176.870 -0.137 0.000 1.083 112 L CA 1.602 56.265 54.840 -0.295 0.000 0.752 112 L CB -0.717 41.072 42.059 -0.451 0.000 0.899 112 L HN 0.392 nan 8.230 nan 0.000 0.433 113 N N -0.377 118.261 118.700 -0.102 0.000 2.058 113 N HA -0.224 4.516 4.740 0.001 0.000 0.191 113 N C 1.875 177.379 175.510 -0.010 0.000 1.037 113 N CA 1.117 54.139 53.050 -0.047 0.000 0.848 113 N CB -0.205 38.258 38.487 -0.040 0.000 1.021 113 N HN 0.130 nan 8.380 nan 0.000 0.422 114 K N 1.174 121.582 120.400 0.012 0.000 2.089 114 K HA -0.149 4.171 4.320 0.001 0.000 0.210 114 K C 1.873 178.526 176.600 0.088 0.000 1.048 114 K CA 1.103 57.435 56.287 0.075 0.000 0.926 114 K CB -0.803 31.788 32.500 0.152 0.000 0.714 114 K HN 0.151 nan 8.250 nan 0.000 0.448 115 F N 0.258 120.058 119.950 -0.252 0.000 2.186 115 F HA -0.002 4.526 4.527 0.001 0.000 0.299 115 F C 1.874 177.572 175.800 -0.169 0.000 1.090 115 F CA 1.415 59.110 58.000 -0.508 0.000 1.307 115 F CB -0.515 37.852 39.000 -1.055 0.000 1.019 115 F HN 0.092 nan 8.300 nan 0.000 0.489 116 A N 0.506 123.368 122.820 0.070 0.000 2.067 116 A HA -0.185 4.135 4.320 0.001 0.000 0.219 116 A C 1.804 179.363 177.584 -0.042 0.000 1.158 116 A CA 1.387 53.450 52.037 0.044 0.000 0.661 116 A CB -1.050 17.973 19.000 0.038 0.000 0.801 116 A HN 0.674 nan 8.150 nan 0.000 0.452 117 E N -0.237 119.927 120.200 -0.060 0.000 2.416 117 E HA 0.020 4.370 4.350 0.001 0.000 0.189 117 E C 0.376 176.888 176.600 -0.146 0.000 1.091 117 E CA 0.916 57.268 56.400 -0.080 0.000 0.889 117 E CB -0.456 29.214 29.700 -0.051 0.000 1.015 117 E HN 0.506 nan 8.360 nan 0.000 0.479 118 T N -3.071 111.332 114.554 -0.253 0.000 3.502 118 T HA 0.132 4.482 4.350 0.001 0.000 0.310 118 T C -0.152 174.049 174.700 -0.831 0.000 0.902 118 T CA -0.564 61.265 62.100 -0.452 0.000 0.964 118 T CB -0.118 68.469 68.868 -0.468 0.000 1.200 118 T HN 0.149 nan 8.240 nan 0.000 0.599 119 H N 0.414 119.279 119.070 -0.342 0.000 2.961 119 H HA 0.753 5.310 4.556 0.001 0.000 0.371 119 H C -0.281 174.976 175.328 -0.119 0.000 1.190 119 H CA -0.777 55.085 56.048 -0.311 0.000 1.138 119 H CB 2.055 31.424 29.762 -0.655 0.000 1.816 119 H HN 0.347 nan 8.280 nan 0.000 0.551 120 A N 1.247 124.119 122.820 0.086 0.000 2.346 120 A HA 0.102 4.422 4.320 0.001 0.000 0.252 120 A C 1.663 179.317 177.584 0.115 0.000 1.089 120 A CA -0.103 51.984 52.037 0.084 0.000 0.797 120 A CB 0.521 19.572 19.000 0.085 0.000 1.047 120 A HN 0.865 nan 8.150 nan 0.000 0.494 121 K N 0.535 120.991 120.400 0.093 0.000 1.991 121 K HA -0.183 4.137 4.320 0.001 0.000 0.212 121 K C 2.093 178.751 176.600 0.096 0.000 1.049 121 K CA 1.750 58.089 56.287 0.087 0.000 0.932 121 K CB -0.447 32.093 32.500 0.067 0.000 0.717 121 K HN 0.767 nan 8.250 nan 0.000 0.441 122 A N 0.574 123.448 122.820 0.090 0.000 1.927 122 A HA -0.248 4.072 4.320 0.001 0.000 0.220 122 A C 2.220 179.874 177.584 0.116 0.000 1.185 122 A CA 2.508 54.599 52.037 0.090 0.000 0.639 122 A CB -1.036 18.013 19.000 0.081 0.000 0.820 122 A HN 0.515 nan 8.150 nan 0.000 0.451 123 S N -1.789 114.000 115.700 0.148 0.000 2.355 123 S HA -0.156 4.314 4.470 0.001 0.000 0.222 123 S C 2.220 176.953 174.600 0.221 0.000 1.031 123 S CA 2.233 60.553 58.200 0.201 0.000 0.993 123 S CB -0.678 62.667 63.200 0.242 0.000 0.859 123 S HN 0.666 nan 8.310 nan 0.000 0.453 124 T N 0.946 115.658 114.554 0.265 0.000 2.788 124 T HA -0.114 4.237 4.350 0.001 0.000 0.268 124 T C 1.845 176.582 174.700 0.061 0.000 1.044 124 T CA 1.965 64.181 62.100 0.193 0.000 1.139 124 T CB -0.447 68.576 68.868 0.258 0.000 0.867 124 T HN 0.535 nan 8.240 nan 0.000 0.454 125 K N -0.221 120.237 120.400 0.096 0.000 2.032 125 K HA -0.062 4.258 4.320 0.001 0.000 0.209 125 K C 2.427 179.082 176.600 0.093 0.000 1.048 125 K CA 1.619 57.966 56.287 0.100 0.000 0.927 125 K CB -0.860 31.692 32.500 0.087 0.000 0.712 125 K HN 0.416 nan 8.250 nan 0.000 0.441 126 G N 0.828 109.677 108.800 0.082 0.000 2.440 126 G HA2 -0.303 3.657 3.960 0.001 0.000 0.218 126 G HA3 -0.303 3.657 3.960 0.001 0.000 0.218 126 G C 1.314 176.226 174.900 0.021 0.000 1.154 126 G CA 0.869 46.000 45.100 0.052 0.000 0.767 126 G HN 0.417 nan 8.290 nan 0.000 0.552 127 F N 1.547 121.406 119.950 -0.151 0.000 2.046 127 F HA -0.128 4.399 4.527 0.001 0.000 0.297 127 F C 2.443 178.137 175.800 -0.176 0.000 1.123 127 F CA 2.004 59.842 58.000 -0.270 0.000 1.199 127 F CB -0.964 37.606 39.000 -0.716 0.000 0.972 127 F HN 0.323 nan 8.300 nan 0.000 0.474 128 H N -0.305 118.576 119.070 -0.314 0.000 2.254 128 H HA -0.200 4.357 4.556 0.000 0.000 0.294 128 H C 2.533 177.738 175.328 -0.204 0.000 1.071 128 H CA 3.166 59.067 56.048 -0.244 0.000 1.228 128 H CB -1.149 28.588 29.762 -0.043 0.000 1.358 128 H HN 0.400 nan 8.280 nan 0.000 0.495 129 T N -0.136 114.229 114.554 -0.316 0.000 2.620 129 T HA -0.301 4.049 4.350 0.001 0.000 0.267 129 T C 2.249 176.772 174.700 -0.296 0.000 1.044 129 T CA 2.451 64.353 62.100 -0.329 0.000 1.161 129 T CB -0.315 68.482 68.868 -0.118 0.000 0.862 129 T HN 0.462 nan 8.240 nan 0.000 0.438 130 R N -0.182 120.170 120.500 -0.247 0.000 2.091 130 R HA -0.048 4.292 4.340 0.001 0.000 0.238 130 R C 2.611 178.847 176.300 -0.107 0.000 1.136 130 R CA 1.688 57.676 56.100 -0.187 0.000 0.959 130 R CB -0.721 29.414 30.300 -0.276 0.000 0.856 130 R HN 0.374 nan 8.270 nan 0.000 0.437 131 V N 0.862 120.593 119.914 -0.306 0.000 2.343 131 V HA -0.265 3.856 4.120 0.001 0.000 0.247 131 V C 2.452 178.340 176.094 -0.343 0.000 1.051 131 V CA 1.883 64.016 62.300 -0.278 0.000 1.036 131 V CB -0.605 30.917 31.823 -0.502 0.000 0.654 131 V HN 0.330 nan 8.190 nan 0.000 0.451 132 R N 0.549 120.772 120.500 -0.462 0.000 2.096 132 R HA -0.221 4.119 4.340 0.001 0.000 0.240 132 R C 2.324 178.370 176.300 -0.422 0.000 1.139 132 R CA 1.945 57.743 56.100 -0.504 0.000 0.952 132 R CB -0.592 29.357 30.300 -0.584 0.000 0.854 132 R HN 0.468 nan 8.270 nan 0.000 0.436 133 A N 0.389 123.002 122.820 -0.346 0.000 1.917 133 A HA -0.222 4.098 4.320 0.001 0.000 0.219 133 A C 2.186 179.370 177.584 -0.666 0.000 1.182 133 A CA 2.189 54.042 52.037 -0.306 0.000 0.633 133 A CB -0.791 18.180 19.000 -0.048 0.000 0.819 133 A HN 0.658 nan 8.150 nan 0.000 0.448 134 S N -0.599 114.455 115.700 -1.077 0.000 2.423 134 S HA -0.080 4.391 4.470 0.001 0.000 0.231 134 S C 1.603 175.747 174.600 -0.758 0.000 1.014 134 S CA 1.365 58.532 58.200 -1.722 0.000 0.965 134 S CB -0.490 61.958 63.200 -1.255 0.000 0.785 134 S HN 0.287 nan 8.310 nan 0.000 0.495 135 I N 2.075 122.334 120.570 -0.519 0.000 2.500 135 I HA -0.046 4.124 4.170 0.001 0.000 0.252 135 I C 2.615 178.503 176.117 -0.381 0.000 1.142 135 I CA 0.767 61.799 61.300 -0.446 0.000 1.451 135 I CB -0.545 37.095 38.000 -0.599 0.000 1.093 135 I HN 0.182 nan 8.210 nan 0.000 0.430 136 Q N -0.446 119.140 119.800 -0.358 0.000 1.985 136 Q HA -0.300 4.040 4.340 0.001 0.000 0.207 136 Q C 2.570 178.460 176.000 -0.183 0.000 0.996 136 Q CA 2.177 57.833 55.803 -0.244 0.000 0.851 136 Q CB -1.534 27.089 28.738 -0.191 0.000 0.921 136 Q HN 0.518 nan 8.270 nan 0.000 0.418 137 C N 0.475 119.670 119.300 -0.174 0.000 2.411 137 C HA -0.136 4.324 4.460 0.001 0.000 0.279 137 C C 2.765 177.710 174.990 -0.074 0.000 1.288 137 C CA 0.489 59.448 59.018 -0.098 0.000 1.764 137 C CB -1.221 26.460 27.740 -0.098 0.000 1.974 137 C HN 0.421 nan 8.230 nan 0.000 0.498 138 L N 0.490 121.637 121.223 -0.125 0.000 2.131 138 L HA -0.052 4.288 4.340 0.001 0.000 0.210 138 L C 2.165 178.954 176.870 -0.135 0.000 1.092 138 L CA 1.800 56.553 54.840 -0.146 0.000 0.759 138 L CB -0.625 41.247 42.059 -0.311 0.000 0.903 138 L HN 0.259 nan 8.230 nan 0.000 0.435 139 I N -1.103 119.376 120.570 -0.152 0.000 2.235 139 I HA -0.165 4.006 4.170 0.001 0.000 0.241 139 I C 2.458 178.527 176.117 -0.079 0.000 1.085 139 I CA 0.909 62.134 61.300 -0.125 0.000 1.378 139 I CB -1.169 36.743 38.000 -0.148 0.000 1.076 139 I HN 0.291 nan 8.210 nan 0.000 0.415 140 E N 1.365 121.522 120.200 -0.071 0.000 2.086 140 E HA -0.264 4.086 4.350 0.001 0.000 0.200 140 E C 1.854 178.443 176.600 -0.017 0.000 1.012 140 E CA 1.559 57.936 56.400 -0.039 0.000 0.812 140 E CB -0.087 29.595 29.700 -0.030 0.000 0.743 140 E HN 0.511 nan 8.360 nan 0.000 0.453 141 E N -0.853 119.342 120.200 -0.009 0.000 2.515 141 E HA 0.003 4.354 4.350 0.001 0.000 0.201 141 E C 0.627 177.226 176.600 -0.001 0.000 1.071 141 E CA 0.347 56.755 56.400 0.014 0.000 0.880 141 E CB -0.171 29.553 29.700 0.041 0.000 0.828 141 E HN 0.387 nan 8.360 nan 0.000 0.540 142 G N 1.821 110.608 108.800 -0.022 0.000 2.359 142 G HA2 -0.329 3.631 3.960 0.001 0.000 0.298 142 G HA3 -0.329 3.631 3.960 0.001 0.000 0.298 142 G C 0.422 175.307 174.900 -0.024 0.000 1.030 142 G CA 0.529 45.614 45.100 -0.025 0.000 1.149 142 G HN 0.304 nan 8.290 nan 0.000 0.512 143 R N -1.441 119.034 120.500 -0.042 0.000 2.435 143 R HA 0.391 4.732 4.340 0.001 0.000 0.221 143 R C 0.418 176.679 176.300 -0.065 0.000 0.885 143 R CA -0.101 55.972 56.100 -0.045 0.000 1.018 143 R CB 0.782 31.052 30.300 -0.050 0.000 1.259 143 R HN 0.369 nan 8.270 nan 0.000 0.597 144 L N 0.703 121.877 121.223 -0.083 0.000 2.385 144 L HA 0.273 4.613 4.340 0.001 0.000 0.273 144 L C 0.614 177.443 176.870 -0.069 0.000 0.990 144 L CA -0.394 54.397 54.840 -0.083 0.000 0.821 144 L CB 2.049 44.028 42.059 -0.133 0.000 1.279 144 L HN -0.181 nan 8.230 nan 0.000 0.412 145 Q N 2.459 122.233 119.800 -0.043 0.000 2.020 145 Q HA 0.014 4.355 4.340 0.001 0.000 0.198 145 Q C -0.403 175.571 176.000 -0.044 0.000 0.974 145 Q CA 1.398 57.180 55.803 -0.035 0.000 0.829 145 Q CB 0.108 28.836 28.738 -0.017 0.000 0.894 145 Q HN 0.649 nan 8.270 nan 0.000 0.433 146 K N 0.856 121.234 120.400 -0.037 0.000 2.378 146 K HA 0.366 4.687 4.320 0.001 0.000 0.252 146 K C -1.245 175.294 176.600 -0.101 0.000 0.931 146 K CA -0.691 55.567 56.287 -0.047 0.000 0.794 146 K CB 1.742 34.239 32.500 -0.004 0.000 1.181 146 K HN -0.277 nan 8.250 nan 0.000 0.425 147 D N 3.080 123.371 120.400 -0.182 0.000 2.374 147 D HA 0.068 4.708 4.640 0.001 0.000 0.240 147 D C 0.594 176.698 176.300 -0.328 0.000 1.229 147 D CA -0.787 52.985 54.000 -0.380 0.000 0.895 147 D CB 0.178 40.775 40.800 -0.339 0.000 1.046 147 D HN 0.511 nan 8.370 nan 0.000 0.498 148 F N 1.253 121.107 119.950 -0.160 0.000 2.234 148 F HA -0.041 4.485 4.527 -0.000 0.000 0.299 148 F C 2.179 177.880 175.800 -0.165 0.000 1.087 148 F CA 0.856 58.778 58.000 -0.130 0.000 1.340 148 F CB -1.683 37.254 39.000 -0.106 0.000 1.031 148 F HN 0.314 nan 8.300 nan 0.000 0.500 149 T N -3.027 111.241 114.554 -0.478 0.000 3.155 149 T HA -0.074 4.276 4.350 0.001 0.000 0.264 149 T C 1.450 176.151 174.700 0.002 0.000 1.160 149 T CA 0.912 62.814 62.100 -0.329 0.000 1.075 149 T CB -1.156 67.318 68.868 -0.656 0.000 0.921 149 T HN 0.476 nan 8.240 nan 0.000 0.533 150 T N 1.521 116.039 114.554 -0.060 0.000 5.569 150 T HA -0.058 4.292 4.350 0.001 0.000 0.221 150 T C 1.857 176.587 174.700 0.050 0.000 0.898 150 T CA 0.731 62.821 62.100 -0.017 0.000 1.651 150 T CB -0.256 68.586 68.868 -0.043 0.000 1.047 150 T HN 0.346 nan 8.240 nan 0.000 0.263 151 R N 0.507 121.029 120.500 0.036 0.000 2.170 151 R HA -0.011 4.329 4.340 0.001 0.000 0.242 151 R C 2.071 178.402 176.300 0.051 0.000 1.145 151 R CA 0.968 57.091 56.100 0.038 0.000 0.984 151 R CB -0.622 29.694 30.300 0.026 0.000 0.869 151 R HN 0.515 nan 8.270 nan 0.000 0.455 152 A N 0.936 123.809 122.820 0.087 0.000 2.150 152 A HA -0.015 4.306 4.320 0.001 0.000 0.220 152 A C 1.510 179.123 177.584 0.049 0.000 1.356 152 A CA 0.306 52.405 52.037 0.103 0.000 1.145 152 A CB -0.351 18.776 19.000 0.211 0.000 0.826 152 A HN 0.186 nan 8.150 nan 0.000 0.524 153 V N -0.036 119.877 119.914 -0.001 0.000 3.444 153 V HA -0.034 4.086 4.120 0.001 0.000 0.271 153 V C 0.832 176.809 176.094 -0.196 0.000 1.188 153 V CA 0.599 62.813 62.300 -0.145 0.000 1.168 153 V CB -0.597 31.257 31.823 0.052 0.000 0.810 153 V HN 0.343 nan 8.190 nan 0.000 0.500 154 V N 3.286 123.129 119.914 -0.118 0.000 2.434 154 V HA 0.070 4.190 4.120 0.001 0.000 0.281 154 V C 0.170 176.181 176.094 -0.139 0.000 1.005 154 V CA 0.157 62.400 62.300 -0.096 0.000 1.089 154 V CB 0.129 31.918 31.823 -0.056 0.000 0.978 154 V HN 0.723 nan 8.190 nan 0.000 0.474 155 K N 4.581 124.916 120.400 -0.108 0.000 2.473 155 K HA 0.593 4.913 4.320 0.001 0.000 0.246 155 K C 0.361 176.941 176.600 -0.032 0.000 1.011 155 K CA -0.291 55.943 56.287 -0.088 0.000 0.984 155 K CB 0.859 33.316 32.500 -0.071 0.000 1.250 155 K HN 0.546 nan 8.250 nan 0.000 0.454 156 G N 3.182 111.965 108.800 -0.029 0.000 2.760 156 G HA2 0.276 4.236 3.960 0.001 0.000 0.236 156 G HA3 0.276 4.236 3.960 0.001 0.000 0.236 156 G C -0.155 174.754 174.900 0.015 0.000 1.243 156 G CA -0.522 44.573 45.100 -0.007 0.000 0.850 156 G HN 0.545 nan 8.290 nan 0.000 0.595 157 L N -0.282 120.954 121.223 0.022 0.000 2.333 157 L HA 0.555 4.896 4.340 0.001 0.000 0.269 157 L C 0.814 177.705 176.870 0.035 0.000 1.010 157 L CA -0.956 53.909 54.840 0.042 0.000 0.818 157 L CB 1.440 43.533 42.059 0.057 0.000 1.306 157 L HN 0.668 nan 8.230 nan 0.000 0.430 158 E N 0.224 120.450 120.200 0.043 0.000 2.445 158 E HA 0.063 4.413 4.350 0.001 0.000 0.189 158 E C -0.366 176.227 176.600 -0.011 0.000 1.069 158 E CA 0.231 56.632 56.400 0.000 0.000 0.871 158 E CB 0.178 29.870 29.700 -0.014 0.000 0.991 158 E HN 0.721 nan 8.360 nan 0.000 0.481 159 H N 0.000 119.066 119.070 -0.007 0.000 2.539 159 H HA 0.000 4.556 4.556 0.000 0.000 0.296 159 H CA 0.000 56.044 56.048 -0.006 0.000 1.023 159 H CB 0.000 29.761 29.762 -0.001 0.000 1.292 159 H HN 0.000 nan 8.280 nan 0.000 0.496