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 3lz1_1_E DATA FIRST_RESID 39 DATA SEQUENCE HRYRPGTVAL REIRRYQKST ELLIRKLPFQ RLVREIAQDF KTDLRFQSSA DATA SEQUENCE VMALQEASEA YLVALFEDTN LCAIHAKRVT IMPKDIQLAR RIRGERA 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 39 H HA 0.000 nan 4.556 nan 0.000 0.296 39 H C 0.000 175.241 175.328 -0.146 0.000 0.993 39 H CA 0.000 55.973 56.048 -0.125 0.000 1.023 39 H CB 0.000 29.676 29.762 -0.144 0.000 1.292 40 R N -0.168 120.364 120.500 0.053 0.000 2.561 40 R HA 0.544 4.884 4.340 -0.001 0.000 0.297 40 R C -1.830 174.343 176.300 -0.211 0.000 0.969 40 R CA -0.511 55.557 56.100 -0.052 0.000 0.879 40 R CB 1.008 31.283 30.300 -0.040 0.000 1.178 40 R HN 0.573 nan 8.270 nan 0.000 0.445 41 Y N 2.726 123.033 120.300 0.012 0.000 2.313 41 Y HA 0.349 4.899 4.550 -0.001 0.000 0.332 41 Y C 0.572 176.455 175.900 -0.028 0.000 1.071 41 Y CA -0.497 57.594 58.100 -0.015 0.000 1.169 41 Y CB 1.242 39.717 38.460 0.024 0.000 1.192 41 Y HN 0.260 nan 8.280 nan 0.000 0.487 42 R N 5.346 125.929 120.500 0.139 0.000 2.473 42 R HA 0.049 4.388 4.340 -0.001 0.000 0.315 42 R C -2.424 173.914 176.300 0.063 0.000 0.972 42 R CA -1.585 54.553 56.100 0.063 0.000 1.047 42 R CB -0.404 29.919 30.300 0.038 0.000 0.932 42 R HN 0.377 nan 8.270 nan 0.000 0.411 43 P HA -0.158 nan 4.420 nan 0.000 0.255 43 P C 0.649 177.962 177.300 0.021 0.000 1.141 43 P CA 1.192 64.310 63.100 0.031 0.000 0.767 43 P CB 0.192 31.904 31.700 0.019 0.000 0.726 44 G N 2.346 111.155 108.800 0.015 0.000 2.138 44 G HA2 -0.206 3.754 3.960 -0.001 0.000 0.193 44 G HA3 -0.206 3.754 3.960 -0.001 0.000 0.193 44 G C 0.643 175.538 174.900 -0.007 0.000 0.998 44 G CA 0.286 45.387 45.100 0.002 0.000 0.668 44 G HN 0.473 nan 8.290 nan 0.000 0.516 45 T N -0.350 114.197 114.554 -0.012 0.000 2.969 45 T HA 0.206 4.556 4.350 -0.001 0.000 0.250 45 T C 2.305 176.936 174.700 -0.116 0.000 1.021 45 T CA 1.049 63.124 62.100 -0.043 0.000 1.003 45 T CB 0.515 69.381 68.868 -0.004 0.000 1.040 45 T HN 0.332 nan 8.240 nan 0.000 0.492 46 V N 1.774 121.620 119.914 -0.114 0.000 2.788 46 V HA 0.090 4.209 4.120 -0.001 0.000 0.251 46 V C 2.919 178.972 176.094 -0.067 0.000 1.068 46 V CA 1.148 63.369 62.300 -0.131 0.000 1.090 46 V CB -1.227 30.535 31.823 -0.100 0.000 0.710 46 V HN 0.477 nan 8.190 nan 0.000 0.467 47 A N 0.843 123.639 122.820 -0.039 0.000 1.873 47 A HA -0.215 4.105 4.320 -0.001 0.000 0.218 47 A C 2.235 179.806 177.584 -0.022 0.000 1.193 47 A CA 2.173 54.197 52.037 -0.021 0.000 0.629 47 A CB -0.687 18.302 19.000 -0.017 0.000 0.826 47 A HN 0.482 nan 8.150 nan 0.000 0.447 48 L N -1.183 120.021 121.223 -0.032 0.000 2.083 48 L HA -0.187 4.153 4.340 -0.001 0.000 0.209 48 L C 2.892 179.736 176.870 -0.043 0.000 1.083 48 L CA 1.432 56.253 54.840 -0.031 0.000 0.752 48 L CB -0.393 41.647 42.059 -0.032 0.000 0.899 48 L HN 0.341 nan 8.230 nan 0.000 0.433 49 R N -0.164 120.293 120.500 -0.072 0.000 2.075 49 R HA -0.155 4.185 4.340 -0.001 0.000 0.232 49 R C 2.170 178.418 176.300 -0.086 0.000 1.126 49 R CA 1.422 57.467 56.100 -0.093 0.000 0.963 49 R CB -0.220 29.995 30.300 -0.142 0.000 0.858 49 R HN 0.494 nan 8.270 nan 0.000 0.435 50 E N 0.400 120.568 120.200 -0.054 0.000 2.072 50 E HA -0.160 4.189 4.350 -0.001 0.000 0.191 50 E C 2.056 178.692 176.600 0.060 0.000 0.985 50 E CA 0.953 57.343 56.400 -0.017 0.000 0.801 50 E CB -0.121 29.644 29.700 0.107 0.000 0.750 50 E HN 0.287 nan 8.360 nan 0.000 0.452 51 I N 1.163 121.768 120.570 0.059 0.000 2.118 51 I HA -0.356 3.814 4.170 -0.001 0.000 0.241 51 I C 2.501 178.638 176.117 0.033 0.000 1.070 51 I CA 1.407 62.746 61.300 0.066 0.000 1.327 51 I CB -0.271 37.744 38.000 0.024 0.000 1.034 51 I HN 0.065 nan 8.210 nan 0.000 0.405 52 R N 0.130 120.620 120.500 -0.017 0.000 2.105 52 R HA -0.223 4.116 4.340 -0.001 0.000 0.239 52 R C 2.410 178.670 176.300 -0.068 0.000 1.135 52 R CA 1.610 57.688 56.100 -0.037 0.000 0.967 52 R CB -0.565 29.704 30.300 -0.051 0.000 0.861 52 R HN 0.444 nan 8.270 nan 0.000 0.442 53 R N 0.356 120.772 120.500 -0.141 0.000 2.075 53 R HA -0.140 4.200 4.340 -0.001 0.000 0.232 53 R C 1.602 177.735 176.300 -0.278 0.000 1.126 53 R CA 1.492 57.432 56.100 -0.268 0.000 0.963 53 R CB -0.231 29.799 30.300 -0.450 0.000 0.858 53 R HN 0.278 nan 8.270 nan 0.000 0.435 54 Y N 0.650 120.933 120.300 -0.029 0.000 2.420 54 Y HA 0.011 4.561 4.550 -0.001 0.000 0.292 54 Y C 2.321 178.209 175.900 -0.020 0.000 1.119 54 Y CA 0.793 58.877 58.100 -0.026 0.000 1.229 54 Y CB 0.283 38.724 38.460 -0.032 0.000 1.026 54 Y HN 0.188 nan 8.280 nan 0.000 0.554 55 Q N -0.033 119.833 119.800 0.111 0.000 2.378 55 Q HA -0.107 4.232 4.340 -0.001 0.000 0.205 55 Q C 1.705 177.723 176.000 0.031 0.000 0.954 55 Q CA 0.803 56.643 55.803 0.063 0.000 0.901 55 Q CB 0.027 28.791 28.738 0.043 0.000 0.981 55 Q HN 0.390 nan 8.270 nan 0.000 0.483 56 K N 0.658 121.062 120.400 0.007 0.000 2.305 56 K HA 0.003 4.322 4.320 -0.001 0.000 0.199 56 K C 0.846 177.444 176.600 -0.003 0.000 1.047 56 K CA 0.413 56.694 56.287 -0.009 0.000 0.976 56 K CB 0.443 32.923 32.500 -0.035 0.000 0.765 56 K HN 0.080 nan 8.250 nan 0.000 0.474 57 S N -0.779 114.928 115.700 0.012 0.000 2.651 57 S HA 0.183 4.652 4.470 -0.001 0.000 0.291 57 S C 0.672 175.301 174.600 0.048 0.000 1.141 57 S CA -0.507 57.708 58.200 0.024 0.000 1.027 57 S CB 1.753 64.967 63.200 0.024 0.000 1.043 57 S HN 0.164 nan 8.310 nan 0.000 0.530 58 T N -1.936 112.640 114.554 0.036 0.000 3.040 58 T HA 0.277 4.627 4.350 -0.001 0.000 0.266 58 T C -0.144 174.573 174.700 0.028 0.000 1.005 58 T CA -0.413 61.705 62.100 0.031 0.000 0.906 58 T CB -0.551 68.327 68.868 0.017 0.000 1.082 58 T HN 0.768 nan 8.240 nan 0.000 0.531 59 E N 2.011 122.235 120.200 0.039 0.000 2.398 59 E HA 0.466 4.816 4.350 -0.001 0.000 0.263 59 E C -0.222 176.389 176.600 0.020 0.000 1.046 59 E CA -0.643 55.775 56.400 0.029 0.000 0.908 59 E CB 0.474 30.197 29.700 0.038 0.000 0.963 59 E HN 0.317 nan 8.360 nan 0.000 0.431 60 L N 2.518 123.733 121.223 -0.013 0.000 2.439 60 L HA 0.060 4.399 4.340 -0.001 0.000 0.269 60 L C 0.854 177.696 176.870 -0.047 0.000 1.179 60 L CA -0.110 54.700 54.840 -0.051 0.000 0.828 60 L CB 0.247 42.250 42.059 -0.094 0.000 1.106 60 L HN 0.648 nan 8.230 nan 0.000 0.467 61 L N 2.526 123.703 121.223 -0.078 0.000 2.609 61 L HA 0.267 4.607 4.340 -0.001 0.000 0.230 61 L C 0.513 177.339 176.870 -0.073 0.000 1.064 61 L CA 0.043 54.832 54.840 -0.086 0.000 0.873 61 L CB 0.351 42.314 42.059 -0.160 0.000 1.139 61 L HN 0.462 nan 8.230 nan 0.000 0.490 62 I N 1.088 121.610 120.570 -0.080 0.000 2.416 62 I HA 0.105 4.274 4.170 -0.001 0.000 0.288 62 I C 0.411 176.502 176.117 -0.044 0.000 1.051 62 I CA -0.200 61.076 61.300 -0.040 0.000 1.375 62 I CB 0.766 38.756 38.000 -0.017 0.000 1.407 62 I HN 0.072 nan 8.210 nan 0.000 0.516 63 R N 5.604 126.105 120.500 0.001 0.000 2.537 63 R HA 0.067 4.406 4.340 -0.001 0.000 0.280 63 R C 1.107 177.428 176.300 0.036 0.000 1.058 63 R CA -0.221 55.884 56.100 0.009 0.000 1.057 63 R CB 0.607 30.919 30.300 0.020 0.000 0.973 63 R HN 0.541 nan 8.270 nan 0.000 0.438 64 K N 1.689 122.102 120.400 0.021 0.000 2.113 64 K HA -0.232 4.088 4.320 -0.001 0.000 0.208 64 K C 1.757 178.424 176.600 0.112 0.000 1.047 64 K CA 1.406 57.721 56.287 0.047 0.000 0.928 64 K CB -0.145 32.369 32.500 0.023 0.000 0.716 64 K HN 0.431 nan 8.250 nan 0.000 0.446 65 L N 0.569 121.837 121.223 0.075 0.000 2.127 65 L HA -0.024 4.316 4.340 -0.001 0.000 0.203 65 L C -1.214 175.691 176.870 0.057 0.000 1.080 65 L CA 0.940 55.815 54.840 0.059 0.000 0.768 65 L CB -0.554 41.525 42.059 0.034 0.000 0.924 65 L HN 0.021 nan 8.230 nan 0.000 0.444 66 P HA -0.233 nan 4.420 nan 0.000 0.215 66 P C 1.582 178.916 177.300 0.058 0.000 1.157 66 P CA 1.519 64.650 63.100 0.052 0.000 0.868 66 P CB -0.165 31.574 31.700 0.065 0.000 0.788 67 F N 0.629 120.562 119.950 -0.029 0.000 2.069 67 F HA -0.239 4.288 4.527 -0.001 0.000 0.298 67 F C 2.579 178.338 175.800 -0.068 0.000 1.113 67 F CA 1.790 59.767 58.000 -0.038 0.000 1.214 67 F CB -0.827 38.156 39.000 -0.029 0.000 0.978 67 F HN -0.116 nan 8.300 nan 0.000 0.474 68 Q N 0.130 120.000 119.800 0.116 0.000 2.077 68 Q HA -0.267 4.073 4.340 -0.001 0.000 0.206 68 Q C 2.474 178.380 176.000 -0.157 0.000 0.989 68 Q CA 1.914 57.700 55.803 -0.028 0.000 0.853 68 Q CB -0.238 28.513 28.738 0.021 0.000 0.907 68 Q HN 0.422 nan 8.270 nan 0.000 0.418 69 R N -0.136 120.303 120.500 -0.101 0.000 2.115 69 R HA -0.131 4.208 4.340 -0.001 0.000 0.230 69 R C 2.339 178.546 176.300 -0.154 0.000 1.111 69 R CA 0.796 56.831 56.100 -0.108 0.000 0.976 69 R CB -0.172 30.094 30.300 -0.056 0.000 0.870 69 R HN 0.228 nan 8.270 nan 0.000 0.445 70 L N 0.472 121.572 121.223 -0.205 0.000 2.056 70 L HA -0.127 4.213 4.340 -0.001 0.000 0.207 70 L C 1.888 178.575 176.870 -0.304 0.000 1.078 70 L CA 1.596 56.290 54.840 -0.244 0.000 0.749 70 L CB -0.311 41.574 42.059 -0.291 0.000 0.901 70 L HN -0.110 nan 8.230 nan 0.000 0.433 71 V N 0.167 119.814 119.914 -0.445 0.000 2.343 71 V HA -0.269 3.851 4.120 -0.001 0.000 0.247 71 V C 2.714 178.588 176.094 -0.368 0.000 1.051 71 V CA 2.127 64.153 62.300 -0.456 0.000 1.036 71 V CB -0.844 30.628 31.823 -0.585 0.000 0.654 71 V HN 0.457 nan 8.190 nan 0.000 0.451 72 R N -0.142 120.143 120.500 -0.358 0.000 2.081 72 R HA -0.174 4.165 4.340 -0.001 0.000 0.235 72 R C 2.389 178.652 176.300 -0.061 0.000 1.131 72 R CA 1.591 57.567 56.100 -0.207 0.000 0.960 72 R CB -0.406 29.803 30.300 -0.150 0.000 0.856 72 R HN 0.621 nan 8.270 nan 0.000 0.436 73 E N 1.273 121.423 120.200 -0.083 0.000 2.033 73 E HA -0.223 4.126 4.350 -0.001 0.000 0.199 73 E C 2.031 178.617 176.600 -0.023 0.000 1.011 73 E CA 1.469 57.839 56.400 -0.050 0.000 0.815 73 E CB -0.076 29.584 29.700 -0.067 0.000 0.755 73 E HN 0.272 nan 8.360 nan 0.000 0.451 74 I N 0.685 121.240 120.570 -0.027 0.000 2.264 74 I HA -0.284 3.886 4.170 -0.001 0.000 0.248 74 I C 2.535 178.763 176.117 0.184 0.000 1.111 74 I CA 1.053 62.377 61.300 0.041 0.000 1.382 74 I CB -0.355 37.669 38.000 0.040 0.000 1.060 74 I HN 0.184 nan 8.210 nan 0.000 0.418 75 A N -0.009 122.937 122.820 0.210 0.000 1.930 75 A HA -0.225 4.095 4.320 -0.001 0.000 0.215 75 A C 2.220 179.964 177.584 0.267 0.000 1.176 75 A CA 1.270 53.520 52.037 0.356 0.000 0.632 75 A CB -0.496 18.788 19.000 0.473 0.000 0.819 75 A HN 0.353 nan 8.150 nan 0.000 0.445 76 Q N 0.682 120.573 119.800 0.152 0.000 2.181 76 Q HA -0.209 4.131 4.340 -0.001 0.000 0.205 76 Q C 1.083 177.100 176.000 0.029 0.000 0.980 76 Q CA 2.164 58.019 55.803 0.087 0.000 0.862 76 Q CB -0.508 28.258 28.738 0.047 0.000 0.905 76 Q HN 0.612 nan 8.270 nan 0.000 0.429 77 D N -1.123 119.253 120.400 -0.040 0.000 2.221 77 D HA -0.142 4.498 4.640 -0.001 0.000 0.204 77 D C 1.072 177.204 176.300 -0.279 0.000 0.982 77 D CA 0.996 54.873 54.000 -0.204 0.000 0.857 77 D CB -0.135 40.456 40.800 -0.349 0.000 0.934 77 D HN 0.337 nan 8.370 nan 0.000 0.475 78 F N -0.274 119.683 119.950 0.012 0.000 2.374 78 F HA 0.230 4.757 4.527 -0.001 0.000 0.291 78 F C 1.264 177.066 175.800 0.004 0.000 1.084 78 F CA 0.413 58.418 58.000 0.007 0.000 1.413 78 F CB 0.458 39.464 39.000 0.010 0.000 1.099 78 F HN -0.312 nan 8.300 nan 0.000 0.534 79 K N 0.233 120.745 120.400 0.186 0.000 2.557 79 K HA 0.229 4.549 4.320 -0.001 0.000 0.261 79 K C -0.891 175.752 176.600 0.072 0.000 0.932 79 K CA -0.274 56.073 56.287 0.099 0.000 0.829 79 K CB 1.859 34.406 32.500 0.077 0.000 1.358 79 K HN 0.067 nan 8.250 nan 0.000 0.430 80 T N -0.401 114.179 114.554 0.043 0.000 2.913 80 T HA 0.226 4.576 4.350 -0.001 0.000 0.287 80 T C 0.082 174.800 174.700 0.030 0.000 1.008 80 T CA -0.165 61.956 62.100 0.034 0.000 1.067 80 T CB 0.765 69.645 68.868 0.020 0.000 0.996 80 T HN 0.651 nan 8.240 nan 0.000 0.513 81 D N 0.214 120.634 120.400 0.034 0.000 2.956 81 D HA -0.141 4.498 4.640 -0.001 0.000 0.240 81 D C -1.029 175.285 176.300 0.024 0.000 1.141 81 D CA 0.526 54.543 54.000 0.028 0.000 0.820 81 D CB -1.360 39.450 40.800 0.016 0.000 0.988 81 D HN 0.663 nan 8.370 nan 0.000 0.417 82 L N 1.303 122.552 121.223 0.044 0.000 2.341 82 L HA 0.658 4.997 4.340 -0.001 0.000 0.267 82 L C 0.691 177.594 176.870 0.054 0.000 1.009 82 L CA -1.001 53.847 54.840 0.013 0.000 0.819 82 L CB 1.915 43.971 42.059 -0.005 0.000 1.323 82 L HN 0.018 nan 8.230 nan 0.000 0.425 83 R N 1.314 121.800 120.500 -0.022 0.000 2.740 83 R HA 0.625 4.965 4.340 -0.001 0.000 0.282 83 R C -1.660 174.609 176.300 -0.053 0.000 0.969 83 R CA -0.628 55.505 56.100 0.054 0.000 0.918 83 R CB 2.172 32.491 30.300 0.031 0.000 1.175 83 R HN 0.224 nan 8.270 nan 0.000 0.464 84 F N 1.039 120.996 119.950 0.013 0.000 2.482 84 F HA 0.294 4.821 4.527 -0.000 0.000 0.331 84 F C 0.479 176.289 175.800 0.017 0.000 1.115 84 F CA -0.689 57.320 58.000 0.015 0.000 0.955 84 F CB 2.011 41.023 39.000 0.020 0.000 1.136 84 F HN 0.237 nan 8.300 nan 0.000 0.452 85 Q N 1.133 121.020 119.800 0.145 0.000 2.330 85 Q HA 0.068 4.408 4.340 -0.001 0.000 0.279 85 Q C 1.279 177.363 176.000 0.141 0.000 1.024 85 Q CA 0.284 56.152 55.803 0.108 0.000 0.900 85 Q CB 0.992 29.766 28.738 0.060 0.000 1.221 85 Q HN 0.881 nan 8.270 nan 0.000 0.396 86 S N 0.447 116.207 115.700 0.101 0.000 2.419 86 S HA -0.216 4.253 4.470 -0.001 0.000 0.235 86 S C 1.842 176.490 174.600 0.079 0.000 1.019 86 S CA 1.450 59.702 58.200 0.087 0.000 0.982 86 S CB -0.229 63.007 63.200 0.060 0.000 0.789 86 S HN 0.705 nan 8.310 nan 0.000 0.490 87 S N 2.016 117.758 115.700 0.071 0.000 2.436 87 S HA 0.254 4.724 4.470 -0.001 0.000 0.228 87 S C 2.030 176.680 174.600 0.084 0.000 1.014 87 S CA 0.538 58.775 58.200 0.062 0.000 0.950 87 S CB -0.705 62.522 63.200 0.044 0.000 0.784 87 S HN 0.759 nan 8.310 nan 0.000 0.504 88 A N 1.548 124.439 122.820 0.119 0.000 1.930 88 A HA 0.096 4.416 4.320 -0.001 0.000 0.217 88 A C 2.356 180.058 177.584 0.197 0.000 1.175 88 A CA 1.644 53.781 52.037 0.166 0.000 0.627 88 A CB -1.004 18.132 19.000 0.228 0.000 0.815 88 A HN 0.485 nan 8.150 nan 0.000 0.443 89 V N -0.232 119.793 119.914 0.184 0.000 2.379 89 V HA -0.235 3.884 4.120 -0.001 0.000 0.245 89 V C 2.604 178.786 176.094 0.146 0.000 1.044 89 V CA 1.821 64.216 62.300 0.159 0.000 1.036 89 V CB -0.755 31.130 31.823 0.104 0.000 0.664 89 V HN 0.451 nan 8.190 nan 0.000 0.453 90 M N 0.625 120.277 119.600 0.086 0.000 2.086 90 M HA -0.093 4.387 4.480 -0.001 0.000 0.261 90 M C 2.424 178.743 176.300 0.031 0.000 1.067 90 M CA 2.071 57.391 55.300 0.032 0.000 1.116 90 M CB -1.882 30.731 32.600 0.021 0.000 1.348 90 M HN 0.358 nan 8.290 nan 0.000 0.407 91 A N 0.512 123.366 122.820 0.057 0.000 1.859 91 A HA -0.191 4.128 4.320 -0.001 0.000 0.217 91 A C 2.408 180.033 177.584 0.068 0.000 1.198 91 A CA 1.875 53.944 52.037 0.053 0.000 0.629 91 A CB -1.199 17.837 19.000 0.059 0.000 0.830 91 A HN 0.471 nan 8.150 nan 0.000 0.446 92 L N -1.049 120.245 121.223 0.117 0.000 1.997 92 L HA -0.341 3.999 4.340 -0.001 0.000 0.216 92 L C 2.986 179.965 176.870 0.181 0.000 1.074 92 L CA 2.283 57.225 54.840 0.170 0.000 0.763 92 L CB -0.573 41.628 42.059 0.238 0.000 0.890 92 L HN 0.659 nan 8.230 nan 0.000 0.434 93 Q N -0.379 119.472 119.800 0.086 0.000 2.061 93 Q HA -0.237 4.103 4.340 -0.001 0.000 0.204 93 Q C 2.152 178.043 176.000 -0.181 0.000 0.984 93 Q CA 1.657 57.264 55.803 -0.328 0.000 0.846 93 Q CB 0.065 28.431 28.738 -0.620 0.000 0.902 93 Q HN 0.389 nan 8.270 nan 0.000 0.421 94 E N 0.203 120.354 120.200 -0.082 0.000 2.058 94 E HA -0.219 4.130 4.350 -0.001 0.000 0.194 94 E C 1.955 178.559 176.600 0.006 0.000 0.997 94 E CA 1.243 57.620 56.400 -0.038 0.000 0.801 94 E CB -0.416 29.276 29.700 -0.014 0.000 0.746 94 E HN 0.520 nan 8.360 nan 0.000 0.450 95 A N 1.207 124.046 122.820 0.031 0.000 1.908 95 A HA -0.171 4.148 4.320 -0.001 0.000 0.218 95 A C 2.504 180.140 177.584 0.087 0.000 1.181 95 A CA 2.009 54.078 52.037 0.054 0.000 0.627 95 A CB -0.439 18.588 19.000 0.044 0.000 0.818 95 A HN 0.203 nan 8.150 nan 0.000 0.445 96 S N -0.290 115.465 115.700 0.092 0.000 2.357 96 S HA -0.107 4.363 4.470 -0.001 0.000 0.221 96 S C 1.855 176.559 174.600 0.174 0.000 1.031 96 S CA 1.191 59.474 58.200 0.139 0.000 0.982 96 S CB -0.329 63.009 63.200 0.230 0.000 0.853 96 S HN 0.680 nan 8.310 nan 0.000 0.458 97 E N 1.823 122.068 120.200 0.076 0.000 2.005 97 E HA -0.147 4.203 4.350 -0.001 0.000 0.198 97 E C 2.499 179.153 176.600 0.091 0.000 1.010 97 E CA 1.054 57.491 56.400 0.062 0.000 0.825 97 E CB -0.449 29.236 29.700 -0.026 0.000 0.769 97 E HN 0.451 nan 8.360 nan 0.000 0.456 98 A N 1.314 124.175 122.820 0.068 0.000 1.954 98 A HA -0.295 4.024 4.320 -0.001 0.000 0.222 98 A C 2.116 179.749 177.584 0.082 0.000 1.199 98 A CA 2.212 54.288 52.037 0.065 0.000 0.657 98 A CB -1.201 17.833 19.000 0.058 0.000 0.823 98 A HN 0.517 nan 8.150 nan 0.000 0.463 99 Y N 0.122 120.423 120.300 0.002 0.000 2.165 99 Y HA -0.146 4.403 4.550 -0.001 0.000 0.286 99 Y C 1.924 177.802 175.900 -0.037 0.000 1.155 99 Y CA 2.035 60.127 58.100 -0.012 0.000 1.164 99 Y CB -0.273 38.182 38.460 -0.008 0.000 0.978 99 Y HN 0.224 nan 8.280 nan 0.000 0.513 100 L N -1.120 120.095 121.223 -0.014 0.000 2.217 100 L HA -0.139 4.201 4.340 -0.001 0.000 0.211 100 L C 2.202 178.986 176.870 -0.142 0.000 1.107 100 L CA 0.526 55.266 54.840 -0.166 0.000 0.783 100 L CB -0.383 41.728 42.059 0.086 0.000 0.919 100 L HN 0.168 nan 8.230 nan 0.000 0.442 101 V N -0.199 119.725 119.914 0.017 0.000 2.256 101 V HA -0.197 3.923 4.120 -0.001 0.000 0.240 101 V C 2.734 178.837 176.094 0.015 0.000 1.036 101 V CA 1.530 63.896 62.300 0.110 0.000 1.008 101 V CB -0.891 30.977 31.823 0.075 0.000 0.648 101 V HN 0.434 nan 8.190 nan 0.000 0.453 102 A N 0.191 122.976 122.820 -0.058 0.000 1.906 102 A HA -0.348 3.972 4.320 -0.001 0.000 0.222 102 A C 2.214 179.689 177.584 -0.181 0.000 1.282 102 A CA 2.803 54.775 52.037 -0.108 0.000 0.675 102 A CB -0.979 17.942 19.000 -0.133 0.000 0.838 102 A HN 0.464 nan 8.150 nan 0.000 0.469 103 L N -1.594 119.410 121.223 -0.365 0.000 2.012 103 L HA -0.114 4.225 4.340 -0.001 0.000 0.210 103 L C 2.355 179.047 176.870 -0.298 0.000 1.073 103 L CA 2.070 56.645 54.840 -0.441 0.000 0.748 103 L CB -0.659 40.969 42.059 -0.719 0.000 0.891 103 L HN 0.446 nan 8.230 nan 0.000 0.431 104 F N -0.108 119.770 119.950 -0.119 0.000 2.134 104 F HA -0.224 4.303 4.527 -0.001 0.000 0.299 104 F C 2.430 178.196 175.800 -0.057 0.000 1.097 104 F CA 1.415 59.372 58.000 -0.072 0.000 1.264 104 F CB -0.328 38.637 39.000 -0.059 0.000 1.001 104 F HN 0.156 nan 8.300 nan 0.000 0.479 105 E N 0.450 120.719 120.200 0.115 0.000 2.035 105 E HA -0.275 4.075 4.350 -0.001 0.000 0.204 105 E C 1.811 178.423 176.600 0.021 0.000 1.025 105 E CA 1.902 58.332 56.400 0.050 0.000 0.835 105 E CB -0.196 29.514 29.700 0.016 0.000 0.764 105 E HN 0.362 nan 8.360 nan 0.000 0.457 106 D N -0.467 119.919 120.400 -0.023 0.000 2.178 106 D HA -0.102 4.538 4.640 -0.001 0.000 0.202 106 D C 1.944 178.231 176.300 -0.022 0.000 0.974 106 D CA 1.069 55.048 54.000 -0.036 0.000 0.841 106 D CB -0.472 40.285 40.800 -0.072 0.000 0.953 106 D HN 0.152 nan 8.370 nan 0.000 0.478 107 T N 1.107 115.652 114.554 -0.015 0.000 2.614 107 T HA -0.172 4.177 4.350 -0.001 0.000 0.263 107 T C 1.730 176.460 174.700 0.050 0.000 1.055 107 T CA 1.350 63.458 62.100 0.014 0.000 1.162 107 T CB -0.450 68.442 68.868 0.040 0.000 0.863 107 T HN 0.045 nan 8.240 nan 0.000 0.414 108 N N 0.979 119.727 118.700 0.079 0.000 2.247 108 N HA -0.090 4.650 4.740 -0.001 0.000 0.189 108 N C 1.568 177.108 175.510 0.050 0.000 1.009 108 N CA 1.035 54.126 53.050 0.068 0.000 0.872 108 N CB -0.516 38.011 38.487 0.067 0.000 0.980 108 N HN 0.351 nan 8.380 nan 0.000 0.436 109 L N -0.878 120.368 121.223 0.039 0.000 2.156 109 L HA -0.090 4.249 4.340 -0.001 0.000 0.208 109 L C 2.330 179.236 176.870 0.059 0.000 1.095 109 L CA 0.606 55.469 54.840 0.039 0.000 0.770 109 L CB -0.209 41.860 42.059 0.017 0.000 0.914 109 L HN 0.254 nan 8.230 nan 0.000 0.439 110 C N -0.712 118.615 119.300 0.046 0.000 2.457 110 C HA -0.004 4.456 4.460 -0.001 0.000 0.278 110 C C 3.092 178.142 174.990 0.101 0.000 1.309 110 C CA 0.257 59.316 59.018 0.068 0.000 1.735 110 C CB -1.159 26.599 27.740 0.029 0.000 1.992 110 C HN 0.596 nan 8.230 nan 0.000 0.493 111 A N 1.293 124.155 122.820 0.070 0.000 1.859 111 A HA -0.221 4.099 4.320 -0.001 0.000 0.217 111 A C 2.013 179.632 177.584 0.060 0.000 1.198 111 A CA 2.076 54.148 52.037 0.059 0.000 0.629 111 A CB -0.807 18.223 19.000 0.050 0.000 0.830 111 A HN 0.561 nan 8.150 nan 0.000 0.446 112 I N -1.365 119.242 120.570 0.061 0.000 2.248 112 I HA -0.310 3.860 4.170 -0.001 0.000 0.248 112 I C 2.436 178.594 176.117 0.068 0.000 1.107 112 I CA 1.920 63.252 61.300 0.054 0.000 1.373 112 I CB -0.389 37.641 38.000 0.050 0.000 1.055 112 I HN 0.599 nan 8.210 nan 0.000 0.418 113 H N 0.782 119.856 119.070 0.007 0.000 2.456 113 H HA 0.002 4.558 4.556 -0.001 0.000 0.296 113 H C 1.706 177.037 175.328 0.005 0.000 1.079 113 H CA 1.286 57.337 56.048 0.005 0.000 1.322 113 H CB 0.145 29.910 29.762 0.004 0.000 1.388 113 H HN 0.303 nan 8.280 nan 0.000 0.538 114 A N 0.377 123.205 122.820 0.013 0.000 2.640 114 A HA 0.185 4.505 4.320 -0.001 0.000 0.282 114 A C 0.605 178.168 177.584 -0.034 0.000 1.357 114 A CA -0.102 51.919 52.037 -0.026 0.000 0.946 114 A CB -0.232 18.788 19.000 0.032 0.000 1.065 114 A HN 0.417 nan 8.150 nan 0.000 0.541 115 K N -0.567 119.803 120.400 -0.051 0.000 3.185 115 K HA -0.224 4.095 4.320 -0.001 0.000 0.298 115 K C 0.283 176.876 176.600 -0.012 0.000 1.178 115 K CA 1.253 57.520 56.287 -0.034 0.000 0.882 115 K CB -1.335 31.139 32.500 -0.043 0.000 1.218 115 K HN 0.721 nan 8.250 nan 0.000 0.454 116 R N -0.373 120.127 120.500 0.001 0.000 2.517 116 R HA 0.441 4.781 4.340 -0.001 0.000 0.250 116 R C 1.417 177.724 176.300 0.012 0.000 1.213 116 R CA -0.319 55.786 56.100 0.008 0.000 1.146 116 R CB 0.729 31.039 30.300 0.016 0.000 1.279 116 R HN -0.040 nan 8.270 nan 0.000 0.597 117 V N -0.303 119.618 119.914 0.012 0.000 3.400 117 V HA 0.041 4.160 4.120 -0.001 0.000 0.281 117 V C -0.573 175.528 176.094 0.012 0.000 1.617 117 V CA 0.459 62.766 62.300 0.012 0.000 1.044 117 V CB 1.561 33.388 31.823 0.006 0.000 0.858 117 V HN 0.757 nan 8.190 nan 0.000 0.425 118 T N 3.334 117.897 114.554 0.014 0.000 2.795 118 T HA 0.568 4.918 4.350 -0.001 0.000 0.282 118 T C -0.078 174.639 174.700 0.027 0.000 0.980 118 T CA -0.052 62.057 62.100 0.015 0.000 1.012 118 T CB 1.563 70.439 68.868 0.013 0.000 0.936 118 T HN 0.382 nan 8.240 nan 0.000 0.457 119 I N 1.273 121.864 120.570 0.035 0.000 2.581 119 I HA 0.676 4.846 4.170 -0.001 0.000 0.288 119 I C -0.518 175.634 176.117 0.060 0.000 1.047 119 I CA -0.528 60.808 61.300 0.060 0.000 1.374 119 I CB 0.654 38.713 38.000 0.098 0.000 1.423 119 I HN 0.542 nan 8.210 nan 0.000 0.549 120 M N 5.055 124.692 119.600 0.060 0.000 2.531 120 M HA 0.376 4.856 4.480 -0.001 0.000 0.286 120 M C -2.083 174.247 176.300 0.049 0.000 1.232 120 M CA -1.339 53.990 55.300 0.050 0.000 0.877 120 M CB 2.524 35.146 32.600 0.037 0.000 1.726 120 M HN 0.303 nan 8.290 nan 0.000 0.463 121 P HA -0.216 nan 4.420 nan 0.000 0.218 121 P C 0.596 177.911 177.300 0.025 0.000 1.146 121 P CA 1.437 64.558 63.100 0.036 0.000 0.820 121 P CB -0.075 31.644 31.700 0.031 0.000 0.778 122 K N -1.293 119.122 120.400 0.026 0.000 2.365 122 K HA -0.076 4.244 4.320 -0.001 0.000 0.199 122 K C 1.255 177.867 176.600 0.020 0.000 1.045 122 K CA 1.185 57.485 56.287 0.021 0.000 0.962 122 K CB -0.441 32.072 32.500 0.022 0.000 0.759 122 K HN 0.050 nan 8.250 nan 0.000 0.469 123 D N 1.747 122.162 120.400 0.025 0.000 2.107 123 D HA -0.062 4.578 4.640 -0.001 0.000 0.204 123 D C 2.079 178.380 176.300 0.001 0.000 0.978 123 D CA 1.196 55.209 54.000 0.021 0.000 0.852 123 D CB -0.264 40.558 40.800 0.036 0.000 1.008 123 D HN 0.182 nan 8.370 nan 0.000 0.458 124 I N 1.327 121.894 120.570 -0.004 0.000 2.147 124 I HA -0.397 3.773 4.170 -0.001 0.000 0.245 124 I C 2.553 178.653 176.117 -0.028 0.000 1.059 124 I CA 1.591 62.869 61.300 -0.037 0.000 1.320 124 I CB -0.330 37.647 38.000 -0.038 0.000 1.021 124 I HN 0.041 nan 8.210 nan 0.000 0.415 125 Q N -0.092 119.702 119.800 -0.009 0.000 2.050 125 Q HA -0.231 4.108 4.340 -0.001 0.000 0.202 125 Q C 2.299 178.294 176.000 -0.008 0.000 0.980 125 Q CA 1.693 57.493 55.803 -0.005 0.000 0.840 125 Q CB -0.281 28.459 28.738 0.003 0.000 0.898 125 Q HN 0.476 nan 8.270 nan 0.000 0.424 126 L N 0.267 121.485 121.223 -0.008 0.000 2.093 126 L HA -0.094 4.245 4.340 -0.001 0.000 0.208 126 L C 2.108 178.963 176.870 -0.026 0.000 1.085 126 L CA 1.701 56.533 54.840 -0.013 0.000 0.755 126 L CB -0.466 41.587 42.059 -0.009 0.000 0.904 126 L HN 0.147 nan 8.230 nan 0.000 0.435 127 A N -0.294 122.507 122.820 -0.032 0.000 1.877 127 A HA -0.177 4.143 4.320 -0.001 0.000 0.216 127 A C 2.441 179.998 177.584 -0.044 0.000 1.186 127 A CA 1.667 53.675 52.037 -0.048 0.000 0.620 127 A CB -0.517 18.443 19.000 -0.066 0.000 0.822 127 A HN 0.472 nan 8.150 nan 0.000 0.443 128 R N -1.130 119.349 120.500 -0.035 0.000 2.090 128 R HA -0.079 4.260 4.340 -0.001 0.000 0.228 128 R C 2.405 178.702 176.300 -0.007 0.000 1.110 128 R CA 1.257 57.348 56.100 -0.016 0.000 0.973 128 R CB -0.274 30.024 30.300 -0.003 0.000 0.869 128 R HN 0.509 nan 8.270 nan 0.000 0.440 129 R N 1.661 122.155 120.500 -0.010 0.000 2.083 129 R HA -0.097 4.243 4.340 -0.001 0.000 0.237 129 R C 1.805 178.099 176.300 -0.010 0.000 1.137 129 R CA 1.677 57.773 56.100 -0.007 0.000 0.951 129 R CB -0.760 29.536 30.300 -0.007 0.000 0.851 129 R HN 0.190 nan 8.270 nan 0.000 0.434 130 I N 0.124 120.683 120.570 -0.018 0.000 2.500 130 I HA -0.073 4.097 4.170 -0.001 0.000 0.252 130 I C 2.372 178.478 176.117 -0.017 0.000 1.142 130 I CA 0.905 62.192 61.300 -0.022 0.000 1.451 130 I CB -0.165 37.815 38.000 -0.035 0.000 1.093 130 I HN 0.148 nan 8.210 nan 0.000 0.430 131 R N 0.658 121.148 120.500 -0.017 0.000 2.127 131 R HA -0.096 4.243 4.340 -0.001 0.000 0.238 131 R C 1.501 177.802 176.300 0.002 0.000 1.134 131 R CA 1.118 57.214 56.100 -0.008 0.000 0.975 131 R CB -0.361 29.936 30.300 -0.005 0.000 0.865 131 R HN 0.515 nan 8.270 nan 0.000 0.447 132 G N 0.112 108.914 108.800 0.003 0.000 2.132 132 G HA2 -0.271 3.689 3.960 -0.001 0.000 0.234 132 G HA3 -0.271 3.689 3.960 -0.001 0.000 0.234 132 G C 0.421 175.329 174.900 0.014 0.000 0.989 132 G CA 0.468 45.572 45.100 0.006 0.000 0.676 132 G HN 0.413 nan 8.290 nan 0.000 0.522 133 E N -0.287 119.926 120.200 0.022 0.000 2.004 133 E HA 0.019 4.368 4.350 -0.001 0.000 0.192 133 E C 1.665 178.279 176.600 0.023 0.000 0.987 133 E CA 0.722 57.142 56.400 0.033 0.000 0.822 133 E CB 0.030 29.768 29.700 0.063 0.000 0.779 133 E HN 0.419 nan 8.360 nan 0.000 0.458 134 R N 1.465 121.977 120.500 0.021 0.000 2.738 134 R HA 0.161 4.501 4.340 -0.001 0.000 0.268 134 R C -0.320 175.985 176.300 0.009 0.000 1.062 134 R CA 0.487 56.596 56.100 0.014 0.000 1.158 134 R CB 0.242 30.549 30.300 0.012 0.000 1.046 134 R HN 0.123 nan 8.270 nan 0.000 0.493 135 A N 0.000 122.825 122.820 0.008 0.000 2.254 135 A HA 0.000 4.320 4.320 -0.001 0.000 0.244 135 A CA 0.000 52.040 52.037 0.005 0.000 0.836 135 A CB 0.000 19.003 19.000 0.005 0.000 0.831 135 A HN 0.000 nan 8.150 nan 0.000 0.486