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 1zbb_1_a 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 0.000 175.228 175.328 -0.167 0.000 0.993 39 H CA 0.000 55.961 56.048 -0.146 0.000 1.023 39 H CB 0.000 29.651 29.762 -0.185 0.000 1.292 40 R N 3.941 123.984 120.500 -0.761 0.000 2.533 40 R HA 0.239 4.579 4.340 0.001 0.000 0.288 40 R C -1.152 174.794 176.300 -0.591 0.000 1.039 40 R CA -0.752 55.063 56.100 -0.475 0.000 0.909 40 R CB 2.168 32.341 30.300 -0.213 0.000 1.195 40 R HN 0.340 nan 8.270 nan 0.000 0.438 41 Y N 1.677 121.866 120.300 -0.185 0.000 2.301 41 Y HA 0.221 4.772 4.550 0.001 0.000 0.328 41 Y C 1.177 177.035 175.900 -0.071 0.000 1.242 41 Y CA -0.364 57.683 58.100 -0.088 0.000 1.323 41 Y CB 0.742 39.215 38.460 0.022 0.000 1.266 41 Y HN 0.154 nan 8.280 nan 0.000 0.527 42 R N 2.347 122.920 120.500 0.121 0.000 2.679 42 R HA 0.172 4.513 4.340 0.001 0.000 0.269 42 R C -2.521 173.813 176.300 0.057 0.000 1.076 42 R CA -1.759 54.373 56.100 0.053 0.000 1.160 42 R CB -0.213 30.111 30.300 0.040 0.000 1.054 42 R HN 0.378 nan 8.270 nan 0.000 0.507 43 P HA 0.048 nan 4.420 nan 0.000 0.267 43 P C 0.592 177.903 177.300 0.019 0.000 1.209 43 P CA 0.894 64.008 63.100 0.024 0.000 0.763 43 P CB 0.528 32.236 31.700 0.013 0.000 0.816 44 G N 2.393 111.201 108.800 0.014 0.000 2.339 44 G HA2 -0.270 3.691 3.960 0.001 0.000 0.209 44 G HA3 -0.270 3.691 3.960 0.001 0.000 0.209 44 G C 1.304 176.200 174.900 -0.007 0.000 1.015 44 G CA 0.395 45.496 45.100 0.003 0.000 0.635 44 G HN 0.426 nan 8.290 nan 0.000 0.499 45 T N 1.109 115.663 114.554 0.002 0.000 2.777 45 T HA 0.001 4.351 4.350 0.001 0.000 0.266 45 T C 2.447 177.089 174.700 -0.096 0.000 1.040 45 T CA 1.991 64.070 62.100 -0.035 0.000 1.141 45 T CB -0.154 68.716 68.868 0.004 0.000 0.868 45 T HN 0.329 nan 8.240 nan 0.000 0.444 46 V N 1.439 121.309 119.914 -0.073 0.000 2.591 46 V HA 0.001 4.122 4.120 0.001 0.000 0.249 46 V C 2.817 178.880 176.094 -0.052 0.000 1.053 46 V CA 1.196 63.441 62.300 -0.091 0.000 1.068 46 V CB -1.100 30.702 31.823 -0.035 0.000 0.689 46 V HN 0.481 nan 8.190 nan 0.000 0.462 47 A N 0.199 123.003 122.820 -0.027 0.000 1.877 47 A HA -0.173 4.148 4.320 0.001 0.000 0.216 47 A C 2.110 179.680 177.584 -0.023 0.000 1.186 47 A CA 1.712 53.739 52.037 -0.016 0.000 0.620 47 A CB -0.586 18.406 19.000 -0.014 0.000 0.822 47 A HN 0.387 nan 8.150 nan 0.000 0.443 48 L N -0.477 120.725 121.223 -0.035 0.000 2.083 48 L HA -0.090 4.251 4.340 0.001 0.000 0.209 48 L C 2.482 179.318 176.870 -0.057 0.000 1.083 48 L CA 1.975 56.792 54.840 -0.039 0.000 0.752 48 L CB -1.080 40.955 42.059 -0.039 0.000 0.899 48 L HN 0.463 nan 8.230 nan 0.000 0.433 49 R N -0.404 120.045 120.500 -0.086 0.000 2.075 49 R HA -0.150 4.190 4.340 0.001 0.000 0.232 49 R C 2.159 178.391 176.300 -0.113 0.000 1.126 49 R CA 1.378 57.410 56.100 -0.114 0.000 0.963 49 R CB 0.023 30.227 30.300 -0.159 0.000 0.858 49 R HN 0.449 nan 8.270 nan 0.000 0.435 50 E N 0.104 120.259 120.200 -0.076 0.000 2.077 50 E HA -0.199 4.152 4.350 0.001 0.000 0.193 50 E C 2.022 178.633 176.600 0.018 0.000 0.989 50 E CA 1.443 57.813 56.400 -0.050 0.000 0.800 50 E CB -0.131 29.628 29.700 0.099 0.000 0.746 50 E HN 0.376 nan 8.360 nan 0.000 0.452 51 I N 0.963 121.554 120.570 0.034 0.000 2.151 51 I HA -0.332 3.839 4.170 0.001 0.000 0.243 51 I C 2.550 178.671 176.117 0.008 0.000 1.080 51 I CA 1.384 62.711 61.300 0.046 0.000 1.339 51 I CB -0.286 37.721 38.000 0.012 0.000 1.039 51 I HN 0.043 nan 8.210 nan 0.000 0.409 52 R N 0.095 120.571 120.500 -0.040 0.000 2.081 52 R HA -0.174 4.166 4.340 0.001 0.000 0.235 52 R C 2.474 178.716 176.300 -0.097 0.000 1.131 52 R CA 1.301 57.367 56.100 -0.056 0.000 0.960 52 R CB -0.385 29.877 30.300 -0.064 0.000 0.856 52 R HN 0.345 nan 8.270 nan 0.000 0.436 53 R N 0.214 120.601 120.500 -0.188 0.000 2.073 53 R HA -0.174 4.166 4.340 0.001 0.000 0.234 53 R C 1.664 177.780 176.300 -0.307 0.000 1.134 53 R CA 1.726 57.637 56.100 -0.314 0.000 0.952 53 R CB -0.291 29.684 30.300 -0.543 0.000 0.850 53 R HN 0.305 nan 8.270 nan 0.000 0.433 54 Y N 0.434 120.715 120.300 -0.031 0.000 2.373 54 Y HA -0.048 4.503 4.550 0.001 0.000 0.293 54 Y C 2.341 178.228 175.900 -0.022 0.000 1.129 54 Y CA 0.763 58.846 58.100 -0.027 0.000 1.226 54 Y CB 0.183 38.623 38.460 -0.034 0.000 1.000 54 Y HN 0.207 nan 8.280 nan 0.000 0.549 55 Q N -0.074 119.781 119.800 0.092 0.000 2.435 55 Q HA -0.112 4.229 4.340 0.001 0.000 0.207 55 Q C 1.704 177.720 176.000 0.027 0.000 0.956 55 Q CA 0.750 56.586 55.803 0.055 0.000 0.917 55 Q CB 0.092 28.849 28.738 0.032 0.000 0.997 55 Q HN 0.392 nan 8.270 nan 0.000 0.497 56 K N 0.377 120.781 120.400 0.005 0.000 2.323 56 K HA 0.013 4.334 4.320 0.001 0.000 0.197 56 K C 0.704 177.306 176.600 0.003 0.000 1.043 56 K CA 0.251 56.533 56.287 -0.008 0.000 0.997 56 K CB 0.578 33.057 32.500 -0.034 0.000 0.807 56 K HN 0.087 nan 8.250 nan 0.000 0.497 57 S N -1.155 114.557 115.700 0.020 0.000 2.722 57 S HA 0.198 4.669 4.470 0.001 0.000 0.292 57 S C 0.725 175.356 174.600 0.050 0.000 1.135 57 S CA -0.316 57.904 58.200 0.034 0.000 1.003 57 S CB 1.616 64.843 63.200 0.045 0.000 1.067 57 S HN 0.171 nan 8.310 nan 0.000 0.546 58 T N -2.957 111.620 114.554 0.039 0.000 3.043 58 T HA 0.186 4.536 4.350 0.001 0.000 0.272 58 T C 0.373 175.087 174.700 0.023 0.000 0.990 58 T CA -0.289 61.828 62.100 0.030 0.000 0.897 58 T CB -0.313 68.564 68.868 0.017 0.000 1.111 58 T HN 0.803 nan 8.240 nan 0.000 0.529 59 E N 2.560 122.780 120.200 0.034 0.000 2.415 59 E HA 0.122 4.473 4.350 0.001 0.000 0.262 59 E C -0.290 176.311 176.600 0.002 0.000 1.038 59 E CA -0.360 56.052 56.400 0.021 0.000 0.921 59 E CB 0.756 30.478 29.700 0.036 0.000 0.950 59 E HN 0.474 nan 8.360 nan 0.000 0.438 60 L N 2.949 124.155 121.223 -0.028 0.000 2.485 60 L HA -0.049 4.292 4.340 0.001 0.000 0.275 60 L C 1.393 178.227 176.870 -0.060 0.000 1.207 60 L CA -0.076 54.725 54.840 -0.065 0.000 0.855 60 L CB 0.188 42.183 42.059 -0.106 0.000 1.114 60 L HN 0.582 nan 8.230 nan 0.000 0.485 61 L N 3.606 124.777 121.223 -0.087 0.000 2.590 61 L HA 0.268 4.609 4.340 0.001 0.000 0.227 61 L C 0.479 177.299 176.870 -0.084 0.000 1.099 61 L CA 0.083 54.858 54.840 -0.107 0.000 0.872 61 L CB 0.203 42.153 42.059 -0.181 0.000 1.088 61 L HN 0.482 nan 8.230 nan 0.000 0.479 62 I N 0.205 120.730 120.570 -0.074 0.000 2.428 62 I HA 0.197 4.368 4.170 0.001 0.000 0.296 62 I C 0.281 176.389 176.117 -0.015 0.000 0.985 62 I CA -0.688 60.598 61.300 -0.024 0.000 1.260 62 I CB 1.311 39.314 38.000 0.005 0.000 1.389 62 I HN 0.012 nan 8.210 nan 0.000 0.484 63 R N 3.963 124.479 120.500 0.026 0.000 2.537 63 R HA 0.056 4.396 4.340 0.001 0.000 0.280 63 R C 1.129 177.466 176.300 0.062 0.000 1.058 63 R CA -0.261 55.857 56.100 0.031 0.000 1.057 63 R CB 0.502 30.823 30.300 0.035 0.000 0.973 63 R HN 0.514 nan 8.270 nan 0.000 0.438 64 K N 2.043 122.468 120.400 0.041 0.000 1.991 64 K HA -0.217 4.103 4.320 0.001 0.000 0.212 64 K C 1.704 178.364 176.600 0.100 0.000 1.049 64 K CA 1.598 57.922 56.287 0.062 0.000 0.932 64 K CB -0.092 32.426 32.500 0.030 0.000 0.717 64 K HN 0.442 nan 8.250 nan 0.000 0.441 65 L N 1.213 122.473 121.223 0.060 0.000 2.017 65 L HA -0.062 4.279 4.340 0.001 0.000 0.208 65 L C -1.261 175.633 176.870 0.041 0.000 1.073 65 L CA 1.676 56.541 54.840 0.042 0.000 0.745 65 L CB -1.001 41.072 42.059 0.023 0.000 0.894 65 L HN 0.140 nan 8.230 nan 0.000 0.432 66 P HA -0.176 nan 4.420 nan 0.000 0.218 66 P C 1.539 178.863 177.300 0.041 0.000 1.149 66 P CA 1.323 64.445 63.100 0.037 0.000 0.817 66 P CB -0.164 31.565 31.700 0.048 0.000 0.785 67 F N 0.355 120.283 119.950 -0.037 0.000 2.128 67 F HA -0.133 4.394 4.527 0.001 0.000 0.295 67 F C 2.457 178.210 175.800 -0.079 0.000 1.100 67 F CA 1.443 59.416 58.000 -0.046 0.000 1.260 67 F CB -0.622 38.357 39.000 -0.035 0.000 1.009 67 F HN -0.168 nan 8.300 nan 0.000 0.476 68 Q N 0.207 120.040 119.800 0.054 0.000 2.096 68 Q HA -0.233 4.108 4.340 0.001 0.000 0.204 68 Q C 2.398 178.273 176.000 -0.209 0.000 0.982 68 Q CA 1.828 57.577 55.803 -0.089 0.000 0.850 68 Q CB -0.133 28.591 28.738 -0.024 0.000 0.901 68 Q HN 0.382 nan 8.270 nan 0.000 0.422 69 R N -0.149 120.266 120.500 -0.142 0.000 2.081 69 R HA -0.169 4.172 4.340 0.001 0.000 0.235 69 R C 2.411 178.592 176.300 -0.197 0.000 1.131 69 R CA 1.284 57.299 56.100 -0.141 0.000 0.960 69 R CB -0.467 29.781 30.300 -0.086 0.000 0.856 69 R HN 0.281 nan 8.270 nan 0.000 0.436 70 L N 0.863 121.933 121.223 -0.254 0.000 2.012 70 L HA -0.163 4.178 4.340 0.001 0.000 0.210 70 L C 2.154 178.819 176.870 -0.342 0.000 1.073 70 L CA 1.602 56.269 54.840 -0.289 0.000 0.748 70 L CB -0.504 41.343 42.059 -0.352 0.000 0.891 70 L HN -0.101 nan 8.230 nan 0.000 0.431 71 V N 0.113 119.730 119.914 -0.495 0.000 2.255 71 V HA -0.345 3.775 4.120 0.001 0.000 0.247 71 V C 2.759 178.643 176.094 -0.350 0.000 1.051 71 V CA 2.359 64.384 62.300 -0.459 0.000 1.018 71 V CB -0.659 30.811 31.823 -0.588 0.000 0.641 71 V HN 0.482 nan 8.190 nan 0.000 0.445 72 R N -0.374 119.902 120.500 -0.373 0.000 2.081 72 R HA -0.206 4.135 4.340 0.001 0.000 0.235 72 R C 2.411 178.651 176.300 -0.100 0.000 1.131 72 R CA 1.748 57.722 56.100 -0.210 0.000 0.960 72 R CB -0.375 29.826 30.300 -0.165 0.000 0.856 72 R HN 0.673 nan 8.270 nan 0.000 0.436 73 E N 1.167 121.285 120.200 -0.137 0.000 2.051 73 E HA -0.203 4.147 4.350 0.001 0.000 0.192 73 E C 1.967 178.477 176.600 -0.151 0.000 0.991 73 E CA 1.198 57.524 56.400 -0.122 0.000 0.799 73 E CB -0.028 29.597 29.700 -0.124 0.000 0.748 73 E HN 0.302 nan 8.360 nan 0.000 0.449 74 I N 1.058 121.530 120.570 -0.164 0.000 2.179 74 I HA -0.261 3.909 4.170 0.001 0.000 0.242 74 I C 2.645 178.596 176.117 -0.277 0.000 1.088 74 I CA 1.091 62.267 61.300 -0.207 0.000 1.357 74 I CB -0.353 37.581 38.000 -0.109 0.000 1.051 74 I HN 0.190 nan 8.210 nan 0.000 0.409 75 A N 0.070 122.867 122.820 -0.038 0.000 1.933 75 A HA -0.294 4.027 4.320 0.001 0.000 0.218 75 A C 2.214 179.798 177.584 0.000 0.000 1.175 75 A CA 1.881 54.000 52.037 0.137 0.000 0.628 75 A CB -0.636 18.610 19.000 0.411 0.000 0.814 75 A HN 0.455 nan 8.150 nan 0.000 0.444 76 Q N 0.159 119.929 119.800 -0.050 0.000 2.291 76 Q HA -0.175 4.165 4.340 0.001 0.000 0.206 76 Q C 0.929 176.846 176.000 -0.137 0.000 0.976 76 Q CA 1.817 57.587 55.803 -0.054 0.000 0.875 76 Q CB -0.273 28.436 28.738 -0.049 0.000 0.927 76 Q HN 0.597 nan 8.270 nan 0.000 0.450 77 D N -1.119 119.085 120.400 -0.327 0.000 2.269 77 D HA -0.076 4.565 4.640 0.001 0.000 0.208 77 D C 0.855 176.940 176.300 -0.360 0.000 0.963 77 D CA 0.851 54.599 54.000 -0.420 0.000 0.864 77 D CB 0.018 40.426 40.800 -0.653 0.000 0.936 77 D HN 0.412 nan 8.370 nan 0.000 0.505 78 F N -0.080 119.876 119.950 0.009 0.000 2.505 78 F HA 0.233 4.760 4.527 0.001 0.000 0.289 78 F C 1.141 176.942 175.800 0.001 0.000 1.101 78 F CA -0.149 57.854 58.000 0.004 0.000 1.446 78 F CB 0.722 39.725 39.000 0.006 0.000 1.123 78 F HN -0.319 nan 8.300 nan 0.000 0.564 79 K N 0.931 121.420 120.400 0.149 0.000 2.589 79 K HA 0.207 4.527 4.320 0.001 0.000 0.253 79 K C -0.647 175.981 176.600 0.048 0.000 0.974 79 K CA -0.453 55.885 56.287 0.084 0.000 0.835 79 K CB 1.439 33.985 32.500 0.077 0.000 1.272 79 K HN 0.039 nan 8.250 nan 0.000 0.444 80 T N 0.403 114.973 114.554 0.026 0.000 2.849 80 T HA 0.197 4.548 4.350 0.001 0.000 0.284 80 T C 0.431 175.143 174.700 0.020 0.000 1.004 80 T CA 0.361 62.471 62.100 0.018 0.000 1.021 80 T CB 0.866 69.738 68.868 0.007 0.000 1.013 80 T HN 0.803 nan 8.240 nan 0.000 0.527 81 D N -0.805 119.609 120.400 0.023 0.000 2.945 81 D HA -0.144 4.497 4.640 0.001 0.000 0.225 81 D C -0.469 175.845 176.300 0.023 0.000 1.158 81 D CA 0.523 54.536 54.000 0.023 0.000 0.805 81 D CB -1.608 39.199 40.800 0.012 0.000 1.098 81 D HN 0.649 nan 8.370 nan 0.000 0.426 82 L N -0.081 121.164 121.223 0.035 0.000 2.418 82 L HA 0.455 4.795 4.340 0.001 0.000 0.265 82 L C 1.432 178.328 176.870 0.044 0.000 1.143 82 L CA -0.224 54.613 54.840 -0.004 0.000 0.809 82 L CB 0.885 42.909 42.059 -0.058 0.000 1.124 82 L HN -0.034 nan 8.230 nan 0.000 0.456 83 R N 0.866 121.350 120.500 -0.027 0.000 2.828 83 R HA 0.633 4.973 4.340 0.001 0.000 0.264 83 R C -1.528 174.738 176.300 -0.056 0.000 1.022 83 R CA -0.774 55.359 56.100 0.054 0.000 1.021 83 R CB 1.746 32.059 30.300 0.022 0.000 1.163 83 R HN 0.254 nan 8.270 nan 0.000 0.494 84 F N 0.434 120.395 119.950 0.019 0.000 2.556 84 F HA 0.275 4.802 4.527 0.001 0.000 0.314 84 F C 0.240 176.056 175.800 0.025 0.000 1.106 84 F CA -0.719 57.296 58.000 0.025 0.000 0.911 84 F CB 2.062 41.081 39.000 0.031 0.000 1.190 84 F HN 0.207 nan 8.300 nan 0.000 0.448 85 Q N 1.048 120.943 119.800 0.157 0.000 2.373 85 Q HA 0.137 4.478 4.340 0.001 0.000 0.255 85 Q C 1.214 177.309 176.000 0.159 0.000 0.980 85 Q CA 0.328 56.201 55.803 0.117 0.000 0.882 85 Q CB 1.217 29.997 28.738 0.071 0.000 1.249 85 Q HN 0.890 nan 8.270 nan 0.000 0.438 86 S N 0.456 116.223 115.700 0.111 0.000 2.383 86 S HA -0.214 4.257 4.470 0.001 0.000 0.229 86 S C 1.844 176.501 174.600 0.096 0.000 1.030 86 S CA 1.642 59.901 58.200 0.098 0.000 1.002 86 S CB -0.390 62.849 63.200 0.065 0.000 0.829 86 S HN 0.711 nan 8.310 nan 0.000 0.467 87 S N 2.032 117.782 115.700 0.083 0.000 2.474 87 S HA 0.270 4.741 4.470 0.001 0.000 0.235 87 S C 1.917 176.577 174.600 0.099 0.000 0.997 87 S CA 0.538 58.782 58.200 0.073 0.000 0.949 87 S CB -0.658 62.574 63.200 0.053 0.000 0.766 87 S HN 0.787 nan 8.310 nan 0.000 0.517 88 A N 1.691 124.598 122.820 0.145 0.000 1.872 88 A HA 0.140 4.461 4.320 0.001 0.000 0.214 88 A C 2.348 180.070 177.584 0.230 0.000 1.187 88 A CA 1.404 53.562 52.037 0.202 0.000 0.614 88 A CB -0.992 18.182 19.000 0.290 0.000 0.826 88 A HN 0.430 nan 8.150 nan 0.000 0.442 89 V N 0.048 120.091 119.914 0.216 0.000 2.427 89 V HA -0.253 3.868 4.120 0.001 0.000 0.248 89 V C 2.640 178.828 176.094 0.157 0.000 1.051 89 V CA 1.867 64.263 62.300 0.160 0.000 1.048 89 V CB -0.690 31.180 31.823 0.079 0.000 0.666 89 V HN 0.470 nan 8.190 nan 0.000 0.456 90 M N -0.010 119.647 119.600 0.094 0.000 2.175 90 M HA -0.052 4.429 4.480 0.001 0.000 0.264 90 M C 2.404 178.717 176.300 0.023 0.000 1.063 90 M CA 2.001 57.319 55.300 0.030 0.000 1.119 90 M CB -1.541 31.072 32.600 0.023 0.000 1.377 90 M HN 0.395 nan 8.290 nan 0.000 0.415 91 A N 0.285 123.142 122.820 0.063 0.000 1.902 91 A HA -0.117 4.204 4.320 0.001 0.000 0.217 91 A C 2.328 179.956 177.584 0.073 0.000 1.181 91 A CA 1.285 53.357 52.037 0.058 0.000 0.623 91 A CB -0.906 18.136 19.000 0.071 0.000 0.818 91 A HN 0.460 nan 8.150 nan 0.000 0.443 92 L N -1.110 120.194 121.223 0.135 0.000 2.093 92 L HA -0.218 4.122 4.340 0.001 0.000 0.208 92 L C 2.875 179.849 176.870 0.172 0.000 1.085 92 L CA 1.724 56.687 54.840 0.205 0.000 0.755 92 L CB -0.393 41.851 42.059 0.309 0.000 0.904 92 L HN 0.552 nan 8.230 nan 0.000 0.435 93 Q N -0.375 119.395 119.800 -0.051 0.000 2.123 93 Q HA -0.180 4.160 4.340 0.001 0.000 0.199 93 Q C 2.127 177.954 176.000 -0.288 0.000 0.966 93 Q CA 1.006 56.432 55.803 -0.628 0.000 0.845 93 Q CB 0.236 28.404 28.738 -0.950 0.000 0.907 93 Q HN 0.388 nan 8.270 nan 0.000 0.439 94 E N 0.191 120.312 120.200 -0.133 0.000 2.051 94 E HA -0.185 4.166 4.350 0.001 0.000 0.192 94 E C 1.839 178.429 176.600 -0.017 0.000 0.991 94 E CA 1.187 57.547 56.400 -0.067 0.000 0.799 94 E CB -0.191 29.492 29.700 -0.029 0.000 0.748 94 E HN 0.432 nan 8.360 nan 0.000 0.449 95 A N 0.940 123.769 122.820 0.015 0.000 1.930 95 A HA -0.122 4.198 4.320 0.001 0.000 0.217 95 A C 2.490 180.129 177.584 0.092 0.000 1.175 95 A CA 1.690 53.759 52.037 0.053 0.000 0.627 95 A CB -0.378 18.654 19.000 0.054 0.000 0.815 95 A HN 0.161 nan 8.150 nan 0.000 0.443 96 S N -0.268 115.489 115.700 0.095 0.000 2.368 96 S HA -0.132 4.339 4.470 0.001 0.000 0.224 96 S C 1.849 176.542 174.600 0.155 0.000 1.029 96 S CA 1.368 59.666 58.200 0.164 0.000 0.988 96 S CB -0.269 63.089 63.200 0.262 0.000 0.838 96 S HN 0.685 nan 8.310 nan 0.000 0.462 97 E N 1.261 121.484 120.200 0.038 0.000 2.072 97 E HA -0.050 4.300 4.350 0.001 0.000 0.191 97 E C 2.379 179.012 176.600 0.054 0.000 0.985 97 E CA 0.891 57.307 56.400 0.027 0.000 0.801 97 E CB -0.234 29.435 29.700 -0.051 0.000 0.750 97 E HN 0.491 nan 8.360 nan 0.000 0.452 98 A N 0.989 123.843 122.820 0.057 0.000 1.902 98 A HA -0.224 4.097 4.320 0.001 0.000 0.217 98 A C 2.044 179.674 177.584 0.076 0.000 1.181 98 A CA 1.432 53.504 52.037 0.057 0.000 0.623 98 A CB -0.775 18.258 19.000 0.055 0.000 0.818 98 A HN 0.419 nan 8.150 nan 0.000 0.443 99 Y N 0.505 120.805 120.300 0.000 0.000 2.145 99 Y HA -0.153 4.397 4.550 0.001 0.000 0.286 99 Y C 1.897 177.776 175.900 -0.036 0.000 1.145 99 Y CA 1.909 60.002 58.100 -0.012 0.000 1.148 99 Y CB -0.319 38.137 38.460 -0.007 0.000 0.981 99 Y HN 0.205 nan 8.280 nan 0.000 0.507 100 L N -1.197 119.966 121.223 -0.101 0.000 2.093 100 L HA -0.177 4.164 4.340 0.001 0.000 0.208 100 L C 2.383 179.161 176.870 -0.155 0.000 1.085 100 L CA 0.899 55.584 54.840 -0.259 0.000 0.755 100 L CB -0.680 41.372 42.059 -0.012 0.000 0.904 100 L HN 0.124 nan 8.230 nan 0.000 0.435 101 V N 0.186 120.111 119.914 0.019 0.000 2.295 101 V HA -0.289 3.832 4.120 0.001 0.000 0.246 101 V C 2.744 178.855 176.094 0.028 0.000 1.049 101 V CA 1.890 64.254 62.300 0.108 0.000 1.024 101 V CB -0.759 31.103 31.823 0.066 0.000 0.648 101 V HN 0.479 nan 8.190 nan 0.000 0.447 102 A N -0.383 122.398 122.820 -0.065 0.000 1.930 102 A HA -0.172 4.149 4.320 0.001 0.000 0.217 102 A C 2.134 179.626 177.584 -0.153 0.000 1.175 102 A CA 1.927 53.915 52.037 -0.081 0.000 0.627 102 A CB -0.526 18.429 19.000 -0.075 0.000 0.815 102 A HN 0.459 nan 8.150 nan 0.000 0.443 103 L N -1.316 119.705 121.223 -0.337 0.000 2.046 103 L HA -0.020 4.321 4.340 0.001 0.000 0.208 103 L C 2.133 178.845 176.870 -0.263 0.000 1.077 103 L CA 1.773 56.368 54.840 -0.408 0.000 0.747 103 L CB -0.737 40.891 42.059 -0.719 0.000 0.896 103 L HN 0.404 nan 8.230 nan 0.000 0.432 104 F N 0.030 119.900 119.950 -0.134 0.000 2.216 104 F HA -0.182 4.346 4.527 0.001 0.000 0.300 104 F C 2.350 178.115 175.800 -0.059 0.000 1.085 104 F CA 1.183 59.134 58.000 -0.081 0.000 1.326 104 F CB -0.129 38.831 39.000 -0.067 0.000 1.027 104 F HN 0.206 nan 8.300 nan 0.000 0.497 105 E N 0.194 120.460 120.200 0.110 0.000 2.051 105 E HA -0.206 4.144 4.350 0.001 0.000 0.192 105 E C 1.676 178.294 176.600 0.030 0.000 0.991 105 E CA 1.440 57.875 56.400 0.058 0.000 0.799 105 E CB -0.151 29.564 29.700 0.027 0.000 0.748 105 E HN 0.329 nan 8.360 nan 0.000 0.449 106 D N 0.043 120.439 120.400 -0.006 0.000 2.097 106 D HA -0.112 4.529 4.640 0.001 0.000 0.195 106 D C 1.999 178.296 176.300 -0.005 0.000 0.989 106 D CA 1.320 55.307 54.000 -0.021 0.000 0.827 106 D CB -0.573 40.193 40.800 -0.057 0.000 0.966 106 D HN 0.066 nan 8.370 nan 0.000 0.456 107 T N 0.730 115.286 114.554 0.003 0.000 2.720 107 T HA -0.188 4.162 4.350 0.001 0.000 0.268 107 T C 1.724 176.462 174.700 0.063 0.000 1.037 107 T CA 1.393 63.514 62.100 0.034 0.000 1.144 107 T CB -0.309 68.602 68.868 0.072 0.000 0.864 107 T HN 0.067 nan 8.240 nan 0.000 0.444 108 N N 0.864 119.611 118.700 0.078 0.000 2.120 108 N HA 0.027 4.768 4.740 0.001 0.000 0.188 108 N C 1.730 177.270 175.510 0.050 0.000 1.024 108 N CA 0.941 54.030 53.050 0.064 0.000 0.852 108 N CB -0.463 38.059 38.487 0.059 0.000 1.003 108 N HN 0.344 nan 8.380 nan 0.000 0.424 109 L N -0.490 120.757 121.223 0.040 0.000 2.083 109 L HA -0.210 4.131 4.340 0.001 0.000 0.209 109 L C 2.326 179.229 176.870 0.056 0.000 1.083 109 L CA 0.834 55.697 54.840 0.038 0.000 0.752 109 L CB -0.512 41.555 42.059 0.014 0.000 0.899 109 L HN 0.312 nan 8.230 nan 0.000 0.433 110 C N -0.394 118.930 119.300 0.040 0.000 2.440 110 C HA -0.082 4.379 4.460 0.001 0.000 0.278 110 C C 3.142 178.190 174.990 0.097 0.000 1.295 110 C CA 0.603 59.654 59.018 0.055 0.000 1.738 110 C CB -0.978 26.775 27.740 0.022 0.000 1.987 110 C HN 0.611 nan 8.230 nan 0.000 0.492 111 A N 0.614 123.477 122.820 0.072 0.000 1.877 111 A HA -0.108 4.213 4.320 0.001 0.000 0.216 111 A C 1.990 179.612 177.584 0.064 0.000 1.186 111 A CA 1.549 53.624 52.037 0.063 0.000 0.620 111 A CB -0.596 18.434 19.000 0.051 0.000 0.822 111 A HN 0.583 nan 8.150 nan 0.000 0.443 112 I N -1.278 119.333 120.570 0.067 0.000 2.361 112 I HA -0.253 3.918 4.170 0.001 0.000 0.251 112 I C 2.426 178.587 176.117 0.074 0.000 1.133 112 I CA 1.670 63.005 61.300 0.057 0.000 1.413 112 I CB -0.404 37.627 38.000 0.052 0.000 1.073 112 I HN 0.541 nan 8.210 nan 0.000 0.424 113 H N 1.220 120.295 119.070 0.008 0.000 2.421 113 H HA -0.042 4.515 4.556 0.001 0.000 0.298 113 H C 1.913 177.245 175.328 0.007 0.000 1.087 113 H CA 1.478 57.530 56.048 0.007 0.000 1.330 113 H CB 0.134 29.900 29.762 0.007 0.000 1.388 113 H HN 0.292 nan 8.280 nan 0.000 0.526 114 A N 0.073 122.914 122.820 0.036 0.000 2.327 114 A HA 0.166 4.487 4.320 0.001 0.000 0.228 114 A C 0.574 178.141 177.584 -0.028 0.000 1.275 114 A CA 0.277 52.304 52.037 -0.016 0.000 0.875 114 A CB -0.386 18.637 19.000 0.038 0.000 0.925 114 A HN 0.550 nan 8.150 nan 0.000 0.493 115 K N -1.107 119.273 120.400 -0.034 0.000 3.160 115 K HA -0.183 4.137 4.320 0.001 0.000 0.280 115 K C -0.089 176.508 176.600 -0.005 0.000 1.154 115 K CA 1.038 57.310 56.287 -0.024 0.000 0.822 115 K CB -1.255 31.224 32.500 -0.036 0.000 1.239 115 K HN 0.669 nan 8.250 nan 0.000 0.489 116 R N -0.360 120.144 120.500 0.007 0.000 2.902 116 R HA 0.451 4.792 4.340 0.001 0.000 0.258 116 R C 1.124 177.433 176.300 0.015 0.000 1.071 116 R CA -0.206 55.901 56.100 0.012 0.000 1.024 116 R CB 1.432 31.742 30.300 0.017 0.000 1.184 116 R HN 0.048 nan 8.270 nan 0.000 0.492 117 V N -3.256 116.665 119.914 0.012 0.000 3.432 117 V HA 0.247 4.367 4.120 0.001 0.000 0.298 117 V C 0.106 176.207 176.094 0.011 0.000 1.464 117 V CA -0.052 62.255 62.300 0.012 0.000 1.046 117 V CB 1.066 32.892 31.823 0.006 0.000 0.887 117 V HN 0.547 nan 8.190 nan 0.000 0.441 118 T N 4.675 119.238 114.554 0.014 0.000 2.749 118 T HA 0.674 5.025 4.350 0.001 0.000 0.287 118 T C 0.016 174.732 174.700 0.026 0.000 0.970 118 T CA -0.125 61.984 62.100 0.014 0.000 0.980 118 T CB 1.500 70.376 68.868 0.012 0.000 0.924 118 T HN 0.529 nan 8.240 nan 0.000 0.456 119 I N 1.404 121.994 120.570 0.032 0.000 2.575 119 I HA 0.601 4.772 4.170 0.001 0.000 0.285 119 I C -0.231 175.921 176.117 0.058 0.000 1.085 119 I CA -0.503 60.831 61.300 0.057 0.000 1.403 119 I CB 0.511 38.569 38.000 0.096 0.000 1.409 119 I HN 0.464 nan 8.210 nan 0.000 0.557 120 M N 5.090 124.725 119.600 0.058 0.000 2.690 120 M HA 0.417 4.897 4.480 0.001 0.000 0.302 120 M C -1.979 174.352 176.300 0.051 0.000 1.234 120 M CA -1.508 53.822 55.300 0.049 0.000 0.853 120 M CB 2.127 34.749 32.600 0.037 0.000 1.748 120 M HN 0.257 nan 8.290 nan 0.000 0.469 121 P HA -0.205 nan 4.420 nan 0.000 0.216 121 P C 0.651 177.966 177.300 0.026 0.000 1.150 121 P CA 1.550 64.671 63.100 0.035 0.000 0.843 121 P CB -0.085 31.633 31.700 0.030 0.000 0.787 122 K N -1.027 119.389 120.400 0.026 0.000 2.280 122 K HA -0.132 4.189 4.320 0.001 0.000 0.202 122 K C 1.175 177.788 176.600 0.022 0.000 1.047 122 K CA 1.501 57.801 56.287 0.022 0.000 0.942 122 K CB -0.654 31.861 32.500 0.024 0.000 0.739 122 K HN 0.109 nan 8.250 nan 0.000 0.457 123 D N 1.503 121.920 120.400 0.029 0.000 2.162 123 D HA -0.022 4.619 4.640 0.001 0.000 0.203 123 D C 2.080 178.386 176.300 0.009 0.000 0.967 123 D CA 0.899 54.915 54.000 0.028 0.000 0.840 123 D CB -0.066 40.761 40.800 0.044 0.000 0.972 123 D HN 0.265 nan 8.370 nan 0.000 0.482 124 I N 0.982 121.555 120.570 0.005 0.000 2.226 124 I HA -0.272 3.899 4.170 0.001 0.000 0.245 124 I C 2.411 178.510 176.117 -0.028 0.000 1.100 124 I CA 1.095 62.375 61.300 -0.034 0.000 1.374 124 I CB -0.192 37.782 38.000 -0.043 0.000 1.057 124 I HN -0.049 nan 8.210 nan 0.000 0.413 125 Q N 0.195 119.990 119.800 -0.009 0.000 2.079 125 Q HA -0.225 4.116 4.340 0.001 0.000 0.200 125 Q C 2.262 178.258 176.000 -0.006 0.000 0.974 125 Q CA 1.363 57.164 55.803 -0.004 0.000 0.840 125 Q CB -0.222 28.519 28.738 0.005 0.000 0.898 125 Q HN 0.352 nan 8.270 nan 0.000 0.430 126 L N 0.729 121.949 121.223 -0.004 0.000 2.017 126 L HA -0.146 4.195 4.340 0.001 0.000 0.208 126 L C 2.152 179.009 176.870 -0.021 0.000 1.073 126 L CA 2.154 56.989 54.840 -0.009 0.000 0.745 126 L CB -0.870 41.186 42.059 -0.006 0.000 0.894 126 L HN 0.148 nan 8.230 nan 0.000 0.432 127 A N -0.404 122.400 122.820 -0.027 0.000 1.902 127 A HA -0.225 4.096 4.320 0.001 0.000 0.217 127 A C 2.419 179.984 177.584 -0.032 0.000 1.181 127 A CA 1.900 53.913 52.037 -0.039 0.000 0.623 127 A CB -0.558 18.408 19.000 -0.057 0.000 0.818 127 A HN 0.527 nan 8.150 nan 0.000 0.443 128 R N -1.204 119.281 120.500 -0.025 0.000 2.115 128 R HA -0.100 4.241 4.340 0.001 0.000 0.230 128 R C 2.402 178.703 176.300 0.002 0.000 1.111 128 R CA 1.375 57.472 56.100 -0.004 0.000 0.976 128 R CB -0.244 30.061 30.300 0.008 0.000 0.870 128 R HN 0.499 nan 8.270 nan 0.000 0.445 129 R N 1.664 122.162 120.500 -0.003 0.000 2.075 129 R HA -0.040 4.300 4.340 0.001 0.000 0.232 129 R C 1.818 178.114 176.300 -0.005 0.000 1.126 129 R CA 1.520 57.619 56.100 -0.002 0.000 0.963 129 R CB -0.573 29.725 30.300 -0.003 0.000 0.858 129 R HN 0.195 nan 8.270 nan 0.000 0.435 130 I N 0.201 120.763 120.570 -0.013 0.000 2.315 130 I HA -0.178 3.993 4.170 0.001 0.000 0.248 130 I C 2.253 178.363 176.117 -0.011 0.000 1.117 130 I CA 1.255 62.545 61.300 -0.017 0.000 1.404 130 I CB -0.248 37.734 38.000 -0.030 0.000 1.071 130 I HN 0.168 nan 8.210 nan 0.000 0.419 131 R N 0.714 121.210 120.500 -0.007 0.000 2.189 131 R HA -0.046 4.294 4.340 0.001 0.000 0.223 131 R C 1.473 177.779 176.300 0.010 0.000 1.092 131 R CA 0.928 57.030 56.100 0.004 0.000 0.989 131 R CB -0.185 30.123 30.300 0.014 0.000 0.876 131 R HN 0.553 nan 8.270 nan 0.000 0.457 132 G N 0.274 109.079 108.800 0.008 0.000 2.141 132 G HA2 -0.264 3.697 3.960 0.001 0.000 0.231 132 G HA3 -0.264 3.697 3.960 0.001 0.000 0.231 132 G C 0.487 175.395 174.900 0.013 0.000 0.984 132 G CA 0.325 45.429 45.100 0.008 0.000 0.660 132 G HN 0.418 nan 8.290 nan 0.000 0.525 133 E N -0.539 119.674 120.200 0.022 0.000 2.122 133 E HA 0.080 4.431 4.350 0.001 0.000 0.190 133 E C 2.698 179.310 176.600 0.019 0.000 0.977 133 E CA 0.631 57.048 56.400 0.029 0.000 0.820 133 E CB 0.068 29.804 29.700 0.061 0.000 0.770 133 E HN 0.538 nan 8.360 nan 0.000 0.462 134 R N 0.794 121.303 120.500 0.016 0.000 2.074 134 R HA 0.214 4.555 4.340 0.001 0.000 0.218 134 R C 1.360 177.664 176.300 0.007 0.000 1.137 134 R CA 0.416 56.522 56.100 0.011 0.000 0.998 134 R CB -0.199 30.106 30.300 0.009 0.000 0.895 134 R HN -0.012 nan 8.270 nan 0.000 0.442 135 A N 0.000 122.823 122.820 0.005 0.000 2.254 135 A HA 0.000 4.321 4.320 0.001 0.000 0.244 135 A CA 0.000 52.039 52.037 0.003 0.000 0.836 135 A CB 0.000 19.001 19.000 0.001 0.000 0.831 135 A HN 0.000 nan 8.150 nan 0.000 0.486