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 -0.000 0.000 0.288 40 R C -1.154 174.791 176.300 -0.592 0.000 1.039 40 R CA -0.753 55.062 56.100 -0.476 0.000 0.909 40 R CB 2.170 32.342 30.300 -0.213 0.000 1.195 40 R HN 0.340 nan 8.270 nan 0.000 0.438 41 Y N 1.673 121.862 120.300 -0.185 0.000 2.301 41 Y HA 0.222 4.772 4.550 -0.000 0.000 0.328 41 Y C 1.177 177.034 175.900 -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 2.346 122.918 120.500 0.121 0.000 2.679 42 R HA 0.172 4.512 4.340 -0.000 0.000 0.269 42 R C -2.521 173.813 176.300 0.057 0.000 1.076 42 R CA -1.758 54.375 56.100 0.054 0.000 1.160 42 R CB -0.214 30.110 30.300 0.040 0.000 1.054 42 R HN 0.378 nan 8.270 nan 0.000 0.507 43 P HA 0.049 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 0.889 64.003 63.100 0.024 0.000 0.763 43 P CB 0.531 32.239 31.700 0.013 0.000 0.816 44 G N 2.394 111.203 108.800 0.014 0.000 2.339 44 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.209 44 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.209 44 G C 1.304 176.200 174.900 -0.007 0.000 1.015 44 G CA 0.394 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 1.114 115.669 114.554 0.002 0.000 2.777 45 T HA -0.000 4.350 4.350 -0.000 0.000 0.266 45 T C 2.448 177.091 174.700 -0.096 0.000 1.040 45 T CA 1.994 64.073 62.100 -0.034 0.000 1.141 45 T CB -0.156 68.715 68.868 0.005 0.000 0.868 45 T HN 0.330 nan 8.240 nan 0.000 0.444 46 V N 1.444 121.315 119.914 -0.073 0.000 2.591 46 V HA -0.001 4.119 4.120 -0.000 0.000 0.249 46 V C 2.820 178.882 176.094 -0.052 0.000 1.053 46 V CA 1.199 63.444 62.300 -0.091 0.000 1.068 46 V CB -1.106 30.696 31.823 -0.034 0.000 0.689 46 V HN 0.482 nan 8.190 nan 0.000 0.462 47 A N 0.204 123.007 122.820 -0.027 0.000 1.877 47 A HA -0.174 4.146 4.320 -0.000 0.000 0.216 47 A C 2.111 179.681 177.584 -0.023 0.000 1.186 47 A CA 1.719 53.746 52.037 -0.016 0.000 0.620 47 A CB -0.589 18.403 19.000 -0.014 0.000 0.822 47 A HN 0.387 nan 8.150 nan 0.000 0.443 48 L N -0.481 120.721 121.223 -0.035 0.000 2.083 48 L HA -0.091 4.249 4.340 -0.000 0.000 0.209 48 L C 2.483 179.319 176.870 -0.057 0.000 1.083 48 L CA 1.979 56.796 54.840 -0.038 0.000 0.752 48 L CB -1.080 40.956 42.059 -0.039 0.000 0.899 48 L HN 0.464 nan 8.230 nan 0.000 0.433 49 R N -0.405 120.044 120.500 -0.085 0.000 2.075 49 R HA -0.150 4.190 4.340 -0.000 0.000 0.232 49 R C 2.159 178.391 176.300 -0.113 0.000 1.126 49 R CA 1.373 57.405 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 0.105 120.260 120.200 -0.076 0.000 2.077 50 E HA -0.199 4.151 4.350 -0.000 0.000 0.193 50 E C 2.022 178.633 176.600 0.018 0.000 0.989 50 E CA 1.442 57.812 56.400 -0.050 0.000 0.800 50 E CB -0.130 29.629 29.700 0.099 0.000 0.746 50 E HN 0.377 nan 8.360 nan 0.000 0.452 51 I N 0.962 121.553 120.570 0.034 0.000 2.151 51 I HA -0.331 3.839 4.170 -0.000 0.000 0.243 51 I C 2.549 178.671 176.117 0.008 0.000 1.080 51 I CA 1.379 62.707 61.300 0.046 0.000 1.339 51 I CB -0.285 37.722 38.000 0.012 0.000 1.039 51 I HN 0.043 nan 8.210 nan 0.000 0.409 52 R N 0.099 120.575 120.500 -0.040 0.000 2.081 52 R HA -0.175 4.165 4.340 -0.000 0.000 0.235 52 R C 2.474 178.716 176.300 -0.097 0.000 1.131 52 R CA 1.309 57.375 56.100 -0.056 0.000 0.960 52 R CB -0.387 29.875 30.300 -0.064 0.000 0.856 52 R HN 0.344 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 -0.175 4.165 4.340 -0.000 0.000 0.234 53 R C 1.667 177.783 176.300 -0.307 0.000 1.134 53 R CA 1.729 57.640 56.100 -0.314 0.000 0.952 53 R CB -0.292 29.683 30.300 -0.543 0.000 0.850 53 R HN 0.305 nan 8.270 nan 0.000 0.433 54 Y N 0.430 120.711 120.300 -0.031 0.000 2.373 54 Y HA -0.047 4.503 4.550 -0.000 0.000 0.293 54 Y C 2.339 178.226 175.900 -0.022 0.000 1.129 54 Y CA 0.761 58.844 58.100 -0.027 0.000 1.226 54 Y CB 0.185 38.625 38.460 -0.034 0.000 1.000 54 Y HN 0.207 nan 8.280 nan 0.000 0.549 55 Q N -0.079 119.776 119.800 0.092 0.000 2.435 55 Q HA -0.111 4.229 4.340 -0.000 0.000 0.207 55 Q C 1.701 177.717 176.000 0.027 0.000 0.956 55 Q CA 0.746 56.582 55.803 0.055 0.000 0.917 55 Q CB 0.094 28.851 28.738 0.032 0.000 0.997 55 Q HN 0.391 nan 8.270 nan 0.000 0.497 56 K N 0.375 120.778 120.400 0.005 0.000 2.323 56 K HA 0.014 4.334 4.320 -0.000 0.000 0.197 56 K C 0.701 177.302 176.600 0.002 0.000 1.043 56 K CA 0.246 56.528 56.287 -0.008 0.000 0.997 56 K CB 0.581 33.061 32.500 -0.034 0.000 0.807 56 K HN 0.087 nan 8.250 nan 0.000 0.497 57 S N -1.157 114.555 115.700 0.020 0.000 2.722 57 S HA 0.199 4.669 4.470 -0.000 0.000 0.292 57 S C 0.725 175.355 174.600 0.050 0.000 1.135 57 S CA -0.315 57.905 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 0.170 nan 8.310 nan 0.000 0.546 58 T N -2.959 111.618 114.554 0.039 0.000 3.043 58 T HA 0.186 4.536 4.350 -0.000 0.000 0.272 58 T C 0.373 175.087 174.700 0.023 0.000 0.990 58 T CA -0.288 61.830 62.100 0.030 0.000 0.897 58 T CB -0.314 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 2.566 122.787 120.200 0.034 0.000 2.415 59 E HA 0.120 4.470 4.350 -0.000 0.000 0.262 59 E C -0.289 176.313 176.600 0.002 0.000 1.038 59 E CA -0.357 56.056 56.400 0.021 0.000 0.921 59 E CB 0.753 30.474 29.700 0.036 0.000 0.950 59 E HN 0.475 nan 8.360 nan 0.000 0.438 60 L N 2.955 124.162 121.223 -0.028 0.000 2.485 60 L HA -0.050 4.290 4.340 -0.000 0.000 0.275 60 L C 1.396 178.229 176.870 -0.060 0.000 1.207 60 L CA -0.075 54.725 54.840 -0.065 0.000 0.855 60 L CB 0.185 42.180 42.059 -0.106 0.000 1.114 60 L HN 0.582 nan 8.230 nan 0.000 0.485 61 L N 3.603 124.775 121.223 -0.086 0.000 2.590 61 L HA 0.267 4.607 4.340 -0.000 0.000 0.227 61 L C 0.484 177.303 176.870 -0.084 0.000 1.099 61 L CA 0.084 54.860 54.840 -0.107 0.000 0.872 61 L CB 0.200 42.151 42.059 -0.180 0.000 1.088 61 L HN 0.483 nan 8.230 nan 0.000 0.479 62 I N 0.211 120.737 120.570 -0.074 0.000 2.428 62 I HA 0.196 4.366 4.170 -0.000 0.000 0.296 62 I C 0.282 176.390 176.117 -0.015 0.000 0.985 62 I CA -0.684 60.602 61.300 -0.024 0.000 1.260 62 I CB 1.306 39.309 38.000 0.005 0.000 1.389 62 I HN 0.012 nan 8.210 nan 0.000 0.484 63 R N 3.973 124.489 120.500 0.026 0.000 2.537 63 R HA 0.056 4.396 4.340 -0.000 0.000 0.280 63 R C 1.129 177.466 176.300 0.062 0.000 1.058 63 R CA -0.263 55.855 56.100 0.031 0.000 1.057 63 R CB 0.505 30.826 30.300 0.035 0.000 0.973 63 R HN 0.514 nan 8.270 nan 0.000 0.438 64 K N 2.046 122.470 120.400 0.041 0.000 1.991 64 K HA -0.217 4.103 4.320 -0.000 0.000 0.212 64 K C 1.703 178.363 176.600 0.100 0.000 1.049 64 K CA 1.594 57.919 56.287 0.062 0.000 0.932 64 K CB -0.091 32.427 32.500 0.030 0.000 0.717 64 K HN 0.441 nan 8.250 nan 0.000 0.441 65 L N 1.216 122.475 121.223 0.061 0.000 2.017 65 L HA -0.062 4.278 4.340 -0.000 0.000 0.208 65 L C -1.261 175.634 176.870 0.041 0.000 1.073 65 L CA 1.675 56.540 54.840 0.043 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 -0.177 nan 4.420 nan 0.000 0.218 66 P C 1.541 178.866 177.300 0.041 0.000 1.149 66 P CA 1.328 64.450 63.100 0.037 0.000 0.817 66 P CB -0.165 31.564 31.700 0.048 0.000 0.785 67 F N 0.354 120.282 119.950 -0.037 0.000 2.128 67 F HA -0.134 4.393 4.527 -0.000 0.000 0.295 67 F C 2.459 178.211 175.800 -0.079 0.000 1.100 67 F CA 1.445 59.418 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 0.208 120.041 119.800 0.055 0.000 2.096 68 Q HA -0.233 4.107 4.340 -0.000 0.000 0.204 68 Q C 2.398 178.273 176.000 -0.208 0.000 0.982 68 Q CA 1.826 57.575 55.803 -0.089 0.000 0.850 68 Q CB -0.133 28.591 28.738 -0.023 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 -0.168 4.171 4.340 -0.000 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 29.782 30.300 -0.086 0.000 0.856 69 R HN 0.281 nan 8.270 nan 0.000 0.436 70 L N 0.862 121.933 121.223 -0.254 0.000 2.012 70 L HA -0.163 4.177 4.340 -0.000 0.000 0.210 70 L C 2.153 178.818 176.870 -0.342 0.000 1.073 70 L CA 1.602 56.268 54.840 -0.289 0.000 0.748 70 L CB -0.501 41.346 42.059 -0.353 0.000 0.891 70 L HN -0.101 nan 8.230 nan 0.000 0.431 71 V N 0.108 119.725 119.914 -0.495 0.000 2.255 71 V HA -0.344 3.776 4.120 -0.000 0.000 0.247 71 V C 2.759 178.643 176.094 -0.350 0.000 1.051 71 V CA 2.354 64.379 62.300 -0.458 0.000 1.018 71 V CB -0.657 30.813 31.823 -0.588 0.000 0.641 71 V HN 0.482 nan 8.190 nan 0.000 0.445 72 R N -0.372 119.904 120.500 -0.373 0.000 2.081 72 R HA -0.205 4.135 4.340 -0.000 0.000 0.235 72 R C 2.411 178.651 176.300 -0.100 0.000 1.131 72 R CA 1.746 57.720 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 0.672 nan 8.270 nan 0.000 0.436 73 E N 1.168 121.286 120.200 -0.137 0.000 2.051 73 E HA -0.203 4.146 4.350 -0.000 0.000 0.192 73 E C 1.967 178.477 176.600 -0.151 0.000 0.991 73 E CA 1.197 57.523 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 0.301 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 -0.262 3.908 4.170 -0.000 0.000 0.242 74 I C 2.645 178.595 176.117 -0.277 0.000 1.088 74 I CA 1.095 62.271 61.300 -0.207 0.000 1.357 74 I CB -0.354 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 0.066 122.863 122.820 -0.038 0.000 1.933 75 A HA -0.293 4.027 4.320 -0.000 0.000 0.218 75 A C 2.213 179.797 177.584 0.000 0.000 1.175 75 A CA 1.874 53.993 52.037 0.137 0.000 0.628 75 A CB -0.634 18.612 19.000 0.411 0.000 0.814 75 A HN 0.454 nan 8.150 nan 0.000 0.444 76 Q N 0.162 119.932 119.800 -0.050 0.000 2.291 76 Q HA -0.175 4.165 4.340 -0.000 0.000 0.206 76 Q C 0.925 176.843 176.000 -0.138 0.000 0.976 76 Q CA 1.815 57.585 55.803 -0.055 0.000 0.875 76 Q CB -0.272 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 -1.121 119.082 120.400 -0.327 0.000 2.269 77 D HA -0.075 4.565 4.640 -0.000 0.000 0.208 77 D C 0.855 176.939 176.300 -0.360 0.000 0.963 77 D CA 0.850 54.597 54.000 -0.420 0.000 0.864 77 D CB 0.019 40.427 40.800 -0.653 0.000 0.936 77 D HN 0.412 nan 8.370 nan 0.000 0.505 78 F N -0.078 119.877 119.950 0.009 0.000 2.505 78 F HA 0.233 4.760 4.527 -0.000 0.000 0.289 78 F C 1.143 176.943 175.800 0.001 0.000 1.101 78 F CA -0.148 57.854 58.000 0.004 0.000 1.446 78 F CB 0.722 39.726 39.000 0.006 0.000 1.123 78 F HN -0.319 nan 8.300 nan 0.000 0.564 79 K N 0.933 121.422 120.400 0.150 0.000 2.589 79 K HA 0.207 4.527 4.320 -0.000 0.000 0.253 79 K C -0.649 175.980 176.600 0.048 0.000 0.974 79 K CA -0.453 55.885 56.287 0.084 0.000 0.835 79 K CB 1.442 33.988 32.500 0.077 0.000 1.272 79 K HN 0.039 nan 8.250 nan 0.000 0.444 80 T N 0.404 114.974 114.554 0.026 0.000 2.849 80 T HA 0.197 4.547 4.350 -0.000 0.000 0.284 80 T C 0.429 175.141 174.700 0.020 0.000 1.004 80 T CA 0.352 62.462 62.100 0.018 0.000 1.021 80 T CB 0.865 69.737 68.868 0.007 0.000 1.013 80 T HN 0.803 nan 8.240 nan 0.000 0.527 81 D N -0.795 119.619 120.400 0.023 0.000 2.945 81 D HA -0.144 4.496 4.640 -0.000 0.000 0.225 81 D C -0.470 175.843 176.300 0.023 0.000 1.158 81 D CA 0.521 54.535 54.000 0.023 0.000 0.805 81 D CB -1.607 39.201 40.800 0.012 0.000 1.098 81 D HN 0.649 nan 8.370 nan 0.000 0.426 82 L N -0.088 121.157 121.223 0.035 0.000 2.439 82 L HA 0.457 4.797 4.340 -0.000 0.000 0.261 82 L C 1.431 178.328 176.870 0.043 0.000 1.153 82 L CA -0.231 54.606 54.840 -0.004 0.000 0.808 82 L CB 0.888 42.912 42.059 -0.058 0.000 1.126 82 L HN -0.034 nan 8.230 nan 0.000 0.460 83 R N 0.855 121.339 120.500 -0.027 0.000 2.828 83 R HA 0.632 4.972 4.340 -0.000 0.000 0.264 83 R C -1.530 174.736 176.300 -0.057 0.000 1.022 83 R CA -0.774 55.358 56.100 0.054 0.000 1.021 83 R CB 1.749 32.062 30.300 0.022 0.000 1.163 83 R HN 0.254 nan 8.270 nan 0.000 0.494 84 F N 0.437 120.398 119.950 0.019 0.000 2.556 84 F HA 0.275 4.802 4.527 -0.000 0.000 0.314 84 F C 0.242 176.057 175.800 0.025 0.000 1.106 84 F CA -0.717 57.298 58.000 0.025 0.000 0.911 84 F CB 2.063 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 4.477 4.340 -0.000 0.000 0.255 85 Q C 1.213 177.308 176.000 0.159 0.000 0.980 85 Q CA 0.327 56.200 55.803 0.117 0.000 0.882 85 Q CB 1.216 29.997 28.738 0.071 0.000 1.249 85 Q HN 0.889 nan 8.270 nan 0.000 0.438 86 S N 0.450 116.217 115.700 0.111 0.000 2.383 86 S HA -0.213 4.257 4.470 -0.000 0.000 0.229 86 S C 1.844 176.501 174.600 0.096 0.000 1.030 86 S CA 1.637 59.896 58.200 0.098 0.000 1.002 86 S CB -0.388 62.851 63.200 0.065 0.000 0.829 86 S HN 0.710 nan 8.310 nan 0.000 0.467 87 S N 2.039 117.789 115.700 0.083 0.000 2.474 87 S HA 0.269 4.739 4.470 -0.000 0.000 0.235 87 S C 1.919 176.578 174.600 0.099 0.000 0.997 87 S CA 0.540 58.783 58.200 0.073 0.000 0.949 87 S CB -0.660 62.572 63.200 0.053 0.000 0.766 87 S HN 0.787 nan 8.310 nan 0.000 0.517 88 A N 1.696 124.603 122.820 0.145 0.000 1.872 88 A HA 0.139 4.459 4.320 -0.000 0.000 0.214 88 A C 2.349 180.071 177.584 0.230 0.000 1.187 88 A CA 1.408 53.566 52.037 0.201 0.000 0.614 88 A CB -0.996 18.178 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 -0.254 3.866 4.120 -0.000 0.000 0.248 89 V C 2.641 178.829 176.094 0.157 0.000 1.051 89 V CA 1.872 64.268 62.300 0.160 0.000 1.048 89 V CB -0.691 31.179 31.823 0.079 0.000 0.666 89 V HN 0.470 nan 8.190 nan 0.000 0.456 90 M N -0.012 119.644 119.600 0.094 0.000 2.175 90 M HA -0.051 4.429 4.480 -0.000 0.000 0.264 90 M C 2.403 178.717 176.300 0.023 0.000 1.063 90 M CA 1.999 57.317 55.300 0.030 0.000 1.119 90 M CB -1.542 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 0.282 123.139 122.820 0.062 0.000 1.902 91 A HA -0.116 4.204 4.320 -0.000 0.000 0.217 91 A C 2.328 179.955 177.584 0.072 0.000 1.181 91 A CA 1.283 53.355 52.037 0.058 0.000 0.623 91 A CB -0.904 18.138 19.000 0.071 0.000 0.818 91 A HN 0.460 nan 8.150 nan 0.000 0.443 92 L N -1.113 120.191 121.223 0.135 0.000 2.093 92 L HA -0.217 4.123 4.340 -0.000 0.000 0.208 92 L C 2.873 179.847 176.870 0.172 0.000 1.085 92 L CA 1.718 56.680 54.840 0.205 0.000 0.755 92 L CB -0.392 41.853 42.059 0.309 0.000 0.904 92 L HN 0.551 nan 8.230 nan 0.000 0.435 93 Q N -0.374 119.396 119.800 -0.051 0.000 2.123 93 Q HA -0.179 4.161 4.340 -0.000 0.000 0.199 93 Q C 2.125 177.952 176.000 -0.289 0.000 0.966 93 Q CA 1.001 56.427 55.803 -0.628 0.000 0.845 93 Q CB 0.238 28.405 28.738 -0.951 0.000 0.907 93 Q HN 0.388 nan 8.270 nan 0.000 0.439 94 E N 0.194 120.314 120.200 -0.134 0.000 2.051 94 E HA -0.185 4.165 4.350 -0.000 0.000 0.192 94 E C 1.840 178.430 176.600 -0.017 0.000 0.991 94 E CA 1.185 57.545 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 0.949 123.778 122.820 0.015 0.000 1.930 95 A HA -0.124 4.196 4.320 -0.000 0.000 0.217 95 A C 2.491 180.130 177.584 0.092 0.000 1.175 95 A CA 1.698 53.767 52.037 0.053 0.000 0.627 95 A CB -0.383 18.650 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 -0.133 4.337 4.470 -0.000 0.000 0.224 96 S C 1.849 176.542 174.600 0.155 0.000 1.029 96 S CA 1.371 59.670 58.200 0.164 0.000 0.988 96 S CB -0.270 63.087 63.200 0.263 0.000 0.838 96 S HN 0.686 nan 8.310 nan 0.000 0.462 97 E N 1.258 121.481 120.200 0.038 0.000 2.072 97 E HA -0.050 4.300 4.350 -0.000 0.000 0.191 97 E C 2.380 179.012 176.600 0.054 0.000 0.985 97 E CA 0.889 57.306 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 0.991 123.845 122.820 0.057 0.000 1.902 98 A HA -0.224 4.096 4.320 -0.000 0.000 0.217 98 A C 2.045 179.675 177.584 0.077 0.000 1.181 98 A CA 1.435 53.507 52.037 0.058 0.000 0.623 98 A CB -0.778 18.256 19.000 0.055 0.000 0.818 98 A HN 0.420 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 -0.154 4.396 4.550 -0.000 0.000 0.286 99 Y C 1.898 177.776 175.900 -0.036 0.000 1.145 99 Y CA 1.913 60.006 58.100 -0.012 0.000 1.148 99 Y CB -0.319 38.136 38.460 -0.007 0.000 0.981 99 Y HN 0.204 nan 8.280 nan 0.000 0.507 100 L N -1.193 119.970 121.223 -0.100 0.000 2.093 100 L HA -0.177 4.163 4.340 -0.000 0.000 0.208 100 L C 2.384 179.161 176.870 -0.154 0.000 1.085 100 L CA 0.899 55.584 54.840 -0.258 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 0.189 120.114 119.914 0.019 0.000 2.295 101 V HA -0.289 3.831 4.120 -0.000 0.000 0.246 101 V C 2.745 178.855 176.094 0.028 0.000 1.049 101 V CA 1.890 64.255 62.300 0.108 0.000 1.024 101 V CB -0.761 31.102 31.823 0.066 0.000 0.648 101 V HN 0.479 nan 8.190 nan 0.000 0.447 102 A N -0.382 122.399 122.820 -0.065 0.000 1.930 102 A HA -0.173 4.147 4.320 -0.000 0.000 0.217 102 A C 2.135 179.627 177.584 -0.153 0.000 1.175 102 A CA 1.931 53.919 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 0.460 nan 8.150 nan 0.000 0.443 103 L N -1.321 119.700 121.223 -0.336 0.000 2.056 103 L HA -0.019 4.321 4.340 -0.000 0.000 0.207 103 L C 2.132 178.844 176.870 -0.263 0.000 1.078 103 L CA 1.771 56.367 54.840 -0.408 0.000 0.749 103 L CB -0.735 40.894 42.059 -0.718 0.000 0.901 103 L HN 0.404 nan 8.230 nan 0.000 0.433 104 F N 0.029 119.898 119.950 -0.134 0.000 2.216 104 F HA -0.181 4.346 4.527 -0.000 0.000 0.300 104 F C 2.350 178.115 175.800 -0.059 0.000 1.085 104 F CA 1.181 59.132 58.000 -0.081 0.000 1.326 104 F CB -0.127 38.833 39.000 -0.067 0.000 1.027 104 F HN 0.206 nan 8.300 nan 0.000 0.497 105 E N 0.193 120.459 120.200 0.110 0.000 2.051 105 E HA -0.206 4.144 4.350 -0.000 0.000 0.192 105 E C 1.675 178.293 176.600 0.030 0.000 0.991 105 E CA 1.439 57.874 56.400 0.058 0.000 0.799 105 E CB -0.151 29.565 29.700 0.027 0.000 0.748 105 E HN 0.329 nan 8.360 nan 0.000 0.449 106 D N 0.042 120.439 120.400 -0.006 0.000 2.097 106 D HA -0.112 4.528 4.640 -0.000 0.000 0.195 106 D C 1.999 178.296 176.300 -0.005 0.000 0.989 106 D CA 1.319 55.306 54.000 -0.022 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 0.731 115.287 114.554 0.003 0.000 2.720 107 T HA -0.189 4.161 4.350 -0.000 0.000 0.268 107 T C 1.724 176.462 174.700 0.063 0.000 1.037 107 T CA 1.396 63.516 62.100 0.034 0.000 1.144 107 T CB -0.310 68.601 68.868 0.072 0.000 0.864 107 T HN 0.068 nan 8.240 nan 0.000 0.444 108 N N 0.863 119.610 118.700 0.078 0.000 2.120 108 N HA 0.027 4.767 4.740 -0.000 0.000 0.188 108 N C 1.730 177.270 175.510 0.050 0.000 1.024 108 N CA 0.941 54.029 53.050 0.064 0.000 0.852 108 N CB -0.463 38.060 38.487 0.059 0.000 1.003 108 N HN 0.344 nan 8.380 nan 0.000 0.424 109 L N -0.493 120.754 121.223 0.040 0.000 2.083 109 L HA -0.209 4.131 4.340 -0.000 0.000 0.209 109 L C 2.325 179.228 176.870 0.056 0.000 1.083 109 L CA 0.830 55.694 54.840 0.038 0.000 0.752 109 L CB -0.511 41.557 42.059 0.014 0.000 0.899 109 L HN 0.312 nan 8.230 nan 0.000 0.433 110 C N -0.392 118.932 119.300 0.040 0.000 2.440 110 C HA -0.082 4.378 4.460 -0.000 0.000 0.278 110 C C 3.143 178.191 174.990 0.097 0.000 1.295 110 C CA 0.606 59.657 59.018 0.054 0.000 1.738 110 C CB -0.976 26.777 27.740 0.022 0.000 1.987 110 C HN 0.612 nan 8.230 nan 0.000 0.492 111 A N 0.612 123.475 122.820 0.072 0.000 1.877 111 A HA -0.107 4.213 4.320 -0.000 0.000 0.216 111 A C 1.989 179.612 177.584 0.064 0.000 1.186 111 A CA 1.548 53.623 52.037 0.063 0.000 0.620 111 A CB -0.597 18.433 19.000 0.051 0.000 0.822 111 A HN 0.583 nan 8.150 nan 0.000 0.443 112 I N -1.274 119.337 120.570 0.067 0.000 2.361 112 I HA -0.253 3.917 4.170 -0.000 0.000 0.251 112 I C 2.425 178.586 176.117 0.073 0.000 1.133 112 I CA 1.669 63.003 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 0.542 nan 8.210 nan 0.000 0.424 113 H N 1.223 120.298 119.070 0.008 0.000 2.421 113 H HA -0.042 4.514 4.556 -0.000 0.000 0.298 113 H C 1.914 177.246 175.328 0.007 0.000 1.087 113 H CA 1.482 57.534 56.048 0.007 0.000 1.330 113 H CB 0.133 29.899 29.762 0.007 0.000 1.388 113 H HN 0.291 nan 8.280 nan 0.000 0.526 114 A N 0.071 122.912 122.820 0.035 0.000 2.327 114 A HA 0.167 4.487 4.320 -0.000 0.000 0.228 114 A C 0.572 178.140 177.584 -0.028 0.000 1.275 114 A CA 0.278 52.305 52.037 -0.016 0.000 0.875 114 A CB -0.387 18.636 19.000 0.038 0.000 0.925 114 A HN 0.550 nan 8.150 nan 0.000 0.493 115 K N -1.109 119.271 120.400 -0.034 0.000 3.160 115 K HA -0.183 4.137 4.320 -0.000 0.000 0.280 115 K C -0.088 176.509 176.600 -0.005 0.000 1.154 115 K CA 1.036 57.309 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 -0.362 120.143 120.500 0.007 0.000 2.902 116 R HA 0.451 4.791 4.340 -0.000 0.000 0.258 116 R C 1.123 177.432 176.300 0.015 0.000 1.071 116 R CA -0.206 55.901 56.100 0.012 0.000 1.024 116 R CB 1.433 31.744 30.300 0.017 0.000 1.184 116 R HN 0.048 nan 8.270 nan 0.000 0.492 117 V N -3.255 116.666 119.914 0.012 0.000 3.432 117 V HA 0.246 4.366 4.120 -0.000 0.000 0.298 117 V C 0.108 176.209 176.094 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 4.674 119.236 114.554 0.014 0.000 2.749 118 T HA 0.675 5.025 4.350 -0.000 0.000 0.287 118 T C 0.017 174.732 174.700 0.026 0.000 0.970 118 T CA -0.124 61.984 62.100 0.014 0.000 0.980 118 T CB 1.501 70.377 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 4.771 4.170 -0.000 0.000 0.285 119 I C -0.230 175.921 176.117 0.058 0.000 1.085 119 I CA -0.503 60.831 61.300 0.057 0.000 1.403 119 I CB 0.510 38.568 38.000 0.096 0.000 1.409 119 I HN 0.464 nan 8.210 nan 0.000 0.557 120 M N 5.096 124.730 119.600 0.058 0.000 2.690 120 M HA 0.417 4.897 4.480 -0.000 0.000 0.302 120 M C -1.978 174.352 176.300 0.051 0.000 1.234 120 M CA -1.508 53.821 55.300 0.049 0.000 0.853 120 M CB 2.124 34.746 32.600 0.037 0.000 1.748 120 M HN 0.256 nan 8.290 nan 0.000 0.469 121 P HA -0.204 nan 4.420 nan 0.000 0.216 121 P C 0.649 177.964 177.300 0.025 0.000 1.150 121 P CA 1.548 64.668 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 -1.026 119.389 120.400 0.026 0.000 2.280 122 K HA -0.132 4.188 4.320 -0.000 0.000 0.202 122 K C 1.174 177.787 176.600 0.022 0.000 1.047 122 K CA 1.499 57.799 56.287 0.022 0.000 0.942 122 K CB -0.653 31.861 32.500 0.024 0.000 0.739 122 K HN 0.110 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 -0.021 4.619 4.640 -0.000 0.000 0.203 123 D C 2.080 178.385 176.300 0.009 0.000 0.967 123 D CA 0.897 54.914 54.000 0.028 0.000 0.840 123 D CB -0.065 40.762 40.800 0.044 0.000 0.972 123 D HN 0.265 nan 8.370 nan 0.000 0.482 124 I N 0.983 121.556 120.570 0.005 0.000 2.226 124 I HA -0.271 3.899 4.170 -0.000 0.000 0.245 124 I C 2.410 178.509 176.117 -0.029 0.000 1.100 124 I CA 1.093 62.372 61.300 -0.034 0.000 1.374 124 I CB -0.192 37.783 38.000 -0.043 0.000 1.057 124 I HN -0.049 nan 8.210 nan 0.000 0.413 125 Q N 0.196 119.990 119.800 -0.009 0.000 2.079 125 Q HA -0.225 4.115 4.340 -0.000 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 -0.221 28.520 28.738 0.005 0.000 0.898 125 Q HN 0.352 nan 8.270 nan 0.000 0.430 126 L N 0.723 121.944 121.223 -0.004 0.000 2.017 126 L HA -0.144 4.196 4.340 -0.000 0.000 0.208 126 L C 2.151 179.008 176.870 -0.021 0.000 1.073 126 L CA 2.149 56.983 54.840 -0.009 0.000 0.745 126 L CB -0.866 41.190 42.059 -0.006 0.000 0.894 126 L HN 0.147 nan 8.230 nan 0.000 0.432 127 A N -0.401 122.403 122.820 -0.028 0.000 1.902 127 A HA -0.224 4.096 4.320 -0.000 0.000 0.217 127 A C 2.419 179.984 177.584 -0.032 0.000 1.181 127 A CA 1.896 53.910 52.037 -0.039 0.000 0.623 127 A CB -0.557 18.409 19.000 -0.057 0.000 0.818 127 A HN 0.526 nan 8.150 nan 0.000 0.443 128 R N -1.204 119.281 120.500 -0.026 0.000 2.115 128 R HA -0.100 4.240 4.340 -0.000 0.000 0.230 128 R C 2.402 178.704 176.300 0.002 0.000 1.111 128 R CA 1.376 57.474 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 1.666 122.164 120.500 -0.003 0.000 2.075 129 R HA -0.040 4.300 4.340 -0.000 0.000 0.232 129 R C 1.821 178.118 176.300 -0.005 0.000 1.126 129 R CA 1.521 57.619 56.100 -0.002 0.000 0.963 129 R CB -0.579 29.720 30.300 -0.003 0.000 0.858 129 R HN 0.194 nan 8.270 nan 0.000 0.435 130 I N 0.215 120.777 120.570 -0.013 0.000 2.315 130 I HA -0.183 3.987 4.170 -0.000 0.000 0.248 130 I C 2.259 178.370 176.117 -0.011 0.000 1.117 130 I CA 1.274 62.564 61.300 -0.017 0.000 1.404 130 I CB -0.252 37.730 38.000 -0.030 0.000 1.071 130 I HN 0.169 nan 8.210 nan 0.000 0.419 131 R N 0.708 121.204 120.500 -0.007 0.000 2.193 131 R HA -0.049 4.291 4.340 -0.000 0.000 0.229 131 R C 1.478 177.784 176.300 0.010 0.000 1.110 131 R CA 0.936 57.038 56.100 0.004 0.000 0.988 131 R CB -0.190 30.118 30.300 0.014 0.000 0.871 131 R HN 0.556 nan 8.270 nan 0.000 0.458 132 G N 0.256 109.061 108.800 0.008 0.000 2.141 132 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.231 132 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.231 132 G C 0.489 175.397 174.900 0.013 0.000 0.984 132 G CA 0.321 45.426 45.100 0.008 0.000 0.660 132 G HN 0.417 nan 8.290 nan 0.000 0.525 133 E N -0.531 119.683 120.200 0.022 0.000 2.122 133 E HA 0.081 4.431 4.350 -0.000 0.000 0.190 133 E C 2.697 179.309 176.600 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 29.805 29.700 0.061 0.000 0.770 133 E HN 0.538 nan 8.360 nan 0.000 0.462 134 R N 0.793 121.302 120.500 0.016 0.000 2.074 134 R HA 0.215 4.555 4.340 -0.000 0.000 0.218 134 R C 1.359 177.663 176.300 0.007 0.000 1.137 134 R CA 0.415 56.522 56.100 0.011 0.000 0.998 134 R CB -0.199 30.107 30.300 0.009 0.000 0.895 134 R HN -0.013 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 4.320 4.320 -0.000 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