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 3lr4_1_A DATA FIRST_RESID 40 DATA SEQUENCE AQRVALQLVA IVKLTRTALL YSDPDLRRAL LQDLESNEGV RVYPREKTDK DATA SEQUENCE FKLQPDESVN RLIEHDIRSR LGDDTVIAQS VNDIPGVWIS FKIDDDDYWV DATA SEQUENCE ALDR 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 40 A HA 0.000 nan 4.320 nan 0.000 0.244 40 A C 0.000 177.605 177.584 0.034 0.000 1.274 40 A CA 0.000 52.056 52.037 0.031 0.000 0.836 40 A CB 0.000 19.019 19.000 0.031 0.000 0.831 41 Q N -0.596 119.223 119.800 0.032 0.000 2.062 41 Q HA -0.224 4.118 4.340 0.004 0.000 0.209 41 Q C 2.467 178.481 176.000 0.023 0.000 0.996 41 Q CA 4.601 60.423 55.803 0.031 0.000 0.859 41 Q CB -1.674 27.080 28.738 0.026 0.000 0.920 41 Q HN 1.704 nan 8.270 nan 0.000 0.415 42 R N -0.216 120.295 120.500 0.018 0.000 2.073 42 R HA 0.051 4.393 4.340 0.004 0.000 0.234 42 R C 2.736 179.043 176.300 0.012 0.000 1.134 42 R CA 1.772 57.879 56.100 0.012 0.000 0.952 42 R CB -1.466 28.840 30.300 0.009 0.000 0.850 42 R HN 0.632 nan 8.270 nan 0.000 0.433 43 V N 0.749 120.673 119.914 0.016 0.000 2.343 43 V HA -0.178 3.945 4.120 0.004 0.000 0.247 43 V C 3.010 179.115 176.094 0.018 0.000 1.051 43 V CA 1.877 64.187 62.300 0.016 0.000 1.036 43 V CB -0.884 30.951 31.823 0.020 0.000 0.654 43 V HN 0.751 nan 8.190 nan 0.000 0.451 44 A N -0.402 122.432 122.820 0.024 0.000 1.933 44 A HA -0.148 4.174 4.320 0.004 0.000 0.218 44 A C 2.215 179.809 177.584 0.016 0.000 1.175 44 A CA 1.696 53.749 52.037 0.026 0.000 0.628 44 A CB -0.512 18.510 19.000 0.037 0.000 0.814 44 A HN 0.503 nan 8.150 nan 0.000 0.444 45 L N -1.121 120.109 121.223 0.013 0.000 2.046 45 L HA -0.251 4.091 4.340 0.004 0.000 0.208 45 L C 3.416 180.284 176.870 -0.002 0.000 1.077 45 L CA 1.689 56.532 54.840 0.005 0.000 0.747 45 L CB -0.879 41.183 42.059 0.005 0.000 0.896 45 L HN 0.630 nan 8.230 nan 0.000 0.432 46 Q N 0.335 120.134 119.800 -0.001 0.000 2.046 46 Q HA -0.164 4.178 4.340 0.004 0.000 0.200 46 Q C 2.111 178.105 176.000 -0.011 0.000 0.975 46 Q CA 1.807 57.606 55.803 -0.008 0.000 0.836 46 Q CB -1.025 27.709 28.738 -0.006 0.000 0.896 46 Q HN 0.562 nan 8.270 nan 0.000 0.428 47 L N 0.156 121.378 121.223 -0.002 0.000 2.083 47 L HA -0.153 4.189 4.340 0.004 0.000 0.209 47 L C 2.620 179.485 176.870 -0.008 0.000 1.083 47 L CA 1.058 55.897 54.840 -0.001 0.000 0.752 47 L CB -0.468 41.601 42.059 0.016 0.000 0.899 47 L HN 0.334 nan 8.230 nan 0.000 0.433 48 V N 0.177 120.088 119.914 -0.006 0.000 2.287 48 V HA -0.321 3.801 4.120 0.004 0.000 0.248 48 V C 2.780 178.854 176.094 -0.034 0.000 1.053 48 V CA 1.899 64.190 62.300 -0.015 0.000 1.027 48 V CB -0.894 30.924 31.823 -0.008 0.000 0.646 48 V HN 0.495 nan 8.190 nan 0.000 0.447 49 A N 0.028 122.830 122.820 -0.031 0.000 1.877 49 A HA -0.189 4.133 4.320 0.004 0.000 0.216 49 A C 2.162 179.711 177.584 -0.058 0.000 1.186 49 A CA 2.059 54.071 52.037 -0.041 0.000 0.620 49 A CB -0.560 18.421 19.000 -0.032 0.000 0.822 49 A HN 0.524 nan 8.150 nan 0.000 0.443 50 I N -0.400 120.137 120.570 -0.055 0.000 2.163 50 I HA -0.236 3.936 4.170 0.004 0.000 0.243 50 I C 2.349 178.399 176.117 -0.111 0.000 1.085 50 I CA 1.398 62.656 61.300 -0.070 0.000 1.347 50 I CB -0.612 37.357 38.000 -0.052 0.000 1.044 50 I HN 0.155 nan 8.210 nan 0.000 0.408 51 V N 1.025 120.873 119.914 -0.110 0.000 2.295 51 V HA -0.273 3.849 4.120 0.004 0.000 0.246 51 V C 2.468 178.395 176.094 -0.279 0.000 1.049 51 V CA 1.862 64.046 62.300 -0.192 0.000 1.024 51 V CB -0.729 31.035 31.823 -0.098 0.000 0.648 51 V HN 0.386 nan 8.190 nan 0.000 0.447 52 K N -0.153 120.146 120.400 -0.170 0.000 2.026 52 K HA -0.124 4.198 4.320 0.004 0.000 0.208 52 K C 2.125 178.635 176.600 -0.150 0.000 1.048 52 K CA 1.418 57.615 56.287 -0.149 0.000 0.929 52 K CB -0.354 32.099 32.500 -0.080 0.000 0.713 52 K HN 0.340 nan 8.250 nan 0.000 0.439 53 L N 0.632 121.779 121.223 -0.126 0.000 2.083 53 L HA -0.176 4.166 4.340 0.004 0.000 0.209 53 L C 2.413 179.201 176.870 -0.137 0.000 1.083 53 L CA 1.221 55.997 54.840 -0.106 0.000 0.752 53 L CB -0.655 41.353 42.059 -0.084 0.000 0.899 53 L HN 0.233 nan 8.230 nan 0.000 0.433 54 T N -0.921 113.515 114.554 -0.198 0.000 2.737 54 T HA -0.226 4.126 4.350 0.004 0.000 0.265 54 T C 2.000 176.503 174.700 -0.329 0.000 1.038 54 T CA 1.335 63.291 62.100 -0.239 0.000 1.144 54 T CB -0.214 68.491 68.868 -0.271 0.000 0.866 54 T HN 0.265 nan 8.240 nan 0.000 0.434 55 R N 0.553 120.734 120.500 -0.532 0.000 2.091 55 R HA -0.132 4.210 4.340 0.004 0.000 0.238 55 R C 2.389 178.586 176.300 -0.172 0.000 1.136 55 R CA 1.804 57.590 56.100 -0.524 0.000 0.959 55 R CB -0.603 29.351 30.300 -0.577 0.000 0.856 55 R HN 0.281 nan 8.270 nan 0.000 0.437 56 T N 0.698 115.194 114.554 -0.097 0.000 2.684 56 T HA -0.144 4.208 4.350 0.004 0.000 0.267 56 T C 1.813 176.580 174.700 0.112 0.000 1.036 56 T CA 1.489 63.630 62.100 0.069 0.000 1.148 56 T CB -0.356 68.537 68.868 0.042 0.000 0.863 56 T HN 0.498 nan 8.240 nan 0.000 0.436 57 A N 0.975 123.798 122.820 0.004 0.000 1.883 57 A HA -0.059 4.263 4.320 0.004 0.000 0.217 57 A C 2.242 179.835 177.584 0.015 0.000 1.186 57 A CA 1.403 53.446 52.037 0.010 0.000 0.624 57 A CB -0.895 18.083 19.000 -0.037 0.000 0.822 57 A HN 0.378 nan 8.150 nan 0.000 0.444 58 L N -1.148 120.052 121.223 -0.038 0.000 2.017 58 L HA -0.144 4.198 4.340 0.004 0.000 0.208 58 L C 2.425 179.270 176.870 -0.042 0.000 1.073 58 L CA 1.619 56.426 54.840 -0.054 0.000 0.745 58 L CB -0.643 41.345 42.059 -0.118 0.000 0.894 58 L HN 0.473 nan 8.230 nan 0.000 0.432 59 L N -1.486 119.707 121.223 -0.051 0.000 2.012 59 L HA -0.252 4.090 4.340 0.004 0.000 0.210 59 L C 1.755 178.465 176.870 -0.268 0.000 1.073 59 L CA 1.954 56.697 54.840 -0.162 0.000 0.748 59 L CB -0.622 41.308 42.059 -0.216 0.000 0.891 59 L HN 0.281 nan 8.230 nan 0.000 0.431 60 Y N -0.583 119.704 120.300 -0.022 0.000 2.461 60 Y HA 0.241 4.793 4.550 0.003 0.000 0.277 60 Y C 1.435 177.325 175.900 -0.015 0.000 1.182 60 Y CA -0.017 58.073 58.100 -0.016 0.000 1.276 60 Y CB -0.515 37.933 38.460 -0.021 0.000 1.087 60 Y HN 0.195 nan 8.280 nan 0.000 0.519 61 S N -0.356 115.389 115.700 0.074 0.000 2.572 61 S HA -0.026 4.446 4.470 0.004 0.000 0.279 61 S C -0.097 174.524 174.600 0.033 0.000 1.341 61 S CA -0.990 57.237 58.200 0.046 0.000 1.043 61 S CB 0.955 64.167 63.200 0.019 0.000 0.887 61 S HN 0.272 nan 8.310 nan 0.000 0.516 62 D N 2.841 123.259 120.400 0.030 0.000 2.401 62 D HA 0.137 4.779 4.640 0.004 0.000 0.254 62 D C -1.077 175.233 176.300 0.017 0.000 1.192 62 D CA -1.991 52.023 54.000 0.023 0.000 0.885 62 D CB 1.063 41.875 40.800 0.019 0.000 1.147 62 D HN 0.273 nan 8.370 nan 0.000 0.478 63 P HA -0.152 nan 4.420 nan 0.000 0.217 63 P C 0.655 177.964 177.300 0.015 0.000 1.148 63 P CA 0.851 63.960 63.100 0.014 0.000 0.828 63 P CB 0.423 32.130 31.700 0.013 0.000 0.783 64 D N -0.705 119.703 120.400 0.013 0.000 2.264 64 D HA -0.018 4.624 4.640 0.004 0.000 0.208 64 D C 1.670 177.977 176.300 0.011 0.000 0.966 64 D CA 0.790 54.797 54.000 0.012 0.000 0.864 64 D CB -0.250 40.556 40.800 0.010 0.000 0.933 64 D HN 0.257 nan 8.370 nan 0.000 0.499 65 L N -0.354 120.876 121.223 0.011 0.000 2.728 65 L HA 0.275 4.617 4.340 0.004 0.000 0.238 65 L C 2.063 178.938 176.870 0.008 0.000 1.143 65 L CA -0.181 54.664 54.840 0.009 0.000 0.937 65 L CB 0.243 42.306 42.059 0.007 0.000 1.225 65 L HN -0.149 nan 8.230 nan 0.000 0.507 66 R N 0.614 121.121 120.500 0.012 0.000 2.081 66 R HA -0.115 4.227 4.340 0.004 0.000 0.235 66 R C 2.341 178.647 176.300 0.011 0.000 1.131 66 R CA 1.276 57.383 56.100 0.012 0.000 0.960 66 R CB 0.129 30.441 30.300 0.020 0.000 0.856 66 R HN 0.182 nan 8.270 nan 0.000 0.436 67 R N 0.100 120.609 120.500 0.015 0.000 2.075 67 R HA -0.018 4.324 4.340 0.004 0.000 0.232 67 R C 2.152 178.454 176.300 0.003 0.000 1.126 67 R CA 1.396 57.503 56.100 0.013 0.000 0.963 67 R CB -0.963 29.347 30.300 0.017 0.000 0.858 67 R HN 0.318 nan 8.270 nan 0.000 0.435 68 A N 1.568 124.390 122.820 0.002 0.000 1.902 68 A HA -0.147 4.175 4.320 0.004 0.000 0.217 68 A C 2.226 179.805 177.584 -0.008 0.000 1.181 68 A CA 1.295 53.331 52.037 -0.002 0.000 0.623 68 A CB -0.572 18.428 19.000 -0.000 0.000 0.818 68 A HN 0.238 nan 8.150 nan 0.000 0.443 69 L N -0.084 121.135 121.223 -0.007 0.000 2.012 69 L HA -0.151 4.191 4.340 0.004 0.000 0.210 69 L C 2.252 179.109 176.870 -0.022 0.000 1.073 69 L CA 1.847 56.678 54.840 -0.014 0.000 0.748 69 L CB -0.535 41.517 42.059 -0.012 0.000 0.891 69 L HN 0.402 nan 8.230 nan 0.000 0.431 70 L N -0.800 120.411 121.223 -0.021 0.000 2.079 70 L HA -0.230 4.113 4.340 0.004 0.000 0.210 70 L C 2.770 179.614 176.870 -0.043 0.000 1.081 70 L CA 1.068 55.888 54.840 -0.033 0.000 0.752 70 L CB -0.779 41.264 42.059 -0.025 0.000 0.896 70 L HN 0.396 nan 8.230 nan 0.000 0.433 71 Q N -0.306 119.477 119.800 -0.030 0.000 2.084 71 Q HA -0.245 4.097 4.340 0.004 0.000 0.202 71 Q C 1.883 177.865 176.000 -0.030 0.000 0.978 71 Q CA 1.708 57.494 55.803 -0.029 0.000 0.844 71 Q CB -0.538 28.190 28.738 -0.017 0.000 0.898 71 Q HN 0.567 nan 8.270 nan 0.000 0.426 72 D N 0.416 120.800 120.400 -0.026 0.000 2.104 72 D HA -0.152 4.490 4.640 0.004 0.000 0.194 72 D C 2.102 178.382 176.300 -0.034 0.000 0.994 72 D CA 0.841 54.825 54.000 -0.026 0.000 0.830 72 D CB 0.062 40.848 40.800 -0.023 0.000 0.959 72 D HN 0.194 nan 8.370 nan 0.000 0.452 73 L N 0.607 121.806 121.223 -0.040 0.000 2.012 73 L HA -0.179 4.163 4.340 0.004 0.000 0.210 73 L C 2.778 179.616 176.870 -0.053 0.000 1.073 73 L CA 1.533 56.344 54.840 -0.048 0.000 0.748 73 L CB -0.535 41.492 42.059 -0.054 0.000 0.891 73 L HN 0.175 nan 8.230 nan 0.000 0.431 74 E N -0.205 119.959 120.200 -0.060 0.000 2.031 74 E HA -0.197 4.155 4.350 0.004 0.000 0.193 74 E C 2.173 178.746 176.600 -0.045 0.000 0.994 74 E CA 1.765 58.127 56.400 -0.064 0.000 0.800 74 E CB 0.093 29.746 29.700 -0.078 0.000 0.752 74 E HN 0.351 nan 8.360 nan 0.000 0.447 75 S N 0.492 116.171 115.700 -0.035 0.000 2.377 75 S HA -0.014 4.459 4.470 0.004 0.000 0.223 75 S C 1.629 176.215 174.600 -0.025 0.000 1.030 75 S CA 0.891 59.076 58.200 -0.026 0.000 0.970 75 S CB -0.124 63.064 63.200 -0.020 0.000 0.830 75 S HN 0.300 nan 8.310 nan 0.000 0.473 76 N N 0.691 119.375 118.700 -0.027 0.000 2.402 76 N HA 0.084 4.826 4.740 0.004 0.000 0.174 76 N C 1.029 176.522 175.510 -0.028 0.000 1.027 76 N CA 0.730 53.766 53.050 -0.025 0.000 0.891 76 N CB 0.022 38.495 38.487 -0.023 0.000 1.016 76 N HN 0.289 nan 8.380 nan 0.000 0.439 77 E N -0.520 119.659 120.200 -0.034 0.000 2.498 77 E HA 0.275 4.627 4.350 0.004 0.000 0.203 77 E C 0.709 177.285 176.600 -0.041 0.000 1.013 77 E CA 0.040 56.417 56.400 -0.038 0.000 0.927 77 E CB 0.218 29.892 29.700 -0.043 0.000 1.012 77 E HN 0.261 nan 8.360 nan 0.000 0.482 78 G N 0.775 109.550 108.800 -0.042 0.000 2.225 78 G HA2 -0.273 3.689 3.960 0.004 0.000 0.267 78 G HA3 -0.273 3.689 3.960 0.004 0.000 0.267 78 G C 0.023 174.886 174.900 -0.061 0.000 1.024 78 G CA 0.529 45.601 45.100 -0.046 0.000 0.784 78 G HN 0.179 nan 8.290 nan 0.000 0.507 79 V N 0.793 120.669 119.914 -0.064 0.000 2.334 79 V HA 0.445 4.567 4.120 0.004 0.000 0.281 79 V C 0.682 176.724 176.094 -0.086 0.000 1.016 79 V CA -0.761 61.496 62.300 -0.072 0.000 0.832 79 V CB 1.261 33.046 31.823 -0.063 0.000 0.999 79 V HN 0.385 nan 8.190 nan 0.000 0.439 80 R N 3.668 124.101 120.500 -0.112 0.000 2.207 80 R HA 0.600 4.942 4.340 0.004 0.000 0.334 80 R C -0.890 175.321 176.300 -0.148 0.000 1.013 80 R CA -0.462 55.525 56.100 -0.188 0.000 0.858 80 R CB 1.681 31.863 30.300 -0.196 0.000 1.094 80 R HN 0.495 nan 8.270 nan 0.000 0.457 81 V N 4.731 124.550 119.914 -0.159 0.000 2.472 81 V HA 0.384 4.507 4.120 0.004 0.000 0.290 81 V C -0.700 175.361 176.094 -0.055 0.000 1.037 81 V CA -0.548 61.788 62.300 0.060 0.000 0.908 81 V CB 0.885 32.780 31.823 0.120 0.000 0.985 81 V HN 0.597 nan 8.190 nan 0.000 0.454 82 Y N 4.546 125.066 120.300 0.367 0.000 2.545 82 Y HA 0.529 5.081 4.550 0.003 0.000 0.348 82 Y C -2.310 173.805 175.900 0.360 0.000 1.002 82 Y CA -2.841 55.480 58.100 0.369 0.000 1.039 82 Y CB 2.219 40.959 38.460 0.467 0.000 1.271 82 Y HN 0.422 nan 8.280 nan 0.000 0.467 83 P HA 0.064 nan 4.420 nan 0.000 0.269 83 P C -0.898 176.462 177.300 0.100 0.000 1.209 83 P CA -0.246 62.892 63.100 0.063 0.000 0.776 83 P CB 0.923 32.633 31.700 0.016 0.000 0.876 84 R N 2.537 122.901 120.500 -0.226 0.000 2.255 84 R HA 0.212 4.554 4.340 0.004 0.000 0.326 84 R C -0.155 176.057 176.300 -0.146 0.000 0.986 84 R CA -0.458 55.478 56.100 -0.273 0.000 0.847 84 R CB 0.629 30.365 30.300 -0.939 0.000 1.111 84 R HN 0.390 nan 8.270 nan 0.000 0.452 85 E N 3.346 123.567 120.200 0.034 0.000 2.248 85 E HA 0.125 4.477 4.350 0.004 0.000 0.272 85 E C 0.753 177.362 176.600 0.014 0.000 1.008 85 E CA -0.122 56.280 56.400 0.004 0.000 0.856 85 E CB 1.351 31.074 29.700 0.038 0.000 1.120 85 E HN 0.723 nan 8.360 nan 0.000 0.397 86 K N 0.958 121.349 120.400 -0.015 0.000 2.211 86 K HA -0.113 4.209 4.320 0.004 0.000 0.204 86 K C 1.704 178.327 176.600 0.037 0.000 1.047 86 K CA 2.173 58.458 56.287 -0.003 0.000 0.935 86 K CB -1.049 31.439 32.500 -0.019 0.000 0.728 86 K HN 0.638 nan 8.250 nan 0.000 0.452 87 T N -1.383 113.191 114.554 0.034 0.000 3.144 87 T HA 0.108 4.460 4.350 0.004 0.000 0.249 87 T C -0.176 174.554 174.700 0.050 0.000 1.089 87 T CA -0.292 61.827 62.100 0.031 0.000 0.989 87 T CB -0.171 68.703 68.868 0.009 0.000 0.992 87 T HN 0.325 nan 8.240 nan 0.000 0.540 88 D N 3.114 123.582 120.400 0.115 0.000 2.450 88 D HA 0.174 4.816 4.640 0.004 0.000 0.247 88 D C 0.270 176.653 176.300 0.139 0.000 1.162 88 D CA 0.297 54.378 54.000 0.136 0.000 0.879 88 D CB 0.768 41.771 40.800 0.339 0.000 1.163 88 D HN 0.190 nan 8.370 nan 0.000 0.472 89 K N 2.022 122.414 120.400 -0.013 0.000 2.118 89 K HA 0.523 4.845 4.320 0.004 0.000 0.264 89 K C 0.081 176.633 176.600 -0.080 0.000 1.000 89 K CA -0.548 55.686 56.287 -0.088 0.000 0.929 89 K CB 0.994 33.404 32.500 -0.150 0.000 1.021 89 K HN 0.429 nan 8.250 nan 0.000 0.463 90 F N -1.786 118.070 119.950 -0.157 0.000 2.645 90 F HA 0.588 5.118 4.527 0.004 0.000 0.310 90 F C -0.931 174.784 175.800 -0.141 0.000 1.102 90 F CA -1.193 56.666 58.000 -0.235 0.000 0.952 90 F CB 1.480 40.356 39.000 -0.208 0.000 1.326 90 F HN 0.174 nan 8.300 nan 0.000 0.456 91 K N 2.889 123.342 120.400 0.088 0.000 2.397 91 K HA 0.559 4.881 4.320 0.004 0.000 0.253 91 K C -1.031 175.669 176.600 0.166 0.000 0.932 91 K CA -0.801 55.518 56.287 0.053 0.000 0.795 91 K CB 2.637 35.122 32.500 -0.025 0.000 1.159 91 K HN 0.633 nan 8.250 nan 0.000 0.424 92 L N 2.647 123.974 121.223 0.174 0.000 2.467 92 L HA 0.069 4.411 4.340 0.004 0.000 0.270 92 L C 0.801 177.736 176.870 0.109 0.000 1.205 92 L CA -0.140 54.803 54.840 0.172 0.000 0.828 92 L CB 0.187 42.338 42.059 0.153 0.000 1.101 92 L HN 0.469 nan 8.230 nan 0.000 0.479 93 Q N 2.483 122.347 119.800 0.106 0.000 2.395 93 Q HA 0.138 4.480 4.340 0.004 0.000 0.271 93 Q C -2.057 173.984 176.000 0.068 0.000 1.026 93 Q CA -1.558 54.295 55.803 0.083 0.000 0.900 93 Q CB 0.165 28.954 28.738 0.084 0.000 1.266 93 Q HN 0.353 nan 8.270 nan 0.000 0.430 94 P HA -0.072 nan 4.420 nan 0.000 0.272 94 P C -0.656 176.670 177.300 0.043 0.000 1.230 94 P CA -0.114 63.012 63.100 0.043 0.000 0.788 94 P CB 0.502 32.222 31.700 0.034 0.000 0.949 95 D N 1.684 122.107 120.400 0.038 0.000 2.551 95 D HA 0.089 4.731 4.640 0.004 0.000 0.223 95 D C -0.430 175.887 176.300 0.028 0.000 1.144 95 D CA 0.222 54.243 54.000 0.035 0.000 1.025 95 D CB -0.414 40.405 40.800 0.032 0.000 1.085 95 D HN 0.245 nan 8.370 nan 0.000 0.506 96 E N 0.863 121.081 120.200 0.029 0.000 2.336 96 E HA 0.420 4.773 4.350 0.004 0.000 0.267 96 E C 0.329 176.943 176.600 0.024 0.000 0.906 96 E CA -1.014 55.401 56.400 0.024 0.000 0.781 96 E CB 1.832 31.546 29.700 0.024 0.000 1.261 96 E HN 0.183 nan 8.360 nan 0.000 0.436 97 S N 0.223 115.935 115.700 0.020 0.000 4.139 97 S HA -0.279 4.194 4.470 0.004 0.000 0.603 97 S C 0.802 175.414 174.600 0.020 0.000 1.897 97 S CA 1.969 60.180 58.200 0.019 0.000 4.241 97 S CB -1.142 62.070 63.200 0.020 0.000 0.221 97 S HN 0.905 nan 8.310 nan 0.000 0.488 98 V N -0.117 119.811 119.914 0.024 0.000 3.159 98 V HA 0.519 4.641 4.120 0.004 0.000 0.333 98 V C 1.336 177.452 176.094 0.036 0.000 1.424 98 V CA 0.668 62.983 62.300 0.026 0.000 1.125 98 V CB 0.152 31.989 31.823 0.023 0.000 1.075 98 V HN 0.520 nan 8.190 nan 0.000 0.482 99 N N 2.377 121.101 118.700 0.039 0.000 2.037 99 N HA -0.157 4.585 4.740 0.004 0.000 0.196 99 N C 1.855 177.401 175.510 0.060 0.000 1.034 99 N CA 1.963 55.043 53.050 0.050 0.000 0.861 99 N CB -0.318 38.200 38.487 0.051 0.000 1.039 99 N HN 0.431 nan 8.380 nan 0.000 0.427 100 R N 0.530 121.064 120.500 0.057 0.000 2.092 100 R HA 0.056 4.398 4.340 0.004 0.000 0.231 100 R C 2.352 178.703 176.300 0.086 0.000 1.119 100 R CA 0.425 56.567 56.100 0.069 0.000 0.970 100 R CB -0.820 29.514 30.300 0.056 0.000 0.864 100 R HN 0.338 nan 8.270 nan 0.000 0.440 101 L N 0.277 121.537 121.223 0.061 0.000 2.056 101 L HA -0.136 4.206 4.340 0.004 0.000 0.207 101 L C 2.453 179.385 176.870 0.104 0.000 1.078 101 L CA 1.144 56.024 54.840 0.067 0.000 0.749 101 L CB -0.460 41.615 42.059 0.027 0.000 0.901 101 L HN 0.065 nan 8.230 nan 0.000 0.433 102 I N -0.095 120.521 120.570 0.077 0.000 2.163 102 I HA -0.321 3.851 4.170 0.004 0.000 0.243 102 I C 2.467 178.634 176.117 0.084 0.000 1.085 102 I CA 1.546 62.889 61.300 0.072 0.000 1.347 102 I CB -0.342 37.691 38.000 0.055 0.000 1.044 102 I HN 0.287 nan 8.210 nan 0.000 0.408 103 E N -0.358 119.896 120.200 0.090 0.000 2.085 103 E HA -0.316 4.036 4.350 0.004 0.000 0.194 103 E C 2.041 178.695 176.600 0.089 0.000 0.994 103 E CA 1.638 58.090 56.400 0.086 0.000 0.801 103 E CB -0.331 29.422 29.700 0.088 0.000 0.743 103 E HN 0.564 nan 8.360 nan 0.000 0.453 104 H N 1.040 120.130 119.070 0.034 0.000 2.319 104 H HA -0.141 4.416 4.556 0.002 0.000 0.299 104 H C 1.507 176.851 175.328 0.026 0.000 1.092 104 H CA 2.113 58.178 56.048 0.029 0.000 1.302 104 H CB 0.094 29.872 29.762 0.026 0.000 1.373 104 H HN 0.049 nan 8.280 nan 0.000 0.497 105 D N 0.050 120.518 120.400 0.112 0.000 2.144 105 D HA -0.112 4.530 4.640 0.004 0.000 0.200 105 D C 2.388 178.683 176.300 -0.008 0.000 0.978 105 D CA 1.217 55.250 54.000 0.055 0.000 0.833 105 D CB -0.170 40.687 40.800 0.094 0.000 0.961 105 D HN 0.498 nan 8.370 nan 0.000 0.470 106 I N 0.777 121.352 120.570 0.008 0.000 2.142 106 I HA -0.257 3.915 4.170 0.004 0.000 0.240 106 I C 2.491 178.595 176.117 -0.021 0.000 1.078 106 I CA 1.117 62.420 61.300 0.005 0.000 1.343 106 I CB -0.182 37.835 38.000 0.029 0.000 1.046 106 I HN -0.075 nan 8.210 nan 0.000 0.405 107 R N 0.741 121.213 120.500 -0.046 0.000 2.096 107 R HA -0.149 4.194 4.340 0.004 0.000 0.235 107 R C 2.564 178.806 176.300 -0.097 0.000 1.127 107 R CA 1.809 57.871 56.100 -0.065 0.000 0.968 107 R CB -0.564 29.690 30.300 -0.075 0.000 0.861 107 R HN 0.498 nan 8.270 nan 0.000 0.440 108 S N 0.690 116.292 115.700 -0.164 0.000 2.400 108 S HA -0.163 4.309 4.470 0.004 0.000 0.232 108 S C 1.939 176.503 174.600 -0.060 0.000 1.025 108 S CA 1.059 59.177 58.200 -0.137 0.000 0.993 108 S CB -0.104 62.993 63.200 -0.171 0.000 0.808 108 S HN 0.297 nan 8.310 nan 0.000 0.478 109 R N 0.026 120.501 120.500 -0.042 0.000 2.156 109 R HA 0.418 4.761 4.340 0.004 0.000 0.207 109 R C 2.133 178.426 176.300 -0.012 0.000 1.040 109 R CA 0.740 56.828 56.100 -0.020 0.000 1.013 109 R CB -0.147 30.146 30.300 -0.012 0.000 0.931 109 R HN 0.368 nan 8.270 nan 0.000 0.465 110 L N -0.991 120.227 121.223 -0.009 0.000 2.408 110 L HA 0.310 4.653 4.340 0.004 0.000 0.215 110 L C 0.465 177.341 176.870 0.011 0.000 1.081 110 L CA 0.145 54.990 54.840 0.008 0.000 0.840 110 L CB 0.569 42.643 42.059 0.024 0.000 1.002 110 L HN 0.308 nan 8.230 nan 0.000 0.468 111 G N -0.241 108.556 108.800 -0.005 0.000 2.521 111 G HA2 -0.143 3.820 3.960 0.004 0.000 0.589 111 G HA3 -0.143 3.820 3.960 0.004 0.000 0.589 111 G C -0.463 174.428 174.900 -0.015 0.000 1.501 111 G CA -0.556 44.541 45.100 -0.005 0.000 0.887 111 G HN -0.089 nan 8.290 nan 0.000 0.654 112 D N 0.203 120.591 120.400 -0.019 0.000 2.310 112 D HA -0.039 4.603 4.640 0.004 0.000 0.212 112 D C 1.454 177.749 176.300 -0.008 0.000 0.965 112 D CA 1.087 55.074 54.000 -0.021 0.000 0.879 112 D CB 0.295 41.084 40.800 -0.018 0.000 0.921 112 D HN 0.399 nan 8.370 nan 0.000 0.510 113 D N -0.525 119.870 120.400 -0.008 0.000 2.339 113 D HA -0.003 4.639 4.640 0.004 0.000 0.217 113 D C 0.072 176.358 176.300 -0.024 0.000 1.050 113 D CA 0.195 54.188 54.000 -0.011 0.000 0.856 113 D CB 0.008 40.797 40.800 -0.018 0.000 0.922 113 D HN 0.070 nan 8.370 nan 0.000 0.518 114 T N 1.157 115.702 114.554 -0.015 0.000 2.871 114 T HA 0.107 4.459 4.350 0.004 0.000 0.296 114 T C 0.571 175.255 174.700 -0.026 0.000 0.998 114 T CA -0.074 62.020 62.100 -0.011 0.000 1.162 114 T CB 1.497 70.377 68.868 0.020 0.000 0.947 114 T HN -0.216 nan 8.240 nan 0.000 0.536 115 V N 5.513 125.386 119.914 -0.069 0.000 2.465 115 V HA 0.415 4.537 4.120 0.004 0.000 0.279 115 V C 0.239 176.346 176.094 0.021 0.000 1.045 115 V CA -0.540 61.681 62.300 -0.132 0.000 0.938 115 V CB 0.913 32.511 31.823 -0.375 0.000 0.986 115 V HN 0.715 nan 8.190 nan 0.000 0.467 116 I N 4.201 124.780 120.570 0.014 0.000 2.436 116 I HA 0.815 4.988 4.170 0.004 0.000 0.289 116 I C 0.059 176.228 176.117 0.087 0.000 1.010 116 I CA -0.251 61.108 61.300 0.098 0.000 1.098 116 I CB 1.862 39.919 38.000 0.095 0.000 1.266 116 I HN 0.713 nan 8.210 nan 0.000 0.434 117 A N 4.439 127.345 122.820 0.143 0.000 2.556 117 A HA 0.559 4.881 4.320 0.004 0.000 0.294 117 A C -0.087 177.614 177.584 0.195 0.000 1.091 117 A CA -0.602 51.514 52.037 0.133 0.000 0.704 117 A CB 1.740 20.747 19.000 0.012 0.000 1.300 117 A HN 0.792 nan 8.150 nan 0.000 0.406 118 Q N 0.005 119.894 119.800 0.148 0.000 2.384 118 Q HA 0.327 4.670 4.340 0.004 0.000 0.207 118 Q C 0.196 176.293 176.000 0.163 0.000 0.904 118 Q CA 0.836 56.741 55.803 0.169 0.000 0.933 118 Q CB 0.195 28.996 28.738 0.105 0.000 1.077 118 Q HN 0.990 nan 8.270 nan 0.000 0.522 119 S N -0.947 114.735 115.700 -0.029 0.000 2.537 119 S HA 0.668 5.140 4.470 0.004 0.000 0.271 119 S C -1.034 173.101 174.600 -0.775 0.000 1.148 119 S CA -0.828 57.201 58.200 -0.285 0.000 0.868 119 S CB 2.131 65.246 63.200 -0.142 0.000 1.115 119 S HN 0.025 nan 8.310 nan 0.000 0.461 120 V N 2.664 121.746 119.914 -1.387 0.000 2.588 120 V HA 0.516 4.638 4.120 0.004 0.000 0.304 120 V C -0.358 175.201 176.094 -0.892 0.000 1.042 120 V CA -0.880 60.574 62.300 -1.410 0.000 0.877 120 V CB 1.379 31.619 31.823 -2.639 0.000 0.996 120 V HN 1.060 nan 8.190 nan 0.000 0.425 121 N N 4.000 122.388 118.700 -0.521 0.000 2.708 121 N HA -0.207 4.535 4.740 0.004 0.000 0.251 121 N C 0.271 175.633 175.510 -0.248 0.000 1.017 121 N CA 1.304 54.165 53.050 -0.314 0.000 0.742 121 N CB -0.711 37.611 38.487 -0.276 0.000 0.943 121 N HN 0.962 nan 8.380 nan 0.000 0.539 122 D N -2.493 117.764 120.400 -0.238 0.000 3.077 122 D HA -0.208 4.434 4.640 0.004 0.000 0.212 122 D C 0.058 176.294 176.300 -0.106 0.000 1.125 122 D CA 0.890 54.803 54.000 -0.146 0.000 0.970 122 D CB -1.314 39.428 40.800 -0.097 0.000 1.110 122 D HN 0.569 nan 8.370 nan 0.000 0.419 123 I N 1.501 121.983 120.570 -0.146 0.000 2.304 123 I HA 0.242 4.414 4.170 0.004 0.000 0.291 123 I C -2.133 174.080 176.117 0.160 0.000 1.018 123 I CA -1.764 59.548 61.300 0.020 0.000 1.260 123 I CB 1.324 39.381 38.000 0.095 0.000 1.390 123 I HN -0.339 nan 8.210 nan 0.000 0.475 124 P HA 0.371 nan 4.420 nan 0.000 0.271 124 P C 0.034 177.525 177.300 0.318 0.000 1.218 124 P CA -0.048 63.176 63.100 0.206 0.000 0.780 124 P CB 1.041 32.805 31.700 0.106 0.000 0.901 125 G N -0.235 108.750 108.800 0.308 0.000 2.327 125 G HA2 0.281 4.243 3.960 0.004 0.000 0.291 125 G HA3 0.281 4.243 3.960 0.004 0.000 0.291 125 G C -1.854 173.106 174.900 0.101 0.000 1.290 125 G CA -0.599 44.553 45.100 0.087 0.000 0.857 125 G HN 0.319 nan 8.290 nan 0.000 0.520 126 V N 0.563 120.433 119.914 -0.073 0.000 2.318 126 V HA 0.518 4.640 4.120 0.004 0.000 0.271 126 V C -0.953 175.098 176.094 -0.071 0.000 1.030 126 V CA -0.201 62.108 62.300 0.015 0.000 0.844 126 V CB 0.553 32.379 31.823 0.005 0.000 1.015 126 V HN 0.523 nan 8.190 nan 0.000 0.460 127 W N 5.571 126.888 121.300 0.027 0.000 2.478 127 W HA 0.774 5.437 4.660 0.004 0.000 0.318 127 W C -0.319 176.306 176.519 0.175 0.000 1.062 127 W CA -0.456 56.925 57.345 0.060 0.000 1.210 127 W CB 1.367 30.725 29.460 -0.170 0.000 1.325 127 W HN 0.340 nan 8.180 nan 0.000 0.496 128 I N 3.423 124.297 120.570 0.506 0.000 2.534 128 I HA 0.229 4.401 4.170 0.004 0.000 0.288 128 I C 0.186 176.611 176.117 0.513 0.000 1.077 128 I CA -0.931 60.614 61.300 0.409 0.000 1.051 128 I CB 1.837 39.981 38.000 0.239 0.000 1.234 128 I HN 0.364 nan 8.210 nan 0.000 0.425 129 S N 5.812 121.707 115.700 0.325 0.000 2.617 129 S HA 0.786 5.258 4.470 0.004 0.000 0.269 129 S C -0.570 174.135 174.600 0.176 0.000 1.292 129 S CA -0.316 57.895 58.200 0.019 0.000 1.010 129 S CB 1.219 64.152 63.200 -0.445 0.000 0.944 129 S HN 0.538 nan 8.310 nan 0.000 0.536 130 F N -1.687 118.245 119.950 -0.030 0.000 2.745 130 F HA 0.824 5.354 4.527 0.004 0.000 0.316 130 F C -1.341 174.495 175.800 0.059 0.000 1.155 130 F CA -1.294 56.716 58.000 0.017 0.000 0.937 130 F CB 1.252 40.279 39.000 0.045 0.000 1.361 130 F HN 0.585 nan 8.300 nan 0.000 0.472 131 K N 1.542 122.076 120.400 0.223 0.000 2.469 131 K HA 0.701 5.023 4.320 0.004 0.000 0.254 131 K C -1.720 175.045 176.600 0.276 0.000 0.939 131 K CA -0.739 55.616 56.287 0.114 0.000 0.812 131 K CB 3.109 35.627 32.500 0.030 0.000 1.301 131 K HN 0.659 nan 8.250 nan 0.000 0.433 132 I N 3.192 123.925 120.570 0.272 0.000 2.439 132 I HA 0.127 4.299 4.170 0.004 0.000 0.283 132 I C -0.346 175.836 176.117 0.108 0.000 1.023 132 I CA -0.383 61.041 61.300 0.206 0.000 1.100 132 I CB 1.249 39.392 38.000 0.238 0.000 1.238 132 I HN 0.705 nan 8.210 nan 0.000 0.445 133 D N 3.482 123.915 120.400 0.054 0.000 3.845 133 D HA -0.282 4.360 4.640 0.004 0.000 0.144 133 D C 0.554 176.851 176.300 -0.005 0.000 0.889 133 D CA 1.444 55.454 54.000 0.017 0.000 1.096 133 D CB -0.293 40.514 40.800 0.011 0.000 0.515 133 D HN 0.556 nan 8.370 nan 0.000 0.525 134 D N 1.293 121.680 120.400 -0.021 0.000 2.340 134 D HA 0.088 4.730 4.640 0.004 0.000 0.220 134 D C -0.434 175.807 176.300 -0.098 0.000 1.039 134 D CA 0.385 54.355 54.000 -0.051 0.000 0.866 134 D CB -0.043 40.730 40.800 -0.044 0.000 0.913 134 D HN 0.168 nan 8.370 nan 0.000 0.523 135 D N 1.025 121.363 120.400 -0.103 0.000 2.225 135 D HA 0.157 4.799 4.640 0.004 0.000 0.248 135 D C -0.061 175.989 176.300 -0.416 0.000 1.096 135 D CA -0.029 53.817 54.000 -0.257 0.000 0.863 135 D CB 1.454 42.127 40.800 -0.211 0.000 1.156 135 D HN -0.011 nan 8.370 nan 0.000 0.450 136 D N 1.527 121.573 120.400 -0.590 0.000 2.163 136 D HA 0.345 4.987 4.640 0.004 0.000 0.248 136 D C -0.462 175.244 176.300 -0.990 0.000 1.035 136 D CA -0.189 53.435 54.000 -0.627 0.000 0.872 136 D CB 1.419 41.938 40.800 -0.469 0.000 1.183 136 D HN 0.287 nan 8.370 nan 0.000 0.445 137 Y N -0.282 119.574 120.300 -0.740 0.000 2.581 137 Y HA 0.400 4.953 4.550 0.003 0.000 0.345 137 Y C -0.637 174.831 175.900 -0.720 0.000 1.036 137 Y CA -0.997 56.622 58.100 -0.801 0.000 1.042 137 Y CB 1.591 39.167 38.460 -1.473 0.000 1.289 137 Y HN 0.336 nan 8.280 nan 0.000 0.471 138 W N 1.503 122.892 121.300 0.148 0.000 2.627 138 W HA 0.699 5.360 4.660 0.002 0.000 0.339 138 W C -1.002 175.789 176.519 0.453 0.000 1.058 138 W CA -1.159 56.398 57.345 0.354 0.000 1.223 138 W CB 1.738 31.564 29.460 0.611 0.000 1.389 138 W HN 0.304 nan 8.180 nan 0.000 0.541 139 V N 0.762 121.103 119.914 0.712 0.000 2.459 139 V HA 0.909 5.032 4.120 0.004 0.000 0.295 139 V C -0.278 175.885 176.094 0.114 0.000 1.029 139 V CA -1.165 61.375 62.300 0.400 0.000 0.874 139 V CB 0.794 32.779 31.823 0.270 0.000 0.985 139 V HN 0.647 nan 8.190 nan 0.000 0.438 140 A N 6.003 128.705 122.820 -0.197 0.000 2.318 140 A HA 0.909 5.231 4.320 0.004 0.000 0.317 140 A C -0.645 176.714 177.584 -0.374 0.000 1.159 140 A CA -0.683 50.923 52.037 -0.719 0.000 0.799 140 A CB 0.909 19.024 19.000 -1.475 0.000 1.194 140 A HN 0.962 nan 8.150 nan 0.000 0.479 141 L N 1.161 122.193 121.223 -0.319 0.000 2.303 141 L HA 0.468 4.810 4.340 0.004 0.000 0.266 141 L C -0.552 176.225 176.870 -0.155 0.000 1.011 141 L CA -1.238 53.498 54.840 -0.172 0.000 0.818 141 L CB 1.374 43.375 42.059 -0.098 0.000 1.326 141 L HN 0.520 nan 8.230 nan 0.000 0.435 142 D N 1.246 121.592 120.400 -0.089 0.000 2.389 142 D HA 0.297 4.939 4.640 0.004 0.000 0.247 142 D C 0.651 176.933 176.300 -0.031 0.000 1.128 142 D CA 0.075 54.044 54.000 -0.051 0.000 0.884 142 D CB 0.962 41.743 40.800 -0.031 0.000 1.194 142 D HN 0.579 nan 8.370 nan 0.000 0.441 143 R N 0.000 120.495 120.500 -0.009 0.000 2.786 143 R HA 0.000 4.342 4.340 0.004 0.000 0.208 143 R CA 0.000 56.105 56.100 0.009 0.000 0.921 143 R CB 0.000 30.316 30.300 0.026 0.000 0.687 143 R HN 0.000 nan 8.270 nan 0.000 0.535