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 3fxt_1_E DATA FIRST_RESID 42 DATA SEQUENCE QSMDLQGELD RFGGISVRLA RLDALDRLDA AAFQKGLQAA VQQWRSEGRT DATA SEQUENCE AVWLHIPILQ SRFIAPAASL GFCFHHAESD SSTLTLWLR 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 42 Q HA 0.000 nan 4.340 nan 0.000 0.214 42 Q C 0.000 175.982 176.000 -0.031 0.000 1.003 42 Q CA 0.000 55.787 55.803 -0.026 0.000 1.022 42 Q CB 0.000 28.724 28.738 -0.023 0.000 1.108 43 S N -0.867 114.810 115.700 -0.040 0.000 2.819 43 S HA 0.633 5.103 4.470 0.000 0.000 0.299 43 S C -0.701 173.870 174.600 -0.048 0.000 1.192 43 S CA -0.813 57.359 58.200 -0.046 0.000 0.847 43 S CB 0.997 64.158 63.200 -0.064 0.000 1.224 43 S HN 0.642 nan 8.310 nan 0.000 0.537 44 M N 2.103 121.670 119.600 -0.054 0.000 2.269 44 M HA 0.143 4.623 4.480 0.000 0.000 0.350 44 M C -0.769 175.506 176.300 -0.042 0.000 1.429 44 M CA 0.279 55.556 55.300 -0.040 0.000 1.063 44 M CB -0.120 32.456 32.600 -0.041 0.000 1.841 44 M HN 0.777 nan 8.290 nan 0.000 0.455 45 D N 4.782 125.177 120.400 -0.008 0.000 2.336 45 D HA 0.132 4.772 4.640 0.000 0.000 0.249 45 D C 0.210 176.539 176.300 0.048 0.000 1.213 45 D CA -0.250 53.760 54.000 0.016 0.000 0.870 45 D CB 0.752 41.568 40.800 0.027 0.000 1.076 45 D HN 0.559 nan 8.370 nan 0.000 0.483 46 L N 2.903 124.174 121.223 0.081 0.000 2.558 46 L HA 0.139 4.479 4.340 0.000 0.000 0.225 46 L C 0.875 177.854 176.870 0.182 0.000 1.128 46 L CA 0.568 55.498 54.840 0.150 0.000 0.868 46 L CB -0.913 41.272 42.059 0.210 0.000 1.006 46 L HN 0.610 nan 8.230 nan 0.000 0.454 47 Q N -0.258 119.638 119.800 0.161 0.000 2.460 47 Q HA -0.169 4.171 4.340 0.000 0.000 0.311 47 Q C 0.663 176.745 176.000 0.137 0.000 1.396 47 Q CA 0.403 56.282 55.803 0.126 0.000 0.838 47 Q CB -2.084 26.702 28.738 0.080 0.000 1.140 47 Q HN 0.524 nan 8.270 nan 0.000 0.415 48 G N 1.055 109.976 108.800 0.202 0.000 2.380 48 G HA2 0.266 4.226 3.960 0.000 0.000 0.262 48 G HA3 0.266 4.226 3.960 0.000 0.000 0.262 48 G C -0.456 174.446 174.900 0.004 0.000 1.243 48 G CA -0.321 44.833 45.100 0.090 0.000 0.865 48 G HN 0.308 nan 8.290 nan 0.000 0.513 49 E N 2.123 122.300 120.200 -0.037 0.000 2.146 49 E HA 0.300 4.650 4.350 0.000 0.000 0.282 49 E C -0.321 176.228 176.600 -0.084 0.000 0.989 49 E CA -0.693 55.680 56.400 -0.045 0.000 0.799 49 E CB 0.655 30.335 29.700 -0.033 0.000 1.088 49 E HN 0.268 nan 8.360 nan 0.000 0.397 50 L N 4.694 125.869 121.223 -0.080 0.000 2.380 50 L HA 0.160 4.500 4.340 0.000 0.000 0.273 50 L C 0.251 177.079 176.870 -0.070 0.000 1.138 50 L CA 0.051 54.839 54.840 -0.087 0.000 0.832 50 L CB 0.509 42.524 42.059 -0.073 0.000 1.124 50 L HN 0.597 nan 8.230 nan 0.000 0.454 51 D N 0.872 121.238 120.400 -0.056 0.000 2.487 51 D HA 0.280 4.920 4.640 0.000 0.000 0.262 51 D C 0.866 177.094 176.300 -0.120 0.000 1.130 51 D CA -0.902 53.062 54.000 -0.061 0.000 1.038 51 D CB 0.552 41.361 40.800 0.015 0.000 1.142 51 D HN 0.478 nan 8.370 nan 0.000 0.575 52 R N -0.742 119.590 120.500 -0.280 0.000 2.235 52 R HA 0.027 4.367 4.340 0.000 0.000 0.213 52 R C 0.258 176.264 176.300 -0.491 0.000 1.059 52 R CA 0.753 56.588 56.100 -0.442 0.000 0.997 52 R CB -0.557 29.378 30.300 -0.608 0.000 0.884 52 R HN 0.349 nan 8.270 nan 0.000 0.462 53 F N 1.123 121.057 119.950 -0.026 0.000 2.713 53 F HA 0.431 4.958 4.527 -0.000 0.000 0.294 53 F C 1.442 177.230 175.800 -0.019 0.000 1.152 53 F CA 0.008 58.002 58.000 -0.010 0.000 1.385 53 F CB 0.604 39.613 39.000 0.014 0.000 0.981 53 F HN 0.269 nan 8.300 nan 0.000 0.514 54 G N 0.183 109.017 108.800 0.057 0.000 2.175 54 G HA2 -0.249 3.711 3.960 0.000 0.000 0.265 54 G HA3 -0.249 3.711 3.960 0.000 0.000 0.265 54 G C 0.802 175.705 174.900 0.004 0.000 0.979 54 G CA 0.019 45.127 45.100 0.013 0.000 0.663 54 G HN 0.797 nan 8.290 nan 0.000 0.533 55 G N -1.016 107.824 108.800 0.066 0.000 2.557 55 G HA2 0.655 4.615 3.960 0.000 0.000 0.292 55 G HA3 0.655 4.615 3.960 0.000 0.000 0.292 55 G C -0.456 174.427 174.900 -0.028 0.000 1.237 55 G CA -0.275 44.868 45.100 0.072 0.000 0.978 55 G HN 0.997 nan 8.290 nan 0.000 0.498 56 I N -0.671 119.860 120.570 -0.065 0.000 2.607 56 I HA 0.424 4.594 4.170 0.000 0.000 0.290 56 I C -0.641 175.402 176.117 -0.123 0.000 1.129 56 I CA -0.451 60.689 61.300 -0.266 0.000 1.042 56 I CB 2.126 39.661 38.000 -0.775 0.000 1.242 56 I HN 0.408 nan 8.210 nan 0.000 0.421 57 S N 5.463 121.120 115.700 -0.072 0.000 2.454 57 S HA 0.642 5.112 4.470 0.000 0.000 0.306 57 S C -0.874 173.753 174.600 0.046 0.000 1.100 57 S CA -0.507 57.728 58.200 0.058 0.000 1.087 57 S CB 1.853 65.068 63.200 0.026 0.000 1.019 57 S HN 0.344 nan 8.310 nan 0.000 0.480 58 V N 4.906 124.897 119.914 0.128 0.000 2.448 58 V HA 0.500 4.620 4.120 0.000 0.000 0.295 58 V C -0.262 175.916 176.094 0.140 0.000 1.025 58 V CA -0.746 61.642 62.300 0.147 0.000 0.859 58 V CB 1.584 33.540 31.823 0.222 0.000 0.988 58 V HN 0.747 nan 8.190 nan 0.000 0.431 59 R N 4.668 125.230 120.500 0.104 0.000 2.387 59 R HA 0.446 4.786 4.340 0.000 0.000 0.314 59 R C 0.260 176.596 176.300 0.059 0.000 0.958 59 R CA -0.829 55.337 56.100 0.110 0.000 0.846 59 R CB 1.720 32.057 30.300 0.061 0.000 1.147 59 R HN 0.481 nan 8.270 nan 0.000 0.447 60 L N 2.241 123.486 121.223 0.037 0.000 2.217 60 L HA -0.062 4.278 4.340 0.000 0.000 0.211 60 L C 2.147 179.014 176.870 -0.005 0.000 1.107 60 L CA 1.588 56.383 54.840 -0.075 0.000 0.783 60 L CB -0.961 41.003 42.059 -0.157 0.000 0.919 60 L HN 0.824 nan 8.230 nan 0.000 0.442 61 A N -0.246 122.611 122.820 0.063 0.000 2.015 61 A HA -0.178 4.142 4.320 0.000 0.000 0.219 61 A C 2.387 179.987 177.584 0.027 0.000 1.163 61 A CA 1.052 53.121 52.037 0.054 0.000 0.646 61 A CB -0.254 18.788 19.000 0.070 0.000 0.806 61 A HN 0.367 nan 8.150 nan 0.000 0.448 62 R N -1.443 119.070 120.500 0.022 0.000 2.080 62 R HA 0.092 4.432 4.340 0.000 0.000 0.222 62 R C 2.071 178.380 176.300 0.015 0.000 1.107 62 R CA 1.057 57.166 56.100 0.017 0.000 0.980 62 R CB -0.503 29.808 30.300 0.019 0.000 0.879 62 R HN 0.452 nan 8.270 nan 0.000 0.439 63 L N 1.267 122.495 121.223 0.007 0.000 2.072 63 L HA -0.060 4.280 4.340 0.000 0.000 0.205 63 L C 0.375 177.236 176.870 -0.015 0.000 1.079 63 L CA 1.853 56.693 54.840 0.000 0.000 0.752 63 L CB 0.041 42.094 42.059 -0.010 0.000 0.906 63 L HN -0.001 nan 8.230 nan 0.000 0.436 64 D N -1.143 119.239 120.400 -0.030 0.000 2.749 64 D HA 0.346 4.986 4.640 0.000 0.000 0.338 64 D C 1.198 177.513 176.300 0.024 0.000 1.236 64 D CA 0.516 54.513 54.000 -0.005 0.000 0.845 64 D CB 0.721 41.507 40.800 -0.023 0.000 1.080 64 D HN 0.256 nan 8.370 nan 0.000 0.497 65 A N 1.079 123.912 122.820 0.022 0.000 1.940 65 A HA -0.095 4.225 4.320 0.000 0.000 0.219 65 A C 1.855 179.457 177.584 0.030 0.000 1.176 65 A CA 0.958 53.011 52.037 0.025 0.000 0.631 65 A CB -0.306 18.706 19.000 0.020 0.000 0.814 65 A HN 0.554 nan 8.150 nan 0.000 0.446 66 L N -1.098 120.144 121.223 0.031 0.000 2.591 66 L HA 0.063 4.403 4.340 0.000 0.000 0.228 66 L C 0.365 177.258 176.870 0.038 0.000 1.133 66 L CA 0.343 55.201 54.840 0.030 0.000 0.880 66 L CB -0.308 41.767 42.059 0.026 0.000 1.033 66 L HN 0.397 nan 8.230 nan 0.000 0.450 67 D N 1.491 121.924 120.400 0.054 0.000 2.705 67 D HA -0.205 4.435 4.640 0.000 0.000 0.240 67 D C 0.832 177.169 176.300 0.062 0.000 1.137 67 D CA 0.653 54.694 54.000 0.069 0.000 0.677 67 D CB -0.396 40.430 40.800 0.044 0.000 1.049 67 D HN 0.361 nan 8.370 nan 0.000 0.427 68 R N -0.582 119.964 120.500 0.076 0.000 2.509 68 R HA 0.218 4.558 4.340 0.000 0.000 0.297 68 R C 0.346 176.703 176.300 0.095 0.000 0.951 68 R CA -0.671 55.469 56.100 0.066 0.000 1.103 68 R CB 0.708 31.036 30.300 0.048 0.000 1.283 68 R HN 0.132 nan 8.270 nan 0.000 0.534 69 L N 2.126 123.444 121.223 0.158 0.000 2.290 69 L HA 0.209 4.549 4.340 0.000 0.000 0.284 69 L C -0.315 176.720 176.870 0.274 0.000 1.078 69 L CA -0.300 54.661 54.840 0.202 0.000 0.815 69 L CB 0.983 43.148 42.059 0.176 0.000 1.162 69 L HN -0.039 nan 8.230 nan 0.000 0.435 70 D N 3.481 124.002 120.400 0.200 0.000 2.389 70 D HA 0.312 4.952 4.640 0.000 0.000 0.247 70 D C 1.098 177.578 176.300 0.299 0.000 1.128 70 D CA 0.599 54.703 54.000 0.174 0.000 0.884 70 D CB 1.622 42.489 40.800 0.111 0.000 1.194 70 D HN 0.761 nan 8.370 nan 0.000 0.441 71 A N 3.785 126.736 122.820 0.218 0.000 1.908 71 A HA -0.096 4.224 4.320 0.000 0.000 0.218 71 A C 2.132 179.898 177.584 0.302 0.000 1.181 71 A CA 1.928 54.148 52.037 0.305 0.000 0.627 71 A CB -1.034 18.000 19.000 0.056 0.000 0.818 71 A HN 0.704 nan 8.150 nan 0.000 0.445 72 A N -0.369 122.553 122.820 0.170 0.000 1.930 72 A HA 0.233 4.553 4.320 0.000 0.000 0.217 72 A C 2.471 180.120 177.584 0.110 0.000 1.175 72 A CA 1.859 53.966 52.037 0.117 0.000 0.627 72 A CB -0.885 18.157 19.000 0.068 0.000 0.815 72 A HN 1.013 nan 8.150 nan 0.000 0.443 73 A N -1.049 121.850 122.820 0.132 0.000 1.898 73 A HA -0.007 4.313 4.320 0.000 0.000 0.216 73 A C 2.011 179.663 177.584 0.112 0.000 1.181 73 A CA 1.529 53.627 52.037 0.101 0.000 0.620 73 A CB -0.708 18.353 19.000 0.102 0.000 0.819 73 A HN 0.658 nan 8.150 nan 0.000 0.442 74 F N 0.679 120.659 119.950 0.051 0.000 2.095 74 F HA -0.235 4.292 4.527 0.000 0.000 0.298 74 F C 2.434 178.224 175.800 -0.017 0.000 1.104 74 F CA 2.325 60.312 58.000 -0.022 0.000 1.232 74 F CB -0.627 38.341 39.000 -0.053 0.000 0.987 74 F HN 0.394 nan 8.300 nan 0.000 0.475 75 Q N 0.503 120.286 119.800 -0.029 0.000 2.112 75 Q HA -0.295 4.045 4.340 0.000 0.000 0.206 75 Q C 2.456 178.341 176.000 -0.192 0.000 0.987 75 Q CA 2.248 57.966 55.803 -0.141 0.000 0.858 75 Q CB -0.341 28.410 28.738 0.022 0.000 0.905 75 Q HN 0.470 nan 8.270 nan 0.000 0.420 76 K N -0.894 119.438 120.400 -0.114 0.000 2.026 76 K HA -0.135 4.185 4.320 0.000 0.000 0.208 76 K C 1.956 178.457 176.600 -0.165 0.000 1.048 76 K CA 1.409 57.633 56.287 -0.106 0.000 0.929 76 K CB -0.389 32.079 32.500 -0.054 0.000 0.713 76 K HN 0.376 nan 8.250 nan 0.000 0.439 77 G N 1.389 110.067 108.800 -0.204 0.000 2.402 77 G HA2 -0.224 3.736 3.960 0.000 0.000 0.216 77 G HA3 -0.224 3.736 3.960 0.000 0.000 0.216 77 G C 1.404 176.092 174.900 -0.353 0.000 1.162 77 G CA 0.554 45.512 45.100 -0.237 0.000 0.777 77 G HN 0.295 nan 8.290 nan 0.000 0.539 78 L N 0.452 121.351 121.223 -0.540 0.000 2.093 78 L HA 0.025 4.365 4.340 0.000 0.000 0.208 78 L C 2.784 179.481 176.870 -0.289 0.000 1.085 78 L CA 2.421 56.945 54.840 -0.526 0.000 0.755 78 L CB -0.633 40.903 42.059 -0.872 0.000 0.904 78 L HN 0.421 nan 8.230 nan 0.000 0.435 79 Q N -0.579 119.081 119.800 -0.232 0.000 2.050 79 Q HA -0.220 4.120 4.340 0.000 0.000 0.202 79 Q C 2.127 178.029 176.000 -0.163 0.000 0.980 79 Q CA 2.087 57.809 55.803 -0.136 0.000 0.840 79 Q CB -0.263 28.414 28.738 -0.102 0.000 0.898 79 Q HN 0.613 nan 8.270 nan 0.000 0.424 80 A N 0.665 123.365 122.820 -0.200 0.000 1.902 80 A HA -0.076 4.244 4.320 0.000 0.000 0.217 80 A C 2.296 179.684 177.584 -0.328 0.000 1.181 80 A CA 1.622 53.532 52.037 -0.213 0.000 0.623 80 A CB -1.021 17.868 19.000 -0.186 0.000 0.818 80 A HN 0.585 nan 8.150 nan 0.000 0.443 81 A N -0.561 121.975 122.820 -0.472 0.000 1.902 81 A HA -0.008 4.312 4.320 0.000 0.000 0.217 81 A C 2.236 179.262 177.584 -0.929 0.000 1.181 81 A CA 1.785 53.264 52.037 -0.929 0.000 0.623 81 A CB -0.960 17.342 19.000 -1.163 0.000 0.818 81 A HN 0.375 nan 8.150 nan 0.000 0.443 82 V N -0.035 119.643 119.914 -0.393 0.000 2.295 82 V HA -0.336 3.784 4.120 0.000 0.000 0.246 82 V C 2.738 178.800 176.094 -0.055 0.000 1.049 82 V CA 2.391 64.670 62.300 -0.035 0.000 1.024 82 V CB -0.813 31.058 31.823 0.080 0.000 0.648 82 V HN 0.783 nan 8.190 nan 0.000 0.447 83 Q N -0.870 118.861 119.800 -0.115 0.000 2.112 83 Q HA -0.280 4.060 4.340 0.000 0.000 0.206 83 Q C 2.425 178.372 176.000 -0.088 0.000 0.987 83 Q CA 1.894 57.647 55.803 -0.084 0.000 0.858 83 Q CB -0.107 28.576 28.738 -0.092 0.000 0.905 83 Q HN 0.552 nan 8.270 nan 0.000 0.420 84 Q N -0.726 118.962 119.800 -0.188 0.000 2.079 84 Q HA -0.148 4.192 4.340 0.000 0.000 0.200 84 Q C 1.752 177.744 176.000 -0.012 0.000 0.974 84 Q CA 1.144 56.850 55.803 -0.161 0.000 0.840 84 Q CB -0.190 28.371 28.738 -0.296 0.000 0.898 84 Q HN 0.587 nan 8.270 nan 0.000 0.430 85 W N 0.990 122.284 121.300 -0.010 0.000 2.425 85 W HA -0.024 4.636 4.660 -0.000 0.000 0.277 85 W C 2.130 178.632 176.519 -0.029 0.000 1.231 85 W CA 0.365 57.703 57.345 -0.011 0.000 1.248 85 W CB -0.576 28.886 29.460 0.003 0.000 1.117 85 W HN 0.241 nan 8.180 nan 0.000 0.568 86 R N 0.585 121.179 120.500 0.157 0.000 2.061 86 R HA -0.129 4.211 4.340 0.000 0.000 0.230 86 R C 2.353 178.680 176.300 0.045 0.000 1.140 86 R CA 2.171 58.311 56.100 0.066 0.000 0.940 86 R CB -0.972 29.346 30.300 0.029 0.000 0.839 86 R HN 0.060 nan 8.270 nan 0.000 0.429 87 S N 0.984 116.706 115.700 0.036 0.000 2.595 87 S HA -0.087 4.383 4.470 0.000 0.000 0.235 87 S C 1.115 175.735 174.600 0.034 0.000 0.974 87 S CA 1.028 59.241 58.200 0.023 0.000 0.942 87 S CB -0.215 62.989 63.200 0.007 0.000 0.766 87 S HN 0.524 nan 8.310 nan 0.000 0.536 88 E N -0.006 120.231 120.200 0.063 0.000 2.548 88 E HA 0.398 4.748 4.350 0.000 0.000 0.206 88 E C 0.971 177.598 176.600 0.045 0.000 1.005 88 E CA -0.013 56.424 56.400 0.062 0.000 0.951 88 E CB -0.286 29.472 29.700 0.096 0.000 1.035 88 E HN 0.480 nan 8.360 nan 0.000 0.470 89 G N 2.296 111.114 108.800 0.030 0.000 2.198 89 G HA2 -0.269 3.691 3.960 0.000 0.000 0.257 89 G HA3 -0.269 3.691 3.960 0.000 0.000 0.257 89 G C 0.012 174.900 174.900 -0.021 0.000 1.042 89 G CA -0.139 44.959 45.100 -0.003 0.000 0.791 89 G HN 0.122 nan 8.290 nan 0.000 0.502 90 R N -0.166 120.332 120.500 -0.003 0.000 2.594 90 R HA 0.362 4.702 4.340 0.000 0.000 0.272 90 R C 1.922 178.157 176.300 -0.108 0.000 1.074 90 R CA 0.591 56.665 56.100 -0.043 0.000 1.105 90 R CB 0.423 30.699 30.300 -0.040 0.000 1.008 90 R HN 0.492 nan 8.270 nan 0.000 0.472 91 T N -1.703 112.770 114.554 -0.135 0.000 2.976 91 T HA 0.251 4.601 4.350 0.000 0.000 0.257 91 T C 0.779 175.274 174.700 -0.341 0.000 1.051 91 T CA 0.530 62.478 62.100 -0.253 0.000 1.141 91 T CB 0.327 69.097 68.868 -0.165 0.000 0.881 91 T HN 0.656 nan 8.240 nan 0.000 0.461 92 A N 0.040 122.751 122.820 -0.182 0.000 2.610 92 A HA 0.687 5.007 4.320 0.000 0.000 0.291 92 A C -1.626 175.887 177.584 -0.120 0.000 1.086 92 A CA -0.799 51.120 52.037 -0.196 0.000 0.677 92 A CB 1.609 20.510 19.000 -0.165 0.000 1.278 92 A HN 0.253 nan 8.150 nan 0.000 0.414 93 V N -0.006 119.806 119.914 -0.170 0.000 2.540 93 V HA 0.581 4.701 4.120 0.000 0.000 0.302 93 V C -1.356 174.727 176.094 -0.018 0.000 1.035 93 V CA -0.302 61.999 62.300 0.003 0.000 0.873 93 V CB 1.447 33.429 31.823 0.266 0.000 0.992 93 V HN 0.825 nan 8.190 nan 0.000 0.428 94 W N 4.586 125.968 121.300 0.135 0.000 2.529 94 W HA 0.767 5.427 4.660 0.000 0.000 0.321 94 W C -0.638 175.976 176.519 0.159 0.000 1.047 94 W CA -0.531 56.913 57.345 0.165 0.000 1.216 94 W CB 1.412 30.916 29.460 0.072 0.000 1.357 94 W HN 0.290 nan 8.180 nan 0.000 0.489 95 L N 4.440 125.865 121.223 0.336 0.000 2.319 95 L HA 0.308 4.648 4.340 0.000 0.000 0.281 95 L C 0.025 177.007 176.870 0.187 0.000 1.005 95 L CA -0.959 53.986 54.840 0.176 0.000 0.828 95 L CB 1.139 43.174 42.059 -0.039 0.000 1.227 95 L HN 0.441 nan 8.230 nan 0.000 0.415 96 H N 5.598 124.722 119.070 0.092 0.000 2.604 96 H HA 0.449 5.005 4.556 0.000 0.000 0.306 96 H C -1.076 174.274 175.328 0.036 0.000 1.075 96 H CA -0.405 55.684 56.048 0.067 0.000 1.357 96 H CB 1.301 31.095 29.762 0.053 0.000 1.426 96 H HN 0.511 nan 8.280 nan 0.000 0.470 97 I N 8.468 128.844 120.570 -0.324 0.000 2.390 97 I HA 0.220 4.390 4.170 0.000 0.000 0.283 97 I C -2.358 173.615 176.117 -0.240 0.000 1.016 97 I CA -2.150 59.048 61.300 -0.171 0.000 1.151 97 I CB 1.794 39.764 38.000 -0.049 0.000 1.293 97 I HN 0.395 nan 8.210 nan 0.000 0.458 98 P HA 0.075 nan 4.420 nan 0.000 0.268 98 P C 1.071 178.358 177.300 -0.023 0.000 1.208 98 P CA 0.049 63.133 63.100 -0.027 0.000 0.777 98 P CB 1.196 32.936 31.700 0.066 0.000 0.875 99 I N 2.046 122.607 120.570 -0.016 0.000 2.208 99 I HA -0.234 3.936 4.170 0.000 0.000 0.245 99 I C 1.540 177.645 176.117 -0.020 0.000 1.097 99 I CA 1.567 62.858 61.300 -0.016 0.000 1.363 99 I CB -0.050 37.943 38.000 -0.011 0.000 1.051 99 I HN 0.298 nan 8.210 nan 0.000 0.413 100 L N -0.120 121.094 121.223 -0.015 0.000 2.465 100 L HA -0.130 4.210 4.340 0.000 0.000 0.224 100 L C 1.629 178.463 176.870 -0.061 0.000 1.145 100 L CA 0.682 55.503 54.840 -0.030 0.000 0.834 100 L CB -0.358 41.692 42.059 -0.016 0.000 0.944 100 L HN 0.333 nan 8.230 nan 0.000 0.451 101 Q N -1.098 118.676 119.800 -0.044 0.000 2.212 101 Q HA 0.091 4.431 4.340 0.000 0.000 0.213 101 Q C 1.567 177.470 176.000 -0.163 0.000 0.874 101 Q CA -0.218 55.533 55.803 -0.086 0.000 0.965 101 Q CB 0.503 29.318 28.738 0.128 0.000 1.074 101 Q HN 0.262 nan 8.270 nan 0.000 0.473 102 S N 1.010 116.633 115.700 -0.128 0.000 2.507 102 S HA -0.134 4.336 4.470 0.000 0.000 0.235 102 S C 1.695 176.199 174.600 -0.161 0.000 0.988 102 S CA 0.561 58.712 58.200 -0.083 0.000 0.944 102 S CB -0.108 63.079 63.200 -0.022 0.000 0.762 102 S HN 0.520 nan 8.310 nan 0.000 0.526 103 R N 0.383 120.676 120.500 -0.345 0.000 2.261 103 R HA -0.095 4.245 4.340 0.000 0.000 0.236 103 R C 0.839 176.923 176.300 -0.361 0.000 1.141 103 R CA 1.376 57.242 56.100 -0.390 0.000 1.001 103 R CB -0.734 29.256 30.300 -0.516 0.000 0.866 103 R HN 0.348 nan 8.270 nan 0.000 0.468 104 F N 0.807 120.696 119.950 -0.103 0.000 2.743 104 F HA 0.257 4.784 4.527 0.000 0.000 0.297 104 F C 1.892 177.674 175.800 -0.031 0.000 1.131 104 F CA -0.493 57.432 58.000 -0.126 0.000 1.426 104 F CB -0.126 38.570 39.000 -0.506 0.000 1.116 104 F HN -0.104 nan 8.300 nan 0.000 0.583 105 I N 0.062 120.678 120.570 0.076 0.000 2.133 105 I HA -0.278 3.892 4.170 0.000 0.000 0.238 105 I C 2.702 178.821 176.117 0.003 0.000 1.074 105 I CA 1.323 62.625 61.300 0.004 0.000 1.342 105 I CB -0.812 37.179 38.000 -0.014 0.000 1.053 105 I HN 0.089 nan 8.210 nan 0.000 0.404 106 A N 1.450 124.282 122.820 0.021 0.000 1.883 106 A HA -0.140 4.180 4.320 0.000 0.000 0.217 106 A C 0.058 177.675 177.584 0.054 0.000 1.186 106 A CA 1.971 54.023 52.037 0.026 0.000 0.624 106 A CB -2.106 16.909 19.000 0.026 0.000 0.822 106 A HN 0.296 nan 8.150 nan 0.000 0.444 107 P HA -0.130 nan 4.420 nan 0.000 0.217 107 P C 1.643 179.005 177.300 0.104 0.000 1.150 107 P CA 1.964 65.132 63.100 0.112 0.000 0.832 107 P CB -0.224 31.590 31.700 0.189 0.000 0.787 108 A N 0.635 123.521 122.820 0.110 0.000 1.877 108 A HA -0.101 4.219 4.320 0.000 0.000 0.216 108 A C 2.480 180.177 177.584 0.187 0.000 1.186 108 A CA 2.335 54.394 52.037 0.036 0.000 0.620 108 A CB -1.593 17.294 19.000 -0.188 0.000 0.822 108 A HN 0.209 nan 8.150 nan 0.000 0.443 109 A N 0.474 123.350 122.820 0.093 0.000 1.908 109 A HA -0.153 4.167 4.320 0.000 0.000 0.218 109 A C 2.509 180.143 177.584 0.085 0.000 1.181 109 A CA 2.587 54.669 52.037 0.074 0.000 0.627 109 A CB -1.162 17.831 19.000 -0.012 0.000 0.818 109 A HN 1.155 nan 8.150 nan 0.000 0.445 110 S N -0.238 115.505 115.700 0.073 0.000 2.419 110 S HA -0.072 4.398 4.470 0.000 0.000 0.235 110 S C 1.509 176.149 174.600 0.067 0.000 1.019 110 S CA 1.535 59.769 58.200 0.057 0.000 0.982 110 S CB -0.567 62.660 63.200 0.047 0.000 0.789 110 S HN 0.451 nan 8.310 nan 0.000 0.490 111 L N 0.501 121.796 121.223 0.119 0.000 2.592 111 L HA 0.382 4.722 4.340 0.000 0.000 0.227 111 L C 1.920 178.843 176.870 0.088 0.000 1.127 111 L CA 0.391 55.306 54.840 0.125 0.000 0.884 111 L CB -0.080 42.101 42.059 0.203 0.000 1.065 111 L HN 0.635 nan 8.230 nan 0.000 0.457 112 G N -0.843 108.001 108.800 0.074 0.000 2.284 112 G HA2 -0.236 3.724 3.960 0.000 0.000 0.201 112 G HA3 -0.236 3.724 3.960 0.000 0.000 0.201 112 G C 0.181 175.035 174.900 -0.076 0.000 0.998 112 G CA -0.705 44.374 45.100 -0.035 0.000 0.651 112 G HN 0.070 nan 8.290 nan 0.000 0.489 113 F N 2.040 121.970 119.950 -0.034 0.000 2.602 113 F HA 0.436 4.964 4.527 0.000 0.000 0.367 113 F C 1.614 177.350 175.800 -0.107 0.000 1.126 113 F CA 0.506 58.469 58.000 -0.062 0.000 1.321 113 F CB 0.478 39.447 39.000 -0.052 0.000 1.094 113 F HN 0.547 nan 8.300 nan 0.000 0.594 114 C N 1.803 121.132 119.300 0.049 0.000 2.971 114 C HA 0.678 5.138 4.460 0.000 0.000 0.310 114 C C -0.585 174.403 174.990 -0.003 0.000 1.285 114 C CA -1.716 57.285 59.018 -0.030 0.000 1.593 114 C CB 0.593 28.337 27.740 0.006 0.000 2.076 114 C HN 0.554 nan 8.230 nan 0.000 0.472 115 F N 1.818 121.825 119.950 0.095 0.000 2.538 115 F HA 0.255 4.783 4.527 0.000 0.000 0.371 115 F C 1.835 177.715 175.800 0.133 0.000 1.087 115 F CA 0.516 58.578 58.000 0.103 0.000 1.250 115 F CB 0.034 39.075 39.000 0.067 0.000 1.110 115 F HN 0.798 nan 8.300 nan 0.000 0.570 116 H N 3.541 122.806 119.070 0.324 0.000 2.337 116 H HA 0.053 4.609 4.556 -0.000 0.000 0.311 116 H C 0.146 175.705 175.328 0.385 0.000 1.054 116 H CA 1.557 57.807 56.048 0.336 0.000 1.385 116 H CB 0.495 30.534 29.762 0.461 0.000 1.437 116 H HN 0.695 nan 8.280 nan 0.000 0.553 117 H N -1.934 117.394 119.070 0.431 0.000 2.932 117 H HA 0.607 5.163 4.556 0.000 0.000 0.307 117 H C -1.722 173.710 175.328 0.172 0.000 1.391 117 H CA -0.499 55.696 56.048 0.246 0.000 1.130 117 H CB 1.029 30.960 29.762 0.283 0.000 1.836 117 H HN 0.256 nan 8.280 nan 0.000 0.522 118 A N 1.340 124.218 122.820 0.097 0.000 2.422 118 A HA 0.491 4.811 4.320 0.000 0.000 0.302 118 A C -0.495 177.152 177.584 0.105 0.000 1.041 118 A CA -0.838 51.199 52.037 -0.001 0.000 0.708 118 A CB 1.879 20.814 19.000 -0.109 0.000 1.257 118 A HN 0.611 nan 8.150 nan 0.000 0.414 119 E N 0.695 120.954 120.200 0.099 0.000 2.292 119 E HA 0.250 4.600 4.350 0.000 0.000 0.258 119 E C 1.398 178.025 176.600 0.045 0.000 1.115 119 E CA 0.308 56.768 56.400 0.101 0.000 0.929 119 E CB 0.886 30.662 29.700 0.127 0.000 1.161 119 E HN 0.758 nan 8.360 nan 0.000 0.453 120 S N 0.461 116.185 115.700 0.040 0.000 2.387 120 S HA -0.189 4.281 4.470 0.000 0.000 0.230 120 S C 0.864 175.472 174.600 0.013 0.000 1.035 120 S CA 1.865 60.076 58.200 0.019 0.000 1.014 120 S CB -0.172 63.039 63.200 0.019 0.000 0.836 120 S HN 0.588 nan 8.310 nan 0.000 0.466 121 D N 0.433 120.850 120.400 0.028 0.000 2.501 121 D HA 0.275 4.915 4.640 0.000 0.000 0.224 121 D C 0.246 176.558 176.300 0.020 0.000 1.202 121 D CA 0.258 54.273 54.000 0.025 0.000 0.829 121 D CB 0.165 40.987 40.800 0.037 0.000 1.023 121 D HN 0.520 nan 8.370 nan 0.000 0.499 122 S N -0.867 114.832 115.700 -0.002 0.000 2.595 122 S HA 0.627 5.097 4.470 0.000 0.000 0.270 122 S C -1.019 173.512 174.600 -0.114 0.000 1.145 122 S CA -0.613 57.532 58.200 -0.093 0.000 0.825 122 S CB 1.529 64.639 63.200 -0.150 0.000 1.107 122 S HN 0.296 nan 8.310 nan 0.000 0.461 123 S N 0.144 115.737 115.700 -0.178 0.000 2.632 123 S HA 0.876 5.346 4.470 0.000 0.000 0.289 123 S C -1.024 173.499 174.600 -0.128 0.000 1.115 123 S CA -0.770 57.378 58.200 -0.087 0.000 0.889 123 S CB 1.665 64.949 63.200 0.141 0.000 1.116 123 S HN 0.931 nan 8.310 nan 0.000 0.486 124 T N 2.099 116.612 114.554 -0.069 0.000 2.841 124 T HA 0.582 4.932 4.350 0.000 0.000 0.285 124 T C -0.706 174.124 174.700 0.216 0.000 0.991 124 T CA -0.559 61.565 62.100 0.039 0.000 0.966 124 T CB 0.636 69.466 68.868 -0.064 0.000 0.962 124 T HN 0.572 nan 8.240 nan 0.000 0.438 125 L N 1.844 123.197 121.223 0.217 0.000 2.319 125 L HA 0.847 5.187 4.340 0.000 0.000 0.267 125 L C 0.236 177.250 176.870 0.241 0.000 1.011 125 L CA -0.893 54.070 54.840 0.205 0.000 0.818 125 L CB 2.246 44.359 42.059 0.089 0.000 1.316 125 L HN 0.540 nan 8.230 nan 0.000 0.432 126 T N 1.582 116.224 114.554 0.146 0.000 2.916 126 T HA 0.634 4.984 4.350 0.000 0.000 0.305 126 T C -1.804 172.743 174.700 -0.256 0.000 1.119 126 T CA -0.392 61.586 62.100 -0.202 0.000 1.008 126 T CB 1.699 70.104 68.868 -0.772 0.000 1.129 126 T HN 0.363 nan 8.240 nan 0.000 0.480 127 L N 4.503 125.405 121.223 -0.536 0.000 2.406 127 L HA 0.663 5.003 4.340 0.000 0.000 0.270 127 L C -1.246 175.433 176.870 -0.319 0.000 0.982 127 L CA -0.569 53.889 54.840 -0.637 0.000 0.843 127 L CB 1.274 42.516 42.059 -1.361 0.000 1.225 127 L HN 0.849 nan 8.230 nan 0.000 0.412 128 W N 5.642 126.745 121.300 -0.329 0.000 2.216 128 W HA 0.308 4.968 4.660 -0.000 0.000 0.326 128 W C 0.158 176.579 176.519 -0.163 0.000 1.319 128 W CA 0.107 57.328 57.345 -0.208 0.000 1.213 128 W CB 0.799 30.171 29.460 -0.147 0.000 1.171 128 W HN 0.610 nan 8.180 nan 0.000 0.557 129 L N 4.692 125.680 121.223 -0.392 0.000 2.515 129 L HA 0.336 4.676 4.340 0.000 0.000 0.202 129 L C 0.853 177.456 176.870 -0.446 0.000 1.056 129 L CA 0.378 55.046 54.840 -0.287 0.000 0.847 129 L CB -0.155 41.774 42.059 -0.217 0.000 1.131 129 L HN 0.475 nan 8.230 nan 0.000 0.484 130 R N 0.000 119.908 120.500 -0.986 0.000 2.786 130 R HA 0.000 4.340 4.340 0.000 0.000 0.208 130 R CA 0.000 55.588 56.100 -0.853 0.000 0.921 130 R CB 0.000 30.111 30.300 -0.315 0.000 0.687 130 R HN 0.000 nan 8.270 nan 0.000 0.535