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 3lue_1_N DATA FIRST_RESID 42 DATA SEQUENCE AWEKQQRKTF TAWCNSHLRK AGTQIENIEE DFRNGLKLML LLEVISGERL DATA SEQUENCE PRPDKGKMRF HKIANVNKAL DFIASKGVKL VSIGAEEIVD GNLKMTLGMI DATA SEQUENCE WTIILRFAI 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 A HA 0.000 nan 4.320 nan 0.000 0.244 42 A C 0.000 177.518 177.584 -0.110 0.000 1.274 42 A CA 0.000 51.999 52.037 -0.063 0.000 0.836 42 A CB 0.000 19.013 19.000 0.022 0.000 0.831 43 W N 1.274 122.526 121.300 -0.080 0.000 2.342 43 W HA -0.098 4.562 4.660 -0.000 0.000 0.297 43 W C 1.119 177.553 176.519 -0.141 0.000 1.213 43 W CA 1.576 58.852 57.345 -0.114 0.000 1.251 43 W CB -1.013 28.377 29.460 -0.117 0.000 1.136 43 W HN 0.564 nan 8.180 nan 0.000 0.526 44 E N 1.234 120.667 120.200 -1.278 0.000 2.058 44 E HA -0.268 4.081 4.350 -0.001 0.000 0.194 44 E C 2.369 178.647 176.600 -0.537 0.000 0.997 44 E CA 2.093 57.791 56.400 -1.170 0.000 0.801 44 E CB -0.282 28.686 29.700 -1.220 0.000 0.746 44 E HN 0.244 nan 8.360 nan 0.000 0.450 45 K N -0.128 120.040 120.400 -0.386 0.000 2.097 45 K HA -0.193 4.126 4.320 -0.001 0.000 0.205 45 K C 2.191 178.682 176.600 -0.181 0.000 1.050 45 K CA 1.336 57.485 56.287 -0.229 0.000 0.938 45 K CB 0.139 32.539 32.500 -0.167 0.000 0.718 45 K HN 0.059 nan 8.250 nan 0.000 0.442 46 Q N 0.665 120.362 119.800 -0.172 0.000 1.990 46 Q HA -0.200 4.140 4.340 -0.001 0.000 0.200 46 Q C 2.117 178.001 176.000 -0.193 0.000 0.980 46 Q CA 1.495 57.222 55.803 -0.126 0.000 0.832 46 Q CB -0.591 28.101 28.738 -0.077 0.000 0.897 46 Q HN 0.465 nan 8.270 nan 0.000 0.427 47 Q N 0.470 120.087 119.800 -0.305 0.000 2.152 47 Q HA -0.187 4.153 4.340 -0.001 0.000 0.206 47 Q C 2.239 177.862 176.000 -0.629 0.000 0.985 47 Q CA 1.472 56.880 55.803 -0.658 0.000 0.863 47 Q CB -0.048 28.281 28.738 -0.681 0.000 0.904 47 Q HN 0.259 nan 8.270 nan 0.000 0.422 48 R N 0.634 120.947 120.500 -0.312 0.000 2.075 48 R HA -0.149 4.190 4.340 -0.001 0.000 0.232 48 R C 2.189 178.482 176.300 -0.012 0.000 1.126 48 R CA 1.637 57.668 56.100 -0.116 0.000 0.963 48 R CB -0.032 30.207 30.300 -0.102 0.000 0.858 48 R HN 0.008 nan 8.270 nan 0.000 0.435 49 K N -0.553 119.824 120.400 -0.039 0.000 2.025 49 K HA -0.097 4.223 4.320 -0.001 0.000 0.207 49 K C 1.751 178.408 176.600 0.096 0.000 1.049 49 K CA 1.991 58.292 56.287 0.023 0.000 0.933 49 K CB -0.070 32.428 32.500 -0.003 0.000 0.714 49 K HN 0.171 nan 8.250 nan 0.000 0.438 50 T N 1.167 115.769 114.554 0.081 0.000 2.674 50 T HA -0.117 4.232 4.350 -0.001 0.000 0.265 50 T C 1.611 176.580 174.700 0.448 0.000 1.039 50 T CA 1.340 63.567 62.100 0.211 0.000 1.150 50 T CB -0.309 68.661 68.868 0.171 0.000 0.864 50 T HN 0.105 nan 8.240 nan 0.000 0.427 51 F N 2.043 122.110 119.950 0.196 0.000 2.126 51 F HA -0.090 4.436 4.527 -0.001 0.000 0.299 51 F C 2.830 178.838 175.800 0.346 0.000 1.096 51 F CA 0.682 58.847 58.000 0.276 0.000 1.255 51 F CB -1.895 37.243 39.000 0.230 0.000 0.997 51 F HN 0.160 nan 8.300 nan 0.000 0.479 52 T N 0.316 115.129 114.554 0.432 0.000 2.674 52 T HA -0.164 4.185 4.350 -0.001 0.000 0.265 52 T C 2.310 177.168 174.700 0.263 0.000 1.039 52 T CA 1.582 63.859 62.100 0.296 0.000 1.150 52 T CB -0.732 68.231 68.868 0.160 0.000 0.864 52 T HN 0.253 nan 8.240 nan 0.000 0.427 53 A N 0.393 123.358 122.820 0.242 0.000 1.908 53 A HA -0.141 4.178 4.320 -0.001 0.000 0.218 53 A C 2.065 179.786 177.584 0.229 0.000 1.181 53 A CA 1.738 53.888 52.037 0.188 0.000 0.627 53 A CB -1.191 17.909 19.000 0.166 0.000 0.818 53 A HN 0.722 nan 8.150 nan 0.000 0.445 54 W N 0.092 121.495 121.300 0.172 0.000 2.355 54 W HA -0.229 4.431 4.660 -0.000 0.000 0.309 54 W C 2.375 179.016 176.519 0.204 0.000 1.206 54 W CA 1.932 59.383 57.345 0.176 0.000 1.284 54 W CB -0.675 28.918 29.460 0.221 0.000 1.145 54 W HN 0.357 nan 8.180 nan 0.000 0.502 55 C N 0.438 120.008 119.300 0.450 0.000 2.413 55 C HA -0.219 4.241 4.460 -0.001 0.000 0.276 55 C C 2.389 177.416 174.990 0.060 0.000 1.248 55 C CA 1.797 60.980 59.018 0.274 0.000 1.742 55 C CB -1.745 26.305 27.740 0.516 0.000 2.017 55 C HN 0.461 nan 8.230 nan 0.000 0.481 56 N N 0.861 119.603 118.700 0.069 0.000 2.166 56 N HA -0.138 4.601 4.740 -0.001 0.000 0.186 56 N C 1.786 177.245 175.510 -0.085 0.000 1.019 56 N CA 1.500 54.551 53.050 0.003 0.000 0.856 56 N CB -0.128 38.370 38.487 0.018 0.000 0.993 56 N HN 0.635 nan 8.380 nan 0.000 0.426 57 S N -0.321 115.275 115.700 -0.173 0.000 2.507 57 S HA -0.105 4.365 4.470 -0.001 0.000 0.235 57 S C 1.362 175.698 174.600 -0.439 0.000 0.988 57 S CA 0.782 58.806 58.200 -0.293 0.000 0.944 57 S CB -0.186 62.801 63.200 -0.356 0.000 0.762 57 S HN 0.400 nan 8.310 nan 0.000 0.526 58 H N 0.647 119.531 119.070 -0.310 0.000 2.422 58 H HA 0.357 4.913 4.556 -0.001 0.000 0.303 58 H C 2.031 177.254 175.328 -0.176 0.000 1.033 58 H CA 0.827 56.694 56.048 -0.300 0.000 1.335 58 H CB -0.270 29.200 29.762 -0.486 0.000 1.458 58 H HN 0.321 nan 8.280 nan 0.000 0.556 59 L N 1.548 122.766 121.223 -0.008 0.000 2.127 59 L HA -0.185 4.154 4.340 -0.001 0.000 0.211 59 L C 2.693 179.551 176.870 -0.020 0.000 1.089 59 L CA 1.232 56.072 54.840 0.000 0.000 0.757 59 L CB -0.300 41.779 42.059 0.033 0.000 0.899 59 L HN 0.289 nan 8.230 nan 0.000 0.434 60 R N 0.640 121.116 120.500 -0.040 0.000 2.200 60 R HA -0.182 4.157 4.340 -0.001 0.000 0.234 60 R C 1.797 178.075 176.300 -0.038 0.000 1.127 60 R CA 1.192 57.267 56.100 -0.041 0.000 0.989 60 R CB -0.482 29.784 30.300 -0.056 0.000 0.869 60 R HN 0.346 nan 8.270 nan 0.000 0.459 61 K N 0.625 121.002 120.400 -0.038 0.000 2.288 61 K HA 0.041 4.361 4.320 -0.001 0.000 0.201 61 K C 1.524 178.110 176.600 -0.024 0.000 1.048 61 K CA 1.071 57.340 56.287 -0.030 0.000 0.956 61 K CB 0.198 32.684 32.500 -0.022 0.000 0.746 61 K HN 0.297 nan 8.250 nan 0.000 0.461 62 A N 0.611 123.417 122.820 -0.023 0.000 2.423 62 A HA 0.318 4.638 4.320 -0.001 0.000 0.246 62 A C 1.104 178.676 177.584 -0.019 0.000 1.278 62 A CA 0.373 52.397 52.037 -0.022 0.000 0.903 62 A CB -0.160 18.826 19.000 -0.023 0.000 0.997 62 A HN 0.329 nan 8.150 nan 0.000 0.510 63 G N -0.940 107.847 108.800 -0.020 0.000 2.179 63 G HA2 -0.203 3.756 3.960 -0.001 0.000 0.257 63 G HA3 -0.203 3.756 3.960 -0.001 0.000 0.257 63 G C 0.334 175.223 174.900 -0.018 0.000 1.010 63 G CA 0.912 46.000 45.100 -0.019 0.000 0.736 63 G HN 1.069 nan 8.290 nan 0.000 0.513 64 T N -1.582 112.962 114.554 -0.017 0.000 2.804 64 T HA 0.728 5.078 4.350 -0.001 0.000 0.290 64 T C -1.007 173.683 174.700 -0.017 0.000 1.099 64 T CA -0.271 61.820 62.100 -0.016 0.000 1.011 64 T CB 1.894 70.756 68.868 -0.009 0.000 1.291 64 T HN 0.241 nan 8.240 nan 0.000 0.523 65 Q N 0.337 120.122 119.800 -0.024 0.000 2.648 65 Q HA 0.549 4.889 4.340 -0.001 0.000 0.300 65 Q C -1.081 174.883 176.000 -0.059 0.000 0.954 65 Q CA -0.666 55.120 55.803 -0.029 0.000 0.757 65 Q CB 2.096 30.817 28.738 -0.028 0.000 1.482 65 Q HN 0.867 nan 8.270 nan 0.000 0.437 66 I N -3.272 117.249 120.570 -0.083 0.000 2.740 66 I HA 0.544 4.713 4.170 -0.001 0.000 0.303 66 I C 0.631 176.685 176.117 -0.105 0.000 1.044 66 I CA -0.667 60.539 61.300 -0.157 0.000 1.064 66 I CB 2.611 40.408 38.000 -0.339 0.000 1.249 66 I HN 0.695 nan 8.210 nan 0.000 0.433 67 E N 3.094 123.230 120.200 -0.107 0.000 2.182 67 E HA 0.201 4.550 4.350 -0.001 0.000 0.195 67 E C -0.054 176.507 176.600 -0.066 0.000 0.933 67 E CA -0.086 56.274 56.400 -0.067 0.000 0.940 67 E CB 0.523 30.190 29.700 -0.055 0.000 0.945 67 E HN 0.809 nan 8.360 nan 0.000 0.477 68 N N 1.388 120.039 118.700 -0.082 0.000 2.469 68 N HA 0.216 4.956 4.740 -0.001 0.000 0.253 68 N C 0.369 175.824 175.510 -0.092 0.000 0.970 68 N CA -0.165 52.847 53.050 -0.064 0.000 0.940 68 N CB 1.826 40.285 38.487 -0.048 0.000 1.128 68 N HN 0.114 nan 8.380 nan 0.000 0.503 69 I N 1.968 122.504 120.570 -0.055 0.000 2.423 69 I HA -0.243 3.926 4.170 -0.001 0.000 0.254 69 I C 2.035 178.173 176.117 0.035 0.000 1.151 69 I CA 1.300 62.582 61.300 -0.030 0.000 1.421 69 I CB 0.194 38.272 38.000 0.130 0.000 1.079 69 I HN 0.634 nan 8.210 nan 0.000 0.431 70 E N 0.518 120.735 120.200 0.028 0.000 2.494 70 E HA -0.124 4.225 4.350 -0.001 0.000 0.193 70 E C 0.865 177.481 176.600 0.027 0.000 1.074 70 E CA 0.580 57.008 56.400 0.047 0.000 0.867 70 E CB 0.089 29.805 29.700 0.026 0.000 0.924 70 E HN 0.641 nan 8.360 nan 0.000 0.502 71 E N 0.285 120.479 120.200 -0.011 0.000 2.713 71 E HA 0.020 4.369 4.350 -0.001 0.000 0.201 71 E C 0.732 177.308 176.600 -0.041 0.000 0.935 71 E CA 0.028 56.417 56.400 -0.019 0.000 1.273 71 E CB 0.127 29.806 29.700 -0.036 0.000 1.221 71 E HN 0.081 nan 8.360 nan 0.000 0.547 72 D N 0.366 120.682 120.400 -0.139 0.000 2.392 72 D HA -0.071 4.568 4.640 -0.001 0.000 0.228 72 D C 0.544 176.703 176.300 -0.236 0.000 1.003 72 D CA 0.823 54.684 54.000 -0.233 0.000 0.917 72 D CB 0.063 40.643 40.800 -0.366 0.000 0.890 72 D HN 0.103 nan 8.370 nan 0.000 0.532 73 F N -0.373 119.599 119.950 0.037 0.000 2.746 73 F HA 0.263 4.790 4.527 -0.001 0.000 0.320 73 F C 1.931 177.752 175.800 0.035 0.000 1.097 73 F CA -0.696 57.328 58.000 0.041 0.000 1.195 73 F CB 0.117 39.153 39.000 0.060 0.000 1.056 73 F HN -0.213 nan 8.300 nan 0.000 0.562 74 R N 0.952 121.561 120.500 0.182 0.000 2.105 74 R HA -0.184 4.155 4.340 -0.001 0.000 0.239 74 R C 1.548 177.904 176.300 0.093 0.000 1.135 74 R CA 1.826 57.995 56.100 0.115 0.000 0.967 74 R CB -0.343 29.996 30.300 0.066 0.000 0.861 74 R HN 0.326 nan 8.270 nan 0.000 0.442 75 N N -0.847 117.905 118.700 0.088 0.000 2.398 75 N HA 0.032 4.771 4.740 -0.001 0.000 0.188 75 N C 1.022 176.580 175.510 0.080 0.000 1.122 75 N CA 0.857 53.947 53.050 0.066 0.000 0.866 75 N CB 0.472 38.983 38.487 0.040 0.000 0.970 75 N HN 0.236 nan 8.380 nan 0.000 0.462 76 G N 0.403 109.273 108.800 0.117 0.000 2.228 76 G HA2 -0.365 3.594 3.960 -0.001 0.000 0.270 76 G HA3 -0.365 3.594 3.960 -0.001 0.000 0.270 76 G C 0.820 175.769 174.900 0.082 0.000 0.976 76 G CA 0.858 46.016 45.100 0.097 0.000 0.636 76 G HN 0.384 nan 8.290 nan 0.000 0.542 77 L N -0.308 120.967 121.223 0.087 0.000 1.976 77 L HA -0.049 4.290 4.340 -0.001 0.000 0.209 77 L C 2.917 179.835 176.870 0.080 0.000 1.071 77 L CA 2.252 57.127 54.840 0.058 0.000 0.746 77 L CB -0.525 41.559 42.059 0.041 0.000 0.890 77 L HN 0.239 nan 8.230 nan 0.000 0.432 78 K N -0.342 120.156 120.400 0.164 0.000 2.365 78 K HA -0.141 4.179 4.320 -0.001 0.000 0.199 78 K C 1.892 178.656 176.600 0.273 0.000 1.045 78 K CA 0.624 57.048 56.287 0.228 0.000 0.962 78 K CB -0.070 32.586 32.500 0.260 0.000 0.759 78 K HN 0.102 nan 8.250 nan 0.000 0.469 79 L N 0.964 122.289 121.223 0.170 0.000 2.072 79 L HA -0.068 4.272 4.340 -0.001 0.000 0.205 79 L C 1.972 178.756 176.870 -0.143 0.000 1.079 79 L CA 1.605 56.324 54.840 -0.203 0.000 0.752 79 L CB -0.228 41.685 42.059 -0.244 0.000 0.906 79 L HN 0.125 nan 8.230 nan 0.000 0.436 80 M N -1.568 117.984 119.600 -0.079 0.000 2.132 80 M HA -0.183 4.297 4.480 -0.001 0.000 0.263 80 M C 2.179 178.391 176.300 -0.146 0.000 1.065 80 M CA 1.453 56.678 55.300 -0.125 0.000 1.122 80 M CB -0.529 32.017 32.600 -0.089 0.000 1.365 80 M HN 0.299 nan 8.290 nan 0.000 0.411 81 L N 0.746 121.923 121.223 -0.076 0.000 2.042 81 L HA -0.181 4.159 4.340 -0.001 0.000 0.210 81 L C 2.276 179.089 176.870 -0.095 0.000 1.076 81 L CA 1.516 56.313 54.840 -0.070 0.000 0.749 81 L CB -0.746 41.306 42.059 -0.013 0.000 0.893 81 L HN 0.226 nan 8.230 nan 0.000 0.432 82 L N -1.083 120.095 121.223 -0.074 0.000 2.046 82 L HA -0.199 4.140 4.340 -0.001 0.000 0.208 82 L C 2.265 179.004 176.870 -0.218 0.000 1.077 82 L CA 1.806 56.583 54.840 -0.105 0.000 0.747 82 L CB -0.621 41.404 42.059 -0.057 0.000 0.896 82 L HN 0.256 nan 8.230 nan 0.000 0.432 83 L N -0.709 120.353 121.223 -0.269 0.000 2.093 83 L HA -0.187 4.153 4.340 -0.001 0.000 0.208 83 L C 2.523 179.148 176.870 -0.408 0.000 1.085 83 L CA 1.430 56.032 54.840 -0.396 0.000 0.755 83 L CB -0.525 41.307 42.059 -0.378 0.000 0.904 83 L HN 0.358 nan 8.230 nan 0.000 0.435 84 E N -0.628 119.365 120.200 -0.344 0.000 2.106 84 E HA -0.169 4.181 4.350 -0.001 0.000 0.192 84 E C 2.296 178.787 176.600 -0.181 0.000 0.984 84 E CA 1.044 57.277 56.400 -0.279 0.000 0.806 84 E CB -0.050 29.516 29.700 -0.224 0.000 0.750 84 E HN 0.239 nan 8.360 nan 0.000 0.458 85 V N 2.336 122.150 119.914 -0.168 0.000 2.255 85 V HA -0.265 3.855 4.120 -0.001 0.000 0.247 85 V C 2.447 178.455 176.094 -0.142 0.000 1.051 85 V CA 2.114 64.339 62.300 -0.125 0.000 1.018 85 V CB -0.540 31.220 31.823 -0.104 0.000 0.641 85 V HN 0.378 nan 8.190 nan 0.000 0.445 86 I N -0.414 120.009 120.570 -0.246 0.000 2.761 86 I HA -0.060 4.110 4.170 -0.001 0.000 0.261 86 I C 2.254 178.321 176.117 -0.082 0.000 1.198 86 I CA 1.701 62.849 61.300 -0.253 0.000 1.482 86 I CB -0.471 37.291 38.000 -0.397 0.000 1.100 86 I HN 0.383 nan 8.210 nan 0.000 0.445 87 S N 0.547 116.195 115.700 -0.086 0.000 2.483 87 S HA 0.334 4.804 4.470 -0.001 0.000 0.221 87 S C 1.826 176.478 174.600 0.088 0.000 1.030 87 S CA 0.420 58.688 58.200 0.113 0.000 0.925 87 S CB 0.084 63.432 63.200 0.246 0.000 0.795 87 S HN 0.764 nan 8.310 nan 0.000 0.511 88 G N 0.919 109.723 108.800 0.008 0.000 2.148 88 G HA2 -0.231 3.728 3.960 -0.001 0.000 0.254 88 G HA3 -0.231 3.728 3.960 -0.001 0.000 0.254 88 G C -0.202 174.707 174.900 0.015 0.000 0.981 88 G CA 0.457 45.563 45.100 0.009 0.000 0.670 88 G HN 0.631 nan 8.290 nan 0.000 0.528 89 E N -0.565 119.643 120.200 0.012 0.000 2.259 89 E HA 0.684 5.033 4.350 -0.001 0.000 0.257 89 E C -0.026 176.517 176.600 -0.096 0.000 0.998 89 E CA -1.177 55.232 56.400 0.016 0.000 0.866 89 E CB 0.843 30.638 29.700 0.158 0.000 1.220 89 E HN 0.052 nan 8.360 nan 0.000 0.415 90 R N 1.240 121.695 120.500 -0.076 0.000 2.338 90 R HA 0.395 4.735 4.340 -0.001 0.000 0.317 90 R C -0.625 175.574 176.300 -0.169 0.000 0.968 90 R CA -0.833 55.196 56.100 -0.118 0.000 0.849 90 R CB 0.167 30.433 30.300 -0.057 0.000 1.128 90 R HN 0.303 nan 8.270 nan 0.000 0.448 91 L N 3.876 124.941 121.223 -0.263 0.000 2.454 91 L HA 0.475 4.815 4.340 -0.001 0.000 0.256 91 L C -1.732 175.071 176.870 -0.112 0.000 1.136 91 L CA -1.785 52.895 54.840 -0.265 0.000 0.804 91 L CB 0.007 41.840 42.059 -0.377 0.000 1.181 91 L HN 0.424 nan 8.230 nan 0.000 0.469 92 P HA 0.105 nan 4.420 nan 0.000 0.269 92 P C -0.955 176.326 177.300 -0.032 0.000 1.217 92 P CA -0.387 62.700 63.100 -0.022 0.000 0.783 92 P CB 0.337 32.041 31.700 0.007 0.000 0.898 93 R N 1.713 122.203 120.500 -0.017 0.000 2.594 93 R HA 0.297 4.637 4.340 -0.001 0.000 0.272 93 R C -2.121 174.174 176.300 -0.008 0.000 1.074 93 R CA -2.269 53.821 56.100 -0.018 0.000 1.105 93 R CB -1.583 28.710 30.300 -0.011 0.000 1.008 93 R HN 0.380 nan 8.270 nan 0.000 0.472 94 P HA 0.080 nan 4.420 nan 0.000 0.272 94 P C -0.739 176.567 177.300 0.010 0.000 1.223 94 P CA -0.179 62.921 63.100 0.000 0.000 0.784 94 P CB 0.493 32.188 31.700 -0.009 0.000 0.923 95 D N 0.563 120.982 120.400 0.032 0.000 2.256 95 D HA 0.163 4.803 4.640 -0.001 0.000 0.250 95 D C 0.152 176.436 176.300 -0.026 0.000 1.093 95 D CA -0.063 53.965 54.000 0.047 0.000 0.882 95 D CB 0.496 41.383 40.800 0.145 0.000 1.185 95 D HN 0.140 nan 8.370 nan 0.000 0.437 96 K N 1.476 121.832 120.400 -0.073 0.000 2.249 96 K HA 0.576 4.895 4.320 -0.001 0.000 0.280 96 K C -0.096 176.256 176.600 -0.413 0.000 1.033 96 K CA -0.274 55.921 56.287 -0.154 0.000 0.946 96 K CB 0.573 33.015 32.500 -0.096 0.000 1.005 96 K HN 0.608 nan 8.250 nan 0.000 0.469 97 G N 2.377 110.907 108.800 -0.451 0.000 2.317 97 G HA2 -0.057 3.902 3.960 -0.001 0.000 0.445 97 G HA3 -0.057 3.902 3.960 -0.001 0.000 0.445 97 G C -0.617 174.062 174.900 -0.368 0.000 1.486 97 G CA -0.444 44.208 45.100 -0.746 0.000 0.991 97 G HN 0.650 nan 8.290 nan 0.000 0.660 98 K N -0.133 120.183 120.400 -0.140 0.000 2.402 98 K HA 0.370 4.689 4.320 -0.001 0.000 0.204 98 K C 0.905 177.486 176.600 -0.032 0.000 1.056 98 K CA -0.519 55.740 56.287 -0.046 0.000 1.069 98 K CB 0.355 32.827 32.500 -0.047 0.000 0.888 98 K HN 0.390 nan 8.250 nan 0.000 0.546 99 M N 1.652 121.266 119.600 0.023 0.000 2.207 99 M HA 0.132 4.611 4.480 -0.001 0.000 0.311 99 M C 1.565 177.561 176.300 -0.507 0.000 1.127 99 M CA 0.322 55.368 55.300 -0.423 0.000 1.181 99 M CB 0.505 32.375 32.600 -1.218 0.000 1.409 99 M HN 0.144 nan 8.290 nan 0.000 0.461 100 R N 1.314 121.518 120.500 -0.493 0.000 2.096 100 R HA -0.196 4.143 4.340 -0.001 0.000 0.240 100 R C 1.966 178.138 176.300 -0.213 0.000 1.139 100 R CA 2.432 58.385 56.100 -0.246 0.000 0.952 100 R CB -0.404 29.831 30.300 -0.108 0.000 0.854 100 R HN 0.665 nan 8.270 nan 0.000 0.436 101 F N -1.269 118.624 119.950 -0.096 0.000 2.269 101 F HA -0.117 4.410 4.527 -0.001 0.000 0.301 101 F C 1.968 177.699 175.800 -0.115 0.000 1.082 101 F CA 0.932 58.855 58.000 -0.130 0.000 1.360 101 F CB -0.908 37.978 39.000 -0.191 0.000 1.041 101 F HN 0.052 nan 8.300 nan 0.000 0.512 102 H N 1.412 120.455 119.070 -0.045 0.000 2.389 102 H HA -0.009 4.546 4.556 -0.001 0.000 0.299 102 H C 1.911 177.246 175.328 0.011 0.000 1.081 102 H CA 1.534 57.599 56.048 0.029 0.000 1.345 102 H CB -0.271 29.453 29.762 -0.063 0.000 1.393 102 H HN 0.394 nan 8.280 nan 0.000 0.520 103 K N 0.395 120.843 120.400 0.080 0.000 2.057 103 K HA -0.047 4.273 4.320 -0.001 0.000 0.206 103 K C 2.351 178.990 176.600 0.066 0.000 1.050 103 K CA 0.899 57.222 56.287 0.060 0.000 0.935 103 K CB 0.020 32.535 32.500 0.026 0.000 0.715 103 K HN 0.147 nan 8.250 nan 0.000 0.439 104 I N 1.244 121.854 120.570 0.065 0.000 2.208 104 I HA -0.303 3.866 4.170 -0.001 0.000 0.245 104 I C 2.546 178.709 176.117 0.076 0.000 1.097 104 I CA 1.188 62.530 61.300 0.070 0.000 1.363 104 I CB -0.414 37.633 38.000 0.078 0.000 1.051 104 I HN 0.167 nan 8.210 nan 0.000 0.413 105 A N 0.895 123.773 122.820 0.096 0.000 1.902 105 A HA -0.196 4.123 4.320 -0.001 0.000 0.217 105 A C 2.088 179.719 177.584 0.078 0.000 1.181 105 A CA 1.829 53.922 52.037 0.094 0.000 0.623 105 A CB -0.592 18.484 19.000 0.126 0.000 0.818 105 A HN 0.405 nan 8.150 nan 0.000 0.443 106 N N 0.051 118.799 118.700 0.080 0.000 2.171 106 N HA -0.090 4.649 4.740 -0.001 0.000 0.184 106 N C 1.688 177.225 175.510 0.046 0.000 1.021 106 N CA 1.468 54.552 53.050 0.057 0.000 0.854 106 N CB -0.506 38.013 38.487 0.054 0.000 0.994 106 N HN 0.226 nan 8.380 nan 0.000 0.426 107 V N 1.767 121.712 119.914 0.052 0.000 2.490 107 V HA -0.179 3.941 4.120 -0.001 0.000 0.250 107 V C 1.752 177.872 176.094 0.044 0.000 1.061 107 V CA 1.345 63.672 62.300 0.044 0.000 1.064 107 V CB -0.625 31.230 31.823 0.052 0.000 0.670 107 V HN 0.376 nan 8.190 nan 0.000 0.461 108 N N -0.548 118.182 118.700 0.051 0.000 2.331 108 N HA -0.126 4.614 4.740 -0.001 0.000 0.180 108 N C 1.812 177.357 175.510 0.058 0.000 1.019 108 N CA 0.675 53.757 53.050 0.052 0.000 0.881 108 N CB -0.006 38.513 38.487 0.052 0.000 0.972 108 N HN 0.508 nan 8.380 nan 0.000 0.435 109 K N 0.789 121.221 120.400 0.054 0.000 2.057 109 K HA -0.040 4.280 4.320 -0.001 0.000 0.206 109 K C 2.108 178.755 176.600 0.078 0.000 1.050 109 K CA 1.144 57.465 56.287 0.057 0.000 0.935 109 K CB -0.043 32.475 32.500 0.030 0.000 0.715 109 K HN 0.112 nan 8.250 nan 0.000 0.439 110 A N 1.654 124.505 122.820 0.051 0.000 1.855 110 A HA -0.120 4.199 4.320 -0.001 0.000 0.215 110 A C 2.170 179.825 177.584 0.117 0.000 1.191 110 A CA 1.194 53.268 52.037 0.062 0.000 0.613 110 A CB -0.794 18.202 19.000 -0.007 0.000 0.829 110 A HN 0.139 nan 8.150 nan 0.000 0.442 111 L N -0.357 120.911 121.223 0.074 0.000 2.043 111 L HA -0.250 4.090 4.340 -0.001 0.000 0.212 111 L C 2.164 179.081 176.870 0.078 0.000 1.075 111 L CA 1.702 56.583 54.840 0.067 0.000 0.752 111 L CB -0.816 41.272 42.059 0.048 0.000 0.891 111 L HN 0.351 nan 8.230 nan 0.000 0.432 112 D N -0.413 120.041 120.400 0.089 0.000 2.117 112 D HA -0.200 4.439 4.640 -0.001 0.000 0.198 112 D C 1.895 178.259 176.300 0.106 0.000 0.982 112 D CA 1.056 55.105 54.000 0.081 0.000 0.828 112 D CB -0.259 40.588 40.800 0.079 0.000 0.967 112 D HN 0.190 nan 8.370 nan 0.000 0.464 113 F N 1.526 121.489 119.950 0.022 0.000 2.095 113 F HA -0.179 4.347 4.527 -0.000 0.000 0.298 113 F C 2.136 177.987 175.800 0.084 0.000 1.104 113 F CA 1.201 59.225 58.000 0.039 0.000 1.232 113 F CB -0.335 38.675 39.000 0.017 0.000 0.987 113 F HN -0.118 nan 8.300 nan 0.000 0.475 114 I N 0.159 120.777 120.570 0.080 0.000 2.179 114 I HA -0.312 3.858 4.170 -0.001 0.000 0.242 114 I C 2.713 178.786 176.117 -0.074 0.000 1.088 114 I CA 1.295 62.621 61.300 0.044 0.000 1.357 114 I CB -1.025 37.047 38.000 0.120 0.000 1.051 114 I HN 0.225 nan 8.210 nan 0.000 0.409 115 A N 0.715 123.510 122.820 -0.041 0.000 1.940 115 A HA -0.243 4.077 4.320 -0.001 0.000 0.219 115 A C 2.440 179.965 177.584 -0.098 0.000 1.176 115 A CA 2.208 54.211 52.037 -0.057 0.000 0.631 115 A CB -0.881 18.106 19.000 -0.022 0.000 0.814 115 A HN 0.552 nan 8.150 nan 0.000 0.446 116 S N -1.026 114.598 115.700 -0.126 0.000 2.507 116 S HA -0.029 4.440 4.470 -0.001 0.000 0.235 116 S C 1.182 175.659 174.600 -0.206 0.000 0.988 116 S CA 0.980 59.093 58.200 -0.146 0.000 0.944 116 S CB -0.101 63.016 63.200 -0.137 0.000 0.762 116 S HN 0.345 nan 8.310 nan 0.000 0.526 117 K N 1.247 121.487 120.400 -0.268 0.000 2.520 117 K HA 0.298 4.617 4.320 -0.001 0.000 0.205 117 K C 1.115 177.566 176.600 -0.247 0.000 1.035 117 K CA 0.357 56.462 56.287 -0.303 0.000 1.188 117 K CB -0.411 31.830 32.500 -0.432 0.000 0.894 117 K HN 0.566 nan 8.250 nan 0.000 0.497 118 G N 0.645 109.339 108.800 -0.176 0.000 2.147 118 G HA2 -0.234 3.726 3.960 -0.001 0.000 0.244 118 G HA3 -0.234 3.726 3.960 -0.001 0.000 0.244 118 G C 0.045 174.861 174.900 -0.140 0.000 1.005 118 G CA 0.188 45.202 45.100 -0.143 0.000 0.713 118 G HN 0.149 nan 8.290 nan 0.000 0.515 119 V N 0.935 120.766 119.914 -0.139 0.000 2.472 119 V HA 0.539 4.659 4.120 -0.001 0.000 0.290 119 V C 0.093 176.143 176.094 -0.073 0.000 1.037 119 V CA -0.886 61.344 62.300 -0.117 0.000 0.908 119 V CB 1.847 33.599 31.823 -0.118 0.000 0.985 119 V HN 0.200 nan 8.190 nan 0.000 0.454 120 K N 5.238 125.603 120.400 -0.058 0.000 2.296 120 K HA 0.377 4.696 4.320 -0.001 0.000 0.257 120 K C -0.799 175.791 176.600 -0.017 0.000 1.088 120 K CA -0.685 55.582 56.287 -0.033 0.000 0.980 120 K CB 0.884 33.367 32.500 -0.028 0.000 1.430 120 K HN 0.374 nan 8.250 nan 0.000 0.441 121 L N 3.380 124.599 121.223 -0.008 0.000 2.678 121 L HA 0.030 4.370 4.340 -0.001 0.000 0.276 121 L C 0.330 177.210 176.870 0.017 0.000 1.142 121 L CA 0.166 55.011 54.840 0.009 0.000 0.961 121 L CB -0.745 41.323 42.059 0.016 0.000 1.291 121 L HN 0.146 nan 8.230 nan 0.000 0.476 122 V N 3.957 123.885 119.914 0.024 0.000 2.415 122 V HA 0.044 4.163 4.120 -0.001 0.000 0.267 122 V C 1.316 177.432 176.094 0.036 0.000 1.042 122 V CA 0.039 62.355 62.300 0.027 0.000 1.000 122 V CB 0.636 32.477 31.823 0.032 0.000 1.015 122 V HN 1.027 nan 8.190 nan 0.000 0.478 123 S N 3.345 119.064 115.700 0.031 0.000 3.402 123 S HA -0.209 4.261 4.470 -0.001 0.000 0.329 123 S C 0.266 174.892 174.600 0.043 0.000 1.194 123 S CA 0.734 58.955 58.200 0.035 0.000 0.951 123 S CB -1.155 62.067 63.200 0.037 0.000 0.975 123 S HN 0.653 nan 8.310 nan 0.000 0.574 124 I N 1.913 122.510 120.570 0.044 0.000 2.307 124 I HA 0.461 4.631 4.170 -0.001 0.000 0.287 124 I C 0.927 177.071 176.117 0.044 0.000 1.054 124 I CA -0.193 61.137 61.300 0.051 0.000 1.218 124 I CB 1.001 39.034 38.000 0.055 0.000 1.398 124 I HN 0.256 nan 8.210 nan 0.000 0.475 125 G N 3.291 112.118 108.800 0.046 0.000 2.454 125 G HA2 0.520 4.480 3.960 -0.001 0.000 0.329 125 G HA3 0.520 4.480 3.960 -0.001 0.000 0.329 125 G C 0.737 175.665 174.900 0.047 0.000 1.177 125 G CA -0.267 44.859 45.100 0.042 0.000 0.951 125 G HN 0.670 nan 8.290 nan 0.000 0.485 126 A N 0.221 123.069 122.820 0.046 0.000 1.978 126 A HA -0.090 4.230 4.320 -0.001 0.000 0.220 126 A C 1.969 179.584 177.584 0.051 0.000 1.170 126 A CA 2.179 54.245 52.037 0.050 0.000 0.636 126 A CB -0.520 18.510 19.000 0.050 0.000 0.810 126 A HN 0.821 nan 8.150 nan 0.000 0.448 127 E N -0.031 120.197 120.200 0.048 0.000 2.049 127 E HA -0.289 4.060 4.350 -0.001 0.000 0.198 127 E C 1.789 178.418 176.600 0.048 0.000 1.007 127 E CA 1.804 58.232 56.400 0.046 0.000 0.809 127 E CB -0.192 29.533 29.700 0.042 0.000 0.749 127 E HN 0.651 nan 8.360 nan 0.000 0.450 128 E N 0.282 120.513 120.200 0.051 0.000 2.118 128 E HA -0.180 4.170 4.350 -0.001 0.000 0.195 128 E C 2.010 178.650 176.600 0.066 0.000 0.992 128 E CA 1.284 57.718 56.400 0.057 0.000 0.804 128 E CB -0.063 29.673 29.700 0.061 0.000 0.741 128 E HN 0.392 nan 8.360 nan 0.000 0.458 129 I N 0.142 120.754 120.570 0.070 0.000 2.252 129 I HA -0.176 3.993 4.170 -0.001 0.000 0.245 129 I C 2.179 178.346 176.117 0.084 0.000 1.102 129 I CA 0.907 62.258 61.300 0.085 0.000 1.385 129 I CB -1.053 36.995 38.000 0.079 0.000 1.064 129 I HN 0.023 nan 8.210 nan 0.000 0.414 130 V N 1.177 121.131 119.914 0.067 0.000 2.407 130 V HA -0.232 3.887 4.120 -0.001 0.000 0.248 130 V C 1.860 177.983 176.094 0.048 0.000 1.055 130 V CA 1.716 64.050 62.300 0.056 0.000 1.049 130 V CB -0.666 31.184 31.823 0.044 0.000 0.662 130 V HN 0.342 nan 8.190 nan 0.000 0.455 131 D N 0.112 120.540 120.400 0.047 0.000 2.363 131 D HA 0.084 4.724 4.640 -0.001 0.000 0.220 131 D C 1.790 178.116 176.300 0.044 0.000 0.994 131 D CA 1.093 55.117 54.000 0.040 0.000 0.890 131 D CB 0.061 40.884 40.800 0.038 0.000 0.906 131 D HN 0.543 nan 8.370 nan 0.000 0.530 132 G N 1.845 110.680 108.800 0.058 0.000 2.160 132 G HA2 -0.310 3.650 3.960 -0.001 0.000 0.251 132 G HA3 -0.310 3.650 3.960 -0.001 0.000 0.251 132 G C 0.250 175.187 174.900 0.061 0.000 1.008 132 G CA 0.054 45.192 45.100 0.063 0.000 0.724 132 G HN 0.392 nan 8.290 nan 0.000 0.514 133 N N 0.170 118.909 118.700 0.065 0.000 2.440 133 N HA 0.160 4.899 4.740 -0.001 0.000 0.265 133 N C 1.551 177.106 175.510 0.076 0.000 1.239 133 N CA 0.140 53.228 53.050 0.062 0.000 0.909 133 N CB 0.711 39.237 38.487 0.065 0.000 1.066 133 N HN 0.220 nan 8.380 nan 0.000 0.474 134 L N 6.123 127.381 121.223 0.057 0.000 2.005 134 L HA -0.091 4.248 4.340 -0.001 0.000 0.207 134 L C 2.179 179.101 176.870 0.087 0.000 1.072 134 L CA 1.799 56.673 54.840 0.056 0.000 0.744 134 L CB -0.432 41.626 42.059 -0.003 0.000 0.895 134 L HN 0.605 nan 8.230 nan 0.000 0.433 135 K N -1.257 119.197 120.400 0.091 0.000 2.044 135 K HA -0.246 4.073 4.320 -0.001 0.000 0.210 135 K C 2.134 178.839 176.600 0.175 0.000 1.049 135 K CA 2.169 58.551 56.287 0.159 0.000 0.927 135 K CB -0.309 32.292 32.500 0.170 0.000 0.713 135 K HN 0.261 nan 8.250 nan 0.000 0.443 136 M N 0.280 119.963 119.600 0.137 0.000 2.175 136 M HA -0.143 4.336 4.480 -0.001 0.000 0.264 136 M C 1.977 178.367 176.300 0.149 0.000 1.063 136 M CA 1.575 56.954 55.300 0.132 0.000 1.119 136 M CB 0.028 32.689 32.600 0.101 0.000 1.377 136 M HN 0.081 nan 8.290 nan 0.000 0.415 137 T N 0.533 115.181 114.554 0.157 0.000 2.737 137 T HA -0.098 4.251 4.350 -0.001 0.000 0.265 137 T C 1.699 176.547 174.700 0.246 0.000 1.038 137 T CA 1.292 63.504 62.100 0.187 0.000 1.144 137 T CB -0.366 68.625 68.868 0.205 0.000 0.866 137 T HN 0.328 nan 8.240 nan 0.000 0.434 138 L N 0.651 122.044 121.223 0.282 0.000 2.131 138 L HA -0.002 4.337 4.340 -0.001 0.000 0.210 138 L C 2.967 180.117 176.870 0.465 0.000 1.092 138 L CA 1.205 56.305 54.840 0.433 0.000 0.759 138 L CB -0.905 41.356 42.059 0.337 0.000 0.903 138 L HN 0.365 nan 8.230 nan 0.000 0.435 139 G N -0.347 108.653 108.800 0.333 0.000 2.418 139 G HA2 -0.307 3.652 3.960 -0.001 0.000 0.217 139 G HA3 -0.307 3.652 3.960 -0.001 0.000 0.217 139 G C 1.635 176.677 174.900 0.236 0.000 1.158 139 G CA 0.763 46.046 45.100 0.306 0.000 0.771 139 G HN 0.252 nan 8.290 nan 0.000 0.545 140 M N 0.183 119.882 119.600 0.165 0.000 2.086 140 M HA -0.028 4.451 4.480 -0.001 0.000 0.261 140 M C 2.312 178.626 176.300 0.023 0.000 1.067 140 M CA 1.442 56.789 55.300 0.079 0.000 1.116 140 M CB -0.171 32.462 32.600 0.055 0.000 1.348 140 M HN 0.096 nan 8.290 nan 0.000 0.407 141 I N -0.184 120.412 120.570 0.044 0.000 2.286 141 I HA -0.323 3.846 4.170 -0.001 0.000 0.248 141 I C 2.352 178.286 176.117 -0.304 0.000 1.115 141 I CA 1.442 62.687 61.300 -0.091 0.000 1.392 141 I CB -1.664 36.350 38.000 0.022 0.000 1.065 141 I HN 0.713 nan 8.210 nan 0.000 0.418 142 W N 2.230 123.281 121.300 -0.416 0.000 2.355 142 W HA -0.243 4.416 4.660 -0.002 0.000 0.309 142 W C 2.227 178.583 176.519 -0.271 0.000 1.206 142 W CA 1.767 58.824 57.345 -0.480 0.000 1.284 142 W CB -0.316 29.092 29.460 -0.086 0.000 1.145 142 W HN 0.080 nan 8.180 nan 0.000 0.502 143 T N 2.057 116.438 114.554 -0.287 0.000 2.699 143 T HA -0.251 4.099 4.350 -0.001 0.000 0.268 143 T C 1.777 176.275 174.700 -0.337 0.000 1.036 143 T CA 2.165 64.058 62.100 -0.344 0.000 1.147 143 T CB -0.442 68.361 68.868 -0.108 0.000 0.862 143 T HN 0.201 nan 8.240 nan 0.000 0.446 144 I N 0.120 120.558 120.570 -0.221 0.000 2.286 144 I HA -0.067 4.103 4.170 -0.001 0.000 0.245 144 I C 2.220 178.229 176.117 -0.180 0.000 1.104 144 I CA 1.069 62.345 61.300 -0.039 0.000 1.397 144 I CB -0.290 37.702 38.000 -0.014 0.000 1.072 144 I HN 0.222 nan 8.210 nan 0.000 0.417 145 I N 0.195 120.411 120.570 -0.590 0.000 2.179 145 I HA -0.301 3.868 4.170 -0.001 0.000 0.242 145 I C 2.505 178.217 176.117 -0.674 0.000 1.088 145 I CA 1.183 61.958 61.300 -0.875 0.000 1.357 145 I CB -0.234 37.086 38.000 -1.134 0.000 1.051 145 I HN 0.237 nan 8.210 nan 0.000 0.409 146 L N 1.052 121.695 121.223 -0.966 0.000 2.027 146 L HA -0.191 4.149 4.340 -0.001 0.000 0.206 146 L C 2.583 179.165 176.870 -0.480 0.000 1.074 146 L CA 1.845 56.162 54.840 -0.871 0.000 0.745 146 L CB -0.701 40.640 42.059 -1.197 0.000 0.898 146 L HN 0.073 nan 8.230 nan 0.000 0.433 147 R N -0.754 119.489 120.500 -0.428 0.000 2.075 147 R HA -0.106 4.234 4.340 -0.001 0.000 0.232 147 R C 1.807 177.808 176.300 -0.497 0.000 1.126 147 R CA 1.915 57.747 56.100 -0.446 0.000 0.963 147 R CB -0.799 29.196 30.300 -0.508 0.000 0.858 147 R HN 0.412 nan 8.270 nan 0.000 0.435 148 F N -1.270 118.594 119.950 -0.144 0.000 2.727 148 F HA 0.395 4.921 4.527 -0.001 0.000 0.302 148 F C 1.530 177.330 175.800 0.000 0.000 1.097 148 F CA 0.465 58.436 58.000 -0.049 0.000 1.330 148 F CB 0.630 39.635 39.000 0.007 0.000 1.084 148 F HN 0.189 nan 8.300 nan 0.000 0.578 149 A N -0.918 121.956 122.820 0.091 0.000 2.474 149 A HA 0.462 4.781 4.320 -0.001 0.000 0.221 149 A C 0.497 178.101 177.584 0.034 0.000 1.298 149 A CA 0.069 52.184 52.037 0.131 0.000 1.008 149 A CB 0.342 19.503 19.000 0.269 0.000 1.217 149 A HN 0.142 nan 8.150 nan 0.000 0.553 150 I N 0.000 120.529 120.570 -0.069 0.000 2.984 150 I HA 0.000 4.169 4.170 -0.001 0.000 0.288 150 I CA 0.000 61.259 61.300 -0.069 0.000 1.566 150 I CB 0.000 37.936 38.000 -0.106 0.000 1.214 150 I HN 0.000 nan 8.210 nan 0.000 0.494