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 1yab_1_A DATA FIRST_RESID 68 DATA SEQUENCE SDKLELLLDI PLKVTVELGR TRMTLKRVLE MIHGSIIELD KLTGEPVDIL DATA SEQUENCE VNGKLIARGE VVVIDENFGV RITEIVSPKE RLELL 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 68 S HA 0.000 nan 4.470 nan 0.000 0.327 68 S C 0.000 174.600 174.600 0.001 0.000 1.055 68 S CA 0.000 58.200 58.200 0.001 0.000 1.107 68 S CB 0.000 63.200 63.200 0.001 0.000 0.593 69 D N 1.226 121.626 120.400 0.001 0.000 2.346 69 D HA 0.172 4.812 4.640 -0.000 0.000 0.206 69 D C 1.099 177.399 176.300 0.001 0.000 1.001 69 D CA 0.529 54.529 54.000 0.001 0.000 0.871 69 D CB 0.311 41.112 40.800 0.001 0.000 0.943 69 D HN 0.368 nan 8.370 nan 0.000 0.518 70 K N -0.005 120.395 120.400 0.001 0.000 2.313 70 K HA 0.084 4.403 4.320 -0.000 0.000 0.197 70 K C 1.782 178.382 176.600 0.001 0.000 1.061 70 K CA -0.143 56.145 56.287 0.001 0.000 0.980 70 K CB 0.396 32.896 32.500 0.001 0.000 0.888 70 K HN -0.097 nan 8.250 nan 0.000 0.502 71 L N 1.913 123.137 121.223 0.001 0.000 2.201 71 L HA -0.117 4.223 4.340 -0.000 0.000 0.212 71 L C 1.900 178.770 176.870 0.001 0.000 1.105 71 L CA 1.744 56.585 54.840 0.001 0.000 0.775 71 L CB -0.281 41.779 42.059 0.001 0.000 0.913 71 L HN 0.065 nan 8.230 nan 0.000 0.440 72 E N -0.040 120.160 120.200 0.001 0.000 2.019 72 E HA -0.259 4.091 4.350 -0.000 0.000 0.208 72 E C 2.113 178.713 176.600 0.001 0.000 1.030 72 E CA 2.002 58.403 56.400 0.001 0.000 0.856 72 E CB -0.677 29.024 29.700 0.001 0.000 0.781 72 E HN 0.318 nan 8.360 nan 0.000 0.471 73 L N -0.193 121.031 121.223 0.001 0.000 2.186 73 L HA -0.264 4.076 4.340 -0.000 0.000 0.221 73 L C 2.436 179.307 176.870 0.001 0.000 1.087 73 L CA 1.853 56.693 54.840 0.001 0.000 0.794 73 L CB -1.220 40.840 42.059 0.001 0.000 0.893 73 L HN 0.360 nan 8.230 nan 0.000 0.442 74 L N -0.144 121.080 121.223 0.001 0.000 2.185 74 L HA 0.020 4.360 4.340 -0.000 0.000 0.198 74 L C 1.847 178.718 176.870 0.002 0.000 1.079 74 L CA 0.969 55.809 54.840 0.001 0.000 0.780 74 L CB -0.596 41.464 42.059 0.001 0.000 0.955 74 L HN 0.261 nan 8.230 nan 0.000 0.462 75 L N -1.181 120.043 121.223 0.001 0.000 3.499 75 L HA 0.161 4.501 4.340 -0.000 0.000 0.265 75 L C 0.202 177.073 176.870 0.002 0.000 1.324 75 L CA 1.066 55.907 54.840 0.002 0.000 1.067 75 L CB -0.839 41.221 42.059 0.001 0.000 1.487 75 L HN 0.340 nan 8.230 nan 0.000 0.415 76 D N -0.435 119.966 120.400 0.002 0.000 2.599 76 D HA 0.082 4.722 4.640 -0.000 0.000 0.472 76 D C 0.042 176.343 176.300 0.002 0.000 1.161 76 D CA 0.009 54.010 54.000 0.002 0.000 1.048 76 D CB 0.176 40.977 40.800 0.002 0.000 1.602 76 D HN 0.419 nan 8.370 nan 0.000 0.380 77 I N 0.065 120.636 120.570 0.002 0.000 2.428 77 I HA 0.597 4.767 4.170 -0.000 0.000 0.296 77 I C -2.232 173.887 176.117 0.003 0.000 0.985 77 I CA -2.092 59.209 61.300 0.002 0.000 1.260 77 I CB -0.020 37.981 38.000 0.002 0.000 1.389 77 I HN -0.283 nan 8.210 nan 0.000 0.484 78 P HA 0.172 nan 4.420 nan 0.000 0.257 78 P C -0.522 176.781 177.300 0.004 0.000 1.189 78 P CA 0.222 63.325 63.100 0.004 0.000 0.780 78 P CB 0.187 31.889 31.700 0.004 0.000 0.772 79 L N 2.863 124.088 121.223 0.004 0.000 2.454 79 L HA 0.320 4.660 4.340 -0.000 0.000 0.256 79 L C 1.083 177.957 176.870 0.005 0.000 1.136 79 L CA -0.525 54.318 54.840 0.004 0.000 0.804 79 L CB 0.758 42.819 42.059 0.004 0.000 1.181 79 L HN 0.254 nan 8.230 nan 0.000 0.469 80 K N 1.614 122.017 120.400 0.005 0.000 2.404 80 K HA 0.354 4.673 4.320 -0.000 0.000 0.257 80 K C -1.444 175.160 176.600 0.007 0.000 1.026 80 K CA -0.491 55.800 56.287 0.006 0.000 0.951 80 K CB 0.966 33.470 32.500 0.006 0.000 1.203 80 K HN 0.307 nan 8.250 nan 0.000 0.446 81 V N 3.283 123.202 119.914 0.009 0.000 2.432 81 V HA 0.273 4.393 4.120 -0.000 0.000 0.275 81 V C 0.071 176.172 176.094 0.011 0.000 1.043 81 V CA -0.491 61.814 62.300 0.009 0.000 0.925 81 V CB 1.244 33.073 31.823 0.010 0.000 0.985 81 V HN 0.666 nan 8.190 nan 0.000 0.466 82 T N 4.180 118.739 114.554 0.009 0.000 2.824 82 T HA 0.575 4.925 4.350 -0.000 0.000 0.282 82 T C -0.438 174.265 174.700 0.006 0.000 0.993 82 T CA -0.452 61.654 62.100 0.010 0.000 0.967 82 T CB 1.864 70.736 68.868 0.007 0.000 0.960 82 T HN 0.357 nan 8.240 nan 0.000 0.441 83 V N 4.067 123.985 119.914 0.007 0.000 2.417 83 V HA 0.496 4.616 4.120 -0.000 0.000 0.291 83 V C -0.207 175.881 176.094 -0.010 0.000 1.024 83 V CA -0.745 61.553 62.300 -0.003 0.000 0.861 83 V CB 1.387 33.208 31.823 -0.003 0.000 0.985 83 V HN 0.991 nan 8.190 nan 0.000 0.436 84 E N 5.027 125.216 120.200 -0.018 0.000 2.266 84 E HA 0.501 4.851 4.350 -0.000 0.000 0.268 84 E C 0.079 176.659 176.600 -0.033 0.000 0.879 84 E CA -0.892 55.496 56.400 -0.021 0.000 0.762 84 E CB 2.071 31.764 29.700 -0.013 0.000 1.199 84 E HN 0.228 nan 8.360 nan 0.000 0.422 85 L N 0.964 122.164 121.223 -0.038 0.000 1.961 85 L HA 0.135 4.475 4.340 -0.000 0.000 0.209 85 L C 1.036 177.886 176.870 -0.032 0.000 1.075 85 L CA 2.397 57.210 54.840 -0.045 0.000 0.749 85 L CB -0.903 41.129 42.059 -0.046 0.000 0.890 85 L HN 0.873 nan 8.230 nan 0.000 0.433 86 G N -1.888 106.898 108.800 -0.024 0.000 2.788 86 G HA2 0.558 4.518 3.960 -0.000 0.000 0.293 86 G HA3 0.558 4.518 3.960 -0.000 0.000 0.293 86 G C -0.780 174.112 174.900 -0.014 0.000 1.392 86 G CA -0.576 44.513 45.100 -0.018 0.000 0.810 86 G HN -0.080 nan 8.290 nan 0.000 0.508 87 R N -1.481 119.012 120.500 -0.012 0.000 3.212 87 R HA 0.906 5.246 4.340 -0.000 0.000 0.240 87 R C -0.814 175.481 176.300 -0.009 0.000 1.470 87 R CA -0.466 55.628 56.100 -0.009 0.000 1.041 87 R CB 1.169 31.464 30.300 -0.008 0.000 1.494 87 R HN 0.909 nan 8.270 nan 0.000 0.502 88 T N -0.137 114.413 114.554 -0.007 0.000 2.995 88 T HA 0.193 4.542 4.350 -0.000 0.000 0.336 88 T C -1.714 172.982 174.700 -0.006 0.000 1.833 88 T CA -0.766 61.330 62.100 -0.007 0.000 1.033 88 T CB 0.531 69.394 68.868 -0.007 0.000 1.898 88 T HN 0.423 nan 8.240 nan 0.000 0.531 89 R N 2.053 122.549 120.500 -0.006 0.000 2.700 89 R HA 0.881 5.220 4.340 -0.000 0.000 0.253 89 R C -0.232 176.065 176.300 -0.006 0.000 1.091 89 R CA -1.131 54.966 56.100 -0.005 0.000 1.104 89 R CB 0.460 30.757 30.300 -0.005 0.000 1.202 89 R HN 0.827 nan 8.270 nan 0.000 0.532 90 M N 0.415 120.012 119.600 -0.006 0.000 2.479 90 M HA 0.009 4.489 4.480 -0.000 0.000 0.192 90 M C -0.880 175.417 176.300 -0.006 0.000 0.939 90 M CA -0.101 55.195 55.300 -0.006 0.000 0.822 90 M CB 1.510 34.106 32.600 -0.007 0.000 2.615 90 M HN 0.768 nan 8.290 nan 0.000 0.412 91 T N 2.640 117.191 114.554 -0.005 0.000 2.718 91 T HA -0.034 4.316 4.350 -0.000 0.000 0.265 91 T C 1.117 175.814 174.700 -0.005 0.000 1.014 91 T CA 0.714 62.811 62.100 -0.005 0.000 1.172 91 T CB 0.297 69.163 68.868 -0.004 0.000 1.007 91 T HN 0.719 nan 8.240 nan 0.000 0.500 92 L N 4.652 125.872 121.223 -0.005 0.000 2.137 92 L HA -0.095 4.245 4.340 -0.000 0.000 0.213 92 L C 2.518 179.384 176.870 -0.006 0.000 1.085 92 L CA 2.374 57.210 54.840 -0.006 0.000 0.760 92 L CB -0.728 41.328 42.059 -0.005 0.000 0.893 92 L HN 0.846 nan 8.230 nan 0.000 0.434 93 K N -0.423 119.974 120.400 -0.005 0.000 2.001 93 K HA -0.240 4.079 4.320 -0.000 0.000 0.214 93 K C 2.354 178.950 176.600 -0.006 0.000 1.050 93 K CA 1.741 58.025 56.287 -0.005 0.000 0.934 93 K CB -0.245 32.252 32.500 -0.004 0.000 0.718 93 K HN 0.334 nan 8.250 nan 0.000 0.443 94 R N 0.509 121.006 120.500 -0.006 0.000 2.117 94 R HA -0.132 4.207 4.340 -0.000 0.000 0.243 94 R C 2.228 178.522 176.300 -0.010 0.000 1.143 94 R CA 1.462 57.558 56.100 -0.007 0.000 0.968 94 R CB -0.656 29.640 30.300 -0.006 0.000 0.863 94 R HN 0.190 nan 8.270 nan 0.000 0.444 95 V N 0.973 120.880 119.914 -0.011 0.000 2.626 95 V HA -0.186 3.934 4.120 -0.000 0.000 0.252 95 V C 2.305 178.389 176.094 -0.017 0.000 1.067 95 V CA 1.311 63.603 62.300 -0.014 0.000 1.081 95 V CB -0.412 31.403 31.823 -0.013 0.000 0.686 95 V HN 0.242 nan 8.190 nan 0.000 0.468 96 L N -0.711 120.504 121.223 -0.014 0.000 2.307 96 L HA 0.013 4.353 4.340 -0.000 0.000 0.211 96 L C 2.450 179.312 176.870 -0.014 0.000 1.099 96 L CA 0.913 55.745 54.840 -0.014 0.000 0.816 96 L CB -0.244 41.809 42.059 -0.009 0.000 0.952 96 L HN 0.293 nan 8.230 nan 0.000 0.455 97 E N -0.180 120.013 120.200 -0.012 0.000 2.152 97 E HA -0.042 4.308 4.350 -0.000 0.000 0.192 97 E C 0.733 177.325 176.600 -0.013 0.000 0.983 97 E CA 0.110 56.505 56.400 -0.009 0.000 0.818 97 E CB 0.118 29.815 29.700 -0.005 0.000 0.758 97 E HN 0.319 nan 8.360 nan 0.000 0.467 98 M N 1.768 121.355 119.600 -0.021 0.000 2.226 98 M HA -0.049 4.431 4.480 -0.000 0.000 0.352 98 M C 0.235 176.507 176.300 -0.046 0.000 1.226 98 M CA 0.734 56.016 55.300 -0.030 0.000 0.943 98 M CB -0.024 32.553 32.600 -0.038 0.000 1.805 98 M HN 0.073 nan 8.290 nan 0.000 0.465 99 I N -0.999 119.549 120.570 -0.037 0.000 3.170 99 I HA 0.450 4.620 4.170 -0.000 0.000 0.312 99 I C 0.011 176.089 176.117 -0.065 0.000 1.085 99 I CA -1.249 60.028 61.300 -0.037 0.000 0.999 99 I CB 1.065 39.085 38.000 0.033 0.000 1.233 99 I HN 0.425 nan 8.210 nan 0.000 0.467 100 H N 1.844 120.916 119.070 0.004 0.000 3.157 100 H HA 0.120 4.675 4.556 -0.000 0.000 0.299 100 H C 1.089 176.420 175.328 0.004 0.000 0.961 100 H CA 1.648 57.698 56.048 0.004 0.000 1.428 100 H CB 0.421 30.185 29.762 0.004 0.000 1.459 100 H HN 1.047 nan 8.280 nan 0.000 0.566 101 G N 3.120 111.975 108.800 0.093 0.000 2.195 101 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.224 101 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.224 101 G C 0.330 175.249 174.900 0.032 0.000 0.990 101 G CA 0.069 45.206 45.100 0.061 0.000 0.639 101 G HN 0.592 nan 8.290 nan 0.000 0.514 102 S N 0.169 115.881 115.700 0.019 0.000 2.568 102 S HA 0.486 4.956 4.470 -0.000 0.000 0.282 102 S C 0.241 174.845 174.600 0.007 0.000 1.338 102 S CA 0.324 58.529 58.200 0.008 0.000 1.045 102 S CB 1.217 64.415 63.200 -0.004 0.000 0.873 102 S HN 0.427 nan 8.310 nan 0.000 0.516 103 I N 3.249 123.822 120.570 0.005 0.000 2.330 103 I HA 0.274 4.444 4.170 -0.000 0.000 0.286 103 I C -0.457 175.660 176.117 0.000 0.000 1.025 103 I CA -0.227 61.076 61.300 0.004 0.000 1.197 103 I CB 0.686 38.690 38.000 0.006 0.000 1.358 103 I HN 0.410 nan 8.210 nan 0.000 0.467 104 I N 5.635 126.204 120.570 -0.002 0.000 2.440 104 I HA 0.255 4.425 4.170 -0.000 0.000 0.294 104 I C 0.451 176.566 176.117 -0.004 0.000 0.995 104 I CA -0.458 60.839 61.300 -0.004 0.000 1.306 104 I CB 1.222 39.218 38.000 -0.007 0.000 1.407 104 I HN 0.616 nan 8.210 nan 0.000 0.501 105 E N 6.453 126.650 120.200 -0.005 0.000 2.129 105 E HA 0.431 4.781 4.350 -0.000 0.000 0.268 105 E C -0.908 175.688 176.600 -0.007 0.000 0.900 105 E CA -0.556 55.841 56.400 -0.005 0.000 0.755 105 E CB 1.083 30.780 29.700 -0.005 0.000 1.117 105 E HN 0.447 nan 8.360 nan 0.000 0.410 106 L N 2.777 123.995 121.223 -0.009 0.000 2.482 106 L HA 0.187 4.527 4.340 -0.000 0.000 0.242 106 L C 0.880 177.744 176.870 -0.010 0.000 1.210 106 L CA -0.134 54.700 54.840 -0.010 0.000 0.819 106 L CB 0.353 42.405 42.059 -0.013 0.000 1.203 106 L HN 0.680 nan 8.230 nan 0.000 0.495 107 D N -1.813 118.580 120.400 -0.011 0.000 2.513 107 D HA 0.073 4.713 4.640 -0.000 0.000 0.222 107 D C 0.068 176.361 176.300 -0.012 0.000 1.210 107 D CA -0.399 53.595 54.000 -0.010 0.000 0.825 107 D CB 0.125 40.920 40.800 -0.009 0.000 1.037 107 D HN 0.256 nan 8.370 nan 0.000 0.506 108 K N 1.031 121.422 120.400 -0.014 0.000 2.143 108 K HA 0.405 4.725 4.320 -0.000 0.000 0.272 108 K C -0.382 176.208 176.600 -0.017 0.000 1.001 108 K CA -0.691 55.586 56.287 -0.017 0.000 0.915 108 K CB 0.906 33.394 32.500 -0.021 0.000 1.047 108 K HN -0.002 nan 8.250 nan 0.000 0.458 109 L N 3.347 124.560 121.223 -0.016 0.000 2.418 109 L HA 0.162 4.502 4.340 -0.000 0.000 0.265 109 L C 1.546 178.406 176.870 -0.018 0.000 1.143 109 L CA -0.533 54.298 54.840 -0.015 0.000 0.809 109 L CB 1.112 43.164 42.059 -0.012 0.000 1.124 109 L HN 0.867 nan 8.230 nan 0.000 0.456 110 T N 0.944 115.488 114.554 -0.017 0.000 2.699 110 T HA -0.188 4.162 4.350 -0.000 0.000 0.268 110 T C 1.750 176.437 174.700 -0.021 0.000 1.036 110 T CA 1.737 63.825 62.100 -0.019 0.000 1.147 110 T CB -0.386 68.473 68.868 -0.015 0.000 0.862 110 T HN 0.948 nan 8.240 nan 0.000 0.446 111 G N 2.102 110.892 108.800 -0.017 0.000 2.402 111 G HA2 -0.103 3.857 3.960 -0.000 0.000 0.216 111 G HA3 -0.103 3.857 3.960 -0.000 0.000 0.216 111 G C 0.562 175.452 174.900 -0.018 0.000 1.162 111 G CA 0.383 45.474 45.100 -0.015 0.000 0.777 111 G HN 0.712 nan 8.290 nan 0.000 0.539 112 E N 1.224 121.414 120.200 -0.018 0.000 2.349 112 E HA 0.430 4.780 4.350 -0.000 0.000 0.265 112 E C -2.690 173.896 176.600 -0.023 0.000 1.064 112 E CA -2.115 54.275 56.400 -0.018 0.000 0.886 112 E CB 0.662 30.352 29.700 -0.016 0.000 1.036 112 E HN 0.037 nan 8.360 nan 0.000 0.413 113 P HA 0.022 nan 4.420 nan 0.000 0.274 113 P C -0.577 176.706 177.300 -0.028 0.000 1.231 113 P CA -0.567 62.518 63.100 -0.025 0.000 0.790 113 P CB 0.657 32.346 31.700 -0.019 0.000 0.951 114 V N -1.392 118.501 119.914 -0.035 0.000 2.785 114 V HA 0.393 4.513 4.120 -0.000 0.000 0.300 114 V C 0.027 176.104 176.094 -0.028 0.000 1.062 114 V CA -0.684 61.594 62.300 -0.037 0.000 1.029 114 V CB 0.615 32.405 31.823 -0.055 0.000 1.024 114 V HN 0.300 nan 8.190 nan 0.000 0.477 115 D N 2.724 123.110 120.400 -0.024 0.000 2.304 115 D HA 0.464 5.104 4.640 -0.000 0.000 0.250 115 D C -0.242 176.050 176.300 -0.014 0.000 1.107 115 D CA 0.321 54.312 54.000 -0.016 0.000 0.885 115 D CB 1.607 42.398 40.800 -0.014 0.000 1.192 115 D HN 0.572 nan 8.370 nan 0.000 0.436 116 I N 3.281 123.846 120.570 -0.009 0.000 2.464 116 I HA 0.142 4.312 4.170 -0.000 0.000 0.277 116 I C -0.786 175.330 176.117 -0.003 0.000 1.040 116 I CA -0.863 60.434 61.300 -0.005 0.000 1.153 116 I CB 0.545 38.543 38.000 -0.004 0.000 1.274 116 I HN 0.001 nan 8.210 nan 0.000 0.469 117 L N 6.607 127.829 121.223 -0.002 0.000 2.309 117 L HA 0.720 5.060 4.340 -0.000 0.000 0.282 117 L C 0.114 176.985 176.870 0.001 0.000 1.036 117 L CA -0.937 53.902 54.840 -0.001 0.000 0.806 117 L CB 0.998 43.056 42.059 -0.002 0.000 1.220 117 L HN 0.265 nan 8.230 nan 0.000 0.429 118 V N -0.098 119.816 119.914 0.001 0.000 2.472 118 V HA 0.537 4.656 4.120 -0.000 0.000 0.290 118 V C 0.235 176.330 176.094 0.002 0.000 1.037 118 V CA -0.827 61.474 62.300 0.002 0.000 0.908 118 V CB 1.190 33.015 31.823 0.003 0.000 0.985 118 V HN 0.816 nan 8.190 nan 0.000 0.454 119 N N 3.180 121.881 118.700 0.002 0.000 2.678 119 N HA -0.207 4.533 4.740 -0.000 0.000 0.268 119 N C 1.407 176.917 175.510 0.001 0.000 1.010 119 N CA 1.630 54.681 53.050 0.002 0.000 0.784 119 N CB -1.101 37.387 38.487 0.002 0.000 0.905 119 N HN 1.882 nan 8.380 nan 0.000 0.552 120 G N -0.854 107.947 108.800 0.001 0.000 2.284 120 G HA2 -0.397 3.563 3.960 -0.000 0.000 0.268 120 G HA3 -0.397 3.563 3.960 -0.000 0.000 0.268 120 G C 0.136 175.035 174.900 -0.001 0.000 0.980 120 G CA 1.313 46.413 45.100 0.000 0.000 0.631 120 G HN 0.583 nan 8.290 nan 0.000 0.548 121 K N 0.311 120.711 120.400 -0.001 0.000 2.265 121 K HA 0.577 4.897 4.320 -0.000 0.000 0.267 121 K C -0.039 176.560 176.600 -0.001 0.000 0.994 121 K CA -1.087 55.199 56.287 -0.001 0.000 0.860 121 K CB 2.075 34.575 32.500 -0.001 0.000 1.099 121 K HN 0.179 nan 8.250 nan 0.000 0.448 122 L N 5.698 126.920 121.223 -0.002 0.000 2.477 122 L HA 0.166 4.506 4.340 -0.000 0.000 0.272 122 L C 0.161 177.029 176.870 -0.003 0.000 1.157 122 L CA 0.407 55.245 54.840 -0.003 0.000 0.889 122 L CB -0.113 41.944 42.059 -0.004 0.000 1.158 122 L HN 0.832 nan 8.230 nan 0.000 0.473 123 I N 2.584 123.152 120.570 -0.002 0.000 4.338 123 I HA 0.838 5.008 4.170 -0.000 0.000 0.329 123 I C 0.261 176.377 176.117 -0.002 0.000 1.378 123 I CA 0.329 61.628 61.300 -0.002 0.000 1.170 123 I CB 0.300 38.300 38.000 -0.001 0.000 1.206 123 I HN 0.713 nan 8.210 nan 0.000 0.432 124 A N 0.659 123.477 122.820 -0.003 0.000 2.540 124 A HA 0.840 5.160 4.320 -0.000 0.000 0.291 124 A C -1.328 176.253 177.584 -0.006 0.000 1.083 124 A CA -0.784 51.250 52.037 -0.004 0.000 0.650 124 A CB 1.333 20.331 19.000 -0.003 0.000 1.292 124 A HN 0.204 nan 8.150 nan 0.000 0.435 125 R N -0.859 119.637 120.500 -0.007 0.000 2.668 125 R HA 0.632 4.972 4.340 -0.000 0.000 0.272 125 R C -0.489 175.804 176.300 -0.011 0.000 1.019 125 R CA 0.085 56.179 56.100 -0.010 0.000 0.894 125 R CB 2.420 32.714 30.300 -0.011 0.000 1.228 125 R HN 1.734 nan 8.270 nan 0.000 0.460 126 G N 1.287 110.078 108.800 -0.015 0.000 2.608 126 G HA2 0.320 4.279 3.960 -0.000 0.000 0.291 126 G HA3 0.320 4.279 3.960 -0.000 0.000 0.291 126 G C -1.809 173.078 174.900 -0.022 0.000 1.425 126 G CA -0.433 44.659 45.100 -0.015 0.000 0.787 126 G HN 0.379 nan 8.290 nan 0.000 0.484 127 E N -0.210 119.978 120.200 -0.020 0.000 2.204 127 E HA 0.541 4.891 4.350 -0.000 0.000 0.276 127 E C 0.275 176.856 176.600 -0.031 0.000 0.974 127 E CA -0.478 55.905 56.400 -0.028 0.000 0.815 127 E CB 1.679 31.366 29.700 -0.021 0.000 1.119 127 E HN 0.365 nan 8.360 nan 0.000 0.393 128 V N 4.514 124.394 119.914 -0.056 0.000 2.599 128 V HA 0.195 4.315 4.120 -0.000 0.000 0.300 128 V C 0.755 176.835 176.094 -0.023 0.000 1.034 128 V CA 0.058 62.315 62.300 -0.072 0.000 1.115 128 V CB 0.162 31.882 31.823 -0.172 0.000 0.934 128 V HN 0.539 nan 8.190 nan 0.000 0.485 129 V N 3.382 123.310 119.914 0.023 0.000 3.182 129 V HA 0.838 4.958 4.120 -0.000 0.000 0.311 129 V C -0.524 175.648 176.094 0.129 0.000 1.221 129 V CA -0.767 61.567 62.300 0.056 0.000 1.060 129 V CB 2.431 34.281 31.823 0.045 0.000 1.164 129 V HN 0.462 nan 8.190 nan 0.000 0.466 130 V N 1.656 121.640 119.914 0.117 0.000 2.447 130 V HA 0.457 4.577 4.120 -0.000 0.000 0.292 130 V C -0.499 175.636 176.094 0.068 0.000 1.021 130 V CA -0.139 62.240 62.300 0.132 0.000 0.850 130 V CB 1.147 33.046 31.823 0.127 0.000 1.005 130 V HN 0.735 nan 8.190 nan 0.000 0.426 131 I N 6.040 126.645 120.570 0.058 0.000 2.293 131 I HA 0.170 4.340 4.170 -0.000 0.000 0.299 131 I C 1.207 177.330 176.117 0.011 0.000 1.153 131 I CA 0.254 61.572 61.300 0.030 0.000 1.302 131 I CB -0.201 37.816 38.000 0.027 0.000 1.460 131 I HN 0.910 nan 8.210 nan 0.000 0.552 132 D N 3.459 123.864 120.400 0.007 0.000 4.318 132 D HA -0.416 4.224 4.640 -0.000 0.000 0.353 132 D C 1.300 177.582 176.300 -0.030 0.000 0.570 132 D CA 2.100 56.095 54.000 -0.007 0.000 1.451 132 D CB -0.433 40.363 40.800 -0.007 0.000 0.777 132 D HN 0.435 nan 8.370 nan 0.000 0.370 133 E N 0.765 120.940 120.200 -0.041 0.000 2.170 133 E HA 0.134 4.484 4.350 -0.000 0.000 0.191 133 E C 0.247 176.770 176.600 -0.128 0.000 0.981 133 E CA 0.497 56.853 56.400 -0.072 0.000 0.830 133 E CB -0.114 29.552 29.700 -0.057 0.000 0.775 133 E HN 0.546 nan 8.360 nan 0.000 0.470 134 N N -0.283 118.357 118.700 -0.101 0.000 2.328 134 N HA 0.241 4.981 4.740 -0.000 0.000 0.299 134 N C -0.384 175.089 175.510 -0.061 0.000 1.179 134 N CA -0.518 52.453 53.050 -0.132 0.000 0.793 134 N CB 1.152 39.610 38.487 -0.048 0.000 1.366 134 N HN -0.121 nan 8.380 nan 0.000 0.493 135 F N 0.206 120.157 119.950 0.001 0.000 2.506 135 F HA 0.346 4.873 4.527 -0.000 0.000 0.351 135 F C 1.603 177.403 175.800 0.001 0.000 1.136 135 F CA -0.090 57.911 58.000 0.001 0.000 1.298 135 F CB 0.839 39.840 39.000 0.001 0.000 1.145 135 F HN 0.430 nan 8.300 nan 0.000 0.593 136 G N 0.895 109.831 108.800 0.227 0.000 3.086 136 G HA2 0.618 4.578 3.960 -0.000 0.000 0.282 136 G HA3 0.618 4.578 3.960 -0.000 0.000 0.282 136 G C -1.918 173.022 174.900 0.067 0.000 1.343 136 G CA -0.736 44.432 45.100 0.112 0.000 0.895 136 G HN 0.596 nan 8.290 nan 0.000 0.557 137 V N -0.295 119.643 119.914 0.039 0.000 2.852 137 V HA 0.636 4.756 4.120 -0.000 0.000 0.300 137 V C -1.172 174.929 176.094 0.012 0.000 1.205 137 V CA -0.867 61.442 62.300 0.015 0.000 0.940 137 V CB 1.992 33.818 31.823 0.005 0.000 1.047 137 V HN 0.789 nan 8.190 nan 0.000 0.429 138 R N 6.572 127.075 120.500 0.005 0.000 2.295 138 R HA 0.543 4.883 4.340 -0.000 0.000 0.324 138 R C -0.541 175.759 176.300 0.000 0.000 0.968 138 R CA -0.746 55.356 56.100 0.005 0.000 0.837 138 R CB 1.048 31.351 30.300 0.005 0.000 1.133 138 R HN 0.688 nan 8.270 nan 0.000 0.450 139 I N 4.840 125.411 120.570 0.001 0.000 2.533 139 I HA -0.018 4.152 4.170 -0.000 0.000 0.284 139 I C 1.609 177.725 176.117 -0.002 0.000 1.109 139 I CA 0.454 61.753 61.300 -0.001 0.000 1.412 139 I CB 0.909 38.910 38.000 0.000 0.000 1.396 139 I HN 0.761 nan 8.210 nan 0.000 0.543 140 T N 1.917 116.468 114.554 -0.004 0.000 2.969 140 T HA 0.261 4.611 4.350 -0.000 0.000 0.250 140 T C 0.432 175.130 174.700 -0.004 0.000 1.021 140 T CA -0.105 61.992 62.100 -0.004 0.000 1.003 140 T CB 0.352 69.217 68.868 -0.006 0.000 1.040 140 T HN 0.599 nan 8.240 nan 0.000 0.492 141 E N 0.327 120.525 120.200 -0.004 0.000 2.290 141 E HA 0.698 5.048 4.350 -0.000 0.000 0.274 141 E C -1.689 174.909 176.600 -0.003 0.000 0.889 141 E CA -0.539 55.858 56.400 -0.004 0.000 0.760 141 E CB 2.878 32.575 29.700 -0.005 0.000 1.206 141 E HN 0.313 nan 8.360 nan 0.000 0.419 142 I N 2.212 122.781 120.570 -0.002 0.000 2.785 142 I HA 0.450 4.620 4.170 -0.000 0.000 0.302 142 I C -0.712 175.404 176.117 -0.002 0.000 1.069 142 I CA -1.324 59.975 61.300 -0.002 0.000 1.045 142 I CB 1.615 39.615 38.000 -0.001 0.000 1.236 142 I HN 0.463 nan 8.210 nan 0.000 0.429 143 V N 3.161 123.075 119.914 -0.002 0.000 2.732 143 V HA 0.509 4.629 4.120 -0.000 0.000 0.297 143 V C 0.351 176.445 176.094 -0.001 0.000 1.060 143 V CA -0.244 62.055 62.300 -0.001 0.000 1.038 143 V CB 1.242 33.064 31.823 -0.001 0.000 1.003 143 V HN 0.842 nan 8.190 nan 0.000 0.481 144 S N 4.154 119.854 115.700 -0.001 0.000 2.584 144 S HA 0.296 4.766 4.470 -0.000 0.000 0.270 144 S C -1.299 173.301 174.600 -0.000 0.000 1.346 144 S CA -0.441 57.759 58.200 -0.000 0.000 1.018 144 S CB 0.570 63.770 63.200 -0.000 0.000 0.899 144 S HN 0.871 nan 8.310 nan 0.000 0.542 145 P HA -0.015 nan 4.420 nan 0.000 0.261 145 P C 0.316 177.616 177.300 0.000 0.000 1.297 145 P CA 0.501 63.601 63.100 0.000 0.000 0.757 145 P CB -0.112 31.589 31.700 0.001 0.000 1.149 146 K N 0.581 120.981 120.400 0.000 0.000 2.159 146 K HA 0.044 4.364 4.320 -0.000 0.000 0.210 146 K C 1.685 178.285 176.600 -0.000 0.000 1.026 146 K CA 0.996 57.283 56.287 -0.000 0.000 0.959 146 K CB -0.746 31.753 32.500 -0.000 0.000 0.890 146 K HN 0.095 nan 8.250 nan 0.000 0.459 147 E N 1.592 121.792 120.200 -0.000 0.000 2.409 147 E HA -0.024 4.325 4.350 -0.000 0.000 0.198 147 E C 1.925 178.525 176.600 -0.000 0.000 1.024 147 E CA 0.561 56.961 56.400 -0.000 0.000 0.861 147 E CB -0.233 29.467 29.700 -0.001 0.000 0.788 147 E HN 0.186 nan 8.360 nan 0.000 0.521 148 R N 0.394 120.894 120.500 -0.000 0.000 2.088 148 R HA -0.107 4.233 4.340 -0.000 0.000 0.232 148 R C 2.278 178.578 176.300 0.000 0.000 1.136 148 R CA 1.479 57.580 56.100 0.000 0.000 0.926 148 R CB -0.708 29.593 30.300 0.000 0.000 0.837 148 R HN 0.232 nan 8.270 nan 0.000 0.429 149 L N 0.786 122.009 121.223 0.000 0.000 1.989 149 L HA -0.196 4.144 4.340 -0.000 0.000 0.211 149 L C 2.300 179.170 176.870 0.000 0.000 1.071 149 L CA 1.476 56.317 54.840 0.000 0.000 0.749 149 L CB -0.438 41.621 42.059 0.000 0.000 0.890 149 L HN 0.266 nan 8.230 nan 0.000 0.431 150 E N -0.291 119.909 120.200 0.000 0.000 2.331 150 E HA -0.206 4.144 4.350 -0.000 0.000 0.199 150 E C 1.164 177.764 176.600 -0.000 0.000 1.008 150 E CA 0.663 57.063 56.400 -0.000 0.000 0.843 150 E CB 0.035 29.735 29.700 -0.000 0.000 0.761 150 E HN 0.260 nan 8.360 nan 0.000 0.507 151 L N 0.371 121.594 121.223 -0.000 0.000 2.728 151 L HA 0.198 4.538 4.340 -0.000 0.000 0.235 151 L C -0.144 176.726 176.870 0.000 0.000 1.197 151 L CA 0.451 55.291 54.840 -0.000 0.000 0.992 151 L CB -0.325 41.734 42.059 -0.000 0.000 1.263 151 L HN 0.016 nan 8.230 nan 0.000 0.484 152 L N 0.000 121.223 121.223 0.000 0.000 2.949 152 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 152 L CA 0.000 54.840 54.840 0.000 0.000 0.813 152 L CB 0.000 42.059 42.059 0.001 0.000 0.961 152 L HN 0.000 nan 8.230 nan 0.000 0.502