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 2aob_1_B DATA FIRST_RESID 59 DATA SEQUENCE PWFFGKIPRA KAEEMLSKQR HDGAFLIRES ESAPGDFSLS VKFGNDVQHF DATA SEQUENCE KVLRDGAGKY FLWVVKFNSL NELVDYHRST SVSRNQQIFL RDI 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 59 P HA 0.000 nan 4.420 nan 0.000 0.216 59 P C 0.000 177.114 177.300 -0.310 0.000 1.155 59 P CA 0.000 62.848 63.100 -0.419 0.000 0.800 59 P CB 0.000 31.555 31.700 -0.243 0.000 0.726 60 W N -0.106 121.155 121.300 -0.066 0.000 3.177 60 W HA 0.457 5.132 4.660 0.024 0.000 0.309 60 W C -0.216 176.357 176.519 0.090 0.000 1.224 60 W CA -0.408 56.883 57.345 -0.090 0.000 1.718 60 W CB -0.504 28.770 29.460 -0.310 0.000 1.078 60 W HN -0.158 nan 8.180 nan 0.000 0.618 61 F N 1.777 121.616 119.950 -0.185 0.000 2.424 61 F HA 0.318 4.863 4.527 0.031 0.000 0.356 61 F C -0.262 175.422 175.800 -0.194 0.000 1.110 61 F CA -0.684 57.282 58.000 -0.056 0.000 1.161 61 F CB 0.468 39.313 39.000 -0.259 0.000 1.115 61 F HN -0.257 nan 8.300 nan 0.000 0.507 62 F N 4.470 124.023 119.950 -0.661 0.000 2.735 62 F HA 0.350 4.880 4.527 0.004 0.000 0.304 62 F C 1.194 176.681 175.800 -0.521 0.000 1.119 62 F CA 0.280 58.024 58.000 -0.428 0.000 1.280 62 F CB 0.054 38.924 39.000 -0.216 0.000 0.994 62 F HN 0.823 nan 8.300 nan 0.000 0.520 63 G N 0.919 109.141 108.800 -0.964 0.000 2.582 63 G HA2 -0.236 3.740 3.960 0.026 0.000 0.288 63 G HA3 -0.236 3.740 3.960 0.026 0.000 0.288 63 G C 0.415 175.245 174.900 -0.116 0.000 1.247 63 G CA 0.069 44.974 45.100 -0.326 0.000 0.972 63 G HN 0.534 nan 8.290 nan 0.000 0.557 64 K N -0.180 120.229 120.400 0.016 0.000 2.265 64 K HA 0.687 5.022 4.320 0.026 0.000 0.242 64 K C 0.209 176.821 176.600 0.020 0.000 1.137 64 K CA 0.410 56.717 56.287 0.033 0.000 1.082 64 K CB -0.332 32.199 32.500 0.052 0.000 1.731 64 K HN 0.817 nan 8.250 nan 0.000 0.392 65 I N 1.007 121.584 120.570 0.012 0.000 2.607 65 I HA 0.628 4.813 4.170 0.026 0.000 0.305 65 I C -1.443 174.676 176.117 0.004 0.000 0.995 65 I CA -1.967 59.338 61.300 0.009 0.000 1.148 65 I CB 2.279 40.280 38.000 0.002 0.000 1.323 65 I HN 0.319 nan 8.210 nan 0.000 0.461 66 P HA 0.161 nan 4.420 nan 0.000 0.279 66 P C 0.590 177.871 177.300 -0.031 0.000 1.252 66 P CA -0.533 62.554 63.100 -0.022 0.000 0.811 66 P CB 0.693 32.376 31.700 -0.028 0.000 1.035 67 R N 1.449 121.897 120.500 -0.086 0.000 2.139 67 R HA -0.091 4.264 4.340 0.026 0.000 0.243 67 R C 2.039 178.310 176.300 -0.047 0.000 1.145 67 R CA 2.421 58.428 56.100 -0.155 0.000 0.976 67 R CB -1.191 28.777 30.300 -0.554 0.000 0.866 67 R HN 0.348 nan 8.270 nan 0.000 0.449 68 A N 0.864 123.657 122.820 -0.046 0.000 2.019 68 A HA -0.090 4.246 4.320 0.026 0.000 0.219 68 A C 2.433 180.023 177.584 0.010 0.000 1.164 68 A CA 2.039 54.072 52.037 -0.007 0.000 0.644 68 A CB -0.686 18.303 19.000 -0.018 0.000 0.805 68 A HN 0.576 nan 8.150 nan 0.000 0.449 69 K N -0.700 119.700 120.400 0.001 0.000 2.137 69 K HA 0.435 4.770 4.320 0.026 0.000 0.202 69 K C 2.364 178.954 176.600 -0.018 0.000 1.052 69 K CA 1.410 57.691 56.287 -0.009 0.000 0.961 69 K CB -1.291 31.200 32.500 -0.014 0.000 0.741 69 K HN 0.793 nan 8.250 nan 0.000 0.452 70 A N 1.846 124.670 122.820 0.007 0.000 1.917 70 A HA -0.240 4.096 4.320 0.026 0.000 0.219 70 A C 2.204 179.810 177.584 0.035 0.000 1.182 70 A CA 1.795 53.838 52.037 0.010 0.000 0.633 70 A CB -0.338 18.730 19.000 0.113 0.000 0.819 70 A HN 0.633 nan 8.150 nan 0.000 0.448 71 E N -0.804 119.456 120.200 0.099 0.000 2.051 71 E HA -0.185 4.181 4.350 0.026 0.000 0.192 71 E C 2.395 179.011 176.600 0.026 0.000 0.991 71 E CA 1.538 57.991 56.400 0.088 0.000 0.799 71 E CB -0.424 29.350 29.700 0.123 0.000 0.748 71 E HN 0.819 nan 8.360 nan 0.000 0.449 72 E N 0.870 121.076 120.200 0.010 0.000 2.058 72 E HA -0.234 4.132 4.350 0.026 0.000 0.194 72 E C 2.076 178.660 176.600 -0.027 0.000 0.997 72 E CA 2.436 58.831 56.400 -0.008 0.000 0.801 72 E CB -1.146 28.548 29.700 -0.011 0.000 0.746 72 E HN 0.359 nan 8.360 nan 0.000 0.450 73 M N 0.049 119.618 119.600 -0.053 0.000 2.288 73 M HA 0.440 4.935 4.480 0.026 0.000 0.266 73 M C 2.659 178.912 176.300 -0.078 0.000 1.072 73 M CA 1.472 56.724 55.300 -0.081 0.000 1.132 73 M CB -0.784 31.727 32.600 -0.147 0.000 1.386 73 M HN 0.367 nan 8.290 nan 0.000 0.432 74 L N -0.276 120.907 121.223 -0.066 0.000 2.156 74 L HA -0.131 4.225 4.340 0.026 0.000 0.208 74 L C 2.883 179.743 176.870 -0.017 0.000 1.095 74 L CA 1.042 55.857 54.840 -0.042 0.000 0.770 74 L CB -0.738 41.304 42.059 -0.028 0.000 0.914 74 L HN 0.514 nan 8.230 nan 0.000 0.439 75 S N 0.291 115.984 115.700 -0.013 0.000 2.399 75 S HA -0.333 4.153 4.470 0.026 0.000 0.235 75 S C 2.238 176.829 174.600 -0.016 0.000 1.063 75 S CA 2.333 60.527 58.200 -0.009 0.000 1.070 75 S CB -0.320 62.875 63.200 -0.008 0.000 0.904 75 S HN 0.595 nan 8.310 nan 0.000 0.456 76 K N 0.756 121.143 120.400 -0.023 0.000 2.393 76 K HA 0.218 4.554 4.320 0.026 0.000 0.193 76 K C 0.715 177.296 176.600 -0.032 0.000 1.026 76 K CA 0.324 56.595 56.287 -0.027 0.000 1.064 76 K CB -0.098 32.385 32.500 -0.028 0.000 0.833 76 K HN 0.282 nan 8.250 nan 0.000 0.521 77 Q N 0.226 120.010 119.800 -0.027 0.000 2.373 77 Q HA 0.128 4.483 4.340 0.026 0.000 0.255 77 Q C 1.325 177.301 176.000 -0.042 0.000 0.980 77 Q CA 0.108 55.893 55.803 -0.029 0.000 0.882 77 Q CB 1.543 30.282 28.738 0.001 0.000 1.249 77 Q HN 0.643 nan 8.270 nan 0.000 0.438 78 R N 1.932 122.373 120.500 -0.099 0.000 2.100 78 R HA 0.001 4.357 4.340 0.026 0.000 0.220 78 R C -0.174 176.084 176.300 -0.070 0.000 1.091 78 R CA 0.756 56.773 56.100 -0.139 0.000 0.986 78 R CB 0.035 30.192 30.300 -0.238 0.000 0.888 78 R HN 0.560 nan 8.270 nan 0.000 0.444 79 H N 1.577 120.666 119.070 0.030 0.000 2.562 79 H HA 0.144 4.715 4.556 0.025 0.000 0.314 79 H C -0.767 174.598 175.328 0.061 0.000 1.079 79 H CA -1.234 54.840 56.048 0.044 0.000 1.349 79 H CB 1.061 30.859 29.762 0.060 0.000 1.432 79 H HN 0.146 nan 8.280 nan 0.000 0.479 80 D N 1.824 122.334 120.400 0.184 0.000 2.506 80 D HA 0.042 4.697 4.640 0.026 0.000 0.234 80 D C 1.431 177.859 176.300 0.213 0.000 1.143 80 D CA 1.700 55.809 54.000 0.182 0.000 0.871 80 D CB 0.865 41.764 40.800 0.165 0.000 1.190 80 D HN 0.961 nan 8.370 nan 0.000 0.459 81 G N 1.005 109.945 108.800 0.233 0.000 2.213 81 G HA2 -0.202 3.773 3.960 0.026 0.000 0.236 81 G HA3 -0.202 3.773 3.960 0.026 0.000 0.236 81 G C 0.530 175.579 174.900 0.249 0.000 0.991 81 G CA 0.252 45.466 45.100 0.191 0.000 0.629 81 G HN 0.897 nan 8.290 nan 0.000 0.517 82 A N 0.310 123.279 122.820 0.248 0.000 2.567 82 A HA 0.575 4.911 4.320 0.026 0.000 0.240 82 A C 0.059 177.810 177.584 0.279 0.000 1.053 82 A CA 1.226 53.413 52.037 0.249 0.000 0.755 82 A CB -0.327 18.765 19.000 0.152 0.000 0.978 82 A HN 1.894 nan 8.150 nan 0.000 0.507 83 F N 0.878 120.873 119.950 0.075 0.000 2.626 83 F HA 0.769 5.314 4.527 0.029 0.000 0.311 83 F C -1.162 174.704 175.800 0.109 0.000 1.088 83 F CA -1.519 56.518 58.000 0.061 0.000 0.949 83 F CB 1.222 40.238 39.000 0.026 0.000 1.322 83 F HN 0.586 nan 8.300 nan 0.000 0.461 84 L N 0.871 122.114 121.223 0.032 0.000 2.359 84 L HA 0.760 5.115 4.340 0.026 0.000 0.256 84 L C -1.466 175.594 176.870 0.317 0.000 1.026 84 L CA -1.180 53.694 54.840 0.056 0.000 0.828 84 L CB 2.017 44.031 42.059 -0.075 0.000 1.406 84 L HN 0.749 nan 8.230 nan 0.000 0.413 85 I N 1.611 122.429 120.570 0.414 0.000 2.404 85 I HA 0.608 4.793 4.170 0.026 0.000 0.293 85 I C -0.166 176.070 176.117 0.198 0.000 0.992 85 I CA -0.582 60.957 61.300 0.399 0.000 1.149 85 I CB 1.514 39.839 38.000 0.541 0.000 1.315 85 I HN 0.837 nan 8.210 nan 0.000 0.446 86 R N 4.598 125.207 120.500 0.182 0.000 2.960 86 R HA 0.713 5.068 4.340 0.026 0.000 0.249 86 R C -1.058 175.403 176.300 0.268 0.000 1.192 86 R CA -0.907 55.218 56.100 0.041 0.000 1.035 86 R CB 2.019 32.347 30.300 0.047 0.000 1.234 86 R HN 0.477 nan 8.270 nan 0.000 0.493 87 E N 0.480 120.794 120.200 0.189 0.000 2.288 87 E HA 0.165 4.531 4.350 0.026 0.000 0.268 87 E C -1.172 175.476 176.600 0.080 0.000 0.885 87 E CA -0.772 55.767 56.400 0.233 0.000 0.767 87 E CB 2.440 32.364 29.700 0.374 0.000 1.220 87 E HN 0.549 nan 8.360 nan 0.000 0.427 88 S N 1.930 117.637 115.700 0.011 0.000 2.546 88 S HA -0.056 4.430 4.470 0.026 0.000 0.290 88 S C 0.830 175.432 174.600 0.004 0.000 1.290 88 S CA 0.382 58.578 58.200 -0.006 0.000 1.069 88 S CB 0.427 63.605 63.200 -0.038 0.000 0.846 88 S HN 0.595 nan 8.310 nan 0.000 0.495 89 E N 3.318 123.521 120.200 0.005 0.000 2.455 89 E HA -0.129 4.236 4.350 0.026 0.000 0.202 89 E C 1.697 178.298 176.600 0.002 0.000 1.045 89 E CA 1.215 57.620 56.400 0.007 0.000 0.872 89 E CB -0.060 29.640 29.700 0.001 0.000 0.792 89 E HN 0.795 nan 8.360 nan 0.000 0.542 90 S N -0.236 115.459 115.700 -0.007 0.000 3.552 90 S HA 0.433 4.918 4.470 0.026 0.000 0.251 90 S C 0.835 175.424 174.600 -0.019 0.000 1.119 90 S CA 0.177 58.370 58.200 -0.011 0.000 0.830 90 S CB 0.368 63.560 63.200 -0.014 0.000 0.946 90 S HN 0.098 nan 8.310 nan 0.000 0.470 91 A N 3.656 126.457 122.820 -0.031 0.000 2.506 91 A HA 0.676 5.011 4.320 0.026 0.000 0.320 91 A C -2.902 174.641 177.584 -0.069 0.000 1.424 91 A CA -1.309 50.701 52.037 -0.046 0.000 1.044 91 A CB -0.292 18.677 19.000 -0.051 0.000 1.140 91 A HN 0.274 nan 8.150 nan 0.000 0.538 92 P HA 0.398 nan 4.420 nan 0.000 0.277 92 P C 1.014 178.235 177.300 -0.133 0.000 1.240 92 P CA 0.964 64.024 63.100 -0.067 0.000 0.798 92 P CB 1.017 32.703 31.700 -0.022 0.000 0.979 93 G N 0.647 109.320 108.800 -0.211 0.000 2.168 93 G HA2 -0.253 3.723 3.960 0.026 0.000 0.263 93 G HA3 -0.253 3.723 3.960 0.026 0.000 0.263 93 G C -0.136 174.295 174.900 -0.782 0.000 0.977 93 G CA 0.374 45.241 45.100 -0.388 0.000 0.659 93 G HN 0.678 nan 8.290 nan 0.000 0.533 94 D N -0.299 119.714 120.400 -0.645 0.000 2.256 94 D HA 0.645 5.300 4.640 0.026 0.000 0.240 94 D C -0.015 175.976 176.300 -0.515 0.000 1.062 94 D CA -0.578 53.123 54.000 -0.499 0.000 0.832 94 D CB 0.407 41.082 40.800 -0.208 0.000 1.135 94 D HN 0.027 nan 8.370 nan 0.000 0.484 95 F N 1.321 121.360 119.950 0.149 0.000 2.522 95 F HA 0.575 5.113 4.527 0.017 0.000 0.324 95 F C 0.396 176.271 175.800 0.125 0.000 1.077 95 F CA -0.871 57.236 58.000 0.179 0.000 0.944 95 F CB 2.126 41.272 39.000 0.244 0.000 1.175 95 F HN 0.125 nan 8.300 nan 0.000 0.468 96 S N 1.887 117.787 115.700 0.332 0.000 2.566 96 S HA 0.712 5.198 4.470 0.026 0.000 0.298 96 S C -1.678 173.084 174.600 0.270 0.000 1.083 96 S CA -0.568 57.775 58.200 0.239 0.000 0.978 96 S CB 2.093 65.400 63.200 0.179 0.000 1.073 96 S HN 0.491 nan 8.310 nan 0.000 0.491 97 L N 2.360 123.739 121.223 0.261 0.000 2.313 97 L HA 0.716 5.072 4.340 0.026 0.000 0.283 97 L C -0.745 176.320 176.870 0.325 0.000 1.013 97 L CA 0.119 55.122 54.840 0.271 0.000 0.816 97 L CB 1.343 43.499 42.059 0.160 0.000 1.236 97 L HN 0.581 nan 8.230 nan 0.000 0.419 98 S N 3.611 119.471 115.700 0.266 0.000 2.500 98 S HA 0.898 5.384 4.470 0.026 0.000 0.301 98 S C -1.144 173.548 174.600 0.153 0.000 1.092 98 S CA -0.568 57.705 58.200 0.122 0.000 1.030 98 S CB 1.912 65.168 63.200 0.093 0.000 1.031 98 S HN 0.440 nan 8.310 nan 0.000 0.483 99 V N 2.884 122.859 119.914 0.101 0.000 2.777 99 V HA 0.405 4.540 4.120 0.026 0.000 0.306 99 V C -0.399 175.777 176.094 0.137 0.000 1.112 99 V CA -1.070 61.340 62.300 0.183 0.000 0.917 99 V CB 2.008 33.975 31.823 0.239 0.000 1.018 99 V HN 0.789 nan 8.190 nan 0.000 0.426 100 K N 3.452 123.941 120.400 0.149 0.000 2.379 100 K HA 0.408 4.743 4.320 0.026 0.000 0.284 100 K C -1.358 175.399 176.600 0.261 0.000 1.044 100 K CA 0.255 56.629 56.287 0.146 0.000 0.974 100 K CB 0.315 32.880 32.500 0.109 0.000 0.962 100 K HN 0.490 nan 8.250 nan 0.000 0.474 101 F N 5.394 125.372 119.950 0.046 0.000 2.671 101 F HA 0.453 4.994 4.527 0.024 0.000 0.332 101 F C 0.480 176.302 175.800 0.037 0.000 1.189 101 F CA 0.356 58.386 58.000 0.051 0.000 0.988 101 F CB 1.045 40.084 39.000 0.065 0.000 1.258 101 F HN 0.817 nan 8.300 nan 0.000 0.471 102 G N 5.533 114.048 108.800 -0.475 0.000 2.583 102 G HA2 -0.412 3.563 3.960 0.026 0.000 0.292 102 G HA3 -0.412 3.563 3.960 0.026 0.000 0.292 102 G C 0.581 175.400 174.900 -0.136 0.000 1.203 102 G CA 0.555 45.438 45.100 -0.362 0.000 0.987 102 G HN 1.070 nan 8.290 nan 0.000 0.554 103 N N 2.097 120.745 118.700 -0.086 0.000 2.322 103 N HA 0.422 5.177 4.740 0.026 0.000 0.194 103 N C 0.453 175.964 175.510 0.001 0.000 1.126 103 N CA 1.709 54.739 53.050 -0.034 0.000 0.845 103 N CB -0.617 37.852 38.487 -0.029 0.000 0.976 103 N HN 1.208 nan 8.380 nan 0.000 0.475 104 D N -0.446 119.968 120.400 0.024 0.000 2.449 104 D HA 0.687 5.342 4.640 0.026 0.000 0.250 104 D C -0.812 175.529 176.300 0.069 0.000 1.050 104 D CA -0.604 53.430 54.000 0.057 0.000 1.024 104 D CB 2.052 42.905 40.800 0.087 0.000 1.218 104 D HN -0.024 nan 8.370 nan 0.000 0.566 105 V N 1.064 121.003 119.914 0.042 0.000 2.525 105 V HA 0.418 4.553 4.120 0.026 0.000 0.299 105 V C -0.352 175.648 176.094 -0.158 0.000 1.034 105 V CA -0.709 61.569 62.300 -0.036 0.000 0.863 105 V CB 1.212 32.994 31.823 -0.069 0.000 0.999 105 V HN 0.715 nan 8.190 nan 0.000 0.423 106 Q N 3.659 123.361 119.800 -0.163 0.000 2.222 106 Q HA 0.560 4.915 4.340 0.026 0.000 0.252 106 Q C -1.101 174.621 176.000 -0.464 0.000 0.926 106 Q CA -0.669 54.988 55.803 -0.244 0.000 0.899 106 Q CB 1.845 30.519 28.738 -0.107 0.000 1.250 106 Q HN 0.684 nan 8.270 nan 0.000 0.441 107 H N 2.015 120.904 119.070 -0.300 0.000 2.658 107 H HA 0.354 4.925 4.556 0.024 0.000 0.337 107 H C -1.172 173.898 175.328 -0.430 0.000 1.009 107 H CA -0.335 55.608 56.048 -0.174 0.000 1.231 107 H CB 0.725 30.430 29.762 -0.094 0.000 1.508 107 H HN 0.476 nan 8.280 nan 0.000 0.517 108 F N 1.576 121.556 119.950 0.050 0.000 2.495 108 F HA 0.259 4.800 4.527 0.023 0.000 0.327 108 F C 0.595 176.359 175.800 -0.060 0.000 1.103 108 F CA -1.063 56.897 58.000 -0.066 0.000 0.949 108 F CB 1.710 40.634 39.000 -0.126 0.000 1.142 108 F HN 0.225 nan 8.300 nan 0.000 0.457 109 K N 1.756 122.169 120.400 0.021 0.000 2.249 109 K HA 0.474 4.810 4.320 0.026 0.000 0.280 109 K C -1.153 175.417 176.600 -0.050 0.000 1.033 109 K CA -0.283 55.998 56.287 -0.009 0.000 0.946 109 K CB 1.027 33.479 32.500 -0.081 0.000 1.005 109 K HN 0.456 nan 8.250 nan 0.000 0.469 110 V N 6.665 126.596 119.914 0.029 0.000 2.408 110 V HA 0.230 4.366 4.120 0.026 0.000 0.267 110 V C 0.121 176.165 176.094 -0.084 0.000 1.047 110 V CA -0.532 61.776 62.300 0.013 0.000 0.937 110 V CB 0.262 32.222 31.823 0.228 0.000 0.999 110 V HN 0.626 nan 8.190 nan 0.000 0.472 111 L N 6.538 127.526 121.223 -0.392 0.000 2.379 111 L HA 0.660 5.015 4.340 0.026 0.000 0.269 111 L C 0.319 176.888 176.870 -0.502 0.000 1.084 111 L CA -0.579 53.890 54.840 -0.619 0.000 0.802 111 L CB 0.890 42.164 42.059 -1.309 0.000 1.175 111 L HN 0.505 nan 8.230 nan 0.000 0.448 112 R N 0.837 121.205 120.500 -0.219 0.000 2.740 112 R HA 0.443 4.798 4.340 0.026 0.000 0.282 112 R C -1.188 175.223 176.300 0.184 0.000 0.969 112 R CA -0.899 55.177 56.100 -0.041 0.000 0.918 112 R CB 1.871 32.103 30.300 -0.114 0.000 1.175 112 R HN 0.676 nan 8.270 nan 0.000 0.464 113 D N -0.672 119.853 120.400 0.209 0.000 2.588 113 D HA 0.228 4.884 4.640 0.026 0.000 0.268 113 D C 1.130 177.448 176.300 0.030 0.000 1.176 113 D CA -0.610 53.476 54.000 0.143 0.000 1.080 113 D CB -0.022 40.831 40.800 0.088 0.000 1.186 113 D HN 0.439 nan 8.370 nan 0.000 0.619 114 G N -1.415 107.394 108.800 0.014 0.000 2.598 114 G HA2 0.103 4.079 3.960 0.026 0.000 0.215 114 G HA3 0.103 4.079 3.960 0.026 0.000 0.215 114 G C 1.080 175.973 174.900 -0.013 0.000 1.131 114 G CA 0.603 45.701 45.100 -0.003 0.000 0.785 114 G HN 0.620 nan 8.290 nan 0.000 0.539 115 A N -0.422 122.388 122.820 -0.017 0.000 2.275 115 A HA 0.504 4.840 4.320 0.026 0.000 0.212 115 A C 1.961 179.524 177.584 -0.034 0.000 1.201 115 A CA 1.089 53.115 52.037 -0.019 0.000 0.843 115 A CB -0.324 18.667 19.000 -0.016 0.000 0.873 115 A HN 1.409 nan 8.150 nan 0.000 0.492 116 G N -0.480 108.281 108.800 -0.065 0.000 2.162 116 G HA2 -0.275 3.700 3.960 0.026 0.000 0.260 116 G HA3 -0.275 3.700 3.960 0.026 0.000 0.260 116 G C 0.224 174.967 174.900 -0.261 0.000 0.976 116 G CA 0.695 45.710 45.100 -0.141 0.000 0.655 116 G HN 0.497 nan 8.290 nan 0.000 0.533 117 K N -0.386 119.935 120.400 -0.133 0.000 2.258 117 K HA 0.614 4.950 4.320 0.026 0.000 0.264 117 K C -0.027 176.526 176.600 -0.078 0.000 1.007 117 K CA -0.106 56.153 56.287 -0.048 0.000 0.941 117 K CB 0.237 32.771 32.500 0.056 0.000 0.966 117 K HN 0.290 nan 8.250 nan 0.000 0.480 118 Y N 2.060 122.488 120.300 0.214 0.000 2.409 118 Y HA 0.550 5.115 4.550 0.025 0.000 0.339 118 Y C -0.239 175.841 175.900 0.301 0.000 1.033 118 Y CA -0.731 57.485 58.100 0.193 0.000 1.094 118 Y CB 1.074 39.590 38.460 0.095 0.000 1.210 118 Y HN 0.512 nan 8.280 nan 0.000 0.456 119 F N -0.713 119.324 119.950 0.144 0.000 2.693 119 F HA 0.574 5.118 4.527 0.029 0.000 0.309 119 F C -1.300 174.483 175.800 -0.027 0.000 1.129 119 F CA -1.147 56.886 58.000 0.054 0.000 0.948 119 F CB 1.006 40.029 39.000 0.037 0.000 1.315 119 F HN 0.308 nan 8.300 nan 0.000 0.447 120 L N -0.423 120.776 121.223 -0.041 0.000 2.467 120 L HA 0.346 4.701 4.340 0.026 0.000 0.213 120 L C -0.711 175.839 176.870 -0.534 0.000 1.053 120 L CA 0.214 54.801 54.840 -0.422 0.000 0.847 120 L CB 0.502 42.244 42.059 -0.528 0.000 1.075 120 L HN 0.620 nan 8.230 nan 0.000 0.479 121 W N -1.169 120.279 121.300 0.246 0.000 2.950 121 W HA 0.508 5.186 4.660 0.029 0.000 0.340 121 W C -0.908 175.716 176.519 0.174 0.000 1.139 121 W CA -0.769 56.683 57.345 0.179 0.000 1.188 121 W CB 1.747 31.241 29.460 0.058 0.000 1.426 121 W HN -0.517 nan 8.180 nan 0.000 0.531 122 V N 3.178 123.294 119.914 0.337 0.000 2.320 122 V HA 0.109 4.244 4.120 0.026 0.000 0.265 122 V C -0.060 175.970 176.094 -0.107 0.000 1.048 122 V CA -0.752 61.580 62.300 0.053 0.000 0.865 122 V CB 0.406 32.230 31.823 0.003 0.000 1.043 122 V HN 0.384 nan 8.190 nan 0.000 0.474 123 V N 6.305 126.116 119.914 -0.172 0.000 2.153 123 V HA 0.295 4.431 4.120 0.026 0.000 0.250 123 V C 0.374 176.103 176.094 -0.608 0.000 1.334 123 V CA -0.002 62.034 62.300 -0.440 0.000 1.249 123 V CB -1.109 30.545 31.823 -0.282 0.000 1.371 123 V HN 0.822 nan 8.190 nan 0.000 0.498 124 K N 2.603 122.510 120.400 -0.821 0.000 2.509 124 K HA 0.788 5.124 4.320 0.026 0.000 0.266 124 K C -1.467 174.574 176.600 -0.932 0.000 0.987 124 K CA -0.700 55.175 56.287 -0.687 0.000 0.868 124 K CB 2.807 35.135 32.500 -0.287 0.000 1.421 124 K HN 0.235 nan 8.250 nan 0.000 0.444 125 F N 0.196 120.107 119.950 -0.066 0.000 2.576 125 F HA 0.274 4.817 4.527 0.026 0.000 0.313 125 F C 1.023 176.807 175.800 -0.027 0.000 1.078 125 F CA -0.953 57.014 58.000 -0.054 0.000 0.921 125 F CB 1.597 40.566 39.000 -0.050 0.000 1.232 125 F HN 0.492 nan 8.300 nan 0.000 0.459 126 N N 0.199 118.997 118.700 0.164 0.000 2.494 126 N HA -0.013 4.743 4.740 0.026 0.000 0.182 126 N C -0.435 175.128 175.510 0.087 0.000 1.076 126 N CA 0.496 53.601 53.050 0.092 0.000 0.908 126 N CB 0.290 38.815 38.487 0.062 0.000 0.967 126 N HN 0.568 nan 8.380 nan 0.000 0.449 127 S N -1.824 113.942 115.700 0.111 0.000 2.564 127 S HA 0.308 4.793 4.470 0.026 0.000 0.274 127 S C 0.498 175.125 174.600 0.045 0.000 1.124 127 S CA -0.784 57.454 58.200 0.063 0.000 0.869 127 S CB 1.055 64.278 63.200 0.038 0.000 1.105 127 S HN -0.108 nan 8.310 nan 0.000 0.472 128 L N 2.278 123.516 121.223 0.024 0.000 2.042 128 L HA -0.009 4.347 4.340 0.026 0.000 0.210 128 L C 2.384 179.231 176.870 -0.039 0.000 1.076 128 L CA 2.002 56.842 54.840 0.001 0.000 0.749 128 L CB -1.495 40.567 42.059 0.005 0.000 0.893 128 L HN 0.954 nan 8.230 nan 0.000 0.432 129 N N -0.459 118.223 118.700 -0.030 0.000 2.166 129 N HA -0.187 4.569 4.740 0.026 0.000 0.186 129 N C 1.742 177.197 175.510 -0.091 0.000 1.019 129 N CA 1.249 54.272 53.050 -0.045 0.000 0.856 129 N CB 0.087 38.559 38.487 -0.024 0.000 0.993 129 N HN 0.416 nan 8.380 nan 0.000 0.426 130 E N 0.114 120.253 120.200 -0.103 0.000 2.077 130 E HA -0.190 4.176 4.350 0.026 0.000 0.193 130 E C 1.994 178.226 176.600 -0.613 0.000 0.989 130 E CA 0.892 57.173 56.400 -0.198 0.000 0.800 130 E CB -0.196 29.492 29.700 -0.020 0.000 0.746 130 E HN 0.400 nan 8.360 nan 0.000 0.452 131 L N 0.903 121.731 121.223 -0.658 0.000 2.017 131 L HA -0.172 4.183 4.340 0.026 0.000 0.208 131 L C 2.583 179.285 176.870 -0.280 0.000 1.073 131 L CA 1.311 55.682 54.840 -0.781 0.000 0.745 131 L CB -0.299 41.643 42.059 -0.195 0.000 0.894 131 L HN 0.135 nan 8.230 nan 0.000 0.432 132 V N -0.347 119.490 119.914 -0.128 0.000 2.343 132 V HA -0.294 3.841 4.120 0.026 0.000 0.247 132 V C 2.077 178.139 176.094 -0.053 0.000 1.051 132 V CA 2.478 64.758 62.300 -0.034 0.000 1.036 132 V CB -0.622 31.191 31.823 -0.016 0.000 0.654 132 V HN 0.542 nan 8.190 nan 0.000 0.451 133 D N -1.011 119.326 120.400 -0.106 0.000 2.123 133 D HA -0.201 4.454 4.640 0.026 0.000 0.196 133 D C 1.904 178.148 176.300 -0.093 0.000 0.992 133 D CA 2.098 56.049 54.000 -0.082 0.000 0.833 133 D CB -0.446 40.311 40.800 -0.071 0.000 0.954 133 D HN 0.719 nan 8.370 nan 0.000 0.455 134 Y N 1.232 121.342 120.300 -0.317 0.000 2.114 134 Y HA -0.260 4.305 4.550 0.025 0.000 0.282 134 Y C 2.204 177.930 175.900 -0.291 0.000 1.165 134 Y CA 1.811 59.706 58.100 -0.342 0.000 1.148 134 Y CB -0.297 37.829 38.460 -0.557 0.000 0.972 134 Y HN 0.170 nan 8.280 nan 0.000 0.504 135 H N 0.121 119.158 119.070 -0.054 0.000 2.556 135 H HA 0.101 4.672 4.556 0.026 0.000 0.268 135 H C 1.963 177.289 175.328 -0.004 0.000 0.996 135 H CA 0.673 56.690 56.048 -0.051 0.000 1.157 135 H CB 0.089 29.863 29.762 0.020 0.000 1.355 135 H HN 0.464 nan 8.280 nan 0.000 0.597 136 R N -0.341 120.179 120.500 0.033 0.000 2.189 136 R HA -0.013 4.342 4.340 0.026 0.000 0.223 136 R C 1.528 177.853 176.300 0.041 0.000 1.092 136 R CA 1.008 57.137 56.100 0.048 0.000 0.989 136 R CB 0.318 30.609 30.300 -0.014 0.000 0.876 136 R HN 0.018 nan 8.270 nan 0.000 0.457 137 S N -1.104 114.570 115.700 -0.043 0.000 2.549 137 S HA 0.119 4.604 4.470 0.026 0.000 0.225 137 S C 0.041 174.646 174.600 0.009 0.000 1.039 137 S CA 0.018 58.137 58.200 -0.135 0.000 0.942 137 S CB 1.271 64.338 63.200 -0.221 0.000 0.881 137 S HN 0.120 nan 8.310 nan 0.000 0.503 138 T N 1.275 115.833 114.554 0.008 0.000 2.886 138 T HA 0.393 4.759 4.350 0.026 0.000 0.292 138 T C -0.470 174.285 174.700 0.092 0.000 1.012 138 T CA -0.417 61.687 62.100 0.007 0.000 0.982 138 T CB 1.910 70.416 68.868 -0.602 0.000 1.018 138 T HN 0.035 nan 8.240 nan 0.000 0.451 139 S N 1.202 116.846 115.700 -0.095 0.000 2.560 139 S HA 0.062 4.547 4.470 0.026 0.000 0.284 139 S C 1.782 176.388 174.600 0.011 0.000 1.327 139 S CA -0.379 57.591 58.200 -0.382 0.000 1.055 139 S CB 0.217 63.177 63.200 -0.401 0.000 0.868 139 S HN 0.657 nan 8.310 nan 0.000 0.506 140 V N 2.529 122.345 119.914 -0.163 0.000 3.141 140 V HA 0.179 4.314 4.120 0.026 0.000 0.265 140 V C 0.908 176.886 176.094 -0.194 0.000 1.126 140 V CA 1.032 63.123 62.300 -0.348 0.000 1.141 140 V CB -0.771 30.832 31.823 -0.367 0.000 0.743 140 V HN 0.613 nan 8.190 nan 0.000 0.492 141 S N -0.762 114.855 115.700 -0.139 0.000 2.532 141 S HA 0.517 5.003 4.470 0.026 0.000 0.301 141 S C 0.858 175.427 174.600 -0.051 0.000 1.083 141 S CA -0.764 57.379 58.200 -0.095 0.000 1.025 141 S CB 1.938 65.074 63.200 -0.107 0.000 1.056 141 S HN 0.396 nan 8.310 nan 0.000 0.494 142 R N 2.165 122.650 120.500 -0.026 0.000 2.075 142 R HA -0.009 4.346 4.340 0.026 0.000 0.232 142 R C 1.007 177.300 176.300 -0.012 0.000 1.126 142 R CA 1.430 57.528 56.100 -0.004 0.000 0.963 142 R CB -0.224 30.077 30.300 0.002 0.000 0.858 142 R HN 0.572 nan 8.270 nan 0.000 0.435 143 N N 0.096 118.783 118.700 -0.023 0.000 2.402 143 N HA -0.013 4.743 4.740 0.026 0.000 0.174 143 N C 0.133 175.624 175.510 -0.032 0.000 1.027 143 N CA 0.754 53.792 53.050 -0.021 0.000 0.891 143 N CB 0.350 38.827 38.487 -0.017 0.000 1.016 143 N HN 0.271 nan 8.380 nan 0.000 0.439 144 Q N -0.126 119.640 119.800 -0.056 0.000 2.306 144 Q HA 0.419 4.775 4.340 0.026 0.000 0.269 144 Q C -0.704 175.218 176.000 -0.130 0.000 1.053 144 Q CA -0.792 54.969 55.803 -0.071 0.000 0.879 144 Q CB 1.368 30.066 28.738 -0.068 0.000 1.344 144 Q HN -0.073 nan 8.270 nan 0.000 0.464 145 Q N 1.514 121.230 119.800 -0.141 0.000 2.466 145 Q HA 0.461 4.817 4.340 0.026 0.000 0.242 145 Q C -0.992 174.759 176.000 -0.414 0.000 1.046 145 Q CA 0.096 55.723 55.803 -0.293 0.000 0.841 145 Q CB 0.657 29.374 28.738 -0.035 0.000 1.193 145 Q HN 0.526 nan 8.270 nan 0.000 0.508 146 I N 3.243 123.432 120.570 -0.634 0.000 2.439 146 I HA 0.392 4.578 4.170 0.026 0.000 0.283 146 I C -0.830 174.935 176.117 -0.586 0.000 1.023 146 I CA -0.676 60.374 61.300 -0.417 0.000 1.100 146 I CB 0.942 38.810 38.000 -0.221 0.000 1.238 146 I HN 0.265 nan 8.210 nan 0.000 0.445 147 F N 5.694 125.637 119.950 -0.011 0.000 2.469 147 F HA 0.512 5.054 4.527 0.025 0.000 0.332 147 F C 0.216 176.008 175.800 -0.013 0.000 1.103 147 F CA -0.839 57.154 58.000 -0.011 0.000 0.979 147 F CB 1.282 40.264 39.000 -0.030 0.000 1.137 147 F HN 0.132 nan 8.300 nan 0.000 0.463 148 L N 4.557 125.869 121.223 0.149 0.000 2.456 148 L HA 0.388 4.743 4.340 0.026 0.000 0.272 148 L C -0.010 176.901 176.870 0.069 0.000 1.189 148 L CA -0.251 54.636 54.840 0.078 0.000 0.846 148 L CB 0.222 42.318 42.059 0.061 0.000 1.111 148 L HN 0.538 nan 8.230 nan 0.000 0.475 149 R N 1.674 122.199 120.500 0.041 0.000 2.564 149 R HA 0.301 4.657 4.340 0.026 0.000 0.284 149 R C -1.304 175.004 176.300 0.013 0.000 1.031 149 R CA -1.032 55.084 56.100 0.026 0.000 0.904 149 R CB 1.716 32.033 30.300 0.028 0.000 1.199 149 R HN 0.513 nan 8.270 nan 0.000 0.443 150 D N 2.711 123.114 120.400 0.006 0.000 2.472 150 D HA 0.081 4.736 4.640 0.026 0.000 0.237 150 D C 1.250 177.551 176.300 0.001 0.000 1.141 150 D CA 0.300 54.301 54.000 0.001 0.000 0.875 150 D CB 1.047 41.846 40.800 -0.002 0.000 1.192 150 D HN 0.319 nan 8.370 nan 0.000 0.450 151 I N 0.000 120.570 120.570 -0.000 0.000 2.984 151 I HA 0.000 4.186 4.170 0.026 0.000 0.288 151 I CA 0.000 61.300 61.300 -0.001 0.000 1.566 151 I CB 0.000 37.999 38.000 -0.002 0.000 1.214 151 I HN 0.000 nan 8.210 nan 0.000 0.494