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 2gx9_1_B DATA FIRST_RESID 86 DATA SEQUENCE ASRYLTDXTL EEXSRDWSXL IPKQKVAGPL CIRXDQAIXD KNIILKANFS DATA SEQUENCE VIFDRLETLI LLRAFTEEGA IVGEISPLPS LPGHTAEDVK NAVGVLIGGL DATA SEQUENCE EWNDNTVRVS ETLQRFAWRS SN 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 86 A HA 0.000 nan 4.320 nan 0.000 0.244 86 A C 0.000 177.511 177.584 -0.121 0.000 1.274 86 A CA 0.000 51.997 52.037 -0.067 0.000 0.836 86 A CB 0.000 18.964 19.000 -0.060 0.000 0.831 87 S N 0.932 116.552 115.700 -0.133 0.000 2.601 87 S HA 0.708 5.180 4.470 0.005 0.000 0.271 87 S C 0.489 174.861 174.600 -0.382 0.000 1.305 87 S CA -0.192 57.842 58.200 -0.276 0.000 1.022 87 S CB 0.469 63.478 63.200 -0.318 0.000 0.940 87 S HN 0.696 nan 8.310 nan 0.000 0.525 88 R N 1.023 121.234 120.500 -0.481 0.000 2.892 88 R HA 0.536 4.879 4.340 0.005 0.000 0.265 88 R C -1.619 174.306 176.300 -0.626 0.000 1.025 88 R CA -0.660 55.199 56.100 -0.401 0.000 0.982 88 R CB 1.339 31.541 30.300 -0.162 0.000 1.185 88 R HN 0.607 nan 8.270 nan 0.000 0.484 89 Y N 0.519 120.839 120.300 0.033 0.000 2.442 89 Y HA 0.453 5.006 4.550 0.005 0.000 0.344 89 Y C -0.769 175.168 175.900 0.062 0.000 0.976 89 Y CA -1.006 57.127 58.100 0.055 0.000 1.040 89 Y CB 1.820 40.303 38.460 0.039 0.000 1.228 89 Y HN 0.259 nan 8.280 nan 0.000 0.451 90 L N 2.638 123.999 121.223 0.231 0.000 2.333 90 L HA 0.789 5.132 4.340 0.005 0.000 0.280 90 L C -0.489 176.499 176.870 0.195 0.000 1.004 90 L CA 0.036 54.982 54.840 0.177 0.000 0.820 90 L CB 1.792 43.940 42.059 0.147 0.000 1.247 90 L HN 0.724 nan 8.230 nan 0.000 0.416 91 T N 2.894 117.527 114.554 0.133 0.000 2.909 91 T HA 0.472 4.825 4.350 0.005 0.000 0.299 91 T C -0.858 173.881 174.700 0.064 0.000 1.073 91 T CA -0.683 61.477 62.100 0.099 0.000 0.999 91 T CB 0.923 69.826 68.868 0.058 0.000 1.098 91 T HN 0.655 nan 8.240 nan 0.000 0.477 95 L N 0.960 122.171 121.223 -0.021 0.000 2.043 95 L HA 0.033 4.376 4.340 0.005 0.000 0.212 95 L C 2.497 179.366 176.870 -0.001 0.000 1.075 95 L CA 2.457 57.291 54.840 -0.011 0.000 0.752 95 L CB -0.792 41.261 42.059 -0.010 0.000 0.891 95 L HN 0.897 nan 8.230 nan 0.000 0.432 96 E N 0.312 120.511 120.200 -0.002 0.000 2.106 96 E HA -0.151 4.202 4.350 0.005 0.000 0.192 96 E C 0.811 177.433 176.600 0.038 0.000 0.984 96 E CA 0.586 56.993 56.400 0.013 0.000 0.806 96 E CB -0.076 29.627 29.700 0.004 0.000 0.750 96 E HN 0.698 nan 8.360 nan 0.000 0.458 100 R N 1.947 122.493 120.500 0.077 0.000 2.537 100 R HA 0.247 4.589 4.340 0.005 0.000 0.280 100 R C -1.114 175.267 176.300 0.134 0.000 1.058 100 R CA 0.167 56.323 56.100 0.094 0.000 1.057 100 R CB 0.175 30.539 30.300 0.107 0.000 0.973 100 R HN 0.291 nan 8.270 nan 0.000 0.438 101 D N 4.064 124.540 120.400 0.127 0.000 2.339 101 D HA 0.183 4.826 4.640 0.005 0.000 0.245 101 D C -0.220 176.230 176.300 0.250 0.000 1.115 101 D CA 0.341 54.431 54.000 0.151 0.000 0.917 101 D CB 0.654 41.494 40.800 0.067 0.000 1.192 101 D HN 0.476 nan 8.370 nan 0.000 0.428 102 W N -0.414 120.866 121.300 -0.032 0.000 3.075 102 W HA 0.537 5.198 4.660 0.002 0.000 0.334 102 W C -1.286 175.209 176.519 -0.039 0.000 1.243 102 W CA -0.987 56.334 57.345 -0.040 0.000 1.170 102 W CB 0.185 29.606 29.460 -0.065 0.000 1.452 102 W HN 0.392 nan 8.180 nan 0.000 0.572 106 I N 2.326 122.890 120.570 -0.010 0.000 2.502 106 I HA 0.313 4.485 4.170 0.005 0.000 0.276 106 I C -2.495 173.609 176.117 -0.022 0.000 1.057 106 I CA -1.482 59.809 61.300 -0.016 0.000 1.163 106 I CB 1.375 39.372 38.000 -0.005 0.000 1.288 106 I HN -0.170 nan 8.210 nan 0.000 0.479 107 P HA 0.241 nan 4.420 nan 0.000 0.275 107 P C -0.782 176.493 177.300 -0.042 0.000 1.228 107 P CA -0.425 62.643 63.100 -0.054 0.000 0.786 107 P CB 0.874 32.524 31.700 -0.084 0.000 0.927 108 K N 2.221 122.605 120.400 -0.027 0.000 2.535 108 K HA 0.320 4.643 4.320 0.005 0.000 0.250 108 K C -1.099 175.492 176.600 -0.015 0.000 0.948 108 K CA -0.520 55.749 56.287 -0.030 0.000 0.796 108 K CB 1.337 33.818 32.500 -0.031 0.000 1.216 108 K HN 0.458 nan 8.250 nan 0.000 0.432 109 Q N 2.453 122.239 119.800 -0.024 0.000 2.456 109 Q HA 0.476 4.819 4.340 0.005 0.000 0.283 109 Q C -1.526 174.464 176.000 -0.017 0.000 1.084 109 Q CA -1.199 54.595 55.803 -0.014 0.000 0.801 109 Q CB 3.212 31.936 28.738 -0.022 0.000 1.434 109 Q HN 0.387 nan 8.270 nan 0.000 0.419 110 K N 0.634 121.028 120.400 -0.010 0.000 2.565 110 K HA 0.351 4.674 4.320 0.005 0.000 0.251 110 K C -1.674 174.922 176.600 -0.006 0.000 0.956 110 K CA -0.466 55.814 56.287 -0.011 0.000 0.809 110 K CB 2.018 34.512 32.500 -0.010 0.000 1.267 110 K HN 0.451 nan 8.250 nan 0.000 0.438 111 V N 2.988 122.898 119.914 -0.006 0.000 2.455 111 V HA 0.420 4.543 4.120 0.005 0.000 0.273 111 V C 0.163 176.257 176.094 0.001 0.000 1.045 111 V CA -0.276 62.023 62.300 -0.002 0.000 0.976 111 V CB 0.888 32.710 31.823 -0.001 0.000 0.993 111 V HN 0.810 nan 8.190 nan 0.000 0.475 112 A N 4.795 127.616 122.820 0.002 0.000 2.786 112 A HA 0.718 5.041 4.320 0.005 0.000 0.346 112 A C 0.976 178.568 177.584 0.013 0.000 1.265 112 A CA 0.211 52.252 52.037 0.006 0.000 0.858 112 A CB -0.087 18.915 19.000 0.002 0.000 1.118 112 A HN 1.611 nan 8.150 nan 0.000 0.482 113 G N 2.953 111.764 108.800 0.018 0.000 2.596 113 G HA2 -0.296 3.667 3.960 0.005 0.000 0.304 113 G HA3 -0.296 3.667 3.960 0.005 0.000 0.304 113 G C -0.857 174.063 174.900 0.033 0.000 1.189 113 G CA 0.413 45.531 45.100 0.029 0.000 0.986 113 G HN 0.693 nan 8.290 nan 0.000 0.548 114 P HA 0.303 nan 4.420 nan 0.000 0.253 114 P C 0.334 177.661 177.300 0.045 0.000 1.260 114 P CA 0.579 63.719 63.100 0.067 0.000 0.800 114 P CB -0.005 31.770 31.700 0.125 0.000 1.162 115 L N -0.377 120.850 121.223 0.007 0.000 2.362 115 L HA 0.458 4.801 4.340 0.005 0.000 0.271 115 L C -0.061 176.798 176.870 -0.018 0.000 1.002 115 L CA -1.116 53.706 54.840 -0.031 0.000 0.818 115 L CB 2.411 44.417 42.059 -0.088 0.000 1.298 115 L HN -0.159 nan 8.230 nan 0.000 0.420 116 C N 4.710 124.000 119.300 -0.018 0.000 2.295 116 C HA 0.634 5.096 4.460 0.005 0.000 0.331 116 C C 0.015 175.001 174.990 -0.006 0.000 1.280 116 C CA -0.519 58.495 59.018 -0.006 0.000 1.746 116 C CB -0.626 27.115 27.740 0.001 0.000 2.328 116 C HN 0.621 nan 8.230 nan 0.000 0.521 117 I N 6.817 127.387 120.570 0.001 0.000 2.377 117 I HA 0.588 4.761 4.170 0.005 0.000 0.293 117 I C 0.395 176.532 176.117 0.034 0.000 0.987 117 I CA -0.309 60.996 61.300 0.009 0.000 1.185 117 I CB 1.030 39.030 38.000 0.001 0.000 1.341 117 I HN 0.669 nan 8.210 nan 0.000 0.455 121 Q N 1.520 121.346 119.800 0.043 0.000 2.436 121 Q HA 0.049 4.392 4.340 0.005 0.000 0.209 121 Q C 1.669 177.697 176.000 0.047 0.000 0.965 121 Q CA 1.007 56.830 55.803 0.033 0.000 0.910 121 Q CB 0.301 29.036 28.738 -0.005 0.000 0.980 121 Q HN 0.476 nan 8.270 nan 0.000 0.491 122 A N 0.647 123.494 122.820 0.045 0.000 2.119 122 A HA -0.033 4.290 4.320 0.005 0.000 0.217 122 A C 1.091 178.706 177.584 0.052 0.000 1.153 122 A CA 0.423 52.487 52.037 0.045 0.000 0.692 122 A CB -0.019 19.003 19.000 0.038 0.000 0.799 122 A HN 0.127 nan 8.150 nan 0.000 0.458 126 K N 0.825 121.239 120.400 0.024 0.000 2.208 126 K HA 0.434 4.757 4.320 0.005 0.000 0.247 126 K C 0.116 176.730 176.600 0.022 0.000 0.953 126 K CA -0.759 55.542 56.287 0.023 0.000 0.837 126 K CB 1.760 34.276 32.500 0.026 0.000 1.131 126 K HN -0.140 nan 8.250 nan 0.000 0.431 127 N N 1.994 120.707 118.700 0.022 0.000 2.444 127 N HA 0.318 5.061 4.740 0.005 0.000 0.271 127 N C -0.324 175.204 175.510 0.030 0.000 1.069 127 N CA -0.046 53.018 53.050 0.023 0.000 0.965 127 N CB 0.761 39.260 38.487 0.020 0.000 1.092 127 N HN 0.394 nan 8.380 nan 0.000 0.476 128 I N 2.142 122.731 120.570 0.031 0.000 2.545 128 I HA 0.378 4.551 4.170 0.005 0.000 0.292 128 I C -0.485 175.660 176.117 0.047 0.000 1.040 128 I CA -1.000 60.322 61.300 0.037 0.000 1.068 128 I CB 2.159 40.170 38.000 0.017 0.000 1.251 128 I HN 0.272 nan 8.210 nan 0.000 0.424 129 I N 6.880 127.496 120.570 0.078 0.000 2.404 129 I HA 0.413 4.586 4.170 0.005 0.000 0.293 129 I C -0.901 175.285 176.117 0.116 0.000 0.992 129 I CA -0.333 61.018 61.300 0.084 0.000 1.149 129 I CB 1.285 39.328 38.000 0.071 0.000 1.315 129 I HN 0.363 nan 8.210 nan 0.000 0.446 130 L N 7.687 128.959 121.223 0.081 0.000 2.290 130 L HA 0.461 4.804 4.340 0.005 0.000 0.284 130 L C -0.164 176.769 176.870 0.105 0.000 1.078 130 L CA -0.533 54.353 54.840 0.076 0.000 0.815 130 L CB 0.372 42.456 42.059 0.041 0.000 1.162 130 L HN 0.534 nan 8.230 nan 0.000 0.435 131 K N 2.634 123.119 120.400 0.142 0.000 2.371 131 K HA 0.825 5.148 4.320 0.005 0.000 0.251 131 K C -0.906 175.734 176.600 0.067 0.000 0.934 131 K CA -0.587 55.773 56.287 0.121 0.000 0.798 131 K CB 2.677 35.262 32.500 0.141 0.000 1.204 131 K HN 0.687 nan 8.250 nan 0.000 0.427 132 A N 1.988 124.829 122.820 0.035 0.000 2.430 132 A HA 0.510 4.832 4.320 0.005 0.000 0.300 132 A C -1.326 176.214 177.584 -0.073 0.000 1.124 132 A CA -0.826 51.151 52.037 -0.099 0.000 0.766 132 A CB 1.293 20.166 19.000 -0.212 0.000 1.328 132 A HN 0.862 nan 8.150 nan 0.000 0.424 133 N N 0.553 119.128 118.700 -0.208 0.000 2.399 133 N HA 0.628 5.371 4.740 0.005 0.000 0.280 133 N C -1.973 173.412 175.510 -0.208 0.000 1.008 133 N CA -0.193 52.806 53.050 -0.085 0.000 0.894 133 N CB 0.844 39.294 38.487 -0.062 0.000 1.273 133 N HN 0.421 nan 8.380 nan 0.000 0.486 134 F N 1.159 121.158 119.950 0.083 0.000 2.532 134 F HA 0.304 4.835 4.527 0.005 0.000 0.321 134 F C 0.859 176.756 175.800 0.161 0.000 1.089 134 F CA -0.734 57.317 58.000 0.085 0.000 0.926 134 F CB 1.867 40.886 39.000 0.032 0.000 1.168 134 F HN 0.358 nan 8.300 nan 0.000 0.459 135 S N 1.631 117.537 115.700 0.343 0.000 2.572 135 S HA 0.568 5.040 4.470 0.005 0.000 0.279 135 S C -0.721 173.919 174.600 0.066 0.000 1.341 135 S CA -0.677 57.574 58.200 0.084 0.000 1.043 135 S CB 0.994 64.206 63.200 0.021 0.000 0.887 135 S HN 0.396 nan 8.310 nan 0.000 0.516 136 V N 3.840 123.708 119.914 -0.077 0.000 2.495 136 V HA 0.577 4.700 4.120 0.005 0.000 0.298 136 V C -0.253 175.790 176.094 -0.085 0.000 1.031 136 V CA -0.671 61.609 62.300 -0.034 0.000 0.871 136 V CB 1.272 33.076 31.823 -0.032 0.000 0.988 136 V HN 0.951 nan 8.190 nan 0.000 0.432 137 I N 4.557 125.116 120.570 -0.019 0.000 2.500 137 I HA 0.444 4.617 4.170 0.005 0.000 0.286 137 I C -0.745 175.437 176.117 0.109 0.000 1.063 137 I CA -0.520 60.763 61.300 -0.029 0.000 1.062 137 I CB 1.375 39.414 38.000 0.064 0.000 1.223 137 I HN 0.694 nan 8.210 nan 0.000 0.435 138 F N 5.679 125.620 119.950 -0.015 0.000 2.969 138 F HA -0.273 4.257 4.527 0.005 0.000 0.273 138 F C 0.711 176.508 175.800 -0.005 0.000 0.986 138 F CA 0.831 58.825 58.000 -0.009 0.000 0.926 138 F CB -1.371 37.624 39.000 -0.008 0.000 0.887 138 F HN 0.680 nan 8.300 nan 0.000 0.816 139 D N -1.428 119.022 120.400 0.083 0.000 3.059 139 D HA -0.267 4.376 4.640 0.005 0.000 0.220 139 D C 0.593 176.932 176.300 0.064 0.000 1.169 139 D CA 1.514 55.551 54.000 0.062 0.000 0.902 139 D CB -0.683 40.157 40.800 0.067 0.000 1.116 139 D HN 0.756 nan 8.370 nan 0.000 0.417 140 R N 0.342 120.888 120.500 0.078 0.000 2.599 140 R HA 0.565 4.908 4.340 0.005 0.000 0.295 140 R C -0.301 176.038 176.300 0.065 0.000 0.963 140 R CA -0.745 55.393 56.100 0.064 0.000 0.883 140 R CB 0.994 31.337 30.300 0.071 0.000 1.171 140 R HN -0.018 nan 8.270 nan 0.000 0.450 141 L N 4.032 125.284 121.223 0.048 0.000 2.418 141 L HA 0.111 4.453 4.340 0.005 0.000 0.274 141 L C 0.757 177.734 176.870 0.178 0.000 1.135 141 L CA 0.112 54.983 54.840 0.051 0.000 0.870 141 L CB 1.020 42.990 42.059 -0.149 0.000 1.154 141 L HN 0.832 nan 8.230 nan 0.000 0.462 142 E N 1.598 121.931 120.200 0.222 0.000 2.175 142 E HA 0.136 4.489 4.350 0.005 0.000 0.193 142 E C -0.141 176.656 176.600 0.329 0.000 0.962 142 E CA 0.545 57.087 56.400 0.236 0.000 0.981 142 E CB 0.631 30.414 29.700 0.138 0.000 1.093 142 E HN 0.554 nan 8.360 nan 0.000 0.483 143 T N 1.139 115.874 114.554 0.302 0.000 2.829 143 T HA 0.438 4.790 4.350 0.005 0.000 0.280 143 T C -0.898 174.027 174.700 0.376 0.000 0.999 143 T CA -0.626 61.636 62.100 0.272 0.000 0.983 143 T CB 1.257 70.179 68.868 0.090 0.000 0.968 143 T HN 0.149 nan 8.240 nan 0.000 0.446 144 L N 4.674 126.133 121.223 0.392 0.000 2.367 144 L HA 0.279 4.622 4.340 0.005 0.000 0.275 144 L C 0.560 177.403 176.870 -0.044 0.000 1.129 144 L CA 0.190 54.924 54.840 -0.177 0.000 0.839 144 L CB -0.002 41.807 42.059 -0.417 0.000 1.133 144 L HN 0.586 nan 8.230 nan 0.000 0.453 145 I N 4.642 125.118 120.570 -0.157 0.000 2.947 145 I HA 0.230 4.403 4.170 0.005 0.000 0.263 145 I C 0.013 176.057 176.117 -0.122 0.000 1.130 145 I CA 0.483 61.746 61.300 -0.061 0.000 1.448 145 I CB -0.381 37.606 38.000 -0.023 0.000 1.222 145 I HN 0.533 nan 8.210 nan 0.000 0.453 146 L N 0.529 121.628 121.223 -0.205 0.000 2.611 146 L HA 0.532 4.875 4.340 0.005 0.000 0.260 146 L C -1.659 175.081 176.870 -0.217 0.000 0.924 146 L CA -0.301 54.438 54.840 -0.168 0.000 0.901 146 L CB 2.264 44.260 42.059 -0.106 0.000 1.369 146 L HN 0.019 nan 8.230 nan 0.000 0.415 147 L N 4.500 125.607 121.223 -0.193 0.000 2.365 147 L HA 0.767 5.110 4.340 0.005 0.000 0.273 147 L C -1.068 175.702 176.870 -0.166 0.000 1.000 147 L CA -0.380 54.358 54.840 -0.170 0.000 0.819 147 L CB 1.529 43.480 42.059 -0.181 0.000 1.284 147 L HN 0.775 nan 8.230 nan 0.000 0.418 148 R N 3.370 123.776 120.500 -0.157 0.000 2.686 148 R HA 0.750 5.093 4.340 0.005 0.000 0.283 148 R C -1.203 174.867 176.300 -0.384 0.000 0.978 148 R CA -0.795 55.072 56.100 -0.388 0.000 0.897 148 R CB 2.166 32.110 30.300 -0.593 0.000 1.192 148 R HN 0.723 nan 8.270 nan 0.000 0.457 149 A N 3.163 125.657 122.820 -0.543 0.000 2.274 149 A HA 0.652 4.975 4.320 0.005 0.000 0.309 149 A C -1.077 176.161 177.584 -0.577 0.000 1.226 149 A CA -0.292 51.531 52.037 -0.358 0.000 0.853 149 A CB 0.179 19.031 19.000 -0.246 0.000 1.146 149 A HN 0.527 nan 8.150 nan 0.000 0.518 150 F N 1.202 121.073 119.950 -0.132 0.000 2.495 150 F HA 0.468 4.999 4.527 0.006 0.000 0.327 150 F C 1.260 177.019 175.800 -0.069 0.000 1.103 150 F CA -0.279 57.654 58.000 -0.111 0.000 0.949 150 F CB 2.172 41.117 39.000 -0.091 0.000 1.142 150 F HN 0.669 nan 8.300 nan 0.000 0.457 151 T N -1.870 112.743 114.554 0.098 0.000 2.813 151 T HA 0.088 4.441 4.350 0.005 0.000 0.297 151 T C 1.130 175.883 174.700 0.088 0.000 1.036 151 T CA -0.453 61.690 62.100 0.072 0.000 1.044 151 T CB 0.979 69.874 68.868 0.045 0.000 0.993 151 T HN 0.837 nan 8.240 nan 0.000 0.535 152 E N 0.350 120.582 120.200 0.053 0.000 2.130 152 E HA -0.211 4.141 4.350 0.005 0.000 0.196 152 E C 1.758 178.376 176.600 0.031 0.000 0.998 152 E CA 1.396 57.817 56.400 0.035 0.000 0.806 152 E CB -0.002 29.712 29.700 0.023 0.000 0.738 152 E HN 0.730 nan 8.360 nan 0.000 0.459 153 E N -1.209 119.013 120.200 0.037 0.000 2.418 153 E HA -0.048 4.305 4.350 0.005 0.000 0.197 153 E C 1.228 177.857 176.600 0.048 0.000 1.026 153 E CA 0.773 57.194 56.400 0.034 0.000 0.862 153 E CB 0.545 30.264 29.700 0.032 0.000 0.799 153 E HN 0.473 nan 8.360 nan 0.000 0.518 154 G N 1.028 109.877 108.800 0.081 0.000 2.163 154 G HA2 -0.211 3.751 3.960 0.005 0.000 0.213 154 G HA3 -0.211 3.751 3.960 0.005 0.000 0.213 154 G C 0.358 175.381 174.900 0.204 0.000 0.991 154 G CA -0.021 45.157 45.100 0.131 0.000 0.653 154 G HN 0.487 nan 8.290 nan 0.000 0.518 155 A N 0.120 123.014 122.820 0.125 0.000 2.354 155 A HA 0.738 5.061 4.320 0.005 0.000 0.269 155 A C 0.530 178.073 177.584 -0.067 0.000 1.109 155 A CA -0.207 51.868 52.037 0.063 0.000 0.800 155 A CB 0.337 19.363 19.000 0.043 0.000 1.045 155 A HN 0.750 nan 8.150 nan 0.000 0.489 156 I N 2.472 122.910 120.570 -0.220 0.000 2.416 156 I HA 0.205 4.378 4.170 0.005 0.000 0.288 156 I C 0.947 176.747 176.117 -0.529 0.000 1.051 156 I CA 0.055 60.952 61.300 -0.672 0.000 1.375 156 I CB 1.303 38.752 38.000 -0.917 0.000 1.407 156 I HN 0.544 nan 8.210 nan 0.000 0.516 157 V N 2.197 121.759 119.914 -0.588 0.000 3.398 157 V HA 0.640 4.763 4.120 0.005 0.000 0.298 157 V C 0.417 176.331 176.094 -0.300 0.000 1.496 157 V CA 0.101 62.241 62.300 -0.266 0.000 1.044 157 V CB 0.114 31.876 31.823 -0.101 0.000 0.880 157 V HN 0.794 nan 8.190 nan 0.000 0.443 158 G N -0.328 108.068 108.800 -0.673 0.000 2.673 158 G HA2 0.645 4.607 3.960 0.005 0.000 0.292 158 G HA3 0.645 4.607 3.960 0.005 0.000 0.292 158 G C -2.001 172.586 174.900 -0.521 0.000 1.450 158 G CA -0.331 44.535 45.100 -0.391 0.000 0.837 158 G HN 0.279 nan 8.290 nan 0.000 0.505 159 E N -0.212 119.881 120.200 -0.179 0.000 2.363 159 E HA 0.547 4.900 4.350 0.005 0.000 0.281 159 E C -1.539 175.038 176.600 -0.040 0.000 0.953 159 E CA -0.703 55.616 56.400 -0.136 0.000 0.778 159 E CB 2.347 32.065 29.700 0.030 0.000 1.220 159 E HN 0.432 nan 8.360 nan 0.000 0.431 160 I N 2.889 123.412 120.570 -0.078 0.000 2.436 160 I HA 0.425 4.598 4.170 0.005 0.000 0.289 160 I C -0.690 175.376 176.117 -0.085 0.000 1.010 160 I CA -0.476 60.782 61.300 -0.071 0.000 1.098 160 I CB 1.923 39.864 38.000 -0.097 0.000 1.266 160 I HN 0.515 nan 8.210 nan 0.000 0.434 161 S N 6.054 121.719 115.700 -0.058 0.000 2.564 161 S HA 0.667 5.139 4.470 0.005 0.000 0.274 161 S C -3.036 171.540 174.600 -0.040 0.000 1.124 161 S CA -1.623 56.544 58.200 -0.055 0.000 0.869 161 S CB 2.148 65.336 63.200 -0.019 0.000 1.105 161 S HN 0.253 nan 8.310 nan 0.000 0.472 162 P HA 0.187 nan 4.420 nan 0.000 0.271 162 P C -0.329 176.992 177.300 0.034 0.000 1.216 162 P CA -0.397 62.727 63.100 0.040 0.000 0.776 162 P CB 0.342 32.111 31.700 0.115 0.000 0.881 163 L N 5.140 126.388 121.223 0.040 0.000 2.525 163 L HA -0.003 4.340 4.340 0.005 0.000 0.278 163 L C -0.577 176.313 176.870 0.032 0.000 1.218 163 L CA -1.121 53.736 54.840 0.030 0.000 0.878 163 L CB -0.031 42.047 42.059 0.030 0.000 1.127 163 L HN 0.321 nan 8.230 nan 0.000 0.492 164 P HA -0.126 nan 4.420 nan 0.000 0.225 164 P C 1.233 178.545 177.300 0.021 0.000 1.148 164 P CA 0.888 63.999 63.100 0.019 0.000 0.779 164 P CB 0.153 31.859 31.700 0.010 0.000 0.780 165 S N 0.022 115.736 115.700 0.022 0.000 2.555 165 S HA -0.054 4.419 4.470 0.005 0.000 0.230 165 S C 1.120 175.737 174.600 0.028 0.000 0.978 165 S CA 0.019 58.232 58.200 0.022 0.000 0.934 165 S CB -1.419 61.793 63.200 0.019 0.000 0.766 165 S HN 0.116 nan 8.310 nan 0.000 0.533 166 L N 0.027 121.273 121.223 0.038 0.000 3.713 166 L HA -0.113 4.230 4.340 0.005 0.000 0.499 166 L C -1.833 175.062 176.870 0.041 0.000 1.281 166 L CA -0.300 54.568 54.840 0.046 0.000 0.796 166 L CB -1.764 40.319 42.059 0.039 0.000 1.535 166 L HN 0.284 nan 8.230 nan 0.000 0.851 167 P HA 0.058 nan 4.420 nan 0.000 0.230 167 P C 1.013 178.335 177.300 0.036 0.000 1.158 167 P CA 1.429 64.553 63.100 0.041 0.000 0.769 167 P CB 0.282 32.011 31.700 0.048 0.000 0.807 168 G N 0.625 109.445 108.800 0.034 0.000 2.785 168 G HA2 -0.030 3.933 3.960 0.005 0.000 0.686 168 G HA3 -0.030 3.933 3.960 0.005 0.000 0.686 168 G C -0.837 174.088 174.900 0.041 0.000 1.155 168 G CA -0.521 44.565 45.100 -0.023 0.000 0.760 168 G HN 0.598 nan 8.290 nan 0.000 0.624 169 H N -1.052 118.058 119.070 0.067 0.000 2.946 169 H HA 0.863 5.422 4.556 0.005 0.000 0.365 169 H C 0.270 175.661 175.328 0.105 0.000 1.197 169 H CA -0.253 55.842 56.048 0.077 0.000 1.131 169 H CB 1.721 31.528 29.762 0.075 0.000 1.849 169 H HN 1.092 nan 8.280 nan 0.000 0.555 170 T N -2.538 112.195 114.554 0.299 0.000 2.936 170 T HA 0.525 4.877 4.350 0.005 0.000 0.282 170 T C 1.450 176.368 174.700 0.362 0.000 1.003 170 T CA -0.251 61.995 62.100 0.242 0.000 1.005 170 T CB 1.524 70.477 68.868 0.143 0.000 1.097 170 T HN 0.767 nan 8.240 nan 0.000 0.532 171 A N 0.345 123.347 122.820 0.303 0.000 1.940 171 A HA -0.070 4.253 4.320 0.005 0.000 0.219 171 A C 2.277 180.018 177.584 0.262 0.000 1.176 171 A CA 1.257 53.504 52.037 0.350 0.000 0.631 171 A CB -0.908 18.072 19.000 -0.033 0.000 0.814 171 A HN 0.866 nan 8.150 nan 0.000 0.446 172 E N 0.543 120.834 120.200 0.150 0.000 2.077 172 E HA -0.169 4.183 4.350 0.005 0.000 0.193 172 E C 1.526 178.200 176.600 0.124 0.000 0.989 172 E CA 1.265 57.732 56.400 0.111 0.000 0.800 172 E CB -0.433 29.307 29.700 0.067 0.000 0.746 172 E HN 0.591 nan 8.360 nan 0.000 0.452 173 D N 0.315 120.798 120.400 0.138 0.000 2.123 173 D HA -0.129 4.513 4.640 0.005 0.000 0.196 173 D C 2.130 178.471 176.300 0.069 0.000 0.992 173 D CA 0.865 54.924 54.000 0.097 0.000 0.833 173 D CB -0.182 40.686 40.800 0.113 0.000 0.954 173 D HN 0.039 nan 8.370 nan 0.000 0.455 174 V N 1.208 121.192 119.914 0.117 0.000 2.307 174 V HA -0.220 3.903 4.120 0.005 0.000 0.245 174 V C 2.388 178.568 176.094 0.143 0.000 1.045 174 V CA 1.547 63.898 62.300 0.084 0.000 1.024 174 V CB -0.322 31.597 31.823 0.160 0.000 0.651 174 V HN 0.163 nan 8.190 nan 0.000 0.449 175 K N 0.083 120.615 120.400 0.220 0.000 2.057 175 K HA -0.163 4.160 4.320 0.005 0.000 0.207 175 K C 2.073 178.736 176.600 0.105 0.000 1.049 175 K CA 1.578 57.971 56.287 0.175 0.000 0.931 175 K CB -0.330 32.265 32.500 0.158 0.000 0.714 175 K HN 0.406 nan 8.250 nan 0.000 0.440 176 N N 1.160 119.911 118.700 0.085 0.000 2.069 176 N HA -0.164 4.578 4.740 0.005 0.000 0.191 176 N C 1.743 177.279 175.510 0.044 0.000 1.031 176 N CA 1.581 54.666 53.050 0.058 0.000 0.852 176 N CB -0.468 38.049 38.487 0.050 0.000 1.018 176 N HN 0.197 nan 8.380 nan 0.000 0.423 177 A N 0.585 123.425 122.820 0.033 0.000 1.933 177 A HA -0.063 4.259 4.320 0.005 0.000 0.218 177 A C 2.525 180.118 177.584 0.016 0.000 1.175 177 A CA 1.223 53.267 52.037 0.011 0.000 0.628 177 A CB -0.773 18.214 19.000 -0.022 0.000 0.814 177 A HN 0.112 nan 8.150 nan 0.000 0.444 178 V N -0.106 119.828 119.914 0.032 0.000 2.295 178 V HA -0.190 3.933 4.120 0.005 0.000 0.246 178 V C 2.824 178.945 176.094 0.045 0.000 1.049 178 V CA 2.036 64.359 62.300 0.039 0.000 1.024 178 V CB -1.368 30.498 31.823 0.071 0.000 0.648 178 V HN 0.613 nan 8.190 nan 0.000 0.447 179 G N -0.593 108.240 108.800 0.054 0.000 2.422 179 G HA2 -0.202 3.761 3.960 0.005 0.000 0.218 179 G HA3 -0.202 3.761 3.960 0.005 0.000 0.218 179 G C 1.674 176.601 174.900 0.046 0.000 1.146 179 G CA 1.196 46.328 45.100 0.053 0.000 0.769 179 G HN 0.384 nan 8.290 nan 0.000 0.547 180 V N 0.506 120.443 119.914 0.038 0.000 2.358 180 V HA -0.095 4.028 4.120 0.005 0.000 0.246 180 V C 2.651 178.764 176.094 0.032 0.000 1.047 180 V CA 1.583 63.903 62.300 0.034 0.000 1.035 180 V CB -0.251 31.587 31.823 0.024 0.000 0.658 180 V HN 0.372 nan 8.190 nan 0.000 0.452 181 L N -0.070 121.168 121.223 0.024 0.000 2.056 181 L HA -0.100 4.243 4.340 0.005 0.000 0.207 181 L C 2.137 179.025 176.870 0.031 0.000 1.078 181 L CA 1.864 56.716 54.840 0.019 0.000 0.749 181 L CB -0.491 41.568 42.059 0.000 0.000 0.901 181 L HN 0.216 nan 8.230 nan 0.000 0.433 182 I N -0.422 120.170 120.570 0.037 0.000 2.179 182 I HA -0.232 3.941 4.170 0.005 0.000 0.242 182 I C 2.507 178.661 176.117 0.062 0.000 1.088 182 I CA 1.331 62.657 61.300 0.045 0.000 1.357 182 I CB -1.163 36.864 38.000 0.046 0.000 1.051 182 I HN 0.433 nan 8.210 nan 0.000 0.409 183 G N 0.553 109.395 108.800 0.069 0.000 2.476 183 G HA2 -0.240 3.723 3.960 0.005 0.000 0.218 183 G HA3 -0.240 3.723 3.960 0.005 0.000 0.218 183 G C 1.703 176.682 174.900 0.133 0.000 1.164 183 G CA 0.970 46.127 45.100 0.096 0.000 0.768 183 G HN 0.512 nan 8.290 nan 0.000 0.560 184 G N 0.584 109.443 108.800 0.098 0.000 2.408 184 G HA2 -0.080 3.882 3.960 0.005 0.000 0.217 184 G HA3 -0.080 3.882 3.960 0.005 0.000 0.217 184 G C 1.808 176.784 174.900 0.127 0.000 1.150 184 G CA 0.676 45.834 45.100 0.097 0.000 0.776 184 G HN 0.430 nan 8.290 nan 0.000 0.542 185 L N 0.016 121.295 121.223 0.094 0.000 2.156 185 L HA 0.039 4.382 4.340 0.005 0.000 0.208 185 L C 2.730 179.665 176.870 0.108 0.000 1.095 185 L CA 0.813 55.705 54.840 0.087 0.000 0.770 185 L CB -0.291 41.796 42.059 0.047 0.000 0.914 185 L HN 0.253 nan 8.230 nan 0.000 0.439 186 E N -0.604 119.662 120.200 0.109 0.000 2.268 186 E HA -0.243 4.110 4.350 0.005 0.000 0.195 186 E C 1.846 178.514 176.600 0.113 0.000 0.995 186 E CA 0.625 57.078 56.400 0.089 0.000 0.836 186 E CB -0.131 29.608 29.700 0.065 0.000 0.763 186 E HN 0.546 nan 8.360 nan 0.000 0.491 187 W N 2.148 123.454 121.300 0.010 0.000 2.318 187 W HA -0.169 4.491 4.660 -0.000 0.000 0.313 187 W C 0.716 177.240 176.519 0.009 0.000 1.221 187 W CA 1.256 58.606 57.345 0.009 0.000 1.266 187 W CB -0.137 29.329 29.460 0.010 0.000 1.150 187 W HN 0.006 nan 8.180 nan 0.000 0.496 188 N N 1.651 120.503 118.700 0.253 0.000 2.375 188 N HA -0.026 4.717 4.740 0.005 0.000 0.220 188 N C -0.539 175.004 175.510 0.055 0.000 1.170 188 N CA 0.824 53.964 53.050 0.150 0.000 0.833 188 N CB -0.775 37.812 38.487 0.168 0.000 1.069 188 N HN 0.058 nan 8.380 nan 0.000 0.479 189 D N -0.686 119.722 120.400 0.012 0.000 2.870 189 D HA -0.198 4.445 4.640 0.005 0.000 0.228 189 D C -0.654 175.655 176.300 0.015 0.000 1.147 189 D CA 0.743 54.739 54.000 -0.007 0.000 0.757 189 D CB -1.897 38.889 40.800 -0.023 0.000 1.091 189 D HN 0.485 nan 8.370 nan 0.000 0.429 190 N N -0.212 118.508 118.700 0.033 0.000 2.525 190 N HA 0.309 5.052 4.740 0.005 0.000 0.271 190 N C -0.179 175.347 175.510 0.026 0.000 1.194 190 N CA 0.243 53.311 53.050 0.031 0.000 0.964 190 N CB 0.766 39.276 38.487 0.039 0.000 1.126 190 N HN -0.137 nan 8.380 nan 0.000 0.452 191 T N 1.201 115.768 114.554 0.022 0.000 2.767 191 T HA 0.400 4.752 4.350 0.005 0.000 0.284 191 T C -0.373 174.342 174.700 0.025 0.000 0.973 191 T CA -0.601 61.511 62.100 0.020 0.000 0.996 191 T CB 0.717 69.594 68.868 0.016 0.000 0.927 191 T HN 0.073 nan 8.240 nan 0.000 0.456 192 V N 5.219 125.149 119.914 0.028 0.000 2.495 192 V HA 0.650 4.773 4.120 0.005 0.000 0.298 192 V C 0.161 176.275 176.094 0.033 0.000 1.031 192 V CA -1.101 61.217 62.300 0.031 0.000 0.871 192 V CB 1.485 33.327 31.823 0.032 0.000 0.988 192 V HN 0.883 nan 8.190 nan 0.000 0.432 193 R N 3.131 123.653 120.500 0.036 0.000 2.912 193 R HA 0.948 5.291 4.340 0.005 0.000 0.262 193 R C -1.154 175.175 176.300 0.049 0.000 1.057 193 R CA -0.815 55.309 56.100 0.039 0.000 0.981 193 R CB 2.222 32.541 30.300 0.032 0.000 1.201 193 R HN 0.544 nan 8.270 nan 0.000 0.484 194 V N -1.471 118.476 119.914 0.055 0.000 2.769 194 V HA 0.583 4.706 4.120 0.005 0.000 0.312 194 V C 0.300 176.435 176.094 0.068 0.000 1.061 194 V CA -0.836 61.506 62.300 0.070 0.000 0.931 194 V CB 1.644 33.520 31.823 0.088 0.000 1.010 194 V HN 1.035 nan 8.190 nan 0.000 0.433 195 S N 1.298 117.045 115.700 0.078 0.000 2.608 195 S HA 0.199 4.672 4.470 0.005 0.000 0.261 195 S C 0.929 175.575 174.600 0.077 0.000 1.314 195 S CA 0.593 58.834 58.200 0.068 0.000 0.992 195 S CB 0.792 64.037 63.200 0.075 0.000 0.935 195 S HN 1.009 nan 8.310 nan 0.000 0.564 196 E N 0.471 120.706 120.200 0.058 0.000 2.153 196 E HA -0.143 4.210 4.350 0.005 0.000 0.194 196 E C 1.591 178.239 176.600 0.079 0.000 0.988 196 E CA 1.587 58.018 56.400 0.051 0.000 0.811 196 E CB -0.499 29.217 29.700 0.027 0.000 0.746 196 E HN 0.852 nan 8.360 nan 0.000 0.466 197 T N 1.376 115.995 114.554 0.107 0.000 2.746 197 T HA -0.126 4.227 4.350 0.005 0.000 0.267 197 T C 1.943 176.754 174.700 0.184 0.000 1.039 197 T CA 0.897 63.082 62.100 0.143 0.000 1.142 197 T CB -0.165 68.829 68.868 0.209 0.000 0.866 197 T HN 0.153 nan 8.240 nan 0.000 0.444 198 L N 0.721 122.088 121.223 0.240 0.000 2.083 198 L HA -0.134 4.209 4.340 0.005 0.000 0.209 198 L C 2.938 179.951 176.870 0.238 0.000 1.083 198 L CA 1.303 56.314 54.840 0.285 0.000 0.752 198 L CB -0.553 41.648 42.059 0.237 0.000 0.899 198 L HN 0.324 nan 8.230 nan 0.000 0.433 199 Q N -0.700 119.199 119.800 0.165 0.000 2.084 199 Q HA -0.223 4.120 4.340 0.005 0.000 0.202 199 Q C 2.338 178.437 176.000 0.163 0.000 0.978 199 Q CA 1.157 57.046 55.803 0.143 0.000 0.844 199 Q CB -0.176 28.609 28.738 0.078 0.000 0.898 199 Q HN 0.369 nan 8.270 nan 0.000 0.426 200 R N 0.266 120.845 120.500 0.131 0.000 2.070 200 R HA -0.167 4.176 4.340 0.005 0.000 0.233 200 R C 2.160 178.541 176.300 0.134 0.000 1.137 200 R CA 1.373 57.550 56.100 0.127 0.000 0.945 200 R CB -0.421 29.922 30.300 0.072 0.000 0.845 200 R HN 0.231 nan 8.270 nan 0.000 0.430 201 F N 1.206 121.108 119.950 -0.081 0.000 2.091 201 F HA -0.259 4.271 4.527 0.005 0.000 0.299 201 F C 2.239 178.032 175.800 -0.011 0.000 1.103 201 F CA 1.884 59.787 58.000 -0.162 0.000 1.228 201 F CB -0.553 38.216 39.000 -0.384 0.000 0.984 201 F HN 0.140 nan 8.300 nan 0.000 0.477 202 A N 0.751 123.665 122.820 0.157 0.000 1.883 202 A HA -0.262 4.061 4.320 0.005 0.000 0.217 202 A C 2.340 179.941 177.584 0.028 0.000 1.186 202 A CA 1.599 53.687 52.037 0.086 0.000 0.624 202 A CB -1.827 17.285 19.000 0.185 0.000 0.822 202 A HN 0.802 nan 8.150 nan 0.000 0.444 203 W N 0.757 122.017 121.300 -0.067 0.000 2.378 203 W HA -0.146 4.517 4.660 0.004 0.000 0.313 203 W C 2.080 178.535 176.519 -0.106 0.000 1.197 203 W CA 1.743 59.048 57.345 -0.066 0.000 1.304 203 W CB -0.245 29.193 29.460 -0.038 0.000 1.148 203 W HN 0.254 nan 8.180 nan 0.000 0.494 204 R N 0.404 120.875 120.500 -0.048 0.000 2.189 204 R HA -0.073 4.270 4.340 0.005 0.000 0.223 204 R C 2.126 178.252 176.300 -0.290 0.000 1.092 204 R CA 1.366 57.366 56.100 -0.167 0.000 0.989 204 R CB -0.815 29.450 30.300 -0.058 0.000 0.876 204 R HN 0.140 nan 8.270 nan 0.000 0.457 205 S N 0.777 116.251 115.700 -0.376 0.000 2.414 205 S HA -0.055 4.418 4.470 0.005 0.000 0.227 205 S C 1.626 176.054 174.600 -0.287 0.000 1.022 205 S CA 1.174 59.140 58.200 -0.390 0.000 0.958 205 S CB 0.091 62.953 63.200 -0.563 0.000 0.797 205 S HN 0.424 nan 8.310 nan 0.000 0.493 206 S N 1.208 116.722 115.700 -0.309 0.000 2.622 206 S HA 0.268 4.741 4.470 0.005 0.000 0.236 206 S C 0.223 174.596 174.600 -0.379 0.000 0.956 206 S CA -0.637 57.390 58.200 -0.288 0.000 0.971 206 S CB -0.146 62.911 63.200 -0.239 0.000 0.782 206 S HN 0.138 nan 8.310 nan 0.000 0.468 207 N N 0.000 118.461 118.700 -0.399 0.000 1.763 207 N HA 0.000 4.743 4.740 0.005 0.000 0.220 207 N CA 0.000 52.819 53.050 -0.384 0.000 0.885 207 N CB 0.000 38.287 38.487 -0.333 0.000 1.341 207 N HN 0.000 nan 8.380 nan 0.000 0.667