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 1jx7_1_E DATA FIRST_RESID 802 DATA SEQUENCE QKIVIVANGA PYGSESLFNS LRLAIALREQ ESNLDLRLFL XSDAVTAGLR DATA SEQUENCE GQKPGEGYNI QQXLEILTAQ NVPVKLCKTC TDGRGISTLP LIDGVEIGTL DATA SEQUENCE VELAQWTLSA DKVLTF 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 802 Q HA 0.000 nan 4.340 nan 0.000 0.214 802 Q C 0.000 175.972 176.000 -0.047 0.000 1.003 802 Q CA 0.000 55.783 55.803 -0.033 0.000 1.022 802 Q CB 0.000 28.721 28.738 -0.029 0.000 1.108 803 K N 4.050 124.420 120.400 -0.049 0.000 2.316 803 K HA 0.623 4.943 4.320 0.000 0.000 0.267 803 K C -0.829 175.735 176.600 -0.060 0.000 1.025 803 K CA -0.015 56.229 56.287 -0.072 0.000 0.896 803 K CB 1.205 33.659 32.500 -0.076 0.000 1.124 803 K HN 0.549 nan 8.250 nan 0.000 0.451 804 I N 2.972 123.500 120.570 -0.071 0.000 2.433 804 I HA 0.400 4.571 4.170 0.000 0.000 0.292 804 I C -0.724 175.366 176.117 -0.046 0.000 1.001 804 I CA -1.343 59.932 61.300 -0.041 0.000 1.119 804 I CB 1.931 39.915 38.000 -0.027 0.000 1.289 804 I HN 0.156 nan 8.210 nan 0.000 0.438 805 V N 7.071 126.991 119.914 0.010 0.000 2.555 805 V HA 0.514 4.634 4.120 0.000 0.000 0.302 805 V C -0.148 176.015 176.094 0.115 0.000 1.038 805 V CA -0.530 61.811 62.300 0.069 0.000 0.887 805 V CB 2.270 34.183 31.823 0.151 0.000 0.991 805 V HN 0.467 nan 8.190 nan 0.000 0.434 806 I N 4.230 124.889 120.570 0.149 0.000 2.433 806 I HA 0.539 4.709 4.170 0.000 0.000 0.292 806 I C -0.915 175.332 176.117 0.217 0.000 1.001 806 I CA -0.840 60.555 61.300 0.158 0.000 1.119 806 I CB 2.178 40.225 38.000 0.079 0.000 1.289 806 I HN 0.278 nan 8.210 nan 0.000 0.438 807 V N 5.425 125.469 119.914 0.218 0.000 2.376 807 V HA 0.609 4.729 4.120 0.000 0.000 0.287 807 V C 0.241 176.460 176.094 0.208 0.000 1.015 807 V CA -0.587 61.846 62.300 0.221 0.000 0.834 807 V CB 1.341 33.263 31.823 0.165 0.000 1.001 807 V HN 0.813 nan 8.190 nan 0.000 0.428 808 A N 3.392 126.318 122.820 0.176 0.000 2.306 808 A HA 0.734 5.054 4.320 0.000 0.000 0.314 808 A C 0.458 178.120 177.584 0.130 0.000 1.164 808 A CA -0.370 51.754 52.037 0.145 0.000 0.822 808 A CB 0.811 19.854 19.000 0.071 0.000 1.130 808 A HN 0.762 nan 8.150 nan 0.000 0.496 809 N N 0.299 119.070 118.700 0.118 0.000 2.297 809 N HA 0.180 4.920 4.740 0.000 0.000 0.208 809 N C 0.770 176.326 175.510 0.076 0.000 1.176 809 N CA 0.758 53.863 53.050 0.092 0.000 0.882 809 N CB 0.610 39.145 38.487 0.081 0.000 1.134 809 N HN 0.793 nan 8.380 nan 0.000 0.489 810 G N -0.104 108.745 108.800 0.081 0.000 2.503 810 G HA2 0.533 4.493 3.960 0.000 0.000 0.257 810 G HA3 0.533 4.493 3.960 0.000 0.000 0.257 810 G C -0.216 174.719 174.900 0.059 0.000 1.214 810 G CA -0.218 44.924 45.100 0.071 0.000 0.839 810 G HN 0.257 nan 8.290 nan 0.000 0.559 811 A N 2.705 125.563 122.820 0.062 0.000 2.462 811 A HA 0.547 4.867 4.320 0.000 0.000 0.243 811 A C -2.002 175.616 177.584 0.057 0.000 1.076 811 A CA -0.913 51.162 52.037 0.063 0.000 0.773 811 A CB 0.064 19.108 19.000 0.074 0.000 1.010 811 A HN 0.493 nan 8.150 nan 0.000 0.493 812 P HA 0.189 nan 4.420 nan 0.000 0.264 812 P C -0.353 176.973 177.300 0.043 0.000 1.193 812 P CA 0.771 63.822 63.100 -0.082 0.000 0.763 812 P CB -0.069 31.607 31.700 -0.041 0.000 0.810 813 Y N 0.915 121.326 120.300 0.186 0.000 4.138 813 Y HA -0.316 4.235 4.550 0.000 0.000 0.347 813 Y C 2.121 178.071 175.900 0.083 0.000 1.116 813 Y CA 1.838 60.005 58.100 0.111 0.000 2.132 813 Y CB -2.621 35.834 38.460 -0.008 0.000 0.967 813 Y HN 0.504 nan 8.280 nan 0.000 0.470 814 G N -0.447 108.471 108.800 0.197 0.000 2.442 814 G HA2 0.141 4.101 3.960 0.000 0.000 0.219 814 G HA3 0.141 4.101 3.960 0.000 0.000 0.219 814 G C 0.656 175.631 174.900 0.127 0.000 1.141 814 G CA 1.307 46.489 45.100 0.136 0.000 0.763 814 G HN 0.821 nan 8.290 nan 0.000 0.554 815 S N -2.026 113.759 115.700 0.143 0.000 2.651 815 S HA 0.443 4.913 4.470 0.000 0.000 0.279 815 S C 0.217 174.934 174.600 0.195 0.000 1.148 815 S CA -0.587 57.701 58.200 0.146 0.000 0.837 815 S CB 1.929 65.198 63.200 0.114 0.000 1.138 815 S HN 0.154 nan 8.310 nan 0.000 0.478 816 E N 0.724 121.049 120.200 0.208 0.000 2.347 816 E HA -0.071 4.279 4.350 0.000 0.000 0.196 816 E C 1.754 178.464 176.600 0.184 0.000 1.008 816 E CA 0.728 57.291 56.400 0.273 0.000 0.852 816 E CB -0.105 29.757 29.700 0.270 0.000 0.783 816 E HN 0.562 nan 8.360 nan 0.000 0.505 817 S N 1.457 117.245 115.700 0.147 0.000 2.404 817 S HA -0.226 4.244 4.470 0.000 0.000 0.230 817 S C 1.884 176.526 174.600 0.070 0.000 1.046 817 S CA 1.218 59.504 58.200 0.143 0.000 1.135 817 S CB -0.322 62.965 63.200 0.145 0.000 1.056 817 S HN 0.363 nan 8.310 nan 0.000 0.426 818 L N -0.037 121.213 121.223 0.045 0.000 2.079 818 L HA -0.105 4.235 4.340 0.000 0.000 0.210 818 L C 2.318 179.117 176.870 -0.118 0.000 1.081 818 L CA 2.245 57.068 54.840 -0.030 0.000 0.752 818 L CB -0.718 41.328 42.059 -0.022 0.000 0.896 818 L HN 0.543 nan 8.230 nan 0.000 0.433 819 F N 1.491 121.255 119.950 -0.310 0.000 2.171 819 F HA -0.238 4.289 4.527 0.000 0.000 0.300 819 F C 2.332 177.895 175.800 -0.394 0.000 1.090 819 F CA 1.682 59.362 58.000 -0.532 0.000 1.293 819 F CB -0.546 37.907 39.000 -0.912 0.000 1.013 819 F HN 0.209 nan 8.300 nan 0.000 0.486 820 N N 0.372 118.770 118.700 -0.504 0.000 2.106 820 N HA -0.170 4.570 4.740 0.000 0.000 0.188 820 N C 2.261 177.341 175.510 -0.715 0.000 1.029 820 N CA 1.773 54.464 53.050 -0.598 0.000 0.848 820 N CB -0.840 37.500 38.487 -0.245 0.000 1.007 820 N HN 0.466 nan 8.380 nan 0.000 0.423 821 S N 1.679 116.873 115.700 -0.842 0.000 2.359 821 S HA -0.090 4.380 4.470 0.000 0.000 0.224 821 S C 2.187 176.460 174.600 -0.544 0.000 1.035 821 S CA 0.865 58.455 58.200 -1.018 0.000 1.018 821 S CB -0.886 61.873 63.200 -0.735 0.000 0.876 821 S HN 0.244 nan 8.310 nan 0.000 0.448 822 L N 0.956 121.945 121.223 -0.390 0.000 2.083 822 L HA -0.060 4.280 4.340 0.000 0.000 0.209 822 L C 3.140 179.836 176.870 -0.291 0.000 1.083 822 L CA 1.746 56.428 54.840 -0.263 0.000 0.752 822 L CB -0.503 41.450 42.059 -0.178 0.000 0.899 822 L HN 0.389 nan 8.230 nan 0.000 0.433 823 R N 0.438 120.674 120.500 -0.439 0.000 2.092 823 R HA -0.144 4.196 4.340 0.000 0.000 0.231 823 R C 2.346 178.460 176.300 -0.310 0.000 1.119 823 R CA 1.060 56.903 56.100 -0.429 0.000 0.970 823 R CB -0.143 29.717 30.300 -0.733 0.000 0.864 823 R HN 0.292 nan 8.270 nan 0.000 0.440 824 L N 0.034 121.050 121.223 -0.345 0.000 2.027 824 L HA -0.064 4.276 4.340 0.000 0.000 0.206 824 L C 2.333 179.099 176.870 -0.174 0.000 1.074 824 L CA 1.588 56.284 54.840 -0.240 0.000 0.745 824 L CB -0.512 41.384 42.059 -0.272 0.000 0.898 824 L HN 0.368 nan 8.230 nan 0.000 0.433 825 A N 0.418 123.122 122.820 -0.194 0.000 1.917 825 A HA -0.261 4.059 4.320 0.000 0.000 0.219 825 A C 2.083 179.607 177.584 -0.100 0.000 1.182 825 A CA 2.139 54.099 52.037 -0.128 0.000 0.633 825 A CB -0.886 18.039 19.000 -0.125 0.000 0.819 825 A HN 0.541 nan 8.150 nan 0.000 0.448 826 I N -0.384 120.120 120.570 -0.110 0.000 2.226 826 I HA -0.263 3.907 4.170 0.000 0.000 0.245 826 I C 2.943 179.018 176.117 -0.069 0.000 1.100 826 I CA 0.994 62.246 61.300 -0.079 0.000 1.374 826 I CB -0.384 37.571 38.000 -0.075 0.000 1.057 826 I HN 0.357 nan 8.210 nan 0.000 0.413 827 A N 1.042 123.811 122.820 -0.084 0.000 1.933 827 A HA -0.149 4.171 4.320 0.000 0.000 0.218 827 A C 2.307 179.860 177.584 -0.052 0.000 1.175 827 A CA 1.396 53.394 52.037 -0.066 0.000 0.628 827 A CB -0.785 18.169 19.000 -0.076 0.000 0.814 827 A HN 0.364 nan 8.150 nan 0.000 0.444 828 L N -1.355 119.833 121.223 -0.057 0.000 2.017 828 L HA -0.155 4.185 4.340 0.000 0.000 0.208 828 L C 2.815 179.661 176.870 -0.040 0.000 1.073 828 L CA 1.205 56.018 54.840 -0.044 0.000 0.745 828 L CB -0.448 41.584 42.059 -0.045 0.000 0.894 828 L HN 0.218 nan 8.230 nan 0.000 0.432 829 R N 0.609 121.082 120.500 -0.045 0.000 2.152 829 R HA -0.129 4.211 4.340 0.000 0.000 0.232 829 R C 1.837 178.118 176.300 -0.032 0.000 1.117 829 R CA 1.196 57.272 56.100 -0.039 0.000 0.981 829 R CB -0.359 29.917 30.300 -0.041 0.000 0.870 829 R HN 0.524 nan 8.270 nan 0.000 0.451 830 E N -0.455 119.726 120.200 -0.032 0.000 2.481 830 E HA -0.050 4.300 4.350 0.000 0.000 0.195 830 E C 1.426 178.012 176.600 -0.023 0.000 1.047 830 E CA 0.180 56.565 56.400 -0.026 0.000 0.867 830 E CB 0.301 29.986 29.700 -0.025 0.000 0.858 830 E HN 0.227 nan 8.360 nan 0.000 0.513 831 Q N 0.123 119.908 119.800 -0.025 0.000 2.392 831 Q HA 0.135 4.475 4.340 0.000 0.000 0.219 831 Q C 0.171 176.159 176.000 -0.020 0.000 0.895 831 Q CA 0.463 56.253 55.803 -0.021 0.000 0.929 831 Q CB 1.059 29.784 28.738 -0.022 0.000 1.077 831 Q HN 0.151 nan 8.270 nan 0.000 0.532 832 E N 0.225 120.411 120.200 -0.023 0.000 2.343 832 E HA 0.169 4.520 4.350 0.000 0.000 0.260 832 E C 0.012 176.597 176.600 -0.025 0.000 0.908 832 E CA -0.098 56.288 56.400 -0.023 0.000 0.814 832 E CB 1.233 30.919 29.700 -0.025 0.000 1.302 832 E HN -0.099 nan 8.360 nan 0.000 0.408 833 S N 3.392 119.079 115.700 -0.022 0.000 2.365 833 S HA -0.155 4.315 4.470 0.000 0.000 0.225 833 S C 0.825 175.410 174.600 -0.025 0.000 1.039 833 S CA 1.679 59.866 58.200 -0.022 0.000 1.033 833 S CB -0.042 63.147 63.200 -0.018 0.000 0.887 833 S HN 0.503 nan 8.310 nan 0.000 0.447 834 N N 0.926 119.610 118.700 -0.026 0.000 2.635 834 N HA 0.305 5.045 4.740 0.000 0.000 0.307 834 N C -1.085 174.404 175.510 -0.036 0.000 1.433 834 N CA -0.232 52.800 53.050 -0.030 0.000 0.973 834 N CB 0.863 39.335 38.487 -0.025 0.000 1.304 834 N HN 0.299 nan 8.380 nan 0.000 0.507 835 L N 0.513 121.712 121.223 -0.040 0.000 2.281 835 L HA 0.321 4.661 4.340 0.000 0.000 0.285 835 L C 0.061 176.893 176.870 -0.063 0.000 1.074 835 L CA -0.396 54.416 54.840 -0.046 0.000 0.817 835 L CB 0.533 42.567 42.059 -0.043 0.000 1.168 835 L HN 0.092 nan 8.230 nan 0.000 0.434 836 D N 5.583 125.939 120.400 -0.073 0.000 2.429 836 D HA 0.053 4.694 4.640 0.000 0.000 0.253 836 D C -0.921 175.301 176.300 -0.130 0.000 1.294 836 D CA 0.106 54.042 54.000 -0.105 0.000 1.063 836 D CB 0.043 40.777 40.800 -0.109 0.000 1.096 836 D HN 0.468 nan 8.370 nan 0.000 0.516 837 L N 4.525 125.672 121.223 -0.128 0.000 2.296 837 L HA 0.484 4.825 4.340 0.000 0.000 0.286 837 L C -0.655 176.108 176.870 -0.178 0.000 1.023 837 L CA -0.498 54.267 54.840 -0.126 0.000 0.812 837 L CB 1.002 43.013 42.059 -0.081 0.000 1.223 837 L HN 0.300 nan 8.230 nan 0.000 0.421 838 R N 5.164 125.528 120.500 -0.227 0.000 2.621 838 R HA 0.596 4.937 4.340 0.000 0.000 0.292 838 R C -1.268 175.033 176.300 0.002 0.000 0.969 838 R CA -0.994 54.914 56.100 -0.320 0.000 0.887 838 R CB 2.696 32.352 30.300 -1.073 0.000 1.180 838 R HN 0.444 nan 8.270 nan 0.000 0.450 839 L N 3.137 124.459 121.223 0.166 0.000 2.325 839 L HA 0.533 4.873 4.340 0.000 0.000 0.278 839 L C -1.150 175.989 176.870 0.448 0.000 1.023 839 L CA -0.474 54.519 54.840 0.254 0.000 0.811 839 L CB 1.418 43.541 42.059 0.106 0.000 1.249 839 L HN 0.584 nan 8.230 nan 0.000 0.431 840 F N 4.069 124.170 119.950 0.253 0.000 2.579 840 F HA 0.470 4.997 4.527 0.000 0.000 0.325 840 F C -0.699 175.144 175.800 0.071 0.000 1.162 840 F CA -0.541 57.547 58.000 0.146 0.000 0.946 840 F CB 1.261 40.322 39.000 0.101 0.000 1.211 840 F HN 0.183 nan 8.300 nan 0.000 0.447 844 D N 2.023 122.451 120.400 0.048 0.000 2.182 844 D HA 0.103 4.743 4.640 0.000 0.000 0.201 844 D C 1.702 178.031 176.300 0.047 0.000 0.986 844 D CA 1.547 55.575 54.000 0.047 0.000 0.847 844 D CB -0.425 40.405 40.800 0.050 0.000 0.942 844 D HN 0.496 nan 8.370 nan 0.000 0.467 845 A N 0.167 123.017 122.820 0.049 0.000 2.172 845 A HA -0.050 4.270 4.320 0.000 0.000 0.216 845 A C 2.179 179.779 177.584 0.028 0.000 1.154 845 A CA 0.377 52.438 52.037 0.039 0.000 0.701 845 A CB -0.417 18.611 19.000 0.047 0.000 0.789 845 A HN 0.178 nan 8.150 nan 0.000 0.465 846 V N 0.717 120.648 119.914 0.028 0.000 2.913 846 V HA -0.156 3.964 4.120 0.000 0.000 0.260 846 V C 2.724 178.826 176.094 0.013 0.000 1.098 846 V CA 2.382 64.689 62.300 0.011 0.000 1.121 846 V CB -0.622 31.207 31.823 0.011 0.000 0.714 846 V HN 0.854 nan 8.190 nan 0.000 0.487 847 T N -2.759 111.812 114.554 0.030 0.000 3.118 847 T HA 0.101 4.451 4.350 0.000 0.000 0.260 847 T C 1.730 176.461 174.700 0.051 0.000 1.139 847 T CA 0.930 63.054 62.100 0.041 0.000 1.085 847 T CB -0.071 68.830 68.868 0.055 0.000 0.934 847 T HN 0.453 nan 8.240 nan 0.000 0.518 848 A N 1.385 124.227 122.820 0.037 0.000 2.015 848 A HA 0.312 4.632 4.320 0.000 0.000 0.219 848 A C 2.501 180.105 177.584 0.033 0.000 1.163 848 A CA 1.095 53.153 52.037 0.035 0.000 0.646 848 A CB -1.328 17.672 19.000 -0.001 0.000 0.806 848 A HN 0.615 nan 8.150 nan 0.000 0.448 849 G N -0.664 108.146 108.800 0.016 0.000 2.708 849 G HA2 0.191 4.151 3.960 0.000 0.000 0.210 849 G HA3 0.191 4.151 3.960 0.000 0.000 0.210 849 G C 0.541 175.453 174.900 0.020 0.000 1.141 849 G CA -0.194 44.910 45.100 0.008 0.000 0.788 849 G HN 0.434 nan 8.290 nan 0.000 0.531 850 L N 0.040 121.285 121.223 0.035 0.000 2.416 850 L HA 0.204 4.544 4.340 0.000 0.000 0.272 850 L C 1.941 178.836 176.870 0.040 0.000 1.161 850 L CA -0.462 54.400 54.840 0.037 0.000 0.845 850 L CB 1.048 43.134 42.059 0.046 0.000 1.119 850 L HN 0.148 nan 8.230 nan 0.000 0.464 851 R N 2.325 122.842 120.500 0.028 0.000 2.075 851 R HA -0.041 4.299 4.340 0.000 0.000 0.226 851 R C 1.563 177.880 176.300 0.027 0.000 1.114 851 R CA 1.103 57.219 56.100 0.026 0.000 0.972 851 R CB -0.172 30.138 30.300 0.017 0.000 0.869 851 R HN 0.878 nan 8.270 nan 0.000 0.437 852 G N 1.046 109.859 108.800 0.022 0.000 3.234 852 G HA2 -0.072 3.888 3.960 0.000 0.000 0.221 852 G HA3 -0.072 3.888 3.960 0.000 0.000 0.221 852 G C -0.361 174.547 174.900 0.014 0.000 1.229 852 G CA -0.347 44.761 45.100 0.014 0.000 0.909 852 G HN 0.403 nan 8.290 nan 0.000 0.510 853 Q N 0.936 120.757 119.800 0.034 0.000 2.239 853 Q HA 0.150 4.491 4.340 0.000 0.000 0.286 853 Q C 0.244 176.250 176.000 0.010 0.000 1.102 853 Q CA 0.590 56.416 55.803 0.037 0.000 0.936 853 Q CB 0.282 29.090 28.738 0.116 0.000 1.127 853 Q HN 0.541 nan 8.270 nan 0.000 0.380 854 K N 2.365 122.741 120.400 -0.040 0.000 2.920 854 K HA 0.394 4.714 4.320 0.000 0.000 0.175 854 K C -2.676 173.862 176.600 -0.104 0.000 1.099 854 K CA -1.380 54.877 56.287 -0.050 0.000 0.939 854 K CB 0.552 33.029 32.500 -0.039 0.000 1.148 854 K HN 0.243 nan 8.250 nan 0.000 0.613 855 P HA 0.218 nan 4.420 nan 0.000 0.280 855 P C 0.201 177.422 177.300 -0.132 0.000 1.278 855 P CA -0.441 62.530 63.100 -0.215 0.000 0.787 855 P CB 0.477 32.034 31.700 -0.238 0.000 1.163 856 G N -1.004 107.714 108.800 -0.137 0.000 4.973 856 G HA2 0.252 4.212 3.960 0.000 0.000 0.211 856 G HA3 0.252 4.212 3.960 0.000 0.000 0.211 856 G C -0.209 174.633 174.900 -0.095 0.000 0.784 856 G CA -0.139 44.906 45.100 -0.093 0.000 0.657 856 G HN 0.526 nan 8.290 nan 0.000 0.480 857 E N -1.008 119.126 120.200 -0.110 0.000 3.423 857 E HA 0.382 4.732 4.350 0.000 0.000 0.222 857 E C 1.476 178.016 176.600 -0.100 0.000 1.236 857 E CA 0.546 56.880 56.400 -0.110 0.000 1.137 857 E CB -0.038 29.570 29.700 -0.153 0.000 3.049 857 E HN 0.249 nan 8.360 nan 0.000 0.608 858 G N 0.215 108.921 108.800 -0.156 0.000 2.727 858 G HA2 0.171 4.132 3.960 0.000 0.000 0.212 858 G HA3 0.171 4.132 3.960 0.000 0.000 0.212 858 G C -0.523 174.326 174.900 -0.084 0.000 2.076 858 G CA 0.376 45.401 45.100 -0.125 0.000 0.744 858 G HN 0.332 nan 8.290 nan 0.000 0.775 859 Y N 0.477 120.679 120.300 -0.162 0.000 2.309 859 Y HA 0.608 5.158 4.550 0.000 0.000 0.327 859 Y C -0.299 175.602 175.900 0.001 0.000 1.172 859 Y CA -1.970 56.030 58.100 -0.168 0.000 1.280 859 Y CB 0.401 38.507 38.460 -0.591 0.000 1.234 859 Y HN 0.294 nan 8.280 nan 0.000 0.512 860 N N 4.762 123.647 118.700 0.307 0.000 2.511 860 N HA 0.264 5.004 4.740 0.000 0.000 0.249 860 N C 0.445 176.121 175.510 0.276 0.000 0.971 860 N CA -0.552 52.676 53.050 0.297 0.000 0.938 860 N CB 0.530 39.116 38.487 0.166 0.000 1.131 860 N HN 0.734 nan 8.380 nan 0.000 0.505 861 I N 2.406 123.142 120.570 0.276 0.000 2.264 861 I HA -0.275 3.895 4.170 0.000 0.000 0.248 861 I C 2.290 178.462 176.117 0.091 0.000 1.111 861 I CA 1.413 62.766 61.300 0.087 0.000 1.382 861 I CB -0.984 36.934 38.000 -0.136 0.000 1.060 861 I HN 0.792 nan 8.210 nan 0.000 0.418 862 Q N 0.406 120.287 119.800 0.135 0.000 2.050 862 Q HA -0.188 4.152 4.340 0.000 0.000 0.202 862 Q C 1.516 177.558 176.000 0.070 0.000 0.980 862 Q CA 1.194 57.052 55.803 0.091 0.000 0.840 862 Q CB 0.151 28.947 28.738 0.095 0.000 0.898 862 Q HN 0.421 nan 8.270 nan 0.000 0.424 866 E N 1.072 121.281 120.200 0.015 0.000 2.208 866 E HA -0.046 4.304 4.350 0.000 0.000 0.193 866 E C 1.907 178.512 176.600 0.008 0.000 0.988 866 E CA 1.218 57.626 56.400 0.013 0.000 0.828 866 E CB 0.274 29.986 29.700 0.020 0.000 0.763 866 E HN 0.516 nan 8.360 nan 0.000 0.478 867 I N 0.795 121.370 120.570 0.008 0.000 2.546 867 I HA -0.202 3.968 4.170 0.000 0.000 0.255 867 I C 2.057 178.170 176.117 -0.008 0.000 1.163 867 I CA 0.761 62.062 61.300 0.002 0.000 1.457 867 I CB -0.010 37.992 38.000 0.003 0.000 1.092 867 I HN 0.106 nan 8.210 nan 0.000 0.434 868 L N -0.136 121.080 121.223 -0.011 0.000 2.102 868 L HA -0.016 4.324 4.340 0.000 0.000 0.202 868 L C 1.480 178.343 176.870 -0.012 0.000 1.076 868 L CA 0.871 55.700 54.840 -0.018 0.000 0.761 868 L CB -0.613 41.432 42.059 -0.024 0.000 0.921 868 L HN 0.262 nan 8.230 nan 0.000 0.444 869 T N -1.834 112.717 114.554 -0.005 0.000 3.579 869 T HA 0.620 4.970 4.350 0.000 0.000 0.328 869 T C 0.253 174.953 174.700 -0.001 0.000 1.481 869 T CA 0.189 62.288 62.100 -0.002 0.000 1.144 869 T CB 0.902 69.771 68.868 0.003 0.000 1.205 869 T HN 0.314 nan 8.240 nan 0.000 0.812 870 A N 2.628 125.445 122.820 -0.004 0.000 2.407 870 A HA 0.143 4.463 4.320 0.000 0.000 0.191 870 A C 1.157 178.738 177.584 -0.006 0.000 2.583 870 A CA -0.327 51.709 52.037 -0.003 0.000 1.367 870 A CB -0.060 18.940 19.000 -0.000 0.000 0.898 870 A HN 0.555 nan 8.150 nan 0.000 0.446 871 Q N 1.174 120.968 119.800 -0.011 0.000 2.189 871 Q HA 0.202 4.542 4.340 0.000 0.000 0.221 871 Q C -0.460 175.529 176.000 -0.019 0.000 0.848 871 Q CA -0.384 55.410 55.803 -0.015 0.000 1.007 871 Q CB 0.177 28.904 28.738 -0.019 0.000 1.116 871 Q HN 0.551 nan 8.270 nan 0.000 0.481 872 N N 0.145 118.837 118.700 -0.014 0.000 2.721 872 N HA -0.146 4.594 4.740 0.000 0.000 0.249 872 N C -0.907 174.589 175.510 -0.023 0.000 1.072 872 N CA 0.502 53.543 53.050 -0.015 0.000 0.710 872 N CB -1.365 37.113 38.487 -0.015 0.000 0.993 872 N HN 0.083 nan 8.380 nan 0.000 0.547 873 V N 1.465 121.365 119.914 -0.024 0.000 2.385 873 V HA 0.232 4.352 4.120 0.000 0.000 0.269 873 V C -1.684 174.401 176.094 -0.014 0.000 1.043 873 V CA -1.178 61.101 62.300 -0.035 0.000 0.906 873 V CB 1.360 33.162 31.823 -0.035 0.000 0.995 873 V HN -0.015 nan 8.190 nan 0.000 0.467 874 P HA 0.165 nan 4.420 nan 0.000 0.268 874 P C -0.916 176.444 177.300 0.100 0.000 1.205 874 P CA 0.107 63.241 63.100 0.056 0.000 0.771 874 P CB 0.588 32.324 31.700 0.060 0.000 0.858 875 V N 4.188 124.165 119.914 0.106 0.000 2.509 875 V HA 0.231 4.351 4.120 0.000 0.000 0.289 875 V C -0.291 175.791 176.094 -0.021 0.000 1.026 875 V CA -0.639 61.699 62.300 0.064 0.000 0.872 875 V CB 1.498 33.330 31.823 0.015 0.000 1.017 875 V HN 0.405 nan 8.190 nan 0.000 0.436 876 K N 4.970 125.287 120.400 -0.139 0.000 2.164 876 K HA 0.706 5.026 4.320 0.000 0.000 0.258 876 K C -0.898 175.310 176.600 -0.653 0.000 0.951 876 K CA -0.519 55.489 56.287 -0.465 0.000 0.844 876 K CB 2.792 34.800 32.500 -0.821 0.000 1.099 876 K HN 0.493 nan 8.250 nan 0.000 0.435 877 L N 1.555 122.509 121.223 -0.448 0.000 2.307 877 L HA 0.321 4.661 4.340 0.000 0.000 0.284 877 L C 0.347 177.035 176.870 -0.303 0.000 1.023 877 L CA -1.061 53.593 54.840 -0.311 0.000 0.810 877 L CB 1.743 43.715 42.059 -0.145 0.000 1.231 877 L HN 0.625 nan 8.230 nan 0.000 0.423 878 C N 3.673 122.879 119.300 -0.156 0.000 2.648 878 C HA -0.002 4.458 4.460 0.000 0.000 0.406 878 C C 1.929 176.931 174.990 0.020 0.000 1.406 878 C CA -0.331 58.724 59.018 0.062 0.000 1.610 878 C CB -0.143 27.743 27.740 0.243 0.000 2.451 878 C HN 0.955 nan 8.230 nan 0.000 0.608 879 K N 3.462 123.871 120.400 0.015 0.000 2.052 879 K HA -0.198 4.122 4.320 0.000 0.000 0.215 879 K C 2.137 178.744 176.600 0.010 0.000 1.053 879 K CA 3.056 59.345 56.287 0.003 0.000 0.934 879 K CB -0.521 31.981 32.500 0.005 0.000 0.717 879 K HN 0.926 nan 8.250 nan 0.000 0.450 880 T N -2.164 112.403 114.554 0.022 0.000 2.867 880 T HA -0.127 4.223 4.350 0.000 0.000 0.268 880 T C 2.283 176.995 174.700 0.019 0.000 1.057 880 T CA 1.340 63.450 62.100 0.017 0.000 1.136 880 T CB -1.040 67.839 68.868 0.017 0.000 0.874 880 T HN 0.302 nan 8.240 nan 0.000 0.466 881 C N 2.529 121.846 119.300 0.027 0.000 2.446 881 C HA -0.007 4.453 4.460 0.000 0.000 0.277 881 C C 3.340 178.340 174.990 0.017 0.000 1.275 881 C CA 1.230 60.264 59.018 0.027 0.000 1.727 881 C CB -1.447 26.317 27.740 0.041 0.000 2.010 881 C HN 0.849 nan 8.230 nan 0.000 0.486 882 T N -0.911 113.648 114.554 0.008 0.000 2.812 882 T HA -0.149 4.202 4.350 0.000 0.000 0.264 882 T C 1.281 175.983 174.700 0.004 0.000 1.042 882 T CA 1.724 63.825 62.100 0.001 0.000 1.140 882 T CB -0.473 68.388 68.868 -0.011 0.000 0.870 882 T HN 0.421 nan 8.240 nan 0.000 0.445 883 D N 1.626 122.029 120.400 0.004 0.000 2.178 883 D HA -0.014 4.627 4.640 0.000 0.000 0.201 883 D C 2.336 178.640 176.300 0.007 0.000 0.980 883 D CA 1.315 55.318 54.000 0.004 0.000 0.842 883 D CB -0.623 40.180 40.800 0.004 0.000 0.948 883 D HN 0.608 nan 8.370 nan 0.000 0.472 884 G N 1.203 110.008 108.800 0.009 0.000 2.402 884 G HA2 -0.221 3.739 3.960 0.000 0.000 0.216 884 G HA3 -0.221 3.739 3.960 0.000 0.000 0.216 884 G C 1.463 176.370 174.900 0.011 0.000 1.162 884 G CA 0.080 45.186 45.100 0.011 0.000 0.777 884 G HN 0.254 nan 8.290 nan 0.000 0.539 885 R N 0.540 121.047 120.500 0.013 0.000 2.334 885 R HA 0.240 4.580 4.340 0.000 0.000 0.220 885 R C 1.249 177.556 176.300 0.011 0.000 0.917 885 R CA 0.461 56.569 56.100 0.014 0.000 1.073 885 R CB -0.034 30.276 30.300 0.018 0.000 1.056 885 R HN 0.373 nan 8.270 nan 0.000 0.506 886 G N 1.978 110.783 108.800 0.008 0.000 2.256 886 G HA2 -0.237 3.723 3.960 0.000 0.000 0.272 886 G HA3 -0.237 3.723 3.960 0.000 0.000 0.272 886 G C 0.432 175.336 174.900 0.006 0.000 1.076 886 G CA 0.098 45.202 45.100 0.007 0.000 0.882 886 G HN 0.428 nan 8.290 nan 0.000 0.497 887 I N -0.394 120.179 120.570 0.005 0.000 3.939 887 I HA -0.003 4.167 4.170 0.000 0.000 0.313 887 I C 2.470 178.586 176.117 -0.001 0.000 1.274 887 I CA 0.777 62.079 61.300 0.004 0.000 1.301 887 I CB 0.043 38.046 38.000 0.004 0.000 1.105 887 I HN 0.212 nan 8.210 nan 0.000 0.427 888 S N 0.836 116.535 115.700 -0.003 0.000 2.423 888 S HA -0.199 4.271 4.470 0.000 0.000 0.238 888 S C 1.955 176.552 174.600 -0.005 0.000 1.028 888 S CA 2.311 60.507 58.200 -0.006 0.000 1.000 888 S CB -0.313 62.884 63.200 -0.005 0.000 0.797 888 S HN 0.636 nan 8.310 nan 0.000 0.487 889 T N -1.492 113.061 114.554 -0.002 0.000 2.990 889 T HA 0.348 4.698 4.350 0.000 0.000 0.249 889 T C 0.500 175.200 174.700 -0.000 0.000 1.039 889 T CA -0.282 61.817 62.100 -0.001 0.000 1.036 889 T CB -0.137 68.731 68.868 -0.000 0.000 0.994 889 T HN -0.011 nan 8.240 nan 0.000 0.489 890 L N 2.105 123.329 121.223 0.001 0.000 2.476 890 L HA 0.401 4.741 4.340 0.000 0.000 0.255 890 L C -2.318 174.554 176.870 0.002 0.000 1.218 890 L CA -1.940 52.902 54.840 0.002 0.000 0.819 890 L CB -0.582 41.480 42.059 0.005 0.000 1.119 890 L HN -0.035 nan 8.230 nan 0.000 0.485 891 P HA 0.266 nan 4.420 nan 0.000 0.276 891 P C -0.977 176.326 177.300 0.005 0.000 1.243 891 P CA 0.002 63.105 63.100 0.004 0.000 0.768 891 P CB 0.460 32.163 31.700 0.005 0.000 0.856 892 L N 3.132 124.357 121.223 0.003 0.000 2.332 892 L HA 0.499 4.839 4.340 0.000 0.000 0.269 892 L C 0.846 177.719 176.870 0.005 0.000 1.016 892 L CA -1.357 53.484 54.840 0.003 0.000 0.809 892 L CB 0.830 42.885 42.059 -0.006 0.000 1.280 892 L HN 0.229 nan 8.230 nan 0.000 0.447 893 I N 0.921 121.496 120.570 0.008 0.000 2.948 893 I HA -0.141 4.029 4.170 0.000 0.000 0.290 893 I C 0.988 177.108 176.117 0.006 0.000 1.226 893 I CA 0.137 61.443 61.300 0.011 0.000 1.413 893 I CB 0.366 38.375 38.000 0.015 0.000 1.352 893 I HN 0.709 nan 8.210 nan 0.000 0.597 894 D N 3.931 124.336 120.400 0.008 0.000 2.643 894 D HA -0.246 4.394 4.640 0.000 0.000 0.355 894 D C 1.655 177.958 176.300 0.005 0.000 1.291 894 D CA 2.139 56.143 54.000 0.006 0.000 1.222 894 D CB -0.576 40.228 40.800 0.007 0.000 1.728 894 D HN 0.819 nan 8.370 nan 0.000 0.579 895 G N -0.489 108.314 108.800 0.005 0.000 3.279 895 G HA2 0.245 4.205 3.960 0.000 0.000 0.230 895 G HA3 0.245 4.205 3.960 0.000 0.000 0.230 895 G C -0.121 174.782 174.900 0.005 0.000 1.230 895 G CA -0.178 44.926 45.100 0.007 0.000 0.891 895 G HN 0.139 nan 8.290 nan 0.000 0.518 896 V N 0.177 120.090 119.914 -0.002 0.000 2.509 896 V HA 0.446 4.567 4.120 0.000 0.000 0.284 896 V C 0.025 176.106 176.094 -0.023 0.000 1.047 896 V CA -0.314 61.978 62.300 -0.014 0.000 0.952 896 V CB 1.450 33.264 31.823 -0.015 0.000 0.988 896 V HN 0.397 nan 8.190 nan 0.000 0.469 897 E N 2.796 122.969 120.200 -0.044 0.000 2.446 897 E HA 0.595 4.945 4.350 0.000 0.000 0.269 897 E C -1.355 175.186 176.600 -0.098 0.000 0.977 897 E CA -0.949 55.420 56.400 -0.051 0.000 0.854 897 E CB 2.515 32.198 29.700 -0.027 0.000 1.545 897 E HN 0.499 nan 8.360 nan 0.000 0.448 898 I N 1.402 121.923 120.570 -0.083 0.000 2.321 898 I HA 0.452 4.622 4.170 0.000 0.000 0.291 898 I C 0.317 176.367 176.117 -0.112 0.000 0.998 898 I CA -0.124 61.113 61.300 -0.104 0.000 1.227 898 I CB 1.309 39.273 38.000 -0.059 0.000 1.368 898 I HN 0.484 nan 8.210 nan 0.000 0.466 899 G N 3.614 112.306 108.800 -0.180 0.000 3.016 899 G HA2 0.780 4.740 3.960 0.000 0.000 0.270 899 G HA3 0.780 4.740 3.960 0.000 0.000 0.270 899 G C -0.723 174.181 174.900 0.007 0.000 1.352 899 G CA -0.367 44.659 45.100 -0.124 0.000 1.060 899 G HN 0.496 nan 8.290 nan 0.000 0.538 900 T N -2.538 112.066 114.554 0.083 0.000 2.916 900 T HA 0.412 4.762 4.350 0.000 0.000 0.292 900 T C 1.005 175.739 174.700 0.056 0.000 1.064 900 T CA -0.539 61.608 62.100 0.079 0.000 1.011 900 T CB 1.649 70.520 68.868 0.006 0.000 1.152 900 T HN 0.507 nan 8.240 nan 0.000 0.510 901 L N 1.788 122.999 121.223 -0.020 0.000 2.127 901 L HA 0.020 4.361 4.340 0.000 0.000 0.211 901 L C 2.343 179.105 176.870 -0.181 0.000 1.089 901 L CA 1.605 56.357 54.840 -0.148 0.000 0.757 901 L CB -0.827 41.176 42.059 -0.093 0.000 0.899 901 L HN 0.709 nan 8.230 nan 0.000 0.434 902 V N -0.319 119.530 119.914 -0.108 0.000 2.392 902 V HA -0.315 3.806 4.120 0.000 0.000 0.249 902 V C 2.567 178.580 176.094 -0.134 0.000 1.059 902 V CA 2.062 64.305 62.300 -0.094 0.000 1.051 902 V CB -0.670 31.122 31.823 -0.052 0.000 0.658 902 V HN 0.601 nan 8.190 nan 0.000 0.455 903 E N -0.219 119.875 120.200 -0.177 0.000 2.106 903 E HA -0.190 4.160 4.350 0.000 0.000 0.192 903 E C 2.248 178.516 176.600 -0.554 0.000 0.984 903 E CA 0.986 57.207 56.400 -0.298 0.000 0.806 903 E CB -0.048 29.484 29.700 -0.281 0.000 0.750 903 E HN 0.575 nan 8.360 nan 0.000 0.458 904 L N -0.001 120.831 121.223 -0.651 0.000 2.156 904 L HA -0.052 4.288 4.340 0.000 0.000 0.208 904 L C 2.317 179.009 176.870 -0.296 0.000 1.095 904 L CA 1.093 55.479 54.840 -0.758 0.000 0.770 904 L CB -0.215 41.080 42.059 -1.273 0.000 0.914 904 L HN 0.203 nan 8.230 nan 0.000 0.439 905 A N -0.666 122.019 122.820 -0.225 0.000 1.929 905 A HA -0.258 4.062 4.320 0.000 0.000 0.216 905 A C 2.193 179.765 177.584 -0.020 0.000 1.176 905 A CA 1.526 53.502 52.037 -0.101 0.000 0.628 905 A CB -0.513 18.433 19.000 -0.090 0.000 0.816 905 A HN 0.610 nan 8.150 nan 0.000 0.444 906 Q N -1.431 118.361 119.800 -0.014 0.000 2.050 906 Q HA -0.223 4.117 4.340 0.000 0.000 0.202 906 Q C 1.864 177.996 176.000 0.220 0.000 0.980 906 Q CA 1.892 57.742 55.803 0.079 0.000 0.840 906 Q CB -0.271 28.508 28.738 0.068 0.000 0.898 906 Q HN 0.722 nan 8.270 nan 0.000 0.424 907 W N 1.135 122.427 121.300 -0.014 0.000 2.353 907 W HA -0.090 4.570 4.660 0.000 0.000 0.319 907 W C 2.518 179.028 176.519 -0.014 0.000 1.207 907 W CA 1.650 58.996 57.345 0.001 0.000 1.291 907 W CB -1.248 28.225 29.460 0.022 0.000 1.159 907 W HN 0.184 nan 8.180 nan 0.000 0.478 908 T N 1.605 116.291 114.554 0.219 0.000 2.624 908 T HA -0.273 4.077 4.350 0.000 0.000 0.268 908 T C 2.074 176.815 174.700 0.069 0.000 1.041 908 T CA 2.191 64.353 62.100 0.104 0.000 1.159 908 T CB -0.922 67.968 68.868 0.037 0.000 0.863 908 T HN 0.023 nan 8.240 nan 0.000 0.434 909 L N 1.301 122.559 121.223 0.058 0.000 2.012 909 L HA -0.117 4.223 4.340 0.000 0.000 0.210 909 L C 2.522 179.416 176.870 0.039 0.000 1.073 909 L CA 1.598 56.461 54.840 0.039 0.000 0.748 909 L CB -0.601 41.477 42.059 0.032 0.000 0.891 909 L HN 0.364 nan 8.230 nan 0.000 0.431 910 S N -1.120 114.613 115.700 0.055 0.000 2.710 910 S HA 0.410 4.880 4.470 0.000 0.000 0.224 910 S C 0.474 175.084 174.600 0.017 0.000 0.948 910 S CA -0.218 58.004 58.200 0.036 0.000 0.949 910 S CB -0.215 63.011 63.200 0.043 0.000 0.778 910 S HN 0.224 nan 8.310 nan 0.000 0.498 911 A N 0.707 123.541 122.820 0.023 0.000 2.325 911 A HA 0.567 4.887 4.320 0.000 0.000 0.333 911 A C 0.589 178.174 177.584 0.003 0.000 1.155 911 A CA -0.685 51.355 52.037 0.005 0.000 0.814 911 A CB 0.793 19.806 19.000 0.020 0.000 1.206 911 A HN 0.239 nan 8.150 nan 0.000 0.482 912 D N 0.564 120.959 120.400 -0.007 0.000 2.162 912 D HA 0.017 4.657 4.640 0.000 0.000 0.203 912 D C 0.030 176.331 176.300 0.001 0.000 0.967 912 D CA 1.390 55.387 54.000 -0.005 0.000 0.840 912 D CB 0.295 41.089 40.800 -0.011 0.000 0.972 912 D HN 0.542 nan 8.370 nan 0.000 0.482 913 K N -0.001 120.401 120.400 0.003 0.000 2.469 913 K HA 0.529 4.849 4.320 0.000 0.000 0.254 913 K C -1.212 175.403 176.600 0.025 0.000 0.939 913 K CA -0.606 55.688 56.287 0.012 0.000 0.812 913 K CB 3.679 36.185 32.500 0.011 0.000 1.301 913 K HN -0.317 nan 8.250 nan 0.000 0.433 914 V N 3.658 123.592 119.914 0.033 0.000 2.443 914 V HA 0.230 4.350 4.120 0.000 0.000 0.272 914 V C -0.707 175.422 176.094 0.059 0.000 1.002 914 V CA -0.769 61.562 62.300 0.052 0.000 0.840 914 V CB 0.696 32.547 31.823 0.046 0.000 1.042 914 V HN 0.593 nan 8.190 nan 0.000 0.446 915 L N 4.099 125.378 121.223 0.093 0.000 2.407 915 L HA 0.345 4.685 4.340 0.000 0.000 0.282 915 L C 0.649 177.620 176.870 0.169 0.000 1.110 915 L CA 0.029 54.947 54.840 0.131 0.000 0.863 915 L CB 0.444 42.642 42.059 0.231 0.000 1.207 915 L HN 0.612 nan 8.230 nan 0.000 0.454 916 T N 0.378 114.973 114.554 0.067 0.000 3.316 916 T HA 0.403 4.753 4.350 0.000 0.000 0.341 916 T C -0.019 174.695 174.700 0.023 0.000 1.397 916 T CA -0.430 61.709 62.100 0.065 0.000 1.085 916 T CB -0.354 68.520 68.868 0.010 0.000 1.160 916 T HN 0.112 nan 8.240 nan 0.000 0.694 917 F N 0.000 119.959 119.950 0.016 0.000 2.286 917 F HA 0.000 4.527 4.527 0.000 0.000 0.279 917 F CA 0.000 58.005 58.000 0.008 0.000 1.383 917 F CB 0.000 38.998 39.000 -0.003 0.000 1.145 917 F HN 0.000 nan 8.300 nan 0.000 0.574