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 3n1q_1_D DATA FIRST_RESID 829 DATA SEQUENCE GPHIAYTEAV SDTQIMLKWT YXXXXXXXXX IQGFYIYYRP TDSDNDSDYK DATA SEQUENCE RDVVEGSKQW HMIGHLQPET SYDIKMQCFN EGGESEFSNV MICETK 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 829 G HA2 0.000 nan 3.960 nan 0.000 0.244 829 G HA3 0.000 3.963 3.960 0.005 0.000 0.244 829 G C 0.000 175.066 174.900 0.276 0.000 0.946 829 G CA 0.000 45.223 45.100 0.206 0.000 0.502 830 P HA 0.462 nan 4.420 nan 0.000 0.286 830 P C -0.954 176.522 177.300 0.292 0.000 1.293 830 P CA -0.285 63.032 63.100 0.363 0.000 0.770 830 P CB 0.503 32.306 31.700 0.172 0.000 1.206 831 H N -0.978 118.218 119.070 0.209 0.000 2.924 831 H HA 0.446 5.006 4.556 0.006 0.000 0.333 831 H C -0.752 174.693 175.328 0.196 0.000 0.979 831 H CA -0.511 55.638 56.048 0.167 0.000 1.326 831 H CB 0.151 29.994 29.762 0.134 0.000 1.600 831 H HN 0.139 nan 8.280 nan 0.000 0.520 832 I N 5.346 125.776 120.570 -0.234 0.000 2.452 832 I HA 0.116 4.289 4.170 0.005 0.000 0.287 832 I C 1.183 177.191 176.117 -0.180 0.000 1.079 832 I CA 0.272 61.514 61.300 -0.096 0.000 1.387 832 I CB 1.341 39.306 38.000 -0.059 0.000 1.404 832 I HN 0.824 nan 8.210 nan 0.000 0.522 833 A N 7.457 130.296 122.820 0.032 0.000 1.898 833 A HA 0.018 4.341 4.320 0.005 0.000 0.214 833 A C 0.465 178.183 177.584 0.222 0.000 1.183 833 A CA 1.260 53.399 52.037 0.170 0.000 0.622 833 A CB 0.004 19.133 19.000 0.215 0.000 0.824 833 A HN 0.805 nan 8.150 nan 0.000 0.444 834 Y N -3.295 117.046 120.300 0.067 0.000 2.702 834 Y HA 0.548 5.100 4.550 0.003 0.000 0.336 834 Y C -0.894 175.042 175.900 0.061 0.000 1.203 834 Y CA -0.816 57.316 58.100 0.053 0.000 1.072 834 Y CB 0.529 39.011 38.460 0.038 0.000 1.327 834 Y HN 0.078 nan 8.280 nan 0.000 0.456 835 T N -0.269 114.423 114.554 0.229 0.000 2.881 835 T HA 0.688 5.041 4.350 0.005 0.000 0.291 835 T C -1.284 173.542 174.700 0.209 0.000 0.990 835 T CA -0.686 61.505 62.100 0.151 0.000 0.976 835 T CB 1.917 70.847 68.868 0.102 0.000 0.970 835 T HN 0.751 nan 8.240 nan 0.000 0.438 836 E N 1.480 121.800 120.200 0.199 0.000 2.293 836 E HA 0.592 4.945 4.350 0.005 0.000 0.270 836 E C -0.646 175.992 176.600 0.064 0.000 0.879 836 E CA -1.220 55.258 56.400 0.131 0.000 0.756 836 E CB 2.586 32.363 29.700 0.129 0.000 1.208 836 E HN 0.922 nan 8.360 nan 0.000 0.428 837 A N 1.608 124.452 122.820 0.041 0.000 2.401 837 A HA 0.252 4.575 4.320 0.005 0.000 0.259 837 A C 0.949 178.528 177.584 -0.007 0.000 1.103 837 A CA -0.254 51.792 52.037 0.015 0.000 0.789 837 A CB 0.341 19.357 19.000 0.026 0.000 1.035 837 A HN 0.485 nan 8.150 nan 0.000 0.491 838 V N 0.326 120.222 119.914 -0.029 0.000 3.621 838 V HA 0.367 4.490 4.120 0.005 0.000 0.263 838 V C 0.575 176.646 176.094 -0.038 0.000 1.272 838 V CA 1.386 63.660 62.300 -0.044 0.000 1.080 838 V CB -1.050 30.732 31.823 -0.069 0.000 0.816 838 V HN 1.468 nan 8.190 nan 0.000 0.451 839 S N 0.472 116.153 115.700 -0.032 0.000 2.800 839 S HA 0.318 4.792 4.470 0.005 0.000 0.293 839 S C 0.077 174.673 174.600 -0.007 0.000 1.209 839 S CA 0.246 58.432 58.200 -0.023 0.000 0.884 839 S CB 0.989 64.168 63.200 -0.034 0.000 1.244 839 S HN 0.375 nan 8.310 nan 0.000 0.540 840 D N 0.355 120.755 120.400 0.000 0.000 2.349 840 D HA 0.081 4.724 4.640 0.005 0.000 0.224 840 D C 1.277 177.593 176.300 0.027 0.000 1.029 840 D CA 1.211 55.222 54.000 0.020 0.000 0.879 840 D CB -0.336 40.476 40.800 0.021 0.000 0.906 840 D HN 0.738 nan 8.370 nan 0.000 0.528 841 T N -4.435 110.118 114.554 -0.002 0.000 3.192 841 T HA 0.251 4.604 4.350 0.005 0.000 0.295 841 T C 0.260 174.910 174.700 -0.085 0.000 0.947 841 T CA -0.509 61.582 62.100 -0.015 0.000 0.916 841 T CB 0.249 69.111 68.868 -0.009 0.000 1.169 841 T HN 0.011 nan 8.240 nan 0.000 0.540 842 Q N 0.514 120.261 119.800 -0.087 0.000 2.359 842 Q HA 0.735 5.078 4.340 0.005 0.000 0.274 842 Q C -1.575 174.361 176.000 -0.107 0.000 1.074 842 Q CA -0.752 54.971 55.803 -0.134 0.000 0.810 842 Q CB 3.009 31.669 28.738 -0.129 0.000 1.342 842 Q HN 0.375 nan 8.270 nan 0.000 0.427 843 I N 2.095 122.581 120.570 -0.140 0.000 2.533 843 I HA 0.406 4.579 4.170 0.005 0.000 0.290 843 I C -1.116 174.958 176.117 -0.072 0.000 1.056 843 I CA -0.969 60.280 61.300 -0.085 0.000 1.057 843 I CB 2.018 39.970 38.000 -0.080 0.000 1.240 843 I HN 0.534 nan 8.210 nan 0.000 0.423 844 M N 8.393 127.979 119.600 -0.025 0.000 2.238 844 M HA 0.598 5.081 4.480 0.005 0.000 0.350 844 M C -1.521 174.789 176.300 0.017 0.000 1.138 844 M CA -0.297 54.999 55.300 -0.007 0.000 1.040 844 M CB 1.211 33.785 32.600 -0.043 0.000 1.639 844 M HN 0.457 nan 8.290 nan 0.000 0.451 845 L N 2.766 124.027 121.223 0.064 0.000 2.381 845 L HA 0.747 5.090 4.340 0.005 0.000 0.274 845 L C -1.023 175.862 176.870 0.026 0.000 0.988 845 L CA -0.828 54.032 54.840 0.033 0.000 0.824 845 L CB 1.604 43.756 42.059 0.155 0.000 1.263 845 L HN 0.632 nan 8.230 nan 0.000 0.410 846 K N 3.892 124.091 120.400 -0.335 0.000 2.274 846 K HA 0.455 4.778 4.320 0.005 0.000 0.262 846 K C -1.569 174.947 176.600 -0.141 0.000 0.961 846 K CA -0.292 55.785 56.287 -0.351 0.000 0.833 846 K CB 1.572 33.682 32.500 -0.650 0.000 1.102 846 K HN 0.871 nan 8.250 nan 0.000 0.436 847 W N 1.631 122.854 121.300 -0.128 0.000 2.929 847 W HA 0.644 5.307 4.660 0.005 0.000 0.345 847 W C -0.931 175.576 176.519 -0.020 0.000 1.151 847 W CA -0.869 56.421 57.345 -0.091 0.000 1.111 847 W CB 0.241 29.609 29.460 -0.154 0.000 1.449 847 W HN 0.532 nan 8.180 nan 0.000 0.572 848 T N -1.262 113.504 114.554 0.352 0.000 2.906 848 T HA 0.680 5.033 4.350 0.005 0.000 0.295 848 T C -1.856 173.114 174.700 0.451 0.000 1.075 848 T CA -0.549 61.718 62.100 0.278 0.000 1.005 848 T CB 2.427 71.417 68.868 0.203 0.000 1.136 848 T HN 0.838 nan 8.240 nan 0.000 0.498 860 Q N 2.569 121.928 119.800 -0.735 0.000 2.250 860 Q HA 0.483 4.826 4.340 0.005 0.000 0.200 860 Q C 0.982 176.369 176.000 -1.021 0.000 0.941 860 Q CA 0.819 56.165 55.803 -0.762 0.000 0.872 860 Q CB 0.865 29.203 28.738 -0.667 0.000 0.965 860 Q HN 0.941 nan 8.270 nan 0.000 0.480 861 G N -0.712 107.116 108.800 -1.619 0.000 2.360 861 G HA2 0.325 4.288 3.960 0.005 0.000 0.276 861 G HA3 0.325 4.288 3.960 0.005 0.000 0.276 861 G C -1.871 172.097 174.900 -1.553 0.000 1.256 861 G CA -0.953 43.330 45.100 -1.362 0.000 0.890 861 G HN 0.069 nan 8.290 nan 0.000 0.486 862 F N -0.598 119.182 119.950 -0.284 0.000 2.599 862 F HA 0.658 5.189 4.527 0.008 0.000 0.311 862 F C -0.995 174.655 175.800 -0.249 0.000 1.076 862 F CA -0.763 57.082 58.000 -0.259 0.000 0.937 862 F CB 2.315 41.026 39.000 -0.482 0.000 1.282 862 F HN 0.382 nan 8.300 nan 0.000 0.460 863 Y N 2.681 123.030 120.300 0.082 0.000 2.356 863 Y HA 0.548 5.101 4.550 0.005 0.000 0.334 863 Y C -0.618 175.041 175.900 -0.402 0.000 0.958 863 Y CA -0.915 57.024 58.100 -0.268 0.000 1.196 863 Y CB 1.134 39.386 38.460 -0.347 0.000 1.137 863 Y HN 0.292 nan 8.280 nan 0.000 0.485 864 I N 4.629 125.039 120.570 -0.267 0.000 2.312 864 I HA 0.186 4.359 4.170 0.005 0.000 0.290 864 I C -0.843 175.189 176.117 -0.140 0.000 1.008 864 I CA -0.757 60.445 61.300 -0.164 0.000 1.226 864 I CB 0.001 37.935 38.000 -0.110 0.000 1.371 864 I HN 0.377 nan 8.210 nan 0.000 0.468 865 Y N 7.036 127.427 120.300 0.152 0.000 2.330 865 Y HA 0.582 5.135 4.550 0.004 0.000 0.336 865 Y C -0.492 175.613 175.900 0.343 0.000 1.036 865 Y CA -0.725 57.434 58.100 0.098 0.000 1.125 865 Y CB 1.024 39.360 38.460 -0.207 0.000 1.194 865 Y HN 0.485 nan 8.280 nan 0.000 0.469 866 Y N 0.458 121.032 120.300 0.457 0.000 2.457 866 Y HA 0.808 5.361 4.550 0.005 0.000 0.343 866 Y C -0.877 175.230 175.900 0.344 0.000 0.994 866 Y CA -1.568 56.764 58.100 0.387 0.000 1.031 866 Y CB 1.625 40.180 38.460 0.158 0.000 1.246 866 Y HN 0.598 nan 8.280 nan 0.000 0.449 867 R N 3.352 124.054 120.500 0.337 0.000 2.651 867 R HA 0.540 4.884 4.340 0.005 0.000 0.278 867 R C -3.402 172.961 176.300 0.105 0.000 1.010 867 R CA -2.211 53.895 56.100 0.010 0.000 0.896 867 R CB 2.610 32.480 30.300 -0.717 0.000 1.211 867 R HN 0.448 nan 8.270 nan 0.000 0.456 868 P HA 0.024 nan 4.420 nan 0.000 0.263 868 P C 0.049 177.222 177.300 -0.211 0.000 1.195 868 P CA 0.266 63.189 63.100 -0.295 0.000 0.762 868 P CB 0.777 32.343 31.700 -0.224 0.000 0.799 869 T N 0.624 115.052 114.554 -0.210 0.000 2.946 869 T HA -0.138 4.215 4.350 0.005 0.000 0.271 869 T C 0.948 175.582 174.700 -0.110 0.000 1.104 869 T CA 1.333 63.362 62.100 -0.117 0.000 1.114 869 T CB -0.546 68.274 68.868 -0.080 0.000 0.867 869 T HN 0.435 nan 8.240 nan 0.000 0.513 870 D N 1.057 121.379 120.400 -0.129 0.000 2.371 870 D HA 0.061 4.704 4.640 0.005 0.000 0.221 870 D C 0.767 177.013 176.300 -0.091 0.000 0.986 870 D CA 0.411 54.352 54.000 -0.098 0.000 0.899 870 D CB 0.007 40.750 40.800 -0.096 0.000 0.902 870 D HN 0.294 nan 8.370 nan 0.000 0.530 871 S N 0.037 115.669 115.700 -0.114 0.000 2.475 871 S HA 0.219 4.692 4.470 0.005 0.000 0.298 871 S C -0.234 174.296 174.600 -0.117 0.000 1.119 871 S CA -0.764 57.367 58.200 -0.115 0.000 1.085 871 S CB 1.104 64.219 63.200 -0.142 0.000 1.028 871 S HN -0.189 nan 8.310 nan 0.000 0.489 872 D N 2.879 123.227 120.400 -0.087 0.000 2.463 872 D HA 0.167 4.810 4.640 0.005 0.000 0.224 872 D C -0.205 176.055 176.300 -0.067 0.000 1.174 872 D CA 0.122 54.080 54.000 -0.069 0.000 0.829 872 D CB -0.090 40.684 40.800 -0.044 0.000 0.993 872 D HN 0.577 nan 8.370 nan 0.000 0.497 873 N N 1.132 119.777 118.700 -0.092 0.000 2.444 873 N HA 0.022 4.765 4.740 0.005 0.000 0.262 873 N C -0.028 175.427 175.510 -0.092 0.000 0.974 873 N CA -0.418 52.588 53.050 -0.073 0.000 0.933 873 N CB 1.125 39.573 38.487 -0.065 0.000 1.137 873 N HN -0.274 nan 8.380 nan 0.000 0.498 874 D N 1.414 121.802 120.400 -0.021 0.000 2.351 874 D HA -0.067 4.576 4.640 0.005 0.000 0.216 874 D C 1.032 177.389 176.300 0.096 0.000 0.968 874 D CA 1.030 55.081 54.000 0.085 0.000 0.899 874 D CB 0.231 41.068 40.800 0.062 0.000 0.907 874 D HN 0.397 nan 8.370 nan 0.000 0.514 875 S N 0.197 115.901 115.700 0.007 0.000 2.603 875 S HA -0.034 4.440 4.470 0.005 0.000 0.220 875 S C 0.832 175.425 174.600 -0.013 0.000 0.967 875 S CA 0.231 58.434 58.200 0.006 0.000 0.920 875 S CB 0.256 63.450 63.200 -0.010 0.000 0.773 875 S HN 0.192 nan 8.310 nan 0.000 0.529 876 D N 0.371 120.724 120.400 -0.078 0.000 2.340 876 D HA 0.145 4.788 4.640 0.005 0.000 0.217 876 D C -0.455 175.756 176.300 -0.148 0.000 1.081 876 D CA -0.020 53.909 54.000 -0.117 0.000 0.842 876 D CB 0.073 40.779 40.800 -0.156 0.000 0.934 876 D HN 0.401 nan 8.370 nan 0.000 0.511 877 Y N 1.383 121.654 120.300 -0.048 0.000 2.377 877 Y HA 0.133 4.687 4.550 0.005 0.000 0.330 877 Y C 1.139 176.990 175.900 -0.082 0.000 1.108 877 Y CA 0.070 58.145 58.100 -0.042 0.000 1.308 877 Y CB 0.904 39.351 38.460 -0.021 0.000 1.216 877 Y HN -0.469 nan 8.280 nan 0.000 0.518 878 K N 3.722 124.047 120.400 -0.125 0.000 2.164 878 K HA 0.478 4.801 4.320 0.005 0.000 0.258 878 K C -0.601 175.709 176.600 -0.483 0.000 0.951 878 K CA -1.015 55.067 56.287 -0.342 0.000 0.844 878 K CB 1.887 34.090 32.500 -0.494 0.000 1.099 878 K HN 0.567 nan 8.250 nan 0.000 0.435 879 R N 1.590 121.940 120.500 -0.250 0.000 2.514 879 R HA 0.226 4.569 4.340 0.005 0.000 0.301 879 R C -1.251 175.007 176.300 -0.071 0.000 0.962 879 R CA -0.554 55.387 56.100 -0.264 0.000 0.882 879 R CB 1.072 31.184 30.300 -0.314 0.000 1.143 879 R HN 0.534 nan 8.270 nan 0.000 0.452 880 D N 2.414 122.809 120.400 -0.008 0.000 2.505 880 D HA 0.271 4.915 4.640 0.005 0.000 0.249 880 D C -0.997 175.281 176.300 -0.036 0.000 1.082 880 D CA -0.347 53.685 54.000 0.053 0.000 0.839 880 D CB 2.386 43.263 40.800 0.127 0.000 1.317 880 D HN 0.124 nan 8.370 nan 0.000 0.497 881 V N 2.397 122.319 119.914 0.014 0.000 2.394 881 V HA 0.529 4.652 4.120 0.005 0.000 0.282 881 V C 0.316 176.414 176.094 0.007 0.000 1.031 881 V CA -0.683 61.633 62.300 0.027 0.000 0.881 881 V CB 1.353 33.217 31.823 0.068 0.000 0.982 881 V HN 0.424 nan 8.190 nan 0.000 0.451 882 V N 2.139 122.063 119.914 0.017 0.000 2.914 882 V HA 0.838 4.961 4.120 0.005 0.000 0.314 882 V C -0.332 175.809 176.094 0.077 0.000 1.084 882 V CA -1.045 61.293 62.300 0.063 0.000 0.963 882 V CB 1.958 33.840 31.823 0.097 0.000 1.025 882 V HN 0.942 nan 8.190 nan 0.000 0.432 883 E N 2.224 122.458 120.200 0.057 0.000 2.390 883 E HA 0.478 4.832 4.350 0.005 0.000 0.261 883 E C 1.164 177.761 176.600 -0.005 0.000 1.076 883 E CA 0.305 56.691 56.400 -0.023 0.000 0.905 883 E CB 0.818 30.503 29.700 -0.025 0.000 0.984 883 E HN 0.920 nan 8.360 nan 0.000 0.427 884 G N 1.156 109.837 108.800 -0.198 0.000 2.448 884 G HA2 -0.282 3.681 3.960 0.005 0.000 0.219 884 G HA3 -0.282 3.681 3.960 0.005 0.000 0.219 884 G C 1.322 176.252 174.900 0.050 0.000 1.127 884 G CA 0.751 45.663 45.100 -0.314 0.000 0.766 884 G HN 0.636 nan 8.290 nan 0.000 0.552 885 S N -1.040 114.683 115.700 0.037 0.000 2.593 885 S HA 0.240 4.714 4.470 0.005 0.000 0.217 885 S C 0.822 175.442 174.600 0.034 0.000 0.966 885 S CA -0.119 58.107 58.200 0.044 0.000 0.914 885 S CB 0.159 63.351 63.200 -0.014 0.000 0.776 885 S HN 0.298 nan 8.310 nan 0.000 0.523 886 K N 0.962 121.415 120.400 0.088 0.000 2.185 886 K HA 0.270 4.593 4.320 0.005 0.000 0.271 886 K C 0.484 176.902 176.600 -0.304 0.000 1.013 886 K CA -0.226 55.986 56.287 -0.123 0.000 0.943 886 K CB 0.589 33.035 32.500 -0.091 0.000 0.998 886 K HN 0.192 nan 8.250 nan 0.000 0.468 887 Q N 2.954 122.313 119.800 -0.734 0.000 2.164 887 Q HA 0.129 4.472 4.340 0.005 0.000 0.226 887 Q C -1.131 173.986 176.000 -1.473 0.000 0.813 887 Q CA -0.225 54.867 55.803 -1.185 0.000 0.978 887 Q CB 0.837 29.242 28.738 -0.555 0.000 1.149 887 Q HN 0.606 nan 8.270 nan 0.000 0.489 888 W N -0.929 119.743 121.300 -1.046 0.000 3.256 888 W HA 0.572 5.234 4.660 0.003 0.000 0.324 888 W C -1.777 174.655 176.519 -0.145 0.000 1.196 888 W CA -0.831 56.125 57.345 -0.649 0.000 1.206 888 W CB 0.512 29.757 29.460 -0.359 0.000 1.385 888 W HN -0.096 nan 8.180 nan 0.000 0.522 889 H N 2.603 121.927 119.070 0.422 0.000 2.690 889 H HA 0.642 5.200 4.556 0.004 0.000 0.368 889 H C -1.285 174.260 175.328 0.362 0.000 1.150 889 H CA -0.920 55.357 56.048 0.381 0.000 1.174 889 H CB 2.464 32.462 29.762 0.394 0.000 1.684 889 H HN 0.472 nan 8.280 nan 0.000 0.538 890 M N 5.310 124.607 119.600 -0.505 0.000 2.101 890 M HA 0.420 4.903 4.480 0.005 0.000 0.340 890 M C -1.654 174.253 176.300 -0.654 0.000 1.057 890 M CA -0.183 54.892 55.300 -0.374 0.000 0.984 890 M CB 0.286 32.811 32.600 -0.125 0.000 1.560 890 M HN 0.527 nan 8.290 nan 0.000 0.435 891 I N 5.026 125.372 120.570 -0.374 0.000 2.352 891 I HA 0.496 4.669 4.170 0.005 0.000 0.290 891 I C 0.775 176.690 176.117 -0.337 0.000 1.036 891 I CA -0.421 60.663 61.300 -0.359 0.000 1.336 891 I CB 0.629 38.343 38.000 -0.476 0.000 1.407 891 I HN 0.823 nan 8.210 nan 0.000 0.497 892 G N 2.677 111.288 108.800 -0.315 0.000 2.597 892 G HA2 0.498 4.461 3.960 0.005 0.000 0.317 892 G HA3 0.498 4.461 3.960 0.005 0.000 0.317 892 G C -0.584 174.131 174.900 -0.308 0.000 1.230 892 G CA -0.702 44.156 45.100 -0.403 0.000 0.996 892 G HN 0.866 nan 8.290 nan 0.000 0.490 893 H N -2.297 116.749 119.070 -0.040 0.000 2.750 893 H HA -0.145 4.414 4.556 0.006 0.000 0.327 893 H C -0.271 175.059 175.328 0.002 0.000 1.199 893 H CA 0.186 56.235 56.048 0.002 0.000 1.149 893 H CB -1.891 27.892 29.762 0.035 0.000 1.543 893 H HN 0.257 nan 8.280 nan 0.000 0.427 894 L N 0.335 121.579 121.223 0.035 0.000 2.330 894 L HA 0.411 4.754 4.340 0.005 0.000 0.271 894 L C 0.614 177.572 176.870 0.147 0.000 1.013 894 L CA -1.366 53.500 54.840 0.043 0.000 0.816 894 L CB 1.363 43.328 42.059 -0.157 0.000 1.287 894 L HN 0.112 nan 8.230 nan 0.000 0.435 895 Q N 2.064 122.023 119.800 0.264 0.000 2.332 895 Q HA 0.244 4.587 4.340 0.005 0.000 0.263 895 Q C -2.311 173.790 176.000 0.169 0.000 0.979 895 Q CA -1.633 54.286 55.803 0.193 0.000 0.885 895 Q CB 0.556 29.397 28.738 0.172 0.000 1.218 895 Q HN 0.153 nan 8.270 nan 0.000 0.405 896 P HA -0.027 nan 4.420 nan 0.000 0.271 896 P C -0.550 176.790 177.300 0.067 0.000 1.216 896 P CA 0.175 63.321 63.100 0.077 0.000 0.776 896 P CB 0.507 32.238 31.700 0.051 0.000 0.881 897 E N -0.589 119.649 120.200 0.062 0.000 2.791 897 E HA -0.194 4.159 4.350 0.005 0.000 0.271 897 E C -0.908 175.710 176.600 0.030 0.000 1.044 897 E CA 0.489 56.913 56.400 0.041 0.000 0.814 897 E CB -1.223 28.492 29.700 0.025 0.000 1.400 897 E HN 0.442 nan 8.360 nan 0.000 0.423 898 T N -0.022 114.564 114.554 0.054 0.000 2.888 898 T HA 0.440 4.794 4.350 0.005 0.000 0.284 898 T C -0.399 174.266 174.700 -0.059 0.000 1.017 898 T CA -0.135 61.942 62.100 -0.039 0.000 1.022 898 T CB 1.818 70.636 68.868 -0.084 0.000 1.013 898 T HN 0.133 nan 8.240 nan 0.000 0.465 899 S N 0.903 116.486 115.700 -0.195 0.000 2.616 899 S HA 0.695 5.168 4.470 0.005 0.000 0.277 899 S C -1.611 172.783 174.600 -0.344 0.000 1.234 899 S CA -0.465 57.660 58.200 -0.125 0.000 1.028 899 S CB 0.244 63.397 63.200 -0.077 0.000 0.988 899 S HN 0.566 nan 8.310 nan 0.000 0.522 900 Y N 0.729 121.061 120.300 0.054 0.000 2.479 900 Y HA 0.304 4.856 4.550 0.005 0.000 0.338 900 Y C -0.772 175.186 175.900 0.097 0.000 1.055 900 Y CA -1.072 57.076 58.100 0.081 0.000 1.023 900 Y CB 1.627 40.157 38.460 0.116 0.000 1.287 900 Y HN 0.545 nan 8.280 nan 0.000 0.447 901 D N 4.367 124.924 120.400 0.262 0.000 2.280 901 D HA 0.398 5.041 4.640 0.005 0.000 0.243 901 D C -0.500 176.027 176.300 0.378 0.000 1.129 901 D CA 0.179 54.329 54.000 0.250 0.000 0.848 901 D CB 1.354 42.264 40.800 0.183 0.000 1.107 901 D HN 0.383 nan 8.370 nan 0.000 0.471 902 I N 2.716 123.458 120.570 0.287 0.000 2.411 902 I HA 0.239 4.413 4.170 0.005 0.000 0.284 902 I C 0.150 176.376 176.117 0.181 0.000 1.012 902 I CA -0.764 60.699 61.300 0.273 0.000 1.119 902 I CB 0.937 39.060 38.000 0.205 0.000 1.261 902 I HN 0.152 nan 8.210 nan 0.000 0.448 903 K N 6.988 127.484 120.400 0.161 0.000 2.435 903 K HA 0.901 5.225 4.320 0.005 0.000 0.251 903 K C -0.965 175.762 176.600 0.211 0.000 0.954 903 K CA -0.946 55.397 56.287 0.094 0.000 0.820 903 K CB 2.983 35.430 32.500 -0.087 0.000 1.292 903 K HN 0.669 nan 8.250 nan 0.000 0.436 904 M N -0.443 119.287 119.600 0.216 0.000 2.846 904 M HA 0.471 4.954 4.480 0.005 0.000 0.282 904 M C -1.948 174.506 176.300 0.256 0.000 1.266 904 M CA -0.800 54.619 55.300 0.197 0.000 0.766 904 M CB 2.511 35.020 32.600 -0.153 0.000 1.739 904 M HN 0.796 nan 8.290 nan 0.000 0.442 905 Q N 0.473 120.371 119.800 0.165 0.000 2.541 905 Q HA 0.510 4.853 4.340 0.005 0.000 0.259 905 Q C -1.447 174.652 176.000 0.164 0.000 0.974 905 Q CA -1.140 54.746 55.803 0.138 0.000 0.955 905 Q CB 1.192 29.952 28.738 0.036 0.000 1.517 905 Q HN 1.138 nan 8.270 nan 0.000 0.412 906 C N 1.487 120.866 119.300 0.130 0.000 2.539 906 C HA 0.938 5.401 4.460 0.005 0.000 0.392 906 C C 0.038 174.970 174.990 -0.096 0.000 1.269 906 C CA -0.399 58.563 59.018 -0.094 0.000 2.250 906 C CB -1.020 26.535 27.740 -0.308 0.000 2.584 906 C HN 0.755 nan 8.230 nan 0.000 0.589 907 F N 2.548 122.245 119.950 -0.422 0.000 2.613 907 F HA 0.877 5.407 4.527 0.005 0.000 0.314 907 F C -0.648 174.976 175.800 -0.294 0.000 1.075 907 F CA -0.933 56.894 58.000 -0.288 0.000 0.945 907 F CB 1.217 40.042 39.000 -0.292 0.000 1.310 907 F HN 0.796 nan 8.300 nan 0.000 0.467 908 N N -0.852 117.807 118.700 -0.067 0.000 3.278 908 N HA 0.192 4.935 4.740 0.005 0.000 0.307 908 N C 0.237 175.790 175.510 0.071 0.000 1.551 908 N CA -0.389 52.584 53.050 -0.129 0.000 0.794 908 N CB 0.152 38.545 38.487 -0.156 0.000 1.770 908 N HN 0.706 nan 8.380 nan 0.000 0.612 909 E N -0.809 119.403 120.200 0.019 0.000 2.209 909 E HA -0.112 4.241 4.350 0.005 0.000 0.196 909 E C 1.361 177.985 176.600 0.041 0.000 0.993 909 E CA 1.669 58.096 56.400 0.045 0.000 0.819 909 E CB -0.874 28.834 29.700 0.012 0.000 0.745 909 E HN 0.734 nan 8.360 nan 0.000 0.477 910 G N 1.091 109.906 108.800 0.025 0.000 2.394 910 G HA2 0.209 4.172 3.960 0.005 0.000 0.214 910 G HA3 0.209 4.172 3.960 0.005 0.000 0.214 910 G C 0.749 175.671 174.900 0.036 0.000 1.176 910 G CA 0.816 45.929 45.100 0.022 0.000 0.786 910 G HN 0.706 nan 8.290 nan 0.000 0.533 911 G N -1.260 107.576 108.800 0.059 0.000 2.324 911 G HA2 0.419 4.382 3.960 0.005 0.000 0.293 911 G HA3 0.419 4.382 3.960 0.005 0.000 0.293 911 G C -1.983 172.979 174.900 0.102 0.000 1.297 911 G CA -0.882 44.260 45.100 0.070 0.000 0.853 911 G HN 0.168 nan 8.290 nan 0.000 0.535 912 E N 0.508 120.759 120.200 0.084 0.000 2.216 912 E HA 0.558 4.912 4.350 0.005 0.000 0.279 912 E C 0.873 177.473 176.600 -0.001 0.000 0.997 912 E CA -0.227 56.228 56.400 0.092 0.000 0.817 912 E CB 1.660 31.408 29.700 0.079 0.000 1.096 912 E HN 0.733 nan 8.360 nan 0.000 0.393 913 S N 1.871 117.574 115.700 0.005 0.000 2.625 913 S HA 0.091 4.564 4.470 0.005 0.000 0.258 913 S C 0.214 174.749 174.600 -0.107 0.000 1.256 913 S CA -0.810 57.383 58.200 -0.011 0.000 0.983 913 S CB 0.179 63.414 63.200 0.058 0.000 1.032 913 S HN 0.556 nan 8.310 nan 0.000 0.572 914 E N -0.158 120.006 120.200 -0.060 0.000 2.343 914 E HA 0.294 4.647 4.350 0.005 0.000 0.269 914 E C -1.053 175.513 176.600 -0.058 0.000 1.047 914 E CA -0.737 55.611 56.400 -0.086 0.000 0.874 914 E CB 0.136 29.844 29.700 0.013 0.000 1.033 914 E HN 0.549 nan 8.360 nan 0.000 0.409 915 F N 1.817 121.782 119.950 0.025 0.000 2.595 915 F HA -0.063 4.466 4.527 0.004 0.000 0.359 915 F C 1.504 177.327 175.800 0.037 0.000 1.147 915 F CA 0.192 58.201 58.000 0.014 0.000 1.341 915 F CB 0.607 39.573 39.000 -0.057 0.000 1.104 915 F HN 0.561 nan 8.300 nan 0.000 0.603 916 S N 2.262 118.115 115.700 0.256 0.000 2.655 916 S HA 0.249 4.722 4.470 0.005 0.000 0.265 916 S C -0.313 174.362 174.600 0.125 0.000 1.240 916 S CA -1.304 56.993 58.200 0.161 0.000 0.986 916 S CB 0.605 63.868 63.200 0.105 0.000 0.985 916 S HN 0.619 nan 8.310 nan 0.000 0.562 917 N N 0.186 118.932 118.700 0.078 0.000 2.353 917 N HA 0.035 4.779 4.740 0.005 0.000 0.248 917 N C -0.611 174.919 175.510 0.033 0.000 1.240 917 N CA -0.307 52.772 53.050 0.049 0.000 0.862 917 N CB -0.315 38.181 38.487 0.014 0.000 1.086 917 N HN 0.442 nan 8.380 nan 0.000 0.453 918 V N 2.396 122.334 119.914 0.041 0.000 2.406 918 V HA 0.211 4.334 4.120 0.005 0.000 0.272 918 V C 0.613 176.745 176.094 0.063 0.000 1.043 918 V CA -0.497 61.834 62.300 0.050 0.000 0.915 918 V CB 0.571 32.422 31.823 0.047 0.000 0.988 918 V HN 0.647 nan 8.190 nan 0.000 0.466 919 M N 5.557 125.204 119.600 0.079 0.000 2.478 919 M HA 0.589 5.072 4.480 0.005 0.000 0.327 919 M C -0.546 175.819 176.300 0.110 0.000 1.187 919 M CA -0.394 54.956 55.300 0.084 0.000 1.022 919 M CB 1.949 34.597 32.600 0.080 0.000 1.629 919 M HN 0.389 nan 8.290 nan 0.000 0.461 920 I N 1.165 121.794 120.570 0.099 0.000 2.382 920 I HA 0.374 4.548 4.170 0.005 0.000 0.286 920 I C -0.804 175.378 176.117 0.108 0.000 1.002 920 I CA -0.448 60.915 61.300 0.105 0.000 1.135 920 I CB 1.764 39.809 38.000 0.074 0.000 1.288 920 I HN 0.599 nan 8.210 nan 0.000 0.448 921 C N 5.466 124.850 119.300 0.140 0.000 2.712 921 C HA 0.470 4.934 4.460 0.005 0.000 0.308 921 C C -0.409 174.677 174.990 0.160 0.000 1.201 921 C CA -0.303 58.794 59.018 0.133 0.000 1.554 921 C CB 1.809 29.625 27.740 0.127 0.000 2.117 921 C HN 0.858 nan 8.230 nan 0.000 0.480 922 E N 2.203 122.475 120.200 0.120 0.000 2.165 922 E HA 0.457 4.811 4.350 0.005 0.000 0.266 922 E C 0.062 176.729 176.600 0.112 0.000 0.889 922 E CA -0.185 56.284 56.400 0.116 0.000 0.756 922 E CB 1.402 31.140 29.700 0.064 0.000 1.131 922 E HN 0.835 nan 8.360 nan 0.000 0.411 923 T N 1.648 116.293 114.554 0.151 0.000 2.855 923 T HA 0.164 4.517 4.350 0.005 0.000 0.314 923 T C 0.525 175.265 174.700 0.067 0.000 1.077 923 T CA -0.504 61.660 62.100 0.106 0.000 1.095 923 T CB 0.854 69.805 68.868 0.138 0.000 0.987 923 T HN 0.362 nan 8.240 nan 0.000 0.546 924 K N 0.000 120.425 120.400 0.042 0.000 2.780 924 K HA 0.000 4.323 4.320 0.005 0.000 0.191 924 K CA 0.000 56.304 56.287 0.028 0.000 0.838 924 K CB 0.000 32.508 32.500 0.014 0.000 1.064 924 K HN 0.000 nan 8.250 nan 0.000 0.543