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 2qqs_1_B DATA FIRST_RESID 899 DATA SEQUENCE ITAGQKVISK HKNGRFYQCE VVRLTTETFY EVNFDDGSFS DNLYPEDIVS DATA SEQUENCE QDCLQFGPPA EGEVVQVRWT DGQVYGAKFV ASHPIQMYQV EFEDGSQLVV DATA SEQUENCE KRDDVYTL 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 899 I HA 0.000 nan 4.170 nan 0.000 0.288 899 I C 0.000 176.150 176.117 0.055 0.000 1.063 899 I CA 0.000 61.316 61.300 0.026 0.000 1.566 899 I CB 0.000 38.012 38.000 0.020 0.000 1.214 900 T N 2.360 116.933 114.554 0.032 0.000 2.680 900 T HA 0.519 4.867 4.350 -0.003 0.000 0.314 900 T C 0.359 175.083 174.700 0.040 0.000 1.045 900 T CA 0.331 62.453 62.100 0.036 0.000 1.025 900 T CB 0.876 69.757 68.868 0.021 0.000 1.000 900 T HN 0.581 nan 8.240 nan 0.000 0.535 901 A N 1.445 124.287 122.820 0.037 0.000 2.323 901 A HA 0.685 5.003 4.320 -0.003 0.000 0.305 901 A C 0.112 177.707 177.584 0.018 0.000 1.275 901 A CA -0.256 51.802 52.037 0.034 0.000 0.804 901 A CB 0.625 19.651 19.000 0.043 0.000 1.152 901 A HN 1.083 nan 8.150 nan 0.000 0.487 902 G N 1.831 110.636 108.800 0.009 0.000 2.513 902 G HA2 0.549 4.507 3.960 -0.003 0.000 0.317 902 G HA3 0.549 4.507 3.960 -0.003 0.000 0.317 902 G C -0.370 174.527 174.900 -0.006 0.000 1.277 902 G CA -0.626 44.475 45.100 0.003 0.000 0.955 902 G HN 0.913 nan 8.290 nan 0.000 0.484 903 Q N 0.813 120.605 119.800 -0.014 0.000 2.237 903 Q HA 0.480 4.818 4.340 -0.003 0.000 0.219 903 Q C -0.745 175.239 176.000 -0.026 0.000 0.999 903 Q CA -0.842 54.950 55.803 -0.018 0.000 0.959 903 Q CB 1.148 29.874 28.738 -0.021 0.000 1.173 903 Q HN 0.154 nan 8.270 nan 0.000 0.527 904 K N 1.722 122.113 120.400 -0.016 0.000 2.244 904 K HA 0.255 4.573 4.320 -0.003 0.000 0.263 904 K C -0.188 176.408 176.600 -0.007 0.000 1.103 904 K CA -0.234 56.046 56.287 -0.012 0.000 0.966 904 K CB 0.178 32.680 32.500 0.004 0.000 1.429 904 K HN 0.569 nan 8.250 nan 0.000 0.434 905 V N -0.632 119.266 119.914 -0.026 0.000 3.302 905 V HA 0.586 4.704 4.120 -0.003 0.000 0.316 905 V C 0.235 176.343 176.094 0.022 0.000 1.111 905 V CA -1.254 61.041 62.300 -0.009 0.000 1.029 905 V CB 0.956 32.747 31.823 -0.054 0.000 1.170 905 V HN 0.324 nan 8.190 nan 0.000 0.452 906 I N 1.507 122.115 120.570 0.064 0.000 2.389 906 I HA 0.686 4.854 4.170 -0.003 0.000 0.288 906 I C 0.122 176.256 176.117 0.029 0.000 0.999 906 I CA 0.717 62.078 61.300 0.101 0.000 1.129 906 I CB 1.447 39.540 38.000 0.155 0.000 1.288 906 I HN 0.905 nan 8.210 nan 0.000 0.444 907 S N 5.133 120.864 115.700 0.052 0.000 2.697 907 S HA 0.610 5.079 4.470 -0.003 0.000 0.289 907 S C -0.897 173.656 174.600 -0.077 0.000 1.149 907 S CA -0.809 57.364 58.200 -0.046 0.000 0.850 907 S CB 1.308 64.501 63.200 -0.013 0.000 1.151 907 S HN 0.485 nan 8.310 nan 0.000 0.491 908 K N 1.287 121.515 120.400 -0.287 0.000 2.227 908 K HA 0.325 4.643 4.320 -0.003 0.000 0.280 908 K C -0.551 176.039 176.600 -0.017 0.000 1.041 908 K CA -0.359 55.664 56.287 -0.440 0.000 0.905 908 K CB 0.494 32.599 32.500 -0.659 0.000 1.068 908 K HN 0.686 nan 8.250 nan 0.000 0.470 909 H N 1.820 120.764 119.070 -0.209 0.000 2.546 909 H HA 0.096 4.650 4.556 -0.003 0.000 0.365 909 H C 0.486 175.649 175.328 -0.274 0.000 1.220 909 H CA 0.056 55.770 56.048 -0.558 0.000 1.386 909 H CB 1.136 30.467 29.762 -0.718 0.000 1.510 909 H HN 0.533 nan 8.280 nan 0.000 0.591 910 K N 0.907 120.936 120.400 -0.619 0.000 2.458 910 K HA -0.023 4.296 4.320 -0.003 0.000 0.194 910 K C 0.360 176.902 176.600 -0.098 0.000 1.024 910 K CA 0.497 56.613 56.287 -0.285 0.000 1.108 910 K CB -0.158 32.183 32.500 -0.265 0.000 0.846 910 K HN 0.560 nan 8.250 nan 0.000 0.518 911 N N 0.809 119.601 118.700 0.153 0.000 2.449 911 N HA 0.048 4.786 4.740 -0.003 0.000 0.191 911 N C 1.069 176.627 175.510 0.081 0.000 1.161 911 N CA 0.592 53.736 53.050 0.156 0.000 0.863 911 N CB 0.111 38.727 38.487 0.214 0.000 0.980 911 N HN 0.427 nan 8.380 nan 0.000 0.458 912 G N -0.270 108.548 108.800 0.030 0.000 2.199 912 G HA2 -0.310 3.648 3.960 -0.003 0.000 0.254 912 G HA3 -0.310 3.648 3.960 -0.003 0.000 0.254 912 G C 0.027 174.919 174.900 -0.013 0.000 0.982 912 G CA 0.038 45.134 45.100 -0.006 0.000 0.632 912 G HN 0.478 nan 8.290 nan 0.000 0.529 913 R N -0.576 119.940 120.500 0.026 0.000 2.457 913 R HA 0.568 4.906 4.340 -0.003 0.000 0.284 913 R C -0.435 175.779 176.300 -0.143 0.000 1.024 913 R CA -0.650 55.421 56.100 -0.049 0.000 1.025 913 R CB 0.561 30.774 30.300 -0.146 0.000 1.063 913 R HN 0.073 nan 8.270 nan 0.000 0.493 914 F N 2.356 122.182 119.950 -0.206 0.000 2.427 914 F HA 0.242 4.767 4.527 -0.003 0.000 0.352 914 F C -0.098 175.526 175.800 -0.294 0.000 1.100 914 F CA 0.448 58.365 58.000 -0.138 0.000 1.191 914 F CB 0.457 39.380 39.000 -0.129 0.000 1.128 914 F HN 0.332 nan 8.300 nan 0.000 0.533 915 Y N 0.492 120.933 120.300 0.235 0.000 2.588 915 Y HA 0.267 4.815 4.550 -0.003 0.000 0.343 915 Y C -0.251 175.790 175.900 0.236 0.000 1.065 915 Y CA -1.288 56.954 58.100 0.236 0.000 1.038 915 Y CB 1.527 40.170 38.460 0.306 0.000 1.297 915 Y HN 0.419 nan 8.280 nan 0.000 0.467 916 Q N 1.408 121.409 119.800 0.335 0.000 2.352 916 Q HA 0.439 4.777 4.340 -0.003 0.000 0.260 916 Q C -1.037 175.028 176.000 0.109 0.000 0.976 916 Q CA 0.096 56.008 55.803 0.181 0.000 0.881 916 Q CB 0.601 29.418 28.738 0.130 0.000 1.235 916 Q HN 0.816 nan 8.270 nan 0.000 0.419 917 C N 1.923 121.204 119.300 -0.032 0.000 3.205 917 C HA 0.653 5.111 4.460 -0.003 0.000 0.372 917 C C -0.865 174.047 174.990 -0.131 0.000 1.892 917 C CA -0.647 58.246 59.018 -0.209 0.000 1.516 917 C CB 2.124 29.650 27.740 -0.356 0.000 2.371 917 C HN 0.893 nan 8.230 nan 0.000 0.468 918 E N 0.512 120.614 120.200 -0.163 0.000 2.415 918 E HA 0.308 4.656 4.350 -0.003 0.000 0.302 918 E C -1.629 174.914 176.600 -0.094 0.000 0.907 918 E CA -0.019 56.325 56.400 -0.094 0.000 0.798 918 E CB 2.008 31.668 29.700 -0.066 0.000 1.315 918 E HN 0.516 nan 8.360 nan 0.000 0.396 919 V N 3.613 123.494 119.914 -0.055 0.000 2.529 919 V HA 0.042 4.161 4.120 -0.003 0.000 0.292 919 V C 1.346 177.439 176.094 -0.001 0.000 1.028 919 V CA -0.021 62.271 62.300 -0.012 0.000 1.074 919 V CB 0.864 32.705 31.823 0.030 0.000 0.958 919 V HN 0.558 nan 8.190 nan 0.000 0.481 920 V N 3.880 123.797 119.914 0.005 0.000 2.581 920 V HA 0.199 4.317 4.120 -0.003 0.000 0.240 920 V C 0.975 177.085 176.094 0.026 0.000 1.054 920 V CA 0.885 63.189 62.300 0.008 0.000 1.076 920 V CB -0.229 31.595 31.823 0.002 0.000 0.748 920 V HN 0.819 nan 8.190 nan 0.000 0.474 921 R N -0.392 120.132 120.500 0.040 0.000 2.686 921 R HA 0.667 5.005 4.340 -0.003 0.000 0.283 921 R C -1.656 174.684 176.300 0.066 0.000 0.978 921 R CA -0.601 55.524 56.100 0.042 0.000 0.897 921 R CB 2.174 32.490 30.300 0.026 0.000 1.192 921 R HN 0.158 nan 8.270 nan 0.000 0.457 922 L N 1.958 123.210 121.223 0.049 0.000 2.282 922 L HA 0.526 4.864 4.340 -0.003 0.000 0.288 922 L C 0.371 177.225 176.870 -0.026 0.000 1.033 922 L CA -0.374 54.471 54.840 0.007 0.000 0.807 922 L CB 1.735 43.811 42.059 0.028 0.000 1.209 922 L HN 0.733 nan 8.230 nan 0.000 0.423 923 T N -1.346 113.168 114.554 -0.066 0.000 2.901 923 T HA 0.680 5.029 4.350 -0.003 0.000 0.293 923 T C -0.321 174.340 174.700 -0.065 0.000 1.084 923 T CA -0.721 61.354 62.100 -0.042 0.000 1.008 923 T CB 1.973 70.832 68.868 -0.014 0.000 1.170 923 T HN 0.373 nan 8.240 nan 0.000 0.509 924 T N 1.976 116.514 114.554 -0.026 0.000 2.792 924 T HA 0.525 4.873 4.350 -0.003 0.000 0.280 924 T C -0.733 173.982 174.700 0.025 0.000 0.990 924 T CA -0.718 61.378 62.100 -0.008 0.000 0.960 924 T CB 1.246 70.117 68.868 0.004 0.000 0.939 924 T HN 0.677 nan 8.240 nan 0.000 0.439 925 E N 1.765 122.005 120.200 0.066 0.000 2.171 925 E HA 0.393 4.742 4.350 -0.003 0.000 0.271 925 E C -0.518 176.161 176.600 0.132 0.000 0.916 925 E CA -0.685 55.760 56.400 0.075 0.000 0.774 925 E CB 1.573 31.359 29.700 0.143 0.000 1.128 925 E HN 0.421 nan 8.360 nan 0.000 0.403 926 T N 2.861 117.424 114.554 0.015 0.000 2.889 926 T HA 0.406 4.754 4.350 -0.003 0.000 0.291 926 T C -0.727 173.896 174.700 -0.128 0.000 0.995 926 T CA -0.108 62.039 62.100 0.078 0.000 1.092 926 T CB 0.199 69.116 68.868 0.083 0.000 0.954 926 T HN 0.181 nan 8.240 nan 0.000 0.506 927 F N 1.068 121.025 119.950 0.013 0.000 2.593 927 F HA 0.509 5.034 4.527 -0.002 0.000 0.320 927 F C -0.333 175.684 175.800 0.362 0.000 1.060 927 F CA -1.199 56.794 58.000 -0.011 0.000 0.940 927 F CB 1.571 40.558 39.000 -0.022 0.000 1.268 927 F HN 0.508 nan 8.300 nan 0.000 0.475 928 Y N 0.770 121.268 120.300 0.331 0.000 2.341 928 Y HA 0.273 4.821 4.550 -0.003 0.000 0.338 928 Y C -0.141 175.979 175.900 0.368 0.000 0.965 928 Y CA -1.042 57.301 58.100 0.406 0.000 1.108 928 Y CB 1.885 40.602 38.460 0.429 0.000 1.180 928 Y HN 0.494 nan 8.280 nan 0.000 0.458 929 E N 4.348 124.786 120.200 0.395 0.000 2.130 929 E HA 0.404 4.752 4.350 -0.003 0.000 0.284 929 E C -1.352 175.287 176.600 0.065 0.000 1.018 929 E CA -0.551 56.007 56.400 0.263 0.000 0.817 929 E CB 1.021 30.878 29.700 0.261 0.000 1.078 929 E HN 0.512 nan 8.360 nan 0.000 0.396 930 V N 1.925 121.917 119.914 0.129 0.000 2.914 930 V HA 0.574 4.692 4.120 -0.003 0.000 0.314 930 V C -0.652 175.386 176.094 -0.094 0.000 1.084 930 V CA -1.178 61.106 62.300 -0.026 0.000 0.963 930 V CB 2.041 33.823 31.823 -0.067 0.000 1.025 930 V HN 0.564 nan 8.190 nan 0.000 0.432 931 N N 1.759 120.373 118.700 -0.143 0.000 2.456 931 N HA 0.566 5.304 4.740 -0.003 0.000 0.288 931 N C -1.068 174.303 175.510 -0.231 0.000 1.059 931 N CA -0.091 52.907 53.050 -0.087 0.000 0.946 931 N CB 1.814 40.280 38.487 -0.035 0.000 1.150 931 N HN 0.706 nan 8.380 nan 0.000 0.479 932 F N 0.162 120.133 119.950 0.034 0.000 2.380 932 F HA 0.134 4.659 4.527 -0.003 0.000 0.321 932 F C 1.843 177.633 175.800 -0.017 0.000 1.103 932 F CA -0.684 57.299 58.000 -0.029 0.000 1.067 932 F CB 0.852 39.755 39.000 -0.162 0.000 1.265 932 F HN 0.357 nan 8.300 nan 0.000 0.517 933 D N 0.668 121.228 120.400 0.268 0.000 2.362 933 D HA -0.152 4.486 4.640 -0.003 0.000 0.215 933 D C 0.007 176.360 176.300 0.089 0.000 0.978 933 D CA 1.360 55.449 54.000 0.148 0.000 0.921 933 D CB -0.431 40.462 40.800 0.155 0.000 0.895 933 D HN 0.512 nan 8.370 nan 0.000 0.494 934 D N -2.941 117.507 120.400 0.081 0.000 2.945 934 D HA 0.385 5.023 4.640 -0.003 0.000 0.369 934 D C 1.042 177.364 176.300 0.038 0.000 1.294 934 D CA -0.174 53.844 54.000 0.031 0.000 0.778 934 D CB 0.328 41.115 40.800 -0.021 0.000 1.188 934 D HN -0.050 nan 8.370 nan 0.000 0.479 935 G N -0.101 108.735 108.800 0.061 0.000 2.196 935 G HA2 -0.355 3.603 3.960 -0.003 0.000 0.268 935 G HA3 -0.355 3.603 3.960 -0.003 0.000 0.268 935 G C 0.579 175.541 174.900 0.104 0.000 0.975 935 G CA 0.686 45.824 45.100 0.063 0.000 0.648 935 G HN 0.770 nan 8.290 nan 0.000 0.538 936 S N -0.402 115.373 115.700 0.126 0.000 2.707 936 S HA 0.881 5.349 4.470 -0.003 0.000 0.276 936 S C -0.129 174.667 174.600 0.328 0.000 1.179 936 S CA 0.241 58.540 58.200 0.166 0.000 0.992 936 S CB 1.055 64.266 63.200 0.018 0.000 1.030 936 S HN 1.619 nan 8.310 nan 0.000 0.554 937 F N -0.131 119.896 119.950 0.129 0.000 2.715 937 F HA 0.804 5.329 4.527 -0.002 0.000 0.318 937 F C -0.855 175.075 175.800 0.216 0.000 1.141 937 F CA -0.759 57.320 58.000 0.132 0.000 0.950 937 F CB 1.236 40.259 39.000 0.038 0.000 1.374 937 F HN 0.564 nan 8.300 nan 0.000 0.477 938 S N 0.199 115.884 115.700 -0.024 0.000 2.540 938 S HA 0.489 4.957 4.470 -0.003 0.000 0.275 938 S C -1.223 173.477 174.600 0.166 0.000 1.123 938 S CA -0.178 57.978 58.200 -0.073 0.000 0.907 938 S CB 1.517 64.953 63.200 0.393 0.000 1.081 938 S HN 0.914 nan 8.310 nan 0.000 0.476 939 D N 1.866 122.343 120.400 0.129 0.000 2.479 939 D HA 0.121 4.760 4.640 -0.003 0.000 0.218 939 D C 0.236 176.679 176.300 0.238 0.000 1.177 939 D CA -0.204 53.974 54.000 0.296 0.000 0.830 939 D CB -0.649 40.352 40.800 0.334 0.000 1.014 939 D HN 0.564 nan 8.370 nan 0.000 0.503 940 N N 0.113 118.967 118.700 0.256 0.000 2.338 940 N HA 0.181 4.919 4.740 -0.003 0.000 0.251 940 N C -0.480 175.336 175.510 0.510 0.000 1.199 940 N CA -0.442 52.822 53.050 0.356 0.000 0.879 940 N CB 0.184 38.763 38.487 0.153 0.000 1.159 940 N HN 0.056 nan 8.380 nan 0.000 0.514 941 L N 1.067 122.541 121.223 0.420 0.000 2.326 941 L HA 0.374 4.712 4.340 -0.003 0.000 0.278 941 L C -0.308 176.596 176.870 0.057 0.000 1.092 941 L CA -0.984 54.052 54.840 0.326 0.000 0.810 941 L CB 0.470 42.768 42.059 0.397 0.000 1.153 941 L HN 0.139 nan 8.230 nan 0.000 0.439 942 Y N 3.653 123.883 120.300 -0.116 0.000 2.301 942 Y HA 0.146 4.695 4.550 -0.002 0.000 0.328 942 Y C -1.335 174.334 175.900 -0.386 0.000 1.242 942 Y CA -1.715 56.163 58.100 -0.369 0.000 1.323 942 Y CB 0.080 38.347 38.460 -0.321 0.000 1.266 942 Y HN 0.479 nan 8.280 nan 0.000 0.527 943 P HA -0.252 nan 4.420 nan 0.000 0.216 943 P C 1.085 178.284 177.300 -0.169 0.000 1.154 943 P CA 2.094 64.776 63.100 -0.697 0.000 0.865 943 P CB 0.214 31.527 31.700 -0.644 0.000 0.789 944 E N -0.590 119.551 120.200 -0.099 0.000 2.333 944 E HA -0.178 4.171 4.350 -0.003 0.000 0.198 944 E C 0.938 177.544 176.600 0.010 0.000 1.007 944 E CA 1.035 57.409 56.400 -0.043 0.000 0.845 944 E CB -1.028 28.627 29.700 -0.075 0.000 0.766 944 E HN 0.367 nan 8.360 nan 0.000 0.507 945 D N 1.056 121.490 120.400 0.058 0.000 2.277 945 D HA 0.002 4.640 4.640 -0.003 0.000 0.208 945 D C 0.685 177.079 176.300 0.158 0.000 0.962 945 D CA 0.258 54.335 54.000 0.128 0.000 0.865 945 D CB 0.267 41.194 40.800 0.211 0.000 0.939 945 D HN 0.184 nan 8.370 nan 0.000 0.510 946 I N 2.848 123.505 120.570 0.145 0.000 2.483 946 I HA -0.061 4.107 4.170 -0.003 0.000 0.291 946 I C 1.781 177.958 176.117 0.101 0.000 1.112 946 I CA 0.168 61.554 61.300 0.142 0.000 1.350 946 I CB 0.715 38.801 38.000 0.143 0.000 1.419 946 I HN -0.167 nan 8.210 nan 0.000 0.523 947 V N 3.242 123.216 119.914 0.100 0.000 3.174 947 V HA -0.035 4.083 4.120 -0.003 0.000 0.254 947 V C 1.895 178.026 176.094 0.063 0.000 1.120 947 V CA 1.094 63.438 62.300 0.073 0.000 1.114 947 V CB -0.156 31.709 31.823 0.069 0.000 0.756 947 V HN 0.736 nan 8.190 nan 0.000 0.467 948 S N 1.278 117.018 115.700 0.067 0.000 2.419 948 S HA -0.109 4.359 4.470 -0.003 0.000 0.233 948 S C 0.981 175.609 174.600 0.046 0.000 1.016 948 S CA 1.077 59.308 58.200 0.052 0.000 0.974 948 S CB -0.556 62.674 63.200 0.050 0.000 0.786 948 S HN 0.982 nan 8.310 nan 0.000 0.492 949 Q N -0.589 119.245 119.800 0.056 0.000 2.693 949 Q HA 0.475 4.813 4.340 -0.003 0.000 0.306 949 Q C -2.147 173.914 176.000 0.101 0.000 0.969 949 Q CA -0.967 54.879 55.803 0.071 0.000 0.757 949 Q CB 0.761 29.527 28.738 0.046 0.000 1.494 949 Q HN -0.009 nan 8.270 nan 0.000 0.459 950 D N 0.355 120.859 120.400 0.174 0.000 2.485 950 D HA 0.296 4.934 4.640 -0.003 0.000 0.221 950 D C -0.153 176.249 176.300 0.169 0.000 1.112 950 D CA -0.370 53.728 54.000 0.163 0.000 0.911 950 D CB 0.445 41.362 40.800 0.195 0.000 1.019 950 D HN 0.598 nan 8.370 nan 0.000 0.516 951 C N 3.088 122.451 119.300 0.104 0.000 2.673 951 C HA 0.130 4.589 4.460 -0.003 0.000 0.264 951 C C 2.319 177.342 174.990 0.055 0.000 1.304 951 C CA -0.407 58.688 59.018 0.129 0.000 1.727 951 C CB -0.466 27.410 27.740 0.227 0.000 1.932 951 C HN 0.629 nan 8.230 nan 0.000 0.563 952 L N 0.872 122.080 121.223 -0.025 0.000 2.179 952 L HA -0.045 4.293 4.340 -0.003 0.000 0.208 952 L C 2.515 179.314 176.870 -0.119 0.000 1.096 952 L CA 1.756 56.554 54.840 -0.071 0.000 0.779 952 L CB -0.744 41.264 42.059 -0.086 0.000 0.922 952 L HN 0.396 nan 8.230 nan 0.000 0.443 953 Q N -1.231 118.434 119.800 -0.225 0.000 2.259 953 Q HA -0.027 4.311 4.340 -0.003 0.000 0.201 953 Q C 1.851 177.572 176.000 -0.465 0.000 0.938 953 Q CA 1.108 56.635 55.803 -0.460 0.000 0.872 953 Q CB 0.395 28.660 28.738 -0.789 0.000 0.971 953 Q HN 0.472 nan 8.270 nan 0.000 0.494 954 F N -0.892 119.061 119.950 0.006 0.000 2.727 954 F HA 0.326 4.851 4.527 -0.003 0.000 0.302 954 F C 1.097 176.900 175.800 0.005 0.000 1.107 954 F CA 0.246 58.247 58.000 0.002 0.000 1.277 954 F CB 1.277 40.273 39.000 -0.007 0.000 1.079 954 F HN 0.091 nan 8.300 nan 0.000 0.594 955 G N 0.679 109.583 108.800 0.172 0.000 2.541 955 G HA2 -0.052 3.906 3.960 -0.003 0.000 0.686 955 G HA3 -0.052 3.906 3.960 -0.003 0.000 0.686 955 G C -3.096 171.844 174.900 0.068 0.000 1.286 955 G CA -1.559 43.615 45.100 0.123 0.000 0.894 955 G HN -0.164 nan 8.290 nan 0.000 0.575 956 P HA 0.361 nan 4.420 nan 0.000 0.272 956 P C -2.136 174.871 177.300 -0.489 0.000 1.240 956 P CA -0.830 61.969 63.100 -0.501 0.000 0.791 956 P CB -0.121 31.144 31.700 -0.725 0.000 0.978 957 P HA 0.116 nan 4.420 nan 0.000 0.271 957 P C -0.580 176.588 177.300 -0.220 0.000 1.244 957 P CA -0.165 62.669 63.100 -0.444 0.000 0.793 957 P CB 0.103 31.513 31.700 -0.483 0.000 0.984 958 A N 0.475 123.270 122.820 -0.041 0.000 2.498 958 A HA 0.091 4.409 4.320 -0.003 0.000 0.239 958 A C 0.528 178.244 177.584 0.221 0.000 1.068 958 A CA -0.223 51.853 52.037 0.066 0.000 0.766 958 A CB -0.601 18.415 19.000 0.026 0.000 1.003 958 A HN 0.639 nan 8.150 nan 0.000 0.497 959 E N 1.393 121.726 120.200 0.222 0.000 2.437 959 E HA 0.317 4.665 4.350 -0.003 0.000 0.263 959 E C 1.146 177.780 176.600 0.058 0.000 1.030 959 E CA 0.621 57.091 56.400 0.118 0.000 0.934 959 E CB 0.066 29.736 29.700 -0.050 0.000 0.943 959 E HN 1.693 nan 8.360 nan 0.000 0.444 960 G N 2.992 111.805 108.800 0.022 0.000 2.168 960 G HA2 -0.373 3.585 3.960 -0.003 0.000 0.263 960 G HA3 -0.373 3.585 3.960 -0.003 0.000 0.263 960 G C 0.104 175.031 174.900 0.045 0.000 0.977 960 G CA 0.593 45.702 45.100 0.015 0.000 0.659 960 G HN 0.679 nan 8.290 nan 0.000 0.533 961 E N 0.115 120.370 120.200 0.092 0.000 2.289 961 E HA 0.472 4.820 4.350 -0.003 0.000 0.278 961 E C 0.696 177.336 176.600 0.066 0.000 1.032 961 E CA -0.684 55.756 56.400 0.067 0.000 0.854 961 E CB 0.972 30.702 29.700 0.051 0.000 1.046 961 E HN 0.098 nan 8.360 nan 0.000 0.409 962 V N 5.701 125.640 119.914 0.042 0.000 2.529 962 V HA 0.099 4.217 4.120 -0.003 0.000 0.292 962 V C 0.033 176.155 176.094 0.047 0.000 1.028 962 V CA 0.266 62.592 62.300 0.044 0.000 1.074 962 V CB 0.505 32.349 31.823 0.036 0.000 0.958 962 V HN 0.512 nan 8.190 nan 0.000 0.481 963 V N 4.060 124.010 119.914 0.061 0.000 2.962 963 V HA 0.678 4.796 4.120 -0.003 0.000 0.313 963 V C -0.885 175.266 176.094 0.096 0.000 1.099 963 V CA -0.971 61.369 62.300 0.068 0.000 0.971 963 V CB 2.444 34.310 31.823 0.071 0.000 1.028 963 V HN 0.644 nan 8.190 nan 0.000 0.430 964 Q N 2.291 122.153 119.800 0.104 0.000 2.314 964 Q HA 0.646 4.984 4.340 -0.003 0.000 0.259 964 Q C -0.512 175.594 176.000 0.176 0.000 0.951 964 Q CA -0.269 55.616 55.803 0.136 0.000 0.909 964 Q CB 1.978 30.774 28.738 0.097 0.000 1.236 964 Q HN 1.113 nan 8.270 nan 0.000 0.444 965 V N 2.553 122.629 119.914 0.269 0.000 2.604 965 V HA 0.523 4.641 4.120 -0.003 0.000 0.305 965 V C -0.598 175.745 176.094 0.414 0.000 1.043 965 V CA -1.031 61.471 62.300 0.336 0.000 0.888 965 V CB 2.052 34.099 31.823 0.372 0.000 0.995 965 V HN 0.782 nan 8.190 nan 0.000 0.429 966 R N 6.502 127.205 120.500 0.339 0.000 2.216 966 R HA 0.226 4.564 4.340 -0.003 0.000 0.332 966 R C -0.255 176.321 176.300 0.459 0.000 1.056 966 R CA -0.462 55.832 56.100 0.324 0.000 0.901 966 R CB 0.504 30.914 30.300 0.183 0.000 1.039 966 R HN 0.924 nan 8.270 nan 0.000 0.456 967 W N 3.989 125.461 121.300 0.286 0.000 2.089 967 W HA -0.027 4.631 4.660 -0.003 0.000 0.362 967 W C 1.191 177.794 176.519 0.139 0.000 1.362 967 W CA 0.046 57.524 57.345 0.221 0.000 1.460 967 W CB 1.023 30.609 29.460 0.210 0.000 1.204 967 W HN 0.722 nan 8.180 nan 0.000 0.657 968 T N -1.092 112.914 114.554 -0.913 0.000 2.822 968 T HA -0.315 4.033 4.350 -0.003 0.000 0.270 968 T C 0.926 175.427 174.700 -0.331 0.000 1.064 968 T CA 1.898 63.581 62.100 -0.695 0.000 1.131 968 T CB -0.472 67.819 68.868 -0.961 0.000 0.858 968 T HN 0.499 nan 8.240 nan 0.000 0.483 969 D N 0.971 121.255 120.400 -0.193 0.000 2.324 969 D HA 0.204 4.842 4.640 -0.003 0.000 0.235 969 D C 1.639 177.977 176.300 0.063 0.000 1.095 969 D CA 0.487 54.498 54.000 0.018 0.000 0.871 969 D CB -0.998 39.906 40.800 0.174 0.000 0.906 969 D HN 0.636 nan 8.370 nan 0.000 0.522 970 G N -0.219 108.615 108.800 0.058 0.000 2.189 970 G HA2 -0.295 3.663 3.960 -0.003 0.000 0.267 970 G HA3 -0.295 3.663 3.960 -0.003 0.000 0.267 970 G C 0.103 175.050 174.900 0.078 0.000 0.975 970 G CA 0.189 45.322 45.100 0.056 0.000 0.644 970 G HN 0.408 nan 8.290 nan 0.000 0.537 971 Q N -0.201 119.678 119.800 0.130 0.000 2.227 971 Q HA 0.619 4.957 4.340 -0.003 0.000 0.245 971 Q C 0.362 176.321 176.000 -0.068 0.000 0.926 971 Q CA -0.647 55.149 55.803 -0.012 0.000 0.895 971 Q CB 1.946 30.617 28.738 -0.111 0.000 1.230 971 Q HN 0.280 nan 8.270 nan 0.000 0.450 972 V N 2.789 122.583 119.914 -0.200 0.000 2.432 972 V HA 0.337 4.455 4.120 -0.003 0.000 0.275 972 V C -0.757 175.147 176.094 -0.317 0.000 1.043 972 V CA -0.458 61.781 62.300 -0.102 0.000 0.925 972 V CB 0.001 31.818 31.823 -0.010 0.000 0.985 972 V HN 0.559 nan 8.190 nan 0.000 0.466 973 Y N 1.599 122.002 120.300 0.172 0.000 2.499 973 Y HA 0.669 5.217 4.550 -0.002 0.000 0.347 973 Y C 0.815 176.858 175.900 0.239 0.000 0.987 973 Y CA -0.710 57.492 58.100 0.168 0.000 1.044 973 Y CB 1.966 40.487 38.460 0.102 0.000 1.245 973 Y HN 0.734 nan 8.280 nan 0.000 0.461 974 G N 0.880 109.886 108.800 0.344 0.000 2.406 974 G HA2 0.550 4.508 3.960 -0.003 0.000 0.251 974 G HA3 0.550 4.508 3.960 -0.003 0.000 0.251 974 G C -0.695 174.362 174.900 0.262 0.000 1.271 974 G CA 0.324 45.569 45.100 0.242 0.000 0.859 974 G HN 0.869 nan 8.290 nan 0.000 0.540 975 A N 2.241 125.142 122.820 0.135 0.000 2.536 975 A HA 0.846 5.164 4.320 -0.003 0.000 0.293 975 A C -0.835 176.753 177.584 0.006 0.000 1.119 975 A CA -0.843 51.196 52.037 0.004 0.000 0.654 975 A CB 1.334 20.166 19.000 -0.280 0.000 1.291 975 A HN 0.624 nan 8.150 nan 0.000 0.439 976 K N -0.144 120.240 120.400 -0.027 0.000 2.371 976 K HA 0.583 4.901 4.320 -0.003 0.000 0.251 976 K C -1.349 175.285 176.600 0.057 0.000 0.934 976 K CA -0.458 55.843 56.287 0.023 0.000 0.798 976 K CB 2.068 34.571 32.500 0.005 0.000 1.204 976 K HN 0.528 nan 8.250 nan 0.000 0.427 977 F N 2.605 122.511 119.950 -0.073 0.000 2.418 977 F HA 0.129 4.655 4.527 -0.002 0.000 0.341 977 F C 0.518 176.266 175.800 -0.088 0.000 1.120 977 F CA 0.053 57.999 58.000 -0.090 0.000 1.232 977 F CB 0.817 39.746 39.000 -0.118 0.000 1.175 977 F HN 0.277 nan 8.300 nan 0.000 0.569 978 V N 2.740 122.130 119.914 -0.873 0.000 3.134 978 V HA 0.592 4.710 4.120 -0.003 0.000 0.222 978 V C 0.198 175.663 176.094 -1.049 0.000 1.247 978 V CA 0.558 62.444 62.300 -0.689 0.000 1.281 978 V CB -0.008 31.590 31.823 -0.375 0.000 1.169 978 V HN 0.943 nan 8.190 nan 0.000 0.512 979 A N -0.499 121.554 122.820 -1.279 0.000 2.601 979 A HA 0.695 5.014 4.320 -0.003 0.000 0.291 979 A C -0.845 176.339 177.584 -0.666 0.000 1.075 979 A CA 0.100 51.537 52.037 -1.000 0.000 0.671 979 A CB 1.528 20.166 19.000 -0.603 0.000 1.277 979 A HN 0.163 nan 8.150 nan 0.000 0.417 980 S N -0.090 115.473 115.700 -0.228 0.000 2.422 980 S HA 0.513 4.982 4.470 -0.003 0.000 0.298 980 S C -0.845 173.750 174.600 -0.008 0.000 1.118 980 S CA -0.216 58.059 58.200 0.125 0.000 1.083 980 S CB -0.256 63.088 63.200 0.239 0.000 0.971 980 S HN 0.612 nan 8.310 nan 0.000 0.478 981 H N 5.419 124.661 119.070 0.287 0.000 2.746 981 H HA 0.347 4.901 4.556 -0.003 0.000 0.269 981 H C -2.306 173.153 175.328 0.217 0.000 1.248 981 H CA -1.773 54.390 56.048 0.191 0.000 1.258 981 H CB 0.861 30.706 29.762 0.139 0.000 1.441 981 H HN 0.477 nan 8.280 nan 0.000 0.508 982 P HA 0.141 nan 4.420 nan 0.000 0.287 982 P C -0.364 177.025 177.300 0.149 0.000 1.307 982 P CA 0.030 63.249 63.100 0.199 0.000 0.777 982 P CB 1.090 32.874 31.700 0.139 0.000 0.883 983 I N 2.314 122.970 120.570 0.143 0.000 2.603 983 I HA 0.296 4.464 4.170 -0.003 0.000 0.300 983 I C 0.450 176.565 176.117 -0.003 0.000 1.017 983 I CA -1.198 60.136 61.300 0.057 0.000 1.098 983 I CB 2.197 40.196 38.000 -0.002 0.000 1.279 983 I HN 0.200 nan 8.210 nan 0.000 0.437 984 Q N 6.151 125.910 119.800 -0.068 0.000 2.307 984 Q HA 0.358 4.696 4.340 -0.003 0.000 0.259 984 Q C -1.220 174.529 176.000 -0.418 0.000 0.998 984 Q CA 0.317 55.995 55.803 -0.208 0.000 0.923 984 Q CB 0.642 29.274 28.738 -0.177 0.000 1.196 984 Q HN 0.398 nan 8.270 nan 0.000 0.416 985 M N 4.215 123.542 119.600 -0.455 0.000 2.528 985 M HA 0.379 4.858 4.480 -0.003 0.000 0.321 985 M C -1.240 174.731 176.300 -0.548 0.000 1.153 985 M CA -0.547 54.515 55.300 -0.397 0.000 0.951 985 M CB 1.738 34.276 32.600 -0.103 0.000 1.705 985 M HN 0.612 nan 8.290 nan 0.000 0.451 986 Y N 0.392 120.712 120.300 0.033 0.000 2.326 986 Y HA 0.356 4.904 4.550 -0.003 0.000 0.329 986 Y C 0.129 176.032 175.900 0.005 0.000 0.973 986 Y CA -0.763 57.347 58.100 0.016 0.000 1.162 986 Y CB 1.475 39.943 38.460 0.013 0.000 1.147 986 Y HN 0.573 nan 8.280 nan 0.000 0.456 987 Q N 4.064 123.936 119.800 0.120 0.000 2.296 987 Q HA 0.477 4.815 4.340 -0.003 0.000 0.263 987 Q C -0.964 175.047 176.000 0.019 0.000 1.026 987 Q CA -0.617 55.222 55.803 0.060 0.000 0.912 987 Q CB 0.766 29.526 28.738 0.037 0.000 1.198 987 Q HN 0.651 nan 8.270 nan 0.000 0.407 988 V N 1.084 120.974 119.914 -0.040 0.000 2.555 988 V HA 0.624 4.742 4.120 -0.003 0.000 0.302 988 V C -0.694 175.215 176.094 -0.308 0.000 1.038 988 V CA -0.915 61.270 62.300 -0.191 0.000 0.887 988 V CB 1.757 33.409 31.823 -0.285 0.000 0.991 988 V HN 0.841 nan 8.190 nan 0.000 0.434 989 E N 2.401 122.395 120.200 -0.345 0.000 2.227 989 E HA 0.634 4.983 4.350 -0.003 0.000 0.268 989 E C -1.625 174.724 176.600 -0.419 0.000 0.907 989 E CA -0.683 55.556 56.400 -0.269 0.000 0.786 989 E CB 1.964 31.610 29.700 -0.089 0.000 1.191 989 E HN 0.677 nan 8.360 nan 0.000 0.411 990 F N 1.200 121.148 119.950 -0.003 0.000 2.525 990 F HA 0.232 4.757 4.527 -0.003 0.000 0.346 990 F C 1.605 177.370 175.800 -0.059 0.000 1.072 990 F CA -0.660 57.317 58.000 -0.037 0.000 1.033 990 F CB 0.488 39.439 39.000 -0.081 0.000 1.324 990 F HN 0.520 nan 8.300 nan 0.000 0.491 991 E N 0.601 120.876 120.200 0.126 0.000 2.136 991 E HA -0.277 4.071 4.350 -0.003 0.000 0.202 991 E C 1.512 178.122 176.600 0.018 0.000 1.019 991 E CA 2.360 58.783 56.400 0.038 0.000 0.819 991 E CB -0.430 29.266 29.700 -0.006 0.000 0.739 991 E HN 0.669 nan 8.360 nan 0.000 0.458 992 D N -1.837 118.566 120.400 0.005 0.000 2.120 992 D HA 0.028 4.666 4.640 -0.003 0.000 0.202 992 D C 1.319 177.643 176.300 0.039 0.000 0.972 992 D CA 1.180 55.183 54.000 0.004 0.000 0.837 992 D CB -0.439 40.347 40.800 -0.023 0.000 0.989 992 D HN 0.282 nan 8.370 nan 0.000 0.469 993 G N -0.264 108.589 108.800 0.088 0.000 2.157 993 G HA2 -0.122 3.837 3.960 -0.003 0.000 0.118 993 G HA3 -0.122 3.837 3.960 -0.003 0.000 0.118 993 G C 0.155 175.113 174.900 0.098 0.000 1.032 993 G CA 0.090 45.237 45.100 0.078 0.000 0.697 993 G HN 0.722 nan 8.290 nan 0.000 0.495 994 S N -0.614 115.184 115.700 0.163 0.000 2.600 994 S HA 0.734 5.202 4.470 -0.003 0.000 0.265 994 S C -0.073 174.677 174.600 0.250 0.000 1.325 994 S CA -0.088 58.212 58.200 0.167 0.000 1.002 994 S CB 1.838 65.121 63.200 0.139 0.000 0.921 994 S HN 0.541 nan 8.310 nan 0.000 0.554 995 Q N 0.135 120.037 119.800 0.169 0.000 2.309 995 Q HA 0.576 4.915 4.340 -0.003 0.000 0.273 995 Q C -1.634 174.436 176.000 0.116 0.000 1.040 995 Q CA -0.433 55.448 55.803 0.129 0.000 0.834 995 Q CB 2.164 30.935 28.738 0.054 0.000 1.345 995 Q HN 0.655 nan 8.270 nan 0.000 0.414 996 L N 1.481 122.776 121.223 0.121 0.000 2.401 996 L HA 0.609 4.947 4.340 -0.003 0.000 0.266 996 L C -0.783 176.132 176.870 0.074 0.000 0.991 996 L CA -1.163 53.737 54.840 0.099 0.000 0.818 996 L CB 2.384 44.528 42.059 0.142 0.000 1.321 996 L HN 0.328 nan 8.230 nan 0.000 0.413 997 V N 3.800 123.758 119.914 0.073 0.000 2.334 997 V HA 0.325 4.443 4.120 -0.003 0.000 0.267 997 V C 0.273 176.424 176.094 0.095 0.000 1.040 997 V CA -0.513 61.835 62.300 0.081 0.000 0.866 997 V CB 1.115 32.984 31.823 0.076 0.000 1.019 997 V HN 0.522 nan 8.190 nan 0.000 0.468 998 V N 2.989 122.970 119.914 0.112 0.000 3.234 998 V HA 0.735 4.853 4.120 -0.003 0.000 0.317 998 V C -0.005 176.181 176.094 0.152 0.000 1.147 998 V CA -1.093 61.278 62.300 0.117 0.000 1.037 998 V CB 1.739 33.631 31.823 0.115 0.000 1.148 998 V HN 0.784 nan 8.190 nan 0.000 0.455 999 K N -0.061 120.429 120.400 0.151 0.000 2.526 999 K HA 0.562 4.880 4.320 -0.003 0.000 0.256 999 K C 0.963 177.803 176.600 0.401 0.000 1.035 999 K CA -0.804 55.593 56.287 0.184 0.000 1.011 999 K CB 0.857 33.396 32.500 0.066 0.000 1.343 999 K HN 0.470 nan 8.250 nan 0.000 0.510 1000 R N 0.707 121.474 120.500 0.444 0.000 2.066 1000 R HA -0.090 4.248 4.340 -0.003 0.000 0.232 1000 R C 0.259 176.709 176.300 0.250 0.000 1.131 1000 R CA 2.010 58.415 56.100 0.508 0.000 0.955 1000 R CB -0.804 29.762 30.300 0.444 0.000 0.851 1000 R HN 0.782 nan 8.270 nan 0.000 0.432 1001 D N 0.219 120.737 120.400 0.195 0.000 2.400 1001 D HA 0.034 4.672 4.640 -0.003 0.000 0.243 1001 D C -0.227 176.219 176.300 0.244 0.000 1.184 1001 D CA 0.363 54.472 54.000 0.183 0.000 0.853 1001 D CB 0.313 41.180 40.800 0.112 0.000 0.944 1001 D HN 0.269 nan 8.370 nan 0.000 0.501 1002 D N -0.718 119.827 120.400 0.243 0.000 2.474 1002 D HA 0.080 4.718 4.640 -0.003 0.000 0.213 1002 D C -0.104 176.290 176.300 0.157 0.000 1.120 1002 D CA 0.133 54.252 54.000 0.199 0.000 0.836 1002 D CB 1.241 42.109 40.800 0.114 0.000 1.019 1002 D HN 0.010 nan 8.370 nan 0.000 0.507 1003 V N 2.095 122.150 119.914 0.235 0.000 2.417 1003 V HA 0.298 4.416 4.120 -0.003 0.000 0.291 1003 V C -0.945 175.391 176.094 0.403 0.000 1.024 1003 V CA -0.674 61.712 62.300 0.143 0.000 0.861 1003 V CB 1.434 33.181 31.823 -0.127 0.000 0.985 1003 V HN -0.045 nan 8.190 nan 0.000 0.436 1004 Y N 2.404 122.716 120.300 0.020 0.000 2.509 1004 Y HA 0.847 5.396 4.550 -0.002 0.000 0.341 1004 Y C 0.643 176.537 175.900 -0.010 0.000 1.038 1004 Y CA -1.261 56.850 58.100 0.018 0.000 1.089 1004 Y CB 2.366 40.862 38.460 0.060 0.000 1.241 1004 Y HN 0.728 nan 8.280 nan 0.000 0.468 1005 T N -0.371 114.260 114.554 0.128 0.000 2.589 1005 T HA 0.625 4.974 4.350 -0.003 0.000 0.261 1005 T C -0.861 173.859 174.700 0.033 0.000 0.936 1005 T CA -0.970 61.166 62.100 0.059 0.000 1.202 1005 T CB 0.695 69.572 68.868 0.014 0.000 1.576 1005 T HN 0.348 nan 8.240 nan 0.000 0.464 1006 L N 0.000 121.231 121.223 0.013 0.000 2.949 1006 L HA 0.000 4.338 4.340 -0.003 0.000 0.249 1006 L CA 0.000 54.841 54.840 0.002 0.000 0.813 1006 L CB 0.000 42.052 42.059 -0.011 0.000 0.961 1006 L HN 0.000 nan 8.230 nan 0.000 0.502