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 2qqr_1_B DATA FIRST_RESID 894 DATA SEQUENCE GHXQSITAGQ KVISKHKNGR FYQCEVVRLT TETFYEVNFD DGSFSDNLYP DATA SEQUENCE EDIVSQDCLQ FGPPAEGEVV QVRWTDGQVY GAKFVASHPI QXYQVEFEDG DATA SEQUENCE SQLVVKRDDV YTLDEELP 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 894 G HA2 0.000 nan 3.960 nan 0.000 0.244 894 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 894 G C 0.000 174.860 174.900 -0.066 0.000 0.946 894 G CA 0.000 44.913 45.100 -0.312 0.000 0.502 898 S N 2.428 118.129 115.700 0.001 0.000 2.601 898 S HA 0.581 5.051 4.470 0.000 0.000 0.271 898 S C 0.255 174.870 174.600 0.026 0.000 1.305 898 S CA -0.520 57.703 58.200 0.038 0.000 1.022 898 S CB 0.550 63.780 63.200 0.051 0.000 0.940 898 S HN 0.335 nan 8.310 nan 0.000 0.525 899 I N 3.085 123.682 120.570 0.046 0.000 2.404 899 I HA 0.383 4.553 4.170 0.000 0.000 0.293 899 I C 0.624 176.822 176.117 0.135 0.000 0.992 899 I CA -0.394 60.915 61.300 0.016 0.000 1.149 899 I CB 1.271 39.143 38.000 -0.213 0.000 1.315 899 I HN 0.684 nan 8.210 nan 0.000 0.446 900 T N 1.925 116.534 114.554 0.093 0.000 2.924 900 T HA 0.802 5.152 4.350 0.000 0.000 0.291 900 T C -0.006 174.749 174.700 0.092 0.000 1.045 900 T CA -0.902 61.259 62.100 0.101 0.000 1.015 900 T CB 1.970 70.874 68.868 0.060 0.000 1.103 900 T HN 0.664 nan 8.240 nan 0.000 0.496 901 A N 0.272 123.140 122.820 0.080 0.000 2.531 901 A HA 0.536 4.856 4.320 0.000 0.000 0.236 901 A C 1.652 179.258 177.584 0.037 0.000 1.062 901 A CA 0.439 52.510 52.037 0.058 0.000 0.760 901 A CB -1.272 17.750 19.000 0.037 0.000 0.995 901 A HN 2.401 nan 8.150 nan 0.000 0.501 902 G N 0.267 109.083 108.800 0.028 0.000 2.217 902 G HA2 -0.256 3.704 3.960 0.000 0.000 0.246 902 G HA3 -0.256 3.704 3.960 0.000 0.000 0.246 902 G C 0.414 175.324 174.900 0.016 0.000 0.990 902 G CA 0.579 45.689 45.100 0.017 0.000 0.627 902 G HN 1.132 nan 8.290 nan 0.000 0.522 903 Q N 1.029 120.842 119.800 0.021 0.000 2.304 903 Q HA 0.440 4.780 4.340 0.000 0.000 0.260 903 Q C 0.008 176.014 176.000 0.009 0.000 0.965 903 Q CA -0.505 55.308 55.803 0.016 0.000 0.898 903 Q CB 0.414 29.163 28.738 0.019 0.000 1.196 903 Q HN 0.100 nan 8.270 nan 0.000 0.402 904 K N 2.974 123.381 120.400 0.010 0.000 2.368 904 K HA 0.209 4.529 4.320 0.000 0.000 0.282 904 K C -0.167 176.445 176.600 0.020 0.000 1.035 904 K CA -0.001 56.293 56.287 0.012 0.000 0.973 904 K CB 0.661 33.174 32.500 0.020 0.000 0.957 904 K HN 0.530 nan 8.250 nan 0.000 0.474 905 V N -0.273 119.654 119.914 0.022 0.000 3.105 905 V HA 0.631 4.751 4.120 0.000 0.000 0.311 905 V C -0.321 175.832 176.094 0.097 0.000 1.287 905 V CA -1.223 61.107 62.300 0.050 0.000 1.066 905 V CB 1.724 33.561 31.823 0.024 0.000 1.105 905 V HN 0.548 nan 8.190 nan 0.000 0.462 906 I N 1.190 121.863 120.570 0.170 0.000 2.465 906 I HA 0.776 4.946 4.170 0.000 0.000 0.291 906 I C -0.165 176.206 176.117 0.424 0.000 1.014 906 I CA -0.075 61.381 61.300 0.260 0.000 1.093 906 I CB 1.821 39.922 38.000 0.168 0.000 1.267 906 I HN 0.859 nan 8.210 nan 0.000 0.431 907 S N 4.404 120.415 115.700 0.518 0.000 2.596 907 S HA 0.450 4.920 4.470 0.000 0.000 0.270 907 S C -1.242 173.652 174.600 0.490 0.000 1.155 907 S CA -0.875 57.654 58.200 0.548 0.000 0.827 907 S CB 1.632 65.044 63.200 0.353 0.000 1.130 907 S HN 0.466 nan 8.310 nan 0.000 0.467 908 K N 2.084 122.545 120.400 0.101 0.000 2.383 908 K HA 0.160 4.480 4.320 0.000 0.000 0.286 908 K C -0.053 176.602 176.600 0.092 0.000 1.051 908 K CA -0.165 56.051 56.287 -0.117 0.000 0.974 908 K CB 0.247 32.503 32.500 -0.408 0.000 0.968 908 K HN 0.629 nan 8.250 nan 0.000 0.475 909 H N 2.329 121.255 119.070 -0.240 0.000 2.745 909 H HA -0.054 4.502 4.556 -0.000 0.000 0.373 909 H C 1.330 176.436 175.328 -0.370 0.000 1.226 909 H CA 0.585 56.142 56.048 -0.818 0.000 1.435 909 H CB 0.971 30.229 29.762 -0.840 0.000 1.461 909 H HN 0.582 nan 8.280 nan 0.000 0.616 910 K N 1.525 121.519 120.400 -0.677 0.000 2.211 910 K HA -0.229 4.091 4.320 0.000 0.000 0.204 910 K C 1.090 177.670 176.600 -0.034 0.000 1.047 910 K CA 1.735 57.852 56.287 -0.283 0.000 0.935 910 K CB -0.236 32.069 32.500 -0.326 0.000 0.728 910 K HN 0.695 nan 8.250 nan 0.000 0.452 911 N N 0.683 119.529 118.700 0.244 0.000 2.550 911 N HA -0.030 4.710 4.740 0.000 0.000 0.186 911 N C 1.165 176.707 175.510 0.052 0.000 1.110 911 N CA 1.088 54.218 53.050 0.134 0.000 0.912 911 N CB 0.171 38.713 38.487 0.092 0.000 0.968 911 N HN 0.503 nan 8.380 nan 0.000 0.448 912 G N -0.827 107.986 108.800 0.022 0.000 2.175 912 G HA2 -0.284 3.676 3.960 0.000 0.000 0.244 912 G HA3 -0.284 3.676 3.960 0.000 0.000 0.244 912 G C -0.070 174.778 174.900 -0.086 0.000 0.982 912 G CA 0.068 45.140 45.100 -0.046 0.000 0.641 912 G HN 0.498 nan 8.290 nan 0.000 0.527 913 R N -0.894 119.598 120.500 -0.013 0.000 2.720 913 R HA 0.648 4.988 4.340 0.000 0.000 0.272 913 R C -0.400 175.861 176.300 -0.065 0.000 0.991 913 R CA -0.843 55.222 56.100 -0.058 0.000 1.010 913 R CB 0.831 31.097 30.300 -0.058 0.000 1.141 913 R HN 0.061 nan 8.270 nan 0.000 0.494 914 F N 1.483 121.388 119.950 -0.074 0.000 2.456 914 F HA 0.228 4.754 4.527 -0.001 0.000 0.358 914 F C -0.051 175.648 175.800 -0.168 0.000 1.095 914 F CA 0.460 58.454 58.000 -0.010 0.000 1.216 914 F CB 0.447 39.395 39.000 -0.088 0.000 1.125 914 F HN 0.296 nan 8.300 nan 0.000 0.549 915 Y N 0.363 120.888 120.300 0.375 0.000 2.609 915 Y HA 0.266 4.816 4.550 0.000 0.000 0.342 915 Y C -0.205 175.899 175.900 0.340 0.000 1.058 915 Y CA -1.278 57.014 58.100 0.320 0.000 1.055 915 Y CB 1.385 40.059 38.460 0.357 0.000 1.292 915 Y HN 0.427 nan 8.280 nan 0.000 0.476 916 Q N 1.758 121.792 119.800 0.391 0.000 2.364 916 Q HA 0.490 4.830 4.340 0.000 0.000 0.267 916 Q C -0.908 175.210 176.000 0.196 0.000 0.999 916 Q CA -0.102 55.846 55.803 0.241 0.000 0.886 916 Q CB 0.551 29.383 28.738 0.157 0.000 1.243 916 Q HN 0.834 nan 8.270 nan 0.000 0.415 917 C N 0.886 120.185 119.300 -0.002 0.000 3.323 917 C HA 0.735 5.195 4.460 0.000 0.000 0.324 917 C C -0.870 174.034 174.990 -0.143 0.000 1.428 917 C CA -1.049 57.818 59.018 -0.251 0.000 1.368 917 C CB 1.388 28.586 27.740 -0.904 0.000 1.731 917 C HN 1.012 nan 8.230 nan 0.000 0.455 918 E N 0.358 120.465 120.200 -0.155 0.000 2.199 918 E HA 0.599 4.949 4.350 0.000 0.000 0.269 918 E C -1.114 175.445 176.600 -0.069 0.000 0.899 918 E CA -0.526 55.829 56.400 -0.074 0.000 0.772 918 E CB 1.934 31.610 29.700 -0.040 0.000 1.155 918 E HN 0.622 nan 8.360 nan 0.000 0.408 919 V N 5.756 125.659 119.914 -0.019 0.000 2.446 919 V HA -0.012 4.108 4.120 0.000 0.000 0.276 919 V C 1.307 177.413 176.094 0.020 0.000 1.030 919 V CA 0.157 62.472 62.300 0.026 0.000 1.033 919 V CB 0.627 32.502 31.823 0.086 0.000 0.993 919 V HN 0.712 nan 8.190 nan 0.000 0.477 920 V N 2.557 122.477 119.914 0.012 0.000 2.992 920 V HA 0.356 4.476 4.120 0.000 0.000 0.250 920 V C 0.773 176.873 176.094 0.011 0.000 1.090 920 V CA 0.551 62.854 62.300 0.006 0.000 1.101 920 V CB -0.284 31.536 31.823 -0.005 0.000 0.743 920 V HN 0.809 nan 8.190 nan 0.000 0.468 921 R N -0.169 120.341 120.500 0.017 0.000 2.629 921 R HA 0.519 4.859 4.340 0.000 0.000 0.266 921 R C -1.876 174.414 176.300 -0.017 0.000 1.051 921 R CA -0.814 55.286 56.100 -0.001 0.000 0.895 921 R CB 1.697 31.988 30.300 -0.015 0.000 1.246 921 R HN 0.269 nan 8.270 nan 0.000 0.459 922 L N 3.860 125.052 121.223 -0.051 0.000 2.276 922 L HA 0.438 4.778 4.340 0.000 0.000 0.286 922 L C 0.263 177.050 176.870 -0.138 0.000 1.061 922 L CA -0.575 54.168 54.840 -0.161 0.000 0.807 922 L CB 1.476 43.438 42.059 -0.162 0.000 1.177 922 L HN 0.867 nan 8.230 nan 0.000 0.429 923 T N -0.941 113.513 114.554 -0.168 0.000 2.942 923 T HA 0.595 4.945 4.350 0.000 0.000 0.289 923 T C -0.108 174.533 174.700 -0.099 0.000 1.044 923 T CA -0.677 61.361 62.100 -0.104 0.000 1.023 923 T CB 2.105 70.929 68.868 -0.073 0.000 1.123 923 T HN 0.421 nan 8.240 nan 0.000 0.512 924 T N 1.904 116.421 114.554 -0.061 0.000 2.809 924 T HA 0.461 4.811 4.350 0.000 0.000 0.284 924 T C -0.725 173.955 174.700 -0.034 0.000 0.992 924 T CA -0.683 61.398 62.100 -0.031 0.000 0.957 924 T CB 1.136 69.995 68.868 -0.016 0.000 0.942 924 T HN 0.661 nan 8.240 nan 0.000 0.439 925 E N 1.855 122.047 120.200 -0.012 0.000 2.166 925 E HA 0.430 4.780 4.350 0.000 0.000 0.275 925 E C -0.594 175.904 176.600 -0.171 0.000 0.941 925 E CA -0.737 55.590 56.400 -0.122 0.000 0.784 925 E CB 1.495 31.114 29.700 -0.134 0.000 1.115 925 E HN 0.388 nan 8.360 nan 0.000 0.399 926 T N 3.288 117.709 114.554 -0.223 0.000 2.749 926 T HA 0.381 4.731 4.350 0.000 0.000 0.287 926 T C -0.712 173.839 174.700 -0.247 0.000 0.970 926 T CA -0.384 61.672 62.100 -0.073 0.000 0.980 926 T CB 0.073 68.965 68.868 0.040 0.000 0.924 926 T HN 0.194 nan 8.240 nan 0.000 0.456 927 F N 2.003 122.068 119.950 0.191 0.000 2.450 927 F HA 0.492 5.020 4.527 0.001 0.000 0.332 927 F C 0.151 176.178 175.800 0.378 0.000 1.093 927 F CA -1.026 57.056 58.000 0.137 0.000 1.003 927 F CB 1.267 40.302 39.000 0.058 0.000 1.151 927 F HN 0.509 nan 8.300 nan 0.000 0.474 928 Y N 1.079 121.539 120.300 0.267 0.000 2.387 928 Y HA 0.400 4.950 4.550 -0.000 0.000 0.336 928 Y C -0.195 175.779 175.900 0.123 0.000 1.067 928 Y CA -1.109 57.148 58.100 0.262 0.000 1.114 928 Y CB 1.621 40.296 38.460 0.358 0.000 1.208 928 Y HN 0.489 nan 8.280 nan 0.000 0.458 929 E N 2.727 122.985 120.200 0.097 0.000 2.171 929 E HA 0.492 4.842 4.350 0.000 0.000 0.271 929 E C -1.280 175.221 176.600 -0.165 0.000 0.916 929 E CA -0.864 55.467 56.400 -0.115 0.000 0.774 929 E CB 2.503 32.221 29.700 0.030 0.000 1.128 929 E HN 0.414 nan 8.360 nan 0.000 0.403 930 V N 0.111 119.926 119.914 -0.164 0.000 3.007 930 V HA 0.553 4.673 4.120 0.000 0.000 0.311 930 V C -1.008 175.157 176.094 0.118 0.000 1.120 930 V CA -1.139 61.173 62.300 0.021 0.000 0.980 930 V CB 2.246 34.139 31.823 0.117 0.000 1.033 930 V HN 0.503 nan 8.190 nan 0.000 0.429 931 N N 2.419 121.244 118.700 0.208 0.000 2.437 931 N HA 0.550 5.290 4.740 0.000 0.000 0.259 931 N C -0.742 174.913 175.510 0.241 0.000 0.983 931 N CA -0.180 53.031 53.050 0.268 0.000 0.937 931 N CB 1.080 39.687 38.487 0.200 0.000 1.122 931 N HN 0.662 nan 8.380 nan 0.000 0.499 932 F N 0.868 120.786 119.950 -0.053 0.000 2.485 932 F HA 0.032 4.560 4.527 0.001 0.000 0.327 932 F C 1.970 177.758 175.800 -0.020 0.000 1.203 932 F CA -0.284 57.672 58.000 -0.074 0.000 1.295 932 F CB 0.521 39.402 39.000 -0.199 0.000 1.191 932 F HN 0.382 nan 8.300 nan 0.000 0.588 933 D N 0.288 120.771 120.400 0.139 0.000 2.263 933 D HA -0.153 4.487 4.640 0.000 0.000 0.208 933 D C 1.491 177.848 176.300 0.095 0.000 0.971 933 D CA 1.365 55.420 54.000 0.092 0.000 0.867 933 D CB -0.378 40.462 40.800 0.067 0.000 0.929 933 D HN 0.524 nan 8.370 nan 0.000 0.492 934 D N -1.240 119.231 120.400 0.118 0.000 2.349 934 D HA 0.092 4.732 4.640 0.000 0.000 0.224 934 D C 1.545 177.875 176.300 0.050 0.000 1.029 934 D CA 0.787 54.830 54.000 0.071 0.000 0.879 934 D CB -0.157 40.675 40.800 0.055 0.000 0.906 934 D HN 0.192 nan 8.370 nan 0.000 0.528 935 G N 0.125 108.969 108.800 0.073 0.000 2.175 935 G HA2 -0.285 3.675 3.960 0.000 0.000 0.244 935 G HA3 -0.285 3.675 3.960 0.000 0.000 0.244 935 G C 0.426 175.356 174.900 0.049 0.000 0.982 935 G CA 0.344 45.480 45.100 0.059 0.000 0.641 935 G HN 0.783 nan 8.290 nan 0.000 0.527 936 S N -0.405 115.298 115.700 0.005 0.000 2.593 936 S HA 0.676 5.146 4.470 0.000 0.000 0.269 936 S C -0.316 174.288 174.600 0.006 0.000 1.334 936 S CA -0.174 57.982 58.200 -0.073 0.000 1.015 936 S CB 1.887 64.918 63.200 -0.280 0.000 0.912 936 S HN 1.305 nan 8.310 nan 0.000 0.541 937 F N 0.960 120.802 119.950 -0.182 0.000 2.520 937 F HA 0.638 5.165 4.527 -0.001 0.000 0.322 937 F C -0.203 175.506 175.800 -0.152 0.000 1.103 937 F CA -0.596 57.342 58.000 -0.103 0.000 0.926 937 F CB 2.074 41.039 39.000 -0.059 0.000 1.154 937 F HN 0.728 nan 8.300 nan 0.000 0.453 938 S N 3.365 118.599 115.700 -0.778 0.000 2.482 938 S HA 0.374 4.844 4.470 0.000 0.000 0.303 938 S C -0.271 173.815 174.600 -0.856 0.000 1.091 938 S CA -0.557 57.294 58.200 -0.582 0.000 1.057 938 S CB 0.955 64.040 63.200 -0.191 0.000 1.031 938 S HN 0.740 nan 8.310 nan 0.000 0.485 939 D N 2.474 122.585 120.400 -0.481 0.000 2.431 939 D HA 0.090 4.730 4.640 0.000 0.000 0.213 939 D C 0.209 176.457 176.300 -0.087 0.000 1.130 939 D CA -0.100 53.725 54.000 -0.291 0.000 0.834 939 D CB -0.242 40.523 40.800 -0.058 0.000 0.985 939 D HN 0.532 nan 8.370 nan 0.000 0.504 940 N N 0.561 119.240 118.700 -0.035 0.000 2.547 940 N HA 0.117 4.857 4.740 0.000 0.000 0.285 940 N C -0.528 175.036 175.510 0.090 0.000 1.600 940 N CA -0.393 52.648 53.050 -0.014 0.000 0.872 940 N CB -0.571 37.770 38.487 -0.243 0.000 1.412 940 N HN 0.059 nan 8.380 nan 0.000 0.489 941 L N 0.714 122.039 121.223 0.169 0.000 2.452 941 L HA 0.315 4.655 4.340 0.000 0.000 0.267 941 L C 0.002 176.848 176.870 -0.041 0.000 1.188 941 L CA -0.518 54.402 54.840 0.133 0.000 0.821 941 L CB 0.399 42.627 42.059 0.282 0.000 1.102 941 L HN 0.144 nan 8.230 nan 0.000 0.470 942 Y N 1.567 121.856 120.300 -0.018 0.000 2.403 942 Y HA 0.184 4.734 4.550 0.000 0.000 0.323 942 Y C -1.423 174.216 175.900 -0.435 0.000 1.226 942 Y CA -1.656 56.290 58.100 -0.257 0.000 1.235 942 Y CB 0.827 39.165 38.460 -0.203 0.000 1.248 942 Y HN 0.452 nan 8.280 nan 0.000 0.489 943 P HA -0.231 nan 4.420 nan 0.000 0.216 943 P C 0.963 178.146 177.300 -0.197 0.000 1.150 943 P CA 1.836 64.517 63.100 -0.698 0.000 0.843 943 P CB 0.205 31.608 31.700 -0.495 0.000 0.787 944 E N -0.624 119.511 120.200 -0.107 0.000 2.338 944 E HA -0.171 4.179 4.350 0.000 0.000 0.197 944 E C 0.758 177.372 176.600 0.023 0.000 1.007 944 E CA 1.013 57.390 56.400 -0.037 0.000 0.849 944 E CB -0.960 28.706 29.700 -0.057 0.000 0.774 944 E HN 0.327 nan 8.360 nan 0.000 0.506 945 D N 0.957 121.391 120.400 0.057 0.000 2.347 945 D HA 0.015 4.655 4.640 0.000 0.000 0.215 945 D C 0.579 176.961 176.300 0.137 0.000 0.976 945 D CA 0.284 54.355 54.000 0.119 0.000 0.884 945 D CB 0.199 41.104 40.800 0.175 0.000 0.915 945 D HN 0.177 nan 8.370 nan 0.000 0.526 946 I N 2.232 122.878 120.570 0.126 0.000 2.436 946 I HA -0.046 4.124 4.170 0.000 0.000 0.289 946 I C 1.530 177.701 176.117 0.089 0.000 1.083 946 I CA 0.067 61.448 61.300 0.135 0.000 1.372 946 I CB 0.929 39.036 38.000 0.180 0.000 1.408 946 I HN -0.183 nan 8.210 nan 0.000 0.516 947 V N 2.668 122.628 119.914 0.076 0.000 3.578 947 V HA 0.101 4.221 4.120 0.000 0.000 0.290 947 V C 1.397 177.516 176.094 0.042 0.000 1.376 947 V CA 0.589 62.923 62.300 0.056 0.000 1.083 947 V CB -0.126 31.731 31.823 0.056 0.000 0.911 947 V HN 0.752 nan 8.190 nan 0.000 0.433 948 S N 0.462 116.186 115.700 0.040 0.000 2.524 948 S HA 0.269 4.739 4.470 0.000 0.000 0.216 948 S C 0.653 175.269 174.600 0.026 0.000 0.987 948 S CA 0.169 58.384 58.200 0.025 0.000 0.909 948 S CB -0.308 62.901 63.200 0.015 0.000 0.781 948 S HN 0.932 nan 8.310 nan 0.000 0.521 949 Q N -0.416 119.410 119.800 0.044 0.000 2.633 949 Q HA 0.444 4.784 4.340 0.000 0.000 0.289 949 Q C -2.274 173.785 176.000 0.098 0.000 0.940 949 Q CA -0.931 54.908 55.803 0.061 0.000 0.785 949 Q CB 0.541 29.299 28.738 0.034 0.000 1.467 949 Q HN -0.030 nan 8.270 nan 0.000 0.401 950 D N 0.575 121.076 120.400 0.169 0.000 2.499 950 D HA 0.273 4.913 4.640 0.000 0.000 0.225 950 D C -0.007 176.384 176.300 0.151 0.000 1.124 950 D CA -0.458 53.631 54.000 0.150 0.000 0.938 950 D CB 0.293 41.191 40.800 0.165 0.000 1.014 950 D HN 0.634 nan 8.370 nan 0.000 0.517 951 C N 2.594 121.957 119.300 0.104 0.000 2.468 951 C HA 0.046 4.506 4.460 0.000 0.000 0.277 951 C C 2.692 177.711 174.990 0.048 0.000 1.400 951 C CA -0.134 58.956 59.018 0.120 0.000 1.770 951 C CB -0.816 27.053 27.740 0.216 0.000 1.905 951 C HN 0.653 nan 8.230 nan 0.000 0.519 952 L N 0.588 121.798 121.223 -0.023 0.000 2.083 952 L HA -0.222 4.118 4.340 0.000 0.000 0.209 952 L C 2.777 179.566 176.870 -0.135 0.000 1.083 952 L CA 1.624 56.417 54.840 -0.078 0.000 0.752 952 L CB -0.585 41.416 42.059 -0.097 0.000 0.899 952 L HN 0.475 nan 8.230 nan 0.000 0.433 953 Q N -0.572 119.091 119.800 -0.228 0.000 2.204 953 Q HA -0.070 4.270 4.340 0.000 0.000 0.198 953 Q C 1.463 177.100 176.000 -0.605 0.000 0.946 953 Q CA 1.166 56.664 55.803 -0.507 0.000 0.859 953 Q CB 0.273 28.533 28.738 -0.796 0.000 0.946 953 Q HN 0.477 nan 8.270 nan 0.000 0.474 954 F N -0.625 119.320 119.950 -0.009 0.000 2.706 954 F HA 0.396 4.923 4.527 -0.000 0.000 0.313 954 F C 0.798 176.588 175.800 -0.017 0.000 1.096 954 F CA 0.067 58.059 58.000 -0.014 0.000 1.219 954 F CB 1.488 40.475 39.000 -0.021 0.000 1.051 954 F HN 0.195 nan 8.300 nan 0.000 0.568 955 G N 1.354 110.226 108.800 0.121 0.000 2.685 955 G HA2 -0.151 3.809 3.960 0.000 0.000 0.387 955 G HA3 -0.151 3.809 3.960 0.000 0.000 0.387 955 G C -2.946 171.984 174.900 0.049 0.000 1.324 955 G CA -1.341 43.811 45.100 0.087 0.000 0.878 955 G HN -0.074 nan 8.290 nan 0.000 0.527 956 P HA 0.361 nan 4.420 nan 0.000 0.272 956 P C -2.293 174.684 177.300 -0.538 0.000 1.230 956 P CA -0.864 61.973 63.100 -0.437 0.000 0.788 956 P CB -0.221 31.103 31.700 -0.626 0.000 0.949 957 P HA 0.109 nan 4.420 nan 0.000 0.271 957 P C -0.314 176.692 177.300 -0.490 0.000 1.244 957 P CA -0.103 62.630 63.100 -0.613 0.000 0.793 957 P CB 0.083 31.409 31.700 -0.624 0.000 0.984 958 A N 0.215 122.930 122.820 -0.175 0.000 2.386 958 A HA 0.112 4.432 4.320 0.000 0.000 0.248 958 A C 0.396 178.078 177.584 0.162 0.000 1.082 958 A CA -0.364 51.662 52.037 -0.018 0.000 0.789 958 A CB -0.477 18.520 19.000 -0.006 0.000 1.025 958 A HN 0.620 nan 8.150 nan 0.000 0.490 959 E N 0.507 120.830 120.200 0.206 0.000 2.465 959 E HA 0.280 4.630 4.350 0.000 0.000 0.260 959 E C 1.276 177.964 176.600 0.146 0.000 0.980 959 E CA 1.025 57.559 56.400 0.223 0.000 0.927 959 E CB -0.066 29.698 29.700 0.106 0.000 0.934 959 E HN 1.479 nan 8.360 nan 0.000 0.459 960 G N 3.691 112.575 108.800 0.140 0.000 2.212 960 G HA2 -0.385 3.575 3.960 0.000 0.000 0.266 960 G HA3 -0.385 3.575 3.960 0.000 0.000 0.266 960 G C 0.216 175.177 174.900 0.101 0.000 0.978 960 G CA 0.510 45.666 45.100 0.094 0.000 0.632 960 G HN 0.678 nan 8.290 nan 0.000 0.537 961 E N 0.526 120.803 120.200 0.129 0.000 2.414 961 E HA 0.355 4.705 4.350 0.000 0.000 0.263 961 E C 0.806 177.452 176.600 0.077 0.000 1.000 961 E CA -0.402 56.044 56.400 0.076 0.000 0.914 961 E CB 0.580 30.300 29.700 0.034 0.000 0.948 961 E HN 0.167 nan 8.360 nan 0.000 0.444 962 V N 5.564 125.503 119.914 0.041 0.000 2.599 962 V HA 0.082 4.202 4.120 0.000 0.000 0.300 962 V C 0.291 176.400 176.094 0.024 0.000 1.034 962 V CA 0.232 62.550 62.300 0.030 0.000 1.115 962 V CB 0.484 32.316 31.823 0.014 0.000 0.934 962 V HN 0.521 nan 8.190 nan 0.000 0.485 963 V N 3.078 123.006 119.914 0.023 0.000 3.130 963 V HA 0.767 4.887 4.120 0.000 0.000 0.310 963 V C -0.946 175.141 176.094 -0.012 0.000 1.158 963 V CA -1.083 61.228 62.300 0.018 0.000 1.029 963 V CB 2.258 34.115 31.823 0.056 0.000 1.057 963 V HN 0.658 nan 8.190 nan 0.000 0.436 964 Q N 0.812 120.611 119.800 -0.002 0.000 2.309 964 Q HA 0.819 5.159 4.340 0.000 0.000 0.264 964 Q C -0.951 175.057 176.000 0.015 0.000 1.008 964 Q CA -0.435 55.359 55.803 -0.015 0.000 0.853 964 Q CB 2.139 30.875 28.738 -0.003 0.000 1.314 964 Q HN 0.788 nan 8.270 nan 0.000 0.448 965 V N 2.061 121.978 119.914 0.005 0.000 2.604 965 V HA 0.532 4.652 4.120 0.000 0.000 0.305 965 V C -0.683 175.535 176.094 0.207 0.000 1.043 965 V CA -0.971 61.382 62.300 0.088 0.000 0.888 965 V CB 1.943 33.750 31.823 -0.026 0.000 0.995 965 V HN 0.582 nan 8.190 nan 0.000 0.429 966 R N 4.177 124.820 120.500 0.238 0.000 2.202 966 R HA 0.261 4.601 4.340 0.000 0.000 0.334 966 R C -0.536 176.018 176.300 0.424 0.000 1.036 966 R CA -0.139 56.128 56.100 0.279 0.000 0.878 966 R CB 0.497 30.898 30.300 0.168 0.000 1.067 966 R HN 0.829 nan 8.270 nan 0.000 0.457 967 W N 4.061 125.538 121.300 0.294 0.000 2.225 967 W HA 0.106 4.765 4.660 -0.001 0.000 0.377 967 W C 0.657 177.288 176.519 0.186 0.000 1.418 967 W CA -0.044 57.469 57.345 0.279 0.000 1.562 967 W CB 1.324 31.004 29.460 0.366 0.000 1.297 967 W HN 0.748 nan 8.180 nan 0.000 0.686 968 T N -1.496 112.595 114.554 -0.772 0.000 3.072 968 T HA -0.207 4.143 4.350 0.000 0.000 0.266 968 T C 0.767 175.343 174.700 -0.206 0.000 1.127 968 T CA 1.426 63.203 62.100 -0.539 0.000 1.107 968 T CB -0.362 68.036 68.868 -0.783 0.000 0.910 968 T HN 0.443 nan 8.240 nan 0.000 0.513 969 D N 0.840 121.233 120.400 -0.012 0.000 2.340 969 D HA 0.204 4.844 4.640 0.000 0.000 0.220 969 D C 1.675 178.063 176.300 0.147 0.000 1.039 969 D CA 0.409 54.489 54.000 0.134 0.000 0.866 969 D CB -0.850 40.120 40.800 0.284 0.000 0.913 969 D HN 0.519 nan 8.370 nan 0.000 0.523 970 G N -0.233 108.650 108.800 0.139 0.000 2.189 970 G HA2 -0.291 3.669 3.960 0.000 0.000 0.267 970 G HA3 -0.291 3.669 3.960 0.000 0.000 0.267 970 G C 0.154 175.140 174.900 0.144 0.000 0.975 970 G CA 0.253 45.426 45.100 0.121 0.000 0.644 970 G HN 0.406 nan 8.290 nan 0.000 0.537 971 Q N -0.391 119.544 119.800 0.225 0.000 2.221 971 Q HA 0.669 5.009 4.340 0.000 0.000 0.242 971 Q C 0.294 176.357 176.000 0.106 0.000 0.940 971 Q CA -0.667 55.198 55.803 0.104 0.000 0.896 971 Q CB 1.955 30.700 28.738 0.011 0.000 1.226 971 Q HN 0.257 nan 8.270 nan 0.000 0.463 972 V N 2.012 121.862 119.914 -0.106 0.000 2.472 972 V HA 0.393 4.513 4.120 0.000 0.000 0.290 972 V C -0.990 174.923 176.094 -0.301 0.000 1.037 972 V CA -0.505 61.760 62.300 -0.059 0.000 0.908 972 V CB 0.574 32.377 31.823 -0.033 0.000 0.985 972 V HN 0.564 nan 8.190 nan 0.000 0.454 973 Y N 1.379 121.664 120.300 -0.025 0.000 2.512 973 Y HA 0.682 5.232 4.550 0.000 0.000 0.348 973 Y C 0.740 176.491 175.900 -0.249 0.000 0.990 973 Y CA -0.690 57.333 58.100 -0.128 0.000 1.033 973 Y CB 1.970 40.305 38.460 -0.209 0.000 1.259 973 Y HN 0.724 nan 8.280 nan 0.000 0.461 974 G N 0.660 109.432 108.800 -0.047 0.000 2.432 974 G HA2 0.583 4.543 3.960 0.000 0.000 0.257 974 G HA3 0.583 4.543 3.960 0.000 0.000 0.257 974 G C -0.783 173.995 174.900 -0.203 0.000 1.238 974 G CA 0.227 45.273 45.100 -0.091 0.000 0.838 974 G HN 0.856 nan 8.290 nan 0.000 0.547 975 A N 1.800 124.515 122.820 -0.175 0.000 2.568 975 A HA 0.896 5.216 4.320 0.000 0.000 0.291 975 A C -1.041 176.527 177.584 -0.026 0.000 1.159 975 A CA -0.914 51.022 52.037 -0.168 0.000 0.679 975 A CB 1.582 20.361 19.000 -0.368 0.000 1.285 975 A HN 0.586 nan 8.150 nan 0.000 0.428 976 K N -0.110 120.309 120.400 0.032 0.000 2.397 976 K HA 0.552 4.872 4.320 0.000 0.000 0.253 976 K C -1.195 175.481 176.600 0.126 0.000 0.932 976 K CA -0.212 56.124 56.287 0.081 0.000 0.795 976 K CB 2.039 34.579 32.500 0.067 0.000 1.159 976 K HN 0.529 nan 8.250 nan 0.000 0.424 977 F N 3.097 123.049 119.950 0.004 0.000 2.484 977 F HA 0.093 4.620 4.527 0.000 0.000 0.360 977 F C 0.607 176.416 175.800 0.015 0.000 1.101 977 F CA 0.088 58.084 58.000 -0.007 0.000 1.251 977 F CB 0.614 39.578 39.000 -0.060 0.000 1.132 977 F HN 0.335 nan 8.300 nan 0.000 0.570 978 V N 4.340 123.766 119.914 -0.813 0.000 2.721 978 V HA 0.525 4.645 4.120 0.000 0.000 0.236 978 V C 0.514 176.116 176.094 -0.819 0.000 1.116 978 V CA 0.744 62.734 62.300 -0.517 0.000 1.148 978 V CB -0.157 31.613 31.823 -0.089 0.000 0.886 978 V HN 0.957 nan 8.190 nan 0.000 0.490 979 A N -0.176 121.943 122.820 -1.169 0.000 2.586 979 A HA 0.713 5.033 4.320 0.000 0.000 0.291 979 A C -0.830 176.443 177.584 -0.518 0.000 1.062 979 A CA 0.164 51.777 52.037 -0.708 0.000 0.666 979 A CB 1.412 20.240 19.000 -0.286 0.000 1.281 979 A HN 0.444 nan 8.150 nan 0.000 0.421 980 S N 0.641 116.163 115.700 -0.297 0.000 2.536 980 S HA 0.890 5.360 4.470 0.000 0.000 0.298 980 S C -1.121 173.247 174.600 -0.386 0.000 1.083 980 S CA -0.665 57.487 58.200 -0.081 0.000 0.995 980 S CB 1.364 64.659 63.200 0.159 0.000 1.058 980 S HN 0.753 nan 8.310 nan 0.000 0.488 981 H N 1.642 120.875 119.070 0.272 0.000 3.018 981 H HA 0.458 5.014 4.556 0.000 0.000 0.334 981 H C -2.942 172.541 175.328 0.257 0.000 0.983 981 H CA -1.342 54.839 56.048 0.221 0.000 1.363 981 H CB 2.026 31.898 29.762 0.184 0.000 1.668 981 H HN 0.499 nan 8.280 nan 0.000 0.513 982 P HA 0.268 nan 4.420 nan 0.000 0.275 982 P C -0.119 177.329 177.300 0.246 0.000 1.228 982 P CA -0.185 63.051 63.100 0.226 0.000 0.786 982 P CB 1.533 33.320 31.700 0.145 0.000 0.927 983 I N 1.343 122.064 120.570 0.252 0.000 2.498 983 I HA 0.248 4.418 4.170 0.000 0.000 0.290 983 I C 0.665 176.864 176.117 0.137 0.000 1.032 983 I CA -1.012 60.424 61.300 0.228 0.000 1.073 983 I CB 2.187 40.387 38.000 0.333 0.000 1.251 983 I HN 0.323 nan 8.210 nan 0.000 0.426 987 Q N 3.830 123.682 119.800 0.086 0.000 2.307 987 Q HA 0.635 4.975 4.340 0.000 0.000 0.259 987 Q C -0.866 175.159 176.000 0.043 0.000 0.998 987 Q CA -0.648 55.189 55.803 0.057 0.000 0.923 987 Q CB 1.031 29.779 28.738 0.017 0.000 1.196 987 Q HN 0.584 nan 8.270 nan 0.000 0.416 988 V N 0.977 120.897 119.914 0.010 0.000 2.715 988 V HA 0.662 4.782 4.120 0.000 0.000 0.310 988 V C -0.928 175.064 176.094 -0.171 0.000 1.054 988 V CA -0.925 61.311 62.300 -0.106 0.000 0.928 988 V CB 1.852 33.560 31.823 -0.191 0.000 1.007 988 V HN 0.880 nan 8.190 nan 0.000 0.437 989 E N 2.275 122.334 120.200 -0.235 0.000 2.199 989 E HA 0.586 4.936 4.350 0.000 0.000 0.265 989 E C -1.555 174.882 176.600 -0.272 0.000 0.882 989 E CA -0.695 55.612 56.400 -0.155 0.000 0.759 989 E CB 1.635 31.307 29.700 -0.045 0.000 1.148 989 E HN 0.657 nan 8.360 nan 0.000 0.412 990 F N 1.784 121.757 119.950 0.038 0.000 2.380 990 F HA 0.181 4.709 4.527 0.001 0.000 0.319 990 F C 1.870 177.688 175.800 0.031 0.000 1.113 990 F CA -0.334 57.699 58.000 0.055 0.000 1.056 990 F CB 0.688 39.744 39.000 0.093 0.000 1.289 990 F HN 0.639 nan 8.300 nan 0.000 0.515 991 E N 0.538 120.870 120.200 0.220 0.000 2.171 991 E HA -0.273 4.077 4.350 0.000 0.000 0.197 991 E C 1.308 177.959 176.600 0.085 0.000 0.997 991 E CA 1.795 58.263 56.400 0.113 0.000 0.810 991 E CB -0.112 29.644 29.700 0.092 0.000 0.738 991 E HN 0.707 nan 8.360 nan 0.000 0.467 992 D N -1.478 118.979 120.400 0.094 0.000 2.363 992 D HA 0.006 4.646 4.640 0.000 0.000 0.226 992 D C 1.296 177.642 176.300 0.076 0.000 1.020 992 D CA 0.880 54.917 54.000 0.062 0.000 0.892 992 D CB 0.106 40.928 40.800 0.036 0.000 0.900 992 D HN 0.340 nan 8.370 nan 0.000 0.531 993 G N 0.176 109.036 108.800 0.099 0.000 2.199 993 G HA2 -0.312 3.648 3.960 0.000 0.000 0.254 993 G HA3 -0.312 3.648 3.960 0.000 0.000 0.254 993 G C 0.464 175.416 174.900 0.086 0.000 0.982 993 G CA 0.492 45.638 45.100 0.076 0.000 0.632 993 G HN 0.871 nan 8.290 nan 0.000 0.529 994 S N -0.127 115.644 115.700 0.118 0.000 2.579 994 S HA 0.620 5.090 4.470 0.000 0.000 0.275 994 S C -0.052 174.656 174.600 0.180 0.000 1.345 994 S CA 0.296 58.548 58.200 0.086 0.000 1.031 994 S CB 1.603 64.774 63.200 -0.049 0.000 0.892 994 S HN 0.642 nan 8.310 nan 0.000 0.529 995 Q N 0.621 120.489 119.800 0.113 0.000 2.423 995 Q HA 0.715 5.055 4.340 0.000 0.000 0.278 995 Q C -1.236 174.834 176.000 0.117 0.000 1.097 995 Q CA -0.760 55.116 55.803 0.122 0.000 0.809 995 Q CB 2.201 30.970 28.738 0.052 0.000 1.391 995 Q HN 0.687 nan 8.270 nan 0.000 0.428 996 L N 0.537 121.845 121.223 0.143 0.000 2.415 996 L HA 0.632 4.972 4.340 0.000 0.000 0.256 996 L C -1.089 175.844 176.870 0.105 0.000 1.010 996 L CA -1.138 53.777 54.840 0.125 0.000 0.826 996 L CB 2.481 44.654 42.059 0.192 0.000 1.405 996 L HN 0.309 nan 8.230 nan 0.000 0.410 997 V N 2.615 122.588 119.914 0.098 0.000 2.347 997 V HA 0.522 4.642 4.120 0.000 0.000 0.280 997 V C -0.191 175.990 176.094 0.144 0.000 1.021 997 V CA -0.566 61.799 62.300 0.108 0.000 0.847 997 V CB 1.676 33.548 31.823 0.082 0.000 0.990 997 V HN 0.483 nan 8.190 nan 0.000 0.444 998 V N 3.094 123.116 119.914 0.180 0.000 3.001 998 V HA 0.780 4.900 4.120 0.000 0.000 0.314 998 V C -0.360 175.889 176.094 0.258 0.000 1.099 998 V CA -1.065 61.352 62.300 0.194 0.000 0.989 998 V CB 2.267 34.198 31.823 0.180 0.000 1.040 998 V HN 0.766 nan 8.190 nan 0.000 0.434 999 K N 1.835 122.359 120.400 0.206 0.000 2.090 999 K HA 0.414 4.734 4.320 0.000 0.000 0.250 999 K C 0.798 177.519 176.600 0.202 0.000 1.004 999 K CA -0.545 55.877 56.287 0.225 0.000 0.919 999 K CB 1.338 33.915 32.500 0.128 0.000 1.045 999 K HN 0.717 nan 8.250 nan 0.000 0.471 1000 R N 0.928 121.565 120.500 0.228 0.000 2.103 1000 R HA -0.189 4.151 4.340 0.000 0.000 0.242 1000 R C 0.933 177.164 176.300 -0.115 0.000 1.142 1000 R CA 2.101 58.202 56.100 0.001 0.000 0.960 1000 R CB -0.740 29.616 30.300 0.093 0.000 0.858 1000 R HN 0.741 nan 8.270 nan 0.000 0.439 1001 D N 0.122 120.488 120.400 -0.056 0.000 2.350 1001 D HA -0.094 4.546 4.640 0.000 0.000 0.216 1001 D C 0.364 176.590 176.300 -0.123 0.000 0.968 1001 D CA 0.958 54.888 54.000 -0.116 0.000 0.894 1001 D CB -0.095 40.675 40.800 -0.051 0.000 0.909 1001 D HN 0.320 nan 8.370 nan 0.000 0.520 1002 D N -0.194 120.192 120.400 -0.023 0.000 2.340 1002 D HA 0.054 4.694 4.640 0.000 0.000 0.217 1002 D C -0.118 176.275 176.300 0.155 0.000 1.081 1002 D CA 0.084 54.154 54.000 0.116 0.000 0.842 1002 D CB 1.190 42.076 40.800 0.143 0.000 0.934 1002 D HN -0.011 nan 8.370 nan 0.000 0.511 1003 V N 1.228 121.091 119.914 -0.084 0.000 2.459 1003 V HA 0.326 4.446 4.120 0.000 0.000 0.295 1003 V C -0.783 175.174 176.094 -0.230 0.000 1.029 1003 V CA -0.723 61.545 62.300 -0.054 0.000 0.874 1003 V CB 1.392 33.078 31.823 -0.229 0.000 0.985 1003 V HN -0.060 nan 8.190 nan 0.000 0.438 1004 Y N 1.320 121.636 120.300 0.027 0.000 2.462 1004 Y HA 0.561 5.112 4.550 0.000 0.000 0.346 1004 Y C 0.829 176.728 175.900 -0.001 0.000 0.976 1004 Y CA -0.859 57.241 58.100 0.000 0.000 1.044 1004 Y CB 2.075 40.515 38.460 -0.034 0.000 1.230 1004 Y HN 0.747 nan 8.280 nan 0.000 0.455 1005 T N -0.779 113.859 114.554 0.139 0.000 2.868 1005 T HA 0.237 4.587 4.350 0.000 0.000 0.292 1005 T C 1.129 175.880 174.700 0.084 0.000 1.028 1005 T CA -0.663 61.489 62.100 0.086 0.000 1.059 1005 T CB 0.687 69.590 68.868 0.058 0.000 0.991 1005 T HN 0.726 nan 8.240 nan 0.000 0.531 1006 L N 0.880 122.134 121.223 0.052 0.000 2.191 1006 L HA -0.062 4.278 4.340 0.000 0.000 0.212 1006 L C 2.413 179.296 176.870 0.022 0.000 1.103 1006 L CA 1.550 56.411 54.840 0.035 0.000 0.769 1006 L CB -0.433 41.642 42.059 0.027 0.000 0.908 1006 L HN 0.857 nan 8.230 nan 0.000 0.438 1007 D N -0.042 120.375 120.400 0.028 0.000 2.349 1007 D HA -0.095 4.545 4.640 0.000 0.000 0.215 1007 D C 0.584 176.900 176.300 0.026 0.000 1.016 1007 D CA -0.006 54.006 54.000 0.020 0.000 0.870 1007 D CB 0.061 40.871 40.800 0.016 0.000 0.917 1007 D HN 0.546 nan 8.370 nan 0.000 0.524 1008 E N 0.621 120.850 120.200 0.048 0.000 2.222 1008 E HA 0.312 4.662 4.350 0.000 0.000 0.272 1008 E C -0.622 175.983 176.600 0.009 0.000 0.982 1008 E CA -0.946 55.491 56.400 0.062 0.000 0.842 1008 E CB 1.525 31.307 29.700 0.137 0.000 1.144 1008 E HN -0.191 nan 8.360 nan 0.000 0.397 1009 E N 2.224 122.421 120.200 -0.005 0.000 2.413 1009 E HA 0.120 4.470 4.350 0.000 0.000 0.263 1009 E C -0.973 175.535 176.600 -0.152 0.000 1.015 1009 E CA -0.061 56.297 56.400 -0.070 0.000 0.916 1009 E CB 0.553 30.226 29.700 -0.045 0.000 0.947 1009 E HN 0.445 nan 8.360 nan 0.000 0.440 1010 L N 5.939 126.975 121.223 -0.311 0.000 2.334 1010 L HA 0.574 4.914 4.340 0.000 0.000 0.275 1010 L C -1.683 174.972 176.870 -0.359 0.000 1.036 1010 L CA -2.071 52.417 54.840 -0.586 0.000 0.807 1010 L CB 1.176 42.685 42.059 -0.917 0.000 1.231 1010 L HN 0.634 nan 8.230 nan 0.000 0.438 1011 P HA 0.000 nan 4.420 nan 0.000 0.216 1011 P CA 0.000 62.909 63.100 -0.318 0.000 0.800 1011 P CB 0.000 31.661 31.700 -0.065 0.000 0.726