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 2zdi_1_A DATA FIRST_RESID 10 DATA SEQUENCE AMLGQLDTYQ QQLQLVIQQK QKVQADLNEA KKALEEIETL PDDAQIYKTV DATA SEQUENCE GTLIVKTTKE KAVQELKEKI ETLEVRLNAL NRQEQKINEK VKELTQKIQA DATA SEQUENCE A 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 10 A HA 0.000 nan 4.320 nan 0.000 0.244 10 A C 0.000 177.577 177.584 -0.012 0.000 1.274 10 A CA 0.000 52.031 52.037 -0.011 0.000 0.836 10 A CB 0.000 18.990 19.000 -0.016 0.000 0.831 11 M N 0.786 120.384 119.600 -0.004 0.000 2.595 11 M HA 0.125 4.605 4.480 -0.001 0.000 0.248 11 M C 1.625 177.928 176.300 0.005 0.000 1.119 11 M CA 1.613 56.914 55.300 0.003 0.000 1.079 11 M CB 0.070 32.677 32.600 0.012 0.000 1.472 11 M HN 0.835 nan 8.290 nan 0.000 0.501 12 L N -1.575 119.648 121.223 -0.001 0.000 2.513 12 L HA 0.403 4.743 4.340 -0.001 0.000 0.222 12 L C 2.056 178.919 176.870 -0.012 0.000 1.096 12 L CA 1.223 56.064 54.840 0.001 0.000 0.857 12 L CB -1.914 40.146 42.059 0.002 0.000 1.026 12 L HN 0.495 nan 8.230 nan 0.000 0.469 13 G N -1.776 107.010 108.800 -0.023 0.000 2.848 13 G HA2 0.235 4.195 3.960 -0.001 0.000 0.208 13 G HA3 0.235 4.195 3.960 -0.001 0.000 0.208 13 G C 1.321 176.178 174.900 -0.071 0.000 1.152 13 G CA 1.326 46.402 45.100 -0.039 0.000 0.789 13 G HN 0.845 nan 8.290 nan 0.000 0.531 14 Q N -0.428 119.328 119.800 -0.074 0.000 2.378 14 Q HA 0.463 4.802 4.340 -0.001 0.000 0.229 14 Q C 2.152 178.091 176.000 -0.102 0.000 0.882 14 Q CA 0.517 56.230 55.803 -0.150 0.000 0.936 14 Q CB -0.215 28.451 28.738 -0.120 0.000 1.092 14 Q HN 0.380 nan 8.270 nan 0.000 0.535 15 L N 0.870 122.094 121.223 0.002 0.000 2.202 15 L HA 0.118 4.458 4.340 -0.001 0.000 0.205 15 L C 1.950 178.850 176.870 0.050 0.000 1.083 15 L CA 2.243 57.125 54.840 0.070 0.000 0.790 15 L CB 0.182 42.278 42.059 0.061 0.000 0.942 15 L HN 0.469 nan 8.230 nan 0.000 0.452 16 D N -0.946 119.460 120.400 0.010 0.000 2.144 16 D HA -0.158 4.482 4.640 -0.001 0.000 0.199 16 D C 1.943 178.242 176.300 -0.001 0.000 0.984 16 D CA 1.871 55.874 54.000 0.006 0.000 0.834 16 D CB 0.119 40.915 40.800 -0.007 0.000 0.955 16 D HN 0.535 nan 8.370 nan 0.000 0.465 17 T N -1.185 113.342 114.554 -0.045 0.000 2.668 17 T HA -0.182 4.168 4.350 -0.001 0.000 0.262 17 T C 1.805 176.500 174.700 -0.009 0.000 1.045 17 T CA 1.351 63.402 62.100 -0.081 0.000 1.152 17 T CB -1.004 67.737 68.868 -0.210 0.000 0.864 17 T HN 0.070 nan 8.240 nan 0.000 0.419 18 Y N 1.201 121.501 120.300 0.000 0.000 2.569 18 Y HA 0.014 4.564 4.550 0.000 0.000 0.293 18 Y C 2.748 178.648 175.900 0.000 0.000 1.144 18 Y CA 0.656 58.756 58.100 0.000 0.000 1.321 18 Y CB -0.298 38.162 38.460 0.000 0.000 0.982 18 Y HN 0.367 nan 8.280 nan 0.000 0.558 19 Q N -0.415 119.471 119.800 0.144 0.000 2.204 19 Q HA -0.047 4.293 4.340 -0.001 0.000 0.198 19 Q C 1.974 178.010 176.000 0.060 0.000 0.946 19 Q CA 1.074 56.928 55.803 0.084 0.000 0.859 19 Q CB 0.028 28.800 28.738 0.057 0.000 0.946 19 Q HN 0.469 nan 8.270 nan 0.000 0.474 20 Q N -0.613 119.218 119.800 0.051 0.000 2.172 20 Q HA -0.133 4.207 4.340 -0.001 0.000 0.200 20 Q C 1.876 177.903 176.000 0.045 0.000 0.964 20 Q CA 0.914 56.738 55.803 0.036 0.000 0.855 20 Q CB 0.106 28.857 28.738 0.021 0.000 0.918 20 Q HN 0.404 nan 8.270 nan 0.000 0.444 21 Q N 0.865 120.708 119.800 0.072 0.000 2.002 21 Q HA -0.156 4.184 4.340 -0.001 0.000 0.204 21 Q C 2.180 178.217 176.000 0.061 0.000 0.988 21 Q CA 0.876 56.728 55.803 0.082 0.000 0.843 21 Q CB -0.639 28.194 28.738 0.157 0.000 0.908 21 Q HN 0.346 nan 8.270 nan 0.000 0.420 22 L N 1.083 122.343 121.223 0.063 0.000 2.263 22 L HA -0.245 4.095 4.340 -0.001 0.000 0.216 22 L C 2.089 178.973 176.870 0.024 0.000 1.111 22 L CA 1.763 56.623 54.840 0.033 0.000 0.773 22 L CB -0.299 41.776 42.059 0.027 0.000 0.906 22 L HN 0.266 nan 8.230 nan 0.000 0.439 23 Q N -0.362 119.455 119.800 0.028 0.000 2.033 23 Q HA -0.150 4.190 4.340 -0.001 0.000 0.196 23 Q C 1.968 177.978 176.000 0.017 0.000 0.970 23 Q CA 1.373 57.188 55.803 0.020 0.000 0.828 23 Q CB -0.374 28.375 28.738 0.020 0.000 0.895 23 Q HN 0.424 nan 8.270 nan 0.000 0.440 24 L N -0.275 120.959 121.223 0.019 0.000 2.265 24 L HA -0.063 4.276 4.340 -0.001 0.000 0.215 24 L C 1.711 178.589 176.870 0.014 0.000 1.117 24 L CA 1.158 56.008 54.840 0.016 0.000 0.782 24 L CB -0.243 41.826 42.059 0.017 0.000 0.914 24 L HN 0.111 nan 8.230 nan 0.000 0.441 25 V N -0.754 119.169 119.914 0.016 0.000 2.323 25 V HA -0.223 3.897 4.120 -0.001 0.000 0.244 25 V C 2.430 178.529 176.094 0.008 0.000 1.041 25 V CA 1.301 63.608 62.300 0.012 0.000 1.025 25 V CB -0.451 31.378 31.823 0.012 0.000 0.656 25 V HN 0.295 nan 8.190 nan 0.000 0.451 26 I N 0.301 120.876 120.570 0.008 0.000 2.264 26 I HA -0.295 3.875 4.170 -0.001 0.000 0.248 26 I C 2.554 178.674 176.117 0.006 0.000 1.111 26 I CA 1.874 63.178 61.300 0.006 0.000 1.382 26 I CB -1.042 36.961 38.000 0.006 0.000 1.060 26 I HN 0.502 nan 8.210 nan 0.000 0.418 27 Q N 0.543 120.348 119.800 0.007 0.000 2.050 27 Q HA -0.283 4.056 4.340 -0.001 0.000 0.202 27 Q C 2.241 178.245 176.000 0.006 0.000 0.980 27 Q CA 1.854 57.661 55.803 0.006 0.000 0.840 27 Q CB 0.014 28.757 28.738 0.007 0.000 0.898 27 Q HN 0.342 nan 8.270 nan 0.000 0.424 28 Q N 0.777 120.581 119.800 0.007 0.000 2.172 28 Q HA -0.111 4.228 4.340 -0.001 0.000 0.200 28 Q C 1.719 177.722 176.000 0.005 0.000 0.964 28 Q CA 1.574 57.380 55.803 0.006 0.000 0.855 28 Q CB -0.028 28.714 28.738 0.007 0.000 0.918 28 Q HN 0.290 nan 8.270 nan 0.000 0.444 29 K N -0.788 119.614 120.400 0.004 0.000 2.147 29 K HA -0.214 4.105 4.320 -0.001 0.000 0.205 29 K C 2.186 178.788 176.600 0.003 0.000 1.049 29 K CA 1.563 57.852 56.287 0.003 0.000 0.936 29 K CB -0.044 32.457 32.500 0.002 0.000 0.722 29 K HN 0.334 nan 8.250 nan 0.000 0.446 30 Q N 1.612 121.414 119.800 0.003 0.000 2.020 30 Q HA -0.164 4.176 4.340 -0.001 0.000 0.198 30 Q C 1.899 177.901 176.000 0.003 0.000 0.974 30 Q CA 1.907 57.712 55.803 0.003 0.000 0.829 30 Q CB -0.627 28.112 28.738 0.003 0.000 0.894 30 Q HN 0.459 nan 8.270 nan 0.000 0.433 31 K N -0.371 120.031 120.400 0.004 0.000 2.209 31 K HA -0.052 4.268 4.320 -0.001 0.000 0.204 31 K C 1.971 178.574 176.600 0.004 0.000 1.048 31 K CA 1.293 57.582 56.287 0.004 0.000 0.940 31 K CB -0.165 32.338 32.500 0.004 0.000 0.729 31 K HN 0.325 nan 8.250 nan 0.000 0.451 32 V N 0.681 120.597 119.914 0.003 0.000 2.379 32 V HA -0.152 3.967 4.120 -0.001 0.000 0.243 32 V C 2.298 178.394 176.094 0.003 0.000 1.035 32 V CA 1.545 63.847 62.300 0.003 0.000 1.035 32 V CB -0.208 31.617 31.823 0.003 0.000 0.673 32 V HN 0.394 nan 8.190 nan 0.000 0.457 33 Q N -0.512 119.289 119.800 0.002 0.000 2.291 33 Q HA -0.099 4.241 4.340 -0.001 0.000 0.205 33 Q C 2.021 178.022 176.000 0.002 0.000 0.970 33 Q CA 1.507 57.311 55.803 0.002 0.000 0.876 33 Q CB -0.095 28.644 28.738 0.001 0.000 0.935 33 Q HN 0.678 nan 8.270 nan 0.000 0.455 34 A N 0.032 122.853 122.820 0.003 0.000 1.911 34 A HA -0.095 4.224 4.320 -0.001 0.000 0.212 34 A C 1.752 179.338 177.584 0.003 0.000 1.189 34 A CA 1.158 53.197 52.037 0.003 0.000 0.639 34 A CB -0.358 18.644 19.000 0.003 0.000 0.839 34 A HN 0.369 nan 8.150 nan 0.000 0.449 35 D N -0.398 120.004 120.400 0.004 0.000 2.218 35 D HA -0.116 4.524 4.640 -0.001 0.000 0.204 35 D C 1.687 177.990 176.300 0.004 0.000 0.976 35 D CA 1.004 55.007 54.000 0.004 0.000 0.853 35 D CB -0.056 40.746 40.800 0.004 0.000 0.939 35 D HN 0.298 nan 8.370 nan 0.000 0.481 36 L N 0.366 121.591 121.223 0.003 0.000 2.084 36 L HA 0.047 4.387 4.340 -0.001 0.000 0.202 36 L C 1.828 178.700 176.870 0.003 0.000 1.074 36 L CA 1.363 56.205 54.840 0.003 0.000 0.757 36 L CB -0.986 41.075 42.059 0.002 0.000 0.918 36 L HN -0.124 nan 8.230 nan 0.000 0.444 37 N N -0.055 118.647 118.700 0.003 0.000 2.205 37 N HA -0.265 4.474 4.740 -0.001 0.000 0.186 37 N C 1.838 177.350 175.510 0.003 0.000 1.015 37 N CA 1.548 54.600 53.050 0.003 0.000 0.862 37 N CB -0.095 38.394 38.487 0.002 0.000 0.986 37 N HN 0.610 nan 8.380 nan 0.000 0.429 38 E N -0.480 119.722 120.200 0.004 0.000 2.047 38 E HA -0.114 4.236 4.350 -0.001 0.000 0.191 38 E C 1.750 178.353 176.600 0.005 0.000 0.987 38 E CA 1.023 57.425 56.400 0.005 0.000 0.799 38 E CB -0.181 29.522 29.700 0.005 0.000 0.752 38 E HN 0.397 nan 8.360 nan 0.000 0.449 39 A N 1.480 124.303 122.820 0.005 0.000 1.933 39 A HA -0.187 4.133 4.320 -0.001 0.000 0.218 39 A C 2.069 179.655 177.584 0.004 0.000 1.175 39 A CA 1.537 53.577 52.037 0.005 0.000 0.628 39 A CB -0.354 18.649 19.000 0.005 0.000 0.814 39 A HN 0.156 nan 8.150 nan 0.000 0.444 40 K N -0.084 120.318 120.400 0.004 0.000 2.032 40 K HA -0.165 4.154 4.320 -0.001 0.000 0.209 40 K C 2.088 178.690 176.600 0.003 0.000 1.048 40 K CA 1.772 58.060 56.287 0.003 0.000 0.927 40 K CB -0.218 32.284 32.500 0.002 0.000 0.712 40 K HN 0.441 nan 8.250 nan 0.000 0.441 41 K N 0.413 120.815 120.400 0.004 0.000 2.057 41 K HA -0.133 4.187 4.320 -0.001 0.000 0.207 41 K C 2.255 178.858 176.600 0.005 0.000 1.049 41 K CA 1.274 57.563 56.287 0.004 0.000 0.931 41 K CB -0.185 32.318 32.500 0.004 0.000 0.714 41 K HN 0.136 nan 8.250 nan 0.000 0.440 42 A N 1.578 124.401 122.820 0.006 0.000 1.877 42 A HA -0.175 4.145 4.320 -0.001 0.000 0.216 42 A C 2.134 179.722 177.584 0.006 0.000 1.186 42 A CA 1.317 53.358 52.037 0.007 0.000 0.620 42 A CB -0.570 18.435 19.000 0.009 0.000 0.822 42 A HN 0.250 nan 8.150 nan 0.000 0.443 43 L N -0.198 121.028 121.223 0.005 0.000 2.056 43 L HA -0.117 4.223 4.340 -0.001 0.000 0.207 43 L C 2.226 179.098 176.870 0.003 0.000 1.078 43 L CA 2.331 57.173 54.840 0.003 0.000 0.749 43 L CB -0.625 41.435 42.059 0.002 0.000 0.901 43 L HN 0.485 nan 8.230 nan 0.000 0.433 44 E N -0.156 120.045 120.200 0.003 0.000 2.070 44 E HA -0.327 4.022 4.350 -0.001 0.000 0.197 44 E C 2.073 178.675 176.600 0.003 0.000 1.004 44 E CA 1.901 58.303 56.400 0.002 0.000 0.805 44 E CB 0.035 29.737 29.700 0.003 0.000 0.744 44 E HN 0.744 nan 8.360 nan 0.000 0.451 45 E N 0.458 120.660 120.200 0.004 0.000 2.072 45 E HA -0.115 4.235 4.350 -0.001 0.000 0.190 45 E C 2.295 178.897 176.600 0.004 0.000 0.982 45 E CA 0.755 57.158 56.400 0.005 0.000 0.803 45 E CB -0.237 29.466 29.700 0.006 0.000 0.755 45 E HN 0.285 nan 8.360 nan 0.000 0.453 46 I N 0.675 121.248 120.570 0.004 0.000 2.493 46 I HA -0.189 3.981 4.170 -0.001 0.000 0.254 46 I C 1.629 177.746 176.117 0.000 0.000 1.160 46 I CA 1.218 62.520 61.300 0.003 0.000 1.445 46 I CB -0.043 37.959 38.000 0.003 0.000 1.086 46 I HN 0.207 nan 8.210 nan 0.000 0.433 47 E N 0.066 120.266 120.200 0.000 0.000 2.204 47 E HA -0.215 4.135 4.350 -0.001 0.000 0.195 47 E C 1.689 178.289 176.600 -0.001 0.000 0.990 47 E CA 1.670 58.069 56.400 -0.001 0.000 0.821 47 E CB -0.108 29.591 29.700 -0.001 0.000 0.750 47 E HN 0.586 nan 8.360 nan 0.000 0.477 48 T N -1.093 113.461 114.554 0.000 0.000 3.284 48 T HA 0.124 4.474 4.350 -0.001 0.000 0.252 48 T C 0.583 175.283 174.700 -0.000 0.000 1.144 48 T CA -0.067 62.033 62.100 0.000 0.000 1.021 48 T CB -0.230 68.639 68.868 0.001 0.000 0.984 48 T HN -0.109 nan 8.240 nan 0.000 0.545 49 L N 1.372 122.594 121.223 -0.001 0.000 2.375 49 L HA 0.541 4.880 4.340 -0.001 0.000 0.268 49 L C -2.088 174.779 176.870 -0.004 0.000 1.058 49 L CA -2.916 51.923 54.840 -0.002 0.000 0.803 49 L CB 1.287 43.344 42.059 -0.003 0.000 1.212 49 L HN -0.012 nan 8.230 nan 0.000 0.451 50 P HA 0.058 nan 4.420 nan 0.000 0.272 50 P C -0.417 176.877 177.300 -0.010 0.000 1.240 50 P CA -0.280 62.816 63.100 -0.006 0.000 0.791 50 P CB 0.558 32.254 31.700 -0.006 0.000 0.978 51 D N 0.219 120.612 120.400 -0.011 0.000 2.224 51 D HA -0.108 4.532 4.640 -0.001 0.000 0.205 51 D C 0.636 176.925 176.300 -0.019 0.000 0.965 51 D CA 1.197 55.188 54.000 -0.014 0.000 0.852 51 D CB -0.317 40.476 40.800 -0.012 0.000 0.947 51 D HN 0.522 nan 8.370 nan 0.000 0.494 52 D N 0.191 120.581 120.400 -0.018 0.000 2.370 52 D HA 0.164 4.804 4.640 -0.001 0.000 0.230 52 D C 0.245 176.529 176.300 -0.026 0.000 1.143 52 D CA -0.314 53.673 54.000 -0.022 0.000 0.834 52 D CB -0.483 40.307 40.800 -0.017 0.000 0.944 52 D HN -0.053 nan 8.370 nan 0.000 0.504 53 A N 0.397 123.202 122.820 -0.026 0.000 2.488 53 A HA 0.123 4.443 4.320 -0.001 0.000 0.249 53 A C 0.441 177.996 177.584 -0.048 0.000 1.083 53 A CA -0.291 51.731 52.037 -0.026 0.000 0.768 53 A CB 0.175 19.164 19.000 -0.018 0.000 1.017 53 A HN 0.264 nan 8.150 nan 0.000 0.496 54 Q N 1.562 121.335 119.800 -0.046 0.000 2.344 54 Q HA 0.380 4.720 4.340 -0.001 0.000 0.253 54 Q C -0.853 175.085 176.000 -0.103 0.000 1.050 54 Q CA 0.452 56.197 55.803 -0.096 0.000 0.912 54 Q CB 0.405 29.111 28.738 -0.052 0.000 1.258 54 Q HN 0.662 nan 8.270 nan 0.000 0.443 55 I N 2.255 122.714 120.570 -0.186 0.000 2.569 55 I HA 0.344 4.514 4.170 -0.001 0.000 0.296 55 I C -0.947 175.014 176.117 -0.259 0.000 1.028 55 I CA -1.114 60.117 61.300 -0.116 0.000 1.082 55 I CB 1.385 39.352 38.000 -0.056 0.000 1.264 55 I HN 0.429 nan 8.210 nan 0.000 0.429 56 Y N 4.329 124.630 120.300 0.000 0.000 2.335 56 Y HA 0.366 4.915 4.550 -0.001 0.000 0.338 56 Y C 0.161 176.061 175.900 0.000 0.000 0.977 56 Y CA -0.639 57.462 58.100 0.000 0.000 1.114 56 Y CB 1.620 40.080 38.460 0.000 0.000 1.182 56 Y HN 0.410 nan 8.280 nan 0.000 0.463 57 K N 1.595 122.067 120.400 0.120 0.000 2.130 57 K HA 0.297 4.617 4.320 -0.001 0.000 0.268 57 K C -0.484 176.163 176.600 0.078 0.000 0.983 57 K CA -0.493 55.838 56.287 0.073 0.000 0.893 57 K CB 1.482 34.003 32.500 0.034 0.000 1.066 57 K HN 0.647 nan 8.250 nan 0.000 0.450 58 T N 3.689 118.276 114.554 0.055 0.000 2.997 58 T HA 0.186 4.536 4.350 -0.001 0.000 0.311 58 T C -0.688 174.030 174.700 0.030 0.000 1.079 58 T CA -0.586 61.538 62.100 0.042 0.000 0.982 58 T CB -0.300 68.586 68.868 0.030 0.000 1.032 58 T HN 0.343 nan 8.240 nan 0.000 0.581 59 V N 6.879 126.812 119.914 0.031 0.000 2.313 59 V HA 0.427 4.547 4.120 -0.001 0.000 0.252 59 V C 1.708 177.813 176.094 0.018 0.000 1.112 59 V CA 0.609 62.923 62.300 0.022 0.000 0.984 59 V CB -0.483 31.354 31.823 0.023 0.000 1.157 59 V HN 1.195 nan 8.190 nan 0.000 0.493 60 G N 5.878 114.687 108.800 0.014 0.000 2.793 60 G HA2 -0.403 3.556 3.960 -0.001 0.000 0.334 60 G HA3 -0.403 3.556 3.960 -0.001 0.000 0.334 60 G C 0.987 175.893 174.900 0.010 0.000 1.186 60 G CA 1.034 46.141 45.100 0.011 0.000 0.960 60 G HN 0.614 nan 8.290 nan 0.000 0.562 61 T N 1.646 116.206 114.554 0.009 0.000 3.037 61 T HA 0.475 4.825 4.350 -0.001 0.000 0.251 61 T C 1.176 175.881 174.700 0.008 0.000 1.079 61 T CA 0.418 62.522 62.100 0.007 0.000 1.067 61 T CB 0.251 69.122 68.868 0.005 0.000 0.948 61 T HN 0.335 nan 8.240 nan 0.000 0.496 62 L N 1.529 122.760 121.223 0.014 0.000 2.357 62 L HA 0.520 4.860 4.340 -0.001 0.000 0.273 62 L C -0.482 176.405 176.870 0.029 0.000 1.080 62 L CA -0.765 54.087 54.840 0.020 0.000 0.803 62 L CB 1.509 43.583 42.059 0.025 0.000 1.174 62 L HN 0.109 nan 8.230 nan 0.000 0.443 63 I N 4.013 124.603 120.570 0.034 0.000 2.460 63 I HA 0.185 4.355 4.170 -0.001 0.000 0.277 63 I C -0.129 176.070 176.117 0.137 0.000 1.057 63 I CA -0.561 60.775 61.300 0.060 0.000 1.179 63 I CB 1.098 39.098 38.000 0.001 0.000 1.329 63 I HN 0.250 nan 8.210 nan 0.000 0.478 64 V N 2.160 122.164 119.914 0.150 0.000 2.716 64 V HA 0.502 4.622 4.120 -0.001 0.000 0.304 64 V C 0.060 176.262 176.094 0.180 0.000 1.053 64 V CA -1.016 61.383 62.300 0.165 0.000 0.984 64 V CB 1.601 33.469 31.823 0.076 0.000 1.021 64 V HN 0.604 nan 8.190 nan 0.000 0.467 65 K N 1.834 122.280 120.400 0.077 0.000 2.298 65 K HA 0.516 4.836 4.320 -0.001 0.000 0.280 65 K C -0.055 176.450 176.600 -0.158 0.000 1.032 65 K CA 0.125 56.240 56.287 -0.286 0.000 0.958 65 K CB 1.016 33.202 32.500 -0.523 0.000 0.978 65 K HN 1.112 nan 8.250 nan 0.000 0.472 66 T N 1.050 115.500 114.554 -0.173 0.000 2.693 66 T HA 0.480 4.830 4.350 -0.001 0.000 0.278 66 T C -0.908 173.729 174.700 -0.106 0.000 0.994 66 T CA -0.560 61.482 62.100 -0.096 0.000 1.033 66 T CB 1.074 69.913 68.868 -0.049 0.000 1.342 66 T HN 0.778 nan 8.240 nan 0.000 0.538 67 T N -0.089 114.425 114.554 -0.066 0.000 2.950 67 T HA 0.487 4.836 4.350 -0.001 0.000 0.288 67 T C 1.076 175.751 174.700 -0.042 0.000 1.035 67 T CA -0.796 61.270 62.100 -0.058 0.000 1.028 67 T CB 1.475 70.318 68.868 -0.043 0.000 1.109 67 T HN 0.452 nan 8.240 nan 0.000 0.514 68 K N 0.560 120.938 120.400 -0.037 0.000 2.063 68 K HA -0.173 4.147 4.320 -0.001 0.000 0.208 68 K C 1.940 178.528 176.600 -0.019 0.000 1.048 68 K CA 2.026 58.299 56.287 -0.025 0.000 0.928 68 K CB -0.440 32.047 32.500 -0.021 0.000 0.713 68 K HN 0.925 nan 8.250 nan 0.000 0.442 69 E N 0.418 120.607 120.200 -0.019 0.000 2.047 69 E HA -0.181 4.169 4.350 -0.001 0.000 0.191 69 E C 2.060 178.653 176.600 -0.013 0.000 0.987 69 E CA 1.189 57.581 56.400 -0.014 0.000 0.799 69 E CB -0.008 29.684 29.700 -0.014 0.000 0.752 69 E HN 0.157 nan 8.360 nan 0.000 0.449 70 K N -0.197 120.193 120.400 -0.016 0.000 2.148 70 K HA -0.071 4.248 4.320 -0.001 0.000 0.204 70 K C 1.988 178.582 176.600 -0.011 0.000 1.050 70 K CA 0.891 57.170 56.287 -0.013 0.000 0.942 70 K CB -0.078 32.412 32.500 -0.016 0.000 0.724 70 K HN 0.179 nan 8.250 nan 0.000 0.446 71 A N 0.717 123.529 122.820 -0.013 0.000 1.930 71 A HA -0.107 4.213 4.320 -0.001 0.000 0.217 71 A C 2.135 179.716 177.584 -0.005 0.000 1.175 71 A CA 1.674 53.705 52.037 -0.009 0.000 0.627 71 A CB -0.556 18.437 19.000 -0.012 0.000 0.815 71 A HN 0.265 nan 8.150 nan 0.000 0.443 72 V N -2.253 117.657 119.914 -0.006 0.000 2.591 72 V HA -0.201 3.919 4.120 -0.001 0.000 0.249 72 V C 2.274 178.366 176.094 -0.003 0.000 1.053 72 V CA 1.939 64.237 62.300 -0.004 0.000 1.068 72 V CB -1.082 30.738 31.823 -0.004 0.000 0.689 72 V HN 0.633 nan 8.190 nan 0.000 0.462 73 Q N 1.072 120.869 119.800 -0.004 0.000 1.948 73 Q HA -0.289 4.051 4.340 -0.001 0.000 0.205 73 Q C 2.325 178.324 176.000 -0.002 0.000 0.992 73 Q CA 2.818 58.619 55.803 -0.003 0.000 0.849 73 Q CB -0.317 28.419 28.738 -0.004 0.000 0.918 73 Q HN 0.808 nan 8.270 nan 0.000 0.421 74 E N 0.398 120.598 120.200 -0.001 0.000 2.209 74 E HA -0.197 4.152 4.350 -0.001 0.000 0.196 74 E C 2.096 178.697 176.600 0.002 0.000 0.993 74 E CA 0.941 57.341 56.400 0.001 0.000 0.819 74 E CB -0.145 29.556 29.700 0.001 0.000 0.745 74 E HN 0.404 nan 8.360 nan 0.000 0.477 75 L N 0.681 121.905 121.223 0.001 0.000 2.156 75 L HA -0.129 4.211 4.340 -0.001 0.000 0.208 75 L C 2.146 179.017 176.870 0.002 0.000 1.095 75 L CA 0.989 55.830 54.840 0.003 0.000 0.770 75 L CB 0.043 42.104 42.059 0.003 0.000 0.914 75 L HN 0.042 nan 8.230 nan 0.000 0.439 76 K N -0.309 120.092 120.400 0.001 0.000 2.062 76 K HA -0.141 4.179 4.320 -0.001 0.000 0.205 76 K C 1.851 178.452 176.600 0.001 0.000 1.051 76 K CA 1.321 57.608 56.287 0.001 0.000 0.941 76 K CB -0.000 32.500 32.500 -0.000 0.000 0.719 76 K HN 0.441 nan 8.250 nan 0.000 0.440 77 E N 1.276 121.476 120.200 0.001 0.000 2.051 77 E HA -0.234 4.116 4.350 -0.001 0.000 0.192 77 E C 2.022 178.623 176.600 0.002 0.000 0.991 77 E CA 1.059 57.459 56.400 0.001 0.000 0.799 77 E CB -0.145 29.555 29.700 0.001 0.000 0.748 77 E HN 0.196 nan 8.360 nan 0.000 0.449 78 K N 0.732 121.134 120.400 0.003 0.000 2.063 78 K HA -0.167 4.152 4.320 -0.001 0.000 0.208 78 K C 2.210 178.812 176.600 0.003 0.000 1.048 78 K CA 1.221 57.510 56.287 0.003 0.000 0.928 78 K CB -0.010 32.492 32.500 0.004 0.000 0.713 78 K HN 0.037 nan 8.250 nan 0.000 0.442 79 I N 1.522 122.093 120.570 0.003 0.000 2.142 79 I HA -0.250 3.920 4.170 -0.001 0.000 0.240 79 I C 2.074 178.192 176.117 0.002 0.000 1.078 79 I CA 1.609 62.910 61.300 0.002 0.000 1.343 79 I CB -1.042 36.959 38.000 0.002 0.000 1.046 79 I HN 0.349 nan 8.210 nan 0.000 0.405 80 E N 0.650 120.851 120.200 0.002 0.000 2.013 80 E HA -0.257 4.092 4.350 -0.001 0.000 0.202 80 E C 2.088 178.689 176.600 0.001 0.000 1.018 80 E CA 2.540 58.941 56.400 0.001 0.000 0.834 80 E CB -0.345 29.356 29.700 0.001 0.000 0.770 80 E HN 0.582 nan 8.360 nan 0.000 0.459 81 T N 0.203 114.758 114.554 0.002 0.000 2.759 81 T HA -0.181 4.169 4.350 -0.001 0.000 0.269 81 T C 1.997 176.698 174.700 0.002 0.000 1.042 81 T CA 1.024 63.125 62.100 0.002 0.000 1.140 81 T CB -0.370 68.500 68.868 0.002 0.000 0.864 81 T HN 0.085 nan 8.240 nan 0.000 0.455 82 L N 0.221 121.445 121.223 0.002 0.000 2.093 82 L HA 0.036 4.375 4.340 -0.001 0.000 0.208 82 L C 2.960 179.831 176.870 0.002 0.000 1.085 82 L CA 1.704 56.545 54.840 0.003 0.000 0.755 82 L CB -0.301 41.760 42.059 0.003 0.000 0.904 82 L HN 0.356 nan 8.230 nan 0.000 0.435 83 E N -1.020 119.181 120.200 0.002 0.000 2.152 83 E HA -0.176 4.174 4.350 -0.001 0.000 0.192 83 E C 2.130 178.731 176.600 0.001 0.000 0.983 83 E CA 0.989 57.390 56.400 0.001 0.000 0.818 83 E CB 0.196 29.896 29.700 0.001 0.000 0.758 83 E HN 0.295 nan 8.360 nan 0.000 0.467 84 V N 0.935 120.850 119.914 0.001 0.000 2.287 84 V HA -0.284 3.836 4.120 -0.001 0.000 0.248 84 V C 2.482 178.576 176.094 0.001 0.000 1.053 84 V CA 2.108 64.409 62.300 0.001 0.000 1.027 84 V CB -0.504 31.320 31.823 0.001 0.000 0.646 84 V HN 0.267 nan 8.190 nan 0.000 0.447 85 R N -0.604 119.897 120.500 0.002 0.000 2.148 85 R HA -0.118 4.221 4.340 -0.001 0.000 0.227 85 R C 2.218 178.519 176.300 0.002 0.000 1.103 85 R CA 1.151 57.252 56.100 0.002 0.000 0.983 85 R CB -0.256 30.046 30.300 0.003 0.000 0.874 85 R HN 0.447 nan 8.270 nan 0.000 0.451 86 L N 1.647 122.871 121.223 0.001 0.000 2.017 86 L HA -0.187 4.153 4.340 -0.001 0.000 0.208 86 L C 1.473 178.343 176.870 -0.000 0.000 1.073 86 L CA 1.862 56.703 54.840 0.001 0.000 0.745 86 L CB -0.660 41.400 42.059 0.001 0.000 0.894 86 L HN 0.164 nan 8.230 nan 0.000 0.432 87 N N 0.220 118.919 118.700 -0.001 0.000 2.166 87 N HA -0.161 4.579 4.740 -0.001 0.000 0.186 87 N C 1.839 177.348 175.510 -0.002 0.000 1.019 87 N CA 1.474 54.523 53.050 -0.002 0.000 0.856 87 N CB -0.519 37.967 38.487 -0.002 0.000 0.993 87 N HN 0.525 nan 8.380 nan 0.000 0.426 88 A N 2.073 124.893 122.820 -0.001 0.000 1.859 88 A HA -0.127 4.192 4.320 -0.001 0.000 0.217 88 A C 2.129 179.713 177.584 -0.000 0.000 1.198 88 A CA 1.166 53.203 52.037 0.000 0.000 0.629 88 A CB -0.666 18.335 19.000 0.002 0.000 0.830 88 A HN 0.121 nan 8.150 nan 0.000 0.446 89 L N 0.339 121.562 121.223 0.000 0.000 2.201 89 L HA -0.124 4.216 4.340 -0.001 0.000 0.212 89 L C 2.132 179.000 176.870 -0.003 0.000 1.105 89 L CA 1.403 56.243 54.840 0.000 0.000 0.775 89 L CB -1.762 40.298 42.059 0.002 0.000 0.913 89 L HN 0.445 nan 8.230 nan 0.000 0.440 90 N N 0.202 118.899 118.700 -0.004 0.000 2.142 90 N HA -0.148 4.591 4.740 -0.001 0.000 0.186 90 N C 1.918 177.422 175.510 -0.010 0.000 1.023 90 N CA 1.014 54.060 53.050 -0.007 0.000 0.852 90 N CB 0.036 38.520 38.487 -0.006 0.000 0.998 90 N HN 0.397 nan 8.380 nan 0.000 0.424 91 R N 0.927 121.421 120.500 -0.010 0.000 2.066 91 R HA -0.082 4.257 4.340 -0.001 0.000 0.232 91 R C 2.172 178.461 176.300 -0.018 0.000 1.131 91 R CA 0.894 56.986 56.100 -0.013 0.000 0.955 91 R CB -0.434 29.860 30.300 -0.010 0.000 0.851 91 R HN 0.364 nan 8.270 nan 0.000 0.432 92 Q N 0.962 120.754 119.800 -0.013 0.000 2.234 92 Q HA -0.209 4.131 4.340 -0.001 0.000 0.206 92 Q C 1.911 177.897 176.000 -0.024 0.000 0.980 92 Q CA 1.447 57.241 55.803 -0.015 0.000 0.869 92 Q CB 0.139 28.876 28.738 -0.002 0.000 0.912 92 Q HN 0.388 nan 8.270 nan 0.000 0.436 93 E N 0.089 120.277 120.200 -0.021 0.000 2.021 93 E HA -0.222 4.128 4.350 -0.001 0.000 0.189 93 E C 1.866 178.444 176.600 -0.038 0.000 0.980 93 E CA 0.936 57.322 56.400 -0.024 0.000 0.803 93 E CB -0.033 29.658 29.700 -0.015 0.000 0.766 93 E HN 0.393 nan 8.360 nan 0.000 0.449 94 Q N -0.001 119.779 119.800 -0.034 0.000 2.437 94 Q HA -0.150 4.190 4.340 -0.001 0.000 0.210 94 Q C 1.990 177.955 176.000 -0.058 0.000 0.972 94 Q CA 1.686 57.465 55.803 -0.040 0.000 0.903 94 Q CB 0.071 28.791 28.738 -0.029 0.000 0.967 94 Q HN 0.131 nan 8.270 nan 0.000 0.486 95 K N 0.411 120.772 120.400 -0.066 0.000 2.067 95 K HA 0.010 4.330 4.320 -0.001 0.000 0.203 95 K C 1.554 178.055 176.600 -0.164 0.000 1.048 95 K CA 1.085 57.317 56.287 -0.093 0.000 0.954 95 K CB -0.683 31.775 32.500 -0.071 0.000 0.737 95 K HN 0.315 nan 8.250 nan 0.000 0.444 96 I N 1.490 121.963 120.570 -0.162 0.000 2.493 96 I HA -0.218 3.951 4.170 -0.001 0.000 0.254 96 I C 2.040 178.029 176.117 -0.214 0.000 1.160 96 I CA 1.269 62.418 61.300 -0.252 0.000 1.445 96 I CB -0.242 37.687 38.000 -0.118 0.000 1.086 96 I HN 0.442 nan 8.210 nan 0.000 0.433 97 N N 0.528 119.153 118.700 -0.125 0.000 2.300 97 N HA -0.141 4.599 4.740 -0.001 0.000 0.179 97 N C 2.087 177.541 175.510 -0.093 0.000 1.016 97 N CA 1.053 54.051 53.050 -0.087 0.000 0.876 97 N CB -0.041 38.415 38.487 -0.052 0.000 0.979 97 N HN 0.399 nan 8.380 nan 0.000 0.432 98 E N 2.034 122.170 120.200 -0.107 0.000 2.150 98 E HA -0.129 4.220 4.350 -0.001 0.000 0.193 98 E C 1.797 178.325 176.600 -0.120 0.000 0.985 98 E CA 0.993 57.337 56.400 -0.093 0.000 0.814 98 E CB -0.344 29.307 29.700 -0.081 0.000 0.752 98 E HN 0.147 nan 8.360 nan 0.000 0.466 99 K N -0.014 120.253 120.400 -0.222 0.000 2.155 99 K HA 0.057 4.376 4.320 -0.001 0.000 0.203 99 K C 2.237 178.744 176.600 -0.156 0.000 1.052 99 K CA 1.010 57.120 56.287 -0.296 0.000 0.948 99 K CB -0.370 31.623 32.500 -0.845 0.000 0.728 99 K HN 0.351 nan 8.250 nan 0.000 0.448 100 V N 1.998 121.831 119.914 -0.135 0.000 2.307 100 V HA -0.217 3.903 4.120 -0.001 0.000 0.245 100 V C 2.701 178.790 176.094 -0.009 0.000 1.045 100 V CA 2.517 64.803 62.300 -0.023 0.000 1.024 100 V CB -0.638 31.175 31.823 -0.016 0.000 0.651 100 V HN 0.394 nan 8.190 nan 0.000 0.449 101 K N -0.121 120.262 120.400 -0.028 0.000 2.362 101 K HA -0.156 4.164 4.320 -0.001 0.000 0.200 101 K C 1.933 178.528 176.600 -0.009 0.000 1.046 101 K CA 1.623 57.900 56.287 -0.016 0.000 0.952 101 K CB -0.495 31.991 32.500 -0.022 0.000 0.753 101 K HN 0.709 nan 8.250 nan 0.000 0.466 102 E N -0.058 120.135 120.200 -0.012 0.000 2.060 102 E HA 0.010 4.360 4.350 -0.001 0.000 0.189 102 E C 1.962 178.574 176.600 0.020 0.000 0.974 102 E CA 0.541 56.941 56.400 0.001 0.000 0.808 102 E CB -0.016 29.682 29.700 -0.004 0.000 0.768 102 E HN 0.514 nan 8.360 nan 0.000 0.453 103 L N 0.939 122.184 121.223 0.037 0.000 2.156 103 L HA -0.074 4.266 4.340 -0.001 0.000 0.208 103 L C 2.729 179.620 176.870 0.034 0.000 1.095 103 L CA 1.476 56.346 54.840 0.050 0.000 0.770 103 L CB -0.511 41.600 42.059 0.086 0.000 0.914 103 L HN 0.336 nan 8.230 nan 0.000 0.439 104 T N -3.890 110.680 114.554 0.027 0.000 2.995 104 T HA -0.126 4.223 4.350 -0.001 0.000 0.269 104 T C 1.917 176.625 174.700 0.013 0.000 1.091 104 T CA 1.295 63.406 62.100 0.019 0.000 1.128 104 T CB -0.178 68.698 68.868 0.014 0.000 0.891 104 T HN 0.430 nan 8.240 nan 0.000 0.492 105 Q N 1.091 120.898 119.800 0.012 0.000 2.259 105 Q HA 0.365 4.705 4.340 -0.001 0.000 0.201 105 Q C 2.424 178.430 176.000 0.010 0.000 0.938 105 Q CA 1.269 57.077 55.803 0.008 0.000 0.872 105 Q CB -1.062 27.679 28.738 0.005 0.000 0.971 105 Q HN 0.827 nan 8.270 nan 0.000 0.494 106 K N 0.429 120.837 120.400 0.014 0.000 2.228 106 K HA 0.305 4.625 4.320 -0.001 0.000 0.202 106 K C 1.944 178.552 176.600 0.014 0.000 1.051 106 K CA 1.079 57.375 56.287 0.014 0.000 0.960 106 K CB -0.299 32.212 32.500 0.019 0.000 0.743 106 K HN 0.614 nan 8.250 nan 0.000 0.458 107 I N 0.501 121.081 120.570 0.016 0.000 2.703 107 I HA -0.120 4.049 4.170 -0.001 0.000 0.259 107 I C 3.245 179.368 176.117 0.011 0.000 1.151 107 I CA 1.131 62.440 61.300 0.014 0.000 1.470 107 I CB 0.214 38.224 38.000 0.017 0.000 1.112 107 I HN 0.521 nan 8.210 nan 0.000 0.437 108 Q N 0.567 120.373 119.800 0.010 0.000 2.311 108 Q HA 0.069 4.409 4.340 -0.001 0.000 0.203 108 Q C 2.156 178.160 176.000 0.006 0.000 0.954 108 Q CA 1.261 57.069 55.803 0.008 0.000 0.885 108 Q CB -0.587 28.155 28.738 0.007 0.000 0.963 108 Q HN 0.607 nan 8.270 nan 0.000 0.471 109 A N -0.096 122.728 122.820 0.007 0.000 2.030 109 A HA 0.663 4.982 4.320 -0.001 0.000 0.215 109 A C 1.705 179.292 177.584 0.005 0.000 1.164 109 A CA 0.884 52.925 52.037 0.006 0.000 0.697 109 A CB -0.234 18.770 19.000 0.006 0.000 0.827 109 A HN 0.882 nan 8.150 nan 0.000 0.457 110 A N 0.000 122.824 122.820 0.006 0.000 2.254 110 A HA 0.000 4.320 4.320 -0.001 0.000 0.244 110 A CA 0.000 52.041 52.037 0.006 0.000 0.836 110 A CB 0.000 19.004 19.000 0.007 0.000 0.831 110 A HN 0.000 nan 8.150 nan 0.000 0.486