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 3kwr_1_A DATA FIRST_RESID 7 DATA SEQUENCE EVKYPAIFRD EGTYWDVRFP DVPAAQTFGA SVQVAADNAA NALAIALFEQ DATA SEQUENCE SLPPASDPQY WRLASTEFVV WITXADVQFG PGA 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 7 E HA 0.000 nan 4.350 nan 0.000 0.291 7 E C 0.000 176.586 176.600 -0.023 0.000 1.382 7 E CA 0.000 56.391 56.400 -0.014 0.000 0.976 7 E CB 0.000 29.688 29.700 -0.020 0.000 0.812 8 V N 3.636 123.550 119.914 0.001 0.000 2.383 8 V HA 0.358 4.478 4.120 -0.000 0.000 0.275 8 V C -0.178 175.918 176.094 0.005 0.000 1.036 8 V CA -0.204 62.087 62.300 -0.014 0.000 0.889 8 V CB 0.986 32.842 31.823 0.056 0.000 0.985 8 V HN 0.469 nan 8.190 nan 0.000 0.459 9 K N 4.784 125.132 120.400 -0.088 0.000 2.378 9 K HA 0.682 5.002 4.320 -0.000 0.000 0.252 9 K C -1.711 174.889 176.600 0.000 0.000 0.931 9 K CA -0.698 55.638 56.287 0.082 0.000 0.794 9 K CB 2.426 35.006 32.500 0.133 0.000 1.181 9 K HN 0.519 nan 8.250 nan 0.000 0.425 10 Y N 1.340 121.899 120.300 0.433 0.000 2.545 10 Y HA 0.340 4.890 4.550 -0.000 0.000 0.348 10 Y C -2.327 173.692 175.900 0.199 0.000 1.002 10 Y CA -2.496 55.822 58.100 0.362 0.000 1.039 10 Y CB 1.933 40.511 38.460 0.198 0.000 1.271 10 Y HN 0.429 nan 8.280 nan 0.000 0.467 11 P HA 0.346 nan 4.420 nan 0.000 0.293 11 P C -1.148 176.168 177.300 0.026 0.000 1.313 11 P CA -0.074 62.678 63.100 -0.579 0.000 0.787 11 P CB 1.176 32.212 31.700 -1.108 0.000 0.910 12 A N 5.032 127.757 122.820 -0.158 0.000 2.303 12 A HA 0.608 4.928 4.320 -0.000 0.000 0.317 12 A C 0.078 177.581 177.584 -0.135 0.000 1.149 12 A CA -0.935 50.826 52.037 -0.460 0.000 0.822 12 A CB 0.361 18.969 19.000 -0.654 0.000 1.131 12 A HN 0.510 nan 8.150 nan 0.000 0.493 13 I N 2.077 122.531 120.570 -0.194 0.000 2.304 13 I HA 0.246 4.416 4.170 -0.000 0.000 0.291 13 I C -1.095 174.974 176.117 -0.080 0.000 1.018 13 I CA -0.101 61.143 61.300 -0.093 0.000 1.260 13 I CB 0.647 38.542 38.000 -0.175 0.000 1.390 13 I HN 0.450 nan 8.210 nan 0.000 0.475 14 F N 5.884 125.629 119.950 -0.341 0.000 2.410 14 F HA 0.482 5.009 4.527 -0.000 0.000 0.349 14 F C 0.549 176.406 175.800 0.096 0.000 1.117 14 F CA -0.536 57.333 58.000 -0.217 0.000 1.104 14 F CB 1.016 39.600 39.000 -0.694 0.000 1.122 14 F HN 0.366 nan 8.300 nan 0.000 0.483 15 R N 2.528 123.221 120.500 0.321 0.000 2.439 15 R HA 0.232 4.572 4.340 -0.000 0.000 0.310 15 R C -1.276 175.007 176.300 -0.029 0.000 0.955 15 R CA -0.758 55.449 56.100 0.178 0.000 0.853 15 R CB 0.958 31.259 30.300 0.002 0.000 1.171 15 R HN 0.526 nan 8.270 nan 0.000 0.449 16 D N 3.192 123.423 120.400 -0.282 0.000 2.344 16 D HA 0.000 4.640 4.640 -0.000 0.000 0.253 16 D C -0.174 175.745 176.300 -0.635 0.000 1.255 16 D CA 0.272 53.697 54.000 -0.957 0.000 0.894 16 D CB 1.070 41.451 40.800 -0.698 0.000 1.067 16 D HN 0.479 nan 8.370 nan 0.000 0.492 17 E N 2.526 122.244 120.200 -0.803 0.000 2.437 17 E HA 0.196 4.546 4.350 -0.000 0.000 0.195 17 E C 1.397 177.639 176.600 -0.596 0.000 1.029 17 E CA 0.148 56.108 56.400 -0.733 0.000 0.948 17 E CB 0.446 29.402 29.700 -1.239 0.000 1.082 17 E HN 0.811 nan 8.360 nan 0.000 0.456 18 G N 1.575 110.068 108.800 -0.512 0.000 3.329 18 G HA2 -0.404 3.556 3.960 -0.000 0.000 0.220 18 G HA3 -0.404 3.556 3.960 -0.000 0.000 0.220 18 G C 1.346 176.109 174.900 -0.229 0.000 1.358 18 G CA 0.904 45.822 45.100 -0.303 0.000 0.856 18 G HN 0.393 nan 8.290 nan 0.000 0.551 19 T N -1.717 112.725 114.554 -0.187 0.000 3.054 19 T HA 0.599 4.949 4.350 -0.000 0.000 0.255 19 T C 0.307 175.078 174.700 0.118 0.000 1.035 19 T CA 1.158 63.255 62.100 -0.006 0.000 0.941 19 T CB 0.157 69.074 68.868 0.082 0.000 1.026 19 T HN 1.937 nan 8.240 nan 0.000 0.533 20 Y N -2.503 117.703 120.300 -0.157 0.000 2.818 20 Y HA 0.669 5.219 4.550 -0.000 0.000 0.341 20 Y C -2.479 173.261 175.900 -0.267 0.000 1.283 20 Y CA -3.091 54.972 58.100 -0.062 0.000 1.075 20 Y CB 0.289 38.779 38.460 0.049 0.000 1.370 20 Y HN -0.004 nan 8.280 nan 0.000 0.448 21 W N 2.145 123.568 121.300 0.206 0.000 2.471 21 W HA 0.434 5.094 4.660 0.000 0.000 0.318 21 W C -0.528 176.074 176.519 0.138 0.000 1.034 21 W CA -0.285 57.105 57.345 0.074 0.000 1.224 21 W CB 1.607 31.144 29.460 0.128 0.000 1.335 21 W HN 0.527 nan 8.180 nan 0.000 0.452 22 D N 2.201 122.701 120.400 0.167 0.000 2.345 22 D HA 0.327 4.967 4.640 -0.000 0.000 0.247 22 D C -1.042 175.212 176.300 -0.076 0.000 1.108 22 D CA 0.208 54.287 54.000 0.132 0.000 0.894 22 D CB 1.629 42.450 40.800 0.036 0.000 1.203 22 D HN 0.122 nan 8.370 nan 0.000 0.430 23 V N 4.637 124.454 119.914 -0.162 0.000 2.531 23 V HA 0.468 4.588 4.120 -0.000 0.000 0.301 23 V C 0.015 175.942 176.094 -0.278 0.000 1.034 23 V CA -0.796 61.236 62.300 -0.447 0.000 0.865 23 V CB 1.885 33.312 31.823 -0.661 0.000 0.995 23 V HN 0.626 nan 8.190 nan 0.000 0.424 24 R N 3.185 123.483 120.500 -0.337 0.000 2.771 24 R HA 0.731 5.071 4.340 -0.000 0.000 0.274 24 R C -2.063 174.023 176.300 -0.357 0.000 0.987 24 R CA -0.717 55.252 56.100 -0.218 0.000 0.908 24 R CB 1.982 32.205 30.300 -0.129 0.000 1.213 24 R HN 0.389 nan 8.270 nan 0.000 0.468 25 F N 1.730 121.640 119.950 -0.068 0.000 2.382 25 F HA 0.401 4.928 4.527 -0.000 0.000 0.361 25 F C -1.670 174.090 175.800 -0.066 0.000 1.109 25 F CA -2.426 55.550 58.000 -0.039 0.000 1.031 25 F CB 2.236 41.214 39.000 -0.038 0.000 1.234 25 F HN 0.430 nan 8.300 nan 0.000 0.445 26 P HA -0.162 nan 4.420 nan 0.000 0.218 26 P C 0.828 178.187 177.300 0.099 0.000 1.148 26 P CA 1.410 64.502 63.100 -0.013 0.000 0.822 26 P CB 0.306 31.896 31.700 -0.183 0.000 0.784 27 D N -1.510 119.002 120.400 0.187 0.000 2.323 27 D HA 0.019 4.659 4.640 -0.000 0.000 0.209 27 D C 0.281 176.553 176.300 -0.046 0.000 0.973 27 D CA 0.798 54.870 54.000 0.120 0.000 0.874 27 D CB 0.467 41.404 40.800 0.229 0.000 0.930 27 D HN 0.074 nan 8.370 nan 0.000 0.521 28 V N 1.915 121.792 119.914 -0.061 0.000 2.554 28 V HA 0.108 4.228 4.120 -0.000 0.000 0.258 28 V C -1.925 174.149 176.094 -0.034 0.000 0.919 28 V CA -0.974 61.223 62.300 -0.173 0.000 0.910 28 V CB 1.926 33.458 31.823 -0.485 0.000 1.100 28 V HN -0.174 nan 8.190 nan 0.000 0.491 29 P HA -0.125 nan 4.420 nan 0.000 0.218 29 P C 1.557 178.870 177.300 0.021 0.000 1.148 29 P CA 1.570 64.680 63.100 0.018 0.000 0.822 29 P CB 0.360 32.061 31.700 0.003 0.000 0.784 30 A N -0.390 122.427 122.820 -0.004 0.000 2.239 30 A HA 0.186 4.506 4.320 -0.000 0.000 0.209 30 A C 1.928 179.518 177.584 0.011 0.000 1.171 30 A CA 1.111 53.150 52.037 0.003 0.000 0.768 30 A CB -1.092 17.903 19.000 -0.007 0.000 0.790 30 A HN 0.197 nan 8.150 nan 0.000 0.478 31 A N -0.778 122.055 122.820 0.021 0.000 2.370 31 A HA 0.248 4.568 4.320 -0.000 0.000 0.238 31 A C 0.865 178.567 177.584 0.197 0.000 1.289 31 A CA -0.181 51.889 52.037 0.055 0.000 0.885 31 A CB -0.381 18.541 19.000 -0.130 0.000 0.961 31 A HN 0.599 nan 8.150 nan 0.000 0.499 32 Q N 0.453 120.334 119.800 0.134 0.000 2.330 32 Q HA 0.327 4.667 4.340 -0.000 0.000 0.279 32 Q C 0.092 176.149 176.000 0.094 0.000 1.024 32 Q CA 0.771 56.639 55.803 0.109 0.000 0.900 32 Q CB 0.391 29.174 28.738 0.074 0.000 1.221 32 Q HN 0.411 nan 8.270 nan 0.000 0.396 33 T N 2.307 116.908 114.554 0.078 0.000 2.626 33 T HA 0.740 5.090 4.350 -0.000 0.000 0.299 33 T C -1.933 172.851 174.700 0.139 0.000 1.181 33 T CA -0.384 61.737 62.100 0.034 0.000 1.053 33 T CB 0.653 69.474 68.868 -0.079 0.000 1.566 33 T HN 0.578 nan 8.240 nan 0.000 0.486 34 F N -1.646 118.295 119.950 -0.015 0.000 2.773 34 F HA 0.859 5.386 4.527 0.000 0.000 0.314 34 F C -0.509 175.327 175.800 0.059 0.000 1.160 34 F CA -0.565 57.457 58.000 0.036 0.000 0.920 34 F CB 1.079 40.132 39.000 0.089 0.000 1.323 34 F HN 0.885 nan 8.300 nan 0.000 0.457 35 G N -0.779 108.225 108.800 0.340 0.000 2.646 35 G HA2 0.599 4.559 3.960 -0.000 0.000 0.291 35 G HA3 0.599 4.559 3.960 -0.000 0.000 0.291 35 G C -0.388 174.764 174.900 0.420 0.000 1.445 35 G CA -0.455 44.793 45.100 0.246 0.000 0.814 35 G HN 1.243 nan 8.290 nan 0.000 0.495 36 A N -0.355 122.657 122.820 0.320 0.000 2.014 36 A HA 0.444 4.764 4.320 -0.000 0.000 0.218 36 A C 1.582 179.414 177.584 0.413 0.000 1.163 36 A CA 1.970 54.210 52.037 0.338 0.000 0.652 36 A CB -0.459 18.672 19.000 0.218 0.000 0.808 36 A HN 1.903 nan 8.150 nan 0.000 0.449 37 S N -2.929 113.001 115.700 0.384 0.000 2.632 37 S HA 0.500 4.969 4.470 -0.000 0.000 0.289 37 S C 0.707 175.428 174.600 0.200 0.000 1.115 37 S CA -0.073 58.339 58.200 0.355 0.000 0.889 37 S CB 1.452 64.772 63.200 0.200 0.000 1.116 37 S HN 0.123 nan 8.310 nan 0.000 0.486 38 V N 1.152 121.005 119.914 -0.101 0.000 2.287 38 V HA -0.182 3.938 4.120 -0.000 0.000 0.248 38 V C 2.896 179.019 176.094 0.048 0.000 1.053 38 V CA 2.536 64.691 62.300 -0.240 0.000 1.027 38 V CB -1.049 30.532 31.823 -0.405 0.000 0.646 38 V HN 0.968 nan 8.190 nan 0.000 0.447 39 Q N -0.125 119.696 119.800 0.035 0.000 2.079 39 Q HA -0.122 4.217 4.340 -0.000 0.000 0.200 39 Q C 2.061 178.117 176.000 0.093 0.000 0.974 39 Q CA 1.897 57.736 55.803 0.058 0.000 0.840 39 Q CB -0.502 28.258 28.738 0.038 0.000 0.898 39 Q HN 0.468 nan 8.270 nan 0.000 0.430 40 V N 0.680 120.654 119.914 0.099 0.000 2.295 40 V HA -0.285 3.835 4.120 -0.000 0.000 0.246 40 V C 2.277 178.425 176.094 0.090 0.000 1.049 40 V CA 1.814 64.168 62.300 0.090 0.000 1.024 40 V CB -1.325 30.555 31.823 0.095 0.000 0.648 40 V HN 0.506 nan 8.190 nan 0.000 0.447 41 A N 0.003 122.901 122.820 0.129 0.000 1.908 41 A HA -0.179 4.141 4.320 -0.000 0.000 0.218 41 A C 2.421 180.062 177.584 0.096 0.000 1.181 41 A CA 2.303 54.383 52.037 0.071 0.000 0.627 41 A CB -0.800 18.229 19.000 0.048 0.000 0.818 41 A HN 0.595 nan 8.150 nan 0.000 0.445 42 A N -0.056 122.933 122.820 0.281 0.000 1.898 42 A HA -0.165 4.154 4.320 -0.000 0.000 0.216 42 A C 1.769 179.461 177.584 0.181 0.000 1.181 42 A CA 1.830 54.063 52.037 0.327 0.000 0.620 42 A CB -0.575 18.573 19.000 0.248 0.000 0.819 42 A HN 0.469 nan 8.150 nan 0.000 0.442 43 D N 0.411 120.882 120.400 0.119 0.000 2.104 43 D HA -0.143 4.497 4.640 -0.000 0.000 0.194 43 D C 1.603 177.942 176.300 0.065 0.000 0.994 43 D CA 1.396 55.444 54.000 0.080 0.000 0.830 43 D CB -0.430 40.403 40.800 0.055 0.000 0.959 43 D HN 0.382 nan 8.370 nan 0.000 0.452 44 N N 0.824 119.549 118.700 0.040 0.000 2.120 44 N HA -0.087 4.653 4.740 -0.000 0.000 0.188 44 N C 1.768 177.302 175.510 0.041 0.000 1.024 44 N CA 1.203 54.253 53.050 -0.000 0.000 0.852 44 N CB -0.466 37.975 38.487 -0.077 0.000 1.003 44 N HN 0.131 nan 8.380 nan 0.000 0.424 45 A N 1.001 123.879 122.820 0.096 0.000 1.940 45 A HA -0.025 4.295 4.320 -0.000 0.000 0.219 45 A C 2.354 180.081 177.584 0.239 0.000 1.176 45 A CA 1.959 54.134 52.037 0.229 0.000 0.631 45 A CB -0.820 18.346 19.000 0.278 0.000 0.814 45 A HN 0.323 nan 8.150 nan 0.000 0.446 46 A N 0.149 123.075 122.820 0.177 0.000 1.902 46 A HA -0.192 4.128 4.320 -0.000 0.000 0.217 46 A C 1.952 179.576 177.584 0.067 0.000 1.181 46 A CA 1.740 53.855 52.037 0.129 0.000 0.623 46 A CB -0.558 18.509 19.000 0.111 0.000 0.818 46 A HN 0.553 nan 8.150 nan 0.000 0.443 47 N N 0.311 119.041 118.700 0.050 0.000 2.216 47 N HA -0.054 4.686 4.740 -0.000 0.000 0.183 47 N C 1.893 177.406 175.510 0.005 0.000 1.017 47 N CA 1.404 54.465 53.050 0.019 0.000 0.861 47 N CB -0.521 37.970 38.487 0.007 0.000 0.986 47 N HN 0.456 nan 8.380 nan 0.000 0.428 48 A N 1.366 124.196 122.820 0.017 0.000 1.933 48 A HA -0.049 4.271 4.320 -0.000 0.000 0.218 48 A C 2.386 179.939 177.584 -0.050 0.000 1.175 48 A CA 0.832 52.872 52.037 0.005 0.000 0.628 48 A CB -0.683 18.353 19.000 0.061 0.000 0.814 48 A HN 0.192 nan 8.150 nan 0.000 0.444 49 L N -0.831 120.331 121.223 -0.103 0.000 2.017 49 L HA -0.224 4.116 4.340 -0.000 0.000 0.208 49 L C 3.144 179.963 176.870 -0.085 0.000 1.073 49 L CA 1.136 55.847 54.840 -0.216 0.000 0.745 49 L CB -0.585 41.328 42.059 -0.243 0.000 0.894 49 L HN 0.453 nan 8.230 nan 0.000 0.432 50 A N 0.317 123.124 122.820 -0.021 0.000 1.908 50 A HA -0.219 4.101 4.320 -0.000 0.000 0.218 50 A C 2.195 179.797 177.584 0.029 0.000 1.181 50 A CA 1.711 53.760 52.037 0.020 0.000 0.627 50 A CB -0.725 18.288 19.000 0.021 0.000 0.818 50 A HN 0.361 nan 8.150 nan 0.000 0.445 51 I N -0.328 120.238 120.570 -0.006 0.000 2.163 51 I HA -0.311 3.859 4.170 -0.000 0.000 0.243 51 I C 2.936 179.073 176.117 0.034 0.000 1.085 51 I CA 1.297 62.592 61.300 -0.009 0.000 1.347 51 I CB -0.307 37.676 38.000 -0.028 0.000 1.044 51 I HN 0.363 nan 8.210 nan 0.000 0.408 52 A N 0.241 123.057 122.820 -0.006 0.000 2.014 52 A HA -0.026 4.294 4.320 -0.000 0.000 0.218 52 A C 2.085 179.669 177.584 -0.000 0.000 1.163 52 A CA 1.142 53.169 52.037 -0.017 0.000 0.652 52 A CB -0.524 18.426 19.000 -0.084 0.000 0.808 52 A HN 0.440 nan 8.150 nan 0.000 0.449 53 L N -1.322 119.906 121.223 0.009 0.000 2.607 53 L HA 0.249 4.588 4.340 -0.000 0.000 0.228 53 L C 0.392 177.315 176.870 0.090 0.000 1.123 53 L CA -0.622 54.229 54.840 0.018 0.000 0.890 53 L CB -0.127 41.928 42.059 -0.005 0.000 1.103 53 L HN 0.370 nan 8.230 nan 0.000 0.468 54 F N 2.650 122.588 119.950 -0.021 0.000 2.590 54 F HA -0.034 4.493 4.527 -0.000 0.000 0.389 54 F C 1.250 177.047 175.800 -0.004 0.000 1.049 54 F CA -0.103 57.893 58.000 -0.007 0.000 1.199 54 F CB -0.191 38.806 39.000 -0.004 0.000 1.058 54 F HN 0.214 nan 8.300 nan 0.000 0.556 55 E N 2.046 121.927 120.200 -0.531 0.000 2.586 55 E HA -0.272 4.078 4.350 -0.000 0.000 0.259 55 E C -0.617 175.861 176.600 -0.203 0.000 1.107 55 E CA 0.359 56.472 56.400 -0.479 0.000 0.754 55 E CB -0.940 28.324 29.700 -0.727 0.000 1.335 55 E HN 0.582 nan 8.360 nan 0.000 0.411 56 Q N -0.289 119.445 119.800 -0.110 0.000 2.345 56 Q HA 0.411 4.751 4.340 -0.000 0.000 0.268 56 Q C -0.215 175.770 176.000 -0.026 0.000 1.054 56 Q CA -0.586 55.186 55.803 -0.052 0.000 0.835 56 Q CB 2.005 30.727 28.738 -0.027 0.000 1.339 56 Q HN -0.011 nan 8.270 nan 0.000 0.447 57 S N 1.611 117.303 115.700 -0.014 0.000 2.537 57 S HA 0.156 4.626 4.470 -0.000 0.000 0.286 57 S C 0.443 175.062 174.600 0.033 0.000 1.299 57 S CA -0.316 57.889 58.200 0.009 0.000 1.067 57 S CB 0.059 63.265 63.200 0.010 0.000 0.864 57 S HN 0.309 nan 8.310 nan 0.000 0.494 58 L N 5.920 127.180 121.223 0.062 0.000 2.418 58 L HA 0.249 4.589 4.340 -0.000 0.000 0.274 58 L C -1.655 175.306 176.870 0.152 0.000 1.135 58 L CA -1.633 53.283 54.840 0.126 0.000 0.870 58 L CB -0.140 42.013 42.059 0.156 0.000 1.154 58 L HN 0.388 nan 8.230 nan 0.000 0.462 59 P HA 0.217 nan 4.420 nan 0.000 0.274 59 P C -2.533 174.935 177.300 0.280 0.000 1.246 59 P CA -1.363 61.844 63.100 0.178 0.000 0.795 59 P CB -0.278 31.496 31.700 0.123 0.000 1.006 60 P HA 0.131 nan 4.420 nan 0.000 0.272 60 P C -0.632 176.853 177.300 0.308 0.000 1.223 60 P CA -0.134 63.084 63.100 0.198 0.000 0.784 60 P CB 0.372 32.155 31.700 0.138 0.000 0.923 61 A N 2.436 125.395 122.820 0.232 0.000 2.366 61 A HA 0.354 4.674 4.320 -0.000 0.000 0.272 61 A C 0.578 178.320 177.584 0.263 0.000 1.135 61 A CA -0.226 51.993 52.037 0.304 0.000 0.804 61 A CB -0.277 18.872 19.000 0.249 0.000 1.064 61 A HN 0.510 nan 8.150 nan 0.000 0.499 62 S N 1.143 117.001 115.700 0.264 0.000 2.576 62 S HA 0.126 4.596 4.470 -0.000 0.000 0.276 62 S C 0.084 174.680 174.600 -0.007 0.000 1.339 62 S CA -0.226 58.073 58.200 0.165 0.000 1.039 62 S CB 0.512 63.886 63.200 0.291 0.000 0.902 62 S HN 0.757 nan 8.310 nan 0.000 0.516 63 D N 2.573 122.969 120.400 -0.008 0.000 2.336 63 D HA 0.194 4.834 4.640 -0.000 0.000 0.249 63 D C -1.554 174.430 176.300 -0.527 0.000 1.213 63 D CA -2.056 51.880 54.000 -0.107 0.000 0.870 63 D CB 1.159 41.983 40.800 0.040 0.000 1.076 63 D HN 0.135 nan 8.370 nan 0.000 0.483 64 P HA -0.119 nan 4.420 nan 0.000 0.234 64 P C 1.133 178.072 177.300 -0.602 0.000 1.167 64 P CA 0.638 62.998 63.100 -1.233 0.000 0.763 64 P CB -0.032 31.090 31.700 -0.965 0.000 0.835 65 Q N -1.041 118.458 119.800 -0.501 0.000 2.291 65 Q HA -0.171 4.169 4.340 -0.000 0.000 0.206 65 Q C 0.858 176.615 176.000 -0.405 0.000 0.976 65 Q CA 1.312 56.850 55.803 -0.442 0.000 0.875 65 Q CB -0.862 27.565 28.738 -0.519 0.000 0.927 65 Q HN 0.225 nan 8.270 nan 0.000 0.450 66 Y N -1.090 119.160 120.300 -0.084 0.000 2.466 66 Y HA 0.143 4.693 4.550 -0.000 0.000 0.272 66 Y C 0.231 176.256 175.900 0.208 0.000 1.169 66 Y CA -0.889 57.236 58.100 0.042 0.000 1.285 66 Y CB 0.091 38.575 38.460 0.039 0.000 1.078 66 Y HN 0.136 nan 8.280 nan 0.000 0.523 67 W N 1.451 122.817 121.300 0.110 0.000 2.251 67 W HA 0.585 5.245 4.660 -0.000 0.000 0.329 67 W C 0.612 177.166 176.519 0.057 0.000 1.234 67 W CA -1.488 55.902 57.345 0.075 0.000 1.228 67 W CB 0.198 29.681 29.460 0.038 0.000 1.135 67 W HN -0.120 nan 8.180 nan 0.000 0.576 68 R N 3.569 124.225 120.500 0.260 0.000 2.229 68 R HA 0.702 5.042 4.340 -0.000 0.000 0.332 68 R C -0.955 175.409 176.300 0.107 0.000 0.989 68 R CA -0.588 55.602 56.100 0.150 0.000 0.842 68 R CB 0.109 30.468 30.300 0.098 0.000 1.119 68 R HN 0.637 nan 8.270 nan 0.000 0.456 69 L N 1.743 123.033 121.223 0.113 0.000 2.330 69 L HA 0.808 5.148 4.340 -0.000 0.000 0.271 69 L C 0.894 177.803 176.870 0.066 0.000 1.013 69 L CA -1.281 53.611 54.840 0.088 0.000 0.816 69 L CB 2.193 44.334 42.059 0.137 0.000 1.287 69 L HN 0.868 nan 8.230 nan 0.000 0.435 70 A N 0.655 123.503 122.820 0.047 0.000 2.346 70 A HA 0.272 4.592 4.320 -0.000 0.000 0.252 70 A C 1.183 178.806 177.584 0.064 0.000 1.089 70 A CA 0.275 52.336 52.037 0.040 0.000 0.797 70 A CB 0.499 19.509 19.000 0.017 0.000 1.047 70 A HN 0.898 nan 8.150 nan 0.000 0.494 71 S N -0.459 115.271 115.700 0.049 0.000 2.469 71 S HA -0.149 4.321 4.470 -0.000 0.000 0.238 71 S C 1.332 175.980 174.600 0.079 0.000 0.998 71 S CA 1.743 59.978 58.200 0.058 0.000 0.957 71 S CB -0.981 62.239 63.200 0.033 0.000 0.764 71 S HN 1.204 nan 8.310 nan 0.000 0.514 72 T N -1.222 113.373 114.554 0.068 0.000 3.148 72 T HA 0.271 4.621 4.350 -0.000 0.000 0.253 72 T C 0.239 175.062 174.700 0.205 0.000 1.134 72 T CA -0.157 61.991 62.100 0.080 0.000 1.051 72 T CB -0.265 68.598 68.868 -0.009 0.000 0.959 72 T HN 0.529 nan 8.240 nan 0.000 0.525 73 E N 0.863 121.197 120.200 0.222 0.000 2.212 73 E HA 0.612 4.962 4.350 -0.000 0.000 0.268 73 E C -1.198 175.629 176.600 0.378 0.000 0.902 73 E CA -1.189 55.374 56.400 0.271 0.000 0.779 73 E CB 1.773 31.553 29.700 0.134 0.000 1.172 73 E HN 0.470 nan 8.360 nan 0.000 0.409 74 F N -0.972 119.085 119.950 0.177 0.000 2.645 74 F HA 0.622 5.149 4.527 -0.000 0.000 0.310 74 F C -1.522 174.328 175.800 0.083 0.000 1.102 74 F CA -1.249 56.810 58.000 0.099 0.000 0.952 74 F CB 0.506 39.528 39.000 0.036 0.000 1.326 74 F HN 0.140 nan 8.300 nan 0.000 0.456 75 V N 2.782 122.724 119.914 0.046 0.000 2.481 75 V HA 0.655 4.775 4.120 -0.000 0.000 0.286 75 V C -0.480 175.488 176.094 -0.210 0.000 1.042 75 V CA -0.680 61.569 62.300 -0.085 0.000 0.928 75 V CB 1.322 33.141 31.823 -0.007 0.000 0.986 75 V HN 0.740 nan 8.190 nan 0.000 0.462 76 V N 3.421 123.137 119.914 -0.330 0.000 2.588 76 V HA 0.400 4.520 4.120 -0.000 0.000 0.304 76 V C -0.964 175.062 176.094 -0.113 0.000 1.042 76 V CA -0.966 61.171 62.300 -0.272 0.000 0.877 76 V CB 1.917 33.345 31.823 -0.659 0.000 0.996 76 V HN 0.906 nan 8.190 nan 0.000 0.425 77 W N 4.982 126.290 121.300 0.013 0.000 2.356 77 W HA 0.514 5.174 4.660 0.000 0.000 0.311 77 W C -0.193 176.400 176.519 0.125 0.000 1.328 77 W CA -0.236 57.161 57.345 0.086 0.000 1.251 77 W CB 0.585 30.066 29.460 0.035 0.000 1.280 77 W HN 0.250 nan 8.180 nan 0.000 0.524 78 I N 3.956 124.796 120.570 0.450 0.000 2.404 78 I HA 0.262 4.432 4.170 -0.000 0.000 0.293 78 I C 0.634 176.957 176.117 0.344 0.000 0.992 78 I CA -0.760 60.777 61.300 0.395 0.000 1.149 78 I CB 1.040 39.364 38.000 0.539 0.000 1.315 78 I HN 0.299 nan 8.210 nan 0.000 0.446 82 D N 1.516 121.915 120.400 -0.001 0.000 2.584 82 D HA 0.399 5.039 4.640 -0.000 0.000 0.238 82 D C -1.378 174.887 176.300 -0.058 0.000 1.302 82 D CA 0.091 54.086 54.000 -0.008 0.000 0.884 82 D CB 1.163 41.966 40.800 0.005 0.000 1.456 82 D HN 0.405 nan 8.370 nan 0.000 0.528 83 V N 2.884 122.743 119.914 -0.091 0.000 2.439 83 V HA 0.479 4.599 4.120 -0.000 0.000 0.282 83 V C 0.237 176.154 176.094 -0.296 0.000 1.039 83 V CA -0.329 61.829 62.300 -0.237 0.000 0.913 83 V CB 1.610 33.271 31.823 -0.270 0.000 0.983 83 V HN 0.333 nan 8.190 nan 0.000 0.460 84 Q N 2.722 122.284 119.800 -0.396 0.000 2.347 84 Q HA 0.524 4.864 4.340 -0.000 0.000 0.271 84 Q C -0.759 175.012 176.000 -0.382 0.000 1.064 84 Q CA -0.487 55.164 55.803 -0.253 0.000 0.800 84 Q CB 2.328 31.008 28.738 -0.097 0.000 1.304 84 Q HN 0.704 nan 8.270 nan 0.000 0.438 85 F N -0.492 119.464 119.950 0.011 0.000 2.727 85 F HA 0.298 4.825 4.527 -0.000 0.000 0.302 85 F C 1.188 176.993 175.800 0.009 0.000 1.107 85 F CA -0.230 57.775 58.000 0.008 0.000 1.277 85 F CB 0.974 39.977 39.000 0.005 0.000 1.079 85 F HN 0.594 nan 8.300 nan 0.000 0.594 86 G N 0.076 108.981 108.800 0.174 0.000 2.557 86 G HA2 0.501 4.461 3.960 -0.000 0.000 0.302 86 G HA3 0.501 4.461 3.960 -0.000 0.000 0.302 86 G C -2.439 172.500 174.900 0.066 0.000 1.311 86 G CA -1.367 43.800 45.100 0.113 0.000 1.030 86 G HN -0.202 nan 8.290 nan 0.000 0.509 87 P HA 0.266 nan 4.420 nan 0.000 0.265 87 P C 0.789 178.105 177.300 0.027 0.000 1.187 87 P CA 1.406 64.526 63.100 0.033 0.000 0.766 87 P CB 0.786 32.503 31.700 0.029 0.000 0.820 88 G N 0.755 109.565 108.800 0.018 0.000 2.136 88 G HA2 -0.102 3.857 3.960 -0.000 0.000 0.242 88 G HA3 -0.102 3.857 3.960 -0.000 0.000 0.242 88 G C 0.546 175.451 174.900 0.008 0.000 0.989 88 G CA 0.013 45.121 45.100 0.013 0.000 0.682 88 G HN 0.843 nan 8.290 nan 0.000 0.522 89 A N 0.000 122.823 122.820 0.005 0.000 2.254 89 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 89 A CA 0.000 52.031 52.037 -0.009 0.000 0.836 89 A CB 0.000 18.984 19.000 -0.026 0.000 0.831 89 A HN 0.000 nan 8.150 nan 0.000 0.486