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 1fj0_1_C DATA FIRST_RESID 2 DATA SEQUENCE DAKAGEAVFK QCMTCHRADK NMVGPALAGV VGRKAGTAAG FTYSPLNHNS DATA SEQUENCE GEAGLVWTAD NIVPYLADPN AFLKKFLTEK GKADQAVGVT KMTFKLANEQ DATA SEQUENCE QRKDVVAYLA TLK 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 2 D HA 0.000 nan 4.640 nan 0.000 0.175 2 D C 0.000 176.326 176.300 0.043 0.000 2.045 2 D CA 0.000 54.016 54.000 0.026 0.000 0.868 2 D CB 0.000 40.813 40.800 0.022 0.000 0.688 3 A N 3.777 126.624 122.820 0.045 0.000 1.972 3 A HA -0.138 4.182 4.320 0.000 0.000 0.219 3 A C 1.919 179.582 177.584 0.132 0.000 1.169 3 A CA 1.917 54.008 52.037 0.090 0.000 0.635 3 A CB -0.162 18.856 19.000 0.031 0.000 0.810 3 A HN 0.447 nan 8.150 nan 0.000 0.446 4 K N 0.295 120.741 120.400 0.077 0.000 2.026 4 K HA -0.008 4.312 4.320 0.000 0.000 0.208 4 K C 1.977 178.606 176.600 0.048 0.000 1.048 4 K CA 1.682 58.010 56.287 0.068 0.000 0.929 4 K CB -0.540 31.983 32.500 0.039 0.000 0.713 4 K HN 0.301 nan 8.250 nan 0.000 0.439 5 A N 0.128 122.970 122.820 0.037 0.000 1.972 5 A HA -0.012 4.308 4.320 0.000 0.000 0.219 5 A C 2.365 179.960 177.584 0.018 0.000 1.169 5 A CA 1.699 53.749 52.037 0.023 0.000 0.635 5 A CB -1.290 17.724 19.000 0.022 0.000 0.810 5 A HN 0.509 nan 8.150 nan 0.000 0.446 6 G N -0.384 108.440 108.800 0.040 0.000 2.479 6 G HA2 -0.208 3.752 3.960 0.000 0.000 0.220 6 G HA3 -0.208 3.752 3.960 0.000 0.000 0.220 6 G C 1.311 176.148 174.900 -0.105 0.000 1.115 6 G CA 0.941 46.059 45.100 0.029 0.000 0.757 6 G HN 0.693 nan 8.290 nan 0.000 0.560 7 E N 0.437 120.554 120.200 -0.138 0.000 2.118 7 E HA -0.092 4.258 4.350 0.000 0.000 0.195 7 E C 2.889 179.405 176.600 -0.139 0.000 0.992 7 E CA 0.839 57.069 56.400 -0.283 0.000 0.804 7 E CB -0.151 29.489 29.700 -0.099 0.000 0.741 7 E HN 0.450 nan 8.360 nan 0.000 0.458 8 A N 0.816 123.598 122.820 -0.064 0.000 1.929 8 A HA -0.105 4.215 4.320 0.000 0.000 0.216 8 A C 2.471 180.036 177.584 -0.032 0.000 1.176 8 A CA 0.918 52.933 52.037 -0.037 0.000 0.628 8 A CB -0.431 18.559 19.000 -0.017 0.000 0.816 8 A HN 0.106 nan 8.150 nan 0.000 0.444 9 V N -1.332 118.571 119.914 -0.018 0.000 2.427 9 V HA -0.214 3.906 4.120 0.000 0.000 0.248 9 V C 2.249 178.335 176.094 -0.015 0.000 1.051 9 V CA 1.907 64.210 62.300 0.006 0.000 1.048 9 V CB -0.991 30.855 31.823 0.038 0.000 0.666 9 V HN 0.598 nan 8.190 nan 0.000 0.456 10 F N 1.407 121.222 119.950 -0.226 0.000 2.269 10 F HA -0.131 4.396 4.527 0.000 0.000 0.301 10 F C 2.301 177.969 175.800 -0.219 0.000 1.082 10 F CA 1.267 59.098 58.000 -0.281 0.000 1.360 10 F CB -0.191 38.446 39.000 -0.605 0.000 1.041 10 F HN 0.024 nan 8.300 nan 0.000 0.512 11 K N 0.213 120.503 120.400 -0.183 0.000 2.152 11 K HA -0.214 4.106 4.320 0.000 0.000 0.206 11 K C 1.961 178.391 176.600 -0.283 0.000 1.048 11 K CA 1.450 57.608 56.287 -0.215 0.000 0.933 11 K CB -0.645 31.789 32.500 -0.110 0.000 0.721 11 K HN 0.488 nan 8.250 nan 0.000 0.447 12 Q N 0.011 119.652 119.800 -0.266 0.000 2.079 12 Q HA -0.122 4.218 4.340 0.000 0.000 0.200 12 Q C 2.403 178.089 176.000 -0.523 0.000 0.974 12 Q CA 1.557 57.163 55.803 -0.329 0.000 0.840 12 Q CB -0.244 28.346 28.738 -0.246 0.000 0.898 12 Q HN 0.350 nan 8.270 nan 0.000 0.430 13 C N 0.375 119.330 119.300 -0.574 0.000 2.419 13 C HA -0.072 4.388 4.460 0.000 0.000 0.281 13 C C 2.428 177.096 174.990 -0.536 0.000 1.336 13 C CA 0.408 59.080 59.018 -0.577 0.000 1.770 13 C CB -0.835 26.503 27.740 -0.671 0.000 1.929 13 C HN 0.523 nan 8.230 nan 0.000 0.509 14 M N 1.028 120.241 119.600 -0.645 0.000 2.446 14 M HA -0.122 4.358 4.480 0.000 0.000 0.263 14 M C 2.033 178.175 176.300 -0.265 0.000 1.066 14 M CA 1.217 56.260 55.300 -0.428 0.000 1.087 14 M CB -0.751 31.629 32.600 -0.366 0.000 1.406 14 M HN 0.464 nan 8.290 nan 0.000 0.459 15 T N -0.445 113.941 114.554 -0.281 0.000 2.720 15 T HA -0.167 4.183 4.350 0.000 0.000 0.268 15 T C 1.615 176.194 174.700 -0.202 0.000 1.037 15 T CA 1.343 63.313 62.100 -0.216 0.000 1.144 15 T CB -0.197 68.532 68.868 -0.231 0.000 0.864 15 T HN 0.524 nan 8.240 nan 0.000 0.444 16 C N -0.519 118.626 119.300 -0.258 0.000 3.580 16 C HA 0.315 4.775 4.460 0.000 0.000 0.337 16 C C 0.528 175.294 174.990 -0.374 0.000 1.412 16 C CA -0.711 58.124 59.018 -0.305 0.000 1.797 16 C CB -0.195 27.307 27.740 -0.397 0.000 2.470 16 C HN 0.517 nan 8.230 nan 0.000 0.691 17 H N 0.825 119.775 119.070 -0.201 0.000 2.572 17 H HA 0.561 5.117 4.556 0.000 0.000 0.359 17 H C -0.491 174.771 175.328 -0.111 0.000 1.134 17 H CA -0.102 55.851 56.048 -0.158 0.000 1.187 17 H CB 1.422 31.083 29.762 -0.169 0.000 1.597 17 H HN 0.252 nan 8.280 nan 0.000 0.524 18 R N 0.111 120.674 120.500 0.105 0.000 2.873 18 R HA 0.528 4.868 4.340 0.000 0.000 0.264 18 R C 0.694 177.083 176.300 0.149 0.000 1.026 18 R CA -0.513 55.651 56.100 0.106 0.000 1.002 18 R CB 1.761 32.097 30.300 0.060 0.000 1.174 18 R HN 0.662 nan 8.270 nan 0.000 0.488 19 A N 0.567 123.480 122.820 0.155 0.000 1.872 19 A HA -0.117 4.203 4.320 0.000 0.000 0.214 19 A C 0.948 178.573 177.584 0.069 0.000 1.187 19 A CA 1.541 53.649 52.037 0.118 0.000 0.614 19 A CB -0.139 18.915 19.000 0.090 0.000 0.826 19 A HN 0.659 nan 8.150 nan 0.000 0.442 20 D N -1.104 119.332 120.400 0.060 0.000 2.388 20 D HA 0.149 4.789 4.640 0.000 0.000 0.208 20 D C 0.328 176.656 176.300 0.047 0.000 1.035 20 D CA 0.594 54.621 54.000 0.045 0.000 0.875 20 D CB 0.348 41.170 40.800 0.036 0.000 0.984 20 D HN 0.170 nan 8.370 nan 0.000 0.508 21 K N 1.002 121.432 120.400 0.050 0.000 2.340 21 K HA 0.341 4.661 4.320 0.000 0.000 0.244 21 K C -0.265 176.366 176.600 0.052 0.000 0.973 21 K CA -0.747 55.569 56.287 0.049 0.000 0.828 21 K CB 1.756 34.280 32.500 0.040 0.000 1.226 21 K HN -0.144 nan 8.250 nan 0.000 0.437 22 N N 1.395 120.136 118.700 0.068 0.000 2.503 22 N HA 0.211 4.951 4.740 0.000 0.000 0.267 22 N C 0.355 175.906 175.510 0.069 0.000 1.214 22 N CA 0.136 53.239 53.050 0.088 0.000 0.959 22 N CB 1.030 39.639 38.487 0.202 0.000 1.142 22 N HN 0.508 nan 8.380 nan 0.000 0.455 23 M N 0.274 119.904 119.600 0.051 0.000 2.017 23 M HA 0.147 4.627 4.480 0.000 0.000 0.509 23 M C 0.660 176.983 176.300 0.039 0.000 2.169 23 M CA -0.131 55.179 55.300 0.017 0.000 0.912 23 M CB -0.113 32.468 32.600 -0.032 0.000 3.834 23 M HN 0.133 nan 8.290 nan 0.000 0.818 24 V N 1.090 120.977 119.914 -0.045 0.000 2.358 24 V HA 0.016 4.136 4.120 0.000 0.000 0.246 24 V C 1.327 177.427 176.094 0.009 0.000 1.047 24 V CA 1.790 64.074 62.300 -0.027 0.000 1.035 24 V CB -0.849 30.914 31.823 -0.099 0.000 0.658 24 V HN 0.743 nan 8.190 nan 0.000 0.452 25 G N -0.205 108.413 108.800 -0.304 0.000 2.509 25 G HA2 0.576 4.536 3.960 0.000 0.000 0.328 25 G HA3 0.576 4.536 3.960 0.000 0.000 0.328 25 G C -2.903 171.574 174.900 -0.706 0.000 1.194 25 G CA -1.322 43.397 45.100 -0.635 0.000 0.967 25 G HN 0.149 nan 8.290 nan 0.000 0.488 26 P HA 0.301 nan 4.420 nan 0.000 0.274 26 P C 0.086 177.318 177.300 -0.113 0.000 1.231 26 P CA -0.053 62.582 63.100 -0.775 0.000 0.790 26 P CB 0.933 32.166 31.700 -0.778 0.000 0.951 27 A N 2.821 125.617 122.820 -0.041 0.000 2.565 27 A HA 0.037 4.357 4.320 0.000 0.000 0.237 27 A C 1.298 178.899 177.584 0.029 0.000 1.053 27 A CA 0.224 52.284 52.037 0.039 0.000 0.755 27 A CB -0.782 18.247 19.000 0.048 0.000 0.980 27 A HN 0.625 nan 8.150 nan 0.000 0.506 28 L N 1.687 122.930 121.223 0.033 0.000 2.590 28 L HA 0.159 4.499 4.340 0.000 0.000 0.227 28 L C 1.596 178.456 176.870 -0.016 0.000 1.099 28 L CA 0.300 55.124 54.840 -0.026 0.000 0.872 28 L CB -0.316 41.711 42.059 -0.054 0.000 1.088 28 L HN 0.813 nan 8.230 nan 0.000 0.479 29 A N 0.443 123.268 122.820 0.007 0.000 2.546 29 A HA 0.361 4.681 4.320 0.000 0.000 0.243 29 A C 1.434 179.008 177.584 -0.017 0.000 1.063 29 A CA 0.780 52.806 52.037 -0.019 0.000 0.757 29 A CB -0.336 18.659 19.000 -0.008 0.000 0.991 29 A HN 0.585 nan 8.150 nan 0.000 0.503 30 G N 1.209 109.987 108.800 -0.036 0.000 2.153 30 G HA2 -0.224 3.736 3.960 0.000 0.000 0.252 30 G HA3 -0.224 3.736 3.960 0.000 0.000 0.252 30 G C 0.948 175.846 174.900 -0.003 0.000 0.994 30 G CA 0.776 45.864 45.100 -0.019 0.000 0.698 30 G HN 1.737 nan 8.290 nan 0.000 0.521 31 V N -0.135 119.767 119.914 -0.021 0.000 2.490 31 V HA 0.019 4.139 4.120 0.000 0.000 0.250 31 V C 1.814 177.929 176.094 0.035 0.000 1.061 31 V CA 1.872 64.168 62.300 -0.006 0.000 1.064 31 V CB -0.002 31.754 31.823 -0.111 0.000 0.670 31 V HN 0.446 nan 8.190 nan 0.000 0.461 32 V N 1.989 121.903 119.914 -0.002 0.000 2.421 32 V HA 0.525 4.645 4.120 0.000 0.000 0.271 32 V C 1.337 177.451 176.094 0.033 0.000 1.031 32 V CA 1.009 63.323 62.300 0.025 0.000 1.032 32 V CB -0.309 31.505 31.823 -0.014 0.000 1.009 32 V HN 0.737 nan 8.190 nan 0.000 0.477 33 G N 4.500 113.336 108.800 0.060 0.000 2.179 33 G HA2 -0.215 3.745 3.960 0.000 0.000 0.220 33 G HA3 -0.215 3.745 3.960 0.000 0.000 0.220 33 G C 0.264 175.183 174.900 0.031 0.000 0.990 33 G CA 0.074 45.193 45.100 0.031 0.000 0.646 33 G HN 0.665 nan 8.290 nan 0.000 0.517 34 R N 0.926 121.470 120.500 0.072 0.000 2.312 34 R HA 0.536 4.876 4.340 0.000 0.000 0.311 34 R C 0.649 176.954 176.300 0.009 0.000 1.004 34 R CA -0.675 55.463 56.100 0.064 0.000 0.902 34 R CB 0.558 30.927 30.300 0.114 0.000 1.073 34 R HN 0.182 nan 8.270 nan 0.000 0.457 35 K N 2.999 123.366 120.400 -0.056 0.000 2.484 35 K HA 0.053 4.373 4.320 0.000 0.000 0.280 35 K C -0.555 175.929 176.600 -0.193 0.000 1.013 35 K CA 0.033 56.224 56.287 -0.160 0.000 1.029 35 K CB 0.615 33.043 32.500 -0.120 0.000 0.902 35 K HN 0.691 nan 8.250 nan 0.000 0.481 36 A N 3.229 125.799 122.820 -0.415 0.000 2.520 36 A HA 0.346 4.666 4.320 0.000 0.000 0.235 36 A C 1.030 178.414 177.584 -0.333 0.000 1.065 36 A CA 0.553 52.385 52.037 -0.342 0.000 0.764 36 A CB -0.331 18.293 19.000 -0.626 0.000 1.002 36 A HN 1.197 nan 8.150 nan 0.000 0.502 37 G N 1.070 109.543 108.800 -0.545 0.000 2.198 37 G HA2 -0.119 3.841 3.960 0.000 0.000 0.257 37 G HA3 -0.119 3.841 3.960 0.000 0.000 0.257 37 G C 0.471 174.967 174.900 -0.673 0.000 1.042 37 G CA 1.228 45.529 45.100 -1.331 0.000 0.791 37 G HN 2.248 nan 8.290 nan 0.000 0.502 38 T N -3.925 110.502 114.554 -0.212 0.000 3.144 38 T HA 0.673 5.023 4.350 0.000 0.000 0.290 38 T C 1.031 175.876 174.700 0.240 0.000 0.966 38 T CA 1.126 63.274 62.100 0.080 0.000 0.907 38 T CB 0.667 69.547 68.868 0.021 0.000 1.152 38 T HN 1.747 nan 8.240 nan 0.000 0.532 39 A N 1.718 124.778 122.820 0.401 0.000 2.548 39 A HA 0.665 4.985 4.320 0.000 0.000 0.247 39 A C 1.006 178.772 177.584 0.304 0.000 1.067 39 A CA -0.036 52.183 52.037 0.304 0.000 0.757 39 A CB -0.620 18.536 19.000 0.261 0.000 0.996 39 A HN 1.027 nan 8.150 nan 0.000 0.504 40 A N 2.418 125.354 122.820 0.195 0.000 2.548 40 A HA 0.468 4.788 4.320 0.000 0.000 0.247 40 A C 1.711 179.397 177.584 0.170 0.000 1.067 40 A CA 0.829 52.964 52.037 0.164 0.000 0.757 40 A CB -0.714 18.351 19.000 0.109 0.000 0.996 40 A HN 2.760 nan 8.150 nan 0.000 0.504 41 G N 1.048 109.943 108.800 0.158 0.000 2.199 41 G HA2 -0.251 3.709 3.960 0.000 0.000 0.254 41 G HA3 -0.251 3.709 3.960 0.000 0.000 0.254 41 G C 0.073 175.046 174.900 0.122 0.000 0.982 41 G CA 0.465 45.636 45.100 0.117 0.000 0.632 41 G HN 1.315 nan 8.290 nan 0.000 0.529 42 F N 2.597 122.566 119.950 0.032 0.000 2.394 42 F HA 0.635 5.162 4.527 0.000 0.000 0.340 42 F C 0.527 176.274 175.800 -0.089 0.000 1.105 42 F CA -0.146 57.794 58.000 -0.102 0.000 1.124 42 F CB 1.594 40.429 39.000 -0.275 0.000 1.145 42 F HN -0.050 nan 8.300 nan 0.000 0.505 43 T N 6.504 120.518 114.554 -0.901 0.000 2.762 43 T HA 0.266 4.616 4.350 0.000 0.000 0.303 43 T C -0.674 173.723 174.700 -0.504 0.000 0.977 43 T CA 0.045 61.855 62.100 -0.483 0.000 0.961 43 T CB -0.324 68.315 68.868 -0.382 0.000 0.944 43 T HN 0.367 nan 8.240 nan 0.000 0.481 44 Y N 1.515 121.847 120.300 0.052 0.000 2.334 44 Y HA 0.401 4.951 4.550 0.000 0.000 0.325 44 Y C 1.487 177.472 175.900 0.142 0.000 1.308 44 Y CA -0.888 57.364 58.100 0.253 0.000 1.389 44 Y CB 0.696 39.373 38.460 0.362 0.000 1.328 44 Y HN 0.608 nan 8.280 nan 0.000 0.532 45 S N 0.512 116.437 115.700 0.374 0.000 2.584 45 S HA 0.116 4.586 4.470 0.000 0.000 0.270 45 S C -2.096 172.660 174.600 0.259 0.000 1.346 45 S CA -1.000 57.348 58.200 0.246 0.000 1.018 45 S CB 1.044 64.390 63.200 0.244 0.000 0.899 45 S HN 0.429 nan 8.310 nan 0.000 0.542 46 P HA -0.117 nan 4.420 nan 0.000 0.216 46 P C 1.681 179.109 177.300 0.214 0.000 1.153 46 P CA 0.540 63.750 63.100 0.184 0.000 0.858 46 P CB -0.048 31.724 31.700 0.121 0.000 0.789 47 L N 0.014 121.355 121.223 0.197 0.000 2.012 47 L HA -0.185 4.155 4.340 0.000 0.000 0.210 47 L C 2.069 179.067 176.870 0.213 0.000 1.073 47 L CA 2.001 56.958 54.840 0.195 0.000 0.748 47 L CB -1.534 40.644 42.059 0.199 0.000 0.891 47 L HN -0.038 nan 8.230 nan 0.000 0.431 48 N N -1.101 117.758 118.700 0.264 0.000 2.106 48 N HA -0.291 4.449 4.740 0.000 0.000 0.188 48 N C 2.104 177.677 175.510 0.106 0.000 1.029 48 N CA 1.809 55.004 53.050 0.242 0.000 0.848 48 N CB -0.240 38.483 38.487 0.393 0.000 1.007 48 N HN 0.670 nan 8.380 nan 0.000 0.423 49 H N 0.895 120.010 119.070 0.074 0.000 2.319 49 H HA -0.028 4.528 4.556 0.000 0.000 0.297 49 H C 1.603 176.933 175.328 0.003 0.000 1.097 49 H CA 2.388 58.437 56.048 0.002 0.000 1.285 49 H CB -0.209 29.598 29.762 0.075 0.000 1.368 49 H HN 0.267 nan 8.280 nan 0.000 0.495 50 N N -0.163 118.571 118.700 0.058 0.000 2.188 50 N HA -0.111 4.629 4.740 0.000 0.000 0.184 50 N C 2.052 177.553 175.510 -0.015 0.000 1.018 50 N CA 1.268 54.323 53.050 0.009 0.000 0.858 50 N CB -0.353 38.199 38.487 0.108 0.000 0.989 50 N HN 0.321 nan 8.380 nan 0.000 0.426 51 S N 0.143 115.857 115.700 0.023 0.000 2.356 51 S HA -0.068 4.402 4.470 0.000 0.000 0.223 51 S C 2.082 176.617 174.600 -0.108 0.000 1.032 51 S CA 1.303 59.533 58.200 0.050 0.000 1.005 51 S CB -0.740 62.436 63.200 -0.040 0.000 0.867 51 S HN 0.545 nan 8.310 nan 0.000 0.449 52 G N 1.791 110.444 108.800 -0.245 0.000 2.418 52 G HA2 -0.185 3.775 3.960 0.000 0.000 0.217 52 G HA3 -0.185 3.775 3.960 0.000 0.000 0.217 52 G C 1.281 176.050 174.900 -0.218 0.000 1.158 52 G CA 0.596 45.517 45.100 -0.299 0.000 0.771 52 G HN 0.366 nan 8.290 nan 0.000 0.545 53 E N 0.851 120.897 120.200 -0.255 0.000 2.204 53 E HA -0.035 4.315 4.350 0.000 0.000 0.195 53 E C 2.657 179.210 176.600 -0.079 0.000 0.990 53 E CA 0.902 57.186 56.400 -0.194 0.000 0.821 53 E CB -0.311 29.235 29.700 -0.256 0.000 0.750 53 E HN 0.411 nan 8.360 nan 0.000 0.477 54 A N -0.242 122.572 122.820 -0.011 0.000 2.238 54 A HA 0.301 4.621 4.320 0.000 0.000 0.208 54 A C 1.607 179.252 177.584 0.101 0.000 1.177 54 A CA 1.087 53.151 52.037 0.045 0.000 0.804 54 A CB 0.040 19.090 19.000 0.084 0.000 0.823 54 A HN 0.279 nan 8.150 nan 0.000 0.482 55 G N -1.774 107.062 108.800 0.062 0.000 2.205 55 G HA2 -0.096 3.864 3.960 0.000 0.000 0.180 55 G HA3 -0.096 3.864 3.960 0.000 0.000 0.180 55 G C -0.012 174.863 174.900 -0.042 0.000 1.004 55 G CA -0.065 45.051 45.100 0.028 0.000 0.670 55 G HN 0.811 nan 8.290 nan 0.000 0.496 56 L N 2.059 123.158 121.223 -0.207 0.000 2.477 56 L HA 0.618 4.958 4.340 0.000 0.000 0.272 56 L C 0.207 176.721 176.870 -0.593 0.000 1.157 56 L CA -0.149 54.292 54.840 -0.665 0.000 0.889 56 L CB 1.172 42.460 42.059 -1.285 0.000 1.158 56 L HN 0.075 nan 8.230 nan 0.000 0.473 57 V N 5.859 125.491 119.914 -0.471 0.000 2.495 57 V HA 0.302 4.422 4.120 0.000 0.000 0.298 57 V C -0.508 175.379 176.094 -0.344 0.000 1.031 57 V CA -0.648 61.441 62.300 -0.350 0.000 0.871 57 V CB 1.353 33.084 31.823 -0.153 0.000 0.988 57 V HN 0.774 nan 8.190 nan 0.000 0.432 58 W N 3.434 124.651 121.300 -0.138 0.000 2.266 58 W HA 0.496 5.156 4.660 -0.000 0.000 0.317 58 W C 0.839 177.300 176.519 -0.097 0.000 1.310 58 W CA -0.118 57.138 57.345 -0.149 0.000 1.207 58 W CB 1.159 30.511 29.460 -0.180 0.000 1.199 58 W HN 0.688 nan 8.180 nan 0.000 0.544 59 T N -0.793 113.889 114.554 0.214 0.000 2.888 59 T HA 0.597 4.947 4.350 0.000 0.000 0.288 59 T C 0.769 175.521 174.700 0.086 0.000 1.063 59 T CA -0.364 61.801 62.100 0.108 0.000 1.010 59 T CB 1.543 70.456 68.868 0.074 0.000 1.214 59 T HN 0.445 nan 8.240 nan 0.000 0.533 60 A N 0.200 123.049 122.820 0.048 0.000 2.070 60 A HA -0.009 4.311 4.320 0.000 0.000 0.220 60 A C 1.755 179.365 177.584 0.043 0.000 1.159 60 A CA 1.551 53.606 52.037 0.030 0.000 0.656 60 A CB -0.875 18.134 19.000 0.015 0.000 0.800 60 A HN 0.858 nan 8.150 nan 0.000 0.453 61 D N 0.020 120.457 120.400 0.062 0.000 2.197 61 D HA -0.103 4.537 4.640 0.000 0.000 0.212 61 D C 1.547 177.908 176.300 0.102 0.000 0.963 61 D CA 1.455 55.499 54.000 0.074 0.000 0.864 61 D CB -0.461 40.385 40.800 0.077 0.000 1.009 61 D HN 0.670 nan 8.370 nan 0.000 0.479 62 N N 0.964 119.747 118.700 0.138 0.000 2.446 62 N HA -0.032 4.708 4.740 0.000 0.000 0.179 62 N C 1.716 177.265 175.510 0.066 0.000 1.054 62 N CA 0.306 53.469 53.050 0.188 0.000 0.905 62 N CB -0.687 37.989 38.487 0.314 0.000 0.973 62 N HN 0.198 nan 8.380 nan 0.000 0.448 63 I N 0.049 120.656 120.570 0.060 0.000 2.493 63 I HA -0.152 4.018 4.170 0.000 0.000 0.254 63 I C 1.763 177.858 176.117 -0.037 0.000 1.160 63 I CA 0.382 61.637 61.300 -0.075 0.000 1.445 63 I CB -0.067 37.844 38.000 -0.149 0.000 1.086 63 I HN -0.031 nan 8.210 nan 0.000 0.433 64 V N 2.140 122.055 119.914 0.002 0.000 2.233 64 V HA -0.177 3.943 4.120 0.000 0.000 0.247 64 V C -0.130 175.971 176.094 0.011 0.000 1.050 64 V CA 2.255 64.563 62.300 0.014 0.000 1.010 64 V CB -2.091 29.753 31.823 0.035 0.000 0.637 64 V HN 0.358 nan 8.190 nan 0.000 0.444 65 P HA -0.197 nan 4.420 nan 0.000 0.219 65 P C 1.608 178.921 177.300 0.022 0.000 1.150 65 P CA 1.573 64.732 63.100 0.098 0.000 0.814 65 P CB -0.179 31.678 31.700 0.262 0.000 0.787 66 Y N 1.615 121.659 120.300 -0.427 0.000 2.128 66 Y HA -0.196 4.354 4.550 -0.000 0.000 0.284 66 Y C 2.255 178.044 175.900 -0.186 0.000 1.154 66 Y CA 1.584 59.349 58.100 -0.558 0.000 1.149 66 Y CB -1.305 36.664 38.460 -0.818 0.000 0.976 66 Y HN -0.251 nan 8.280 nan 0.000 0.505 67 L N -0.046 121.022 121.223 -0.260 0.000 2.265 67 L HA -0.172 4.168 4.340 0.000 0.000 0.215 67 L C 2.691 179.417 176.870 -0.240 0.000 1.117 67 L CA 0.854 55.522 54.840 -0.286 0.000 0.782 67 L CB -0.862 41.151 42.059 -0.077 0.000 0.914 67 L HN 0.395 nan 8.230 nan 0.000 0.441 68 A N -1.133 121.595 122.820 -0.153 0.000 1.969 68 A HA -0.152 4.168 4.320 0.000 0.000 0.218 68 A C 0.774 178.280 177.584 -0.129 0.000 1.169 68 A CA 1.396 53.365 52.037 -0.114 0.000 0.635 68 A CB -0.003 18.975 19.000 -0.037 0.000 0.810 68 A HN 0.392 nan 8.150 nan 0.000 0.445 69 D N -3.054 117.265 120.400 -0.135 0.000 2.491 69 D HA 0.207 4.847 4.640 0.000 0.000 0.232 69 D C -2.568 173.684 176.300 -0.080 0.000 1.334 69 D CA -0.996 52.948 54.000 -0.093 0.000 0.909 69 D CB 0.762 41.557 40.800 -0.007 0.000 1.513 69 D HN -0.128 nan 8.370 nan 0.000 0.514 70 P HA -0.127 nan 4.420 nan 0.000 0.215 70 P C 1.341 178.749 177.300 0.180 0.000 1.157 70 P CA 0.983 63.931 63.100 -0.254 0.000 0.874 70 P CB 0.400 31.888 31.700 -0.352 0.000 0.790 71 N N -0.693 118.082 118.700 0.125 0.000 2.084 71 N HA -0.140 4.600 4.740 0.000 0.000 0.190 71 N C 1.741 177.359 175.510 0.180 0.000 1.030 71 N CA 1.731 54.880 53.050 0.166 0.000 0.849 71 N CB -0.973 37.578 38.487 0.106 0.000 1.012 71 N HN 0.044 nan 8.380 nan 0.000 0.423 72 A N 0.467 123.376 122.820 0.149 0.000 1.933 72 A HA -0.132 4.188 4.320 0.000 0.000 0.218 72 A C 2.131 179.831 177.584 0.193 0.000 1.175 72 A CA 0.941 53.061 52.037 0.139 0.000 0.628 72 A CB -0.894 18.169 19.000 0.106 0.000 0.814 72 A HN 0.325 nan 8.150 nan 0.000 0.444 73 F N 0.546 120.585 119.950 0.147 0.000 2.075 73 F HA -0.116 4.411 4.527 -0.000 0.000 0.297 73 F C 1.904 177.858 175.800 0.258 0.000 1.113 73 F CA 1.829 59.961 58.000 0.220 0.000 1.218 73 F CB -0.227 38.965 39.000 0.320 0.000 0.984 73 F HN 0.132 nan 8.300 nan 0.000 0.472 74 L N 0.079 121.563 121.223 0.436 0.000 2.093 74 L HA -0.194 4.146 4.340 0.000 0.000 0.208 74 L C 2.372 179.347 176.870 0.175 0.000 1.085 74 L CA 1.390 56.413 54.840 0.305 0.000 0.755 74 L CB -0.674 41.623 42.059 0.397 0.000 0.904 74 L HN 0.092 nan 8.230 nan 0.000 0.435 75 K N 0.188 120.675 120.400 0.145 0.000 2.097 75 K HA -0.205 4.115 4.320 0.000 0.000 0.205 75 K C 2.180 178.798 176.600 0.031 0.000 1.050 75 K CA 1.192 57.532 56.287 0.087 0.000 0.938 75 K CB -0.064 32.484 32.500 0.080 0.000 0.718 75 K HN 0.157 nan 8.250 nan 0.000 0.442 76 K N 0.539 120.940 120.400 0.002 0.000 2.057 76 K HA -0.164 4.156 4.320 0.000 0.000 0.206 76 K C 2.031 178.575 176.600 -0.093 0.000 1.050 76 K CA 1.160 57.417 56.287 -0.050 0.000 0.935 76 K CB -0.160 32.304 32.500 -0.060 0.000 0.715 76 K HN 0.028 nan 8.250 nan 0.000 0.439 77 F N 1.774 121.554 119.950 -0.283 0.000 2.069 77 F HA -0.200 4.327 4.527 -0.000 0.000 0.298 77 F C 1.749 177.453 175.800 -0.159 0.000 1.113 77 F CA 1.557 59.385 58.000 -0.286 0.000 1.214 77 F CB -0.296 38.466 39.000 -0.397 0.000 0.978 77 F HN -0.034 nan 8.300 nan 0.000 0.474 78 L N -0.546 120.618 121.223 -0.098 0.000 2.141 78 L HA -0.200 4.140 4.340 0.000 0.000 0.209 78 L C 2.322 179.078 176.870 -0.190 0.000 1.094 78 L CA 1.618 56.353 54.840 -0.175 0.000 0.763 78 L CB -0.970 41.097 42.059 0.012 0.000 0.908 78 L HN 0.180 nan 8.230 nan 0.000 0.437 79 T N -0.779 113.698 114.554 -0.128 0.000 2.788 79 T HA -0.185 4.165 4.350 0.000 0.000 0.268 79 T C 1.673 176.286 174.700 -0.146 0.000 1.044 79 T CA 1.252 63.289 62.100 -0.104 0.000 1.139 79 T CB -0.131 68.700 68.868 -0.063 0.000 0.867 79 T HN 0.397 nan 8.240 nan 0.000 0.454 80 E N 0.514 120.592 120.200 -0.204 0.000 2.268 80 E HA -0.059 4.291 4.350 0.000 0.000 0.195 80 E C 1.882 178.332 176.600 -0.250 0.000 0.995 80 E CA 0.576 56.851 56.400 -0.209 0.000 0.836 80 E CB 0.100 29.663 29.700 -0.228 0.000 0.763 80 E HN 0.173 nan 8.360 nan 0.000 0.491 81 K N -0.324 119.870 120.400 -0.343 0.000 2.487 81 K HA 0.044 4.364 4.320 0.000 0.000 0.192 81 K C 0.942 177.433 176.600 -0.182 0.000 1.027 81 K CA 0.667 56.770 56.287 -0.306 0.000 1.054 81 K CB 0.523 32.772 32.500 -0.418 0.000 0.824 81 K HN 0.251 nan 8.250 nan 0.000 0.510 82 G N 2.038 110.752 108.800 -0.144 0.000 2.182 82 G HA2 -0.287 3.673 3.960 0.000 0.000 0.248 82 G HA3 -0.287 3.673 3.960 0.000 0.000 0.248 82 G C 0.134 174.986 174.900 -0.079 0.000 1.042 82 G CA 0.297 45.341 45.100 -0.094 0.000 0.775 82 G HN 0.361 nan 8.290 nan 0.000 0.501 83 K N -0.533 119.812 120.400 -0.091 0.000 2.972 83 K HA 0.576 4.896 4.320 0.000 0.000 0.209 83 K C 1.913 178.489 176.600 -0.039 0.000 1.128 83 K CA 0.220 56.471 56.287 -0.061 0.000 1.024 83 K CB 0.546 33.004 32.500 -0.069 0.000 0.754 83 K HN 0.362 nan 8.250 nan 0.000 0.454 84 A N 1.944 124.741 122.820 -0.037 0.000 1.978 84 A HA -0.236 4.084 4.320 0.000 0.000 0.220 84 A C 1.855 179.440 177.584 0.002 0.000 1.170 84 A CA 2.113 54.139 52.037 -0.018 0.000 0.636 84 A CB -0.293 18.696 19.000 -0.019 0.000 0.810 84 A HN 0.585 nan 8.150 nan 0.000 0.448 85 D N -0.449 119.952 120.400 0.002 0.000 2.263 85 D HA -0.211 4.429 4.640 0.000 0.000 0.208 85 D C 1.480 177.795 176.300 0.025 0.000 0.971 85 D CA 1.289 55.297 54.000 0.013 0.000 0.867 85 D CB -0.563 40.242 40.800 0.008 0.000 0.929 85 D HN 0.652 nan 8.370 nan 0.000 0.492 86 Q N -0.211 119.605 119.800 0.027 0.000 2.444 86 Q HA 0.224 4.564 4.340 0.000 0.000 0.206 86 Q C 1.222 177.260 176.000 0.065 0.000 0.948 86 Q CA 0.523 56.355 55.803 0.048 0.000 0.946 86 Q CB 0.432 29.197 28.738 0.046 0.000 1.027 86 Q HN 0.380 nan 8.270 nan 0.000 0.513 87 A N 0.310 123.164 122.820 0.057 0.000 2.500 87 A HA 0.120 4.440 4.320 0.000 0.000 0.267 87 A C 1.730 179.355 177.584 0.069 0.000 1.290 87 A CA -0.095 51.986 52.037 0.074 0.000 0.928 87 A CB -0.049 18.990 19.000 0.064 0.000 1.066 87 A HN 0.242 nan 8.150 nan 0.000 0.516 88 V N -2.546 117.403 119.914 0.058 0.000 2.759 88 V HA 0.146 4.266 4.120 0.000 0.000 0.256 88 V C 1.317 177.447 176.094 0.061 0.000 1.080 88 V CA 0.924 63.255 62.300 0.052 0.000 1.101 88 V CB -1.437 30.411 31.823 0.040 0.000 0.698 88 V HN 0.348 nan 8.190 nan 0.000 0.477 89 G N 0.216 109.061 108.800 0.074 0.000 2.563 89 G HA2 0.525 4.485 3.960 0.000 0.000 0.283 89 G HA3 0.525 4.485 3.960 0.000 0.000 0.283 89 G C -0.410 174.549 174.900 0.098 0.000 1.309 89 G CA 0.249 45.398 45.100 0.081 0.000 1.022 89 G HN 1.041 nan 8.290 nan 0.000 0.501 90 V N -3.333 116.642 119.914 0.103 0.000 3.046 90 V HA 0.801 4.921 4.120 0.000 0.000 0.316 90 V C 0.359 176.542 176.094 0.147 0.000 1.104 90 V CA -0.610 61.760 62.300 0.117 0.000 1.006 90 V CB 1.309 33.187 31.823 0.092 0.000 1.058 90 V HN 0.843 nan 8.190 nan 0.000 0.440 91 T N 0.467 115.126 114.554 0.174 0.000 2.868 91 T HA 0.288 4.638 4.350 0.000 0.000 0.292 91 T C 0.902 175.711 174.700 0.181 0.000 1.028 91 T CA -0.016 62.215 62.100 0.219 0.000 1.059 91 T CB 0.828 69.863 68.868 0.278 0.000 0.991 91 T HN 0.876 nan 8.240 nan 0.000 0.531 92 K N 1.962 122.484 120.400 0.204 0.000 2.366 92 K HA 0.104 4.424 4.320 0.000 0.000 0.198 92 K C 0.985 177.673 176.600 0.148 0.000 1.044 92 K CA 0.366 56.749 56.287 0.161 0.000 0.973 92 K CB -0.033 32.576 32.500 0.182 0.000 0.767 92 K HN 0.564 nan 8.250 nan 0.000 0.475 93 M N 2.677 122.385 119.600 0.180 0.000 2.341 93 M HA -0.004 4.476 4.480 0.000 0.000 0.336 93 M C -0.218 176.164 176.300 0.137 0.000 1.489 93 M CA 0.318 55.716 55.300 0.164 0.000 1.278 93 M CB 0.403 33.141 32.600 0.229 0.000 1.657 93 M HN -0.079 nan 8.290 nan 0.000 0.455 94 T N 3.151 117.778 114.554 0.121 0.000 3.598 94 T HA 0.432 4.782 4.350 0.000 0.000 0.343 94 T C -0.787 174.024 174.700 0.184 0.000 1.697 94 T CA -0.438 61.727 62.100 0.108 0.000 1.247 94 T CB -0.676 68.238 68.868 0.078 0.000 1.210 94 T HN 0.601 nan 8.240 nan 0.000 0.820 95 F N 1.039 120.974 119.950 -0.025 0.000 2.654 95 F HA 0.532 5.059 4.527 -0.000 0.000 0.314 95 F C -1.748 174.009 175.800 -0.073 0.000 1.116 95 F CA -0.901 57.074 58.000 -0.042 0.000 1.017 95 F CB 1.448 40.427 39.000 -0.035 0.000 1.285 95 F HN 0.228 nan 8.300 nan 0.000 0.448 96 K N 5.134 125.016 120.400 -0.864 0.000 2.477 96 K HA 0.713 5.033 4.320 0.000 0.000 0.255 96 K C -2.109 173.938 176.600 -0.922 0.000 0.952 96 K CA -1.256 54.638 56.287 -0.655 0.000 0.826 96 K CB 2.995 35.277 32.500 -0.363 0.000 1.331 96 K HN 0.501 nan 8.250 nan 0.000 0.437 97 L N 1.748 122.675 121.223 -0.493 0.000 2.388 97 L HA 0.386 4.726 4.340 0.000 0.000 0.267 97 L C 0.419 177.184 176.870 -0.175 0.000 0.995 97 L CA 0.086 54.738 54.840 -0.313 0.000 0.864 97 L CB 1.213 43.204 42.059 -0.114 0.000 1.216 97 L HN 0.899 nan 8.230 nan 0.000 0.430 98 A N 3.843 126.570 122.820 -0.154 0.000 1.898 98 A HA -0.076 4.244 4.320 0.000 0.000 0.216 98 A C 1.133 178.683 177.584 -0.055 0.000 1.181 98 A CA 0.751 52.731 52.037 -0.095 0.000 0.620 98 A CB -0.434 18.516 19.000 -0.083 0.000 0.819 98 A HN 0.746 nan 8.150 nan 0.000 0.442 99 N N 0.513 119.186 118.700 -0.044 0.000 2.452 99 N HA -0.047 4.693 4.740 0.000 0.000 0.266 99 N C 0.735 176.238 175.510 -0.011 0.000 1.209 99 N CA 0.302 53.339 53.050 -0.021 0.000 0.929 99 N CB 0.747 39.226 38.487 -0.012 0.000 1.063 99 N HN 0.577 nan 8.380 nan 0.000 0.472 100 E N 2.837 123.034 120.200 -0.004 0.000 2.077 100 E HA -0.285 4.065 4.350 0.000 0.000 0.193 100 E C 1.291 177.897 176.600 0.011 0.000 0.989 100 E CA 1.219 57.621 56.400 0.005 0.000 0.800 100 E CB 0.182 29.888 29.700 0.010 0.000 0.746 100 E HN 0.634 nan 8.360 nan 0.000 0.452 101 Q N 0.730 120.537 119.800 0.010 0.000 2.084 101 Q HA -0.190 4.150 4.340 0.000 0.000 0.202 101 Q C 1.963 177.974 176.000 0.018 0.000 0.978 101 Q CA 1.897 57.709 55.803 0.014 0.000 0.844 101 Q CB -0.051 28.695 28.738 0.012 0.000 0.898 101 Q HN 0.356 nan 8.270 nan 0.000 0.426 102 Q N -0.607 119.203 119.800 0.017 0.000 2.124 102 Q HA -0.128 4.212 4.340 0.000 0.000 0.202 102 Q C 2.182 178.202 176.000 0.033 0.000 0.977 102 Q CA 1.371 57.189 55.803 0.025 0.000 0.850 102 Q CB -0.073 28.681 28.738 0.026 0.000 0.901 102 Q HN 0.327 nan 8.270 nan 0.000 0.429 103 R N 0.674 121.188 120.500 0.024 0.000 2.075 103 R HA -0.089 4.251 4.340 0.000 0.000 0.232 103 R C 2.185 178.503 176.300 0.030 0.000 1.126 103 R CA 1.163 57.279 56.100 0.026 0.000 0.963 103 R CB -0.085 30.220 30.300 0.009 0.000 0.858 103 R HN 0.148 nan 8.270 nan 0.000 0.435 104 K N 0.426 120.842 120.400 0.027 0.000 2.057 104 K HA -0.146 4.174 4.320 0.000 0.000 0.207 104 K C 1.618 178.238 176.600 0.034 0.000 1.049 104 K CA 1.588 57.892 56.287 0.028 0.000 0.931 104 K CB -0.072 32.442 32.500 0.025 0.000 0.714 104 K HN 0.136 nan 8.250 nan 0.000 0.440 105 D N 0.501 120.923 120.400 0.037 0.000 2.117 105 D HA -0.136 4.504 4.640 0.000 0.000 0.197 105 D C 1.878 178.221 176.300 0.072 0.000 0.987 105 D CA 0.768 54.797 54.000 0.047 0.000 0.829 105 D CB -0.364 40.460 40.800 0.039 0.000 0.961 105 D HN -0.059 nan 8.370 nan 0.000 0.460 106 V N 0.410 120.369 119.914 0.075 0.000 2.548 106 V HA -0.152 3.968 4.120 0.000 0.000 0.249 106 V C 2.237 178.401 176.094 0.116 0.000 1.055 106 V CA 0.975 63.343 62.300 0.113 0.000 1.065 106 V CB 0.005 31.898 31.823 0.117 0.000 0.681 106 V HN 0.004 nan 8.190 nan 0.000 0.462 107 V N 0.385 120.337 119.914 0.063 0.000 2.515 107 V HA -0.140 3.980 4.120 0.000 0.000 0.250 107 V C 2.733 178.838 176.094 0.018 0.000 1.058 107 V CA 1.717 64.034 62.300 0.029 0.000 1.064 107 V CB -0.939 30.890 31.823 0.011 0.000 0.675 107 V HN 0.617 nan 8.190 nan 0.000 0.461 108 A N -0.786 122.052 122.820 0.031 0.000 1.933 108 A HA -0.270 4.050 4.320 0.000 0.000 0.218 108 A C 2.139 179.714 177.584 -0.015 0.000 1.175 108 A CA 2.005 54.046 52.037 0.007 0.000 0.628 108 A CB -0.738 18.273 19.000 0.019 0.000 0.814 108 A HN 0.639 nan 8.150 nan 0.000 0.444 109 Y N 0.522 120.768 120.300 -0.090 0.000 2.145 109 Y HA -0.166 4.384 4.550 0.000 0.000 0.286 109 Y C 1.969 177.739 175.900 -0.217 0.000 1.145 109 Y CA 1.873 59.877 58.100 -0.160 0.000 1.148 109 Y CB -0.244 38.105 38.460 -0.184 0.000 0.981 109 Y HN 0.217 nan 8.280 nan 0.000 0.507 110 L N -0.269 120.911 121.223 -0.072 0.000 2.079 110 L HA -0.250 4.090 4.340 0.000 0.000 0.210 110 L C 2.696 179.448 176.870 -0.195 0.000 1.081 110 L CA 1.127 55.878 54.840 -0.148 0.000 0.752 110 L CB -0.944 41.078 42.059 -0.062 0.000 0.896 110 L HN 0.364 nan 8.230 nan 0.000 0.433 111 A N -0.190 122.539 122.820 -0.152 0.000 2.067 111 A HA -0.169 4.151 4.320 0.000 0.000 0.219 111 A C 2.283 179.761 177.584 -0.176 0.000 1.158 111 A CA 1.889 53.850 52.037 -0.127 0.000 0.661 111 A CB -0.702 18.250 19.000 -0.081 0.000 0.801 111 A HN 0.533 nan 8.150 nan 0.000 0.452 112 T N -3.128 111.254 114.554 -0.285 0.000 3.081 112 T HA 0.291 4.641 4.350 0.000 0.000 0.250 112 T C 0.593 175.091 174.700 -0.337 0.000 1.100 112 T CA -0.067 61.848 62.100 -0.308 0.000 1.038 112 T CB -0.269 68.373 68.868 -0.377 0.000 0.962 112 T HN 0.199 nan 8.240 nan 0.000 0.516 113 L N 2.694 123.699 121.223 -0.363 0.000 2.387 113 L HA 0.294 4.634 4.340 0.000 0.000 0.267 113 L C 0.150 176.923 176.870 -0.161 0.000 1.197 113 L CA -0.565 54.101 54.840 -0.290 0.000 1.070 113 L CB 0.119 42.002 42.059 -0.293 0.000 1.349 113 L HN 0.116 nan 8.230 nan 0.000 0.422 114 K N 0.000 120.322 120.400 -0.130 0.000 2.780 114 K HA 0.000 4.320 4.320 0.000 0.000 0.191 114 K CA 0.000 56.237 56.287 -0.083 0.000 0.838 114 K CB 0.000 32.456 32.500 -0.074 0.000 1.064 114 K HN 0.000 nan 8.250 nan 0.000 0.543