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 3d5d_1_0 DATA FIRST_RESID 10 DATA SEQUENCE TKNGRDSQAK RLGVKRYEGQ VVRAGNILVR QRGTRFKPGK NVGMGRDFTL DATA SEQUENCE FALVDGVVEF QDRGRLGRYV HVRPLA 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 T HA 0.000 nan 4.350 nan 0.000 0.000 10 T C 0.000 174.701 174.700 0.001 0.000 0.000 10 T CA 0.000 62.101 62.100 0.001 0.000 0.000 10 T CB 0.000 68.869 68.868 0.001 0.000 0.000 11 K N 0.625 121.026 120.400 0.002 0.000 3.072 11 K HA 0.523 4.843 4.320 0.000 0.000 0.216 11 K C -0.970 175.631 176.600 0.002 0.000 1.253 11 K CA -0.891 55.397 56.287 0.002 0.000 0.891 11 K CB -0.015 32.486 32.500 0.002 0.000 1.224 11 K HN 0.410 nan 8.250 nan 0.000 0.570 12 N N 0.432 119.133 118.700 0.002 0.000 1.983 12 N HA 0.018 4.758 4.740 0.000 0.000 0.234 12 N C 0.558 176.070 175.510 0.003 0.000 1.339 12 N CA 0.304 53.356 53.050 0.002 0.000 0.826 12 N CB 1.102 39.590 38.487 0.002 0.000 1.156 12 N HN 0.521 nan 8.380 nan 0.000 0.468 13 G N 1.925 110.727 108.800 0.002 0.000 2.843 13 G HA2 0.220 4.180 3.960 0.000 0.000 0.275 13 G HA3 0.220 4.180 3.960 0.000 0.000 0.275 13 G C 0.065 174.967 174.900 0.003 0.000 0.709 13 G CA 0.240 45.341 45.100 0.003 0.000 2.089 13 G HN 0.060 nan 8.290 nan 0.000 0.571 14 R N 0.355 120.857 120.500 0.003 0.000 2.771 14 R HA 0.628 4.968 4.340 0.000 0.000 0.274 14 R C -1.820 174.482 176.300 0.004 0.000 0.987 14 R CA -0.878 55.224 56.100 0.004 0.000 0.908 14 R CB 2.440 32.742 30.300 0.004 0.000 1.213 14 R HN 0.305 nan 8.270 nan 0.000 0.468 15 D N 0.331 120.734 120.400 0.005 0.000 2.474 15 D HA 0.010 4.650 4.640 0.000 0.000 0.199 15 D C -1.341 174.963 176.300 0.006 0.000 1.151 15 D CA -0.323 53.680 54.000 0.005 0.000 0.785 15 D CB 1.357 42.160 40.800 0.005 0.000 2.567 15 D HN 0.462 nan 8.370 nan 0.000 0.491 16 S N 2.737 118.441 115.700 0.007 0.000 2.510 16 S HA 0.368 4.838 4.470 0.000 0.000 0.279 16 S C 0.733 175.337 174.600 0.008 0.000 1.284 16 S CA -0.648 57.557 58.200 0.007 0.000 1.059 16 S CB 0.879 64.085 63.200 0.009 0.000 0.901 16 S HN 0.513 nan 8.310 nan 0.000 0.491 17 Q N 2.704 122.508 119.800 0.007 0.000 2.624 17 Q HA 0.307 4.647 4.340 0.000 0.000 0.256 17 Q C 0.157 176.162 176.000 0.008 0.000 1.119 17 Q CA -0.267 55.540 55.803 0.007 0.000 0.995 17 Q CB 0.159 28.901 28.738 0.006 0.000 1.318 17 Q HN 0.934 nan 8.270 nan 0.000 0.534 18 A N 1.749 124.574 122.820 0.008 0.000 2.520 18 A HA 0.052 4.372 4.320 0.000 0.000 0.245 18 A C 0.378 177.968 177.584 0.010 0.000 1.072 18 A CA -0.394 51.649 52.037 0.010 0.000 0.761 18 A CB 0.286 19.291 19.000 0.009 0.000 1.004 18 A HN 0.721 nan 8.150 nan 0.000 0.499 19 K N 1.429 121.836 120.400 0.012 0.000 2.323 19 K HA 0.035 4.355 4.320 0.000 0.000 0.197 19 K C 0.083 176.691 176.600 0.013 0.000 1.043 19 K CA 0.398 56.693 56.287 0.013 0.000 0.997 19 K CB 0.008 32.519 32.500 0.017 0.000 0.807 19 K HN 0.818 nan 8.250 nan 0.000 0.497 20 R N 0.885 121.392 120.500 0.012 0.000 3.084 20 R HA -0.177 4.163 4.340 0.000 0.000 0.258 20 R C -0.556 175.749 176.300 0.008 0.000 0.914 20 R CA 0.036 56.142 56.100 0.011 0.000 0.646 20 R CB -2.378 27.928 30.300 0.011 0.000 1.330 20 R HN -0.019 nan 8.270 nan 0.000 0.465 21 L N 0.142 121.370 121.223 0.007 0.000 2.805 21 L HA 0.851 5.191 4.340 0.000 0.000 0.242 21 L C 1.619 178.480 176.870 -0.015 0.000 1.180 21 L CA 0.632 55.473 54.840 0.001 0.000 1.001 21 L CB 0.507 42.573 42.059 0.011 0.000 1.864 21 L HN 0.545 nan 8.230 nan 0.000 0.551 22 G N -1.605 107.174 108.800 -0.035 0.000 2.472 22 G HA2 -0.090 3.870 3.960 0.000 0.000 0.205 22 G HA3 -0.090 3.870 3.960 0.000 0.000 0.205 22 G C -1.079 173.724 174.900 -0.162 0.000 1.270 22 G CA -0.635 44.421 45.100 -0.073 0.000 0.974 22 G HN 0.533 nan 8.290 nan 0.000 0.542 23 V N 2.106 121.884 119.914 -0.226 0.000 2.415 23 V HA 0.280 4.400 4.120 0.000 0.000 0.267 23 V C 1.338 177.216 176.094 -0.361 0.000 1.042 23 V CA 0.501 62.568 62.300 -0.388 0.000 1.000 23 V CB 1.168 32.685 31.823 -0.510 0.000 1.015 23 V HN 0.693 nan 8.190 nan 0.000 0.478 24 K N 3.412 123.635 120.400 -0.294 0.000 2.202 24 K HA 0.207 4.527 4.320 0.000 0.000 0.201 24 K C 0.755 177.237 176.600 -0.198 0.000 1.051 24 K CA 0.484 56.666 56.287 -0.174 0.000 0.977 24 K CB 0.191 32.638 32.500 -0.089 0.000 0.792 24 K HN 0.392 nan 8.250 nan 0.000 0.469 25 R N -0.232 120.104 120.500 -0.274 0.000 2.711 25 R HA 0.397 4.737 4.340 0.000 0.000 0.284 25 R C -1.029 175.126 176.300 -0.241 0.000 0.968 25 R CA -0.603 55.405 56.100 -0.152 0.000 0.924 25 R CB 0.810 31.076 30.300 -0.057 0.000 1.162 25 R HN -0.088 nan 8.270 nan 0.000 0.465 26 Y N -0.519 119.866 120.300 0.140 0.000 2.549 26 Y HA 0.339 4.889 4.550 -0.000 0.000 0.339 26 Y C 0.393 176.468 175.900 0.291 0.000 1.053 26 Y CA -1.060 57.195 58.100 0.258 0.000 1.105 26 Y CB 1.218 39.748 38.460 0.117 0.000 1.258 26 Y HN 0.498 nan 8.280 nan 0.000 0.478 27 E N 0.878 121.467 120.200 0.650 0.000 2.417 27 E HA 0.326 4.676 4.350 0.000 0.000 0.261 27 E C 0.543 177.289 176.600 0.244 0.000 1.000 27 E CA 1.029 57.683 56.400 0.424 0.000 0.919 27 E CB -0.054 29.954 29.700 0.512 0.000 0.955 27 E HN 0.898 nan 8.360 nan 0.000 0.455 28 G N 3.657 112.556 108.800 0.166 0.000 2.141 28 G HA2 -0.237 3.723 3.960 0.000 0.000 0.195 28 G HA3 -0.237 3.723 3.960 0.000 0.000 0.195 28 G C -0.247 174.714 174.900 0.101 0.000 1.012 28 G CA -0.056 45.112 45.100 0.114 0.000 0.696 28 G HN 0.542 nan 8.290 nan 0.000 0.508 29 Q N -0.560 119.305 119.800 0.108 0.000 2.365 29 Q HA 0.613 4.953 4.340 0.000 0.000 0.269 29 Q C 0.142 176.180 176.000 0.065 0.000 1.061 29 Q CA -0.979 54.880 55.803 0.093 0.000 0.816 29 Q CB 2.952 31.765 28.738 0.126 0.000 1.325 29 Q HN 0.189 nan 8.270 nan 0.000 0.446 30 V N 2.183 122.129 119.914 0.052 0.000 2.686 30 V HA 0.362 4.482 4.120 0.000 0.000 0.295 30 V C 0.065 176.182 176.094 0.038 0.000 1.055 30 V CA -0.413 61.911 62.300 0.040 0.000 1.050 30 V CB 0.944 32.787 31.823 0.034 0.000 0.984 30 V HN 0.585 nan 8.190 nan 0.000 0.482 31 V N 2.160 122.093 119.914 0.032 0.000 2.808 31 V HA 0.652 4.772 4.120 0.000 0.000 0.308 31 V C 0.119 176.230 176.094 0.028 0.000 1.099 31 V CA -1.072 61.246 62.300 0.030 0.000 0.920 31 V CB 1.773 33.613 31.823 0.028 0.000 1.014 31 V HN 0.688 nan 8.190 nan 0.000 0.425 32 R N 2.538 123.054 120.500 0.027 0.000 1.451 32 R HA 0.622 4.962 4.340 0.000 0.000 0.066 32 R C 0.462 176.782 176.300 0.033 0.000 0.461 32 R CA 0.684 56.800 56.100 0.025 0.000 2.066 32 R CB 0.002 30.314 30.300 0.020 0.000 0.491 32 R HN 1.179 nan 8.270 nan 0.000 0.765 33 A N -0.917 121.922 122.820 0.033 0.000 2.363 33 A HA 0.512 4.832 4.320 0.000 0.000 0.296 33 A C 0.283 177.895 177.584 0.047 0.000 1.237 33 A CA 0.233 52.299 52.037 0.047 0.000 0.773 33 A CB 0.897 19.920 19.000 0.038 0.000 1.153 33 A HN 0.692 nan 8.150 nan 0.000 0.473 34 G N 1.805 110.658 108.800 0.088 0.000 2.205 34 G HA2 -0.187 3.773 3.960 0.000 0.000 0.180 34 G HA3 -0.187 3.773 3.960 0.000 0.000 0.180 34 G C -0.176 174.754 174.900 0.050 0.000 1.004 34 G CA -0.305 44.826 45.100 0.052 0.000 0.670 34 G HN 0.710 nan 8.290 nan 0.000 0.496 35 N N 1.299 120.044 118.700 0.074 0.000 2.438 35 N HA 0.158 4.898 4.740 0.000 0.000 0.267 35 N C 0.756 176.324 175.510 0.096 0.000 1.222 35 N CA 0.205 53.290 53.050 0.058 0.000 0.930 35 N CB 0.865 39.377 38.487 0.042 0.000 1.083 35 N HN 0.339 nan 8.380 nan 0.000 0.476 36 I N 3.755 124.369 120.570 0.073 0.000 2.705 36 I HA -0.141 4.029 4.170 0.000 0.000 0.291 36 I C 1.873 178.012 176.117 0.036 0.000 1.146 36 I CA 0.007 61.363 61.300 0.094 0.000 1.383 36 I CB 0.017 38.046 38.000 0.049 0.000 1.454 36 I HN 0.433 nan 8.210 nan 0.000 0.581 37 L N 6.474 127.711 121.223 0.025 0.000 1.955 37 L HA -0.108 4.232 4.340 0.000 0.000 0.213 37 L C 0.585 177.380 176.870 -0.124 0.000 1.072 37 L CA 1.348 56.146 54.840 -0.070 0.000 0.755 37 L CB -0.310 41.678 42.059 -0.119 0.000 0.888 37 L HN 0.367 nan 8.230 nan 0.000 0.432 38 V N -0.463 119.382 119.914 -0.116 0.000 2.711 38 V HA 0.294 4.414 4.120 0.000 0.000 0.304 38 V C -0.544 175.508 176.094 -0.071 0.000 1.097 38 V CA -0.685 61.520 62.300 -0.159 0.000 0.906 38 V CB 2.082 33.717 31.823 -0.313 0.000 1.015 38 V HN 0.175 nan 8.190 nan 0.000 0.427 39 R N 4.031 124.502 120.500 -0.048 0.000 2.221 39 R HA 0.551 4.891 4.340 0.000 0.000 0.327 39 R C -0.208 176.096 176.300 0.006 0.000 1.033 39 R CA -0.371 55.734 56.100 0.007 0.000 0.887 39 R CB 1.255 31.564 30.300 0.015 0.000 1.057 39 R HN 0.845 nan 8.270 nan 0.000 0.455 40 Q N 2.292 122.124 119.800 0.053 0.000 2.416 40 Q HA 0.408 4.748 4.340 0.000 0.000 0.279 40 Q C -0.021 176.018 176.000 0.064 0.000 1.101 40 Q CA -1.089 54.744 55.803 0.050 0.000 0.830 40 Q CB 2.113 30.890 28.738 0.064 0.000 1.402 40 Q HN 0.367 nan 8.270 nan 0.000 0.445 41 R N 0.761 121.272 120.500 0.018 0.000 2.072 41 R HA 0.040 4.380 4.340 0.000 0.000 0.221 41 R C 1.735 177.964 176.300 -0.118 0.000 1.166 41 R CA 1.439 57.538 56.100 -0.001 0.000 0.917 41 R CB -0.769 29.521 30.300 -0.016 0.000 0.815 41 R HN 0.788 nan 8.270 nan 0.000 0.444 42 G N -0.722 107.924 108.800 -0.256 0.000 2.618 42 G HA2 -0.007 3.953 3.960 0.000 0.000 0.222 42 G HA3 -0.007 3.953 3.960 0.000 0.000 0.222 42 G C 0.281 174.693 174.900 -0.814 0.000 1.520 42 G CA 0.673 45.422 45.100 -0.586 0.000 0.930 42 G HN 0.361 nan 8.290 nan 0.000 0.547 43 T N -0.052 114.253 114.554 -0.416 0.000 4.242 43 T HA 0.238 4.588 4.350 0.000 0.000 0.288 43 T C 1.168 175.777 174.700 -0.152 0.000 0.931 43 T CA -0.533 61.401 62.100 -0.276 0.000 1.071 43 T CB 0.592 69.295 68.868 -0.275 0.000 1.054 43 T HN 0.177 nan 8.240 nan 0.000 0.481 44 R N 0.532 120.990 120.500 -0.070 0.000 2.249 44 R HA 0.094 4.434 4.340 0.000 0.000 0.230 44 R C -0.415 175.768 176.300 -0.195 0.000 1.121 44 R CA 1.081 57.141 56.100 -0.066 0.000 0.997 44 R CB -0.020 30.335 30.300 0.091 0.000 0.867 44 R HN 0.283 nan 8.270 nan 0.000 0.465 45 F N 0.303 120.181 119.950 -0.119 0.000 2.562 45 F HA 0.351 4.878 4.527 0.000 0.000 0.319 45 F C -0.167 175.518 175.800 -0.192 0.000 1.154 45 F CA -1.037 56.889 58.000 -0.125 0.000 0.931 45 F CB 1.627 40.591 39.000 -0.061 0.000 1.198 45 F HN -0.375 nan 8.300 nan 0.000 0.444 46 K N 5.068 125.334 120.400 -0.222 0.000 2.118 46 K HA 0.400 4.720 4.320 0.000 0.000 0.264 46 K C -2.112 174.386 176.600 -0.169 0.000 1.000 46 K CA -1.595 54.484 56.287 -0.345 0.000 0.929 46 K CB 1.045 32.965 32.500 -0.967 0.000 1.021 46 K HN 0.223 nan 8.250 nan 0.000 0.463 47 P HA 0.012 nan 4.420 nan 0.000 0.335 47 P C 0.288 177.697 177.300 0.183 0.000 1.416 47 P CA 0.180 63.283 63.100 0.006 0.000 0.828 47 P CB 0.298 31.994 31.700 -0.007 0.000 1.966 48 G N -1.790 107.145 108.800 0.224 0.000 2.366 48 G HA2 -0.026 3.934 3.960 0.000 0.000 0.190 48 G HA3 -0.026 3.934 3.960 0.000 0.000 0.190 48 G C -1.369 173.659 174.900 0.214 0.000 1.299 48 G CA -0.696 44.651 45.100 0.411 0.000 1.056 48 G HN 0.349 nan 8.290 nan 0.000 0.468 49 K N 2.058 122.542 120.400 0.139 0.000 2.366 49 K HA 0.220 4.540 4.320 0.000 0.000 0.279 49 K C 0.053 176.674 176.600 0.034 0.000 1.098 49 K CA 0.590 56.858 56.287 -0.032 0.000 1.087 49 K CB -0.193 32.197 32.500 -0.184 0.000 0.901 49 K HN 0.516 nan 8.250 nan 0.000 0.463 50 N N 0.185 118.888 118.700 0.005 0.000 2.780 50 N HA -0.157 4.583 4.740 0.000 0.000 0.248 50 N C -1.301 174.188 175.510 -0.034 0.000 1.102 50 N CA 0.746 53.793 53.050 -0.004 0.000 0.697 50 N CB -1.215 37.275 38.487 0.006 0.000 1.028 50 N HN 0.217 nan 8.380 nan 0.000 0.554 51 V N -0.839 119.035 119.914 -0.066 0.000 2.668 51 V HA 0.873 4.993 4.120 0.000 0.000 0.304 51 V C 0.690 176.621 176.094 -0.271 0.000 1.071 51 V CA -0.355 61.833 62.300 -0.186 0.000 0.894 51 V CB 2.197 33.942 31.823 -0.130 0.000 1.008 51 V HN 0.323 nan 8.190 nan 0.000 0.425 52 G N 3.756 112.198 108.800 -0.598 0.000 2.714 52 G HA2 0.903 4.863 3.960 0.000 0.000 0.292 52 G HA3 0.903 4.863 3.960 0.000 0.000 0.292 52 G C -0.996 173.464 174.900 -0.732 0.000 1.308 52 G CA -0.882 43.898 45.100 -0.534 0.000 0.964 52 G HN 0.777 nan 8.290 nan 0.000 0.484 53 M N -0.614 118.835 119.600 -0.251 0.000 2.719 53 M HA 0.898 5.378 4.480 0.000 0.000 0.291 53 M C 0.190 176.573 176.300 0.138 0.000 1.264 53 M CA -0.825 54.463 55.300 -0.021 0.000 0.811 53 M CB 1.878 34.497 32.600 0.031 0.000 1.756 53 M HN 0.779 nan 8.290 nan 0.000 0.464 54 G N -0.051 108.831 108.800 0.137 0.000 3.211 54 G HA2 0.500 4.460 3.960 0.000 0.000 0.167 54 G HA3 0.500 4.460 3.960 0.000 0.000 0.167 54 G C 0.078 174.898 174.900 -0.132 0.000 1.212 54 G CA -0.785 44.345 45.100 0.049 0.000 0.928 54 G HN 0.729 nan 8.290 nan 0.000 0.607 55 R N 0.307 120.724 120.500 -0.139 0.000 2.070 55 R HA -0.054 4.286 4.340 0.000 0.000 0.233 55 R C 1.578 177.651 176.300 -0.379 0.000 1.137 55 R CA 1.700 57.656 56.100 -0.241 0.000 0.945 55 R CB -0.306 29.915 30.300 -0.133 0.000 0.845 55 R HN 0.608 nan 8.270 nan 0.000 0.430 56 D N -0.106 120.191 120.400 -0.171 0.000 2.344 56 D HA -0.066 4.574 4.640 0.000 0.000 0.242 56 D C -0.204 176.172 176.300 0.127 0.000 1.159 56 D CA -0.151 53.828 54.000 -0.036 0.000 0.859 56 D CB -0.560 40.266 40.800 0.043 0.000 0.925 56 D HN 0.194 nan 8.370 nan 0.000 0.510 57 F N -1.093 118.879 119.950 0.036 0.000 3.057 57 F HA -0.240 4.287 4.527 -0.000 0.000 0.287 57 F C 0.395 176.218 175.800 0.039 0.000 0.834 57 F CA 0.598 58.616 58.000 0.030 0.000 1.147 57 F CB -2.782 36.229 39.000 0.018 0.000 1.245 57 F HN -0.103 nan 8.300 nan 0.000 0.509 58 T N 2.797 117.454 114.554 0.172 0.000 2.888 58 T HA 0.449 4.799 4.350 0.000 0.000 0.301 58 T C 0.553 175.364 174.700 0.186 0.000 1.001 58 T CA -0.117 62.084 62.100 0.169 0.000 1.147 58 T CB 0.515 69.480 68.868 0.162 0.000 0.931 58 T HN 0.150 nan 8.240 nan 0.000 0.541 59 L N 5.708 126.992 121.223 0.102 0.000 2.289 59 L HA 0.695 5.035 4.340 0.000 0.000 0.285 59 L C -0.303 176.604 176.870 0.061 0.000 1.049 59 L CA -0.846 53.982 54.840 -0.021 0.000 0.804 59 L CB 0.496 42.511 42.059 -0.072 0.000 1.195 59 L HN 0.659 nan 8.230 nan 0.000 0.428 60 F N 0.849 120.782 119.950 -0.027 0.000 2.662 60 F HA 0.882 5.409 4.527 0.000 0.000 0.312 60 F C -0.471 175.315 175.800 -0.024 0.000 1.113 60 F CA -1.346 56.636 58.000 -0.030 0.000 0.951 60 F CB 1.197 40.185 39.000 -0.021 0.000 1.344 60 F HN 0.393 nan 8.300 nan 0.000 0.462 61 A N 1.537 124.481 122.820 0.207 0.000 2.327 61 A HA 0.653 4.973 4.320 0.000 0.000 0.283 61 A C -0.054 177.651 177.584 0.203 0.000 1.127 61 A CA -0.596 51.505 52.037 0.106 0.000 0.810 61 A CB 0.521 19.564 19.000 0.071 0.000 1.066 61 A HN 0.973 nan 8.150 nan 0.000 0.492 62 L N 2.370 123.655 121.223 0.102 0.000 2.664 62 L HA 0.165 4.505 4.340 0.000 0.000 0.233 62 L C 0.546 177.462 176.870 0.076 0.000 1.113 62 L CA 0.177 55.092 54.840 0.124 0.000 0.896 62 L CB 0.087 42.192 42.059 0.077 0.000 1.163 62 L HN 0.731 nan 8.230 nan 0.000 0.497 63 V N -4.723 115.223 119.914 0.054 0.000 3.426 63 V HA 0.600 4.720 4.120 0.000 0.000 0.305 63 V C -1.591 174.525 176.094 0.036 0.000 1.350 63 V CA -0.839 61.483 62.300 0.038 0.000 1.013 63 V CB 1.797 33.635 31.823 0.025 0.000 1.191 63 V HN -0.085 nan 8.190 nan 0.000 0.479 64 D N -0.148 120.268 120.400 0.027 0.000 2.620 64 D HA 0.805 5.445 4.640 0.000 0.000 0.252 64 D C 0.157 176.471 176.300 0.022 0.000 1.207 64 D CA 0.684 54.699 54.000 0.025 0.000 0.884 64 D CB 1.446 42.259 40.800 0.022 0.000 1.262 64 D HN 1.204 nan 8.370 nan 0.000 0.552 65 G N 0.068 108.882 108.800 0.023 0.000 2.539 65 G HA2 0.387 4.347 3.960 0.000 0.000 0.138 65 G HA3 0.387 4.347 3.960 0.000 0.000 0.138 65 G C -1.520 173.396 174.900 0.027 0.000 1.148 65 G CA -0.438 44.676 45.100 0.023 0.000 1.057 65 G HN 0.382 nan 8.290 nan 0.000 0.511 66 V N 0.473 120.404 119.914 0.029 0.000 2.815 66 V HA 0.657 4.777 4.120 0.000 0.000 0.314 66 V C 0.244 176.353 176.094 0.025 0.000 1.064 66 V CA -0.762 61.559 62.300 0.036 0.000 0.952 66 V CB 1.711 33.562 31.823 0.047 0.000 1.020 66 V HN 0.615 nan 8.190 nan 0.000 0.439 67 V N 3.380 123.306 119.914 0.020 0.000 2.583 67 V HA 0.441 4.561 4.120 0.000 0.000 0.287 67 V C 0.077 176.160 176.094 -0.019 0.000 1.051 67 V CA -0.216 62.057 62.300 -0.044 0.000 1.010 67 V CB 1.069 32.846 31.823 -0.075 0.000 0.988 67 V HN 1.094 nan 8.190 nan 0.000 0.478 68 E N 3.434 123.569 120.200 -0.108 0.000 2.331 68 E HA 0.635 4.985 4.350 0.000 0.000 0.275 68 E C -1.838 174.656 176.600 -0.178 0.000 0.895 68 E CA -0.771 55.631 56.400 0.003 0.000 0.753 68 E CB 1.918 31.679 29.700 0.102 0.000 1.216 68 E HN 0.321 nan 8.360 nan 0.000 0.434 69 F N 0.729 120.707 119.950 0.047 0.000 2.483 69 F HA 0.449 4.976 4.527 -0.000 0.000 0.329 69 F C 0.088 175.919 175.800 0.050 0.000 1.064 69 F CA -0.633 57.388 58.000 0.035 0.000 0.986 69 F CB 2.177 41.235 39.000 0.096 0.000 1.218 69 F HN 0.541 nan 8.300 nan 0.000 0.484 70 Q N 2.136 122.069 119.800 0.222 0.000 2.759 70 Q HA 0.165 4.505 4.340 0.000 0.000 0.225 70 Q C -1.946 174.156 176.000 0.171 0.000 0.823 70 Q CA -0.552 55.363 55.803 0.187 0.000 0.828 70 Q CB 1.114 29.988 28.738 0.227 0.000 1.425 70 Q HN 0.688 nan 8.270 nan 0.000 0.449 71 D N 2.219 122.696 120.400 0.128 0.000 2.390 71 D HA 0.110 4.750 4.640 0.000 0.000 0.249 71 D C -0.386 175.964 176.300 0.084 0.000 1.144 71 D CA 0.341 54.391 54.000 0.084 0.000 0.880 71 D CB 0.670 41.492 40.800 0.037 0.000 1.182 71 D HN 0.469 nan 8.370 nan 0.000 0.451 72 R N 3.374 123.935 120.500 0.101 0.000 2.701 72 R HA 0.310 4.650 4.340 0.000 0.000 0.281 72 R C 1.204 177.544 176.300 0.067 0.000 1.367 72 R CA -0.257 55.892 56.100 0.081 0.000 1.510 72 R CB 0.848 31.197 30.300 0.081 0.000 1.306 72 R HN 0.718 nan 8.270 nan 0.000 0.682 73 G N 2.532 111.353 108.800 0.034 0.000 2.689 73 G HA2 -0.473 3.487 3.960 0.000 0.000 0.371 73 G HA3 -0.473 3.487 3.960 0.000 0.000 0.371 73 G C 1.317 176.230 174.900 0.022 0.000 1.062 73 G CA 1.024 46.133 45.100 0.016 0.000 0.873 73 G HN 0.385 nan 8.290 nan 0.000 0.697 74 R N 0.369 120.883 120.500 0.023 0.000 2.115 74 R HA -0.119 4.221 4.340 0.000 0.000 0.239 74 R C 2.839 179.170 176.300 0.052 0.000 1.133 74 R CA 1.974 58.089 56.100 0.025 0.000 0.935 74 R CB -1.511 28.802 30.300 0.022 0.000 0.853 74 R HN 0.639 nan 8.270 nan 0.000 0.433 75 L N -0.345 120.934 121.223 0.094 0.000 1.971 75 L HA -0.119 4.221 4.340 0.000 0.000 0.215 75 L C 1.528 178.548 176.870 0.251 0.000 1.072 75 L CA 1.751 56.711 54.840 0.200 0.000 0.758 75 L CB -0.897 41.288 42.059 0.210 0.000 0.889 75 L HN 0.537 nan 8.230 nan 0.000 0.433 76 G N -1.189 107.749 108.800 0.229 0.000 2.369 76 G HA2 0.027 3.987 3.960 0.000 0.000 0.307 76 G HA3 0.027 3.987 3.960 0.000 0.000 0.307 76 G C -1.112 173.810 174.900 0.038 0.000 1.327 76 G CA -0.952 44.150 45.100 0.003 0.000 0.963 76 G HN 0.077 nan 8.290 nan 0.000 0.590 77 R N 0.731 121.113 120.500 -0.195 0.000 2.593 77 R HA 0.356 4.696 4.340 0.000 0.000 0.282 77 R C -0.653 175.557 176.300 -0.149 0.000 1.300 77 R CA -0.227 55.767 56.100 -0.176 0.000 1.221 77 R CB 0.047 30.060 30.300 -0.480 0.000 1.157 77 R HN 0.427 nan 8.270 nan 0.000 0.555 78 Y N 0.529 120.787 120.300 -0.070 0.000 2.326 78 Y HA 0.236 4.786 4.550 0.000 0.000 0.333 78 Y C 0.780 176.495 175.900 -0.308 0.000 1.240 78 Y CA -0.393 57.633 58.100 -0.122 0.000 1.365 78 Y CB 0.997 39.442 38.460 -0.025 0.000 1.289 78 Y HN 0.060 nan 8.280 nan 0.000 0.548 79 V N 3.206 122.917 119.914 -0.338 0.000 2.686 79 V HA 0.394 4.514 4.120 0.000 0.000 0.306 79 V C -0.451 175.278 176.094 -0.609 0.000 1.065 79 V CA -0.958 60.992 62.300 -0.583 0.000 0.894 79 V CB 1.584 33.109 31.823 -0.497 0.000 1.004 79 V HN 0.816 nan 8.190 nan 0.000 0.424 80 H N 2.475 121.465 119.070 -0.132 0.000 3.024 80 H HA 0.844 5.400 4.556 0.000 0.000 0.305 80 H C -1.305 173.959 175.328 -0.106 0.000 1.506 80 H CA -0.879 55.116 56.048 -0.088 0.000 1.324 80 H CB 2.247 31.986 29.762 -0.039 0.000 1.925 80 H HN 0.384 nan 8.280 nan 0.000 0.661 81 V N 1.582 121.549 119.914 0.089 0.000 2.668 81 V HA 0.243 4.364 4.120 0.000 0.000 0.304 81 V C -0.259 175.857 176.094 0.037 0.000 1.071 81 V CA -1.012 61.306 62.300 0.031 0.000 0.894 81 V CB 2.084 33.912 31.823 0.007 0.000 1.008 81 V HN 0.684 nan 8.190 nan 0.000 0.425 82 R N 4.394 124.914 120.500 0.034 0.000 2.230 82 R HA 0.456 4.796 4.340 0.000 0.000 0.337 82 R C -2.729 173.582 176.300 0.019 0.000 1.063 82 R CA -1.531 54.584 56.100 0.024 0.000 0.935 82 R CB 0.714 31.032 30.300 0.029 0.000 1.121 82 R HN 0.373 nan 8.270 nan 0.000 0.486 83 P HA 0.049 nan 4.420 nan 0.000 0.268 83 P C -1.004 176.303 177.300 0.012 0.000 1.204 83 P CA -0.156 62.952 63.100 0.013 0.000 0.768 83 P CB 0.892 32.598 31.700 0.010 0.000 0.842 84 L N -0.087 121.144 121.223 0.014 0.000 2.672 84 L HA 0.921 5.261 4.340 0.000 0.000 0.256 84 L C -1.161 175.717 176.870 0.013 0.000 0.946 84 L CA -1.223 53.624 54.840 0.013 0.000 0.889 84 L CB 0.858 42.926 42.059 0.014 0.000 1.441 84 L HN 0.578 nan 8.230 nan 0.000 0.418 85 A N 0.000 122.827 122.820 0.011 0.000 2.254 85 A HA 0.000 4.320 4.320 0.000 0.000 0.244 85 A CA 0.000 52.043 52.037 0.011 0.000 0.836 85 A CB 0.000 19.006 19.000 0.011 0.000 0.831 85 A HN 0.000 nan 8.150 nan 0.000 0.486