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 2x9u_1_0 DATA FIRST_RESID 3 DATA SEQUENCE HKKGLGSTRN GRDSQAKRLG VKRYEGQVVR AGNILVRQRG TRFKPGKNVG DATA SEQUENCE MGRDFTLFAL VDGVVEFQDR GRLGRYVHVR PLA 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 3 H HA 0.000 nan 4.556 nan 0.000 0.296 3 H C 0.000 175.328 175.328 0.000 0.000 0.993 3 H CA 0.000 56.048 56.048 0.000 0.000 1.023 3 H CB 0.000 29.762 29.762 0.000 0.000 1.292 4 K N 4.725 125.237 120.400 0.186 0.000 2.347 4 K HA 0.183 4.503 4.320 -0.000 0.000 0.262 4 K C -0.708 175.799 176.600 -0.154 0.000 1.052 4 K CA -0.830 55.440 56.287 -0.029 0.000 0.946 4 K CB 0.668 33.193 32.500 0.043 0.000 1.220 4 K HN 0.287 nan 8.250 nan 0.000 0.450 5 K N 3.055 123.225 120.400 -0.383 0.000 2.310 5 K HA 0.126 4.446 4.320 -0.000 0.000 0.290 5 K C 0.049 176.589 176.600 -0.100 0.000 1.077 5 K CA -0.086 56.027 56.287 -0.290 0.000 0.922 5 K CB 0.727 33.026 32.500 -0.334 0.000 1.057 5 K HN 0.913 nan 8.250 nan 0.000 0.479 6 G N 3.833 112.617 108.800 -0.028 0.000 2.614 6 G HA2 -0.033 3.927 3.960 -0.000 0.000 0.229 6 G HA3 -0.033 3.927 3.960 -0.000 0.000 0.229 6 G C -0.070 174.818 174.900 -0.019 0.000 1.232 6 G CA -0.026 45.068 45.100 -0.010 0.000 0.857 6 G HN 0.584 nan 8.290 nan 0.000 0.560 7 L N 0.579 121.794 121.223 -0.013 0.000 2.250 7 L HA 0.723 5.063 4.340 -0.000 0.000 0.252 7 L C 1.178 178.044 176.870 -0.006 0.000 1.054 7 L CA -0.605 54.228 54.840 -0.013 0.000 0.856 7 L CB 1.931 43.981 42.059 -0.016 0.000 1.443 7 L HN 0.768 nan 8.230 nan 0.000 0.427 8 G N -0.604 108.192 108.800 -0.006 0.000 3.392 8 G HA2 0.701 4.661 3.960 -0.000 0.000 0.188 8 G HA3 0.701 4.661 3.960 -0.000 0.000 0.188 8 G C -0.547 174.351 174.900 -0.003 0.000 1.485 8 G CA 0.517 45.614 45.100 -0.004 0.000 0.943 8 G HN 0.741 nan 8.290 nan 0.000 0.627 9 S N -2.547 113.152 115.700 -0.003 0.000 2.654 9 S HA 0.572 5.042 4.470 -0.000 0.000 0.267 9 S C -0.967 173.632 174.600 -0.002 0.000 1.151 9 S CA 0.199 58.398 58.200 -0.002 0.000 0.873 9 S CB 0.984 64.183 63.200 -0.001 0.000 1.181 9 S HN 1.493 nan 8.310 nan 0.000 0.489 10 T N -1.355 113.198 114.554 -0.002 0.000 2.893 10 T HA 0.653 5.003 4.350 -0.000 0.000 0.291 10 T C 0.054 174.753 174.700 -0.001 0.000 1.028 10 T CA -1.004 61.095 62.100 -0.001 0.000 0.995 10 T CB 1.850 70.717 68.868 -0.002 0.000 1.051 10 T HN 0.684 nan 8.240 nan 0.000 0.470 11 R N 0.933 121.432 120.500 -0.000 0.000 2.320 11 R HA 0.208 4.548 4.340 -0.000 0.000 0.211 11 R C 0.831 177.131 176.300 0.000 0.000 0.931 11 R CA -0.017 56.083 56.100 -0.000 0.000 1.071 11 R CB -0.111 30.189 30.300 0.000 0.000 1.025 11 R HN 0.658 nan 8.270 nan 0.000 0.495 12 N N -0.886 117.813 118.700 -0.000 0.000 2.465 12 N HA 0.190 4.930 4.740 -0.000 0.000 0.294 12 N C 0.834 176.345 175.510 0.000 0.000 1.333 12 N CA 0.383 53.433 53.050 -0.000 0.000 0.932 12 N CB 0.424 38.911 38.487 -0.000 0.000 1.092 12 N HN 0.060 nan 8.380 nan 0.000 0.519 13 G N -0.427 108.373 108.800 0.000 0.000 2.195 13 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.224 13 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.224 13 G C 0.154 175.055 174.900 0.001 0.000 0.990 13 G CA -0.198 44.902 45.100 0.000 0.000 0.639 13 G HN 0.390 nan 8.290 nan 0.000 0.514 14 R N 0.025 120.526 120.500 0.001 0.000 2.606 14 R HA 0.721 5.061 4.340 -0.000 0.000 0.249 14 R C -0.654 175.647 176.300 0.002 0.000 1.127 14 R CA -0.088 56.014 56.100 0.002 0.000 1.133 14 R CB 0.868 31.169 30.300 0.002 0.000 1.243 14 R HN 0.210 nan 8.270 nan 0.000 0.558 15 D N -1.477 118.925 120.400 0.003 0.000 2.951 15 D HA 0.058 4.698 4.640 -0.000 0.000 0.262 15 D C -1.782 174.521 176.300 0.004 0.000 1.110 15 D CA -0.198 53.804 54.000 0.003 0.000 0.724 15 D CB 1.344 42.146 40.800 0.003 0.000 1.516 15 D HN 0.286 nan 8.370 nan 0.000 0.447 16 S N 1.188 116.891 115.700 0.005 0.000 2.509 16 S HA 0.511 4.981 4.470 -0.000 0.000 0.297 16 S C -0.442 174.162 174.600 0.006 0.000 1.118 16 S CA -0.414 57.789 58.200 0.006 0.000 1.074 16 S CB 1.343 64.547 63.200 0.006 0.000 1.038 16 S HN 0.441 nan 8.310 nan 0.000 0.498 17 Q N 2.305 122.109 119.800 0.007 0.000 2.394 17 Q HA 0.208 4.548 4.340 -0.000 0.000 0.347 17 Q C -0.025 175.980 176.000 0.008 0.000 1.144 17 Q CA 0.838 56.645 55.803 0.007 0.000 1.050 17 Q CB 0.217 28.959 28.738 0.007 0.000 1.188 17 Q HN 0.793 nan 8.270 nan 0.000 0.406 18 A N 3.847 126.672 122.820 0.009 0.000 2.462 18 A HA 0.170 4.490 4.320 -0.000 0.000 0.243 18 A C 0.171 177.762 177.584 0.012 0.000 1.076 18 A CA -0.132 51.911 52.037 0.010 0.000 0.773 18 A CB 0.380 19.386 19.000 0.010 0.000 1.010 18 A HN 0.794 nan 8.150 nan 0.000 0.493 19 K N 0.106 120.515 120.400 0.014 0.000 2.353 19 K HA 0.177 4.497 4.320 -0.000 0.000 0.195 19 K C 0.172 176.783 176.600 0.018 0.000 1.031 19 K CA 0.110 56.407 56.287 0.016 0.000 1.079 19 K CB 0.277 32.788 32.500 0.019 0.000 0.857 19 K HN 0.667 nan 8.250 nan 0.000 0.535 20 R N 0.083 120.594 120.500 0.018 0.000 3.525 20 R HA -0.162 4.178 4.340 -0.000 0.000 0.276 20 R C -0.822 175.490 176.300 0.021 0.000 1.116 20 R CA 0.381 56.492 56.100 0.018 0.000 0.745 20 R CB -2.828 27.481 30.300 0.014 0.000 1.185 20 R HN 0.157 nan 8.270 nan 0.000 0.454 21 L N -0.558 120.681 121.223 0.026 0.000 2.466 21 L HA 0.654 4.994 4.340 -0.000 0.000 0.257 21 L C 1.398 178.289 176.870 0.037 0.000 1.189 21 L CA 0.507 55.366 54.840 0.032 0.000 0.813 21 L CB 0.821 42.902 42.059 0.036 0.000 1.118 21 L HN 0.457 nan 8.230 nan 0.000 0.471 22 G N 0.022 108.845 108.800 0.038 0.000 2.361 22 G HA2 0.071 4.031 3.960 -0.000 0.000 0.331 22 G HA3 0.071 4.031 3.960 -0.000 0.000 0.331 22 G C -1.425 173.466 174.900 -0.015 0.000 1.324 22 G CA -1.033 44.092 45.100 0.042 0.000 0.984 22 G HN 0.374 nan 8.290 nan 0.000 0.586 23 V N 1.453 121.343 119.914 -0.040 0.000 2.637 23 V HA 0.333 4.453 4.120 -0.000 0.000 0.296 23 V C 0.925 176.861 176.094 -0.264 0.000 1.046 23 V CA 0.239 62.437 62.300 -0.170 0.000 1.066 23 V CB 1.519 33.255 31.823 -0.145 0.000 0.968 23 V HN 0.728 nan 8.190 nan 0.000 0.483 24 K N 3.081 123.309 120.400 -0.286 0.000 2.367 24 K HA 0.295 4.615 4.320 -0.000 0.000 0.195 24 K C 0.338 176.709 176.600 -0.383 0.000 1.060 24 K CA 0.116 56.238 56.287 -0.274 0.000 1.022 24 K CB 0.506 32.927 32.500 -0.133 0.000 0.894 24 K HN 0.379 nan 8.250 nan 0.000 0.540 25 R N 0.252 120.497 120.500 -0.424 0.000 2.574 25 R HA 0.367 4.707 4.340 -0.000 0.000 0.288 25 R C -0.810 175.314 176.300 -0.294 0.000 1.004 25 R CA -0.704 55.205 56.100 -0.320 0.000 0.895 25 R CB 0.670 30.903 30.300 -0.111 0.000 1.191 25 R HN -0.055 nan 8.270 nan 0.000 0.444 26 Y N 0.086 120.443 120.300 0.096 0.000 2.519 26 Y HA 0.280 4.830 4.550 -0.000 0.000 0.324 26 Y C 1.133 177.137 175.900 0.174 0.000 1.214 26 Y CA -0.862 57.288 58.100 0.083 0.000 1.260 26 Y CB 0.904 39.324 38.460 -0.066 0.000 1.311 26 Y HN 0.478 nan 8.280 nan 0.000 0.505 27 E N 0.638 121.048 120.200 0.350 0.000 2.480 27 E HA 0.196 4.546 4.350 -0.000 0.000 0.258 27 E C 0.730 177.442 176.600 0.187 0.000 0.984 27 E CA 1.137 57.734 56.400 0.330 0.000 0.930 27 E CB -0.096 29.782 29.700 0.297 0.000 0.936 27 E HN 0.883 nan 8.360 nan 0.000 0.466 28 G N 3.434 112.328 108.800 0.158 0.000 2.157 28 G HA2 -0.308 3.652 3.960 -0.000 0.000 0.239 28 G HA3 -0.308 3.652 3.960 -0.000 0.000 0.239 28 G C 0.087 175.042 174.900 0.092 0.000 0.982 28 G CA 0.288 45.450 45.100 0.105 0.000 0.650 28 G HN 0.583 nan 8.290 nan 0.000 0.527 29 Q N 0.299 120.162 119.800 0.106 0.000 2.256 29 Q HA 0.576 4.916 4.340 -0.000 0.000 0.257 29 Q C 0.705 176.741 176.000 0.059 0.000 0.936 29 Q CA -0.503 55.349 55.803 0.082 0.000 0.903 29 Q CB 2.119 30.913 28.738 0.093 0.000 1.263 29 Q HN 0.743 nan 8.270 nan 0.000 0.440 30 V N 1.673 121.614 119.914 0.044 0.000 2.649 30 V HA 0.665 4.785 4.120 -0.000 0.000 0.292 30 V C 0.015 176.125 176.094 0.026 0.000 1.055 30 V CA -0.469 61.851 62.300 0.033 0.000 1.023 30 V CB 0.729 32.569 31.823 0.028 0.000 0.992 30 V HN 0.548 nan 8.190 nan 0.000 0.480 31 V N 2.110 122.037 119.914 0.022 0.000 3.160 31 V HA 0.783 4.903 4.120 -0.000 0.000 0.310 31 V C -0.408 175.699 176.094 0.021 0.000 1.181 31 V CA -1.217 61.094 62.300 0.019 0.000 1.047 31 V CB 2.176 34.008 31.823 0.015 0.000 1.068 31 V HN 1.031 nan 8.190 nan 0.000 0.441 32 R N 0.725 121.239 120.500 0.024 0.000 2.873 32 R HA 0.836 5.176 4.340 -0.000 0.000 0.264 32 R C -0.108 176.216 176.300 0.041 0.000 1.026 32 R CA -0.366 55.750 56.100 0.027 0.000 1.002 32 R CB 1.996 32.308 30.300 0.020 0.000 1.174 32 R HN 1.195 nan 8.270 nan 0.000 0.488 33 A N 0.543 123.389 122.820 0.044 0.000 2.546 33 A HA 0.371 4.691 4.320 -0.000 0.000 0.243 33 A C 1.164 178.796 177.584 0.080 0.000 1.063 33 A CA 1.218 53.297 52.037 0.070 0.000 0.757 33 A CB -0.602 18.432 19.000 0.058 0.000 0.991 33 A HN 0.924 nan 8.150 nan 0.000 0.503 34 G N 2.290 111.181 108.800 0.151 0.000 2.279 34 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.223 34 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.223 34 G C 0.317 175.281 174.900 0.107 0.000 1.015 34 G CA 0.152 45.314 45.100 0.103 0.000 0.621 34 G HN 0.923 nan 8.290 nan 0.000 0.506 35 N N 1.571 120.324 118.700 0.089 0.000 2.236 35 N HA 0.296 5.036 4.740 -0.000 0.000 0.274 35 N C 0.566 176.132 175.510 0.095 0.000 1.339 35 N CA 0.814 53.900 53.050 0.061 0.000 0.845 35 N CB 0.367 38.876 38.487 0.035 0.000 1.091 35 N HN 0.986 nan 8.380 nan 0.000 0.489 36 I N 1.233 121.843 120.570 0.066 0.000 2.588 36 I HA 0.104 4.274 4.170 -0.000 0.000 0.283 36 I C 0.365 176.491 176.117 0.014 0.000 1.119 36 I CA 0.271 61.621 61.300 0.084 0.000 1.419 36 I CB 0.553 38.583 38.000 0.050 0.000 1.394 36 I HN 0.515 nan 8.210 nan 0.000 0.562 37 L N 5.685 126.901 121.223 -0.012 0.000 2.575 37 L HA 0.431 4.771 4.340 -0.000 0.000 0.228 37 L C -0.099 176.691 176.870 -0.134 0.000 1.075 37 L CA 0.059 54.844 54.840 -0.091 0.000 0.867 37 L CB 0.231 42.212 42.059 -0.129 0.000 1.097 37 L HN 0.529 nan 8.230 nan 0.000 0.485 38 V N 0.075 119.933 119.914 -0.093 0.000 2.969 38 V HA 0.435 4.555 4.120 -0.000 0.000 0.304 38 V C -0.970 175.118 176.094 -0.010 0.000 1.192 38 V CA -0.775 61.466 62.300 -0.099 0.000 0.962 38 V CB 2.777 34.490 31.823 -0.184 0.000 1.045 38 V HN 0.039 nan 8.190 nan 0.000 0.428 39 R N 4.064 124.568 120.500 0.007 0.000 2.360 39 R HA 0.612 4.952 4.340 -0.000 0.000 0.318 39 R C -0.783 175.556 176.300 0.065 0.000 0.950 39 R CA -0.391 55.736 56.100 0.046 0.000 0.837 39 R CB 2.070 32.389 30.300 0.032 0.000 1.165 39 R HN 0.962 nan 8.270 nan 0.000 0.458 40 Q N 1.023 120.878 119.800 0.092 0.000 2.501 40 Q HA 0.493 4.833 4.340 -0.000 0.000 0.288 40 Q C -0.233 175.789 176.000 0.036 0.000 1.051 40 Q CA -1.008 54.839 55.803 0.073 0.000 0.788 40 Q CB 1.788 30.587 28.738 0.102 0.000 1.469 40 Q HN 0.083 nan 8.270 nan 0.000 0.416 41 R N 0.808 121.278 120.500 -0.049 0.000 2.064 41 R HA 0.263 4.603 4.340 -0.000 0.000 0.221 41 R C 1.081 177.113 176.300 -0.447 0.000 1.136 41 R CA 1.849 57.879 56.100 -0.118 0.000 0.980 41 R CB -0.601 29.651 30.300 -0.080 0.000 0.876 41 R HN 0.779 nan 8.270 nan 0.000 0.437 42 G N -1.958 106.550 108.800 -0.486 0.000 2.882 42 G HA2 0.072 4.032 3.960 -0.000 0.000 0.164 42 G HA3 0.072 4.032 3.960 -0.000 0.000 0.164 42 G C -0.536 173.853 174.900 -0.852 0.000 1.429 42 G CA 0.080 44.687 45.100 -0.823 0.000 1.059 42 G HN 0.196 nan 8.290 nan 0.000 0.581 43 T N 0.073 114.349 114.554 -0.464 0.000 3.213 43 T HA 0.256 4.606 4.350 -0.000 0.000 0.240 43 T C 1.648 176.276 174.700 -0.121 0.000 1.033 43 T CA -0.276 61.744 62.100 -0.134 0.000 1.087 43 T CB -0.531 68.359 68.868 0.037 0.000 1.119 43 T HN 0.394 nan 8.240 nan 0.000 0.571 44 R N 0.520 120.951 120.500 -0.115 0.000 2.200 44 R HA 0.025 4.365 4.340 -0.000 0.000 0.234 44 R C -0.348 175.741 176.300 -0.351 0.000 1.127 44 R CA 1.073 57.070 56.100 -0.170 0.000 0.989 44 R CB 0.077 30.350 30.300 -0.046 0.000 0.869 44 R HN 0.397 nan 8.270 nan 0.000 0.459 45 F N -0.348 119.542 119.950 -0.101 0.000 2.578 45 F HA 0.365 4.892 4.527 -0.000 0.000 0.311 45 F C -0.321 175.354 175.800 -0.209 0.000 1.094 45 F CA -1.045 56.864 58.000 -0.153 0.000 0.923 45 F CB 1.871 40.812 39.000 -0.099 0.000 1.230 45 F HN -0.413 nan 8.300 nan 0.000 0.450 46 K N 4.009 124.265 120.400 -0.240 0.000 2.159 46 K HA 0.406 4.726 4.320 -0.000 0.000 0.266 46 K C -2.685 173.809 176.600 -0.176 0.000 0.975 46 K CA -1.900 54.196 56.287 -0.319 0.000 0.865 46 K CB 1.440 33.469 32.500 -0.785 0.000 1.087 46 K HN 0.201 nan 8.250 nan 0.000 0.446 47 P HA -0.021 nan 4.420 nan 0.000 0.267 47 P C -0.368 177.012 177.300 0.134 0.000 1.205 47 P CA 0.116 63.206 63.100 -0.015 0.000 0.765 47 P CB 1.176 32.846 31.700 -0.051 0.000 0.828 48 G N 3.653 112.510 108.800 0.095 0.000 3.019 48 G HA2 0.268 4.228 3.960 -0.000 0.000 0.152 48 G HA3 0.268 4.228 3.960 -0.000 0.000 0.152 48 G C -0.616 174.445 174.900 0.268 0.000 1.320 48 G CA -0.746 44.532 45.100 0.297 0.000 1.013 48 G HN 0.351 nan 8.290 nan 0.000 0.593 49 K N 1.781 122.439 120.400 0.431 0.000 2.382 49 K HA 0.099 4.419 4.320 -0.000 0.000 0.286 49 K C -0.477 176.155 176.600 0.053 0.000 1.062 49 K CA 0.179 56.521 56.287 0.091 0.000 1.000 49 K CB 0.052 32.504 32.500 -0.080 0.000 0.954 49 K HN 0.434 nan 8.250 nan 0.000 0.470 50 N N 0.483 119.183 118.700 -0.000 0.000 2.780 50 N HA -0.152 4.588 4.740 -0.000 0.000 0.247 50 N C -1.368 174.090 175.510 -0.088 0.000 1.076 50 N CA 0.549 53.578 53.050 -0.035 0.000 0.688 50 N CB -1.093 37.384 38.487 -0.018 0.000 0.957 50 N HN 0.196 nan 8.380 nan 0.000 0.551 51 V N -0.573 119.258 119.914 -0.138 0.000 2.686 51 V HA 0.812 4.932 4.120 -0.000 0.000 0.306 51 V C 0.817 176.665 176.094 -0.410 0.000 1.065 51 V CA -0.433 61.703 62.300 -0.273 0.000 0.894 51 V CB 2.210 33.917 31.823 -0.192 0.000 1.004 51 V HN 0.349 nan 8.190 nan 0.000 0.424 52 G N 3.006 111.266 108.800 -0.900 0.000 2.552 52 G HA2 0.781 4.741 3.960 -0.000 0.000 0.324 52 G HA3 0.781 4.741 3.960 -0.000 0.000 0.324 52 G C -0.980 173.521 174.900 -0.664 0.000 1.217 52 G CA -0.697 43.831 45.100 -0.953 0.000 0.989 52 G HN 0.643 nan 8.290 nan 0.000 0.490 53 M N 1.173 120.692 119.600 -0.135 0.000 2.183 53 M HA 0.472 4.952 4.480 -0.000 0.000 0.277 53 M C 0.251 176.646 176.300 0.158 0.000 0.995 53 M CA -0.498 54.839 55.300 0.060 0.000 0.969 53 M CB 1.357 33.957 32.600 -0.000 0.000 1.659 53 M HN 0.750 nan 8.290 nan 0.000 0.462 54 G N 2.955 111.885 108.800 0.217 0.000 2.588 54 G HA2 0.288 4.248 3.960 -0.000 0.000 0.278 54 G HA3 0.288 4.248 3.960 -0.000 0.000 0.278 54 G C 0.406 175.267 174.900 -0.065 0.000 1.307 54 G CA -0.556 44.596 45.100 0.086 0.000 1.016 54 G HN 0.925 nan 8.290 nan 0.000 0.503 55 R N -0.105 120.344 120.500 -0.084 0.000 2.103 55 R HA -0.122 4.218 4.340 -0.000 0.000 0.242 55 R C 1.344 177.517 176.300 -0.210 0.000 1.142 55 R CA 1.689 57.697 56.100 -0.152 0.000 0.960 55 R CB -0.210 30.043 30.300 -0.080 0.000 0.858 55 R HN 0.671 nan 8.270 nan 0.000 0.439 56 D N -0.343 120.026 120.400 -0.052 0.000 2.413 56 D HA -0.037 4.603 4.640 -0.000 0.000 0.237 56 D C -0.091 176.392 176.300 0.305 0.000 1.171 56 D CA -0.266 53.804 54.000 0.117 0.000 0.839 56 D CB -0.476 40.396 40.800 0.120 0.000 0.950 56 D HN 0.250 nan 8.370 nan 0.000 0.499 57 F N -1.240 118.737 119.950 0.044 0.000 2.825 57 F HA -0.268 4.259 4.527 -0.000 0.000 0.358 57 F C 0.638 176.472 175.800 0.057 0.000 0.639 57 F CA 0.830 58.857 58.000 0.045 0.000 1.153 57 F CB -2.527 36.493 39.000 0.035 0.000 1.610 57 F HN -0.079 nan 8.300 nan 0.000 0.305 58 T N 3.172 117.845 114.554 0.198 0.000 2.946 58 T HA 0.374 4.724 4.350 -0.000 0.000 0.311 58 T C 0.424 175.236 174.700 0.186 0.000 1.063 58 T CA 0.071 62.271 62.100 0.167 0.000 1.139 58 T CB 0.718 69.668 68.868 0.137 0.000 0.994 58 T HN 0.139 nan 8.240 nan 0.000 0.547 59 L N 4.427 125.724 121.223 0.123 0.000 2.322 59 L HA 0.671 5.011 4.340 -0.000 0.000 0.281 59 L C -0.464 176.457 176.870 0.084 0.000 1.014 59 L CA -0.967 53.892 54.840 0.031 0.000 0.815 59 L CB 0.886 42.904 42.059 -0.070 0.000 1.247 59 L HN 0.689 nan 8.230 nan 0.000 0.421 60 F N 1.109 121.037 119.950 -0.038 0.000 2.588 60 F HA 0.879 5.406 4.527 -0.000 0.000 0.314 60 F C -0.029 175.751 175.800 -0.034 0.000 1.069 60 F CA -1.223 56.753 58.000 -0.039 0.000 0.931 60 F CB 1.165 40.148 39.000 -0.028 0.000 1.260 60 F HN 0.432 nan 8.300 nan 0.000 0.465 61 A N 2.635 125.500 122.820 0.075 0.000 2.462 61 A HA 0.459 4.779 4.320 -0.000 0.000 0.243 61 A C 0.327 177.958 177.584 0.078 0.000 1.076 61 A CA -0.417 51.624 52.037 0.007 0.000 0.773 61 A CB 0.249 19.270 19.000 0.035 0.000 1.010 61 A HN 1.030 nan 8.150 nan 0.000 0.493 62 L N 2.020 123.239 121.223 -0.007 0.000 2.515 62 L HA 0.162 4.502 4.340 -0.000 0.000 0.223 62 L C 0.558 177.458 176.870 0.050 0.000 1.079 62 L CA 0.430 55.296 54.840 0.044 0.000 0.857 62 L CB 0.141 42.184 42.059 -0.027 0.000 1.050 62 L HN 0.728 nan 8.230 nan 0.000 0.476 63 V N -5.016 114.915 119.914 0.028 0.000 3.156 63 V HA 0.524 4.644 4.120 -0.000 0.000 0.311 63 V C -1.463 174.645 176.094 0.025 0.000 1.208 63 V CA -0.987 61.328 62.300 0.025 0.000 1.063 63 V CB 2.028 33.859 31.823 0.013 0.000 1.098 63 V HN -0.146 nan 8.190 nan 0.000 0.452 64 D N 1.115 121.528 120.400 0.021 0.000 2.396 64 D HA 0.741 5.381 4.640 -0.000 0.000 0.225 64 D C 0.289 176.599 176.300 0.017 0.000 1.121 64 D CA 1.007 55.019 54.000 0.020 0.000 0.853 64 D CB 0.988 41.799 40.800 0.018 0.000 1.043 64 D HN 1.156 nan 8.370 nan 0.000 0.500 65 G N 0.056 108.867 108.800 0.018 0.000 2.706 65 G HA2 0.478 4.438 3.960 -0.000 0.000 0.307 65 G HA3 0.478 4.438 3.960 -0.000 0.000 0.307 65 G C -1.428 173.487 174.900 0.025 0.000 1.307 65 G CA -0.519 44.593 45.100 0.019 0.000 0.790 65 G HN 0.248 nan 8.290 nan 0.000 0.503 66 V N 0.949 120.882 119.914 0.031 0.000 2.370 66 V HA 0.380 4.500 4.120 -0.000 0.000 0.283 66 V C 0.522 176.649 176.094 0.054 0.000 1.023 66 V CA -0.594 61.732 62.300 0.044 0.000 0.857 66 V CB 1.195 33.047 31.823 0.048 0.000 0.985 66 V HN 0.563 nan 8.190 nan 0.000 0.443 67 V N 5.900 125.850 119.914 0.059 0.000 2.814 67 V HA 0.089 4.209 4.120 -0.000 0.000 0.307 67 V C 0.414 176.583 176.094 0.126 0.000 1.089 67 V CA 0.324 62.661 62.300 0.062 0.000 1.212 67 V CB 0.375 32.247 31.823 0.082 0.000 0.912 67 V HN 1.093 nan 8.190 nan 0.000 0.497 68 E N 3.627 123.887 120.200 0.099 0.000 2.331 68 E HA 0.619 4.969 4.350 -0.000 0.000 0.275 68 E C -1.783 174.893 176.600 0.126 0.000 0.895 68 E CA -0.836 55.678 56.400 0.190 0.000 0.753 68 E CB 1.755 31.555 29.700 0.167 0.000 1.216 68 E HN 0.293 nan 8.360 nan 0.000 0.434 69 F N 1.168 121.180 119.950 0.104 0.000 2.450 69 F HA 0.383 4.910 4.527 -0.000 0.000 0.332 69 F C 0.032 175.919 175.800 0.145 0.000 1.093 69 F CA -0.463 57.601 58.000 0.107 0.000 1.003 69 F CB 2.299 41.371 39.000 0.122 0.000 1.151 69 F HN 0.492 nan 8.300 nan 0.000 0.474 70 Q N 3.052 123.014 119.800 0.269 0.000 2.274 70 Q HA 0.209 4.549 4.340 -0.000 0.000 0.268 70 Q C -1.971 174.192 176.000 0.273 0.000 1.015 70 Q CA -0.731 55.234 55.803 0.270 0.000 0.775 70 Q CB 1.868 30.798 28.738 0.320 0.000 1.256 70 Q HN 0.602 nan 8.270 nan 0.000 0.442 71 D N 3.761 124.294 120.400 0.221 0.000 2.317 71 D HA 0.218 4.858 4.640 -0.000 0.000 0.234 71 D C -0.717 175.676 176.300 0.156 0.000 1.112 71 D CA -0.214 53.889 54.000 0.172 0.000 0.840 71 D CB 0.725 41.599 40.800 0.123 0.000 1.078 71 D HN 0.538 nan 8.370 nan 0.000 0.486 72 R N 3.148 123.759 120.500 0.185 0.000 3.463 72 R HA 0.348 4.688 4.340 -0.000 0.000 0.303 72 R C 1.315 177.679 176.300 0.107 0.000 1.370 72 R CA -0.459 55.733 56.100 0.153 0.000 1.524 72 R CB 0.757 31.178 30.300 0.202 0.000 1.389 72 R HN 0.666 nan 8.270 nan 0.000 0.640 73 G N 2.199 111.040 108.800 0.069 0.000 2.685 73 G HA2 -0.423 3.537 3.960 -0.000 0.000 0.357 73 G HA3 -0.423 3.537 3.960 -0.000 0.000 0.357 73 G C 1.068 175.988 174.900 0.034 0.000 1.272 73 G CA 0.338 45.463 45.100 0.042 0.000 0.972 73 G HN 0.447 nan 8.290 nan 0.000 0.550 74 R N 0.226 120.744 120.500 0.030 0.000 2.241 74 R HA 0.080 4.420 4.340 -0.000 0.000 0.224 74 R C 2.621 178.943 176.300 0.037 0.000 1.101 74 R CA 1.083 57.197 56.100 0.023 0.000 0.995 74 R CB -0.620 29.692 30.300 0.020 0.000 0.870 74 R HN 0.578 nan 8.270 nan 0.000 0.463 75 L N -0.736 120.530 121.223 0.072 0.000 2.375 75 L HA 0.125 4.465 4.340 -0.000 0.000 0.215 75 L C 1.081 178.032 176.870 0.136 0.000 1.108 75 L CA 0.565 55.479 54.840 0.124 0.000 0.830 75 L CB -0.175 41.986 42.059 0.169 0.000 0.959 75 L HN 0.330 nan 8.230 nan 0.000 0.457 76 G N 0.396 109.243 108.800 0.079 0.000 2.373 76 G HA2 -0.094 3.866 3.960 -0.000 0.000 0.634 76 G HA3 -0.094 3.866 3.960 -0.000 0.000 0.634 76 G C -0.976 173.896 174.900 -0.047 0.000 1.267 76 G CA -0.964 44.101 45.100 -0.058 0.000 1.008 76 G HN 0.083 nan 8.290 nan 0.000 0.497 77 R N -0.472 119.880 120.500 -0.247 0.000 2.393 77 R HA 0.626 4.966 4.340 -0.000 0.000 0.310 77 R C -1.249 174.900 176.300 -0.251 0.000 0.968 77 R CA -0.523 55.498 56.100 -0.131 0.000 0.867 77 R CB 1.415 31.559 30.300 -0.260 0.000 1.124 77 R HN 0.470 nan 8.270 nan 0.000 0.450 78 Y N 0.461 120.760 120.300 -0.002 0.000 2.485 78 Y HA 0.420 4.970 4.550 -0.000 0.000 0.345 78 Y C -0.109 175.523 175.900 -0.445 0.000 0.998 78 Y CA -0.972 57.005 58.100 -0.203 0.000 1.059 78 Y CB 2.115 40.377 38.460 -0.329 0.000 1.234 78 Y HN 0.173 nan 8.280 nan 0.000 0.461 79 V N 4.008 123.658 119.914 -0.441 0.000 2.409 79 V HA 0.382 4.502 4.120 -0.000 0.000 0.291 79 V C -0.496 175.279 176.094 -0.531 0.000 1.020 79 V CA -0.770 61.129 62.300 -0.667 0.000 0.848 79 V CB 0.732 32.160 31.823 -0.658 0.000 0.990 79 V HN 0.742 nan 8.190 nan 0.000 0.430 80 H N 2.885 121.859 119.070 -0.160 0.000 2.710 80 H HA 0.714 5.270 4.556 -0.000 0.000 0.361 80 H C -0.961 174.312 175.328 -0.092 0.000 1.175 80 H CA -0.790 55.206 56.048 -0.087 0.000 1.206 80 H CB 2.518 32.254 29.762 -0.043 0.000 1.750 80 H HN 0.369 nan 8.280 nan 0.000 0.553 81 V N 2.138 122.097 119.914 0.074 0.000 2.357 81 V HA 0.217 4.337 4.120 -0.000 0.000 0.281 81 V C 0.356 176.468 176.094 0.030 0.000 1.015 81 V CA -0.802 61.513 62.300 0.025 0.000 0.827 81 V CB 1.412 33.230 31.823 -0.008 0.000 1.018 81 V HN 0.568 nan 8.190 nan 0.000 0.432 82 R N 6.070 126.591 120.500 0.035 0.000 2.234 82 R HA 0.411 4.751 4.340 -0.000 0.000 0.324 82 R C -2.556 173.753 176.300 0.015 0.000 1.054 82 R CA -1.344 54.767 56.100 0.019 0.000 0.912 82 R CB 1.417 31.732 30.300 0.025 0.000 1.030 82 R HN 0.373 nan 8.270 nan 0.000 0.455 83 P HA 0.034 nan 4.420 nan 0.000 0.277 83 P C -0.244 177.061 177.300 0.009 0.000 1.276 83 P CA -0.417 62.688 63.100 0.008 0.000 0.788 83 P CB 0.523 32.225 31.700 0.003 0.000 1.114 84 L N -0.730 120.499 121.223 0.009 0.000 2.777 84 L HA 0.209 4.549 4.340 -0.000 0.000 0.244 84 L C 0.992 177.865 176.870 0.006 0.000 1.235 84 L CA 0.383 55.229 54.840 0.009 0.000 1.062 84 L CB -1.828 40.237 42.059 0.010 0.000 1.340 84 L HN 0.262 nan 8.230 nan 0.000 0.439 85 A N 0.000 122.822 122.820 0.003 0.000 2.254 85 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 85 A CA 0.000 52.037 52.037 -0.001 0.000 0.836 85 A CB 0.000 18.998 19.000 -0.004 0.000 0.831 85 A HN 0.000 nan 8.150 nan 0.000 0.486