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 2pzz_1_D DATA FIRST_RESID 2 DATA SEQUENCE LEVIIKAKVK PTEDKYKVKK AILNIFPKAK LTFIEKDNEF GEWEGKTKSV DATA SEQUENCE EKLKELLRSQ SILDAARXVL EKGXTENATK FYLNKQAAYV GAVNFDXXXX DATA SEQUENCE GGIFVKILXX XXXXXXXIIK DIAP 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 L HA 0.000 nan 4.340 nan 0.000 0.249 2 L C 0.000 176.868 176.870 -0.004 0.000 1.165 2 L CA 0.000 54.843 54.840 0.006 0.000 0.813 2 L CB 0.000 42.069 42.059 0.016 0.000 0.961 3 E N 3.833 124.022 120.200 -0.018 0.000 2.290 3 E HA 0.612 4.962 4.350 -0.000 0.000 0.274 3 E C -1.862 174.691 176.600 -0.078 0.000 0.889 3 E CA -0.705 55.671 56.400 -0.039 0.000 0.760 3 E CB 2.546 32.227 29.700 -0.033 0.000 1.206 3 E HN 0.394 nan 8.360 nan 0.000 0.419 4 V N 5.479 125.316 119.914 -0.129 0.000 2.370 4 V HA 0.340 4.460 4.120 -0.000 0.000 0.279 4 V C -0.041 175.893 176.094 -0.267 0.000 1.029 4 V CA -0.758 61.397 62.300 -0.242 0.000 0.870 4 V CB 0.932 32.518 31.823 -0.395 0.000 0.984 4 V HN 0.627 nan 8.190 nan 0.000 0.451 5 I N 6.250 126.670 120.570 -0.249 0.000 2.353 5 I HA 0.497 4.667 4.170 -0.000 0.000 0.293 5 I C -0.036 175.931 176.117 -0.249 0.000 0.992 5 I CA -0.366 60.829 61.300 -0.175 0.000 1.268 5 I CB 1.397 39.356 38.000 -0.067 0.000 1.387 5 I HN 0.455 nan 8.210 nan 0.000 0.478 6 I N 6.724 127.201 120.570 -0.156 0.000 2.498 6 I HA 0.421 4.591 4.170 -0.000 0.000 0.290 6 I C -0.365 175.798 176.117 0.077 0.000 1.032 6 I CA -0.773 60.455 61.300 -0.120 0.000 1.073 6 I CB 1.889 39.789 38.000 -0.167 0.000 1.251 6 I HN 0.351 nan 8.210 nan 0.000 0.426 7 K N 5.087 125.596 120.400 0.181 0.000 2.501 7 K HA 0.873 5.193 4.320 -0.000 0.000 0.252 7 K C -1.445 175.304 176.600 0.248 0.000 0.934 7 K CA -0.817 55.607 56.287 0.228 0.000 0.797 7 K CB 2.896 35.526 32.500 0.217 0.000 1.270 7 K HN 0.703 nan 8.250 nan 0.000 0.431 8 A N 2.517 125.494 122.820 0.261 0.000 2.480 8 A HA 0.406 4.726 4.320 -0.000 0.000 0.289 8 A C -0.704 177.049 177.584 0.282 0.000 1.044 8 A CA -0.968 51.234 52.037 0.275 0.000 0.761 8 A CB 0.990 20.160 19.000 0.283 0.000 1.289 8 A HN 0.695 nan 8.150 nan 0.000 0.401 9 K N 0.979 121.507 120.400 0.213 0.000 2.102 9 K HA 0.751 5.071 4.320 -0.000 0.000 0.244 9 K C -0.698 176.025 176.600 0.204 0.000 1.021 9 K CA -0.594 55.799 56.287 0.178 0.000 0.913 9 K CB 1.166 33.754 32.500 0.146 0.000 1.062 9 K HN 0.269 nan 8.250 nan 0.000 0.485 10 V N 1.643 121.662 119.914 0.175 0.000 2.531 10 V HA 0.259 4.378 4.120 -0.000 0.000 0.301 10 V C -0.433 175.660 176.094 -0.001 0.000 1.034 10 V CA -1.076 61.304 62.300 0.133 0.000 0.865 10 V CB 1.642 33.584 31.823 0.199 0.000 0.995 10 V HN 0.662 nan 8.190 nan 0.000 0.424 11 K N 4.524 124.864 120.400 -0.101 0.000 2.090 11 K HA 0.447 4.767 4.320 -0.000 0.000 0.249 11 K C -1.799 174.564 176.600 -0.395 0.000 0.995 11 K CA -2.222 53.860 56.287 -0.342 0.000 0.914 11 K CB 1.492 33.873 32.500 -0.200 0.000 1.057 11 K HN 0.192 nan 8.250 nan 0.000 0.462 12 P HA -0.150 nan 4.420 nan 0.000 0.217 12 P C 0.912 178.093 177.300 -0.198 0.000 1.148 12 P CA 1.611 64.482 63.100 -0.382 0.000 0.828 12 P CB 0.190 31.651 31.700 -0.398 0.000 0.783 13 T N -4.935 109.517 114.554 -0.170 0.000 3.081 13 T HA 0.088 4.438 4.350 -0.000 0.000 0.255 13 T C 0.680 175.326 174.700 -0.089 0.000 1.113 13 T CA 0.100 62.137 62.100 -0.104 0.000 1.082 13 T CB -0.386 68.434 68.868 -0.081 0.000 0.939 13 T HN 0.137 nan 8.240 nan 0.000 0.506 14 E N 1.616 121.757 120.200 -0.098 0.000 2.345 14 E HA 0.260 4.610 4.350 -0.000 0.000 0.259 14 E C -0.794 175.769 176.600 -0.062 0.000 1.117 14 E CA -0.641 55.717 56.400 -0.070 0.000 0.913 14 E CB 0.556 30.229 29.700 -0.045 0.000 1.057 14 E HN 0.188 nan 8.360 nan 0.000 0.432 15 D N 1.295 121.669 120.400 -0.044 0.000 2.392 15 D HA 0.018 4.658 4.640 -0.000 0.000 0.228 15 D C 0.721 177.009 176.300 -0.019 0.000 1.074 15 D CA -0.249 53.733 54.000 -0.030 0.000 0.838 15 D CB 0.926 41.731 40.800 0.009 0.000 1.067 15 D HN 0.485 nan 8.370 nan 0.000 0.511 16 K N 3.022 123.346 120.400 -0.126 0.000 2.160 16 K HA -0.231 4.089 4.320 -0.000 0.000 0.206 16 K C 0.914 177.564 176.600 0.084 0.000 1.047 16 K CA 1.285 57.527 56.287 -0.074 0.000 0.930 16 K CB -0.308 31.807 32.500 -0.642 0.000 0.720 16 K HN 0.333 nan 8.250 nan 0.000 0.450 17 Y N 1.686 122.082 120.300 0.159 0.000 2.373 17 Y HA 0.030 4.580 4.550 -0.000 0.000 0.293 17 Y C 2.059 177.999 175.900 0.066 0.000 1.129 17 Y CA 0.680 58.845 58.100 0.108 0.000 1.226 17 Y CB -0.058 38.441 38.460 0.064 0.000 1.000 17 Y HN 0.047 nan 8.280 nan 0.000 0.549 18 K N -0.558 119.967 120.400 0.209 0.000 2.103 18 K HA -0.081 4.239 4.320 -0.000 0.000 0.204 18 K C 1.984 178.702 176.600 0.197 0.000 1.052 18 K CA 1.251 57.679 56.287 0.235 0.000 0.945 18 K CB -0.285 32.245 32.500 0.050 0.000 0.722 18 K HN 0.102 nan 8.250 nan 0.000 0.443 19 V N 1.881 121.868 119.914 0.123 0.000 2.427 19 V HA -0.227 3.893 4.120 -0.000 0.000 0.248 19 V C 2.302 178.330 176.094 -0.109 0.000 1.051 19 V CA 1.535 63.894 62.300 0.098 0.000 1.048 19 V CB -0.346 31.624 31.823 0.244 0.000 0.666 19 V HN 0.306 nan 8.190 nan 0.000 0.456 20 K N 0.511 120.709 120.400 -0.336 0.000 2.057 20 K HA -0.237 4.083 4.320 -0.000 0.000 0.207 20 K C 2.312 178.742 176.600 -0.283 0.000 1.049 20 K CA 1.768 57.624 56.287 -0.717 0.000 0.931 20 K CB -0.133 31.843 32.500 -0.872 0.000 0.714 20 K HN 0.388 nan 8.250 nan 0.000 0.440 21 K N 0.194 120.540 120.400 -0.089 0.000 2.097 21 K HA -0.125 4.195 4.320 -0.000 0.000 0.206 21 K C 1.932 178.507 176.600 -0.042 0.000 1.049 21 K CA 1.152 57.409 56.287 -0.050 0.000 0.933 21 K CB -0.139 32.364 32.500 0.004 0.000 0.717 21 K HN 0.194 nan 8.250 nan 0.000 0.442 22 A N 1.553 124.407 122.820 0.056 0.000 1.883 22 A HA -0.168 4.152 4.320 -0.000 0.000 0.217 22 A C 2.086 179.677 177.584 0.012 0.000 1.186 22 A CA 1.673 53.756 52.037 0.076 0.000 0.624 22 A CB -0.625 18.466 19.000 0.152 0.000 0.822 22 A HN 0.352 nan 8.150 nan 0.000 0.444 23 I N -0.288 120.279 120.570 -0.004 0.000 2.179 23 I HA -0.272 3.898 4.170 -0.000 0.000 0.242 23 I C 2.333 178.476 176.117 0.043 0.000 1.088 23 I CA 1.271 62.599 61.300 0.046 0.000 1.357 23 I CB -0.402 37.594 38.000 -0.008 0.000 1.051 23 I HN 0.289 nan 8.210 nan 0.000 0.409 24 L N 0.473 121.677 121.223 -0.032 0.000 2.191 24 L HA -0.200 4.140 4.340 -0.000 0.000 0.212 24 L C 2.134 178.968 176.870 -0.061 0.000 1.103 24 L CA 0.959 55.780 54.840 -0.031 0.000 0.769 24 L CB -0.814 41.206 42.059 -0.066 0.000 0.908 24 L HN 0.328 nan 8.230 nan 0.000 0.438 25 N N 0.275 118.919 118.700 -0.092 0.000 2.289 25 N HA -0.143 4.597 4.740 -0.000 0.000 0.184 25 N C 1.561 176.969 175.510 -0.170 0.000 1.016 25 N CA 1.355 54.330 53.050 -0.125 0.000 0.872 25 N CB -0.042 38.364 38.487 -0.136 0.000 0.973 25 N HN 0.300 nan 8.380 nan 0.000 0.433 26 I N -1.795 118.633 120.570 -0.237 0.000 3.526 26 I HA 0.094 4.264 4.170 -0.000 0.000 0.294 26 I C -0.331 175.338 176.117 -0.747 0.000 1.229 26 I CA 0.421 61.416 61.300 -0.507 0.000 1.408 26 I CB 0.215 37.818 38.000 -0.663 0.000 1.127 26 I HN -0.158 nan 8.210 nan 0.000 0.439 27 F N 0.985 120.919 119.950 -0.026 0.000 2.622 27 F HA 0.384 4.911 4.527 -0.000 0.000 0.338 27 F C -1.855 173.927 175.800 -0.031 0.000 1.334 27 F CA -2.298 55.689 58.000 -0.021 0.000 1.179 27 F CB 0.361 39.349 39.000 -0.021 0.000 1.471 27 F HN -0.117 nan 8.300 nan 0.000 0.576 28 P HA -0.171 nan 4.420 nan 0.000 0.218 28 P C 1.107 178.433 177.300 0.044 0.000 1.148 28 P CA 1.326 64.444 63.100 0.030 0.000 0.822 28 P CB 0.322 32.021 31.700 -0.003 0.000 0.784 29 K N -0.863 119.580 120.400 0.071 0.000 2.404 29 K HA 0.280 4.600 4.320 -0.000 0.000 0.194 29 K C 0.700 177.332 176.600 0.053 0.000 1.023 29 K CA -0.203 56.116 56.287 0.054 0.000 1.094 29 K CB -0.655 31.877 32.500 0.053 0.000 0.841 29 K HN 0.047 nan 8.250 nan 0.000 0.523 30 A N 1.433 124.296 122.820 0.072 0.000 2.462 30 A HA 0.161 4.481 4.320 -0.000 0.000 0.243 30 A C -0.436 177.169 177.584 0.034 0.000 1.076 30 A CA -0.011 52.053 52.037 0.045 0.000 0.773 30 A CB 0.115 19.151 19.000 0.060 0.000 1.010 30 A HN 0.184 nan 8.150 nan 0.000 0.493 31 K N 2.574 122.994 120.400 0.033 0.000 2.334 31 K HA 0.512 4.832 4.320 -0.000 0.000 0.265 31 K C -1.191 175.457 176.600 0.080 0.000 1.039 31 K CA 0.082 56.400 56.287 0.052 0.000 0.920 31 K CB 1.059 33.586 32.500 0.045 0.000 1.160 31 K HN 0.609 nan 8.250 nan 0.000 0.451 32 L N 2.103 123.396 121.223 0.116 0.000 2.334 32 L HA 0.532 4.872 4.340 -0.000 0.000 0.276 32 L C 0.244 177.328 176.870 0.358 0.000 1.014 32 L CA -0.951 54.020 54.840 0.217 0.000 0.815 32 L CB 1.806 43.967 42.059 0.169 0.000 1.268 32 L HN 0.590 nan 8.230 nan 0.000 0.428 33 T N -1.231 113.557 114.554 0.389 0.000 2.824 33 T HA 0.520 4.870 4.350 -0.000 0.000 0.282 33 T C -0.808 174.073 174.700 0.301 0.000 0.993 33 T CA -0.512 61.785 62.100 0.328 0.000 0.967 33 T CB 1.555 70.516 68.868 0.156 0.000 0.960 33 T HN 0.282 nan 8.240 nan 0.000 0.441 34 F N 4.807 124.688 119.950 -0.115 0.000 2.394 34 F HA 0.643 5.170 4.527 0.000 0.000 0.340 34 F C -0.024 175.566 175.800 -0.351 0.000 1.105 34 F CA -1.874 55.722 58.000 -0.673 0.000 1.124 34 F CB 0.787 38.997 39.000 -1.316 0.000 1.145 34 F HN 0.721 nan 8.300 nan 0.000 0.505 35 I N 3.266 123.161 120.570 -1.125 0.000 2.359 35 I HA 0.465 4.635 4.170 -0.000 0.000 0.284 35 I C -0.523 174.964 176.117 -1.049 0.000 1.018 35 I CA -0.629 60.215 61.300 -0.761 0.000 1.173 35 I CB 1.241 38.981 38.000 -0.433 0.000 1.326 35 I HN 0.529 nan 8.210 nan 0.000 0.462 36 E N 6.146 125.964 120.200 -0.637 0.000 2.383 36 E HA 0.335 4.684 4.350 -0.000 0.000 0.264 36 E C -0.663 175.810 176.600 -0.213 0.000 1.050 36 E CA -0.121 56.074 56.400 -0.341 0.000 0.896 36 E CB 1.289 30.969 29.700 -0.033 0.000 0.982 36 E HN 0.620 nan 8.360 nan 0.000 0.424 37 K N 1.399 121.736 120.400 -0.105 0.000 2.399 37 K HA 0.299 4.619 4.320 -0.000 0.000 0.260 37 K C -1.125 175.491 176.600 0.027 0.000 1.049 37 K CA -0.973 55.284 56.287 -0.050 0.000 0.890 37 K CB 1.136 33.611 32.500 -0.042 0.000 1.430 37 K HN 0.373 nan 8.250 nan 0.000 0.459 38 D N 1.625 122.036 120.400 0.018 0.000 2.339 38 D HA 0.093 4.733 4.640 -0.000 0.000 0.245 38 D C -0.185 176.204 176.300 0.148 0.000 1.115 38 D CA 0.336 54.365 54.000 0.049 0.000 0.917 38 D CB 0.398 41.200 40.800 0.004 0.000 1.192 38 D HN 0.457 nan 8.370 nan 0.000 0.428 39 N N 1.754 120.538 118.700 0.141 0.000 2.756 39 N HA -0.216 4.524 4.740 -0.000 0.000 0.248 39 N C -0.534 175.108 175.510 0.220 0.000 1.062 39 N CA 0.838 54.006 53.050 0.196 0.000 0.696 39 N CB -1.041 37.605 38.487 0.264 0.000 0.946 39 N HN 0.645 nan 8.380 nan 0.000 0.548 40 E N -2.505 117.770 120.200 0.124 0.000 2.805 40 E HA -0.264 4.086 4.350 -0.000 0.000 0.266 40 E C -0.406 176.206 176.600 0.020 0.000 1.092 40 E CA 0.913 57.344 56.400 0.051 0.000 0.781 40 E CB -1.156 28.529 29.700 -0.026 0.000 1.379 40 E HN 0.465 nan 8.360 nan 0.000 0.433 41 F N -0.024 119.934 119.950 0.014 0.000 2.378 41 F HA 0.650 5.177 4.527 0.000 0.000 0.325 41 F C 1.388 177.185 175.800 -0.005 0.000 1.097 41 F CA 0.850 58.853 58.000 0.006 0.000 1.079 41 F CB 1.696 40.683 39.000 -0.023 0.000 1.240 41 F HN -0.013 nan 8.300 nan 0.000 0.519 42 G N 0.808 109.708 108.800 0.166 0.000 2.548 42 G HA2 0.514 4.474 3.960 -0.000 0.000 0.301 42 G HA3 0.514 4.474 3.960 -0.000 0.000 0.301 42 G C -2.129 172.671 174.900 -0.167 0.000 1.349 42 G CA -0.673 44.350 45.100 -0.128 0.000 0.792 42 G HN 0.567 nan 8.290 nan 0.000 0.481 43 E N -0.970 118.912 120.200 -0.529 0.000 2.354 43 E HA 0.386 4.736 4.350 -0.000 0.000 0.283 43 E C -1.832 174.593 176.600 -0.292 0.000 0.938 43 E CA -0.724 55.542 56.400 -0.223 0.000 0.777 43 E CB 1.996 31.615 29.700 -0.135 0.000 1.222 43 E HN 0.458 nan 8.360 nan 0.000 0.423 44 W N 2.234 123.595 121.300 0.101 0.000 2.438 44 W HA 0.412 5.072 4.660 -0.000 0.000 0.324 44 W C 0.092 176.654 176.519 0.072 0.000 1.119 44 W CA -0.325 57.109 57.345 0.148 0.000 1.221 44 W CB 1.391 30.971 29.460 0.199 0.000 1.253 44 W HN 0.294 nan 8.180 nan 0.000 0.555 45 E N 1.475 121.876 120.200 0.335 0.000 2.293 45 E HA 0.725 5.075 4.350 -0.000 0.000 0.270 45 E C -0.215 176.496 176.600 0.184 0.000 0.879 45 E CA -0.816 55.697 56.400 0.189 0.000 0.756 45 E CB 2.340 32.096 29.700 0.093 0.000 1.208 45 E HN 0.592 nan 8.360 nan 0.000 0.428 46 G N 1.609 110.470 108.800 0.101 0.000 2.623 46 G HA2 0.530 4.490 3.960 -0.000 0.000 0.290 46 G HA3 0.530 4.490 3.960 -0.000 0.000 0.290 46 G C -1.463 173.425 174.900 -0.021 0.000 1.437 46 G CA -0.665 44.470 45.100 0.057 0.000 0.798 46 G HN 0.256 nan 8.290 nan 0.000 0.488 47 K N -0.681 119.700 120.400 -0.032 0.000 2.512 47 K HA 0.818 5.138 4.320 -0.000 0.000 0.263 47 K C -1.308 175.249 176.600 -0.071 0.000 0.966 47 K CA -0.855 55.388 56.287 -0.073 0.000 0.851 47 K CB 2.646 35.122 32.500 -0.039 0.000 1.395 47 K HN 0.670 nan 8.250 nan 0.000 0.440 48 T N -0.234 114.262 114.554 -0.097 0.000 2.830 48 T HA 0.285 4.635 4.350 -0.000 0.000 0.322 48 T C -1.052 173.622 174.700 -0.043 0.000 1.501 48 T CA -0.617 61.451 62.100 -0.052 0.000 1.036 48 T CB 1.157 70.003 68.868 -0.036 0.000 1.379 48 T HN 0.509 nan 8.240 nan 0.000 0.493 49 K N 1.101 121.499 120.400 -0.003 0.000 2.402 49 K HA 0.271 4.590 4.320 -0.000 0.000 0.204 49 K C 0.218 176.837 176.600 0.032 0.000 1.056 49 K CA -0.181 56.109 56.287 0.006 0.000 1.069 49 K CB 1.086 33.591 32.500 0.008 0.000 0.888 49 K HN 0.388 nan 8.250 nan 0.000 0.546 50 S N 1.338 117.072 115.700 0.056 0.000 2.449 50 S HA 0.311 4.781 4.470 -0.000 0.000 0.310 50 S C 0.233 174.928 174.600 0.159 0.000 1.096 50 S CA -0.624 57.628 58.200 0.086 0.000 1.095 50 S CB 1.103 64.347 63.200 0.074 0.000 1.007 50 S HN 0.066 nan 8.310 nan 0.000 0.474 51 V N 2.562 122.561 119.914 0.142 0.000 2.915 51 V HA 0.460 4.580 4.120 -0.000 0.000 0.364 51 V C 1.024 177.174 176.094 0.094 0.000 1.354 51 V CA -0.168 62.245 62.300 0.188 0.000 1.213 51 V CB -0.442 31.503 31.823 0.204 0.000 1.268 51 V HN 0.798 nan 8.190 nan 0.000 0.557 52 E N 0.960 121.197 120.200 0.062 0.000 2.031 52 E HA -0.235 4.115 4.350 -0.000 0.000 0.193 52 E C 1.797 178.394 176.600 -0.006 0.000 0.994 52 E CA 1.712 58.126 56.400 0.024 0.000 0.800 52 E CB 0.010 29.720 29.700 0.018 0.000 0.752 52 E HN 0.514 nan 8.360 nan 0.000 0.447 53 K N 1.006 121.389 120.400 -0.029 0.000 2.032 53 K HA -0.169 4.151 4.320 -0.000 0.000 0.209 53 K C 2.039 178.574 176.600 -0.110 0.000 1.048 53 K CA 0.754 56.993 56.287 -0.081 0.000 0.927 53 K CB -0.539 31.887 32.500 -0.122 0.000 0.712 53 K HN 0.014 nan 8.250 nan 0.000 0.441 54 L N 1.352 122.491 121.223 -0.140 0.000 2.013 54 L HA -0.227 4.113 4.340 -0.000 0.000 0.212 54 L C 1.661 178.507 176.870 -0.041 0.000 1.073 54 L CA 1.949 56.712 54.840 -0.128 0.000 0.753 54 L CB -0.436 41.586 42.059 -0.062 0.000 0.890 54 L HN 0.128 nan 8.230 nan 0.000 0.432 55 K N -0.646 119.750 120.400 -0.006 0.000 2.026 55 K HA -0.238 4.082 4.320 -0.000 0.000 0.208 55 K C 2.092 178.685 176.600 -0.012 0.000 1.048 55 K CA 1.726 58.015 56.287 0.004 0.000 0.929 55 K CB -0.276 32.233 32.500 0.014 0.000 0.713 55 K HN 0.523 nan 8.250 nan 0.000 0.439 56 E N 1.272 121.457 120.200 -0.024 0.000 2.058 56 E HA -0.203 4.147 4.350 -0.000 0.000 0.194 56 E C 2.010 178.589 176.600 -0.036 0.000 0.997 56 E CA 1.043 57.426 56.400 -0.028 0.000 0.801 56 E CB -0.006 29.673 29.700 -0.035 0.000 0.746 56 E HN 0.228 nan 8.360 nan 0.000 0.450 57 L N 0.656 121.847 121.223 -0.053 0.000 2.093 57 L HA -0.168 4.172 4.340 -0.000 0.000 0.208 57 L C 2.615 179.461 176.870 -0.041 0.000 1.085 57 L CA 0.623 55.427 54.840 -0.061 0.000 0.755 57 L CB -0.365 41.635 42.059 -0.098 0.000 0.904 57 L HN 0.262 nan 8.230 nan 0.000 0.435 58 L N -0.489 120.720 121.223 -0.024 0.000 2.083 58 L HA -0.219 4.121 4.340 -0.000 0.000 0.209 58 L C 2.806 179.678 176.870 0.003 0.000 1.083 58 L CA 1.242 56.086 54.840 0.006 0.000 0.752 58 L CB -0.472 41.602 42.059 0.024 0.000 0.899 58 L HN 0.270 nan 8.230 nan 0.000 0.433 59 R N -0.095 120.401 120.500 -0.006 0.000 2.055 59 R HA -0.098 4.242 4.340 -0.000 0.000 0.228 59 R C 2.497 178.791 176.300 -0.010 0.000 1.143 59 R CA 1.550 57.646 56.100 -0.006 0.000 0.945 59 R CB -0.118 30.177 30.300 -0.008 0.000 0.841 59 R HN 0.114 nan 8.270 nan 0.000 0.429 60 S N 0.664 116.354 115.700 -0.017 0.000 2.420 60 S HA -0.180 4.290 4.470 -0.000 0.000 0.237 60 S C 1.580 176.170 174.600 -0.017 0.000 1.023 60 S CA 1.383 59.572 58.200 -0.019 0.000 0.991 60 S CB -0.113 63.070 63.200 -0.028 0.000 0.792 60 S HN 0.452 nan 8.310 nan 0.000 0.488 61 Q N 0.073 119.864 119.800 -0.015 0.000 2.356 61 Q HA 0.243 4.583 4.340 -0.000 0.000 0.205 61 Q C -0.046 175.955 176.000 0.001 0.000 0.901 61 Q CA -0.015 55.782 55.803 -0.011 0.000 0.938 61 Q CB 0.364 29.092 28.738 -0.017 0.000 1.081 61 Q HN 0.337 nan 8.270 nan 0.000 0.517 62 S N 1.041 116.743 115.700 0.003 0.000 3.711 62 S HA -0.147 4.323 4.470 -0.000 0.000 0.374 62 S C 0.315 174.925 174.600 0.017 0.000 0.969 62 S CA 0.783 58.987 58.200 0.007 0.000 1.198 62 S CB -1.831 61.371 63.200 0.004 0.000 0.903 62 S HN 0.617 nan 8.310 nan 0.000 0.493 63 I N -3.501 117.087 120.570 0.029 0.000 3.426 63 I HA 0.320 4.490 4.170 -0.000 0.000 0.329 63 I C 1.076 177.219 176.117 0.044 0.000 1.553 63 I CA -0.575 60.756 61.300 0.052 0.000 1.019 63 I CB -0.085 37.977 38.000 0.103 0.000 1.376 63 I HN 0.214 nan 8.210 nan 0.000 0.525 64 L N 1.808 123.041 121.223 0.016 0.000 2.046 64 L HA -0.178 4.162 4.340 -0.000 0.000 0.208 64 L C 2.509 179.362 176.870 -0.027 0.000 1.077 64 L CA 2.036 56.874 54.840 -0.003 0.000 0.747 64 L CB -0.637 41.418 42.059 -0.006 0.000 0.896 64 L HN 0.537 nan 8.230 nan 0.000 0.432 65 D N 0.625 121.012 120.400 -0.023 0.000 2.097 65 D HA -0.213 4.427 4.640 -0.000 0.000 0.195 65 D C 2.095 178.356 176.300 -0.064 0.000 0.989 65 D CA 1.463 55.441 54.000 -0.037 0.000 0.827 65 D CB -0.195 40.592 40.800 -0.022 0.000 0.966 65 D HN 0.325 nan 8.370 nan 0.000 0.456 66 A N 1.931 124.722 122.820 -0.049 0.000 1.858 66 A HA 0.019 4.339 4.320 -0.000 0.000 0.216 66 A C 2.594 180.030 177.584 -0.246 0.000 1.190 66 A CA 2.710 54.695 52.037 -0.086 0.000 0.617 66 A CB -1.089 17.921 19.000 0.016 0.000 0.827 66 A HN 0.362 nan 8.150 nan 0.000 0.443 67 A N -0.179 122.520 122.820 -0.202 0.000 1.859 67 A HA -0.137 4.183 4.320 -0.000 0.000 0.217 67 A C 1.750 179.113 177.584 -0.368 0.000 1.198 67 A CA 1.228 53.038 52.037 -0.378 0.000 0.629 67 A CB -0.563 18.400 19.000 -0.061 0.000 0.830 67 A HN 0.459 nan 8.150 nan 0.000 0.446 71 L N 0.687 121.705 121.223 -0.341 0.000 2.093 71 L HA -0.046 4.294 4.340 -0.000 0.000 0.208 71 L C 2.326 179.158 176.870 -0.063 0.000 1.085 71 L CA 2.055 56.781 54.840 -0.189 0.000 0.755 71 L CB -0.362 41.579 42.059 -0.196 0.000 0.904 71 L HN 0.491 nan 8.230 nan 0.000 0.435 72 E N -0.047 120.104 120.200 -0.081 0.000 2.216 72 E HA -0.175 4.175 4.350 -0.000 0.000 0.192 72 E C 2.032 178.621 176.600 -0.018 0.000 0.988 72 E CA 0.371 56.748 56.400 -0.038 0.000 0.834 72 E CB 0.104 29.777 29.700 -0.045 0.000 0.772 72 E HN 0.324 nan 8.360 nan 0.000 0.479 73 K N 1.170 121.553 120.400 -0.029 0.000 2.025 73 K HA -0.060 4.259 4.320 -0.000 0.000 0.207 73 K C 1.072 177.694 176.600 0.037 0.000 1.049 73 K CA 1.126 57.413 56.287 -0.001 0.000 0.933 73 K CB -0.079 32.414 32.500 -0.011 0.000 0.714 73 K HN 0.062 nan 8.250 nan 0.000 0.438 77 E N 1.767 121.981 120.200 0.023 0.000 1.983 77 E HA -0.052 4.298 4.350 -0.000 0.000 0.208 77 E C 0.456 177.067 176.600 0.017 0.000 1.006 77 E CA 1.665 58.076 56.400 0.018 0.000 0.872 77 E CB -0.567 29.142 29.700 0.016 0.000 0.806 77 E HN 0.639 nan 8.360 nan 0.000 0.510 78 N N -0.065 118.645 118.700 0.016 0.000 2.806 78 N HA 0.454 5.194 4.740 -0.000 0.000 0.315 78 N C -0.988 174.531 175.510 0.016 0.000 1.738 78 N CA 0.041 53.100 53.050 0.015 0.000 0.993 78 N CB 1.541 40.034 38.487 0.011 0.000 1.324 78 N HN 0.227 nan 8.380 nan 0.000 0.493 79 A N -0.723 122.110 122.820 0.022 0.000 2.549 79 A HA 0.747 5.067 4.320 -0.000 0.000 0.291 79 A C -1.217 176.388 177.584 0.036 0.000 1.034 79 A CA -0.705 51.345 52.037 0.023 0.000 0.655 79 A CB 1.243 20.252 19.000 0.016 0.000 1.299 79 A HN 0.040 nan 8.150 nan 0.000 0.427 80 T N 0.045 114.624 114.554 0.042 0.000 2.916 80 T HA 0.689 5.038 4.350 -0.000 0.000 0.305 80 T C -1.578 173.150 174.700 0.047 0.000 1.119 80 T CA -0.405 61.741 62.100 0.077 0.000 1.008 80 T CB 0.975 69.916 68.868 0.122 0.000 1.129 80 T HN 1.030 nan 8.240 nan 0.000 0.480 81 K N 2.953 123.390 120.400 0.063 0.000 2.422 81 K HA 0.832 5.152 4.320 -0.000 0.000 0.251 81 K C -1.208 175.425 176.600 0.054 0.000 0.933 81 K CA -0.920 55.296 56.287 -0.119 0.000 0.798 81 K CB 1.903 34.386 32.500 -0.029 0.000 1.238 81 K HN 0.559 nan 8.250 nan 0.000 0.428 82 F N -1.503 118.320 119.950 -0.211 0.000 2.831 82 F HA 0.564 5.091 4.527 -0.000 0.000 0.318 82 F C -1.758 173.950 175.800 -0.153 0.000 1.174 82 F CA -1.421 56.575 58.000 -0.007 0.000 0.918 82 F CB 0.947 40.003 39.000 0.094 0.000 1.364 82 F HN 0.405 nan 8.300 nan 0.000 0.475 83 Y N 1.295 121.849 120.300 0.424 0.000 2.446 83 Y HA 0.744 5.294 4.550 -0.000 0.000 0.345 83 Y C -0.650 175.491 175.900 0.402 0.000 0.984 83 Y CA -0.978 57.302 58.100 0.301 0.000 1.058 83 Y CB 2.172 40.786 38.460 0.258 0.000 1.220 83 Y HN 0.480 nan 8.280 nan 0.000 0.455 84 L N 2.470 123.920 121.223 0.379 0.000 2.334 84 L HA 0.405 4.745 4.340 -0.000 0.000 0.273 84 L C -0.171 176.799 176.870 0.168 0.000 1.013 84 L CA -1.034 53.933 54.840 0.211 0.000 0.816 84 L CB 1.451 43.597 42.059 0.147 0.000 1.278 84 L HN 0.641 nan 8.230 nan 0.000 0.431 85 N N 2.183 120.929 118.700 0.077 0.000 2.420 85 N HA -0.023 4.716 4.740 -0.000 0.000 0.262 85 N C 0.623 176.177 175.510 0.072 0.000 1.144 85 N CA 0.218 53.314 53.050 0.077 0.000 0.952 85 N CB 1.255 39.764 38.487 0.038 0.000 1.081 85 N HN 0.611 nan 8.380 nan 0.000 0.480 86 K N 3.029 123.488 120.400 0.098 0.000 2.063 86 K HA -0.152 4.168 4.320 -0.000 0.000 0.208 86 K C 1.344 178.000 176.600 0.092 0.000 1.048 86 K CA 1.423 57.770 56.287 0.100 0.000 0.928 86 K CB 0.245 32.809 32.500 0.107 0.000 0.713 86 K HN 0.551 nan 8.250 nan 0.000 0.442 87 Q N -0.302 119.539 119.800 0.067 0.000 2.172 87 Q HA -0.032 4.308 4.340 -0.000 0.000 0.200 87 Q C 2.054 178.109 176.000 0.093 0.000 0.964 87 Q CA 1.355 57.197 55.803 0.064 0.000 0.855 87 Q CB -0.147 28.608 28.738 0.028 0.000 0.918 87 Q HN 0.424 nan 8.270 nan 0.000 0.444 88 A N 1.249 124.103 122.820 0.056 0.000 1.872 88 A HA 0.066 4.386 4.320 -0.000 0.000 0.214 88 A C 2.374 179.973 177.584 0.025 0.000 1.187 88 A CA 1.528 53.581 52.037 0.028 0.000 0.614 88 A CB -0.688 18.304 19.000 -0.014 0.000 0.826 88 A HN 0.326 nan 8.150 nan 0.000 0.442 89 A N -1.337 121.498 122.820 0.025 0.000 1.948 89 A HA -0.226 4.094 4.320 -0.000 0.000 0.220 89 A C 2.096 179.698 177.584 0.030 0.000 1.177 89 A CA 1.814 53.853 52.037 0.003 0.000 0.636 89 A CB -0.920 18.094 19.000 0.023 0.000 0.815 89 A HN 0.753 nan 8.150 nan 0.000 0.449 90 Y N 0.669 120.953 120.300 -0.028 0.000 2.403 90 Y HA -0.084 4.466 4.550 -0.000 0.000 0.291 90 Y C 1.678 177.560 175.900 -0.029 0.000 1.143 90 Y CA 1.662 59.748 58.100 -0.024 0.000 1.257 90 Y CB 0.167 38.621 38.460 -0.009 0.000 0.984 90 Y HN 0.239 nan 8.280 nan 0.000 0.550 91 V N -3.136 116.777 119.914 -0.001 0.000 3.121 91 V HA 0.564 4.683 4.120 -0.000 0.000 0.344 91 V C 1.204 177.248 176.094 -0.083 0.000 1.390 91 V CA 0.274 62.536 62.300 -0.063 0.000 1.177 91 V CB -0.196 31.640 31.823 0.021 0.000 1.163 91 V HN 0.405 nan 8.190 nan 0.000 0.484 92 G N -0.027 108.713 108.800 -0.100 0.000 2.153 92 G HA2 -0.032 3.928 3.960 -0.000 0.000 0.252 92 G HA3 -0.032 3.928 3.960 -0.000 0.000 0.252 92 G C 0.272 175.117 174.900 -0.092 0.000 0.994 92 G CA 0.381 45.419 45.100 -0.104 0.000 0.698 92 G HN 1.717 nan 8.290 nan 0.000 0.521 93 A N -0.747 122.027 122.820 -0.078 0.000 2.325 93 A HA 0.838 5.158 4.320 -0.000 0.000 0.333 93 A C 0.004 177.515 177.584 -0.122 0.000 1.155 93 A CA -0.330 51.656 52.037 -0.085 0.000 0.814 93 A CB 2.012 20.978 19.000 -0.056 0.000 1.206 93 A HN 1.078 nan 8.150 nan 0.000 0.482 94 V N 3.558 123.375 119.914 -0.162 0.000 2.370 94 V HA 0.378 4.498 4.120 -0.000 0.000 0.279 94 V C -0.082 175.806 176.094 -0.343 0.000 1.029 94 V CA -0.566 61.567 62.300 -0.279 0.000 0.870 94 V CB 0.925 32.566 31.823 -0.302 0.000 0.984 94 V HN 0.882 nan 8.190 nan 0.000 0.451 95 N N 3.481 121.943 118.700 -0.396 0.000 2.260 95 N HA 0.384 5.123 4.740 -0.000 0.000 0.293 95 N C -0.441 174.844 175.510 -0.376 0.000 1.058 95 N CA -0.470 52.400 53.050 -0.300 0.000 0.824 95 N CB 1.977 40.407 38.487 -0.095 0.000 1.551 95 N HN 0.359 nan 8.380 nan 0.000 0.475 96 F N 0.247 120.243 119.950 0.076 0.000 2.765 96 F HA 0.250 4.777 4.527 0.000 0.000 0.302 96 F C 0.945 176.829 175.800 0.140 0.000 1.111 96 F CA -0.281 57.793 58.000 0.123 0.000 1.359 96 F CB 0.129 39.174 39.000 0.073 0.000 1.097 96 F HN 0.237 nan 8.300 nan 0.000 0.577 103 G N 0.209 109.120 108.800 0.185 0.000 2.860 103 G HA2 0.051 4.011 3.960 -0.000 0.000 0.553 103 G HA3 0.051 4.011 3.960 -0.000 0.000 0.553 103 G C -0.370 174.708 174.900 0.297 0.000 1.439 103 G CA -0.219 45.026 45.100 0.243 0.000 0.879 103 G HN 0.814 nan 8.290 nan 0.000 0.545 104 I N 0.810 121.542 120.570 0.270 0.000 2.291 104 I HA 0.355 4.525 4.170 -0.000 0.000 0.290 104 I C 0.554 176.751 176.117 0.134 0.000 1.050 104 I CA -0.832 60.597 61.300 0.214 0.000 1.245 104 I CB 0.388 38.489 38.000 0.169 0.000 1.405 104 I HN 0.480 nan 8.210 nan 0.000 0.478 105 F N 8.093 128.006 119.950 -0.062 0.000 2.495 105 F HA 0.412 4.939 4.527 -0.000 0.000 0.365 105 F C -0.292 175.261 175.800 -0.412 0.000 1.090 105 F CA 0.004 57.727 58.000 -0.462 0.000 1.235 105 F CB 0.723 39.508 39.000 -0.358 0.000 1.119 105 F HN 0.165 nan 8.300 nan 0.000 0.562 106 V N 6.504 125.491 119.914 -1.545 0.000 2.638 106 V HA 0.417 4.537 4.120 -0.000 0.000 0.306 106 V C -0.772 174.406 176.094 -1.527 0.000 1.052 106 V CA -1.127 60.365 62.300 -1.347 0.000 0.885 106 V CB 1.828 32.945 31.823 -1.177 0.000 0.999 106 V HN 0.775 nan 8.190 nan 0.000 0.424 107 K N 4.518 124.335 120.400 -0.972 0.000 2.427 107 K HA 0.739 5.059 4.320 -0.000 0.000 0.252 107 K C -1.772 174.644 176.600 -0.305 0.000 0.931 107 K CA -0.663 55.278 56.287 -0.577 0.000 0.793 107 K CB 2.063 34.359 32.500 -0.340 0.000 1.211 107 K HN 0.680 nan 8.250 nan 0.000 0.426 108 I N 6.730 127.208 120.570 -0.154 0.000 2.389 108 I HA 0.354 4.524 4.170 -0.000 0.000 0.288 108 I C -0.288 175.813 176.117 -0.026 0.000 0.999 108 I CA -0.931 60.334 61.300 -0.059 0.000 1.129 108 I CB 1.267 39.289 38.000 0.035 0.000 1.288 108 I HN 0.532 nan 8.210 nan 0.000 0.444 120 I N 2.113 122.692 120.570 0.015 0.000 2.179 120 I HA -0.281 3.889 4.170 -0.000 0.000 0.242 120 I C 2.207 178.321 176.117 -0.006 0.000 1.088 120 I CA 1.822 63.124 61.300 0.003 0.000 1.357 120 I CB -0.274 37.721 38.000 -0.008 0.000 1.051 120 I HN 0.191 nan 8.210 nan 0.000 0.409 121 K N 0.622 121.019 120.400 -0.005 0.000 2.211 121 K HA -0.180 4.139 4.320 -0.000 0.000 0.204 121 K C 1.582 178.181 176.600 -0.002 0.000 1.047 121 K CA 1.438 57.721 56.287 -0.007 0.000 0.935 121 K CB -0.203 32.294 32.500 -0.005 0.000 0.728 121 K HN 0.420 nan 8.250 nan 0.000 0.452 122 D N 0.873 121.276 120.400 0.005 0.000 2.103 122 D HA -0.118 4.522 4.640 -0.000 0.000 0.199 122 D C 1.901 178.208 176.300 0.012 0.000 0.978 122 D CA 1.053 55.058 54.000 0.009 0.000 0.829 122 D CB -0.156 40.653 40.800 0.015 0.000 0.981 122 D HN 0.067 nan 8.370 nan 0.000 0.464 123 I N 1.309 121.889 120.570 0.017 0.000 2.286 123 I HA -0.131 4.039 4.170 -0.000 0.000 0.248 123 I C 1.299 177.421 176.117 0.008 0.000 1.115 123 I CA 0.598 61.912 61.300 0.023 0.000 1.392 123 I CB -0.316 37.709 38.000 0.042 0.000 1.065 123 I HN -0.117 nan 8.210 nan 0.000 0.418 124 A N 0.670 123.487 122.820 -0.006 0.000 2.978 124 A HA 0.594 4.914 4.320 -0.000 0.000 0.341 124 A C -2.375 175.200 177.584 -0.015 0.000 1.105 124 A CA -1.184 50.844 52.037 -0.016 0.000 0.819 124 A CB -0.419 18.556 19.000 -0.041 0.000 1.080 124 A HN -0.007 nan 8.150 nan 0.000 0.476 125 P HA 0.000 nan 4.420 nan 0.000 0.216 125 P CA 0.000 63.095 63.100 -0.008 0.000 0.800 125 P CB 0.000 31.698 31.700 -0.004 0.000 0.726