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 3kif_1_A DATA FIRST_RESID 10 DATA SEQUENCE DSDNWMGRAK EIGNGGWDQF QFLFFDPNGY LYAVSNDKLY KASPPQSDTD DATA SEQUENCE NWIARATEIG SGGWSGFKFL FFHPNGYLYA VRGQRFYKAL PPV 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 D HA 0.000 nan 4.640 nan 0.000 0.175 10 D C 0.000 176.354 176.300 0.089 0.000 2.045 10 D CA 0.000 54.030 54.000 0.050 0.000 0.868 10 D CB 0.000 40.830 40.800 0.050 0.000 0.688 11 S N 1.633 117.377 115.700 0.073 0.000 2.414 11 S HA -0.068 4.403 4.470 0.000 0.000 0.227 11 S C 1.213 175.923 174.600 0.183 0.000 1.022 11 S CA 0.833 59.101 58.200 0.113 0.000 0.958 11 S CB 0.005 63.237 63.200 0.053 0.000 0.797 11 S HN 0.520 nan 8.310 nan 0.000 0.493 12 D N 2.541 123.012 120.400 0.119 0.000 2.183 12 D HA -0.076 4.564 4.640 0.000 0.000 0.203 12 D C 1.813 178.172 176.300 0.097 0.000 0.969 12 D CA 1.487 55.548 54.000 0.102 0.000 0.842 12 D CB -0.321 40.516 40.800 0.062 0.000 0.957 12 D HN 0.855 nan 8.370 nan 0.000 0.484 13 N N -0.926 117.836 118.700 0.103 0.000 2.395 13 N HA -0.118 4.622 4.740 0.000 0.000 0.175 13 N C 1.889 177.452 175.510 0.089 0.000 1.029 13 N CA 0.069 53.163 53.050 0.072 0.000 0.897 13 N CB -0.607 37.914 38.487 0.057 0.000 0.991 13 N HN 0.124 nan 8.380 nan 0.000 0.441 14 W N 1.690 122.986 121.300 -0.007 0.000 2.315 14 W HA -0.090 4.570 4.660 0.000 0.000 0.323 14 W C 2.078 178.589 176.519 -0.012 0.000 1.233 14 W CA 1.747 59.086 57.345 -0.009 0.000 1.267 14 W CB -0.265 29.190 29.460 -0.009 0.000 1.160 14 W HN -0.011 nan 8.180 nan 0.000 0.474 15 M N 0.472 120.176 119.600 0.172 0.000 2.195 15 M HA -0.162 4.318 4.480 0.000 0.000 0.260 15 M C 2.199 178.406 176.300 -0.154 0.000 1.066 15 M CA 1.860 57.140 55.300 -0.033 0.000 1.089 15 M CB -1.131 31.558 32.600 0.148 0.000 1.377 15 M HN 0.317 nan 8.290 nan 0.000 0.411 16 G N 0.902 109.651 108.800 -0.085 0.000 2.421 16 G HA2 -0.213 3.747 3.960 0.000 0.000 0.216 16 G HA3 -0.213 3.747 3.960 0.000 0.000 0.216 16 G C 1.428 176.234 174.900 -0.155 0.000 1.171 16 G CA 0.562 45.608 45.100 -0.091 0.000 0.775 16 G HN 0.530 nan 8.290 nan 0.000 0.543 17 R N 0.465 120.831 120.500 -0.224 0.000 2.317 17 R HA 0.545 4.885 4.340 0.000 0.000 0.208 17 R C 1.103 177.183 176.300 -0.366 0.000 0.914 17 R CA 0.299 56.254 56.100 -0.241 0.000 1.060 17 R CB 0.099 30.293 30.300 -0.177 0.000 1.015 17 R HN 0.299 nan 8.270 nan 0.000 0.498 18 A N 2.087 124.576 122.820 -0.553 0.000 2.259 18 A HA 0.270 4.590 4.320 0.000 0.000 0.278 18 A C -0.352 177.027 177.584 -0.342 0.000 1.107 18 A CA -0.487 51.178 52.037 -0.619 0.000 0.828 18 A CB 0.484 18.861 19.000 -1.038 0.000 1.111 18 A HN 0.177 nan 8.150 nan 0.000 0.498 19 K N 0.492 120.733 120.400 -0.265 0.000 2.227 19 K HA 0.187 4.507 4.320 0.000 0.000 0.280 19 K C -0.338 176.172 176.600 -0.150 0.000 1.041 19 K CA -0.125 56.061 56.287 -0.168 0.000 0.905 19 K CB 0.594 33.021 32.500 -0.122 0.000 1.068 19 K HN 0.704 nan 8.250 nan 0.000 0.470 20 E N 5.871 126.004 120.200 -0.110 0.000 2.003 20 E HA 0.048 4.398 4.350 0.000 0.000 0.279 20 E C 0.605 177.162 176.600 -0.072 0.000 1.132 20 E CA -0.130 56.218 56.400 -0.087 0.000 0.888 20 E CB 0.256 29.927 29.700 -0.049 0.000 1.056 20 E HN 0.671 nan 8.360 nan 0.000 0.399 21 I N 0.857 121.361 120.570 -0.109 0.000 3.956 21 I HA 0.413 4.583 4.170 0.000 0.000 0.333 21 I C 0.619 176.690 176.117 -0.076 0.000 1.302 21 I CA -0.354 60.892 61.300 -0.090 0.000 1.122 21 I CB 0.780 38.707 38.000 -0.122 0.000 1.013 21 I HN 0.278 nan 8.210 nan 0.000 0.405 22 G N 1.050 109.778 108.800 -0.121 0.000 2.659 22 G HA2 0.302 4.262 3.960 0.000 0.000 0.296 22 G HA3 0.302 4.262 3.960 0.000 0.000 0.296 22 G C -1.022 174.021 174.900 0.238 0.000 1.369 22 G CA -0.607 44.560 45.100 0.112 0.000 0.937 22 G HN 0.197 nan 8.290 nan 0.000 0.485 23 N N -0.108 118.852 118.700 0.433 0.000 2.240 23 N HA 0.391 5.131 4.740 0.000 0.000 0.240 23 N C 0.222 175.884 175.510 0.252 0.000 1.277 23 N CA 0.141 53.355 53.050 0.273 0.000 0.873 23 N CB 0.849 39.430 38.487 0.156 0.000 1.222 23 N HN 0.960 nan 8.380 nan 0.000 0.507 24 G N -1.590 107.403 108.800 0.323 0.000 2.429 24 G HA2 0.408 4.368 3.960 0.000 0.000 0.300 24 G HA3 0.408 4.368 3.960 0.000 0.000 0.300 24 G C 0.291 175.195 174.900 0.008 0.000 1.598 24 G CA 0.011 45.198 45.100 0.146 0.000 0.863 24 G HN 0.266 nan 8.290 nan 0.000 0.614 25 G N -0.862 107.911 108.800 -0.045 0.000 2.159 25 G HA2 -0.319 3.642 3.960 0.000 0.000 0.256 25 G HA3 -0.319 3.642 3.960 0.000 0.000 0.256 25 G C 1.004 175.745 174.900 -0.265 0.000 0.977 25 G CA 1.225 46.191 45.100 -0.224 0.000 0.652 25 G HN 0.956 nan 8.290 nan 0.000 0.531 26 W N 0.404 121.779 121.300 0.125 0.000 2.576 26 W HA 0.246 4.906 4.660 0.000 0.000 0.270 26 W C 1.932 178.583 176.519 0.220 0.000 1.255 26 W CA 0.694 58.196 57.345 0.262 0.000 1.314 26 W CB 0.125 29.688 29.460 0.172 0.000 1.101 26 W HN 0.113 nan 8.180 nan 0.000 0.595 27 D N 0.346 120.903 120.400 0.262 0.000 2.221 27 D HA -0.195 4.445 4.640 0.000 0.000 0.204 27 D C 1.828 178.181 176.300 0.090 0.000 0.982 27 D CA 1.472 55.569 54.000 0.163 0.000 0.857 27 D CB -0.403 40.449 40.800 0.087 0.000 0.934 27 D HN 0.411 nan 8.370 nan 0.000 0.475 28 Q N -0.655 119.106 119.800 -0.066 0.000 2.444 28 Q HA 0.065 4.405 4.340 0.000 0.000 0.206 28 Q C -0.046 175.856 176.000 -0.162 0.000 0.948 28 Q CA 0.110 55.817 55.803 -0.160 0.000 0.946 28 Q CB -0.381 28.204 28.738 -0.254 0.000 1.027 28 Q HN 0.073 nan 8.270 nan 0.000 0.513 29 F N 1.426 121.424 119.950 0.080 0.000 2.429 29 F HA 0.149 4.676 4.527 0.000 0.000 0.348 29 F C 1.468 177.327 175.800 0.099 0.000 1.109 29 F CA -0.541 57.535 58.000 0.126 0.000 1.232 29 F CB 0.931 40.040 39.000 0.182 0.000 1.157 29 F HN -0.049 nan 8.300 nan 0.000 0.564 30 Q N 1.606 121.602 119.800 0.327 0.000 2.123 30 Q HA 0.127 4.467 4.340 0.000 0.000 0.199 30 Q C -0.809 175.104 176.000 -0.146 0.000 0.966 30 Q CA 1.455 57.316 55.803 0.096 0.000 0.845 30 Q CB 0.061 28.962 28.738 0.271 0.000 0.907 30 Q HN 0.508 nan 8.270 nan 0.000 0.439 31 F N -1.584 118.597 119.950 0.385 0.000 2.619 31 F HA 0.506 5.033 4.527 0.000 0.000 0.308 31 F C -1.235 174.819 175.800 0.425 0.000 1.097 31 F CA -1.168 57.063 58.000 0.386 0.000 0.953 31 F CB 1.762 41.016 39.000 0.422 0.000 1.287 31 F HN -0.245 nan 8.300 nan 0.000 0.446 32 L N 4.883 126.500 121.223 0.657 0.000 2.676 32 L HA 0.656 4.996 4.340 0.000 0.000 0.262 32 L C -1.784 175.300 176.870 0.357 0.000 0.965 32 L CA -0.362 54.675 54.840 0.328 0.000 0.920 32 L CB 0.932 43.037 42.059 0.077 0.000 1.260 32 L HN 0.469 nan 8.230 nan 0.000 0.422 33 F N 2.097 122.042 119.950 -0.008 0.000 2.779 33 F HA 0.746 5.273 4.527 0.000 0.000 0.316 33 F C -1.723 174.040 175.800 -0.062 0.000 1.164 33 F CA -1.603 56.416 58.000 0.031 0.000 0.924 33 F CB 0.860 39.989 39.000 0.215 0.000 1.348 33 F HN 0.097 nan 8.300 nan 0.000 0.467 34 F N 1.306 121.420 119.950 0.274 0.000 2.492 34 F HA 0.439 4.966 4.527 0.000 0.000 0.327 34 F C 0.227 176.129 175.800 0.169 0.000 1.079 34 F CA -0.498 57.604 58.000 0.169 0.000 0.967 34 F CB 1.306 40.374 39.000 0.114 0.000 1.169 34 F HN 0.683 nan 8.300 nan 0.000 0.472 35 D N 2.358 122.824 120.400 0.109 0.000 2.398 35 D HA 0.180 4.820 4.640 0.000 0.000 0.247 35 D C -2.158 174.078 176.300 -0.108 0.000 1.227 35 D CA -1.847 51.820 54.000 -0.555 0.000 0.980 35 D CB 0.086 40.180 40.800 -1.176 0.000 1.106 35 D HN 0.165 nan 8.370 nan 0.000 0.493 36 P HA -0.002 nan 4.420 nan 0.000 0.226 36 P C 0.092 177.390 177.300 -0.003 0.000 1.153 36 P CA 0.953 64.044 63.100 -0.014 0.000 0.777 36 P CB -0.073 31.639 31.700 0.019 0.000 0.794 37 N N -1.068 117.648 118.700 0.027 0.000 2.383 37 N HA 0.185 4.925 4.740 0.000 0.000 0.192 37 N C 1.014 176.521 175.510 -0.005 0.000 1.141 37 N CA 0.519 53.611 53.050 0.070 0.000 0.851 37 N CB -0.127 38.475 38.487 0.193 0.000 0.976 37 N HN 0.057 nan 8.380 nan 0.000 0.465 38 G N 0.013 108.821 108.800 0.014 0.000 2.141 38 G HA2 -0.302 3.658 3.960 0.000 0.000 0.242 38 G HA3 -0.302 3.658 3.960 0.000 0.000 0.242 38 G C -0.353 174.587 174.900 0.067 0.000 0.982 38 G CA -0.291 44.774 45.100 -0.059 0.000 0.662 38 G HN 0.329 nan 8.290 nan 0.000 0.527 39 Y N -0.978 119.482 120.300 0.267 0.000 2.304 39 Y HA 0.586 5.136 4.550 0.000 0.000 0.327 39 Y C 0.677 176.775 175.900 0.331 0.000 1.209 39 Y CA -0.915 57.338 58.100 0.255 0.000 1.299 39 Y CB 1.029 39.537 38.460 0.081 0.000 1.249 39 Y HN 0.170 nan 8.280 nan 0.000 0.519 40 L N 3.624 125.005 121.223 0.264 0.000 2.289 40 L HA 0.414 4.754 4.340 0.000 0.000 0.285 40 L C -1.566 175.285 176.870 -0.033 0.000 1.049 40 L CA -0.986 53.788 54.840 -0.109 0.000 0.804 40 L CB -0.092 41.794 42.059 -0.289 0.000 1.195 40 L HN 0.402 nan 8.230 nan 0.000 0.428 41 Y N 3.533 123.586 120.300 -0.410 0.000 2.429 41 Y HA 0.799 5.349 4.550 0.000 0.000 0.342 41 Y C 0.159 175.850 175.900 -0.349 0.000 1.004 41 Y CA -0.860 57.019 58.100 -0.368 0.000 1.075 41 Y CB 1.943 39.958 38.460 -0.743 0.000 1.214 41 Y HN 0.709 nan 8.280 nan 0.000 0.455 42 A N 1.959 124.877 122.820 0.163 0.000 2.422 42 A HA 0.779 5.099 4.320 0.000 0.000 0.302 42 A C -1.729 176.162 177.584 0.512 0.000 1.041 42 A CA -0.719 51.409 52.037 0.151 0.000 0.708 42 A CB 1.094 19.895 19.000 -0.332 0.000 1.257 42 A HN 0.494 nan 8.150 nan 0.000 0.414 43 V N 1.642 121.955 119.914 0.665 0.000 2.398 43 V HA 0.760 4.880 4.120 0.000 0.000 0.286 43 V C 0.303 176.821 176.094 0.706 0.000 1.026 43 V CA -0.080 62.635 62.300 0.691 0.000 0.868 43 V CB 1.362 33.635 31.823 0.749 0.000 0.982 43 V HN 0.982 nan 8.190 nan 0.000 0.443 44 S N 3.746 119.806 115.700 0.600 0.000 2.550 44 S HA 0.431 4.902 4.470 0.000 0.000 0.270 44 S C -0.173 174.619 174.600 0.319 0.000 1.145 44 S CA -0.711 57.700 58.200 0.351 0.000 0.852 44 S CB 1.205 64.470 63.200 0.108 0.000 1.119 44 S HN 0.855 nan 8.310 nan 0.000 0.465 45 N N 2.660 121.473 118.700 0.188 0.000 2.698 45 N HA -0.214 4.526 4.740 0.000 0.000 0.258 45 N C -0.032 175.609 175.510 0.219 0.000 0.978 45 N CA 1.497 54.648 53.050 0.167 0.000 0.777 45 N CB -1.102 37.463 38.487 0.129 0.000 0.907 45 N HN 0.965 nan 8.380 nan 0.000 0.543 46 D N -1.712 118.841 120.400 0.255 0.000 3.018 46 D HA -0.209 4.431 4.640 0.000 0.000 0.224 46 D C -0.411 176.148 176.300 0.431 0.000 1.185 46 D CA 1.685 55.867 54.000 0.304 0.000 0.858 46 D CB -0.221 40.692 40.800 0.188 0.000 1.112 46 D HN 0.592 nan 8.370 nan 0.000 0.415 47 K N -0.561 120.084 120.400 0.408 0.000 2.221 47 K HA 0.609 4.929 4.320 0.000 0.000 0.243 47 K C -0.854 175.824 176.600 0.130 0.000 0.968 47 K CA -1.176 55.289 56.287 0.297 0.000 0.846 47 K CB 1.745 34.306 32.500 0.102 0.000 1.141 47 K HN -0.008 nan 8.250 nan 0.000 0.434 48 L N 2.532 123.517 121.223 -0.396 0.000 2.282 48 L HA 0.405 4.745 4.340 0.000 0.000 0.288 48 L C -1.623 174.997 176.870 -0.416 0.000 1.033 48 L CA -0.098 54.473 54.840 -0.448 0.000 0.807 48 L CB 0.397 41.788 42.059 -1.114 0.000 1.209 48 L HN 0.463 nan 8.230 nan 0.000 0.423 49 Y N 3.997 124.262 120.300 -0.058 0.000 2.485 49 Y HA 0.622 5.172 4.550 0.000 0.000 0.345 49 Y C -0.244 175.544 175.900 -0.186 0.000 0.998 49 Y CA -0.664 57.379 58.100 -0.094 0.000 1.059 49 Y CB 1.962 40.422 38.460 0.000 0.000 1.234 49 Y HN 0.499 nan 8.280 nan 0.000 0.461 50 K N 1.882 122.179 120.400 -0.171 0.000 2.464 50 K HA 0.937 5.257 4.320 0.000 0.000 0.253 50 K C -1.913 174.578 176.600 -0.181 0.000 0.933 50 K CA -0.668 55.385 56.287 -0.390 0.000 0.801 50 K CB 2.034 34.115 32.500 -0.698 0.000 1.271 50 K HN 0.832 nan 8.250 nan 0.000 0.430 51 A N 1.667 124.532 122.820 0.075 0.000 2.601 51 A HA 0.317 4.637 4.320 0.000 0.000 0.303 51 A C -1.152 176.748 177.584 0.528 0.000 1.004 51 A CA -0.803 51.375 52.037 0.235 0.000 0.742 51 A CB 0.585 19.495 19.000 -0.151 0.000 1.250 51 A HN 0.659 nan 8.150 nan 0.000 0.406 52 S N 2.918 118.860 115.700 0.405 0.000 2.806 52 S HA 0.172 4.642 4.470 0.000 0.000 0.334 52 S C -2.026 172.837 174.600 0.438 0.000 1.226 52 S CA 0.493 58.838 58.200 0.241 0.000 1.017 52 S CB -0.515 62.783 63.200 0.162 0.000 0.712 52 S HN 0.625 nan 8.310 nan 0.000 0.491 53 P HA 0.163 nan 4.420 nan 0.000 0.268 53 P C -2.514 174.895 177.300 0.181 0.000 1.208 53 P CA -1.369 61.808 63.100 0.130 0.000 0.777 53 P CB -0.670 31.125 31.700 0.158 0.000 0.875 54 P HA 0.114 nan 4.420 nan 0.000 0.271 54 P C 0.406 177.751 177.300 0.076 0.000 1.216 54 P CA 0.116 63.333 63.100 0.194 0.000 0.776 54 P CB 0.606 32.435 31.700 0.216 0.000 0.881 55 Q N 0.218 120.066 119.800 0.080 0.000 2.392 55 Q HA 0.120 4.460 4.340 0.000 0.000 0.203 55 Q C 0.692 176.707 176.000 0.024 0.000 0.917 55 Q CA 0.526 56.349 55.803 0.033 0.000 0.939 55 Q CB 0.238 28.993 28.738 0.028 0.000 1.063 55 Q HN 0.687 nan 8.270 nan 0.000 0.516 56 S N -1.996 113.734 115.700 0.050 0.000 2.636 56 S HA 0.253 4.723 4.470 0.000 0.000 0.268 56 S C 0.063 174.708 174.600 0.074 0.000 1.159 56 S CA -0.660 57.565 58.200 0.041 0.000 0.815 56 S CB 0.873 64.094 63.200 0.035 0.000 1.130 56 S HN -0.214 nan 8.310 nan 0.000 0.471 57 D N 1.713 122.150 120.400 0.062 0.000 2.133 57 D HA -0.072 4.569 4.640 0.000 0.000 0.195 57 D C 1.959 178.328 176.300 0.116 0.000 0.997 57 D CA 2.418 56.471 54.000 0.088 0.000 0.840 57 D CB -0.499 40.337 40.800 0.060 0.000 0.947 57 D HN 0.825 nan 8.370 nan 0.000 0.452 58 T N -2.093 112.515 114.554 0.091 0.000 3.148 58 T HA -0.037 4.313 4.350 0.000 0.000 0.253 58 T C 0.469 175.232 174.700 0.105 0.000 1.134 58 T CA -0.307 61.845 62.100 0.087 0.000 1.051 58 T CB 0.122 69.025 68.868 0.060 0.000 0.959 58 T HN -0.170 nan 8.240 nan 0.000 0.525 59 D N 2.480 122.966 120.400 0.143 0.000 2.316 59 D HA 0.071 4.711 4.640 0.000 0.000 0.245 59 D C -0.358 176.074 176.300 0.218 0.000 1.171 59 D CA -0.389 53.713 54.000 0.170 0.000 0.856 59 D CB 0.262 41.181 40.800 0.199 0.000 1.090 59 D HN 0.117 nan 8.370 nan 0.000 0.476 60 N N 4.611 123.397 118.700 0.144 0.000 2.739 60 N HA -0.045 4.695 4.740 0.000 0.000 0.266 60 N C 0.843 176.422 175.510 0.114 0.000 1.168 60 N CA -0.312 52.810 53.050 0.120 0.000 1.055 60 N CB -0.271 38.242 38.487 0.043 0.000 1.393 60 N HN 0.616 nan 8.380 nan 0.000 0.514 61 W N 3.970 125.318 121.300 0.080 0.000 2.358 61 W HA -0.164 4.496 4.660 0.000 0.000 0.303 61 W C 1.720 178.227 176.519 -0.019 0.000 1.208 61 W CA 0.726 58.126 57.345 0.092 0.000 1.274 61 W CB -0.092 29.547 29.460 0.299 0.000 1.138 61 W HN 0.465 nan 8.180 nan 0.000 0.515 62 I N 1.144 121.708 120.570 -0.010 0.000 2.315 62 I HA -0.127 4.043 4.170 0.000 0.000 0.248 62 I C 2.364 178.299 176.117 -0.303 0.000 1.117 62 I CA 1.991 63.143 61.300 -0.246 0.000 1.404 62 I CB -1.022 36.887 38.000 -0.151 0.000 1.071 62 I HN 0.053 nan 8.210 nan 0.000 0.419 63 A N 0.165 122.875 122.820 -0.183 0.000 1.930 63 A HA -0.210 4.110 4.320 0.000 0.000 0.217 63 A C 2.517 180.000 177.584 -0.168 0.000 1.175 63 A CA 1.612 53.568 52.037 -0.135 0.000 0.627 63 A CB -0.661 18.293 19.000 -0.077 0.000 0.815 63 A HN 0.457 nan 8.150 nan 0.000 0.443 64 R N -0.312 120.047 120.500 -0.235 0.000 2.237 64 R HA 0.131 4.471 4.340 0.000 0.000 0.219 64 R C 0.763 176.874 176.300 -0.314 0.000 1.080 64 R CA 0.803 56.759 56.100 -0.241 0.000 0.995 64 R CB -0.282 29.881 30.300 -0.228 0.000 0.875 64 R HN 0.456 nan 8.270 nan 0.000 0.462 65 A N 0.117 122.671 122.820 -0.445 0.000 2.293 65 A HA 0.421 4.741 4.320 0.000 0.000 0.302 65 A C -0.529 176.973 177.584 -0.137 0.000 1.119 65 A CA -0.469 51.293 52.037 -0.458 0.000 0.823 65 A CB 1.086 19.527 19.000 -0.932 0.000 1.097 65 A HN 0.270 nan 8.150 nan 0.000 0.491 66 T N 1.365 115.835 114.554 -0.141 0.000 2.882 66 T HA 0.302 4.652 4.350 0.000 0.000 0.287 66 T C 0.125 174.716 174.700 -0.183 0.000 0.992 66 T CA -0.255 61.769 62.100 -0.127 0.000 1.076 66 T CB 0.913 69.688 68.868 -0.156 0.000 0.961 66 T HN 0.673 nan 8.240 nan 0.000 0.490 67 E N 3.204 123.248 120.200 -0.260 0.000 1.893 67 E HA 0.137 4.487 4.350 0.000 0.000 0.269 67 E C 0.612 177.028 176.600 -0.307 0.000 1.129 67 E CA -0.297 55.814 56.400 -0.482 0.000 0.904 67 E CB -0.068 29.340 29.700 -0.487 0.000 1.077 67 E HN 0.637 nan 8.360 nan 0.000 0.407 68 I N 2.261 122.651 120.570 -0.300 0.000 3.111 68 I HA 0.134 4.304 4.170 0.000 0.000 0.272 68 I C 1.144 177.148 176.117 -0.188 0.000 1.268 68 I CA 0.134 61.310 61.300 -0.208 0.000 1.467 68 I CB 0.103 37.994 38.000 -0.181 0.000 1.087 68 I HN 0.324 nan 8.210 nan 0.000 0.467 69 G N -0.135 108.483 108.800 -0.304 0.000 2.609 69 G HA2 0.377 4.337 3.960 0.000 0.000 0.308 69 G HA3 0.377 4.337 3.960 0.000 0.000 0.308 69 G C 0.001 174.980 174.900 0.132 0.000 1.369 69 G CA -0.263 44.713 45.100 -0.207 0.000 0.958 69 G HN -0.088 nan 8.290 nan 0.000 0.499 70 S N 1.043 117.021 115.700 0.464 0.000 2.356 70 S HA 0.443 4.913 4.470 0.000 0.000 0.219 70 S C 1.197 175.962 174.600 0.275 0.000 1.036 70 S CA 1.265 59.618 58.200 0.254 0.000 0.965 70 S CB -0.102 63.195 63.200 0.162 0.000 0.864 70 S HN 1.242 nan 8.310 nan 0.000 0.471 71 G N -2.673 106.310 108.800 0.304 0.000 2.608 71 G HA2 0.476 4.437 3.960 0.000 0.000 0.291 71 G HA3 0.476 4.437 3.960 0.000 0.000 0.291 71 G C 0.363 175.203 174.900 -0.100 0.000 1.425 71 G CA 0.001 45.202 45.100 0.169 0.000 0.787 71 G HN 0.924 nan 8.290 nan 0.000 0.484 72 G N -1.457 107.274 108.800 -0.116 0.000 2.241 72 G HA2 -0.307 3.654 3.960 0.000 0.000 0.244 72 G HA3 -0.307 3.654 3.960 0.000 0.000 0.244 72 G C 1.138 175.866 174.900 -0.286 0.000 0.998 72 G CA 0.975 45.882 45.100 -0.322 0.000 0.621 72 G HN 0.787 nan 8.290 nan 0.000 0.519 73 W N 1.772 123.182 121.300 0.183 0.000 2.421 73 W HA 0.218 4.878 4.660 0.000 0.000 0.270 73 W C 2.535 179.294 176.519 0.399 0.000 1.233 73 W CA 1.280 58.857 57.345 0.387 0.000 1.226 73 W CB -0.220 29.453 29.460 0.356 0.000 1.121 73 W HN 0.292 nan 8.180 nan 0.000 0.579 74 S N -0.301 115.641 115.700 0.403 0.000 2.515 74 S HA -0.036 4.434 4.470 0.000 0.000 0.231 74 S C 1.925 176.649 174.600 0.208 0.000 0.987 74 S CA 1.106 59.503 58.200 0.329 0.000 0.936 74 S CB -0.481 62.845 63.200 0.210 0.000 0.766 74 S HN 0.424 nan 8.310 nan 0.000 0.528 75 G N 0.061 108.867 108.800 0.009 0.000 2.985 75 G HA2 0.201 4.161 3.960 0.000 0.000 0.209 75 G HA3 0.201 4.161 3.960 0.000 0.000 0.209 75 G C -0.001 174.774 174.900 -0.209 0.000 1.165 75 G CA -0.304 44.700 45.100 -0.160 0.000 0.776 75 G HN 0.306 nan 8.290 nan 0.000 0.541 76 F N 0.649 120.706 119.950 0.180 0.000 2.420 76 F HA 0.367 4.894 4.527 0.000 0.000 0.352 76 F C 1.480 177.445 175.800 0.276 0.000 1.108 76 F CA -0.753 57.358 58.000 0.186 0.000 1.162 76 F CB 1.802 40.872 39.000 0.117 0.000 1.118 76 F HN -0.122 nan 8.300 nan 0.000 0.510 77 K N 2.547 123.128 120.400 0.302 0.000 2.062 77 K HA 0.016 4.336 4.320 0.000 0.000 0.205 77 K C -0.291 176.316 176.600 0.013 0.000 1.051 77 K CA 1.172 57.487 56.287 0.047 0.000 0.941 77 K CB 0.197 32.579 32.500 -0.196 0.000 0.719 77 K HN 0.395 nan 8.250 nan 0.000 0.440 78 F N 0.066 120.256 119.950 0.400 0.000 2.546 78 F HA 0.457 4.984 4.527 0.000 0.000 0.320 78 F C -0.757 175.099 175.800 0.093 0.000 1.076 78 F CA -1.144 57.046 58.000 0.316 0.000 0.928 78 F CB 1.799 40.946 39.000 0.245 0.000 1.189 78 F HN -0.216 nan 8.300 nan 0.000 0.465 79 L N 5.263 126.466 121.223 -0.034 0.000 2.596 79 L HA 0.665 5.005 4.340 0.000 0.000 0.265 79 L C -1.675 174.832 176.870 -0.605 0.000 0.962 79 L CA -0.504 54.010 54.840 -0.544 0.000 0.891 79 L CB 1.049 42.376 42.059 -1.220 0.000 1.248 79 L HN 0.492 nan 8.230 nan 0.000 0.410 80 F N 2.396 122.001 119.950 -0.575 0.000 2.741 80 F HA 0.656 5.183 4.527 0.000 0.000 0.311 80 F C -1.969 173.712 175.800 -0.199 0.000 1.149 80 F CA -1.464 56.278 58.000 -0.429 0.000 0.930 80 F CB 0.765 39.657 39.000 -0.181 0.000 1.312 80 F HN 0.133 nan 8.300 nan 0.000 0.450 81 F N 2.277 122.313 119.950 0.143 0.000 2.420 81 F HA 0.365 4.892 4.527 0.000 0.000 0.342 81 F C 0.592 176.474 175.800 0.135 0.000 1.113 81 F CA -0.478 57.598 58.000 0.127 0.000 1.059 81 F CB 0.648 39.754 39.000 0.177 0.000 1.128 81 F HN 0.655 nan 8.300 nan 0.000 0.475 82 H N 5.591 124.813 119.070 0.254 0.000 2.707 82 H HA 0.139 4.695 4.556 0.000 0.000 0.359 82 H C -1.834 173.627 175.328 0.223 0.000 1.113 82 H CA -1.777 54.352 56.048 0.135 0.000 1.422 82 H CB 1.561 31.411 29.762 0.147 0.000 1.443 82 H HN 0.330 nan 8.280 nan 0.000 0.591 83 P HA -0.161 nan 4.420 nan 0.000 0.222 83 P C 0.470 177.988 177.300 0.364 0.000 1.142 83 P CA 1.528 64.792 63.100 0.272 0.000 0.788 83 P CB 0.125 31.908 31.700 0.138 0.000 0.767 84 N N -1.815 117.221 118.700 0.560 0.000 2.314 84 N HA 0.143 4.883 4.740 0.000 0.000 0.200 84 N C 1.191 176.861 175.510 0.266 0.000 1.135 84 N CA 0.492 53.700 53.050 0.262 0.000 0.835 84 N CB -0.817 37.702 38.487 0.054 0.000 0.989 84 N HN 0.134 nan 8.380 nan 0.000 0.478 85 G N -1.292 107.687 108.800 0.298 0.000 2.199 85 G HA2 -0.314 3.646 3.960 0.000 0.000 0.254 85 G HA3 -0.314 3.646 3.960 0.000 0.000 0.254 85 G C -0.430 174.700 174.900 0.383 0.000 0.982 85 G CA 0.014 45.246 45.100 0.221 0.000 0.632 85 G HN 0.376 nan 8.290 nan 0.000 0.529 86 Y N -0.192 120.277 120.300 0.283 0.000 2.511 86 Y HA 0.468 5.018 4.550 0.000 0.000 0.332 86 Y C 0.839 176.893 175.900 0.257 0.000 1.177 86 Y CA -0.447 57.785 58.100 0.219 0.000 1.422 86 Y CB 0.828 39.333 38.460 0.075 0.000 1.271 86 Y HN 0.205 nan 8.280 nan 0.000 0.550 87 L N 5.254 126.481 121.223 0.007 0.000 2.313 87 L HA 0.254 4.594 4.340 0.000 0.000 0.282 87 L C -1.339 175.352 176.870 -0.297 0.000 1.092 87 L CA -0.372 54.219 54.840 -0.415 0.000 0.831 87 L CB -0.490 41.274 42.059 -0.492 0.000 1.159 87 L HN 0.398 nan 8.230 nan 0.000 0.442 88 Y N 3.764 123.710 120.300 -0.590 0.000 2.361 88 Y HA 0.740 5.290 4.550 0.000 0.000 0.332 88 Y C 0.309 175.949 175.900 -0.433 0.000 1.101 88 Y CA -0.416 57.357 58.100 -0.546 0.000 1.137 88 Y CB 1.841 39.802 38.460 -0.831 0.000 1.207 88 Y HN 0.690 nan 8.280 nan 0.000 0.463 89 A N 2.229 125.079 122.820 0.050 0.000 2.515 89 A HA 0.792 5.112 4.320 0.000 0.000 0.298 89 A C -1.825 176.102 177.584 0.571 0.000 1.059 89 A CA -0.704 51.416 52.037 0.138 0.000 0.698 89 A CB 1.241 20.025 19.000 -0.361 0.000 1.289 89 A HN 0.467 nan 8.150 nan 0.000 0.404 90 V N 1.955 122.242 119.914 0.622 0.000 2.417 90 V HA 0.672 4.792 4.120 0.000 0.000 0.291 90 V C 0.148 176.572 176.094 0.550 0.000 1.024 90 V CA -0.426 62.218 62.300 0.574 0.000 0.861 90 V CB 1.493 33.602 31.823 0.478 0.000 0.985 90 V HN 0.903 nan 8.190 nan 0.000 0.436 91 R N 3.106 123.889 120.500 0.473 0.000 2.532 91 R HA 0.622 4.962 4.340 0.000 0.000 0.297 91 R C 0.664 177.073 176.300 0.182 0.000 0.984 91 R CA 0.541 56.797 56.100 0.260 0.000 0.884 91 R CB 1.692 32.074 30.300 0.137 0.000 1.182 91 R HN 1.001 nan 8.270 nan 0.000 0.442 92 G N 3.070 111.923 108.800 0.088 0.000 2.611 92 G HA2 -0.414 3.546 3.960 0.000 0.000 0.301 92 G HA3 -0.414 3.546 3.960 0.000 0.000 0.301 92 G C 0.221 175.170 174.900 0.081 0.000 1.233 92 G CA 0.613 45.751 45.100 0.062 0.000 0.993 92 G HN 0.690 nan 8.290 nan 0.000 0.553 93 Q N 0.773 120.615 119.800 0.070 0.000 2.204 93 Q HA 0.293 4.633 4.340 0.000 0.000 0.209 93 Q C 0.723 176.756 176.000 0.056 0.000 0.861 93 Q CA 0.096 55.934 55.803 0.058 0.000 0.971 93 Q CB 0.424 29.183 28.738 0.036 0.000 1.095 93 Q HN 0.634 nan 8.270 nan 0.000 0.486 94 R N 0.711 121.260 120.500 0.081 0.000 2.368 94 R HA 0.403 4.743 4.340 0.000 0.000 0.302 94 R C -1.145 175.152 176.300 -0.005 0.000 1.002 94 R CA -0.567 55.510 56.100 -0.039 0.000 0.929 94 R CB 1.068 31.334 30.300 -0.056 0.000 1.073 94 R HN 0.018 nan 8.270 nan 0.000 0.464 95 F N 3.956 123.724 119.950 -0.303 0.000 2.404 95 F HA 0.398 4.925 4.527 0.000 0.000 0.354 95 F C -0.911 174.668 175.800 -0.368 0.000 1.122 95 F CA -1.412 56.498 58.000 -0.150 0.000 1.080 95 F CB 0.363 39.348 39.000 -0.025 0.000 1.131 95 F HN 0.427 nan 8.300 nan 0.000 0.471 96 Y N 3.037 123.434 120.300 0.161 0.000 2.662 96 Y HA 0.605 5.155 4.550 0.000 0.000 0.335 96 Y C -0.690 174.980 175.900 -0.384 0.000 1.066 96 Y CA -1.089 56.949 58.100 -0.104 0.000 1.116 96 Y CB 1.997 40.459 38.460 0.005 0.000 1.308 96 Y HN 0.471 nan 8.280 nan 0.000 0.502 97 K N 0.286 120.574 120.400 -0.187 0.000 2.580 97 K HA 0.885 5.205 4.320 0.000 0.000 0.258 97 K C -2.056 174.442 176.600 -0.171 0.000 0.936 97 K CA -0.603 55.408 56.287 -0.460 0.000 0.852 97 K CB 1.801 33.743 32.500 -0.929 0.000 1.329 97 K HN 0.902 nan 8.250 nan 0.000 0.430 98 A N 2.653 125.408 122.820 -0.108 0.000 2.511 98 A HA 0.555 4.875 4.320 0.000 0.000 0.293 98 A C -1.546 175.887 177.584 -0.251 0.000 1.098 98 A CA -1.099 50.903 52.037 -0.057 0.000 0.643 98 A CB 0.653 19.614 19.000 -0.065 0.000 1.302 98 A HN 0.601 nan 8.150 nan 0.000 0.446 99 L N 1.425 122.405 121.223 -0.406 0.000 2.461 99 L HA 0.287 4.627 4.340 0.000 0.000 0.272 99 L C -1.833 174.960 176.870 -0.128 0.000 1.197 99 L CA -1.344 53.274 54.840 -0.369 0.000 0.836 99 L CB 0.124 41.989 42.059 -0.323 0.000 1.105 99 L HN 0.456 nan 8.230 nan 0.000 0.477 100 P HA 0.006 nan 4.420 nan 0.000 0.269 100 P C -2.322 175.003 177.300 0.041 0.000 1.205 100 P CA -0.668 62.470 63.100 0.064 0.000 0.780 100 P CB -0.430 31.412 31.700 0.236 0.000 0.858 101 P HA 0.098 nan 4.420 nan 0.000 0.274 101 P C -1.768 175.539 177.300 0.012 0.000 1.260 101 P CA -0.236 62.897 63.100 0.055 0.000 0.793 101 P CB 1.059 32.810 31.700 0.085 0.000 1.048 102 V N 0.000 119.913 119.914 -0.002 0.000 2.409 102 V HA 0.000 4.120 4.120 0.000 0.000 0.244 102 V CA 0.000 62.281 62.300 -0.032 0.000 1.235 102 V CB 0.000 31.804 31.823 -0.031 0.000 1.184 102 V HN 0.000 nan 8.190 nan 0.000 0.556