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 3pyn_1_P DATA FIRST_RESID 1 DATA SEQUENCE MVKIRLARFG SKHNPHYRIV VTDARRKRDG KYIEKIGYYD PRKTTPDWLK DATA SEQUENCE VDVERARYWL SVGAQPTDTA RRLLRQAGVF RQE 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.287 176.300 -0.021 0.000 1.140 1 M CA 0.000 55.294 55.300 -0.011 0.000 0.988 1 M CB 0.000 32.597 32.600 -0.005 0.000 1.302 2 V N 2.155 122.051 119.914 -0.029 0.000 2.694 2 V HA 0.380 4.500 4.120 0.000 0.000 0.306 2 V C -0.379 175.684 176.094 -0.053 0.000 1.054 2 V CA 0.726 62.990 62.300 -0.060 0.000 1.161 2 V CB 0.042 31.818 31.823 -0.079 0.000 0.916 2 V HN 0.807 nan 8.190 nan 0.000 0.490 3 K N 5.238 125.596 120.400 -0.071 0.000 2.512 3 K HA 0.601 4.921 4.320 0.000 0.000 0.263 3 K C -1.652 174.909 176.600 -0.065 0.000 0.966 3 K CA -0.868 55.391 56.287 -0.046 0.000 0.851 3 K CB 2.268 34.753 32.500 -0.025 0.000 1.395 3 K HN 0.555 nan 8.250 nan 0.000 0.440 4 I N 2.474 123.025 120.570 -0.032 0.000 2.354 4 I HA 0.459 4.629 4.170 0.000 0.000 0.292 4 I C -0.002 176.110 176.117 -0.009 0.000 0.989 4 I CA -0.209 61.075 61.300 -0.027 0.000 1.188 4 I CB 1.129 39.133 38.000 0.008 0.000 1.342 4 I HN 0.589 nan 8.210 nan 0.000 0.457 5 R N 4.075 124.574 120.500 -0.002 0.000 2.756 5 R HA 0.675 5.015 4.340 0.000 0.000 0.273 5 R C -1.967 174.363 176.300 0.050 0.000 1.030 5 R CA -1.082 55.026 56.100 0.012 0.000 0.887 5 R CB 0.677 30.985 30.300 0.013 0.000 1.274 5 R HN 0.201 nan 8.270 nan 0.000 0.461 6 L N 1.478 122.746 121.223 0.075 0.000 2.260 6 L HA 0.536 4.876 4.340 0.000 0.000 0.289 6 L C -0.114 176.902 176.870 0.244 0.000 1.057 6 L CA -0.148 54.806 54.840 0.190 0.000 0.811 6 L CB 1.368 43.530 42.059 0.172 0.000 1.184 6 L HN 0.792 nan 8.230 nan 0.000 0.429 7 A N 4.862 127.824 122.820 0.237 0.000 2.260 7 A HA 0.508 4.828 4.320 0.000 0.000 0.312 7 A C 0.395 177.970 177.584 -0.014 0.000 1.321 7 A CA -0.594 51.511 52.037 0.113 0.000 0.928 7 A CB 0.071 19.181 19.000 0.184 0.000 1.158 7 A HN 0.709 nan 8.150 nan 0.000 0.542 8 R N 1.602 121.990 120.500 -0.188 0.000 2.694 8 R HA 0.510 4.850 4.340 0.000 0.000 0.268 8 R C -1.086 174.855 176.300 -0.598 0.000 1.061 8 R CA 0.613 56.478 56.100 -0.391 0.000 1.133 8 R CB 0.280 30.336 30.300 -0.408 0.000 1.020 8 R HN 0.628 nan 8.270 nan 0.000 0.475 9 F N -0.374 119.505 119.950 -0.118 0.000 3.262 9 F HA 0.473 5.000 4.527 0.000 0.000 0.327 9 F C 0.540 176.318 175.800 -0.036 0.000 1.206 9 F CA 0.218 58.196 58.000 -0.036 0.000 0.930 9 F CB 0.537 39.549 39.000 0.021 0.000 1.513 9 F HN 0.795 nan 8.300 nan 0.000 0.519 10 G N 0.791 109.732 108.800 0.236 0.000 2.880 10 G HA2 -0.079 3.881 3.960 0.000 0.000 0.617 10 G HA3 -0.079 3.881 3.960 0.000 0.000 0.617 10 G C -0.440 174.505 174.900 0.074 0.000 1.493 10 G CA -0.502 44.663 45.100 0.109 0.000 0.916 10 G HN 0.730 nan 8.290 nan 0.000 0.553 11 S N -0.088 115.648 115.700 0.060 0.000 2.606 11 S HA 0.312 4.782 4.470 0.000 0.000 0.257 11 S C 0.987 175.608 174.600 0.036 0.000 1.327 11 S CA 0.293 58.520 58.200 0.045 0.000 0.984 11 S CB 0.740 63.969 63.200 0.049 0.000 0.941 11 S HN 0.851 nan 8.310 nan 0.000 0.576 12 K N 0.259 120.672 120.400 0.021 0.000 2.436 12 K HA -0.066 4.254 4.320 0.000 0.000 0.275 12 K C 0.140 176.778 176.600 0.063 0.000 0.999 12 K CA 0.126 56.399 56.287 -0.024 0.000 0.980 12 K CB -0.012 32.470 32.500 -0.031 0.000 0.919 12 K HN 0.733 nan 8.250 nan 0.000 0.484 13 H N -0.001 119.080 119.070 0.017 0.000 3.906 13 H HA -0.217 4.339 4.556 0.000 0.000 0.179 13 H C -0.411 174.934 175.328 0.027 0.000 0.941 13 H CA 1.387 57.447 56.048 0.021 0.000 1.232 13 H CB -0.976 28.796 29.762 0.017 0.000 1.037 13 H HN 0.666 nan 8.280 nan 0.000 0.362 14 N N 1.387 120.165 118.700 0.131 0.000 2.990 14 N HA 0.203 4.943 4.740 0.000 0.000 0.288 14 N C -2.909 172.681 175.510 0.133 0.000 1.624 14 N CA -1.807 51.323 53.050 0.134 0.000 0.961 14 N CB 0.619 39.200 38.487 0.157 0.000 1.259 14 N HN 0.044 nan 8.380 nan 0.000 0.489 15 P HA 0.093 nan 4.420 nan 0.000 0.267 15 P C -0.920 176.326 177.300 -0.089 0.000 1.205 15 P CA 0.458 63.518 63.100 -0.066 0.000 0.765 15 P CB 0.298 32.019 31.700 0.036 0.000 0.828 16 H N 1.853 120.862 119.070 -0.101 0.000 2.607 16 H HA 0.288 4.844 4.556 0.000 0.000 0.248 16 H C -0.350 175.047 175.328 0.116 0.000 1.355 16 H CA -0.335 55.748 56.048 0.058 0.000 1.524 16 H CB -0.249 29.554 29.762 0.067 0.000 1.563 16 H HN 0.330 nan 8.280 nan 0.000 0.509 17 Y N 0.979 121.470 120.300 0.318 0.000 2.394 17 Y HA 0.156 4.706 4.550 0.000 0.000 0.351 17 Y C 0.983 177.131 175.900 0.413 0.000 1.272 17 Y CA 0.152 58.464 58.100 0.353 0.000 1.508 17 Y CB 0.638 39.311 38.460 0.355 0.000 1.369 17 Y HN 0.359 nan 8.280 nan 0.000 0.639 18 R N 2.113 122.933 120.500 0.534 0.000 2.575 18 R HA 0.388 4.728 4.340 0.000 0.000 0.292 18 R C -1.662 174.794 176.300 0.260 0.000 1.246 18 R CA -0.444 55.904 56.100 0.414 0.000 0.973 18 R CB 0.293 30.877 30.300 0.474 0.000 1.187 18 R HN 0.725 nan 8.270 nan 0.000 0.478 19 I N 4.357 125.041 120.570 0.191 0.000 2.742 19 I HA 0.035 4.205 4.170 0.000 0.000 0.287 19 I C 0.074 176.197 176.117 0.011 0.000 1.186 19 I CA 0.485 61.834 61.300 0.081 0.000 1.417 19 I CB 0.669 38.691 38.000 0.036 0.000 1.377 19 I HN 0.274 nan 8.210 nan 0.000 0.556 20 V N 7.045 126.951 119.914 -0.014 0.000 3.225 20 V HA 0.462 4.582 4.120 0.000 0.000 0.293 20 V C -0.944 175.098 176.094 -0.086 0.000 1.405 20 V CA -0.734 61.507 62.300 -0.098 0.000 1.038 20 V CB 2.728 34.431 31.823 -0.200 0.000 1.123 20 V HN 0.464 nan 8.190 nan 0.000 0.447 21 V N 2.524 122.339 119.914 -0.165 0.000 2.427 21 V HA 0.996 5.116 4.120 0.000 0.000 0.286 21 V C 0.053 176.039 176.094 -0.181 0.000 1.034 21 V CA 0.771 62.916 62.300 -0.258 0.000 0.893 21 V CB 0.647 32.083 31.823 -0.645 0.000 0.982 21 V HN 1.334 nan 8.190 nan 0.000 0.452 22 T N 0.393 114.871 114.554 -0.128 0.000 2.589 22 T HA 0.493 4.843 4.350 0.000 0.000 0.261 22 T C -1.140 173.513 174.700 -0.079 0.000 0.936 22 T CA -0.261 61.801 62.100 -0.062 0.000 1.202 22 T CB 1.521 70.401 68.868 0.020 0.000 1.576 22 T HN 0.801 nan 8.240 nan 0.000 0.464 23 D N -0.684 119.693 120.400 -0.039 0.000 2.646 23 D HA 0.619 5.259 4.640 0.000 0.000 0.245 23 D C 1.139 177.427 176.300 -0.019 0.000 1.099 23 D CA -0.170 53.809 54.000 -0.034 0.000 0.849 23 D CB 2.338 43.121 40.800 -0.028 0.000 1.448 23 D HN 0.738 nan 8.370 nan 0.000 0.489 24 A N 4.070 126.880 122.820 -0.017 0.000 1.948 24 A HA -0.191 4.129 4.320 0.000 0.000 0.220 24 A C 1.596 179.175 177.584 -0.008 0.000 1.177 24 A CA 1.203 53.234 52.037 -0.011 0.000 0.636 24 A CB -0.288 18.706 19.000 -0.009 0.000 0.815 24 A HN 0.652 nan 8.150 nan 0.000 0.449 25 R N -0.642 119.852 120.500 -0.009 0.000 2.526 25 R HA 0.093 4.433 4.340 0.000 0.000 0.223 25 R C 0.197 176.492 176.300 -0.008 0.000 1.250 25 R CA 0.051 56.147 56.100 -0.007 0.000 1.227 25 R CB -0.102 30.193 30.300 -0.007 0.000 1.109 25 R HN 0.278 nan 8.270 nan 0.000 0.499 26 R N 1.226 121.722 120.500 -0.007 0.000 2.944 26 R HA 0.315 4.655 4.340 0.000 0.000 0.233 26 R C 0.250 176.546 176.300 -0.006 0.000 1.346 26 R CA -0.627 55.469 56.100 -0.006 0.000 1.082 26 R CB 0.736 31.035 30.300 -0.002 0.000 1.434 26 R HN -0.044 nan 8.270 nan 0.000 0.510 27 K N 0.279 120.674 120.400 -0.008 0.000 2.245 27 K HA 0.369 4.689 4.320 0.000 0.000 0.234 27 K C 0.866 177.460 176.600 -0.010 0.000 1.021 27 K CA -0.614 55.667 56.287 -0.011 0.000 0.898 27 K CB 1.416 33.905 32.500 -0.019 0.000 1.163 27 K HN 0.451 nan 8.250 nan 0.000 0.459 28 R N 0.202 120.692 120.500 -0.017 0.000 2.096 28 R HA -0.138 4.202 4.340 0.000 0.000 0.229 28 R C 0.440 176.707 176.300 -0.055 0.000 1.134 28 R CA 2.256 58.344 56.100 -0.020 0.000 0.917 28 R CB -0.376 29.909 30.300 -0.024 0.000 0.832 28 R HN 0.649 nan 8.270 nan 0.000 0.430 29 D N 0.413 120.752 120.400 -0.102 0.000 2.346 29 D HA 0.088 4.728 4.640 0.000 0.000 0.248 29 D C 0.193 176.441 176.300 -0.086 0.000 1.173 29 D CA 0.474 54.372 54.000 -0.169 0.000 0.878 29 D CB -0.087 40.597 40.800 -0.194 0.000 0.919 29 D HN 0.390 nan 8.370 nan 0.000 0.513 30 G N 0.216 108.993 108.800 -0.039 0.000 2.616 30 G HA2 0.090 4.050 3.960 0.000 0.000 0.268 30 G HA3 0.090 4.050 3.960 0.000 0.000 0.268 30 G C 0.112 174.984 174.900 -0.046 0.000 1.213 30 G CA -0.662 44.419 45.100 -0.032 0.000 0.926 30 G HN 0.084 nan 8.290 nan 0.000 0.523 31 K N -0.325 120.023 120.400 -0.087 0.000 2.448 31 K HA 0.176 4.496 4.320 0.000 0.000 0.278 31 K C -0.695 175.847 176.600 -0.097 0.000 1.009 31 K CA -0.108 56.068 56.287 -0.184 0.000 0.995 31 K CB 0.186 32.607 32.500 -0.131 0.000 0.917 31 K HN 0.562 nan 8.250 nan 0.000 0.481 32 Y N 1.634 121.954 120.300 0.032 0.000 2.587 32 Y HA 0.352 4.902 4.550 0.000 0.000 0.337 32 Y C 0.814 176.708 175.900 -0.010 0.000 1.065 32 Y CA -1.516 56.589 58.100 0.007 0.000 1.126 32 Y CB 0.610 39.091 38.460 0.035 0.000 1.279 32 Y HN 0.252 nan 8.280 nan 0.000 0.489 33 I N -0.063 120.625 120.570 0.197 0.000 2.406 33 I HA 0.038 4.208 4.170 0.000 0.000 0.249 33 I C 0.429 176.641 176.117 0.157 0.000 1.122 33 I CA 1.324 62.670 61.300 0.077 0.000 1.431 33 I CB -0.594 37.310 38.000 -0.160 0.000 1.087 33 I HN 0.769 nan 8.210 nan 0.000 0.424 34 E N 1.129 121.400 120.200 0.118 0.000 2.647 34 E HA 0.082 4.432 4.350 0.000 0.000 0.320 34 E C -1.099 175.458 176.600 -0.072 0.000 0.951 34 E CA -0.340 56.132 56.400 0.120 0.000 0.809 34 E CB 1.877 31.755 29.700 0.297 0.000 1.295 34 E HN 0.080 nan 8.360 nan 0.000 0.407 35 K N 5.636 125.918 120.400 -0.198 0.000 2.349 35 K HA 0.209 4.529 4.320 0.000 0.000 0.288 35 K C 1.322 177.882 176.600 -0.066 0.000 1.058 35 K CA -0.073 56.040 56.287 -0.289 0.000 0.953 35 K CB 0.291 32.585 32.500 -0.343 0.000 0.997 35 K HN 0.575 nan 8.250 nan 0.000 0.477 36 I N 0.762 121.309 120.570 -0.037 0.000 2.810 36 I HA 0.347 4.517 4.170 0.000 0.000 0.262 36 I C 0.768 176.858 176.117 -0.045 0.000 1.131 36 I CA -0.104 61.201 61.300 0.007 0.000 1.453 36 I CB 0.394 38.428 38.000 0.057 0.000 1.161 36 I HN 0.589 nan 8.210 nan 0.000 0.444 37 G N 0.056 108.822 108.800 -0.056 0.000 2.600 37 G HA2 0.538 4.498 3.960 0.000 0.000 0.293 37 G HA3 0.538 4.498 3.960 0.000 0.000 0.293 37 G C -1.776 173.115 174.900 -0.016 0.000 1.408 37 G CA -0.439 44.576 45.100 -0.143 0.000 0.782 37 G HN 0.318 nan 8.290 nan 0.000 0.482 38 Y N -1.771 118.592 120.300 0.104 0.000 2.686 38 Y HA 0.895 5.445 4.550 0.000 0.000 0.330 38 Y C -0.955 175.116 175.900 0.285 0.000 1.082 38 Y CA -2.482 55.729 58.100 0.185 0.000 1.158 38 Y CB 1.759 40.312 38.460 0.154 0.000 1.333 38 Y HN 0.888 nan 8.280 nan 0.000 0.519 39 Y N 0.222 120.801 120.300 0.466 0.000 2.409 39 Y HA 0.372 4.923 4.550 0.000 0.000 0.321 39 Y C -2.395 173.728 175.900 0.373 0.000 1.209 39 Y CA -1.313 57.008 58.100 0.369 0.000 1.086 39 Y CB 1.709 40.318 38.460 0.249 0.000 1.320 39 Y HN 0.826 nan 8.280 nan 0.000 0.440 40 D N 8.260 128.434 120.400 -0.377 0.000 2.440 40 D HA 0.406 5.046 4.640 0.000 0.000 0.239 40 D C -2.059 173.802 176.300 -0.732 0.000 1.084 40 D CA -2.558 51.173 54.000 -0.449 0.000 0.843 40 D CB 2.435 43.118 40.800 -0.194 0.000 1.097 40 D HN 0.365 nan 8.370 nan 0.000 0.531 41 P HA -0.090 nan 4.420 nan 0.000 0.218 41 P C 0.949 178.104 177.300 -0.242 0.000 1.149 41 P CA 0.733 63.660 63.100 -0.287 0.000 0.817 41 P CB 0.506 32.255 31.700 0.081 0.000 0.785 42 R N 0.006 120.365 120.500 -0.235 0.000 2.275 42 R HA 0.079 4.419 4.340 0.000 0.000 0.199 42 R C 0.427 176.567 176.300 -0.267 0.000 0.989 42 R CA 0.051 56.033 56.100 -0.197 0.000 1.016 42 R CB -0.391 29.834 30.300 -0.124 0.000 0.918 42 R HN 0.149 nan 8.270 nan 0.000 0.473 43 K N 0.694 120.895 120.400 -0.332 0.000 3.653 43 K HA -0.180 4.140 4.320 0.000 0.000 0.275 43 K C 0.857 177.347 176.600 -0.183 0.000 0.962 43 K CA 0.713 56.749 56.287 -0.418 0.000 0.773 43 K CB -1.575 30.296 32.500 -1.048 0.000 1.463 43 K HN 0.430 nan 8.250 nan 0.000 0.450 44 T N -2.953 111.577 114.554 -0.040 0.000 2.643 44 T HA -0.126 4.224 4.350 0.000 0.000 0.256 44 T C 1.343 176.085 174.700 0.070 0.000 1.061 44 T CA 1.208 63.316 62.100 0.013 0.000 1.163 44 T CB -0.317 68.581 68.868 0.050 0.000 0.865 44 T HN 0.559 nan 8.240 nan 0.000 0.407 45 T N 0.363 114.996 114.554 0.132 0.000 2.874 45 T HA 0.413 4.763 4.350 0.000 0.000 0.281 45 T C -2.019 172.843 174.700 0.269 0.000 0.994 45 T CA -1.823 60.369 62.100 0.154 0.000 1.015 45 T CB 1.077 70.020 68.868 0.125 0.000 1.028 45 T HN 0.091 nan 8.240 nan 0.000 0.523 46 P HA 0.146 nan 4.420 nan 0.000 0.251 46 P C -0.235 177.160 177.300 0.160 0.000 1.251 46 P CA 0.401 63.650 63.100 0.248 0.000 0.763 46 P CB 0.011 31.794 31.700 0.139 0.000 1.067 47 D N -0.411 120.094 120.400 0.175 0.000 2.696 47 D HA 0.039 4.679 4.640 0.000 0.000 0.269 47 D C 1.036 177.438 176.300 0.170 0.000 1.319 47 D CA -0.279 53.780 54.000 0.097 0.000 0.826 47 D CB -0.359 40.531 40.800 0.149 0.000 1.086 47 D HN 0.375 nan 8.370 nan 0.000 0.481 48 W N 1.041 122.413 121.300 0.120 0.000 3.223 48 W HA 0.308 4.968 4.660 0.000 0.000 0.249 48 W C -0.348 176.261 176.519 0.149 0.000 1.331 48 W CA -0.194 57.198 57.345 0.078 0.000 1.522 48 W CB -0.672 28.759 29.460 -0.048 0.000 1.098 48 W HN -0.069 nan 8.180 nan 0.000 0.729 49 L N 0.913 122.090 121.223 -0.076 0.000 2.643 49 L HA 0.572 4.912 4.340 0.000 0.000 0.256 49 L C -1.379 175.337 176.870 -0.257 0.000 0.931 49 L CA -0.993 53.784 54.840 -0.104 0.000 0.895 49 L CB 1.784 43.695 42.059 -0.246 0.000 1.430 49 L HN -0.101 nan 8.230 nan 0.000 0.419 50 K N 3.294 123.450 120.400 -0.406 0.000 2.589 50 K HA 0.759 5.079 4.320 0.000 0.000 0.265 50 K C -2.394 173.975 176.600 -0.386 0.000 0.935 50 K CA -0.411 55.603 56.287 -0.454 0.000 0.850 50 K CB 2.255 34.366 32.500 -0.649 0.000 1.372 50 K HN 0.488 nan 8.250 nan 0.000 0.420 51 V N 2.674 122.442 119.914 -0.244 0.000 2.711 51 V HA 0.170 4.290 4.120 0.000 0.000 0.304 51 V C -0.667 175.352 176.094 -0.125 0.000 1.097 51 V CA -0.982 61.216 62.300 -0.169 0.000 0.906 51 V CB 1.769 33.513 31.823 -0.131 0.000 1.015 51 V HN 0.776 nan 8.190 nan 0.000 0.427 52 D N 3.551 123.896 120.400 -0.093 0.000 2.541 52 D HA 0.036 4.676 4.640 0.000 0.000 0.231 52 D C 1.447 177.709 176.300 -0.063 0.000 1.163 52 D CA 0.252 54.212 54.000 -0.066 0.000 1.077 52 D CB 1.095 41.872 40.800 -0.039 0.000 1.110 52 D HN 0.552 nan 8.370 nan 0.000 0.499 53 V N 1.104 120.968 119.914 -0.084 0.000 2.546 53 V HA -0.216 3.904 4.120 0.000 0.000 0.254 53 V C 1.886 177.929 176.094 -0.085 0.000 1.076 53 V CA 1.138 63.379 62.300 -0.099 0.000 1.087 53 V CB -0.291 31.464 31.823 -0.113 0.000 0.674 53 V HN 0.228 nan 8.190 nan 0.000 0.470 54 E N 1.531 121.686 120.200 -0.074 0.000 2.005 54 E HA -0.183 4.167 4.350 0.000 0.000 0.198 54 E C 2.452 179.005 176.600 -0.078 0.000 1.010 54 E CA 2.015 58.370 56.400 -0.075 0.000 0.825 54 E CB -0.424 29.229 29.700 -0.080 0.000 0.769 54 E HN 0.669 nan 8.360 nan 0.000 0.456 55 R N 0.618 121.065 120.500 -0.089 0.000 2.193 55 R HA -0.011 4.329 4.340 0.000 0.000 0.229 55 R C 2.273 178.544 176.300 -0.048 0.000 1.110 55 R CA 0.856 56.876 56.100 -0.135 0.000 0.988 55 R CB -0.336 29.887 30.300 -0.128 0.000 0.871 55 R HN 0.108 nan 8.270 nan 0.000 0.458 56 A N 1.638 124.469 122.820 0.018 0.000 1.877 56 A HA -0.151 4.169 4.320 0.000 0.000 0.216 56 A C 2.075 179.670 177.584 0.017 0.000 1.186 56 A CA 1.035 53.109 52.037 0.063 0.000 0.620 56 A CB -0.291 18.695 19.000 -0.023 0.000 0.822 56 A HN 0.090 nan 8.150 nan 0.000 0.443 57 R N -1.794 118.680 120.500 -0.043 0.000 2.127 57 R HA -0.162 4.178 4.340 0.000 0.000 0.238 57 R C 1.959 178.240 176.300 -0.031 0.000 1.134 57 R CA 1.651 57.722 56.100 -0.049 0.000 0.975 57 R CB -0.878 29.388 30.300 -0.058 0.000 0.865 57 R HN 0.772 nan 8.270 nan 0.000 0.447 58 Y N -0.309 119.869 120.300 -0.203 0.000 2.133 58 Y HA -0.232 4.318 4.550 0.000 0.000 0.287 58 Y C 1.915 177.668 175.900 -0.245 0.000 1.134 58 Y CA 1.518 59.426 58.100 -0.320 0.000 1.133 58 Y CB -0.618 37.495 38.460 -0.577 0.000 0.987 58 Y HN 0.005 nan 8.280 nan 0.000 0.502 59 W N 0.067 121.363 121.300 -0.007 0.000 2.465 59 W HA -0.089 4.571 4.660 0.000 0.000 0.268 59 W C 1.917 178.374 176.519 -0.105 0.000 1.242 59 W CA 0.452 57.745 57.345 -0.086 0.000 1.248 59 W CB -0.133 29.345 29.460 0.031 0.000 1.118 59 W HN 0.099 nan 8.180 nan 0.000 0.587 60 L N -0.840 120.444 121.223 0.102 0.000 2.270 60 L HA -0.080 4.260 4.340 0.000 0.000 0.210 60 L C 2.631 179.493 176.870 -0.014 0.000 1.104 60 L CA 0.829 55.702 54.840 0.055 0.000 0.804 60 L CB -0.785 41.304 42.059 0.050 0.000 0.937 60 L HN -0.109 nan 8.230 nan 0.000 0.450 61 S N 0.340 115.984 115.700 -0.093 0.000 2.368 61 S HA -0.132 4.338 4.470 0.000 0.000 0.225 61 S C 1.825 176.342 174.600 -0.137 0.000 1.030 61 S CA 1.532 59.658 58.200 -0.123 0.000 0.999 61 S CB -0.142 62.954 63.200 -0.174 0.000 0.844 61 S HN 0.322 nan 8.310 nan 0.000 0.459 62 V N -1.020 118.769 119.914 -0.208 0.000 3.573 62 V HA 0.456 4.576 4.120 0.000 0.000 0.270 62 V C 0.996 177.073 176.094 -0.029 0.000 1.221 62 V CA 0.187 62.408 62.300 -0.132 0.000 1.163 62 V CB -1.529 30.196 31.823 -0.164 0.000 0.847 62 V HN 0.696 nan 8.190 nan 0.000 0.468 63 G N -0.085 108.710 108.800 -0.008 0.000 3.445 63 G HA2 0.375 4.335 3.960 0.000 0.000 0.634 63 G HA3 0.375 4.335 3.960 0.000 0.000 0.634 63 G C -0.324 174.604 174.900 0.046 0.000 0.909 63 G CA -0.044 45.070 45.100 0.023 0.000 0.740 63 G HN 2.069 nan 8.290 nan 0.000 0.441 64 A N 3.817 126.673 122.820 0.060 0.000 2.611 64 A HA 0.661 4.981 4.320 0.000 0.000 0.282 64 A C 0.008 177.619 177.584 0.045 0.000 1.114 64 A CA -0.500 51.567 52.037 0.050 0.000 0.800 64 A CB 1.005 20.048 19.000 0.071 0.000 1.325 64 A HN 0.819 nan 8.150 nan 0.000 0.411 65 Q N 2.319 122.135 119.800 0.027 0.000 2.244 65 Q HA 0.207 4.547 4.340 0.000 0.000 0.278 65 Q C -2.407 173.606 176.000 0.022 0.000 1.093 65 Q CA -0.758 55.060 55.803 0.026 0.000 0.916 65 Q CB 0.372 29.118 28.738 0.013 0.000 1.159 65 Q HN 0.451 nan 8.270 nan 0.000 0.384 66 P HA 0.188 nan 4.420 nan 0.000 0.281 66 P C -0.344 176.964 177.300 0.012 0.000 1.264 66 P CA -0.469 62.649 63.100 0.029 0.000 0.824 66 P CB 0.616 32.353 31.700 0.061 0.000 1.092 67 T N -0.148 114.406 114.554 -0.001 0.000 2.663 67 T HA -0.008 4.342 4.350 0.000 0.000 0.325 67 T C 1.030 175.719 174.700 -0.018 0.000 1.059 67 T CA 0.077 62.169 62.100 -0.014 0.000 1.039 67 T CB 0.025 68.877 68.868 -0.027 0.000 0.996 67 T HN 0.391 nan 8.240 nan 0.000 0.539 68 D N 0.939 121.322 120.400 -0.028 0.000 2.123 68 D HA -0.073 4.567 4.640 0.000 0.000 0.200 68 D C 2.417 178.689 176.300 -0.048 0.000 0.976 68 D CA 1.710 55.689 54.000 -0.035 0.000 0.831 68 D CB -0.444 40.335 40.800 -0.034 0.000 0.974 68 D HN 0.761 nan 8.370 nan 0.000 0.469 69 T N -1.711 112.803 114.554 -0.066 0.000 3.118 69 T HA 0.246 4.596 4.350 0.000 0.000 0.260 69 T C 1.757 176.381 174.700 -0.128 0.000 1.139 69 T CA 0.762 62.800 62.100 -0.104 0.000 1.085 69 T CB 0.265 69.052 68.868 -0.134 0.000 0.934 69 T HN 0.022 nan 8.240 nan 0.000 0.518 70 A N 1.674 124.446 122.820 -0.080 0.000 1.984 70 A HA 0.220 4.540 4.320 0.000 0.000 0.214 70 A C 2.556 180.139 177.584 -0.002 0.000 1.173 70 A CA 0.051 52.053 52.037 -0.059 0.000 0.673 70 A CB -0.283 18.701 19.000 -0.026 0.000 0.830 70 A HN 0.270 nan 8.150 nan 0.000 0.453 71 R N 0.162 120.673 120.500 0.018 0.000 2.091 71 R HA -0.155 4.185 4.340 0.000 0.000 0.238 71 R C 2.351 178.686 176.300 0.058 0.000 1.136 71 R CA 1.604 57.743 56.100 0.065 0.000 0.959 71 R CB -0.687 29.606 30.300 -0.012 0.000 0.856 71 R HN 0.688 nan 8.270 nan 0.000 0.437 72 R N 1.122 121.618 120.500 -0.007 0.000 2.083 72 R HA -0.117 4.223 4.340 0.000 0.000 0.237 72 R C 2.298 178.602 176.300 0.008 0.000 1.137 72 R CA 1.506 57.600 56.100 -0.010 0.000 0.951 72 R CB -0.415 29.858 30.300 -0.044 0.000 0.851 72 R HN 0.195 nan 8.270 nan 0.000 0.434 73 L N 0.842 122.037 121.223 -0.048 0.000 2.141 73 L HA -0.134 4.206 4.340 0.000 0.000 0.209 73 L C 2.475 179.347 176.870 0.004 0.000 1.094 73 L CA 0.876 55.680 54.840 -0.060 0.000 0.763 73 L CB -0.315 41.638 42.059 -0.176 0.000 0.908 73 L HN 0.252 nan 8.230 nan 0.000 0.437 74 L N -0.702 120.559 121.223 0.064 0.000 2.217 74 L HA -0.123 4.217 4.340 0.000 0.000 0.211 74 L C 2.755 179.763 176.870 0.230 0.000 1.107 74 L CA 0.777 55.668 54.840 0.083 0.000 0.783 74 L CB -0.448 41.674 42.059 0.104 0.000 0.919 74 L HN 0.232 nan 8.230 nan 0.000 0.442 75 R N 0.356 121.055 120.500 0.332 0.000 2.062 75 R HA -0.129 4.211 4.340 0.000 0.000 0.229 75 R C 2.234 178.623 176.300 0.148 0.000 1.128 75 R CA 1.235 57.518 56.100 0.306 0.000 0.960 75 R CB -0.037 30.340 30.300 0.128 0.000 0.855 75 R HN 0.390 nan 8.270 nan 0.000 0.432 76 Q N -0.651 119.202 119.800 0.088 0.000 2.364 76 Q HA -0.059 4.281 4.340 0.000 0.000 0.207 76 Q C 1.601 177.606 176.000 0.008 0.000 0.970 76 Q CA 1.114 56.948 55.803 0.052 0.000 0.888 76 Q CB 0.195 28.971 28.738 0.063 0.000 0.951 76 Q HN 0.383 nan 8.270 nan 0.000 0.469 77 A N 0.273 123.092 122.820 -0.001 0.000 2.178 77 A HA 0.291 4.611 4.320 0.000 0.000 0.211 77 A C 1.341 178.899 177.584 -0.044 0.000 1.157 77 A CA 0.619 52.625 52.037 -0.052 0.000 0.780 77 A CB -0.125 18.826 19.000 -0.081 0.000 0.828 77 A HN 0.375 nan 8.150 nan 0.000 0.476 78 G N -0.652 108.153 108.800 0.007 0.000 2.324 78 G HA2 -0.184 3.776 3.960 0.000 0.000 0.292 78 G HA3 -0.184 3.776 3.960 0.000 0.000 0.292 78 G C 0.556 175.414 174.900 -0.069 0.000 1.079 78 G CA 0.281 45.391 45.100 0.017 0.000 1.026 78 G HN 0.658 nan 8.290 nan 0.000 0.506 79 V N -1.024 118.761 119.914 -0.216 0.000 2.788 79 V HA 0.093 4.213 4.120 0.000 0.000 0.251 79 V C 2.146 177.938 176.094 -0.502 0.000 1.068 79 V CA 2.027 64.037 62.300 -0.484 0.000 1.090 79 V CB -0.463 30.862 31.823 -0.829 0.000 0.710 79 V HN 0.501 nan 8.190 nan 0.000 0.467 80 F N -0.457 119.487 119.950 -0.011 0.000 2.746 80 F HA 0.332 4.859 4.527 0.000 0.000 0.297 80 F C 1.331 177.126 175.800 -0.009 0.000 1.113 80 F CA -0.454 57.541 58.000 -0.008 0.000 1.367 80 F CB -0.125 38.870 39.000 -0.008 0.000 1.111 80 F HN -0.094 nan 8.300 nan 0.000 0.590 81 R N 2.270 122.854 120.500 0.141 0.000 2.643 81 R HA 0.064 4.404 4.340 0.000 0.000 0.270 81 R C 1.001 177.325 176.300 0.041 0.000 1.061 81 R CA 0.518 56.667 56.100 0.081 0.000 1.107 81 R CB 0.531 30.866 30.300 0.057 0.000 0.999 81 R HN 0.298 nan 8.270 nan 0.000 0.460 82 Q N 1.216 121.036 119.800 0.034 0.000 2.142 82 Q HA 0.074 4.414 4.340 0.000 0.000 0.216 82 Q C -0.477 175.531 176.000 0.014 0.000 0.708 82 Q CA -0.091 55.723 55.803 0.018 0.000 0.879 82 Q CB 0.124 28.874 28.738 0.019 0.000 1.261 82 Q HN 0.646 nan 8.270 nan 0.000 0.452 83 E N 0.000 120.210 120.200 0.017 0.000 2.725 83 E HA 0.000 4.350 4.350 0.000 0.000 0.291 83 E CA 0.000 56.407 56.400 0.012 0.000 0.976 83 E CB 0.000 29.706 29.700 0.010 0.000 0.812 83 E HN 0.000 nan 8.360 nan 0.000 0.440