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 3qby_1_C DATA FIRST_RESID 5 DATA SEQUENCE FKPGDLVFAK MKGYPHWPAR IDXXXXXXXX XPPNKYPIFF FGTHETAFLG DATA SEQUENCE PKDLFPYDKC KDKYGKPNKR KGFNEGLWEI QNNPH 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 5 F HA 0.000 nan 4.527 nan 0.000 0.279 5 F C 0.000 175.869 175.800 0.116 0.000 0.967 5 F CA 0.000 57.981 58.000 -0.031 0.000 1.383 5 F CB 0.000 38.759 39.000 -0.402 0.000 1.145 6 K N 0.964 121.527 120.400 0.273 0.000 2.477 6 K HA 0.906 5.224 4.320 -0.003 0.000 0.255 6 K C -3.349 173.347 176.600 0.160 0.000 0.952 6 K CA -2.202 54.203 56.287 0.196 0.000 0.826 6 K CB 1.508 34.078 32.500 0.117 0.000 1.331 6 K HN 0.245 nan 8.250 nan 0.000 0.437 7 P HA 0.154 nan 4.420 nan 0.000 0.258 7 P C 0.957 178.293 177.300 0.059 0.000 1.187 7 P CA 2.167 65.316 63.100 0.082 0.000 0.767 7 P CB 0.479 32.210 31.700 0.053 0.000 0.770 8 G N 2.741 111.585 108.800 0.073 0.000 2.259 8 G HA2 -0.181 3.777 3.960 -0.003 0.000 0.217 8 G HA3 -0.181 3.777 3.960 -0.003 0.000 0.217 8 G C -0.105 174.914 174.900 0.198 0.000 1.001 8 G CA -0.494 44.678 45.100 0.119 0.000 0.627 8 G HN 0.472 nan 8.290 nan 0.000 0.501 9 D N 1.515 122.007 120.400 0.152 0.000 2.531 9 D HA 0.339 4.977 4.640 -0.003 0.000 0.239 9 D C 1.102 177.490 176.300 0.147 0.000 1.144 9 D CA 0.447 54.554 54.000 0.178 0.000 0.869 9 D CB 0.539 41.484 40.800 0.241 0.000 1.160 9 D HN 0.412 nan 8.370 nan 0.000 0.484 10 L N 2.510 123.826 121.223 0.154 0.000 2.326 10 L HA 0.458 4.796 4.340 -0.003 0.000 0.278 10 L C 0.455 177.393 176.870 0.114 0.000 1.092 10 L CA -0.679 54.209 54.840 0.079 0.000 0.810 10 L CB 0.913 42.947 42.059 -0.042 0.000 1.153 10 L HN 0.176 nan 8.230 nan 0.000 0.439 11 V N -0.649 119.270 119.914 0.009 0.000 3.181 11 V HA 0.572 4.691 4.120 -0.003 0.000 0.308 11 V C -1.044 175.012 176.094 -0.063 0.000 1.214 11 V CA -0.978 61.358 62.300 0.062 0.000 1.053 11 V CB 2.148 33.936 31.823 -0.058 0.000 1.069 11 V HN 0.401 nan 8.190 nan 0.000 0.441 12 F N 1.280 121.439 119.950 0.348 0.000 2.420 12 F HA 0.861 5.386 4.527 -0.003 0.000 0.342 12 F C 0.681 176.678 175.800 0.327 0.000 1.113 12 F CA -0.059 58.140 58.000 0.332 0.000 1.059 12 F CB 1.768 40.967 39.000 0.332 0.000 1.128 12 F HN 0.905 nan 8.300 nan 0.000 0.475 13 A N 3.395 126.458 122.820 0.406 0.000 2.331 13 A HA 0.726 5.044 4.320 -0.003 0.000 0.320 13 A C -0.949 176.851 177.584 0.359 0.000 1.138 13 A CA -0.871 51.329 52.037 0.272 0.000 0.790 13 A CB 1.265 20.232 19.000 -0.055 0.000 1.206 13 A HN 0.582 nan 8.150 nan 0.000 0.470 14 K N 2.737 123.294 120.400 0.263 0.000 2.307 14 K HA 0.672 4.991 4.320 -0.003 0.000 0.263 14 K C -0.845 175.835 176.600 0.134 0.000 0.973 14 K CA 0.001 56.339 56.287 0.084 0.000 0.846 14 K CB 0.655 33.074 32.500 -0.136 0.000 1.100 14 K HN 0.738 nan 8.250 nan 0.000 0.438 15 M N 3.017 122.701 119.600 0.140 0.000 2.528 15 M HA 0.358 4.836 4.480 -0.003 0.000 0.321 15 M C -0.234 176.166 176.300 0.167 0.000 1.153 15 M CA -1.072 54.308 55.300 0.133 0.000 0.951 15 M CB 1.923 34.550 32.600 0.045 0.000 1.705 15 M HN 0.466 nan 8.290 nan 0.000 0.451 16 K N 0.816 121.293 120.400 0.127 0.000 2.491 16 K HA 0.132 4.450 4.320 -0.003 0.000 0.279 16 K C 0.861 177.513 176.600 0.087 0.000 1.026 16 K CA 1.453 57.791 56.287 0.086 0.000 1.070 16 K CB 0.124 32.659 32.500 0.058 0.000 0.887 16 K HN 0.931 nan 8.250 nan 0.000 0.481 17 G N 2.878 111.663 108.800 -0.026 0.000 2.175 17 G HA2 -0.251 3.707 3.960 -0.003 0.000 0.244 17 G HA3 -0.251 3.707 3.960 -0.003 0.000 0.244 17 G C -0.873 173.730 174.900 -0.494 0.000 0.982 17 G CA 0.055 45.004 45.100 -0.252 0.000 0.641 17 G HN 0.588 nan 8.290 nan 0.000 0.527 18 Y N 0.431 120.743 120.300 0.020 0.000 2.524 18 Y HA 0.600 5.149 4.550 -0.001 0.000 0.347 18 Y C -2.100 173.878 175.900 0.130 0.000 1.005 18 Y CA -2.152 56.013 58.100 0.108 0.000 1.025 18 Y CB 2.155 40.662 38.460 0.079 0.000 1.275 18 Y HN -0.022 nan 8.280 nan 0.000 0.460 19 P HA 0.058 nan 4.420 nan 0.000 0.272 19 P C -0.932 176.575 177.300 0.344 0.000 1.240 19 P CA -0.202 63.041 63.100 0.239 0.000 0.791 19 P CB 0.615 32.367 31.700 0.088 0.000 0.978 20 H N -0.250 118.890 119.070 0.116 0.000 3.187 20 H HA -0.028 4.526 4.556 -0.003 0.000 0.286 20 H C -0.270 175.354 175.328 0.494 0.000 0.944 20 H CA 1.160 57.236 56.048 0.047 0.000 1.429 20 H CB -0.211 29.058 29.762 -0.823 0.000 1.483 20 H HN 0.396 nan 8.280 nan 0.000 0.555 21 W N 6.458 128.056 121.300 0.497 0.000 2.587 21 W HA 0.234 4.891 4.660 -0.004 0.000 0.324 21 W C -2.694 173.993 176.519 0.280 0.000 1.040 21 W CA -2.884 54.722 57.345 0.434 0.000 1.222 21 W CB 2.010 31.714 29.460 0.406 0.000 1.381 21 W HN 0.449 nan 8.180 nan 0.000 0.483 22 P HA 0.224 nan 4.420 nan 0.000 0.267 22 P C -0.810 176.659 177.300 0.283 0.000 1.205 22 P CA 0.570 63.656 63.100 -0.024 0.000 0.765 22 P CB 1.361 32.943 31.700 -0.197 0.000 0.828 23 A N 3.606 126.481 122.820 0.092 0.000 2.581 23 A HA 0.792 5.110 4.320 -0.003 0.000 0.290 23 A C -0.890 176.572 177.584 -0.202 0.000 1.119 23 A CA -0.820 51.061 52.037 -0.260 0.000 0.670 23 A CB 1.705 20.385 19.000 -0.534 0.000 1.280 23 A HN 0.668 nan 8.150 nan 0.000 0.425 24 R N 0.144 120.431 120.500 -0.355 0.000 2.808 24 R HA 0.712 5.050 4.340 -0.003 0.000 0.272 24 R C -1.267 174.935 176.300 -0.162 0.000 0.995 24 R CA -0.850 55.161 56.100 -0.149 0.000 0.917 24 R CB 0.944 31.211 30.300 -0.055 0.000 1.217 24 R HN 0.466 nan 8.270 nan 0.000 0.471 25 I N 2.083 122.600 120.570 -0.088 0.000 2.471 25 I HA 0.123 4.291 4.170 -0.003 0.000 0.286 25 I C 0.270 176.386 176.117 -0.003 0.000 1.079 25 I CA 0.066 61.336 61.300 -0.050 0.000 1.398 25 I CB 0.357 38.366 38.000 0.015 0.000 1.403 25 I HN 0.708 nan 8.210 nan 0.000 0.530 37 P HA 0.044 nan 4.420 nan 0.000 0.258 37 P C 0.671 177.907 177.300 -0.107 0.000 1.172 37 P CA 0.456 63.486 63.100 -0.117 0.000 0.762 37 P CB 0.265 31.920 31.700 -0.076 0.000 0.764 38 N N 1.766 120.390 118.700 -0.126 0.000 2.716 38 N HA -0.193 4.545 4.740 -0.003 0.000 0.250 38 N C -0.849 174.591 175.510 -0.116 0.000 1.033 38 N CA 0.987 53.960 53.050 -0.129 0.000 0.727 38 N CB -0.697 37.759 38.487 -0.053 0.000 0.950 38 N HN 0.294 nan 8.380 nan 0.000 0.541 39 K N 1.065 121.366 120.400 -0.165 0.000 2.259 39 K HA 0.316 4.634 4.320 -0.003 0.000 0.252 39 K C -0.354 176.194 176.600 -0.088 0.000 0.936 39 K CA -0.476 55.780 56.287 -0.051 0.000 0.810 39 K CB 0.933 33.423 32.500 -0.017 0.000 1.143 39 K HN 0.097 nan 8.250 nan 0.000 0.427 40 Y N 2.042 122.407 120.300 0.108 0.000 2.320 40 Y HA 0.236 4.783 4.550 -0.003 0.000 0.324 40 Y C -1.713 174.344 175.900 0.263 0.000 1.190 40 Y CA -2.089 56.086 58.100 0.125 0.000 1.215 40 Y CB 0.853 39.312 38.460 -0.001 0.000 1.221 40 Y HN 0.343 nan 8.280 nan 0.000 0.486 41 P HA 0.134 nan 4.420 nan 0.000 0.282 41 P C -0.850 176.445 177.300 -0.009 0.000 1.262 41 P CA 0.204 63.392 63.100 0.147 0.000 0.773 41 P CB 0.782 32.575 31.700 0.154 0.000 0.879 42 I N 4.660 125.136 120.570 -0.158 0.000 2.433 42 I HA 0.344 4.512 4.170 -0.003 0.000 0.292 42 I C -0.173 175.746 176.117 -0.330 0.000 1.001 42 I CA -0.987 60.126 61.300 -0.312 0.000 1.119 42 I CB 1.016 38.715 38.000 -0.502 0.000 1.289 42 I HN 0.279 nan 8.210 nan 0.000 0.438 43 F N 7.018 126.666 119.950 -0.503 0.000 2.388 43 F HA 0.552 5.078 4.527 -0.002 0.000 0.358 43 F C -1.010 174.420 175.800 -0.617 0.000 1.122 43 F CA -0.742 56.996 58.000 -0.437 0.000 1.056 43 F CB 0.801 39.574 39.000 -0.377 0.000 1.155 43 F HN 0.184 nan 8.300 nan 0.000 0.461 44 F N 6.668 126.052 119.950 -0.943 0.000 2.411 44 F HA 0.350 4.876 4.527 -0.002 0.000 0.355 44 F C -0.161 175.123 175.800 -0.860 0.000 1.117 44 F CA -0.474 57.085 58.000 -0.736 0.000 1.139 44 F CB 0.360 38.939 39.000 -0.702 0.000 1.120 44 F HN 0.269 nan 8.300 nan 0.000 0.493 45 F N 1.605 121.481 119.950 -0.124 0.000 2.545 45 F HA 0.378 4.903 4.527 -0.003 0.000 0.348 45 F C 1.463 177.314 175.800 0.085 0.000 1.163 45 F CA 0.941 58.948 58.000 0.011 0.000 1.331 45 F CB 0.117 39.136 39.000 0.032 0.000 1.138 45 F HN 0.728 nan 8.300 nan 0.000 0.602 46 G N 0.582 109.507 108.800 0.208 0.000 4.526 46 G HA2 -0.409 3.549 3.960 -0.003 0.000 0.217 46 G HA3 -0.409 3.549 3.960 -0.003 0.000 0.217 46 G C 1.249 175.872 174.900 -0.461 0.000 1.428 46 G CA 0.708 45.789 45.100 -0.031 0.000 0.928 46 G HN 0.952 nan 8.290 nan 0.000 0.639 47 T N -2.161 112.237 114.554 -0.260 0.000 2.985 47 T HA 0.181 4.529 4.350 -0.003 0.000 0.266 47 T C 1.201 175.674 174.700 -0.378 0.000 1.076 47 T CA 1.559 63.463 62.100 -0.327 0.000 1.135 47 T CB -0.472 68.201 68.868 -0.325 0.000 0.890 47 T HN 1.543 nan 8.240 nan 0.000 0.480 48 H N 0.987 119.912 119.070 -0.242 0.000 2.862 48 H HA -0.104 4.451 4.556 -0.003 0.000 0.290 48 H C -0.123 175.039 175.328 -0.277 0.000 1.211 48 H CA 0.404 56.236 56.048 -0.360 0.000 1.140 48 H CB -2.167 27.633 29.762 0.063 0.000 1.341 48 H HN 0.606 nan 8.280 nan 0.000 0.392 49 E N 1.054 121.095 120.200 -0.265 0.000 2.280 49 E HA 0.450 4.798 4.350 -0.003 0.000 0.261 49 E C 0.634 177.186 176.600 -0.080 0.000 1.088 49 E CA -0.061 56.232 56.400 -0.179 0.000 0.915 49 E CB 1.217 30.724 29.700 -0.322 0.000 1.141 49 E HN 0.338 nan 8.360 nan 0.000 0.433 50 T N -1.967 112.561 114.554 -0.042 0.000 2.907 50 T HA 0.822 5.170 4.350 -0.003 0.000 0.292 50 T C -0.641 174.018 174.700 -0.068 0.000 1.043 50 T CA -0.879 61.206 62.100 -0.025 0.000 1.003 50 T CB 1.800 70.618 68.868 -0.082 0.000 1.084 50 T HN 0.526 nan 8.240 nan 0.000 0.483 51 A N 1.139 123.922 122.820 -0.061 0.000 2.583 51 A HA 0.830 5.149 4.320 -0.003 0.000 0.289 51 A C -1.834 175.584 177.584 -0.277 0.000 1.151 51 A CA -0.979 50.991 52.037 -0.111 0.000 0.695 51 A CB 1.147 20.219 19.000 0.120 0.000 1.290 51 A HN 0.681 nan 8.150 nan 0.000 0.419 52 F N 0.333 120.314 119.950 0.051 0.000 2.427 52 F HA 0.702 5.227 4.527 -0.003 0.000 0.346 52 F C -0.067 175.765 175.800 0.053 0.000 1.120 52 F CA -0.498 57.526 58.000 0.040 0.000 1.033 52 F CB 1.525 40.538 39.000 0.023 0.000 1.126 52 F HN 0.336 nan 8.300 nan 0.000 0.462 53 L N 2.208 123.587 121.223 0.260 0.000 2.409 53 L HA 0.692 5.030 4.340 -0.003 0.000 0.262 53 L C 0.405 177.398 176.870 0.204 0.000 0.992 53 L CA -1.068 53.879 54.840 0.178 0.000 0.817 53 L CB 2.188 44.311 42.059 0.107 0.000 1.350 53 L HN 0.699 nan 8.230 nan 0.000 0.411 54 G N 0.854 109.750 108.800 0.160 0.000 2.599 54 G HA2 0.329 4.287 3.960 -0.003 0.000 0.264 54 G HA3 0.329 4.287 3.960 -0.003 0.000 0.264 54 G C -1.711 173.294 174.900 0.175 0.000 1.200 54 G CA -0.867 44.341 45.100 0.181 0.000 0.896 54 G HN 0.475 nan 8.290 nan 0.000 0.536 55 P HA -0.065 nan 4.420 nan 0.000 0.220 55 P C 1.834 179.151 177.300 0.029 0.000 1.148 55 P CA 1.935 65.139 63.100 0.173 0.000 0.803 55 P CB 0.100 32.005 31.700 0.341 0.000 0.782 56 K N 0.683 121.106 120.400 0.039 0.000 2.211 56 K HA -0.159 4.159 4.320 -0.003 0.000 0.204 56 K C 1.538 178.101 176.600 -0.062 0.000 1.047 56 K CA 1.904 58.187 56.287 -0.006 0.000 0.935 56 K CB -1.593 30.941 32.500 0.057 0.000 0.728 56 K HN 0.229 nan 8.250 nan 0.000 0.452 57 D N -0.491 119.903 120.400 -0.011 0.000 2.340 57 D HA 0.172 4.810 4.640 -0.003 0.000 0.220 57 D C -0.055 176.270 176.300 0.043 0.000 1.039 57 D CA 0.140 54.194 54.000 0.090 0.000 0.866 57 D CB 0.122 40.991 40.800 0.114 0.000 0.913 57 D HN 0.425 nan 8.370 nan 0.000 0.523 58 L N 0.073 121.119 121.223 -0.295 0.000 2.346 58 L HA 0.486 4.825 4.340 -0.003 0.000 0.274 58 L C -0.847 175.770 176.870 -0.422 0.000 1.007 58 L CA -0.829 53.823 54.840 -0.313 0.000 0.818 58 L CB 1.546 43.155 42.059 -0.750 0.000 1.284 58 L HN -0.277 nan 8.230 nan 0.000 0.424 59 F N 2.029 122.114 119.950 0.225 0.000 2.562 59 F HA 0.410 4.935 4.527 -0.003 0.000 0.319 59 F C -2.303 173.763 175.800 0.443 0.000 1.154 59 F CA -2.262 55.979 58.000 0.401 0.000 0.931 59 F CB 1.746 41.045 39.000 0.499 0.000 1.198 59 F HN 0.205 nan 8.300 nan 0.000 0.444 60 P HA -0.073 nan 4.420 nan 0.000 0.264 60 P C 0.342 177.918 177.300 0.460 0.000 1.193 60 P CA 0.252 63.628 63.100 0.460 0.000 0.763 60 P CB 0.424 32.306 31.700 0.302 0.000 0.810 61 Y N 4.234 124.682 120.300 0.247 0.000 2.128 61 Y HA -0.326 4.222 4.550 -0.003 0.000 0.284 61 Y C 2.421 178.460 175.900 0.233 0.000 1.154 61 Y CA 2.922 61.127 58.100 0.176 0.000 1.149 61 Y CB -1.157 37.275 38.460 -0.047 0.000 0.976 61 Y HN 0.446 nan 8.280 nan 0.000 0.505 62 D N -0.530 119.900 120.400 0.051 0.000 2.144 62 D HA -0.202 4.436 4.640 -0.003 0.000 0.199 62 D C 2.210 178.492 176.300 -0.030 0.000 0.984 62 D CA 1.855 55.814 54.000 -0.068 0.000 0.834 62 D CB -0.883 39.937 40.800 0.034 0.000 0.955 62 D HN 0.237 nan 8.370 nan 0.000 0.465 63 K N -0.878 119.564 120.400 0.070 0.000 2.097 63 K HA -0.014 4.305 4.320 -0.003 0.000 0.205 63 K C 1.831 178.461 176.600 0.049 0.000 1.050 63 K CA 1.399 57.729 56.287 0.071 0.000 0.938 63 K CB -0.783 31.792 32.500 0.125 0.000 0.718 63 K HN 0.758 nan 8.250 nan 0.000 0.442 64 C N 0.752 120.125 119.300 0.122 0.000 3.336 64 C HA 0.346 4.804 4.460 -0.003 0.000 0.291 64 C C 2.111 177.037 174.990 -0.107 0.000 1.363 64 C CA -0.147 58.880 59.018 0.014 0.000 1.737 64 C CB -0.210 27.659 27.740 0.214 0.000 2.274 64 C HN 0.749 nan 8.230 nan 0.000 0.663 65 K N 2.196 122.617 120.400 0.035 0.000 2.103 65 K HA -0.145 4.173 4.320 -0.003 0.000 0.207 65 K C 1.443 177.968 176.600 -0.126 0.000 1.048 65 K CA 2.332 58.634 56.287 0.025 0.000 0.930 65 K CB -0.741 31.589 32.500 -0.284 0.000 0.716 65 K HN 0.440 nan 8.250 nan 0.000 0.444 66 D N 2.037 122.342 120.400 -0.158 0.000 2.158 66 D HA -0.221 4.417 4.640 -0.003 0.000 0.197 66 D C 1.963 178.121 176.300 -0.236 0.000 0.995 66 D CA 1.960 55.864 54.000 -0.159 0.000 0.846 66 D CB -0.320 40.396 40.800 -0.141 0.000 0.941 66 D HN 0.541 nan 8.370 nan 0.000 0.456 67 K N -1.919 118.239 120.400 -0.403 0.000 2.078 67 K HA 0.037 4.356 4.320 -0.003 0.000 0.203 67 K C 1.494 177.722 176.600 -0.621 0.000 1.043 67 K CA 0.635 56.560 56.287 -0.603 0.000 0.960 67 K CB 0.125 32.047 32.500 -0.963 0.000 0.761 67 K HN 0.483 nan 8.250 nan 0.000 0.448 68 Y N -0.500 119.445 120.300 -0.591 0.000 2.458 68 Y HA 0.291 4.839 4.550 -0.003 0.000 0.254 68 Y C 1.161 176.782 175.900 -0.465 0.000 1.120 68 Y CA -0.155 57.498 58.100 -0.744 0.000 1.282 68 Y CB 0.377 38.013 38.460 -1.374 0.000 1.109 68 Y HN 0.021 nan 8.280 nan 0.000 0.526 69 G N 1.270 110.001 108.800 -0.116 0.000 3.101 69 G HA2 0.452 4.410 3.960 -0.003 0.000 0.272 69 G HA3 0.452 4.410 3.960 -0.003 0.000 0.272 69 G C -0.044 174.963 174.900 0.178 0.000 0.801 69 G CA 0.191 45.475 45.100 0.306 0.000 1.978 69 G HN 0.275 nan 8.290 nan 0.000 0.591 70 K N 1.729 122.245 120.400 0.193 0.000 2.502 70 K HA 0.829 5.147 4.320 -0.003 0.000 0.257 70 K C -3.190 173.493 176.600 0.139 0.000 0.938 70 K CA -1.654 54.698 56.287 0.109 0.000 0.819 70 K CB 1.431 33.937 32.500 0.010 0.000 1.333 70 K HN 0.177 nan 8.250 nan 0.000 0.434 71 P HA 0.271 nan 4.420 nan 0.000 0.269 71 P C -0.838 176.379 177.300 -0.139 0.000 1.215 71 P CA -0.424 62.717 63.100 0.067 0.000 0.780 71 P CB 0.571 32.304 31.700 0.055 0.000 0.898 72 N N 1.362 119.904 118.700 -0.264 0.000 2.277 72 N HA 0.139 4.877 4.740 -0.003 0.000 0.286 72 N C 0.193 175.565 175.510 -0.231 0.000 1.140 72 N CA -0.479 52.277 53.050 -0.490 0.000 0.799 72 N CB 1.513 39.179 38.487 -1.369 0.000 1.596 72 N HN 0.063 nan 8.380 nan 0.000 0.473 73 K N 0.875 121.181 120.400 -0.157 0.000 2.459 73 K HA 0.130 4.448 4.320 -0.003 0.000 0.193 73 K C 0.110 176.710 176.600 0.001 0.000 1.030 73 K CA 0.047 56.303 56.287 -0.051 0.000 1.026 73 K CB 0.139 32.616 32.500 -0.039 0.000 0.809 73 K HN 0.331 nan 8.250 nan 0.000 0.504 74 R N 2.004 122.497 120.500 -0.010 0.000 2.585 74 R HA 0.009 4.347 4.340 -0.003 0.000 0.275 74 R C 0.532 176.986 176.300 0.257 0.000 1.018 74 R CA 0.181 56.372 56.100 0.151 0.000 1.072 74 R CB -0.604 29.859 30.300 0.272 0.000 0.953 74 R HN 0.059 nan 8.270 nan 0.000 0.419 75 K N 1.332 121.890 120.400 0.263 0.000 2.491 75 K HA 0.194 4.513 4.320 -0.003 0.000 0.279 75 K C 1.361 178.172 176.600 0.351 0.000 1.026 75 K CA 0.633 57.059 56.287 0.233 0.000 1.070 75 K CB -0.778 31.814 32.500 0.155 0.000 0.887 75 K HN 0.809 nan 8.250 nan 0.000 0.481 76 G N 1.272 110.222 108.800 0.249 0.000 2.225 76 G HA2 -0.302 3.656 3.960 -0.003 0.000 0.254 76 G HA3 -0.302 3.656 3.960 -0.003 0.000 0.254 76 G C 1.064 176.127 174.900 0.272 0.000 0.988 76 G CA 0.901 46.152 45.100 0.251 0.000 0.625 76 G HN 1.097 nan 8.290 nan 0.000 0.527 77 F N 2.156 122.125 119.950 0.031 0.000 2.051 77 F HA -0.049 4.477 4.527 -0.003 0.000 0.296 77 F C 2.462 178.167 175.800 -0.160 0.000 1.122 77 F CA 2.416 60.190 58.000 -0.377 0.000 1.201 77 F CB -0.146 38.494 39.000 -0.600 0.000 0.978 77 F HN 0.200 nan 8.300 nan 0.000 0.472 78 N N 0.443 119.265 118.700 0.203 0.000 2.166 78 N HA -0.212 4.526 4.740 -0.003 0.000 0.186 78 N C 1.818 177.396 175.510 0.114 0.000 1.019 78 N CA 1.423 54.572 53.050 0.165 0.000 0.856 78 N CB -0.692 37.888 38.487 0.154 0.000 0.993 78 N HN 0.515 nan 8.380 nan 0.000 0.426 79 E N 0.533 120.792 120.200 0.099 0.000 2.097 79 E HA -0.150 4.198 4.350 -0.003 0.000 0.196 79 E C 1.981 178.677 176.600 0.161 0.000 1.000 79 E CA 1.450 57.923 56.400 0.123 0.000 0.804 79 E CB -0.328 29.423 29.700 0.085 0.000 0.740 79 E HN 0.368 nan 8.360 nan 0.000 0.454 80 G N 1.169 110.009 108.800 0.067 0.000 2.446 80 G HA2 -0.271 3.687 3.960 -0.003 0.000 0.217 80 G HA3 -0.271 3.687 3.960 -0.003 0.000 0.217 80 G C 1.578 176.412 174.900 -0.111 0.000 1.168 80 G CA 0.949 46.072 45.100 0.039 0.000 0.771 80 G HN 0.238 nan 8.290 nan 0.000 0.551 81 L N -1.398 119.725 121.223 -0.167 0.000 2.042 81 L HA -0.085 4.253 4.340 -0.003 0.000 0.210 81 L C 2.613 179.461 176.870 -0.038 0.000 1.076 81 L CA 1.418 56.203 54.840 -0.091 0.000 0.749 81 L CB -0.370 41.715 42.059 0.044 0.000 0.893 81 L HN 0.480 nan 8.230 nan 0.000 0.432 82 W N 1.334 122.573 121.300 -0.101 0.000 2.355 82 W HA -0.197 4.461 4.660 -0.003 0.000 0.309 82 W C 2.440 178.859 176.519 -0.167 0.000 1.206 82 W CA 1.706 58.999 57.345 -0.087 0.000 1.284 82 W CB 0.007 29.447 29.460 -0.033 0.000 1.145 82 W HN 0.077 nan 8.180 nan 0.000 0.502 83 E N 0.181 120.407 120.200 0.043 0.000 2.051 83 E HA -0.279 4.069 4.350 -0.003 0.000 0.192 83 E C 2.188 178.284 176.600 -0.840 0.000 0.991 83 E CA 1.726 57.975 56.400 -0.251 0.000 0.799 83 E CB -0.597 29.125 29.700 0.037 0.000 0.748 83 E HN 0.372 nan 8.360 nan 0.000 0.449 84 I N 0.773 120.680 120.570 -1.106 0.000 2.361 84 I HA -0.322 3.846 4.170 -0.003 0.000 0.251 84 I C 2.449 178.047 176.117 -0.865 0.000 1.133 84 I CA 1.300 61.801 61.300 -1.331 0.000 1.413 84 I CB 0.093 37.334 38.000 -1.264 0.000 1.073 84 I HN 0.139 nan 8.210 nan 0.000 0.424 85 Q N 0.086 119.534 119.800 -0.587 0.000 2.250 85 Q HA -0.093 4.246 4.340 -0.003 0.000 0.200 85 Q C 1.413 177.147 176.000 -0.444 0.000 0.941 85 Q CA 1.429 57.016 55.803 -0.360 0.000 0.872 85 Q CB 0.279 28.895 28.738 -0.204 0.000 0.965 85 Q HN 0.569 nan 8.270 nan 0.000 0.480 86 N N -0.598 117.683 118.700 -0.698 0.000 2.460 86 N HA 0.050 4.788 4.740 -0.003 0.000 0.193 86 N C -0.312 174.838 175.510 -0.600 0.000 1.080 86 N CA 0.093 52.685 53.050 -0.763 0.000 0.869 86 N CB 0.756 38.447 38.487 -1.327 0.000 1.201 86 N HN -0.072 nan 8.380 nan 0.000 0.457 87 N N 0.051 118.403 118.700 -0.580 0.000 2.711 87 N HA 0.230 4.968 4.740 -0.003 0.000 0.263 87 N C -2.452 172.896 175.510 -0.271 0.000 1.667 87 N CA -1.389 51.488 53.050 -0.289 0.000 0.785 87 N CB 1.003 39.435 38.487 -0.092 0.000 1.231 87 N HN -0.033 nan 8.380 nan 0.000 0.503 88 P HA 0.075 nan 4.420 nan 0.000 0.236 88 P C -0.208 176.884 177.300 -0.346 0.000 1.177 88 P CA 0.997 63.779 63.100 -0.530 0.000 0.773 88 P CB 0.392 31.635 31.700 -0.760 0.000 0.878 89 H N 0.000 119.100 119.070 0.050 0.000 2.539 89 H HA 0.000 4.554 4.556 -0.003 0.000 0.296 89 H CA 0.000 56.065 56.048 0.028 0.000 1.023 89 H CB 0.000 29.761 29.762 -0.003 0.000 1.292 89 H HN 0.000 nan 8.280 nan 0.000 0.496