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 1sfk_1_F DATA FIRST_RESID 24 DATA SEQUENCE LSLTGLKRAM LSLIDGRGPT RFVLALLAFF RFTAIAPTRA VLDRWRSVNK DATA SEQUENCE QTAMKHLLSF KKELGTLTSA INR 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 24 L HA 0.000 nan 4.340 nan 0.000 0.000 24 L C 0.000 176.883 176.870 0.021 0.000 0.000 24 L CA 0.000 54.849 54.840 0.015 0.000 0.000 24 L CB 0.000 42.064 42.059 0.008 0.000 0.000 25 S N -0.315 115.393 115.700 0.015 0.000 2.497 25 S HA 0.154 4.624 4.470 0.000 0.000 0.221 25 S C 1.527 176.136 174.600 0.015 0.000 1.037 25 S CA 0.723 58.932 58.200 0.016 0.000 0.920 25 S CB 0.199 63.399 63.200 0.001 0.000 0.800 25 S HN 0.472 nan 8.310 nan 0.000 0.505 26 L N 1.850 123.077 121.223 0.008 0.000 1.994 26 L HA -0.145 4.195 4.340 0.000 0.000 0.208 26 L C 2.560 179.433 176.870 0.005 0.000 1.071 26 L CA 1.502 56.344 54.840 0.003 0.000 0.745 26 L CB -0.844 41.214 42.059 -0.001 0.000 0.892 26 L HN 0.230 nan 8.230 nan 0.000 0.431 27 T N -0.500 114.059 114.554 0.008 0.000 2.624 27 T HA -0.229 4.121 4.350 0.000 0.000 0.268 27 T C 1.558 176.269 174.700 0.018 0.000 1.041 27 T CA 1.675 63.778 62.100 0.005 0.000 1.159 27 T CB -0.717 68.157 68.868 0.011 0.000 0.863 27 T HN 0.681 nan 8.240 nan 0.000 0.434 28 G N 0.580 109.415 108.800 0.059 0.000 2.442 28 G HA2 -0.144 3.816 3.960 0.000 0.000 0.219 28 G HA3 -0.144 3.816 3.960 0.000 0.000 0.219 28 G C 1.493 176.481 174.900 0.146 0.000 1.141 28 G CA 0.664 45.853 45.100 0.149 0.000 0.763 28 G HN 0.367 nan 8.290 nan 0.000 0.554 29 L N 0.693 121.952 121.223 0.060 0.000 1.973 29 L HA 0.037 4.377 4.340 0.000 0.000 0.208 29 L C 2.827 179.700 176.870 0.004 0.000 1.073 29 L CA 1.642 56.500 54.840 0.031 0.000 0.746 29 L CB -0.434 41.628 42.059 0.004 0.000 0.891 29 L HN 0.036 nan 8.230 nan 0.000 0.433 30 K N -0.504 119.886 120.400 -0.017 0.000 2.044 30 K HA -0.260 4.060 4.320 0.000 0.000 0.210 30 K C 2.166 178.715 176.600 -0.085 0.000 1.049 30 K CA 1.665 57.928 56.287 -0.040 0.000 0.927 30 K CB -0.720 31.759 32.500 -0.036 0.000 0.713 30 K HN 0.305 nan 8.250 nan 0.000 0.443 31 R N 0.816 121.239 120.500 -0.127 0.000 2.119 31 R HA -0.191 4.149 4.340 0.000 0.000 0.246 31 R C 2.260 178.303 176.300 -0.428 0.000 1.146 31 R CA 1.699 57.614 56.100 -0.308 0.000 0.962 31 R CB -0.229 29.824 30.300 -0.411 0.000 0.863 31 R HN 0.260 nan 8.270 nan 0.000 0.442 32 A N 0.959 123.653 122.820 -0.210 0.000 1.841 32 A HA -0.204 4.116 4.320 0.000 0.000 0.214 32 A C 2.243 179.822 177.584 -0.008 0.000 1.195 32 A CA 1.484 53.527 52.037 0.010 0.000 0.611 32 A CB -0.698 18.445 19.000 0.238 0.000 0.835 32 A HN 0.502 nan 8.150 nan 0.000 0.443 33 M N -0.547 119.048 119.600 -0.008 0.000 2.089 33 M HA -0.200 4.280 4.480 0.000 0.000 0.257 33 M C 2.108 178.402 176.300 -0.010 0.000 1.071 33 M CA 1.827 57.129 55.300 0.003 0.000 1.096 33 M CB -0.385 32.213 32.600 -0.004 0.000 1.330 33 M HN 0.470 nan 8.290 nan 0.000 0.403 34 L N -0.727 120.468 121.223 -0.047 0.000 1.956 34 L HA -0.277 4.063 4.340 0.000 0.000 0.216 34 L C 2.506 179.347 176.870 -0.048 0.000 1.073 34 L CA 1.760 56.568 54.840 -0.054 0.000 0.762 34 L CB -0.767 41.240 42.059 -0.087 0.000 0.889 34 L HN 0.302 nan 8.230 nan 0.000 0.433 35 S N -0.165 115.486 115.700 -0.081 0.000 2.441 35 S HA -0.158 4.312 4.470 0.000 0.000 0.242 35 S C 1.472 176.083 174.600 0.019 0.000 1.018 35 S CA 1.510 59.682 58.200 -0.047 0.000 0.988 35 S CB -0.233 62.910 63.200 -0.094 0.000 0.778 35 S HN 0.351 nan 8.310 nan 0.000 0.498 36 L N -1.448 119.801 121.223 0.043 0.000 2.585 36 L HA 0.450 4.790 4.340 0.000 0.000 0.226 36 L C 1.390 178.276 176.870 0.027 0.000 1.113 36 L CA 0.748 55.621 54.840 0.056 0.000 0.876 36 L CB -0.820 41.324 42.059 0.142 0.000 1.072 36 L HN 0.125 nan 8.230 nan 0.000 0.468 37 I N 0.865 121.445 120.570 0.017 0.000 2.130 37 I HA -0.100 4.070 4.170 0.000 0.000 0.234 37 I C 0.822 176.939 176.117 -0.001 0.000 1.067 37 I CA 1.102 62.407 61.300 0.008 0.000 1.339 37 I CB -0.174 37.827 38.000 0.002 0.000 1.073 37 I HN 0.405 nan 8.210 nan 0.000 0.405 38 D N 0.518 120.915 120.400 -0.006 0.000 2.193 38 D HA 0.138 4.778 4.640 0.000 0.000 0.249 38 D C 0.649 176.946 176.300 -0.004 0.000 1.034 38 D CA -0.623 53.373 54.000 -0.007 0.000 0.902 38 D CB 1.431 42.225 40.800 -0.010 0.000 1.182 38 D HN 0.220 nan 8.370 nan 0.000 0.436 39 G N 1.570 110.371 108.800 0.001 0.000 3.332 39 G HA2 0.046 4.006 3.960 0.000 0.000 0.242 39 G HA3 0.046 4.006 3.960 0.000 0.000 0.242 39 G C 0.575 175.484 174.900 0.015 0.000 1.276 39 G CA -0.375 44.733 45.100 0.012 0.000 0.988 39 G HN 0.331 nan 8.290 nan 0.000 0.517 40 R N -0.829 119.671 120.500 -0.000 0.000 2.524 40 R HA 0.700 5.040 4.340 0.000 0.000 0.236 40 R C 0.889 177.176 176.300 -0.022 0.000 1.240 40 R CA 0.620 56.718 56.100 -0.004 0.000 1.111 40 R CB 0.418 30.712 30.300 -0.009 0.000 1.436 40 R HN 0.324 nan 8.270 nan 0.000 0.573 41 G N -0.201 108.583 108.800 -0.028 0.000 2.710 41 G HA2 -0.140 3.820 3.960 0.000 0.000 0.668 41 G HA3 -0.140 3.820 3.960 0.000 0.000 0.668 41 G C -2.664 172.232 174.900 -0.008 0.000 1.320 41 G CA -1.260 43.806 45.100 -0.057 0.000 0.860 41 G HN 0.441 nan 8.290 nan 0.000 0.538 42 P HA 0.244 nan 4.420 nan 0.000 0.264 42 P C 1.370 178.738 177.300 0.115 0.000 1.193 42 P CA 0.574 63.719 63.100 0.075 0.000 0.763 42 P CB 0.423 32.200 31.700 0.128 0.000 0.810 43 T N 2.171 116.771 114.554 0.077 0.000 2.653 43 T HA -0.240 4.110 4.350 0.000 0.000 0.268 43 T C 1.698 176.412 174.700 0.024 0.000 1.035 43 T CA 1.267 63.411 62.100 0.074 0.000 1.154 43 T CB -0.309 68.623 68.868 0.106 0.000 0.862 43 T HN 0.460 nan 8.240 nan 0.000 0.441 44 R N -0.257 120.141 120.500 -0.169 0.000 2.115 44 R HA 0.016 4.356 4.340 0.000 0.000 0.226 44 R C 2.247 178.596 176.300 0.081 0.000 1.100 44 R CA 0.872 56.796 56.100 -0.293 0.000 0.980 44 R CB -0.467 29.423 30.300 -0.684 0.000 0.875 44 R HN 0.415 nan 8.270 nan 0.000 0.445 45 F N 0.624 120.566 119.950 -0.012 0.000 2.075 45 F HA -0.251 4.276 4.527 0.000 0.000 0.297 45 F C 2.289 178.116 175.800 0.044 0.000 1.113 45 F CA 1.647 59.653 58.000 0.010 0.000 1.218 45 F CB -0.073 38.923 39.000 -0.006 0.000 0.984 45 F HN -0.198 nan 8.300 nan 0.000 0.472 46 V N 0.413 120.511 119.914 0.306 0.000 2.343 46 V HA -0.316 3.804 4.120 0.000 0.000 0.247 46 V C 2.306 178.528 176.094 0.213 0.000 1.051 46 V CA 1.685 64.120 62.300 0.224 0.000 1.036 46 V CB -0.928 30.994 31.823 0.165 0.000 0.654 46 V HN 0.341 nan 8.190 nan 0.000 0.451 47 L N 0.408 121.775 121.223 0.241 0.000 2.017 47 L HA -0.160 4.180 4.340 0.000 0.000 0.208 47 L C 2.888 179.969 176.870 0.352 0.000 1.073 47 L CA 1.662 56.691 54.840 0.315 0.000 0.745 47 L CB -1.012 41.239 42.059 0.321 0.000 0.894 47 L HN 0.370 nan 8.230 nan 0.000 0.432 48 A N 0.169 123.152 122.820 0.271 0.000 1.892 48 A HA -0.245 4.075 4.320 0.000 0.000 0.218 48 A C 2.206 179.745 177.584 -0.075 0.000 1.188 48 A CA 1.696 53.643 52.037 -0.150 0.000 0.631 48 A CB -0.770 17.982 19.000 -0.414 0.000 0.822 48 A HN 0.265 nan 8.150 nan 0.000 0.447 49 L N -0.424 120.832 121.223 0.055 0.000 1.990 49 L HA -0.194 4.146 4.340 0.000 0.000 0.213 49 L C 2.494 179.546 176.870 0.303 0.000 1.072 49 L CA 1.670 56.630 54.840 0.200 0.000 0.755 49 L CB -1.035 41.191 42.059 0.278 0.000 0.889 49 L HN 0.445 nan 8.230 nan 0.000 0.432 50 L N -0.998 120.323 121.223 0.163 0.000 1.990 50 L HA -0.279 4.061 4.340 0.000 0.000 0.213 50 L C 2.542 179.356 176.870 -0.092 0.000 1.072 50 L CA 2.125 56.986 54.840 0.034 0.000 0.755 50 L CB -0.832 41.185 42.059 -0.070 0.000 0.889 50 L HN 0.376 nan 8.230 nan 0.000 0.432 51 A N -0.402 122.305 122.820 -0.188 0.000 1.892 51 A HA -0.337 3.983 4.320 0.000 0.000 0.218 51 A C 2.165 179.151 177.584 -0.996 0.000 1.188 51 A CA 2.076 53.746 52.037 -0.612 0.000 0.631 51 A CB -1.158 17.509 19.000 -0.555 0.000 0.822 51 A HN 0.519 nan 8.150 nan 0.000 0.447 52 F N -0.799 118.759 119.950 -0.654 0.000 2.126 52 F HA -0.163 4.364 4.527 0.000 0.000 0.299 52 F C 1.828 177.480 175.800 -0.247 0.000 1.096 52 F CA 1.758 59.513 58.000 -0.407 0.000 1.255 52 F CB -0.284 38.567 39.000 -0.247 0.000 0.997 52 F HN 0.204 nan 8.300 nan 0.000 0.479 53 F N 0.056 119.942 119.950 -0.107 0.000 2.451 53 F HA -0.031 4.496 4.527 -0.000 0.000 0.299 53 F C 2.445 178.122 175.800 -0.204 0.000 1.101 53 F CA 0.998 58.922 58.000 -0.127 0.000 1.436 53 F CB -0.294 38.682 39.000 -0.041 0.000 1.074 53 F HN -0.138 nan 8.300 nan 0.000 0.553 54 R N -1.003 119.435 120.500 -0.104 0.000 2.128 54 R HA 0.057 4.397 4.340 0.000 0.000 0.211 54 R C 2.186 178.485 176.300 -0.002 0.000 1.067 54 R CA 0.589 56.638 56.100 -0.085 0.000 1.010 54 R CB -0.246 29.970 30.300 -0.139 0.000 0.922 54 R HN 0.217 nan 8.270 nan 0.000 0.457 55 F N 0.726 120.575 119.950 -0.167 0.000 2.046 55 F HA -0.136 4.391 4.527 0.000 0.000 0.297 55 F C 1.001 176.643 175.800 -0.264 0.000 1.123 55 F CA 0.467 58.348 58.000 -0.199 0.000 1.199 55 F CB -0.399 38.468 39.000 -0.222 0.000 0.972 55 F HN 0.026 nan 8.300 nan 0.000 0.474 56 T N 0.618 115.021 114.554 -0.252 0.000 2.884 56 T HA 0.389 4.739 4.350 0.000 0.000 0.298 56 T C 0.279 174.869 174.700 -0.182 0.000 0.998 56 T CA -0.462 61.454 62.100 -0.306 0.000 1.124 56 T CB 1.580 70.109 68.868 -0.566 0.000 0.931 56 T HN 0.243 nan 8.240 nan 0.000 0.531 57 A N 4.067 126.824 122.820 -0.104 0.000 3.051 57 A HA 0.393 4.713 4.320 0.000 0.000 0.257 57 A C 0.266 177.837 177.584 -0.021 0.000 1.785 57 A CA -0.342 51.667 52.037 -0.047 0.000 1.420 57 A CB -1.080 17.902 19.000 -0.031 0.000 1.063 57 A HN 0.832 nan 8.150 nan 0.000 0.630 58 I N 1.070 121.640 120.570 -0.001 0.000 2.433 58 I HA 0.392 4.562 4.170 0.000 0.000 0.292 58 I C 0.608 176.886 176.117 0.267 0.000 1.001 58 I CA -0.633 60.731 61.300 0.108 0.000 1.119 58 I CB 1.976 39.986 38.000 0.016 0.000 1.289 58 I HN 0.397 nan 8.210 nan 0.000 0.438 59 A N 9.047 131.979 122.820 0.187 0.000 2.395 59 A HA 0.436 4.756 4.320 0.000 0.000 0.286 59 A C -2.131 175.459 177.584 0.009 0.000 1.193 59 A CA -1.066 51.024 52.037 0.089 0.000 0.852 59 A CB -0.681 18.341 19.000 0.036 0.000 1.118 59 A HN 0.416 nan 8.150 nan 0.000 0.524 60 P HA 0.115 nan 4.420 nan 0.000 0.268 60 P C 0.295 177.293 177.300 -0.504 0.000 1.208 60 P CA 0.081 62.640 63.100 -0.902 0.000 0.777 60 P CB 0.210 31.493 31.700 -0.695 0.000 0.875 61 T N -0.476 113.751 114.554 -0.545 0.000 2.926 61 T HA 0.147 4.497 4.350 0.000 0.000 0.307 61 T C 1.476 176.079 174.700 -0.162 0.000 1.059 61 T CA -0.585 61.379 62.100 -0.227 0.000 1.122 61 T CB 0.576 69.366 68.868 -0.130 0.000 0.972 61 T HN 0.296 nan 8.240 nan 0.000 0.545 62 R N 1.923 122.371 120.500 -0.086 0.000 2.103 62 R HA -0.158 4.182 4.340 0.000 0.000 0.242 62 R C 2.710 178.987 176.300 -0.038 0.000 1.142 62 R CA 1.465 57.535 56.100 -0.051 0.000 0.960 62 R CB -0.973 29.312 30.300 -0.026 0.000 0.858 62 R HN 0.828 nan 8.270 nan 0.000 0.439 63 A N 0.747 123.544 122.820 -0.038 0.000 2.015 63 A HA -0.075 4.245 4.320 0.000 0.000 0.219 63 A C 2.345 179.920 177.584 -0.014 0.000 1.163 63 A CA 1.243 53.269 52.037 -0.019 0.000 0.646 63 A CB -0.222 18.770 19.000 -0.014 0.000 0.806 63 A HN 0.128 nan 8.150 nan 0.000 0.448 64 V N -0.281 119.601 119.914 -0.053 0.000 2.346 64 V HA -0.134 3.986 4.120 0.000 0.000 0.244 64 V C 2.419 178.516 176.094 0.006 0.000 1.037 64 V CA 1.224 63.499 62.300 -0.041 0.000 1.029 64 V CB -0.695 31.039 31.823 -0.149 0.000 0.663 64 V HN 0.547 nan 8.190 nan 0.000 0.454 65 L N 0.176 121.378 121.223 -0.036 0.000 2.012 65 L HA -0.222 4.118 4.340 0.000 0.000 0.210 65 L C 2.387 179.330 176.870 0.122 0.000 1.073 65 L CA 2.242 57.105 54.840 0.038 0.000 0.748 65 L CB -0.839 41.209 42.059 -0.019 0.000 0.891 65 L HN 0.398 nan 8.230 nan 0.000 0.431 66 D N -0.655 119.782 120.400 0.062 0.000 2.221 66 D HA -0.220 4.420 4.640 0.000 0.000 0.204 66 D C 2.209 178.548 176.300 0.065 0.000 0.982 66 D CA 0.904 54.938 54.000 0.056 0.000 0.857 66 D CB 0.106 40.922 40.800 0.026 0.000 0.934 66 D HN 0.178 nan 8.370 nan 0.000 0.475 67 R N 0.103 120.655 120.500 0.086 0.000 2.093 67 R HA -0.063 4.277 4.340 0.000 0.000 0.224 67 R C 2.178 178.550 176.300 0.120 0.000 1.101 67 R CA 0.718 56.870 56.100 0.086 0.000 0.979 67 R CB -0.798 29.555 30.300 0.089 0.000 0.877 67 R HN 0.281 nan 8.270 nan 0.000 0.441 68 W N 1.675 122.975 121.300 -0.000 0.000 2.424 68 W HA -0.175 4.485 4.660 -0.000 0.000 0.264 68 W C 0.329 176.851 176.519 0.004 0.000 1.229 68 W CA 1.123 58.472 57.345 0.006 0.000 1.208 68 W CB 0.038 29.499 29.460 0.002 0.000 1.127 68 W HN 0.133 nan 8.180 nan 0.000 0.588 69 R N 0.069 120.512 120.500 -0.095 0.000 2.280 69 R HA -0.013 4.327 4.340 0.000 0.000 0.195 69 R C 2.263 178.466 176.300 -0.161 0.000 0.935 69 R CA 1.222 57.208 56.100 -0.190 0.000 1.033 69 R CB -0.083 30.194 30.300 -0.038 0.000 0.964 69 R HN 0.120 nan 8.270 nan 0.000 0.489 70 S N -0.122 115.515 115.700 -0.106 0.000 2.506 70 S HA 0.087 4.557 4.470 0.000 0.000 0.219 70 S C 0.929 175.482 174.600 -0.080 0.000 1.031 70 S CA -0.500 57.655 58.200 -0.075 0.000 0.911 70 S CB -0.114 63.068 63.200 -0.030 0.000 0.812 70 S HN -0.025 nan 8.310 nan 0.000 0.497 71 V N 3.778 123.639 119.914 -0.088 0.000 2.752 71 V HA 0.004 4.124 4.120 0.000 0.000 0.306 71 V C 0.783 176.825 176.094 -0.087 0.000 1.099 71 V CA -0.376 61.887 62.300 -0.062 0.000 1.240 71 V CB -0.527 31.262 31.823 -0.055 0.000 0.887 71 V HN 0.611 nan 8.190 nan 0.000 0.499 72 N N 3.437 122.109 118.700 -0.047 0.000 2.440 72 N HA -0.015 4.725 4.740 0.000 0.000 0.265 72 N C 1.156 176.621 175.510 -0.075 0.000 1.239 72 N CA -0.195 52.822 53.050 -0.055 0.000 0.909 72 N CB 0.405 38.873 38.487 -0.032 0.000 1.066 72 N HN 0.795 nan 8.380 nan 0.000 0.474 73 K N 2.820 123.163 120.400 -0.095 0.000 2.044 73 K HA -0.374 3.946 4.320 0.000 0.000 0.224 73 K C 1.819 178.370 176.600 -0.082 0.000 1.056 73 K CA 2.709 58.935 56.287 -0.102 0.000 0.962 73 K CB -0.143 32.306 32.500 -0.086 0.000 0.730 73 K HN 0.758 nan 8.250 nan 0.000 0.453 74 Q N 0.155 119.914 119.800 -0.068 0.000 2.050 74 Q HA -0.143 4.197 4.340 0.000 0.000 0.202 74 Q C 1.774 177.721 176.000 -0.090 0.000 0.980 74 Q CA 3.060 58.821 55.803 -0.069 0.000 0.840 74 Q CB -0.524 28.180 28.738 -0.057 0.000 0.898 74 Q HN 0.477 nan 8.270 nan 0.000 0.424 75 T N -1.884 112.622 114.554 -0.080 0.000 2.857 75 T HA 0.109 4.459 4.350 0.000 0.000 0.266 75 T C 1.987 176.628 174.700 -0.098 0.000 1.048 75 T CA 0.898 62.930 62.100 -0.114 0.000 1.139 75 T CB -0.707 68.137 68.868 -0.041 0.000 0.874 75 T HN 0.418 nan 8.240 nan 0.000 0.455 76 A N 1.663 124.466 122.820 -0.028 0.000 1.908 76 A HA -0.031 4.289 4.320 0.000 0.000 0.218 76 A C 2.360 179.922 177.584 -0.038 0.000 1.181 76 A CA 2.097 54.139 52.037 0.008 0.000 0.627 76 A CB -0.830 18.140 19.000 -0.049 0.000 0.818 76 A HN 0.443 nan 8.150 nan 0.000 0.445 77 M N 0.089 119.644 119.600 -0.074 0.000 2.086 77 M HA -0.101 4.379 4.480 0.000 0.000 0.261 77 M C 2.005 178.227 176.300 -0.131 0.000 1.067 77 M CA 2.310 57.564 55.300 -0.076 0.000 1.116 77 M CB -0.561 32.001 32.600 -0.064 0.000 1.348 77 M HN 0.477 nan 8.290 nan 0.000 0.407 78 K N -1.236 119.047 120.400 -0.195 0.000 2.059 78 K HA -0.270 4.050 4.320 0.000 0.000 0.212 78 K C 1.987 178.399 176.600 -0.313 0.000 1.050 78 K CA 2.082 58.207 56.287 -0.269 0.000 0.927 78 K CB -0.370 31.898 32.500 -0.385 0.000 0.714 78 K HN 0.476 nan 8.250 nan 0.000 0.447 79 H N 0.549 119.490 119.070 -0.215 0.000 2.307 79 H HA -0.057 4.499 4.556 0.000 0.000 0.303 79 H C 2.308 177.108 175.328 -0.880 0.000 1.073 79 H CA 1.622 57.401 56.048 -0.448 0.000 1.338 79 H CB -0.438 29.086 29.762 -0.398 0.000 1.389 79 H HN 0.193 nan 8.280 nan 0.000 0.503 80 L N 0.411 121.309 121.223 -0.542 0.000 2.089 80 L HA -0.223 4.117 4.340 0.000 0.000 0.213 80 L C 2.636 179.391 176.870 -0.190 0.000 1.079 80 L CA 0.933 55.515 54.840 -0.430 0.000 0.758 80 L CB -0.491 41.523 42.059 -0.075 0.000 0.891 80 L HN 0.166 nan 8.230 nan 0.000 0.433 81 L N -1.501 119.644 121.223 -0.131 0.000 2.141 81 L HA -0.180 4.160 4.340 0.000 0.000 0.209 81 L C 2.738 179.618 176.870 0.017 0.000 1.094 81 L CA 0.885 55.706 54.840 -0.030 0.000 0.763 81 L CB -0.280 41.756 42.059 -0.038 0.000 0.908 81 L HN 0.152 nan 8.230 nan 0.000 0.437 82 S N -0.923 114.772 115.700 -0.009 0.000 2.387 82 S HA -0.092 4.378 4.470 0.000 0.000 0.226 82 S C 1.891 176.676 174.600 0.308 0.000 1.026 82 S CA 0.767 59.038 58.200 0.119 0.000 0.972 82 S CB -0.115 63.170 63.200 0.142 0.000 0.814 82 S HN 0.252 nan 8.310 nan 0.000 0.477 83 F N 2.103 122.116 119.950 0.104 0.000 2.102 83 F HA 0.026 4.553 4.527 0.000 0.000 0.298 83 F C 2.254 178.117 175.800 0.106 0.000 1.105 83 F CA 0.724 58.792 58.000 0.113 0.000 1.239 83 F CB -1.163 37.922 39.000 0.140 0.000 0.991 83 F HN 0.195 nan 8.300 nan 0.000 0.474 84 K N 0.259 120.835 120.400 0.293 0.000 2.103 84 K HA -0.242 4.078 4.320 0.000 0.000 0.207 84 K C 2.116 178.794 176.600 0.129 0.000 1.048 84 K CA 1.615 58.009 56.287 0.179 0.000 0.930 84 K CB -0.236 32.337 32.500 0.122 0.000 0.716 84 K HN 0.071 nan 8.250 nan 0.000 0.444 85 K N 1.234 121.710 120.400 0.127 0.000 2.026 85 K HA -0.151 4.169 4.320 0.000 0.000 0.208 85 K C 1.957 178.610 176.600 0.088 0.000 1.048 85 K CA 1.406 57.748 56.287 0.092 0.000 0.929 85 K CB 0.088 32.640 32.500 0.086 0.000 0.713 85 K HN 0.013 nan 8.250 nan 0.000 0.439 86 E N 0.633 120.905 120.200 0.120 0.000 2.051 86 E HA -0.185 4.165 4.350 0.000 0.000 0.192 86 E C 2.093 178.726 176.600 0.055 0.000 0.991 86 E CA 1.141 57.592 56.400 0.086 0.000 0.799 86 E CB -0.331 29.427 29.700 0.097 0.000 0.748 86 E HN 0.343 nan 8.360 nan 0.000 0.449 87 L N 0.323 121.586 121.223 0.066 0.000 2.081 87 L HA -0.191 4.149 4.340 0.000 0.000 0.212 87 L C 2.440 179.314 176.870 0.007 0.000 1.080 87 L CA 1.403 56.254 54.840 0.018 0.000 0.754 87 L CB -0.772 41.300 42.059 0.022 0.000 0.893 87 L HN 0.219 nan 8.230 nan 0.000 0.433 88 G N -1.211 107.605 108.800 0.026 0.000 2.421 88 G HA2 -0.253 3.707 3.960 0.000 0.000 0.216 88 G HA3 -0.253 3.707 3.960 0.000 0.000 0.216 88 G C 1.542 176.449 174.900 0.010 0.000 1.171 88 G CA 1.204 46.314 45.100 0.017 0.000 0.775 88 G HN 0.254 nan 8.290 nan 0.000 0.543 89 T N 1.160 115.724 114.554 0.016 0.000 2.699 89 T HA -0.105 4.245 4.350 0.000 0.000 0.268 89 T C 2.291 176.992 174.700 0.001 0.000 1.036 89 T CA 0.916 63.023 62.100 0.011 0.000 1.147 89 T CB -0.154 68.724 68.868 0.018 0.000 0.862 89 T HN 0.004 nan 8.240 nan 0.000 0.446 90 L N 0.827 122.047 121.223 -0.004 0.000 2.109 90 L HA 0.008 4.348 4.340 0.000 0.000 0.207 90 L C 2.735 179.592 176.870 -0.022 0.000 1.086 90 L CA 1.696 56.527 54.840 -0.016 0.000 0.760 90 L CB -1.749 40.294 42.059 -0.026 0.000 0.910 90 L HN 0.285 nan 8.230 nan 0.000 0.437 91 T N -0.462 114.078 114.554 -0.022 0.000 2.668 91 T HA -0.118 4.232 4.350 0.000 0.000 0.262 91 T C 1.987 176.678 174.700 -0.016 0.000 1.045 91 T CA 1.640 63.725 62.100 -0.024 0.000 1.152 91 T CB -0.227 68.626 68.868 -0.025 0.000 0.864 91 T HN 0.388 nan 8.240 nan 0.000 0.419 92 S N 2.270 117.964 115.700 -0.009 0.000 2.419 92 S HA -0.054 4.416 4.470 0.000 0.000 0.235 92 S C 2.461 177.058 174.600 -0.006 0.000 1.019 92 S CA 0.831 59.028 58.200 -0.006 0.000 0.982 92 S CB -0.661 62.539 63.200 -0.001 0.000 0.789 92 S HN 0.557 nan 8.310 nan 0.000 0.490 93 A N 2.119 124.934 122.820 -0.007 0.000 1.883 93 A HA 0.007 4.327 4.320 0.000 0.000 0.217 93 A C 2.081 179.659 177.584 -0.010 0.000 1.186 93 A CA 1.382 53.414 52.037 -0.008 0.000 0.624 93 A CB -0.775 18.220 19.000 -0.009 0.000 0.822 93 A HN 0.516 nan 8.150 nan 0.000 0.444 94 I N 0.035 120.596 120.570 -0.014 0.000 3.001 94 I HA -0.149 4.021 4.170 0.000 0.000 0.268 94 I C 1.912 178.021 176.117 -0.014 0.000 1.267 94 I CA 0.667 61.958 61.300 -0.016 0.000 1.472 94 I CB -0.350 37.637 38.000 -0.022 0.000 1.089 94 I HN 0.287 nan 8.210 nan 0.000 0.468 95 N N 1.035 119.728 118.700 -0.012 0.000 2.396 95 N HA -0.067 4.673 4.740 0.000 0.000 0.180 95 N C 0.843 176.348 175.510 -0.008 0.000 1.028 95 N CA 0.369 53.413 53.050 -0.010 0.000 0.893 95 N CB 0.199 38.681 38.487 -0.008 0.000 0.967 95 N HN 0.226 nan 8.380 nan 0.000 0.440 96 R N 0.000 120.496 120.500 -0.007 0.000 2.786 96 R HA 0.000 4.340 4.340 0.000 0.000 0.208 96 R CA 0.000 56.096 56.100 -0.006 0.000 0.921 96 R CB 0.000 30.297 30.300 -0.005 0.000 0.687 96 R HN 0.000 nan 8.270 nan 0.000 0.535