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_A 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 0.000 176.881 176.870 0.019 0.000 0.000 24 L CA 0.000 54.848 54.840 0.013 0.000 0.000 24 L CB 0.000 42.064 42.059 0.008 0.000 0.000 25 S N 2.054 117.762 115.700 0.014 0.000 2.474 25 S HA -0.112 4.358 4.470 -0.000 0.000 0.235 25 S C 1.528 176.136 174.600 0.014 0.000 0.997 25 S CA 1.243 59.452 58.200 0.015 0.000 0.949 25 S CB -0.201 63.002 63.200 0.004 0.000 0.766 25 S HN 0.576 nan 8.310 nan 0.000 0.517 26 L N 2.011 123.239 121.223 0.009 0.000 2.005 26 L HA -0.049 4.291 4.340 -0.000 0.000 0.207 26 L C 2.546 179.418 176.870 0.004 0.000 1.072 26 L CA 1.900 56.742 54.840 0.003 0.000 0.744 26 L CB -1.255 40.804 42.059 -0.000 0.000 0.895 26 L HN 0.194 nan 8.230 nan 0.000 0.433 27 T N -0.447 114.111 114.554 0.006 0.000 2.653 27 T HA -0.219 4.131 4.350 -0.000 0.000 0.268 27 T C 1.578 176.287 174.700 0.014 0.000 1.035 27 T CA 1.589 63.691 62.100 0.003 0.000 1.154 27 T CB -0.906 67.967 68.868 0.008 0.000 0.862 27 T HN 0.646 nan 8.240 nan 0.000 0.441 28 G N 0.645 109.477 108.800 0.053 0.000 2.448 28 G HA2 -0.043 3.917 3.960 -0.000 0.000 0.218 28 G HA3 -0.043 3.917 3.960 -0.000 0.000 0.218 28 G C 1.476 176.455 174.900 0.131 0.000 1.135 28 G CA 0.326 45.507 45.100 0.135 0.000 0.784 28 G HN 0.466 nan 8.290 nan 0.000 0.543 29 L N -0.090 121.161 121.223 0.047 0.000 1.961 29 L HA 0.001 4.341 4.340 -0.000 0.000 0.209 29 L C 2.820 179.687 176.870 -0.005 0.000 1.075 29 L CA 1.935 56.785 54.840 0.015 0.000 0.749 29 L CB -0.391 41.663 42.059 -0.008 0.000 0.890 29 L HN 0.099 nan 8.230 nan 0.000 0.433 30 K N -0.121 120.265 120.400 -0.023 0.000 2.107 30 K HA -0.303 4.017 4.320 -0.000 0.000 0.211 30 K C 2.126 178.671 176.600 -0.091 0.000 1.049 30 K CA 2.333 58.592 56.287 -0.047 0.000 0.927 30 K CB -0.302 32.172 32.500 -0.043 0.000 0.714 30 K HN 0.233 nan 8.250 nan 0.000 0.452 31 R N 0.277 120.695 120.500 -0.137 0.000 2.082 31 R HA -0.185 4.155 4.340 -0.000 0.000 0.234 31 R C 2.124 178.201 176.300 -0.371 0.000 1.136 31 R CA 1.872 57.774 56.100 -0.331 0.000 0.935 31 R CB -0.669 29.302 30.300 -0.547 0.000 0.842 31 R HN 0.250 nan 8.270 nan 0.000 0.430 32 A N 0.815 123.531 122.820 -0.174 0.000 1.915 32 A HA -0.315 4.004 4.320 -0.000 0.000 0.220 32 A C 2.312 179.867 177.584 -0.049 0.000 1.198 32 A CA 2.158 54.225 52.037 0.049 0.000 0.647 32 A CB -0.800 18.280 19.000 0.132 0.000 0.825 32 A HN 0.615 nan 8.150 nan 0.000 0.456 33 M N -0.977 118.589 119.600 -0.057 0.000 2.175 33 M HA -0.065 4.414 4.480 -0.000 0.000 0.264 33 M C 1.955 178.232 176.300 -0.039 0.000 1.063 33 M CA 1.562 56.839 55.300 -0.039 0.000 1.119 33 M CB -0.250 32.331 32.600 -0.033 0.000 1.377 33 M HN 0.455 nan 8.290 nan 0.000 0.415 34 L N -0.950 120.231 121.223 -0.070 0.000 2.072 34 L HA -0.138 4.201 4.340 -0.000 0.000 0.205 34 L C 2.469 179.304 176.870 -0.058 0.000 1.079 34 L CA 0.896 55.698 54.840 -0.064 0.000 0.752 34 L CB -0.695 41.312 42.059 -0.086 0.000 0.906 34 L HN 0.217 nan 8.230 nan 0.000 0.436 35 S N 0.446 116.088 115.700 -0.097 0.000 2.420 35 S HA -0.147 4.323 4.470 -0.000 0.000 0.237 35 S C 1.667 176.273 174.600 0.009 0.000 1.023 35 S CA 1.648 59.806 58.200 -0.070 0.000 0.991 35 S CB -0.228 62.892 63.200 -0.132 0.000 0.792 35 S HN 0.388 nan 8.310 nan 0.000 0.488 36 L N -0.917 120.321 121.223 0.025 0.000 2.529 36 L HA 0.436 4.776 4.340 -0.000 0.000 0.223 36 L C 1.440 178.355 176.870 0.076 0.000 1.113 36 L CA 0.963 55.859 54.840 0.092 0.000 0.861 36 L CB -0.636 41.509 42.059 0.144 0.000 1.012 36 L HN 0.141 nan 8.230 nan 0.000 0.461 37 I N 0.743 121.334 120.570 0.035 0.000 2.185 37 I HA -0.086 4.084 4.170 -0.000 0.000 0.235 37 I C 0.824 176.955 176.117 0.022 0.000 1.069 37 I CA 0.949 62.264 61.300 0.025 0.000 1.354 37 I CB -0.190 37.815 38.000 0.008 0.000 1.093 37 I HN 0.429 nan 8.210 nan 0.000 0.411 38 D N 0.345 120.752 120.400 0.011 0.000 2.294 38 D HA 0.105 4.745 4.640 -0.000 0.000 0.250 38 D C 0.878 177.192 176.300 0.023 0.000 1.058 38 D CA -0.471 53.537 54.000 0.013 0.000 0.950 38 D CB 1.184 41.984 40.800 0.000 0.000 1.158 38 D HN 0.197 nan 8.370 nan 0.000 0.453 39 G N 0.572 109.393 108.800 0.034 0.000 2.956 39 G HA2 -0.021 3.939 3.960 -0.000 0.000 0.207 39 G HA3 -0.021 3.939 3.960 -0.000 0.000 0.207 39 G C 0.751 175.673 174.900 0.035 0.000 1.162 39 G CA -0.180 44.951 45.100 0.051 0.000 0.796 39 G HN 0.312 nan 8.290 nan 0.000 0.527 40 R N -0.922 119.584 120.500 0.011 0.000 2.517 40 R HA 0.638 4.977 4.340 -0.000 0.000 0.250 40 R C 0.879 177.162 176.300 -0.028 0.000 1.213 40 R CA 0.995 57.093 56.100 -0.002 0.000 1.146 40 R CB 0.520 30.816 30.300 -0.007 0.000 1.279 40 R HN 0.334 nan 8.270 nan 0.000 0.597 41 G N -0.083 108.694 108.800 -0.038 0.000 2.655 41 G HA2 -0.144 3.816 3.960 -0.000 0.000 0.680 41 G HA3 -0.144 3.816 3.960 -0.000 0.000 0.680 41 G C -2.624 172.256 174.900 -0.034 0.000 1.302 41 G CA -1.276 43.779 45.100 -0.075 0.000 0.872 41 G HN 0.451 nan 8.290 nan 0.000 0.540 42 P HA 0.206 nan 4.420 nan 0.000 0.262 42 P C 1.446 178.786 177.300 0.067 0.000 1.182 42 P CA 0.722 63.844 63.100 0.036 0.000 0.761 42 P CB 0.425 32.181 31.700 0.094 0.000 0.795 43 T N 3.040 117.613 114.554 0.032 0.000 2.620 43 T HA -0.285 4.065 4.350 -0.000 0.000 0.267 43 T C 1.651 176.317 174.700 -0.056 0.000 1.044 43 T CA 1.772 63.881 62.100 0.015 0.000 1.161 43 T CB -0.426 68.466 68.868 0.039 0.000 0.862 43 T HN 0.523 nan 8.240 nan 0.000 0.438 44 R N 0.079 120.424 120.500 -0.259 0.000 2.090 44 R HA 0.024 4.364 4.340 -0.000 0.000 0.228 44 R C 2.259 178.599 176.300 0.067 0.000 1.110 44 R CA 0.956 56.843 56.100 -0.357 0.000 0.973 44 R CB -0.625 29.242 30.300 -0.722 0.000 0.869 44 R HN 0.392 nan 8.270 nan 0.000 0.440 45 F N 1.209 121.133 119.950 -0.043 0.000 2.095 45 F HA -0.227 4.300 4.527 -0.000 0.000 0.298 45 F C 2.174 177.956 175.800 -0.031 0.000 1.104 45 F CA 1.816 59.797 58.000 -0.032 0.000 1.232 45 F CB 0.010 38.983 39.000 -0.046 0.000 0.987 45 F HN -0.152 nan 8.300 nan 0.000 0.475 46 V N 0.335 120.400 119.914 0.251 0.000 2.343 46 V HA -0.317 3.803 4.120 -0.000 0.000 0.247 46 V C 2.258 178.439 176.094 0.145 0.000 1.051 46 V CA 1.822 64.222 62.300 0.167 0.000 1.036 46 V CB -1.036 30.873 31.823 0.144 0.000 0.654 46 V HN 0.340 nan 8.190 nan 0.000 0.451 47 L N 0.612 121.943 121.223 0.180 0.000 2.017 47 L HA -0.120 4.220 4.340 -0.000 0.000 0.208 47 L C 2.888 179.884 176.870 0.209 0.000 1.073 47 L CA 1.590 56.578 54.840 0.247 0.000 0.745 47 L CB -1.005 41.236 42.059 0.303 0.000 0.894 47 L HN 0.340 nan 8.230 nan 0.000 0.432 48 A N 0.136 123.035 122.820 0.132 0.000 1.892 48 A HA -0.239 4.081 4.320 -0.000 0.000 0.218 48 A C 2.227 179.625 177.584 -0.309 0.000 1.188 48 A CA 1.795 53.636 52.037 -0.327 0.000 0.631 48 A CB -0.759 17.951 19.000 -0.484 0.000 0.822 48 A HN 0.270 nan 8.150 nan 0.000 0.447 49 L N -0.531 120.563 121.223 -0.214 0.000 2.012 49 L HA -0.164 4.176 4.340 -0.000 0.000 0.210 49 L C 2.479 179.191 176.870 -0.263 0.000 1.073 49 L CA 1.579 56.235 54.840 -0.307 0.000 0.748 49 L CB -0.635 41.311 42.059 -0.187 0.000 0.891 49 L HN 0.452 nan 8.230 nan 0.000 0.431 50 L N -1.225 119.941 121.223 -0.096 0.000 2.012 50 L HA -0.263 4.077 4.340 -0.000 0.000 0.210 50 L C 2.530 179.274 176.870 -0.211 0.000 1.073 50 L CA 1.823 56.622 54.840 -0.068 0.000 0.748 50 L CB -0.651 41.340 42.059 -0.112 0.000 0.891 50 L HN 0.372 nan 8.230 nan 0.000 0.431 51 A N -0.348 122.272 122.820 -0.334 0.000 1.883 51 A HA -0.328 3.992 4.320 -0.000 0.000 0.217 51 A C 2.099 179.045 177.584 -1.063 0.000 1.186 51 A CA 2.021 53.630 52.037 -0.713 0.000 0.624 51 A CB -1.024 17.548 19.000 -0.713 0.000 0.822 51 A HN 0.523 nan 8.150 nan 0.000 0.444 52 F N -0.639 118.837 119.950 -0.789 0.000 2.186 52 F HA -0.059 4.467 4.527 -0.000 0.000 0.299 52 F C 1.832 177.488 175.800 -0.240 0.000 1.090 52 F CA 1.115 58.803 58.000 -0.521 0.000 1.307 52 F CB -0.380 38.372 39.000 -0.413 0.000 1.019 52 F HN 0.251 nan 8.300 nan 0.000 0.489 53 F N -0.368 119.611 119.950 0.050 0.000 2.502 53 F HA -0.081 4.446 4.527 -0.000 0.000 0.298 53 F C 2.459 178.191 175.800 -0.113 0.000 1.111 53 F CA 0.310 58.328 58.000 0.029 0.000 1.445 53 F CB -0.098 38.910 39.000 0.013 0.000 1.081 53 F HN -0.096 nan 8.300 nan 0.000 0.558 54 R N -0.273 120.205 120.500 -0.036 0.000 2.105 54 R HA 0.035 4.375 4.340 -0.000 0.000 0.214 54 R C 2.066 178.390 176.300 0.040 0.000 1.091 54 R CA 0.704 56.771 56.100 -0.055 0.000 1.007 54 R CB -0.288 29.932 30.300 -0.133 0.000 0.912 54 R HN 0.178 nan 8.270 nan 0.000 0.450 55 F N 0.335 120.198 119.950 -0.145 0.000 2.046 55 F HA -0.142 4.385 4.527 -0.000 0.000 0.297 55 F C 1.023 176.678 175.800 -0.242 0.000 1.123 55 F CA 0.374 58.251 58.000 -0.206 0.000 1.199 55 F CB -0.395 38.433 39.000 -0.285 0.000 0.972 55 F HN -0.019 nan 8.300 nan 0.000 0.474 56 T N 0.918 115.373 114.554 -0.165 0.000 2.901 56 T HA 0.308 4.658 4.350 -0.000 0.000 0.301 56 T C 0.383 175.058 174.700 -0.042 0.000 1.012 56 T CA -0.340 61.654 62.100 -0.176 0.000 1.135 56 T CB 1.394 70.053 68.868 -0.347 0.000 0.936 56 T HN 0.230 nan 8.240 nan 0.000 0.539 57 A N 4.666 127.474 122.820 -0.020 0.000 3.051 57 A HA 0.364 4.684 4.320 -0.000 0.000 0.257 57 A C 0.263 177.847 177.584 -0.001 0.000 1.785 57 A CA -0.103 51.931 52.037 -0.006 0.000 1.420 57 A CB -1.005 17.989 19.000 -0.010 0.000 1.063 57 A HN 0.806 nan 8.150 nan 0.000 0.630 58 I N 0.993 121.575 120.570 0.021 0.000 2.433 58 I HA 0.406 4.576 4.170 -0.000 0.000 0.292 58 I C 0.624 176.644 176.117 -0.161 0.000 1.001 58 I CA -0.631 60.657 61.300 -0.020 0.000 1.119 58 I CB 1.978 40.050 38.000 0.119 0.000 1.289 58 I HN 0.397 nan 8.210 nan 0.000 0.438 59 A N 8.218 130.909 122.820 -0.215 0.000 2.444 59 A HA 0.474 4.794 4.320 -0.000 0.000 0.273 59 A C -2.357 174.923 177.584 -0.507 0.000 1.136 59 A CA -0.928 50.953 52.037 -0.259 0.000 0.799 59 A CB -0.729 18.172 19.000 -0.165 0.000 1.081 59 A HN 0.385 nan 8.150 nan 0.000 0.509 60 P HA 0.248 nan 4.420 nan 0.000 0.272 60 P C 0.286 177.375 177.300 -0.351 0.000 1.223 60 P CA -0.134 62.545 63.100 -0.702 0.000 0.784 60 P CB 0.449 32.056 31.700 -0.154 0.000 0.923 61 T N -0.719 113.700 114.554 -0.225 0.000 2.930 61 T HA 0.139 4.489 4.350 -0.000 0.000 0.306 61 T C 1.281 175.980 174.700 -0.001 0.000 1.045 61 T CA -0.519 61.544 62.100 -0.063 0.000 1.134 61 T CB 0.561 69.450 68.868 0.035 0.000 0.961 61 T HN 0.290 nan 8.240 nan 0.000 0.545 62 R N 1.493 121.992 120.500 -0.002 0.000 2.133 62 R HA -0.192 4.147 4.340 -0.000 0.000 0.247 62 R C 2.616 178.944 176.300 0.048 0.000 1.151 62 R CA 1.645 57.757 56.100 0.021 0.000 0.971 62 R CB -0.832 29.477 30.300 0.014 0.000 0.866 62 R HN 0.888 nan 8.270 nan 0.000 0.447 63 A N -0.293 122.557 122.820 0.050 0.000 1.972 63 A HA -0.097 4.223 4.320 -0.000 0.000 0.219 63 A C 2.189 179.827 177.584 0.090 0.000 1.169 63 A CA 1.285 53.359 52.037 0.061 0.000 0.635 63 A CB -0.199 18.832 19.000 0.051 0.000 0.810 63 A HN 0.202 nan 8.150 nan 0.000 0.446 64 V N -0.309 119.674 119.914 0.114 0.000 2.446 64 V HA -0.128 3.992 4.120 -0.000 0.000 0.244 64 V C 2.478 178.677 176.094 0.175 0.000 1.039 64 V CA 1.369 63.764 62.300 0.157 0.000 1.045 64 V CB -0.444 31.513 31.823 0.224 0.000 0.681 64 V HN 0.564 nan 8.190 nan 0.000 0.459 65 L N -0.184 121.125 121.223 0.144 0.000 2.046 65 L HA -0.203 4.137 4.340 -0.000 0.000 0.208 65 L C 2.383 179.379 176.870 0.209 0.000 1.077 65 L CA 1.781 56.726 54.840 0.175 0.000 0.747 65 L CB -0.696 41.425 42.059 0.103 0.000 0.896 65 L HN 0.388 nan 8.230 nan 0.000 0.432 66 D N -0.453 120.029 120.400 0.135 0.000 2.182 66 D HA -0.228 4.412 4.640 -0.000 0.000 0.201 66 D C 2.202 178.567 176.300 0.109 0.000 0.986 66 D CA 1.071 55.133 54.000 0.104 0.000 0.847 66 D CB -0.044 40.798 40.800 0.070 0.000 0.942 66 D HN 0.140 nan 8.370 nan 0.000 0.467 67 R N 0.329 120.912 120.500 0.139 0.000 2.093 67 R HA -0.070 4.270 4.340 -0.000 0.000 0.224 67 R C 2.119 178.518 176.300 0.164 0.000 1.101 67 R CA 0.839 57.016 56.100 0.128 0.000 0.979 67 R CB -1.077 29.302 30.300 0.132 0.000 0.877 67 R HN 0.335 nan 8.270 nan 0.000 0.441 68 W N 1.892 123.220 121.300 0.047 0.000 2.424 68 W HA -0.168 4.492 4.660 0.000 0.000 0.264 68 W C 0.314 176.855 176.519 0.038 0.000 1.229 68 W CA 1.081 58.455 57.345 0.048 0.000 1.208 68 W CB 0.086 29.580 29.460 0.057 0.000 1.127 68 W HN 0.139 nan 8.180 nan 0.000 0.588 69 R N 0.114 120.562 120.500 -0.087 0.000 2.280 69 R HA -0.014 4.326 4.340 -0.000 0.000 0.195 69 R C 2.196 178.407 176.300 -0.149 0.000 0.935 69 R CA 1.225 57.209 56.100 -0.192 0.000 1.033 69 R CB -0.200 30.073 30.300 -0.046 0.000 0.964 69 R HN 0.190 nan 8.270 nan 0.000 0.489 70 S N -0.108 115.541 115.700 -0.086 0.000 2.514 70 S HA 0.053 4.523 4.470 -0.000 0.000 0.223 70 S C 0.987 175.552 174.600 -0.058 0.000 1.046 70 S CA -0.388 57.780 58.200 -0.054 0.000 0.914 70 S CB -0.008 63.186 63.200 -0.010 0.000 0.807 70 S HN 0.038 nan 8.310 nan 0.000 0.497 71 V N 4.192 124.071 119.914 -0.059 0.000 2.814 71 V HA 0.073 4.193 4.120 -0.000 0.000 0.307 71 V C 0.454 176.513 176.094 -0.058 0.000 1.089 71 V CA -0.061 62.221 62.300 -0.030 0.000 1.212 71 V CB 0.106 31.937 31.823 0.014 0.000 0.912 71 V HN 0.695 nan 8.190 nan 0.000 0.497 72 N N 5.759 124.446 118.700 -0.023 0.000 2.440 72 N HA 0.019 4.759 4.740 -0.000 0.000 0.265 72 N C 1.105 176.589 175.510 -0.043 0.000 1.239 72 N CA -0.266 52.766 53.050 -0.031 0.000 0.909 72 N CB 0.504 38.984 38.487 -0.012 0.000 1.066 72 N HN 0.735 nan 8.380 nan 0.000 0.474 73 K N 2.752 123.112 120.400 -0.066 0.000 2.052 73 K HA -0.282 4.037 4.320 -0.000 0.000 0.215 73 K C 1.656 178.227 176.600 -0.049 0.000 1.053 73 K CA 1.566 57.809 56.287 -0.073 0.000 0.934 73 K CB -0.224 32.234 32.500 -0.070 0.000 0.717 73 K HN 0.695 nan 8.250 nan 0.000 0.450 74 Q N 0.415 120.190 119.800 -0.041 0.000 2.030 74 Q HA -0.141 4.199 4.340 -0.000 0.000 0.204 74 Q C 2.140 178.107 176.000 -0.054 0.000 0.986 74 Q CA 2.046 57.824 55.803 -0.043 0.000 0.843 74 Q CB -0.157 28.558 28.738 -0.038 0.000 0.904 74 Q HN 0.350 nan 8.270 nan 0.000 0.420 75 T N 0.793 115.325 114.554 -0.038 0.000 2.746 75 T HA -0.102 4.248 4.350 -0.000 0.000 0.267 75 T C 1.757 176.463 174.700 0.010 0.000 1.039 75 T CA 1.245 63.322 62.100 -0.037 0.000 1.142 75 T CB -0.297 68.592 68.868 0.036 0.000 0.866 75 T HN 0.437 nan 8.240 nan 0.000 0.444 76 A N 1.072 123.917 122.820 0.043 0.000 1.908 76 A HA -0.124 4.196 4.320 -0.000 0.000 0.218 76 A C 2.241 179.850 177.584 0.042 0.000 1.181 76 A CA 1.966 54.051 52.037 0.080 0.000 0.627 76 A CB -0.636 18.377 19.000 0.021 0.000 0.818 76 A HN 0.460 nan 8.150 nan 0.000 0.445 77 M N -0.184 119.409 119.600 -0.011 0.000 2.123 77 M HA -0.067 4.413 4.480 -0.000 0.000 0.263 77 M C 2.031 178.280 176.300 -0.084 0.000 1.069 77 M CA 2.270 57.556 55.300 -0.024 0.000 1.133 77 M CB -0.302 32.284 32.600 -0.023 0.000 1.356 77 M HN 0.430 nan 8.290 nan 0.000 0.415 78 K N -0.986 119.327 120.400 -0.146 0.000 2.052 78 K HA -0.285 4.034 4.320 -0.000 0.000 0.215 78 K C 1.951 178.361 176.600 -0.317 0.000 1.053 78 K CA 2.170 58.309 56.287 -0.247 0.000 0.934 78 K CB -0.400 31.886 32.500 -0.356 0.000 0.717 78 K HN 0.509 nan 8.250 nan 0.000 0.450 79 H N 0.375 119.308 119.070 -0.229 0.000 2.333 79 H HA -0.042 4.514 4.556 -0.000 0.000 0.302 79 H C 2.326 177.148 175.328 -0.843 0.000 1.075 79 H CA 1.581 57.333 56.048 -0.492 0.000 1.348 79 H CB -0.287 29.214 29.762 -0.435 0.000 1.393 79 H HN 0.204 nan 8.280 nan 0.000 0.509 80 L N 0.480 121.479 121.223 -0.375 0.000 2.127 80 L HA -0.196 4.144 4.340 -0.000 0.000 0.211 80 L C 2.621 179.443 176.870 -0.081 0.000 1.089 80 L CA 0.777 55.498 54.840 -0.198 0.000 0.757 80 L CB -0.430 41.667 42.059 0.064 0.000 0.899 80 L HN 0.163 nan 8.230 nan 0.000 0.434 81 L N -0.645 120.523 121.223 -0.092 0.000 2.093 81 L HA -0.162 4.177 4.340 -0.000 0.000 0.208 81 L C 2.801 179.669 176.870 -0.004 0.000 1.085 81 L CA 1.458 56.284 54.840 -0.024 0.000 0.755 81 L CB -0.347 41.690 42.059 -0.038 0.000 0.904 81 L HN 0.396 nan 8.230 nan 0.000 0.435 82 S N -0.891 114.769 115.700 -0.066 0.000 2.461 82 S HA -0.071 4.399 4.470 -0.000 0.000 0.228 82 S C 1.873 176.599 174.600 0.210 0.000 1.005 82 S CA 0.230 58.449 58.200 0.032 0.000 0.942 82 S CB -0.382 62.827 63.200 0.014 0.000 0.776 82 S HN 0.185 nan 8.310 nan 0.000 0.514 83 F N 2.318 122.320 119.950 0.086 0.000 2.075 83 F HA 0.167 4.694 4.527 -0.000 0.000 0.297 83 F C 2.466 178.321 175.800 0.091 0.000 1.113 83 F CA 0.555 58.611 58.000 0.094 0.000 1.218 83 F CB -1.171 37.895 39.000 0.110 0.000 0.984 83 F HN 0.219 nan 8.300 nan 0.000 0.472 84 K N 0.141 120.714 120.400 0.288 0.000 2.089 84 K HA -0.272 4.048 4.320 -0.000 0.000 0.210 84 K C 2.137 178.809 176.600 0.120 0.000 1.048 84 K CA 1.920 58.309 56.287 0.170 0.000 0.926 84 K CB -0.179 32.393 32.500 0.120 0.000 0.714 84 K HN -0.021 nan 8.250 nan 0.000 0.448 85 K N 0.757 121.226 120.400 0.114 0.000 2.057 85 K HA -0.123 4.197 4.320 -0.000 0.000 0.207 85 K C 1.911 178.560 176.600 0.082 0.000 1.049 85 K CA 1.400 57.735 56.287 0.081 0.000 0.931 85 K CB 0.095 32.637 32.500 0.069 0.000 0.714 85 K HN 0.089 nan 8.250 nan 0.000 0.440 86 E N 0.445 120.717 120.200 0.119 0.000 2.077 86 E HA -0.173 4.176 4.350 -0.000 0.000 0.193 86 E C 2.044 178.678 176.600 0.057 0.000 0.989 86 E CA 0.948 57.404 56.400 0.093 0.000 0.800 86 E CB -0.219 29.553 29.700 0.120 0.000 0.746 86 E HN 0.324 nan 8.360 nan 0.000 0.452 87 L N 0.325 121.587 121.223 0.065 0.000 2.081 87 L HA -0.172 4.168 4.340 -0.000 0.000 0.212 87 L C 2.482 179.353 176.870 0.001 0.000 1.080 87 L CA 1.472 56.319 54.840 0.013 0.000 0.754 87 L CB -0.987 41.078 42.059 0.008 0.000 0.893 87 L HN 0.217 nan 8.230 nan 0.000 0.433 88 G N 0.038 108.850 108.800 0.021 0.000 2.446 88 G HA2 -0.317 3.643 3.960 -0.000 0.000 0.217 88 G HA3 -0.317 3.643 3.960 -0.000 0.000 0.217 88 G C 1.633 176.536 174.900 0.007 0.000 1.168 88 G CA 1.427 46.534 45.100 0.012 0.000 0.771 88 G HN 0.472 nan 8.290 nan 0.000 0.551 89 T N -0.432 114.130 114.554 0.014 0.000 2.881 89 T HA 0.029 4.379 4.350 -0.000 0.000 0.270 89 T C 2.216 176.916 174.700 -0.000 0.000 1.068 89 T CA 0.778 62.883 62.100 0.009 0.000 1.131 89 T CB -0.110 68.767 68.868 0.015 0.000 0.871 89 T HN 0.010 nan 8.240 nan 0.000 0.479 90 L N 1.366 122.586 121.223 -0.006 0.000 2.109 90 L HA 0.033 4.373 4.340 -0.000 0.000 0.207 90 L C 2.833 179.688 176.870 -0.025 0.000 1.086 90 L CA 1.577 56.406 54.840 -0.018 0.000 0.760 90 L CB -1.849 40.192 42.059 -0.029 0.000 0.910 90 L HN 0.370 nan 8.230 nan 0.000 0.437 91 T N -0.020 114.518 114.554 -0.026 0.000 2.639 91 T HA -0.123 4.227 4.350 -0.000 0.000 0.261 91 T C 2.007 176.696 174.700 -0.019 0.000 1.053 91 T CA 1.744 63.827 62.100 -0.029 0.000 1.158 91 T CB -0.232 68.618 68.868 -0.030 0.000 0.863 91 T HN 0.396 nan 8.240 nan 0.000 0.413 92 S N 2.286 117.979 115.700 -0.012 0.000 2.419 92 S HA -0.069 4.401 4.470 -0.000 0.000 0.235 92 S C 2.418 177.013 174.600 -0.008 0.000 1.019 92 S CA 0.852 59.047 58.200 -0.008 0.000 0.982 92 S CB -0.672 62.526 63.200 -0.003 0.000 0.789 92 S HN 0.555 nan 8.310 nan 0.000 0.490 93 A N 2.141 124.955 122.820 -0.009 0.000 1.877 93 A HA 0.054 4.374 4.320 -0.000 0.000 0.216 93 A C 2.072 179.649 177.584 -0.012 0.000 1.186 93 A CA 1.288 53.319 52.037 -0.009 0.000 0.620 93 A CB -0.729 18.265 19.000 -0.009 0.000 0.822 93 A HN 0.533 nan 8.150 nan 0.000 0.443 94 I N 0.060 120.620 120.570 -0.016 0.000 3.176 94 I HA -0.129 4.041 4.170 -0.000 0.000 0.275 94 I C 1.917 178.025 176.117 -0.016 0.000 1.298 94 I CA 0.621 61.910 61.300 -0.018 0.000 1.445 94 I CB -0.389 37.596 38.000 -0.024 0.000 1.075 94 I HN 0.303 nan 8.210 nan 0.000 0.482 95 N N 1.567 120.259 118.700 -0.014 0.000 2.396 95 N HA -0.106 4.634 4.740 -0.000 0.000 0.180 95 N C 1.130 176.635 175.510 -0.009 0.000 1.028 95 N CA 0.276 53.319 53.050 -0.012 0.000 0.893 95 N CB 0.058 38.539 38.487 -0.010 0.000 0.967 95 N HN 0.357 nan 8.380 nan 0.000 0.440 96 R N 0.000 120.495 120.500 -0.008 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 -0.007 0.000 0.921 96 R CB 0.000 30.296 30.300 -0.006 0.000 0.687 96 R HN 0.000 nan 8.270 nan 0.000 0.535