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 3bo0_1_B DATA FIRST_RESID 2 DATA SEQUENCE TKGKATVAFA REARTEVRKV IWPTRKPTKD EYLAVAKVTA LGISLLGIIG DATA SEQUENCE YIIHVPATYI KGILK 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 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.702 174.700 0.004 0.000 1.109 2 T CA 0.000 62.102 62.100 0.004 0.000 1.349 2 T CB 0.000 68.869 68.868 0.002 0.000 0.612 3 K N 1.742 122.142 120.400 -0.001 0.000 2.127 3 K HA -0.152 4.168 4.320 0.000 0.000 0.212 3 K C 2.306 178.907 176.600 0.002 0.000 1.050 3 K CA 2.475 58.759 56.287 -0.004 0.000 0.929 3 K CB -1.180 31.312 32.500 -0.012 0.000 0.715 3 K HN 0.531 nan 8.250 nan 0.000 0.457 4 G N 1.346 110.149 108.800 0.004 0.000 2.513 4 G HA2 -0.365 3.595 3.960 0.000 0.000 0.219 4 G HA3 -0.365 3.595 3.960 0.000 0.000 0.219 4 G C 1.459 176.371 174.900 0.019 0.000 1.160 4 G CA 1.391 46.497 45.100 0.010 0.000 0.767 4 G HN 0.440 nan 8.290 nan 0.000 0.571 5 K N 0.569 120.980 120.400 0.018 0.000 2.057 5 K HA 0.070 4.390 4.320 0.000 0.000 0.207 5 K C 2.834 179.456 176.600 0.037 0.000 1.049 5 K CA 1.228 57.530 56.287 0.025 0.000 0.931 5 K CB -0.323 32.189 32.500 0.019 0.000 0.714 5 K HN 0.231 nan 8.250 nan 0.000 0.440 6 A N 1.018 123.858 122.820 0.033 0.000 1.865 6 A HA -0.201 4.119 4.320 0.000 0.000 0.217 6 A C 2.272 179.903 177.584 0.079 0.000 1.191 6 A CA 2.590 54.655 52.037 0.047 0.000 0.623 6 A CB -1.471 17.542 19.000 0.022 0.000 0.826 6 A HN 0.656 nan 8.150 nan 0.000 0.444 7 T N -2.154 112.429 114.554 0.050 0.000 2.684 7 T HA -0.192 4.158 4.350 0.000 0.000 0.267 7 T C 1.772 176.549 174.700 0.128 0.000 1.036 7 T CA 1.762 63.904 62.100 0.070 0.000 1.148 7 T CB -1.200 67.682 68.868 0.024 0.000 0.863 7 T HN 0.435 nan 8.240 nan 0.000 0.436 8 V N 2.142 122.105 119.914 0.082 0.000 2.332 8 V HA -0.061 4.059 4.120 0.000 0.000 0.248 8 V C 2.964 179.105 176.094 0.079 0.000 1.055 8 V CA 2.227 64.570 62.300 0.071 0.000 1.038 8 V CB -1.402 30.448 31.823 0.044 0.000 0.651 8 V HN 0.705 nan 8.190 nan 0.000 0.450 9 A N -1.067 121.804 122.820 0.085 0.000 1.930 9 A HA -0.161 4.159 4.320 0.000 0.000 0.217 9 A C 2.100 179.739 177.584 0.092 0.000 1.175 9 A CA 1.934 54.014 52.037 0.072 0.000 0.627 9 A CB -0.819 18.221 19.000 0.067 0.000 0.815 9 A HN 0.708 nan 8.150 nan 0.000 0.443 10 F N 0.912 120.863 119.950 0.001 0.000 2.084 10 F HA -0.008 4.519 4.527 0.000 0.000 0.296 10 F C 2.564 178.366 175.800 0.002 0.000 1.111 10 F CA 1.263 59.264 58.000 0.001 0.000 1.224 10 F CB -0.461 38.540 39.000 0.001 0.000 0.991 10 F HN 0.255 nan 8.300 nan 0.000 0.471 11 A N 0.886 123.826 122.820 0.200 0.000 1.903 11 A HA -0.324 3.996 4.320 0.000 0.000 0.219 11 A C 2.383 179.939 177.584 -0.046 0.000 1.191 11 A CA 2.220 54.309 52.037 0.086 0.000 0.638 11 A CB -1.112 17.953 19.000 0.108 0.000 0.823 11 A HN 0.532 nan 8.150 nan 0.000 0.451 12 R N -0.334 120.146 120.500 -0.034 0.000 2.091 12 R HA -0.209 4.131 4.340 0.000 0.000 0.238 12 R C 2.256 178.491 176.300 -0.107 0.000 1.136 12 R CA 1.953 58.023 56.100 -0.051 0.000 0.959 12 R CB -0.310 29.975 30.300 -0.026 0.000 0.856 12 R HN 0.769 nan 8.270 nan 0.000 0.437 13 E N -0.215 119.875 120.200 -0.182 0.000 2.028 13 E HA -0.184 4.166 4.350 0.000 0.000 0.191 13 E C 1.857 178.283 176.600 -0.290 0.000 0.988 13 E CA 1.154 57.410 56.400 -0.240 0.000 0.799 13 E CB -0.187 29.326 29.700 -0.313 0.000 0.755 13 E HN 0.455 nan 8.360 nan 0.000 0.447 14 A N 1.693 124.241 122.820 -0.453 0.000 1.948 14 A HA -0.266 4.054 4.320 0.000 0.000 0.220 14 A C 2.226 179.719 177.584 -0.152 0.000 1.177 14 A CA 1.890 53.723 52.037 -0.340 0.000 0.636 14 A CB -0.704 18.102 19.000 -0.324 0.000 0.815 14 A HN 0.291 nan 8.150 nan 0.000 0.449 15 R N -0.374 120.058 120.500 -0.114 0.000 2.066 15 R HA -0.135 4.205 4.340 0.000 0.000 0.232 15 R C 2.400 178.669 176.300 -0.052 0.000 1.131 15 R CA 2.227 58.293 56.100 -0.056 0.000 0.955 15 R CB -0.700 29.579 30.300 -0.035 0.000 0.851 15 R HN 0.655 nan 8.270 nan 0.000 0.432 16 T N -1.422 113.091 114.554 -0.069 0.000 2.778 16 T HA -0.212 4.138 4.350 0.000 0.000 0.269 16 T C 1.699 176.366 174.700 -0.056 0.000 1.050 16 T CA 1.658 63.723 62.100 -0.057 0.000 1.137 16 T CB -0.296 68.531 68.868 -0.067 0.000 0.860 16 T HN 0.494 nan 8.240 nan 0.000 0.468 17 E N 0.365 120.522 120.200 -0.072 0.000 2.047 17 E HA -0.099 4.251 4.350 0.000 0.000 0.191 17 E C 2.287 178.869 176.600 -0.031 0.000 0.987 17 E CA 1.090 57.455 56.400 -0.058 0.000 0.799 17 E CB -0.259 29.397 29.700 -0.073 0.000 0.752 17 E HN 0.365 nan 8.360 nan 0.000 0.449 18 V N 1.623 121.523 119.914 -0.023 0.000 2.287 18 V HA -0.293 3.827 4.120 0.000 0.000 0.248 18 V C 2.575 178.679 176.094 0.017 0.000 1.053 18 V CA 2.505 64.805 62.300 0.001 0.000 1.027 18 V CB -0.532 31.293 31.823 0.004 0.000 0.646 18 V HN 0.329 nan 8.190 nan 0.000 0.447 19 R N -0.091 120.417 120.500 0.012 0.000 2.154 19 R HA -0.277 4.063 4.340 0.000 0.000 0.248 19 R C 2.429 178.753 176.300 0.039 0.000 1.155 19 R CA 2.388 58.507 56.100 0.032 0.000 0.979 19 R CB -0.391 29.919 30.300 0.017 0.000 0.869 19 R HN 0.651 nan 8.270 nan 0.000 0.452 20 K N -0.077 120.325 120.400 0.004 0.000 2.057 20 K HA -0.093 4.227 4.320 0.000 0.000 0.206 20 K C 1.916 178.535 176.600 0.032 0.000 1.050 20 K CA 1.377 57.653 56.287 -0.019 0.000 0.935 20 K CB -0.127 32.346 32.500 -0.045 0.000 0.715 20 K HN 0.155 nan 8.250 nan 0.000 0.439 21 V N 1.347 121.287 119.914 0.043 0.000 2.453 21 V HA -0.027 4.093 4.120 0.000 0.000 0.247 21 V C 1.132 177.292 176.094 0.110 0.000 1.048 21 V CA 1.068 63.407 62.300 0.065 0.000 1.049 21 V CB -0.059 31.788 31.823 0.042 0.000 0.672 21 V HN 0.336 nan 8.190 nan 0.000 0.457 22 I N 0.143 120.779 120.570 0.111 0.000 2.260 22 I HA 0.212 4.382 4.170 0.000 0.000 0.297 22 I C 0.255 176.512 176.117 0.233 0.000 1.143 22 I CA 0.283 61.659 61.300 0.126 0.000 1.271 22 I CB 0.144 38.194 38.000 0.083 0.000 1.461 22 I HN 0.644 nan 8.210 nan 0.000 0.530 23 W N 6.918 128.217 121.300 -0.002 0.000 5.513 23 W HA 0.136 4.796 4.660 0.000 0.000 0.157 23 W C -1.966 174.551 176.519 -0.004 0.000 2.440 23 W CA 0.961 58.304 57.345 -0.003 0.000 1.880 23 W CB -0.659 28.796 29.460 -0.009 0.000 0.675 23 W HN 0.281 nan 8.180 nan 0.000 1.113 24 P HA -0.401 nan 4.420 nan 0.000 0.246 24 P C 1.117 178.205 177.300 -0.353 0.000 0.762 24 P CA 3.959 67.086 63.100 0.046 0.000 1.095 24 P CB -0.945 30.821 31.700 0.110 0.000 0.775 25 T N -1.890 112.551 114.554 -0.189 0.000 1.694 25 T HA -0.323 4.027 4.350 0.000 0.000 0.107 25 T C 1.407 175.928 174.700 -0.298 0.000 1.851 25 T CA 2.954 64.934 62.100 -0.200 0.000 0.800 25 T CB -0.989 67.778 68.868 -0.169 0.000 0.771 25 T HN 0.309 nan 8.240 nan 0.000 0.400 26 R N 1.102 121.369 120.500 -0.388 0.000 2.544 26 R HA 0.171 4.511 4.340 0.000 0.000 0.426 26 R C -0.409 175.570 176.300 -0.535 0.000 0.943 26 R CA 0.588 56.456 56.100 -0.387 0.000 1.162 26 R CB 0.124 30.300 30.300 -0.207 0.000 1.588 26 R HN 0.557 nan 8.270 nan 0.000 0.563 27 K N -0.247 119.607 120.400 -0.910 0.000 3.311 27 K HA -0.145 4.175 4.320 0.000 0.000 0.270 27 K C -1.965 174.439 176.600 -0.327 0.000 0.927 27 K CA 1.178 56.880 56.287 -0.974 0.000 0.706 27 K CB -1.647 30.128 32.500 -1.207 0.000 1.418 27 K HN 0.360 nan 8.250 nan 0.000 0.459 28 P HA 0.051 nan 4.420 nan 0.000 0.242 28 P C -0.288 176.887 177.300 -0.208 0.000 1.176 28 P CA 0.917 63.873 63.100 -0.240 0.000 0.859 28 P CB 0.724 32.376 31.700 -0.081 0.000 1.010 29 T N -3.242 111.233 114.554 -0.132 0.000 3.486 29 T HA 0.168 4.518 4.350 0.000 0.000 0.375 29 T C -0.327 174.341 174.700 -0.053 0.000 1.459 29 T CA -0.847 61.193 62.100 -0.100 0.000 1.151 29 T CB 1.358 70.186 68.868 -0.067 0.000 1.336 29 T HN -0.159 nan 8.240 nan 0.000 0.477 30 K N 1.223 121.589 120.400 -0.057 0.000 3.354 30 K HA -0.023 4.297 4.320 0.000 0.000 0.295 30 K C 0.209 176.805 176.600 -0.008 0.000 0.831 30 K CA 0.950 57.219 56.287 -0.029 0.000 1.056 30 K CB -0.319 32.161 32.500 -0.033 0.000 1.090 30 K HN 0.673 nan 8.250 nan 0.000 0.410 31 D N -1.329 119.074 120.400 0.005 0.000 1.638 31 D HA -0.110 4.530 4.640 0.000 0.000 0.722 31 D C 0.895 177.207 176.300 0.019 0.000 0.662 31 D CA 0.096 54.102 54.000 0.010 0.000 1.220 31 D CB -0.121 40.676 40.800 -0.005 0.000 1.303 31 D HN 0.327 nan 8.370 nan 0.000 0.452 32 E N -0.145 120.067 120.200 0.021 0.000 1.987 32 E HA -0.203 4.147 4.350 0.000 0.000 0.200 32 E C 1.844 178.477 176.600 0.055 0.000 0.990 32 E CA 1.040 57.455 56.400 0.024 0.000 0.859 32 E CB -0.379 29.331 29.700 0.017 0.000 0.805 32 E HN 0.204 nan 8.360 nan 0.000 0.499 33 Y N 0.946 121.226 120.300 -0.032 0.000 1.980 33 Y HA -0.384 4.167 4.550 0.000 0.000 0.249 33 Y C 2.324 178.214 175.900 -0.016 0.000 1.215 33 Y CA 2.449 60.537 58.100 -0.021 0.000 1.075 33 Y CB -0.943 37.506 38.460 -0.019 0.000 0.894 33 Y HN 0.365 nan 8.280 nan 0.000 0.503 34 L N 0.702 122.042 121.223 0.195 0.000 2.123 34 L HA -0.311 4.029 4.340 0.000 0.000 0.217 34 L C 2.402 179.242 176.870 -0.049 0.000 1.081 34 L CA 2.276 57.162 54.840 0.076 0.000 0.772 34 L CB -1.533 40.585 42.059 0.098 0.000 0.890 34 L HN 0.464 nan 8.230 nan 0.000 0.437 35 A N -1.077 121.718 122.820 -0.042 0.000 1.849 35 A HA -0.257 4.063 4.320 0.000 0.000 0.217 35 A C 2.419 179.945 177.584 -0.097 0.000 1.202 35 A CA 2.650 54.654 52.037 -0.055 0.000 0.629 35 A CB -1.565 17.412 19.000 -0.038 0.000 0.834 35 A HN 0.407 nan 8.150 nan 0.000 0.447 36 V N 0.015 119.843 119.914 -0.142 0.000 2.250 36 V HA -0.325 3.795 4.120 0.000 0.000 0.253 36 V C 2.770 178.761 176.094 -0.172 0.000 1.065 36 V CA 3.073 65.275 62.300 -0.163 0.000 1.039 36 V CB -1.135 30.555 31.823 -0.221 0.000 0.647 36 V HN 0.716 nan 8.190 nan 0.000 0.446 37 A N -0.633 122.039 122.820 -0.247 0.000 1.940 37 A HA -0.300 4.020 4.320 0.000 0.000 0.219 37 A C 2.338 179.864 177.584 -0.097 0.000 1.176 37 A CA 2.418 54.347 52.037 -0.181 0.000 0.631 37 A CB -0.689 18.194 19.000 -0.194 0.000 0.814 37 A HN 0.718 nan 8.150 nan 0.000 0.446 38 K N -0.498 119.853 120.400 -0.081 0.000 1.973 38 K HA -0.102 4.218 4.320 0.000 0.000 0.212 38 K C 1.950 178.523 176.600 -0.046 0.000 1.047 38 K CA 1.679 57.936 56.287 -0.049 0.000 0.937 38 K CB -0.540 31.938 32.500 -0.037 0.000 0.721 38 K HN 0.193 nan 8.250 nan 0.000 0.440 39 V N 1.713 121.597 119.914 -0.050 0.000 2.332 39 V HA -0.269 3.851 4.120 0.000 0.000 0.248 39 V C 2.385 178.454 176.094 -0.042 0.000 1.055 39 V CA 2.935 65.210 62.300 -0.041 0.000 1.038 39 V CB -0.775 31.024 31.823 -0.041 0.000 0.651 39 V HN 0.831 nan 8.190 nan 0.000 0.450 40 T N -1.127 113.394 114.554 -0.055 0.000 2.674 40 T HA -0.136 4.215 4.350 0.000 0.000 0.265 40 T C 2.008 176.684 174.700 -0.040 0.000 1.039 40 T CA 1.822 63.892 62.100 -0.050 0.000 1.150 40 T CB -0.994 67.835 68.868 -0.067 0.000 0.864 40 T HN 0.697 nan 8.240 nan 0.000 0.427 41 A N 1.516 124.310 122.820 -0.043 0.000 1.902 41 A HA 0.132 4.452 4.320 0.000 0.000 0.217 41 A C 2.372 179.940 177.584 -0.027 0.000 1.181 41 A CA 1.588 53.605 52.037 -0.033 0.000 0.623 41 A CB -0.975 18.006 19.000 -0.032 0.000 0.818 41 A HN 0.478 nan 8.150 nan 0.000 0.443 42 L N 0.183 121.389 121.223 -0.028 0.000 2.046 42 L HA -0.049 4.291 4.340 0.000 0.000 0.208 42 L C 2.362 179.221 176.870 -0.019 0.000 1.077 42 L CA 2.371 57.198 54.840 -0.022 0.000 0.747 42 L CB -1.097 40.949 42.059 -0.022 0.000 0.896 42 L HN 0.297 nan 8.230 nan 0.000 0.432 43 G N -0.469 108.319 108.800 -0.020 0.000 2.404 43 G HA2 -0.284 3.676 3.960 0.000 0.000 0.215 43 G HA3 -0.284 3.676 3.960 0.000 0.000 0.215 43 G C 1.720 176.613 174.900 -0.013 0.000 1.174 43 G CA 0.879 45.970 45.100 -0.016 0.000 0.780 43 G HN 0.501 nan 8.290 nan 0.000 0.537 44 I N 0.450 121.010 120.570 -0.016 0.000 2.361 44 I HA -0.149 4.021 4.170 0.000 0.000 0.251 44 I C 2.775 178.884 176.117 -0.013 0.000 1.133 44 I CA 1.551 62.843 61.300 -0.014 0.000 1.413 44 I CB -0.050 37.940 38.000 -0.017 0.000 1.073 44 I HN 0.258 nan 8.210 nan 0.000 0.424 45 S N 0.615 116.305 115.700 -0.016 0.000 2.356 45 S HA -0.202 4.268 4.470 0.000 0.000 0.223 45 S C 1.977 176.571 174.600 -0.010 0.000 1.032 45 S CA 1.640 59.828 58.200 -0.018 0.000 1.005 45 S CB -0.407 62.779 63.200 -0.023 0.000 0.867 45 S HN 0.481 nan 8.310 nan 0.000 0.449 46 L N 1.488 122.707 121.223 -0.007 0.000 1.994 46 L HA 0.037 4.377 4.340 0.000 0.000 0.208 46 L C 2.214 179.090 176.870 0.009 0.000 1.071 46 L CA 1.874 56.714 54.840 0.001 0.000 0.745 46 L CB -1.052 41.006 42.059 -0.001 0.000 0.892 46 L HN 0.447 nan 8.230 nan 0.000 0.431 47 L N -0.124 121.103 121.223 0.007 0.000 2.042 47 L HA -0.042 4.298 4.340 0.000 0.000 0.210 47 L C 2.292 179.174 176.870 0.020 0.000 1.076 47 L CA 2.174 57.021 54.840 0.012 0.000 0.749 47 L CB -1.459 40.603 42.059 0.006 0.000 0.893 47 L HN 0.343 nan 8.230 nan 0.000 0.432 48 G N -0.517 108.291 108.800 0.013 0.000 2.402 48 G HA2 -0.267 3.693 3.960 0.000 0.000 0.216 48 G HA3 -0.267 3.693 3.960 0.000 0.000 0.216 48 G C 1.715 176.643 174.900 0.048 0.000 1.162 48 G CA 0.872 45.984 45.100 0.019 0.000 0.777 48 G HN 0.502 nan 8.290 nan 0.000 0.539 49 I N 0.394 120.984 120.570 0.033 0.000 2.179 49 I HA -0.125 4.045 4.170 0.000 0.000 0.242 49 I C 2.538 178.720 176.117 0.107 0.000 1.088 49 I CA 1.142 62.474 61.300 0.053 0.000 1.357 49 I CB -0.082 37.927 38.000 0.016 0.000 1.051 49 I HN 0.242 nan 8.210 nan 0.000 0.409 50 I N 0.696 121.308 120.570 0.071 0.000 2.194 50 I HA -0.262 3.908 4.170 0.000 0.000 0.246 50 I C 2.302 178.473 176.117 0.089 0.000 1.093 50 I CA 1.947 63.289 61.300 0.070 0.000 1.355 50 I CB -0.600 37.426 38.000 0.043 0.000 1.046 50 I HN 0.354 nan 8.210 nan 0.000 0.413 51 G N -0.519 108.335 108.800 0.090 0.000 2.422 51 G HA2 -0.347 3.613 3.960 0.000 0.000 0.218 51 G HA3 -0.347 3.613 3.960 0.000 0.000 0.218 51 G C 1.529 176.519 174.900 0.149 0.000 1.146 51 G CA 0.962 46.119 45.100 0.095 0.000 0.769 51 G HN 0.536 nan 8.290 nan 0.000 0.547 52 Y N 0.854 121.180 120.300 0.043 0.000 2.133 52 Y HA 0.004 4.554 4.550 0.000 0.000 0.287 52 Y C 2.482 178.438 175.900 0.093 0.000 1.134 52 Y CA 1.554 59.697 58.100 0.072 0.000 1.133 52 Y CB -0.216 38.262 38.460 0.030 0.000 0.987 52 Y HN 0.166 nan 8.280 nan 0.000 0.502 53 I N -0.098 120.606 120.570 0.223 0.000 2.151 53 I HA -0.330 3.840 4.170 0.000 0.000 0.243 53 I C 2.389 178.515 176.117 0.015 0.000 1.080 53 I CA 2.025 63.391 61.300 0.111 0.000 1.339 53 I CB -0.285 37.782 38.000 0.112 0.000 1.039 53 I HN 0.491 nan 8.210 nan 0.000 0.409 54 I N -0.122 120.472 120.570 0.039 0.000 2.286 54 I HA -0.256 3.914 4.170 0.000 0.000 0.245 54 I C 2.300 178.416 176.117 -0.001 0.000 1.104 54 I CA 0.887 62.198 61.300 0.019 0.000 1.397 54 I CB -0.421 37.601 38.000 0.037 0.000 1.072 54 I HN 0.391 nan 8.210 nan 0.000 0.417 55 H N 0.445 119.466 119.070 -0.081 0.000 3.051 55 H HA -0.138 4.418 4.556 0.000 0.000 0.224 55 H C 2.078 177.297 175.328 -0.181 0.000 1.434 55 H CA 1.574 57.558 56.048 -0.108 0.000 1.333 55 H CB -0.238 29.469 29.762 -0.092 0.000 1.835 55 H HN 0.134 nan 8.280 nan 0.000 0.883 56 V N 1.912 121.623 119.914 -0.338 0.000 2.408 56 V HA -0.410 3.710 4.120 0.000 0.000 0.231 56 V C -0.806 175.129 176.094 -0.265 0.000 1.017 56 V CA 3.950 66.061 62.300 -0.315 0.000 1.102 56 V CB -1.761 29.800 31.823 -0.438 0.000 0.904 56 V HN 0.889 nan 8.190 nan 0.000 0.489 57 P HA -0.393 nan 4.420 nan 0.000 0.231 57 P C 1.449 178.706 177.300 -0.071 0.000 1.032 57 P CA 4.119 67.138 63.100 -0.135 0.000 1.048 57 P CB -0.780 30.855 31.700 -0.110 0.000 0.731 58 A N -0.625 122.134 122.820 -0.102 0.000 1.832 58 A HA -0.150 4.170 4.320 0.000 0.000 0.214 58 A C 2.420 179.970 177.584 -0.056 0.000 1.200 58 A CA 3.592 55.589 52.037 -0.066 0.000 0.610 58 A CB -2.037 16.908 19.000 -0.092 0.000 0.842 58 A HN 0.450 nan 8.150 nan 0.000 0.444 59 T N -2.725 111.737 114.554 -0.155 0.000 2.873 59 T HA -0.400 3.950 4.350 0.000 0.000 0.258 59 T C 1.659 176.337 174.700 -0.036 0.000 1.024 59 T CA 2.327 64.348 62.100 -0.133 0.000 1.165 59 T CB -0.924 67.822 68.868 -0.203 0.000 0.827 59 T HN 0.569 nan 8.240 nan 0.000 0.495 60 Y N 1.072 121.308 120.300 -0.105 0.000 2.352 60 Y HA 0.183 4.733 4.550 0.000 0.000 0.292 60 Y C 2.203 178.072 175.900 -0.053 0.000 1.136 60 Y CA 0.928 58.989 58.100 -0.066 0.000 1.227 60 Y CB -0.157 38.268 38.460 -0.058 0.000 0.991 60 Y HN 0.382 nan 8.280 nan 0.000 0.545 61 I N -0.385 120.213 120.570 0.047 0.000 2.339 61 I HA -0.198 3.972 4.170 0.000 0.000 0.245 61 I C 2.008 178.083 176.117 -0.070 0.000 1.096 61 I CA 0.993 62.287 61.300 -0.010 0.000 1.408 61 I CB -0.192 37.827 38.000 0.033 0.000 1.092 61 I HN 0.074 nan 8.210 nan 0.000 0.423 62 K N 0.630 120.992 120.400 -0.063 0.000 2.152 62 K HA -0.150 4.170 4.320 0.000 0.000 0.206 62 K C 1.874 178.425 176.600 -0.082 0.000 1.048 62 K CA 1.538 57.785 56.287 -0.065 0.000 0.933 62 K CB -0.379 32.083 32.500 -0.063 0.000 0.721 62 K HN 0.548 nan 8.250 nan 0.000 0.447 63 G N 1.000 109.731 108.800 -0.115 0.000 2.492 63 G HA2 -0.130 3.831 3.960 0.000 0.000 0.214 63 G HA3 -0.130 3.831 3.960 0.000 0.000 0.214 63 G C 1.318 176.117 174.900 -0.168 0.000 1.147 63 G CA -0.139 44.883 45.100 -0.129 0.000 0.809 63 G HN 0.246 nan 8.290 nan 0.000 0.533 64 I N -0.068 120.356 120.570 -0.243 0.000 3.444 64 I HA 0.238 4.408 4.170 0.000 0.000 0.287 64 I C 1.455 177.491 176.117 -0.135 0.000 1.302 64 I CA 0.424 61.573 61.300 -0.251 0.000 1.368 64 I CB 0.376 38.136 38.000 -0.399 0.000 1.048 64 I HN 0.147 nan 8.210 nan 0.000 0.487 65 L N -0.097 121.066 121.223 -0.101 0.000 3.217 65 L HA 0.317 4.657 4.340 0.000 0.000 0.288 65 L C 0.634 177.472 176.870 -0.052 0.000 1.202 65 L CA -0.101 54.701 54.840 -0.063 0.000 1.027 65 L CB -0.288 41.743 42.059 -0.047 0.000 1.427 65 L HN -0.057 nan 8.230 nan 0.000 0.600 66 K N 0.000 120.364 120.400 -0.060 0.000 0.000 66 K HA 0.000 4.320 4.320 0.000 0.000 0.000 66 K CA 0.000 56.259 56.287 -0.047 0.000 0.000 66 K CB 0.000 32.470 32.500 -0.050 0.000 0.000 66 K HN 0.000 nan 8.250 nan 0.000 0.000