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 1xwr_1_B DATA FIRST_RESID 4 DATA SEQUENCE ANKRNEALRI ESALLNKIAM LGTEKTAEAV GVDKSQISRW KRDWIPKFSM DATA SEQUENCE LLAVLEWGVV DDDMARLARQ VAAILTN 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 4 A HA 0.000 nan 4.320 nan 0.000 0.000 4 A C 0.000 177.583 177.584 -0.002 0.000 0.000 4 A CA 0.000 52.036 52.037 -0.002 0.000 0.000 4 A CB 0.000 19.000 19.000 -0.001 0.000 0.000 5 N N 0.224 118.923 118.700 -0.002 0.000 2.171 5 N HA -0.080 4.661 4.740 0.000 0.000 0.184 5 N C 1.531 177.039 175.510 -0.003 0.000 1.021 5 N CA 1.684 54.733 53.050 -0.002 0.000 0.854 5 N CB -0.005 38.482 38.487 -0.001 0.000 0.994 5 N HN 0.253 nan 8.380 nan 0.000 0.426 6 K N 0.693 121.092 120.400 -0.002 0.000 2.148 6 K HA 0.026 4.346 4.320 0.000 0.000 0.204 6 K C 1.899 178.494 176.600 -0.009 0.000 1.050 6 K CA 0.545 56.830 56.287 -0.005 0.000 0.942 6 K CB -0.192 32.306 32.500 -0.002 0.000 0.724 6 K HN 0.214 nan 8.250 nan 0.000 0.446 7 R N 1.143 121.639 120.500 -0.007 0.000 2.080 7 R HA -0.072 4.268 4.340 0.000 0.000 0.236 7 R C 1.924 178.217 176.300 -0.011 0.000 1.137 7 R CA 1.561 57.656 56.100 -0.008 0.000 0.943 7 R CB -0.873 29.424 30.300 -0.006 0.000 0.846 7 R HN 0.412 nan 8.270 nan 0.000 0.431 8 N N 0.345 119.040 118.700 -0.010 0.000 2.106 8 N HA -0.178 4.562 4.740 0.000 0.000 0.188 8 N C 1.705 177.207 175.510 -0.013 0.000 1.029 8 N CA 1.045 54.088 53.050 -0.011 0.000 0.848 8 N CB -0.144 38.338 38.487 -0.008 0.000 1.007 8 N HN 0.130 nan 8.380 nan 0.000 0.423 9 E N 1.342 121.535 120.200 -0.012 0.000 2.058 9 E HA -0.140 4.210 4.350 0.000 0.000 0.194 9 E C 1.849 178.435 176.600 -0.024 0.000 0.997 9 E CA 1.460 57.852 56.400 -0.013 0.000 0.801 9 E CB -0.430 29.265 29.700 -0.008 0.000 0.746 9 E HN 0.359 nan 8.360 nan 0.000 0.450 10 A N 0.167 122.970 122.820 -0.029 0.000 1.892 10 A HA -0.200 4.120 4.320 0.000 0.000 0.218 10 A C 2.138 179.697 177.584 -0.042 0.000 1.188 10 A CA 1.799 53.810 52.037 -0.043 0.000 0.631 10 A CB -0.823 18.157 19.000 -0.034 0.000 0.822 10 A HN 0.332 nan 8.150 nan 0.000 0.447 11 L N -0.615 120.589 121.223 -0.030 0.000 2.093 11 L HA -0.070 4.270 4.340 0.000 0.000 0.208 11 L C 2.540 179.392 176.870 -0.030 0.000 1.085 11 L CA 1.990 56.812 54.840 -0.030 0.000 0.755 11 L CB -0.904 41.141 42.059 -0.022 0.000 0.904 11 L HN 0.474 nan 8.230 nan 0.000 0.435 12 R N -0.231 120.255 120.500 -0.024 0.000 2.081 12 R HA -0.144 4.197 4.340 0.000 0.000 0.235 12 R C 2.324 178.610 176.300 -0.024 0.000 1.131 12 R CA 1.471 57.559 56.100 -0.019 0.000 0.960 12 R CB -0.223 30.070 30.300 -0.013 0.000 0.856 12 R HN 0.297 nan 8.270 nan 0.000 0.436 13 I N 0.503 121.053 120.570 -0.034 0.000 2.202 13 I HA -0.255 3.915 4.170 0.000 0.000 0.242 13 I C 2.544 178.626 176.117 -0.057 0.000 1.091 13 I CA 1.410 62.681 61.300 -0.047 0.000 1.368 13 I CB -0.419 37.532 38.000 -0.083 0.000 1.058 13 I HN 0.378 nan 8.210 nan 0.000 0.410 14 E N 0.628 120.790 120.200 -0.062 0.000 2.058 14 E HA -0.294 4.056 4.350 0.000 0.000 0.194 14 E C 2.284 178.850 176.600 -0.056 0.000 0.997 14 E CA 1.851 58.213 56.400 -0.063 0.000 0.801 14 E CB -0.034 29.631 29.700 -0.058 0.000 0.746 14 E HN 0.336 nan 8.360 nan 0.000 0.450 15 S N -0.313 115.361 115.700 -0.043 0.000 2.356 15 S HA -0.175 4.295 4.470 0.000 0.000 0.223 15 S C 2.054 176.637 174.600 -0.028 0.000 1.032 15 S CA 1.437 59.616 58.200 -0.036 0.000 1.005 15 S CB -0.362 62.822 63.200 -0.026 0.000 0.867 15 S HN 0.445 nan 8.310 nan 0.000 0.449 16 A N 1.560 124.368 122.820 -0.020 0.000 1.902 16 A HA 0.027 4.347 4.320 0.000 0.000 0.217 16 A C 2.266 179.847 177.584 -0.005 0.000 1.181 16 A CA 1.562 53.596 52.037 -0.005 0.000 0.623 16 A CB -0.848 18.156 19.000 0.007 0.000 0.818 16 A HN 0.589 nan 8.150 nan 0.000 0.443 17 L N -1.118 120.095 121.223 -0.016 0.000 2.017 17 L HA -0.178 4.162 4.340 0.000 0.000 0.208 17 L C 2.457 179.298 176.870 -0.048 0.000 1.073 17 L CA 0.800 55.631 54.840 -0.014 0.000 0.745 17 L CB -0.639 41.410 42.059 -0.017 0.000 0.894 17 L HN 0.274 nan 8.230 nan 0.000 0.432 18 L N 0.113 121.289 121.223 -0.077 0.000 2.079 18 L HA -0.209 4.131 4.340 0.000 0.000 0.210 18 L C 2.340 179.178 176.870 -0.054 0.000 1.081 18 L CA 1.588 56.370 54.840 -0.097 0.000 0.752 18 L CB -1.392 40.609 42.059 -0.097 0.000 0.896 18 L HN 0.299 nan 8.230 nan 0.000 0.433 19 N N -0.652 118.029 118.700 -0.030 0.000 2.084 19 N HA -0.164 4.577 4.740 0.000 0.000 0.190 19 N C 1.895 177.406 175.510 0.002 0.000 1.030 19 N CA 0.865 53.907 53.050 -0.012 0.000 0.849 19 N CB -0.158 38.325 38.487 -0.006 0.000 1.012 19 N HN 0.147 nan 8.380 nan 0.000 0.423 20 K N 1.226 121.632 120.400 0.009 0.000 2.026 20 K HA 0.029 4.349 4.320 0.000 0.000 0.208 20 K C 2.108 178.730 176.600 0.035 0.000 1.048 20 K CA 0.625 56.929 56.287 0.028 0.000 0.929 20 K CB -0.585 31.940 32.500 0.042 0.000 0.713 20 K HN 0.212 nan 8.250 nan 0.000 0.439 21 I N 0.820 121.405 120.570 0.024 0.000 2.194 21 I HA -0.319 3.851 4.170 0.000 0.000 0.246 21 I C 2.335 178.479 176.117 0.046 0.000 1.093 21 I CA 1.386 62.714 61.300 0.045 0.000 1.355 21 I CB -0.303 37.682 38.000 -0.025 0.000 1.046 21 I HN 0.103 nan 8.210 nan 0.000 0.413 22 A N 0.504 123.334 122.820 0.017 0.000 1.930 22 A HA -0.175 4.145 4.320 0.000 0.000 0.217 22 A C 2.313 179.914 177.584 0.027 0.000 1.175 22 A CA 1.374 53.424 52.037 0.020 0.000 0.627 22 A CB -0.524 18.479 19.000 0.004 0.000 0.815 22 A HN 0.365 nan 8.150 nan 0.000 0.443 23 M N -1.277 118.339 119.600 0.026 0.000 2.374 23 M HA -0.063 4.417 4.480 0.000 0.000 0.264 23 M C 1.530 177.851 176.300 0.036 0.000 1.067 23 M CA 0.955 56.272 55.300 0.028 0.000 1.103 23 M CB -0.247 32.369 32.600 0.026 0.000 1.402 23 M HN 0.297 nan 8.290 nan 0.000 0.444 24 L N -0.755 120.496 121.223 0.047 0.000 2.408 24 L HA 0.322 4.662 4.340 0.000 0.000 0.215 24 L C 0.840 177.744 176.870 0.057 0.000 1.081 24 L CA 0.698 55.571 54.840 0.054 0.000 0.840 24 L CB -0.002 42.099 42.059 0.070 0.000 1.002 24 L HN 0.374 nan 8.230 nan 0.000 0.468 25 G N -1.509 107.329 108.800 0.064 0.000 3.226 25 G HA2 -0.151 3.809 3.960 0.000 0.000 0.685 25 G HA3 -0.151 3.809 3.960 0.000 0.000 0.685 25 G C 0.411 175.372 174.900 0.102 0.000 1.207 25 G CA -0.184 44.955 45.100 0.066 0.000 0.877 25 G HN -0.101 nan 8.290 nan 0.000 0.585 26 T N 1.351 115.971 114.554 0.111 0.000 2.788 26 T HA -0.077 4.273 4.350 0.000 0.000 0.268 26 T C 2.249 177.055 174.700 0.177 0.000 1.044 26 T CA 2.006 64.218 62.100 0.185 0.000 1.139 26 T CB -0.088 68.875 68.868 0.158 0.000 0.867 26 T HN 0.583 nan 8.240 nan 0.000 0.454 27 E N 1.529 121.788 120.200 0.099 0.000 2.028 27 E HA -0.070 4.280 4.350 0.000 0.000 0.191 27 E C 2.360 178.984 176.600 0.040 0.000 0.988 27 E CA 1.019 57.453 56.400 0.056 0.000 0.799 27 E CB -0.223 29.499 29.700 0.036 0.000 0.755 27 E HN 0.506 nan 8.360 nan 0.000 0.447 28 K N 0.338 120.767 120.400 0.048 0.000 2.032 28 K HA -0.083 4.237 4.320 0.000 0.000 0.209 28 K C 2.332 178.959 176.600 0.045 0.000 1.048 28 K CA 1.508 57.817 56.287 0.037 0.000 0.927 28 K CB -0.540 31.984 32.500 0.041 0.000 0.712 28 K HN 0.066 nan 8.250 nan 0.000 0.441 29 T N 1.556 116.168 114.554 0.096 0.000 2.684 29 T HA -0.173 4.177 4.350 0.000 0.000 0.267 29 T C 2.079 176.810 174.700 0.051 0.000 1.036 29 T CA 1.621 63.805 62.100 0.140 0.000 1.148 29 T CB -0.345 68.692 68.868 0.281 0.000 0.863 29 T HN 0.388 nan 8.240 nan 0.000 0.436 30 A N 1.233 124.035 122.820 -0.029 0.000 1.892 30 A HA -0.213 4.107 4.320 0.000 0.000 0.218 30 A C 2.184 179.631 177.584 -0.227 0.000 1.188 30 A CA 2.289 54.113 52.037 -0.354 0.000 0.631 30 A CB -0.761 18.046 19.000 -0.321 0.000 0.822 30 A HN 0.660 nan 8.150 nan 0.000 0.447 31 E N -0.256 119.879 120.200 -0.109 0.000 2.051 31 E HA -0.118 4.232 4.350 0.000 0.000 0.192 31 E C 2.075 178.634 176.600 -0.068 0.000 0.991 31 E CA 1.282 57.633 56.400 -0.080 0.000 0.799 31 E CB -0.322 29.354 29.700 -0.041 0.000 0.748 31 E HN 0.527 nan 8.360 nan 0.000 0.449 32 A N 0.216 123.012 122.820 -0.040 0.000 1.972 32 A HA -0.098 4.222 4.320 0.000 0.000 0.219 32 A C 2.217 179.779 177.584 -0.037 0.000 1.169 32 A CA 1.339 53.363 52.037 -0.022 0.000 0.635 32 A CB -0.180 18.826 19.000 0.010 0.000 0.810 32 A HN 0.245 nan 8.150 nan 0.000 0.446 33 V N -0.990 118.883 119.914 -0.068 0.000 3.608 33 V HA 0.270 4.391 4.120 0.000 0.000 0.269 33 V C 1.604 177.614 176.094 -0.140 0.000 1.245 33 V CA 0.813 63.062 62.300 -0.086 0.000 1.138 33 V CB -0.779 31.003 31.823 -0.067 0.000 0.841 33 V HN 1.063 nan 8.190 nan 0.000 0.451 34 G N 1.145 109.855 108.800 -0.150 0.000 2.212 34 G HA2 -0.186 3.774 3.960 0.000 0.000 0.255 34 G HA3 -0.186 3.774 3.960 0.000 0.000 0.255 34 G C 0.030 174.813 174.900 -0.194 0.000 1.062 34 G CA 0.401 45.414 45.100 -0.145 0.000 0.815 34 G HN 0.867 nan 8.290 nan 0.000 0.497 35 V N -0.300 119.436 119.914 -0.297 0.000 2.384 35 V HA 0.603 4.723 4.120 0.000 0.000 0.287 35 V C 0.292 176.238 176.094 -0.246 0.000 1.020 35 V CA -0.965 61.130 62.300 -0.341 0.000 0.850 35 V CB 1.680 33.039 31.823 -0.773 0.000 0.987 35 V HN 0.316 nan 8.190 nan 0.000 0.436 36 D N 5.135 125.458 120.400 -0.127 0.000 2.455 36 D HA 0.062 4.702 4.640 0.000 0.000 0.241 36 D C 1.155 177.410 176.300 -0.075 0.000 1.138 36 D CA 0.133 54.085 54.000 -0.080 0.000 0.877 36 D CB 1.254 42.034 40.800 -0.034 0.000 1.187 36 D HN 0.682 nan 8.370 nan 0.000 0.451 37 K N 1.371 121.735 120.400 -0.060 0.000 2.107 37 K HA -0.216 4.104 4.320 0.000 0.000 0.211 37 K C 1.909 178.498 176.600 -0.018 0.000 1.049 37 K CA 1.757 58.023 56.287 -0.036 0.000 0.927 37 K CB -0.234 32.253 32.500 -0.021 0.000 0.714 37 K HN 0.496 nan 8.250 nan 0.000 0.452 38 S N 0.561 116.252 115.700 -0.014 0.000 2.474 38 S HA -0.096 4.374 4.470 0.000 0.000 0.235 38 S C 1.628 176.223 174.600 -0.007 0.000 0.997 38 S CA 0.760 58.956 58.200 -0.006 0.000 0.949 38 S CB 0.089 63.289 63.200 0.000 0.000 0.766 38 S HN 0.224 nan 8.310 nan 0.000 0.517 39 Q N 0.247 120.042 119.800 -0.008 0.000 2.319 39 Q HA 0.379 4.719 4.340 0.000 0.000 0.209 39 Q C 1.913 177.883 176.000 -0.049 0.000 0.884 39 Q CA 0.009 55.801 55.803 -0.019 0.000 0.938 39 Q CB -0.218 28.586 28.738 0.110 0.000 1.098 39 Q HN 0.591 nan 8.270 nan 0.000 0.517 40 I N 0.522 121.103 120.570 0.019 0.000 2.185 40 I HA -0.354 3.816 4.170 0.000 0.000 0.246 40 I C 2.431 178.652 176.117 0.173 0.000 1.088 40 I CA 1.503 62.919 61.300 0.194 0.000 1.347 40 I CB -0.271 37.830 38.000 0.169 0.000 1.041 40 I HN 0.144 nan 8.210 nan 0.000 0.415 41 S N 0.343 116.053 115.700 0.017 0.000 2.355 41 S HA -0.187 4.283 4.470 0.000 0.000 0.222 41 S C 2.213 176.715 174.600 -0.163 0.000 1.031 41 S CA 1.211 59.382 58.200 -0.048 0.000 0.993 41 S CB -0.190 62.978 63.200 -0.052 0.000 0.859 41 S HN 0.296 nan 8.310 nan 0.000 0.453 42 R N -0.948 119.386 120.500 -0.277 0.000 2.127 42 R HA -0.141 4.199 4.340 0.000 0.000 0.238 42 R C 2.082 177.843 176.300 -0.898 0.000 1.134 42 R CA 1.677 57.450 56.100 -0.544 0.000 0.975 42 R CB -0.448 29.490 30.300 -0.604 0.000 0.865 42 R HN 0.631 nan 8.270 nan 0.000 0.447 43 W N 1.616 122.335 121.300 -0.968 0.000 2.333 43 W HA -0.203 4.457 4.660 0.000 0.000 0.316 43 W C 1.480 177.837 176.519 -0.270 0.000 1.215 43 W CA 1.557 58.523 57.345 -0.632 0.000 1.278 43 W CB -0.213 29.147 29.460 -0.167 0.000 1.154 43 W HN -0.088 nan 8.180 nan 0.000 0.486 44 K N -0.359 119.903 120.400 -0.231 0.000 2.116 44 K HA -0.111 4.209 4.320 0.000 0.000 0.203 44 K C 2.052 178.522 176.600 -0.217 0.000 1.052 44 K CA 1.642 57.737 56.287 -0.320 0.000 0.952 44 K CB -0.264 32.091 32.500 -0.243 0.000 0.729 44 K HN 0.246 nan 8.250 nan 0.000 0.446 45 R N 0.161 120.546 120.500 -0.193 0.000 2.200 45 R HA 0.034 4.374 4.340 0.000 0.000 0.208 45 R C 1.133 177.354 176.300 -0.132 0.000 1.033 45 R CA 1.616 57.630 56.100 -0.142 0.000 1.000 45 R CB 0.070 30.298 30.300 -0.119 0.000 0.906 45 R HN 0.034 nan 8.270 nan 0.000 0.462 46 D N -0.995 119.281 120.400 -0.206 0.000 3.084 46 D HA 0.049 4.689 4.640 0.000 0.000 0.294 46 D C 1.232 177.579 176.300 0.079 0.000 1.165 46 D CA 0.204 54.137 54.000 -0.113 0.000 1.008 46 D CB 0.013 40.697 40.800 -0.193 0.000 1.266 46 D HN 0.122 nan 8.370 nan 0.000 0.449 47 W N 1.400 122.732 121.300 0.053 0.000 2.379 47 W HA 0.010 4.670 4.660 0.000 0.000 0.307 47 W C 1.966 178.516 176.519 0.052 0.000 1.200 47 W CA 0.085 57.475 57.345 0.076 0.000 1.297 47 W CB -1.197 28.362 29.460 0.164 0.000 1.140 47 W HN 0.079 nan 8.180 nan 0.000 0.507 48 I N 0.976 121.632 120.570 0.143 0.000 2.118 48 I HA -0.238 3.933 4.170 0.000 0.000 0.241 48 I C -0.347 175.821 176.117 0.086 0.000 1.070 48 I CA 1.631 62.970 61.300 0.064 0.000 1.327 48 I CB -2.842 35.061 38.000 -0.162 0.000 1.034 48 I HN -0.107 nan 8.210 nan 0.000 0.405 49 P HA -0.171 nan 4.420 nan 0.000 0.216 49 P C 1.658 178.991 177.300 0.054 0.000 1.153 49 P CA 1.580 64.693 63.100 0.021 0.000 0.858 49 P CB -0.040 31.664 31.700 0.006 0.000 0.789 50 K N -1.226 119.247 120.400 0.121 0.000 2.002 50 K HA -0.126 4.194 4.320 0.000 0.000 0.209 50 K C 2.004 178.688 176.600 0.139 0.000 1.048 50 K CA 1.263 57.627 56.287 0.129 0.000 0.930 50 K CB -1.569 31.037 32.500 0.177 0.000 0.714 50 K HN 0.178 nan 8.250 nan 0.000 0.438 51 F N 2.682 122.643 119.950 0.017 0.000 2.161 51 F HA -0.168 4.359 4.527 0.000 0.000 0.300 51 F C 2.069 177.838 175.800 -0.053 0.000 1.089 51 F CA 1.133 59.117 58.000 -0.028 0.000 1.282 51 F CB -0.391 38.597 39.000 -0.021 0.000 1.010 51 F HN -0.079 nan 8.300 nan 0.000 0.485 52 S N 0.207 115.790 115.700 -0.195 0.000 2.382 52 S HA -0.219 4.251 4.470 0.000 0.000 0.228 52 S C 1.934 176.418 174.600 -0.194 0.000 1.027 52 S CA 1.485 59.522 58.200 -0.272 0.000 0.991 52 S CB -0.429 62.693 63.200 -0.130 0.000 0.823 52 S HN 0.463 nan 8.310 nan 0.000 0.469 53 M N 1.684 121.224 119.600 -0.099 0.000 2.132 53 M HA 0.095 4.575 4.480 0.000 0.000 0.263 53 M C 1.788 178.047 176.300 -0.069 0.000 1.065 53 M CA 1.279 56.544 55.300 -0.058 0.000 1.122 53 M CB -0.721 31.871 32.600 -0.015 0.000 1.365 53 M HN 0.262 nan 8.290 nan 0.000 0.411 54 L N -0.364 120.813 121.223 -0.078 0.000 2.042 54 L HA -0.214 4.126 4.340 0.000 0.000 0.210 54 L C 2.062 178.862 176.870 -0.117 0.000 1.076 54 L CA 1.637 56.441 54.840 -0.059 0.000 0.749 54 L CB -0.614 41.449 42.059 0.005 0.000 0.893 54 L HN 0.338 nan 8.230 nan 0.000 0.432 55 L N 0.148 121.198 121.223 -0.289 0.000 2.131 55 L HA -0.110 4.230 4.340 0.000 0.000 0.210 55 L C 2.762 179.603 176.870 -0.050 0.000 1.092 55 L CA 1.826 56.507 54.840 -0.265 0.000 0.759 55 L CB -1.195 40.529 42.059 -0.559 0.000 0.903 55 L HN 0.268 nan 8.230 nan 0.000 0.435 56 A N -1.599 121.180 122.820 -0.068 0.000 1.898 56 A HA -0.072 4.248 4.320 0.000 0.000 0.214 56 A C 2.344 179.934 177.584 0.010 0.000 1.183 56 A CA 1.379 53.407 52.037 -0.016 0.000 0.622 56 A CB -0.684 18.298 19.000 -0.030 0.000 0.824 56 A HN 0.169 nan 8.150 nan 0.000 0.444 57 V N -0.225 119.691 119.914 0.003 0.000 2.358 57 V HA -0.178 3.943 4.120 0.000 0.000 0.246 57 V C 2.204 178.323 176.094 0.041 0.000 1.047 57 V CA 1.548 63.858 62.300 0.018 0.000 1.035 57 V CB -0.602 31.229 31.823 0.014 0.000 0.658 57 V HN 0.460 nan 8.190 nan 0.000 0.452 58 L N -0.189 121.072 121.223 0.063 0.000 2.610 58 L HA 0.082 4.422 4.340 0.000 0.000 0.232 58 L C 1.227 178.178 176.870 0.135 0.000 1.149 58 L CA 0.872 55.781 54.840 0.115 0.000 0.872 58 L CB -1.441 40.722 42.059 0.173 0.000 0.992 58 L HN 0.485 nan 8.230 nan 0.000 0.447 59 E N -2.294 117.967 120.200 0.102 0.000 2.586 59 E HA -0.298 4.052 4.350 0.000 0.000 0.259 59 E C -0.088 176.577 176.600 0.108 0.000 1.107 59 E CA 0.197 56.645 56.400 0.080 0.000 0.754 59 E CB -1.116 28.607 29.700 0.038 0.000 1.335 59 E HN 0.446 nan 8.360 nan 0.000 0.411 60 W N 1.185 122.459 121.300 -0.042 0.000 2.210 60 W HA 0.254 4.915 4.660 0.000 0.000 0.330 60 W C 0.779 177.274 176.519 -0.040 0.000 1.334 60 W CA 0.849 58.170 57.345 -0.039 0.000 1.227 60 W CB 0.659 30.080 29.460 -0.064 0.000 1.178 60 W HN 0.205 nan 8.180 nan 0.000 0.560 61 G N 4.321 112.977 108.800 -0.240 0.000 2.358 61 G HA2 0.426 4.386 3.960 0.000 0.000 0.273 61 G HA3 0.426 4.386 3.960 0.000 0.000 0.273 61 G C -1.374 173.566 174.900 0.066 0.000 1.215 61 G CA -0.428 44.613 45.100 -0.097 0.000 0.910 61 G HN 0.345 nan 8.290 nan 0.000 0.467 62 V N 2.945 122.916 119.914 0.096 0.000 2.623 62 V HA 0.617 4.737 4.120 0.000 0.000 0.304 62 V C -0.035 176.091 176.094 0.054 0.000 1.054 62 V CA -0.828 61.540 62.300 0.114 0.000 0.882 62 V CB 1.550 33.446 31.823 0.121 0.000 1.002 62 V HN 0.947 nan 8.190 nan 0.000 0.424 63 V N -0.316 119.626 119.914 0.048 0.000 2.823 63 V HA 0.674 4.795 4.120 0.000 0.000 0.312 63 V C -0.279 175.831 176.094 0.028 0.000 1.072 63 V CA -0.471 61.846 62.300 0.028 0.000 0.937 63 V CB 2.406 34.240 31.823 0.018 0.000 1.013 63 V HN 0.726 nan 8.190 nan 0.000 0.430 64 D N 1.653 122.064 120.400 0.018 0.000 2.561 64 D HA 0.142 4.782 4.640 0.000 0.000 0.232 64 D C 0.920 177.228 176.300 0.014 0.000 1.198 64 D CA 0.142 54.152 54.000 0.016 0.000 0.826 64 D CB 0.278 41.083 40.800 0.008 0.000 0.992 64 D HN 0.697 nan 8.370 nan 0.000 0.490 65 D N 0.432 120.842 120.400 0.016 0.000 2.133 65 D HA -0.184 4.456 4.640 0.000 0.000 0.195 65 D C 1.406 177.714 176.300 0.014 0.000 0.997 65 D CA 0.933 54.941 54.000 0.013 0.000 0.840 65 D CB 0.272 41.081 40.800 0.014 0.000 0.947 65 D HN 0.397 nan 8.370 nan 0.000 0.452 66 D N 0.102 120.513 120.400 0.018 0.000 2.104 66 D HA -0.163 4.477 4.640 0.000 0.000 0.194 66 D C 2.037 178.346 176.300 0.014 0.000 0.994 66 D CA 0.835 54.846 54.000 0.018 0.000 0.830 66 D CB -0.153 40.661 40.800 0.023 0.000 0.959 66 D HN 0.154 nan 8.370 nan 0.000 0.452 67 M N 1.126 120.733 119.600 0.012 0.000 2.229 67 M HA -0.049 4.431 4.480 0.000 0.000 0.264 67 M C 1.881 178.185 176.300 0.006 0.000 1.063 67 M CA 1.081 56.386 55.300 0.008 0.000 1.114 67 M CB -0.352 32.251 32.600 0.005 0.000 1.387 67 M HN -0.035 nan 8.290 nan 0.000 0.420 68 A N 0.038 122.862 122.820 0.007 0.000 1.855 68 A HA -0.182 4.138 4.320 0.000 0.000 0.215 68 A C 2.359 179.947 177.584 0.006 0.000 1.191 68 A CA 1.932 53.972 52.037 0.005 0.000 0.613 68 A CB -0.818 18.185 19.000 0.005 0.000 0.829 68 A HN 0.591 nan 8.150 nan 0.000 0.442 69 R N -0.673 119.831 120.500 0.007 0.000 2.083 69 R HA -0.169 4.171 4.340 0.000 0.000 0.237 69 R C 2.064 178.368 176.300 0.007 0.000 1.137 69 R CA 1.907 58.011 56.100 0.008 0.000 0.951 69 R CB -0.477 29.829 30.300 0.010 0.000 0.851 69 R HN 0.432 nan 8.270 nan 0.000 0.434 70 L N 0.786 122.014 121.223 0.008 0.000 2.046 70 L HA -0.045 4.295 4.340 0.000 0.000 0.208 70 L C 2.291 179.164 176.870 0.006 0.000 1.077 70 L CA 2.142 56.986 54.840 0.008 0.000 0.747 70 L CB -0.721 41.343 42.059 0.009 0.000 0.896 70 L HN 0.270 nan 8.230 nan 0.000 0.432 71 A N -0.196 122.627 122.820 0.005 0.000 1.883 71 A HA -0.218 4.102 4.320 0.000 0.000 0.217 71 A C 2.391 179.977 177.584 0.003 0.000 1.186 71 A CA 1.847 53.886 52.037 0.003 0.000 0.624 71 A CB -0.530 18.471 19.000 0.002 0.000 0.822 71 A HN 0.528 nan 8.150 nan 0.000 0.444 72 R N -0.634 119.868 120.500 0.004 0.000 2.088 72 R HA -0.179 4.161 4.340 0.000 0.000 0.232 72 R C 2.495 178.798 176.300 0.004 0.000 1.136 72 R CA 1.761 57.863 56.100 0.003 0.000 0.926 72 R CB -0.665 29.637 30.300 0.004 0.000 0.837 72 R HN 0.682 nan 8.270 nan 0.000 0.429 73 Q N 0.293 120.096 119.800 0.005 0.000 2.197 73 Q HA -0.196 4.145 4.340 0.000 0.000 0.211 73 Q C 2.211 178.214 176.000 0.004 0.000 0.993 73 Q CA 1.893 57.699 55.803 0.005 0.000 0.883 73 Q CB -0.266 28.476 28.738 0.006 0.000 0.916 73 Q HN 0.209 nan 8.270 nan 0.000 0.418 74 V N 0.550 120.467 119.914 0.004 0.000 2.379 74 V HA -0.204 3.916 4.120 0.000 0.000 0.245 74 V C 2.221 178.316 176.094 0.003 0.000 1.044 74 V CA 1.576 63.879 62.300 0.004 0.000 1.036 74 V CB -0.855 30.971 31.823 0.004 0.000 0.664 74 V HN 0.392 nan 8.190 nan 0.000 0.453 75 A N -0.092 122.729 122.820 0.003 0.000 2.019 75 A HA -0.067 4.253 4.320 0.000 0.000 0.219 75 A C 2.341 179.926 177.584 0.002 0.000 1.164 75 A CA 1.974 54.012 52.037 0.002 0.000 0.644 75 A CB -0.506 18.495 19.000 0.002 0.000 0.805 75 A HN 0.550 nan 8.150 nan 0.000 0.449 76 A N -0.124 122.697 122.820 0.003 0.000 1.843 76 A HA 0.027 4.347 4.320 0.000 0.000 0.213 76 A C 2.091 179.676 177.584 0.003 0.000 1.202 76 A CA 1.194 53.232 52.037 0.002 0.000 0.607 76 A CB -0.643 18.358 19.000 0.003 0.000 0.847 76 A HN 0.612 nan 8.150 nan 0.000 0.445 77 I N -0.488 120.084 120.570 0.003 0.000 2.657 77 I HA -0.174 3.996 4.170 0.000 0.000 0.261 77 I C 1.758 177.877 176.117 0.002 0.000 1.212 77 I CA 0.916 62.218 61.300 0.003 0.000 1.453 77 I CB 0.001 38.003 38.000 0.003 0.000 1.092 77 I HN 0.317 nan 8.210 nan 0.000 0.452 78 L N 0.056 121.280 121.223 0.002 0.000 2.270 78 L HA -0.099 4.241 4.340 0.000 0.000 0.210 78 L C 2.547 179.418 176.870 0.002 0.000 1.104 78 L CA 1.485 56.326 54.840 0.002 0.000 0.804 78 L CB -0.478 41.582 42.059 0.002 0.000 0.937 78 L HN 0.436 nan 8.230 nan 0.000 0.450 79 T N -3.743 110.812 114.554 0.002 0.000 2.939 79 T HA 0.038 4.388 4.350 0.000 0.000 0.254 79 T C 1.195 175.896 174.700 0.001 0.000 1.041 79 T CA -0.081 62.020 62.100 0.001 0.000 1.142 79 T CB -0.156 68.712 68.868 0.001 0.000 0.874 79 T HN 0.098 nan 8.240 nan 0.000 0.452 80 N N 0.000 118.701 118.700 0.002 0.000 0.000 80 N HA 0.000 4.740 4.740 0.000 0.000 0.000 80 N CA 0.000 53.051 53.050 0.002 0.000 0.000 80 N CB 0.000 38.488 38.487 0.002 0.000 0.000 80 N HN 0.000 nan 8.380 nan 0.000 0.000