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 2avy_1_N DATA FIRST_RESID 1 DATA SEQUENCE AKQSMKAREV KRVALADKYF AKRAELKAII SDVNAXXXXR WNAVLKLQTL DATA SEQUENCE PRDSSPSRQR NRCRQTGRPH GFLRKFGLSR IKVREAAMRG EIPGLKKASW 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 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.582 177.584 -0.004 0.000 1.274 1 A CA 0.000 52.037 52.037 0.001 0.000 0.836 1 A CB 0.000 19.003 19.000 0.006 0.000 0.831 2 K N -1.280 119.120 120.400 -0.001 0.000 2.672 2 K HA -0.190 4.130 4.320 -0.000 0.000 0.595 2 K C 0.320 176.918 176.600 -0.003 0.000 2.575 2 K CA 1.142 57.427 56.287 -0.002 0.000 1.990 2 K CB -0.517 31.979 32.500 -0.006 0.000 2.751 2 K HN 0.559 nan 8.250 nan 0.000 0.150 3 Q N 1.307 121.105 119.800 -0.003 0.000 2.165 3 Q HA 0.018 4.358 4.340 -0.000 0.000 0.197 3 Q C 1.899 177.896 176.000 -0.006 0.000 0.952 3 Q CA 2.171 57.972 55.803 -0.003 0.000 0.848 3 Q CB 0.054 28.791 28.738 -0.001 0.000 0.931 3 Q HN 0.673 nan 8.270 nan 0.000 0.470 4 S N 0.020 115.716 115.700 -0.007 0.000 2.348 4 S HA -0.185 4.285 4.470 -0.000 0.000 0.221 4 S C 1.907 176.500 174.600 -0.013 0.000 1.033 4 S CA 1.449 59.643 58.200 -0.009 0.000 1.010 4 S CB -0.443 62.752 63.200 -0.008 0.000 0.891 4 S HN 0.286 nan 8.310 nan 0.000 0.442 5 M N 1.927 121.518 119.600 -0.015 0.000 2.065 5 M HA -0.000 4.480 4.480 -0.000 0.000 0.259 5 M C 2.274 178.561 176.300 -0.023 0.000 1.069 5 M CA 1.562 56.849 55.300 -0.021 0.000 1.110 5 M CB -1.362 31.224 32.600 -0.023 0.000 1.328 5 M HN 0.389 nan 8.290 nan 0.000 0.405 6 K N 0.040 120.430 120.400 -0.017 0.000 2.585 6 K HA -0.014 4.306 4.320 -0.000 0.000 0.194 6 K C 1.484 178.076 176.600 -0.014 0.000 1.037 6 K CA 0.795 57.073 56.287 -0.015 0.000 0.964 6 K CB 0.124 32.620 32.500 -0.007 0.000 0.787 6 K HN 0.315 nan 8.250 nan 0.000 0.488 7 A N 0.451 123.262 122.820 -0.014 0.000 1.970 7 A HA 0.069 4.389 4.320 -0.000 0.000 0.204 7 A C 1.767 179.341 177.584 -0.017 0.000 1.325 7 A CA -0.120 51.910 52.037 -0.013 0.000 0.767 7 A CB -0.044 18.950 19.000 -0.009 0.000 0.949 7 A HN 0.175 nan 8.150 nan 0.000 0.481 8 R N 0.223 120.710 120.500 -0.021 0.000 2.112 8 R HA -0.241 4.099 4.340 -0.000 0.000 0.242 8 R C 2.104 178.386 176.300 -0.030 0.000 1.137 8 R CA 1.874 57.959 56.100 -0.025 0.000 0.944 8 R CB -0.518 29.765 30.300 -0.029 0.000 0.857 8 R HN 0.641 nan 8.270 nan 0.000 0.435 9 E N 1.016 121.194 120.200 -0.036 0.000 2.065 9 E HA -0.198 4.152 4.350 -0.000 0.000 0.201 9 E C 1.957 178.536 176.600 -0.034 0.000 1.016 9 E CA 1.991 58.365 56.400 -0.044 0.000 0.818 9 E CB -0.247 29.423 29.700 -0.051 0.000 0.749 9 E HN 0.128 nan 8.360 nan 0.000 0.453 10 V N 1.038 120.937 119.914 -0.025 0.000 2.277 10 V HA -0.352 3.768 4.120 -0.000 0.000 0.253 10 V C 2.425 178.510 176.094 -0.015 0.000 1.067 10 V CA 2.420 64.710 62.300 -0.017 0.000 1.047 10 V CB -0.673 31.144 31.823 -0.011 0.000 0.649 10 V HN 0.240 nan 8.190 nan 0.000 0.447 11 K N -0.032 120.359 120.400 -0.015 0.000 2.057 11 K HA -0.075 4.245 4.320 -0.000 0.000 0.206 11 K C 2.244 178.835 176.600 -0.015 0.000 1.050 11 K CA 1.144 57.424 56.287 -0.011 0.000 0.935 11 K CB -0.496 31.998 32.500 -0.010 0.000 0.715 11 K HN 0.369 nan 8.250 nan 0.000 0.439 12 R N 0.730 121.213 120.500 -0.028 0.000 2.261 12 R HA -0.117 4.223 4.340 -0.000 0.000 0.236 12 R C 2.103 178.382 176.300 -0.034 0.000 1.141 12 R CA 0.771 56.846 56.100 -0.041 0.000 1.001 12 R CB -0.187 30.081 30.300 -0.054 0.000 0.866 12 R HN -0.019 nan 8.270 nan 0.000 0.468 13 V N -0.175 119.725 119.914 -0.023 0.000 2.283 13 V HA -0.124 3.996 4.120 -0.000 0.000 0.239 13 V C 2.326 178.421 176.094 0.001 0.000 1.035 13 V CA 1.656 63.948 62.300 -0.013 0.000 1.018 13 V CB -0.956 30.860 31.823 -0.012 0.000 0.658 13 V HN 0.383 nan 8.190 nan 0.000 0.459 14 A N 1.652 124.474 122.820 0.002 0.000 1.863 14 A HA -0.283 4.037 4.320 -0.000 0.000 0.218 14 A C 2.170 179.768 177.584 0.024 0.000 1.233 14 A CA 2.892 54.933 52.037 0.007 0.000 0.655 14 A CB -1.059 17.943 19.000 0.003 0.000 0.839 14 A HN 0.631 nan 8.150 nan 0.000 0.454 15 L N -1.321 119.926 121.223 0.040 0.000 2.043 15 L HA -0.017 4.323 4.340 -0.000 0.000 0.212 15 L C 2.421 179.366 176.870 0.124 0.000 1.075 15 L CA 2.244 57.147 54.840 0.105 0.000 0.752 15 L CB -1.475 40.639 42.059 0.092 0.000 0.891 15 L HN 0.276 nan 8.230 nan 0.000 0.432 16 A N -1.085 121.760 122.820 0.041 0.000 2.264 16 A HA -0.062 4.258 4.320 -0.000 0.000 0.207 16 A C 1.470 179.116 177.584 0.103 0.000 1.196 16 A CA 1.328 53.382 52.037 0.028 0.000 0.778 16 A CB -0.621 18.359 19.000 -0.034 0.000 0.779 16 A HN 0.625 nan 8.150 nan 0.000 0.483 17 D N -1.009 119.446 120.400 0.093 0.000 3.084 17 D HA 0.021 4.661 4.640 -0.000 0.000 0.294 17 D C 1.328 177.664 176.300 0.059 0.000 1.165 17 D CA 0.237 54.281 54.000 0.074 0.000 1.008 17 D CB -0.283 40.536 40.800 0.033 0.000 1.266 17 D HN 0.039 nan 8.370 nan 0.000 0.449 18 K N 0.355 120.755 120.400 0.001 0.000 2.286 18 K HA -0.117 4.203 4.320 -0.000 0.000 0.203 18 K C 1.223 177.708 176.600 -0.193 0.000 1.045 18 K CA 1.080 57.292 56.287 -0.124 0.000 0.935 18 K CB -0.135 32.239 32.500 -0.210 0.000 0.737 18 K HN 0.373 nan 8.250 nan 0.000 0.460 19 Y N -1.708 118.648 120.300 0.094 0.000 2.710 19 Y HA 0.031 4.581 4.550 -0.000 0.000 0.117 19 Y C 1.849 177.872 175.900 0.206 0.000 0.875 19 Y CA -0.726 57.465 58.100 0.151 0.000 1.795 19 Y CB -0.549 38.037 38.460 0.211 0.000 1.154 19 Y HN -0.310 nan 8.280 nan 0.000 0.308 20 F N 1.008 121.090 119.950 0.220 0.000 2.060 20 F HA -0.443 4.084 4.527 -0.000 0.000 0.293 20 F C 2.501 178.340 175.800 0.066 0.000 1.096 20 F CA 1.941 60.002 58.000 0.102 0.000 1.241 20 F CB -1.388 37.651 39.000 0.065 0.000 0.959 20 F HN 0.309 nan 8.300 nan 0.000 0.499 21 A N -1.602 121.372 122.820 0.257 0.000 2.023 21 A HA -0.323 3.997 4.320 -0.000 0.000 0.223 21 A C 2.206 179.835 177.584 0.075 0.000 1.180 21 A CA 2.704 54.820 52.037 0.133 0.000 0.659 21 A CB -0.602 18.457 19.000 0.098 0.000 0.817 21 A HN 0.550 nan 8.150 nan 0.000 0.466 22 K N -2.897 117.546 120.400 0.071 0.000 2.585 22 K HA 0.165 4.485 4.320 -0.000 0.000 0.210 22 K C 1.987 178.598 176.600 0.019 0.000 1.504 22 K CA 0.318 56.623 56.287 0.030 0.000 1.029 22 K CB 0.252 32.764 32.500 0.020 0.000 1.332 22 K HN 0.335 nan 8.250 nan 0.000 0.569 23 R N 0.473 121.003 120.500 0.051 0.000 2.112 23 R HA 0.159 4.499 4.340 -0.000 0.000 0.216 23 R C 1.966 178.227 176.300 -0.064 0.000 1.080 23 R CA 1.320 57.445 56.100 0.042 0.000 0.996 23 R CB -0.057 30.345 30.300 0.169 0.000 0.902 23 R HN 0.160 nan 8.270 nan 0.000 0.449 24 A N 1.370 124.078 122.820 -0.187 0.000 1.978 24 A HA -0.203 4.117 4.320 -0.000 0.000 0.220 24 A C 1.741 179.164 177.584 -0.268 0.000 1.170 24 A CA 1.691 53.431 52.037 -0.494 0.000 0.636 24 A CB -0.461 17.942 19.000 -0.995 0.000 0.810 24 A HN 0.550 nan 8.150 nan 0.000 0.448 25 E N -0.347 119.766 120.200 -0.145 0.000 2.130 25 E HA -0.238 4.112 4.350 -0.000 0.000 0.196 25 E C 1.925 178.473 176.600 -0.086 0.000 0.998 25 E CA 1.239 57.585 56.400 -0.091 0.000 0.806 25 E CB -0.377 29.293 29.700 -0.049 0.000 0.738 25 E HN 0.686 nan 8.360 nan 0.000 0.459 26 L N 1.305 122.480 121.223 -0.081 0.000 1.970 26 L HA -0.254 4.086 4.340 -0.000 0.000 0.212 26 L C 2.347 179.171 176.870 -0.076 0.000 1.071 26 L CA 1.940 56.741 54.840 -0.066 0.000 0.751 26 L CB -0.138 41.894 42.059 -0.046 0.000 0.889 26 L HN 0.072 nan 8.230 nan 0.000 0.432 27 K N 0.104 120.446 120.400 -0.098 0.000 2.288 27 K HA -0.010 4.310 4.320 -0.000 0.000 0.201 27 K C 1.683 178.232 176.600 -0.085 0.000 1.048 27 K CA 1.291 57.527 56.287 -0.086 0.000 0.956 27 K CB -0.838 31.599 32.500 -0.103 0.000 0.746 27 K HN 0.250 nan 8.250 nan 0.000 0.461 28 A N 1.235 123.990 122.820 -0.108 0.000 2.070 28 A HA -0.009 4.311 4.320 -0.000 0.000 0.220 28 A C 2.030 179.580 177.584 -0.058 0.000 1.159 28 A CA 1.276 53.262 52.037 -0.085 0.000 0.656 28 A CB -0.728 18.217 19.000 -0.091 0.000 0.800 28 A HN 0.359 nan 8.150 nan 0.000 0.453 29 I N -0.877 119.656 120.570 -0.062 0.000 2.141 29 I HA -0.177 3.993 4.170 -0.000 0.000 0.236 29 I C 2.111 178.192 176.117 -0.059 0.000 1.071 29 I CA 1.085 62.349 61.300 -0.059 0.000 1.345 29 I CB -0.480 37.479 38.000 -0.069 0.000 1.066 29 I HN 0.179 nan 8.210 nan 0.000 0.406 30 I N 0.683 121.213 120.570 -0.066 0.000 2.163 30 I HA -0.242 3.928 4.170 -0.000 0.000 0.243 30 I C 2.071 178.189 176.117 0.001 0.000 1.085 30 I CA 1.430 62.694 61.300 -0.060 0.000 1.347 30 I CB -0.668 37.302 38.000 -0.051 0.000 1.044 30 I HN 0.044 nan 8.210 nan 0.000 0.408 31 S N 0.032 115.735 115.700 0.005 0.000 2.954 31 S HA 0.007 4.477 4.470 -0.000 0.000 0.234 31 S C 0.076 174.681 174.600 0.009 0.000 0.978 31 S CA 0.274 58.486 58.200 0.020 0.000 1.045 31 S CB -0.991 62.211 63.200 0.004 0.000 0.807 31 S HN 0.485 nan 8.310 nan 0.000 0.508 32 D N -0.775 119.626 120.400 0.002 0.000 2.717 32 D HA 0.150 4.790 4.640 -0.000 0.000 0.223 32 D C -0.655 175.642 176.300 -0.005 0.000 1.240 32 D CA -0.636 53.363 54.000 -0.002 0.000 0.801 32 D CB 1.286 42.078 40.800 -0.014 0.000 1.556 32 D HN -0.185 nan 8.370 nan 0.000 0.462 33 V N 3.714 123.628 119.914 0.000 0.000 2.450 33 V HA 0.110 4.230 4.120 -0.000 0.000 0.264 33 V C 0.174 176.258 176.094 -0.016 0.000 0.996 33 V CA 0.647 62.945 62.300 -0.002 0.000 1.138 33 V CB -0.746 31.078 31.823 0.003 0.000 1.051 33 V HN 0.445 nan 8.190 nan 0.000 0.470 34 N N 2.888 121.570 118.700 -0.031 0.000 2.377 34 N HA 0.425 5.165 4.740 -0.000 0.000 0.259 34 N C 0.336 175.812 175.510 -0.057 0.000 1.332 34 N CA 0.107 53.131 53.050 -0.044 0.000 0.877 34 N CB 1.002 39.454 38.487 -0.057 0.000 1.299 34 N HN 0.688 nan 8.380 nan 0.000 0.501 41 W N 2.809 124.102 121.300 -0.011 0.000 2.476 41 W HA -0.060 4.600 4.660 -0.000 0.000 0.338 41 W C 1.145 177.659 176.519 -0.010 0.000 1.328 41 W CA 0.173 57.512 57.345 -0.010 0.000 1.300 41 W CB 0.374 29.827 29.460 -0.011 0.000 1.252 41 W HN 0.189 nan 8.180 nan 0.000 0.568 42 N N 3.095 121.796 118.700 0.003 0.000 2.061 42 N HA -0.227 4.513 4.740 -0.000 0.000 0.193 42 N C 1.936 177.457 175.510 0.018 0.000 1.030 42 N CA 1.916 54.954 53.050 -0.019 0.000 0.856 42 N CB -0.472 37.956 38.487 -0.097 0.000 1.023 42 N HN 0.552 nan 8.380 nan 0.000 0.424 43 A N 1.271 124.098 122.820 0.011 0.000 1.903 43 A HA -0.151 4.169 4.320 -0.000 0.000 0.219 43 A C 2.607 180.241 177.584 0.084 0.000 1.191 43 A CA 1.818 53.884 52.037 0.048 0.000 0.638 43 A CB -0.950 18.094 19.000 0.073 0.000 0.823 43 A HN 0.150 nan 8.150 nan 0.000 0.451 44 V N 0.041 120.042 119.914 0.145 0.000 2.407 44 V HA -0.243 3.877 4.120 -0.000 0.000 0.248 44 V C 2.533 178.664 176.094 0.062 0.000 1.055 44 V CA 1.892 64.255 62.300 0.105 0.000 1.049 44 V CB -0.869 31.031 31.823 0.127 0.000 0.662 44 V HN 0.697 nan 8.190 nan 0.000 0.455 45 L N -0.244 121.020 121.223 0.068 0.000 2.093 45 L HA -0.153 4.187 4.340 -0.000 0.000 0.208 45 L C 2.458 179.347 176.870 0.032 0.000 1.085 45 L CA 1.788 56.653 54.840 0.043 0.000 0.755 45 L CB -0.364 41.721 42.059 0.042 0.000 0.904 45 L HN 0.215 nan 8.230 nan 0.000 0.435 46 K N -0.238 120.179 120.400 0.029 0.000 2.076 46 K HA -0.086 4.234 4.320 -0.000 0.000 0.204 46 K C 1.986 178.598 176.600 0.021 0.000 1.051 46 K CA 1.049 57.347 56.287 0.019 0.000 0.949 46 K CB -0.260 32.247 32.500 0.011 0.000 0.726 46 K HN 0.169 nan 8.250 nan 0.000 0.443 47 L N 1.822 123.061 121.223 0.026 0.000 2.261 47 L HA -0.180 4.160 4.340 -0.000 0.000 0.216 47 L C 2.377 179.259 176.870 0.019 0.000 1.114 47 L CA 1.459 56.312 54.840 0.021 0.000 0.777 47 L CB -0.412 41.663 42.059 0.027 0.000 0.910 47 L HN 0.154 nan 8.230 nan 0.000 0.440 48 Q N -0.977 118.838 119.800 0.025 0.000 2.297 48 Q HA -0.163 4.177 4.340 -0.000 0.000 0.208 48 Q C 1.474 177.528 176.000 0.091 0.000 0.981 48 Q CA 1.989 57.819 55.803 0.045 0.000 0.876 48 Q CB -0.212 28.551 28.738 0.041 0.000 0.921 48 Q HN 0.451 nan 8.270 nan 0.000 0.446 49 T N 0.676 115.258 114.554 0.047 0.000 3.144 49 T HA 0.083 4.433 4.350 -0.000 0.000 0.249 49 T C 1.434 176.132 174.700 -0.002 0.000 1.089 49 T CA 0.396 62.514 62.100 0.029 0.000 0.989 49 T CB -0.234 68.643 68.868 0.014 0.000 0.992 49 T HN 0.487 nan 8.240 nan 0.000 0.540 50 L N 1.081 122.297 121.223 -0.011 0.000 2.081 50 L HA 0.083 4.423 4.340 -0.000 0.000 0.212 50 L C -0.629 176.174 176.870 -0.111 0.000 1.080 50 L CA 1.114 55.919 54.840 -0.060 0.000 0.754 50 L CB -1.668 40.340 42.059 -0.084 0.000 0.893 50 L HN 0.182 nan 8.230 nan 0.000 0.433 51 P HA 0.351 nan 4.420 nan 0.000 0.320 51 P C 0.103 177.326 177.300 -0.129 0.000 1.341 51 P CA 0.005 62.995 63.100 -0.183 0.000 0.837 51 P CB 1.218 32.744 31.700 -0.290 0.000 2.074 52 R N -1.914 118.482 120.500 -0.173 0.000 4.231 52 R HA -0.010 4.330 4.340 -0.000 0.000 0.030 52 R C 1.375 177.564 176.300 -0.186 0.000 0.817 52 R CA 1.080 57.092 56.100 -0.146 0.000 2.650 52 R CB -1.671 28.575 30.300 -0.090 0.000 0.993 52 R HN 0.090 nan 8.270 nan 0.000 0.499 53 D N 0.943 121.257 120.400 -0.144 0.000 2.265 53 D HA -0.018 4.622 4.640 -0.000 0.000 0.208 53 D C -0.025 176.159 176.300 -0.194 0.000 0.977 53 D CA 1.422 55.342 54.000 -0.134 0.000 0.871 53 D CB -0.041 40.710 40.800 -0.082 0.000 0.925 53 D HN 0.184 nan 8.370 nan 0.000 0.485 54 S N 0.063 115.601 115.700 -0.271 0.000 3.455 54 S HA 0.269 4.739 4.470 -0.000 0.000 0.288 54 S C -0.695 173.409 174.600 -0.827 0.000 1.231 54 S CA -0.302 57.663 58.200 -0.391 0.000 1.031 54 S CB -0.556 62.443 63.200 -0.335 0.000 1.570 54 S HN -0.005 nan 8.310 nan 0.000 0.519 55 S N 4.766 120.165 115.700 -0.501 0.000 2.548 55 S HA 0.386 4.856 4.470 -0.000 0.000 0.278 55 S C -2.526 171.980 174.600 -0.158 0.000 1.150 55 S CA -0.872 57.062 58.200 -0.444 0.000 0.907 55 S CB 2.254 65.251 63.200 -0.338 0.000 1.108 55 S HN 0.447 nan 8.310 nan 0.000 0.459 56 P HA 0.142 nan 4.420 nan 0.000 0.245 56 P C 0.428 177.719 177.300 -0.015 0.000 1.212 56 P CA 0.294 63.394 63.100 0.001 0.000 0.774 56 P CB 0.143 31.880 31.700 0.061 0.000 0.999 57 S N -0.521 115.162 115.700 -0.028 0.000 2.512 57 S HA 0.193 4.663 4.470 -0.000 0.000 0.216 57 S C 1.553 176.124 174.600 -0.048 0.000 1.006 57 S CA -0.183 58.001 58.200 -0.026 0.000 0.915 57 S CB -0.081 63.114 63.200 -0.008 0.000 0.824 57 S HN 0.109 nan 8.310 nan 0.000 0.497 58 R N 1.137 121.596 120.500 -0.069 0.000 2.363 58 R HA 0.228 4.568 4.340 -0.000 0.000 0.236 58 R C -0.628 175.627 176.300 -0.076 0.000 0.966 58 R CA 0.195 56.250 56.100 -0.074 0.000 1.100 58 R CB 0.175 30.420 30.300 -0.092 0.000 1.125 58 R HN 0.202 nan 8.270 nan 0.000 0.514 59 Q N 0.438 120.192 119.800 -0.077 0.000 2.322 59 Q HA 0.177 4.517 4.340 -0.000 0.000 0.265 59 Q C -0.097 175.832 176.000 -0.118 0.000 0.985 59 Q CA -0.490 55.256 55.803 -0.094 0.000 0.849 59 Q CB 1.494 30.177 28.738 -0.091 0.000 1.274 59 Q HN 0.023 nan 8.270 nan 0.000 0.449 60 R N 2.202 122.620 120.500 -0.137 0.000 2.696 60 R HA 0.277 4.617 4.340 -0.000 0.000 0.355 60 R C -0.435 175.713 176.300 -0.254 0.000 1.138 60 R CA -0.197 55.803 56.100 -0.167 0.000 1.059 60 R CB -0.694 29.524 30.300 -0.137 0.000 1.380 60 R HN 0.722 nan 8.270 nan 0.000 0.578 61 N N 1.415 119.921 118.700 -0.324 0.000 3.347 61 N HA -0.353 4.387 4.740 -0.000 0.000 0.188 61 N C -0.966 174.358 175.510 -0.310 0.000 0.246 61 N CA 3.058 55.804 53.050 -0.506 0.000 2.183 61 N CB -0.790 36.977 38.487 -1.201 0.000 1.294 61 N HN 0.556 nan 8.380 nan 0.000 0.397 62 R N -1.723 118.626 120.500 -0.253 0.000 0.970 62 R HA -0.154 4.186 4.340 -0.000 0.000 0.431 62 R C -0.596 175.724 176.300 0.035 0.000 1.364 62 R CA 0.450 56.500 56.100 -0.083 0.000 1.167 62 R CB -1.349 28.910 30.300 -0.070 0.000 3.395 62 R HN 0.693 nan 8.270 nan 0.000 0.514 63 C N 3.319 122.682 119.300 0.104 0.000 2.523 63 C HA -0.011 4.449 4.460 -0.000 0.000 0.406 63 C C 2.191 177.256 174.990 0.126 0.000 1.449 63 C CA 0.521 59.637 59.018 0.163 0.000 1.588 63 C CB -0.232 27.577 27.740 0.114 0.000 2.514 63 C HN 0.852 nan 8.230 nan 0.000 0.606 64 R N 2.325 122.924 120.500 0.165 0.000 2.237 64 R HA -0.091 4.249 4.340 -0.000 0.000 0.219 64 R C 1.913 178.261 176.300 0.079 0.000 1.080 64 R CA 1.690 57.862 56.100 0.120 0.000 0.995 64 R CB 0.005 30.391 30.300 0.144 0.000 0.875 64 R HN 0.889 nan 8.270 nan 0.000 0.462 65 Q N -1.309 118.537 119.800 0.077 0.000 2.141 65 Q HA -0.008 4.332 4.340 -0.000 0.000 0.194 65 Q C 1.826 177.851 176.000 0.041 0.000 0.975 65 Q CA 1.796 57.630 55.803 0.052 0.000 0.834 65 Q CB 0.123 28.888 28.738 0.046 0.000 0.916 65 Q HN 0.155 nan 8.270 nan 0.000 0.484 66 T N -2.982 111.599 114.554 0.045 0.000 2.990 66 T HA 0.345 4.695 4.350 -0.000 0.000 0.237 66 T C 1.044 175.762 174.700 0.031 0.000 1.009 66 T CA 1.322 63.442 62.100 0.034 0.000 1.195 66 T CB 0.033 68.921 68.868 0.033 0.000 0.885 66 T HN 0.465 nan 8.240 nan 0.000 0.424 67 G N 0.587 109.410 108.800 0.039 0.000 3.259 67 G HA2 -0.044 3.916 3.960 -0.000 0.000 0.217 67 G HA3 -0.044 3.916 3.960 -0.000 0.000 0.217 67 G C 0.281 175.192 174.900 0.018 0.000 0.993 67 G CA -0.036 45.078 45.100 0.023 0.000 0.836 67 G HN 0.612 nan 8.290 nan 0.000 0.514 68 R N 2.425 122.945 120.500 0.034 0.000 2.638 68 R HA 0.075 4.415 4.340 -0.000 0.000 0.351 68 R C -0.846 175.475 176.300 0.034 0.000 0.871 68 R CA -0.034 56.088 56.100 0.036 0.000 1.091 68 R CB 0.549 30.890 30.300 0.069 0.000 0.900 68 R HN 0.165 nan 8.270 nan 0.000 0.405 69 P HA -0.104 nan 4.420 nan 0.000 0.226 69 P C -0.430 176.846 177.300 -0.041 0.000 1.153 69 P CA 0.968 64.009 63.100 -0.098 0.000 0.777 69 P CB 0.183 31.752 31.700 -0.218 0.000 0.794 70 H N 0.610 119.720 119.070 0.066 0.000 2.723 70 H HA 0.406 4.962 4.556 -0.000 0.000 0.294 70 H C 1.489 176.874 175.328 0.095 0.000 1.079 70 H CA 0.725 56.816 56.048 0.073 0.000 1.411 70 H CB 0.111 29.902 29.762 0.048 0.000 1.439 70 H HN 0.186 nan 8.280 nan 0.000 0.474 71 G N 3.799 112.753 108.800 0.256 0.000 2.226 71 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.176 71 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.176 71 G C -0.143 174.879 174.900 0.204 0.000 1.042 71 G CA -0.520 44.690 45.100 0.184 0.000 0.732 71 G HN 0.538 nan 8.290 nan 0.000 0.494 72 F N 0.304 120.306 119.950 0.086 0.000 2.380 72 F HA 0.732 5.258 4.527 -0.000 0.000 0.325 72 F C 0.040 175.886 175.800 0.078 0.000 1.136 72 F CA -0.719 57.326 58.000 0.074 0.000 1.171 72 F CB 0.753 39.781 39.000 0.047 0.000 1.230 72 F HN 0.044 nan 8.300 nan 0.000 0.554 73 L N 6.229 126.810 121.223 -1.070 0.000 2.666 73 L HA 0.320 4.660 4.340 -0.000 0.000 0.258 73 L C 0.689 176.919 176.870 -1.066 0.000 0.991 73 L CA -0.530 53.874 54.840 -0.726 0.000 0.916 73 L CB 1.064 42.992 42.059 -0.219 0.000 1.199 73 L HN 0.608 nan 8.230 nan 0.000 0.439 74 R N 1.713 121.669 120.500 -0.907 0.000 2.198 74 R HA -0.267 4.073 4.340 -0.000 0.000 0.258 74 R C 1.854 177.924 176.300 -0.382 0.000 1.173 74 R CA 2.090 57.946 56.100 -0.406 0.000 0.991 74 R CB 0.164 30.445 30.300 -0.031 0.000 0.879 74 R HN 0.676 nan 8.270 nan 0.000 0.460 75 K N 0.042 120.118 120.400 -0.541 0.000 1.991 75 K HA -0.152 4.168 4.320 -0.000 0.000 0.212 75 K C 1.736 177.916 176.600 -0.700 0.000 1.049 75 K CA 2.220 58.067 56.287 -0.733 0.000 0.932 75 K CB -0.522 31.241 32.500 -1.228 0.000 0.717 75 K HN 0.303 nan 8.250 nan 0.000 0.441 76 F N -1.501 118.343 119.950 -0.175 0.000 2.704 76 F HA 0.360 4.887 4.527 -0.000 0.000 0.304 76 F C 1.496 177.223 175.800 -0.121 0.000 1.094 76 F CA -0.024 57.904 58.000 -0.120 0.000 1.275 76 F CB 0.165 39.106 39.000 -0.098 0.000 1.073 76 F HN 0.237 nan 8.300 nan 0.000 0.586 77 G N 1.542 110.251 108.800 -0.150 0.000 2.205 77 G HA2 -0.322 3.638 3.960 -0.000 0.000 0.269 77 G HA3 -0.322 3.638 3.960 -0.000 0.000 0.269 77 G C 0.342 175.318 174.900 0.127 0.000 0.977 77 G CA 0.723 45.805 45.100 -0.030 0.000 0.652 77 G HN 0.337 nan 8.290 nan 0.000 0.539 78 L N -0.318 120.954 121.223 0.083 0.000 2.569 78 L HA 0.701 5.041 4.340 -0.000 0.000 0.247 78 L C 0.544 177.483 176.870 0.114 0.000 1.135 78 L CA -0.748 54.161 54.840 0.115 0.000 0.812 78 L CB 1.365 43.470 42.059 0.077 0.000 1.431 78 L HN 0.062 nan 8.230 nan 0.000 0.499 79 S N -0.518 115.246 115.700 0.106 0.000 2.659 79 S HA 0.443 4.913 4.470 -0.000 0.000 0.312 79 S C -0.015 174.624 174.600 0.066 0.000 1.114 79 S CA -0.772 57.495 58.200 0.112 0.000 1.063 79 S CB 1.806 65.086 63.200 0.132 0.000 0.996 79 S HN 0.616 nan 8.310 nan 0.000 0.478 80 R N 0.868 121.403 120.500 0.058 0.000 3.508 80 R HA -0.332 4.008 4.340 -0.000 0.000 0.571 80 R C 1.641 177.940 176.300 -0.002 0.000 0.242 80 R CA 2.427 58.545 56.100 0.029 0.000 1.588 80 R CB -1.881 28.443 30.300 0.040 0.000 0.785 80 R HN 0.699 nan 8.270 nan 0.000 0.576 81 I N 0.505 121.078 120.570 0.005 0.000 2.227 81 I HA -0.324 3.846 4.170 -0.000 0.000 0.250 81 I C 2.162 178.267 176.117 -0.021 0.000 1.087 81 I CA 1.830 63.125 61.300 -0.007 0.000 1.352 81 I CB -0.583 37.420 38.000 0.005 0.000 1.043 81 I HN 0.230 nan 8.210 nan 0.000 0.425 82 K N 1.230 121.623 120.400 -0.011 0.000 2.026 82 K HA -0.005 4.315 4.320 -0.000 0.000 0.208 82 K C 2.335 178.894 176.600 -0.068 0.000 1.048 82 K CA 1.640 57.915 56.287 -0.019 0.000 0.929 82 K CB -0.889 31.617 32.500 0.010 0.000 0.713 82 K HN 0.426 nan 8.250 nan 0.000 0.439 83 V N 1.381 121.233 119.914 -0.104 0.000 2.407 83 V HA -0.229 3.891 4.120 -0.000 0.000 0.248 83 V C 2.617 178.577 176.094 -0.224 0.000 1.055 83 V CA 1.922 64.070 62.300 -0.254 0.000 1.049 83 V CB -0.596 31.032 31.823 -0.325 0.000 0.662 83 V HN 0.336 nan 8.190 nan 0.000 0.455 84 R N 0.264 120.686 120.500 -0.131 0.000 2.097 84 R HA -0.221 4.119 4.340 -0.000 0.000 0.236 84 R C 2.386 178.635 176.300 -0.085 0.000 1.135 84 R CA 2.290 58.332 56.100 -0.096 0.000 0.934 84 R CB -0.290 29.978 30.300 -0.053 0.000 0.846 84 R HN 0.627 nan 8.270 nan 0.000 0.431 85 E N -0.181 119.980 120.200 -0.066 0.000 2.007 85 E HA -0.208 4.142 4.350 -0.000 0.000 0.194 85 E C 2.029 178.591 176.600 -0.063 0.000 0.999 85 E CA 1.209 57.578 56.400 -0.051 0.000 0.811 85 E CB -0.268 29.412 29.700 -0.034 0.000 0.762 85 E HN 0.510 nan 8.360 nan 0.000 0.450 86 A N 1.465 124.240 122.820 -0.076 0.000 1.958 86 A HA -0.274 4.046 4.320 -0.000 0.000 0.221 86 A C 2.328 179.853 177.584 -0.099 0.000 1.178 86 A CA 2.207 54.195 52.037 -0.080 0.000 0.642 86 A CB -0.728 18.217 19.000 -0.092 0.000 0.816 86 A HN 0.344 nan 8.150 nan 0.000 0.453 87 A N -1.191 121.545 122.820 -0.140 0.000 1.855 87 A HA -0.053 4.267 4.320 -0.000 0.000 0.215 87 A C 2.143 179.680 177.584 -0.079 0.000 1.191 87 A CA 1.917 53.871 52.037 -0.137 0.000 0.613 87 A CB -0.476 18.416 19.000 -0.180 0.000 0.829 87 A HN 0.406 nan 8.150 nan 0.000 0.442 88 M N -0.206 119.355 119.600 -0.065 0.000 2.149 88 M HA -0.080 4.400 4.480 -0.000 0.000 0.261 88 M C 1.827 178.108 176.300 -0.032 0.000 1.064 88 M CA 1.325 56.600 55.300 -0.041 0.000 1.102 88 M CB -1.188 31.391 32.600 -0.034 0.000 1.369 88 M HN 0.354 nan 8.290 nan 0.000 0.408 89 R N -0.259 120.220 120.500 -0.035 0.000 2.319 89 R HA 0.161 4.501 4.340 -0.000 0.000 0.204 89 R C 1.272 177.558 176.300 -0.023 0.000 0.954 89 R CA 0.480 56.565 56.100 -0.025 0.000 1.066 89 R CB -0.377 29.909 30.300 -0.023 0.000 0.991 89 R HN 0.602 nan 8.270 nan 0.000 0.486 90 G N 1.579 110.362 108.800 -0.029 0.000 2.205 90 G HA2 -0.369 3.591 3.960 -0.000 0.000 0.269 90 G HA3 -0.369 3.591 3.960 -0.000 0.000 0.269 90 G C 0.705 175.593 174.900 -0.020 0.000 0.977 90 G CA 0.862 45.949 45.100 -0.023 0.000 0.652 90 G HN 0.501 nan 8.290 nan 0.000 0.539 91 E N -0.544 119.641 120.200 -0.024 0.000 2.267 91 E HA -0.043 4.307 4.350 -0.000 0.000 0.197 91 E C 1.054 177.648 176.600 -0.010 0.000 0.998 91 E CA 0.638 57.029 56.400 -0.015 0.000 0.830 91 E CB 0.065 29.754 29.700 -0.018 0.000 0.751 91 E HN 0.687 nan 8.360 nan 0.000 0.491 92 I N 2.990 123.545 120.570 -0.025 0.000 2.321 92 I HA 0.157 4.327 4.170 -0.000 0.000 0.291 92 I C -2.039 174.086 176.117 0.013 0.000 0.998 92 I CA -2.532 58.765 61.300 -0.005 0.000 1.227 92 I CB 1.080 39.036 38.000 -0.074 0.000 1.368 92 I HN -0.185 nan 8.210 nan 0.000 0.466 93 P HA 0.016 nan 4.420 nan 0.000 0.266 93 P C 0.341 177.663 177.300 0.036 0.000 1.195 93 P CA 0.123 63.242 63.100 0.031 0.000 0.768 93 P CB 0.570 32.291 31.700 0.034 0.000 0.838 94 G N 2.343 111.155 108.800 0.021 0.000 2.144 94 G HA2 -0.081 3.879 3.960 -0.000 0.000 0.251 94 G HA3 -0.081 3.879 3.960 -0.000 0.000 0.251 94 G C -0.519 174.396 174.900 0.026 0.000 0.780 94 G CA 0.111 45.222 45.100 0.018 0.000 1.183 94 G HN 0.670 nan 8.290 nan 0.000 0.345 95 L N 1.814 123.045 121.223 0.013 0.000 2.752 95 L HA 0.585 4.925 4.340 -0.000 0.000 0.257 95 L C -0.299 176.564 176.870 -0.013 0.000 0.968 95 L CA -0.962 53.883 54.840 0.008 0.000 0.953 95 L CB 0.850 42.915 42.059 0.010 0.000 1.286 95 L HN 0.705 nan 8.230 nan 0.000 0.443 96 K N 2.355 122.753 120.400 -0.004 0.000 2.349 96 K HA 0.691 5.011 4.320 -0.000 0.000 0.243 96 K C -0.590 176.015 176.600 0.008 0.000 1.058 96 K CA -1.167 55.118 56.287 -0.003 0.000 0.871 96 K CB 1.273 33.776 32.500 0.004 0.000 1.337 96 K HN 0.083 nan 8.250 nan 0.000 0.469 97 K N 0.280 120.689 120.400 0.017 0.000 2.542 97 K HA 0.038 4.358 4.320 -0.000 0.000 0.276 97 K C -0.273 176.367 176.600 0.066 0.000 0.963 97 K CA 0.283 56.593 56.287 0.039 0.000 0.975 97 K CB 0.511 33.035 32.500 0.040 0.000 0.901 97 K HN 0.767 nan 8.250 nan 0.000 0.506 98 A N 1.743 124.629 122.820 0.111 0.000 2.287 98 A HA 0.481 4.801 4.320 -0.000 0.000 0.317 98 A C -0.524 177.279 177.584 0.364 0.000 1.220 98 A CA -0.540 51.601 52.037 0.172 0.000 0.835 98 A CB 0.517 19.585 19.000 0.113 0.000 1.180 98 A HN 0.623 nan 8.150 nan 0.000 0.500 99 S N 1.525 117.466 115.700 0.403 0.000 2.575 99 S HA 0.847 5.317 4.470 -0.000 0.000 0.278 99 S C -0.813 174.108 174.600 0.536 0.000 1.139 99 S CA -0.614 57.833 58.200 0.411 0.000 0.954 99 S CB 0.478 63.776 63.200 0.162 0.000 1.054 99 S HN 1.746 nan 8.310 nan 0.000 0.483 100 W N 0.000 121.301 121.300 0.002 0.000 2.388 100 W HA 0.000 4.660 4.660 -0.000 0.000 0.303 100 W CA 0.000 57.346 57.345 0.002 0.000 1.226 100 W CB 0.000 29.462 29.460 0.003 0.000 1.126 100 W HN 0.000 nan 8.180 nan 0.000 0.535