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 1hr0_1_T DATA FIRST_RESID 8 DATA SEQUENCE RNLSALKRHR QSLKRRLRNK AKKSAIKTLS KKAVQLAQEG KAEEALKIMR DATA SEQUENCE KAESLIDKAA KGSTLHKNAA ARRKSRLMRK VRQLLEAAGA PLIGGGLSA 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 8 R HA 0.000 nan 4.340 nan 0.000 0.208 8 R C 0.000 176.297 176.300 -0.005 0.000 0.893 8 R CA 0.000 56.097 56.100 -0.005 0.000 0.921 8 R CB 0.000 30.296 30.300 -0.007 0.000 0.687 9 N N 1.002 119.698 118.700 -0.007 0.000 2.688 9 N HA -0.152 4.588 4.740 0.000 0.000 0.261 9 N C -1.136 174.372 175.510 -0.003 0.000 1.116 9 N CA 0.285 53.332 53.050 -0.006 0.000 0.689 9 N CB -0.297 38.187 38.487 -0.006 0.000 0.882 9 N HN 0.408 nan 8.380 nan 0.000 0.554 10 L N 1.420 122.642 121.223 -0.002 0.000 2.422 10 L HA 0.172 4.512 4.340 0.000 0.000 0.256 10 L C 1.327 178.199 176.870 0.004 0.000 1.202 10 L CA 0.449 55.290 54.840 0.002 0.000 1.119 10 L CB -0.465 41.596 42.059 0.004 0.000 1.383 10 L HN 0.273 nan 8.230 nan 0.000 0.411 11 S N 2.850 118.552 115.700 0.003 0.000 2.468 11 S HA -0.274 4.196 4.470 0.000 0.000 0.259 11 S C 1.580 176.186 174.600 0.009 0.000 1.038 11 S CA 1.544 59.747 58.200 0.004 0.000 1.001 11 S CB -0.209 62.993 63.200 0.004 0.000 0.773 11 S HN 0.780 nan 8.310 nan 0.000 0.500 12 A N 0.007 122.834 122.820 0.012 0.000 2.426 12 A HA 0.331 4.651 4.320 0.000 0.000 0.247 12 A C 1.316 178.917 177.584 0.029 0.000 1.389 12 A CA 0.080 52.128 52.037 0.018 0.000 1.129 12 A CB -0.435 18.575 19.000 0.017 0.000 0.928 12 A HN 0.362 nan 8.150 nan 0.000 0.557 13 L N -0.630 120.608 121.223 0.025 0.000 2.209 13 L HA -0.008 4.332 4.340 0.000 0.000 0.207 13 L C 2.296 179.201 176.870 0.058 0.000 1.094 13 L CA 1.586 56.446 54.840 0.032 0.000 0.790 13 L CB -0.395 41.663 42.059 -0.001 0.000 0.932 13 L HN 0.538 nan 8.230 nan 0.000 0.447 14 K N -0.231 120.193 120.400 0.039 0.000 2.127 14 K HA -0.278 4.042 4.320 0.000 0.000 0.212 14 K C 2.348 178.980 176.600 0.053 0.000 1.050 14 K CA 1.454 57.765 56.287 0.040 0.000 0.929 14 K CB 0.016 32.531 32.500 0.024 0.000 0.715 14 K HN 0.101 nan 8.250 nan 0.000 0.457 15 R N 0.037 120.568 120.500 0.052 0.000 2.080 15 R HA -0.176 4.164 4.340 0.000 0.000 0.236 15 R C 2.401 178.737 176.300 0.060 0.000 1.137 15 R CA 1.739 57.864 56.100 0.043 0.000 0.943 15 R CB -1.232 29.089 30.300 0.035 0.000 0.846 15 R HN 0.546 nan 8.270 nan 0.000 0.431 16 H N 1.040 120.109 119.070 -0.002 0.000 2.319 16 H HA -0.074 4.482 4.556 0.000 0.000 0.299 16 H C 2.076 177.403 175.328 -0.003 0.000 1.092 16 H CA 1.895 57.942 56.048 -0.002 0.000 1.302 16 H CB -0.031 29.730 29.762 -0.002 0.000 1.373 16 H HN 0.073 nan 8.280 nan 0.000 0.497 17 R N 0.153 120.804 120.500 0.252 0.000 2.112 17 R HA -0.210 4.130 4.340 0.000 0.000 0.242 17 R C 2.682 179.028 176.300 0.077 0.000 1.137 17 R CA 2.488 58.685 56.100 0.160 0.000 0.944 17 R CB 0.007 30.357 30.300 0.082 0.000 0.857 17 R HN 0.595 nan 8.270 nan 0.000 0.435 18 Q N -0.567 119.257 119.800 0.039 0.000 2.020 18 Q HA -0.120 4.220 4.340 0.000 0.000 0.198 18 Q C 2.204 178.190 176.000 -0.024 0.000 0.974 18 Q CA 1.660 57.466 55.803 0.006 0.000 0.829 18 Q CB -0.197 28.542 28.738 0.002 0.000 0.894 18 Q HN 0.410 nan 8.270 nan 0.000 0.433 19 S N 1.739 117.405 115.700 -0.056 0.000 2.381 19 S HA -0.251 4.219 4.470 0.000 0.000 0.230 19 S C 2.013 176.550 174.600 -0.105 0.000 1.052 19 S CA 1.354 59.491 58.200 -0.105 0.000 1.068 19 S CB -0.894 62.192 63.200 -0.190 0.000 0.918 19 S HN 0.308 nan 8.310 nan 0.000 0.448 20 L N 1.324 122.481 121.223 -0.111 0.000 1.990 20 L HA -0.206 4.134 4.340 0.000 0.000 0.213 20 L C 2.928 179.781 176.870 -0.027 0.000 1.072 20 L CA 2.123 56.928 54.840 -0.060 0.000 0.755 20 L CB -0.560 41.509 42.059 0.017 0.000 0.889 20 L HN 0.412 nan 8.230 nan 0.000 0.432 21 K N -0.263 120.129 120.400 -0.014 0.000 1.978 21 K HA -0.221 4.099 4.320 0.000 0.000 0.214 21 K C 2.117 178.704 176.600 -0.021 0.000 1.049 21 K CA 1.608 57.888 56.287 -0.011 0.000 0.939 21 K CB -0.335 32.161 32.500 -0.006 0.000 0.721 21 K HN 0.205 nan 8.250 nan 0.000 0.441 22 R N 0.703 121.186 120.500 -0.029 0.000 2.159 22 R HA -0.252 4.088 4.340 0.000 0.000 0.252 22 R C 2.487 178.765 176.300 -0.036 0.000 1.144 22 R CA 2.121 58.201 56.100 -0.035 0.000 0.961 22 R CB -0.466 29.809 30.300 -0.041 0.000 0.877 22 R HN 0.249 nan 8.270 nan 0.000 0.444 23 R N 0.690 121.166 120.500 -0.041 0.000 2.112 23 R HA -0.218 4.122 4.340 0.000 0.000 0.242 23 R C 2.195 178.480 176.300 -0.026 0.000 1.137 23 R CA 1.927 58.005 56.100 -0.037 0.000 0.944 23 R CB -0.520 29.753 30.300 -0.044 0.000 0.857 23 R HN 0.177 nan 8.270 nan 0.000 0.435 24 L N 1.159 122.369 121.223 -0.021 0.000 2.042 24 L HA -0.140 4.200 4.340 0.000 0.000 0.210 24 L C 2.485 179.345 176.870 -0.016 0.000 1.076 24 L CA 1.908 56.740 54.840 -0.014 0.000 0.749 24 L CB -0.686 41.367 42.059 -0.009 0.000 0.893 24 L HN 0.191 nan 8.230 nan 0.000 0.432 25 R N -0.488 120.001 120.500 -0.019 0.000 2.070 25 R HA -0.155 4.185 4.340 0.000 0.000 0.233 25 R C 2.208 178.494 176.300 -0.023 0.000 1.137 25 R CA 1.782 57.869 56.100 -0.021 0.000 0.945 25 R CB -0.269 30.016 30.300 -0.025 0.000 0.845 25 R HN 0.460 nan 8.270 nan 0.000 0.430 26 N N 0.682 119.365 118.700 -0.028 0.000 2.025 26 N HA -0.226 4.514 4.740 0.000 0.000 0.194 26 N C 1.545 177.043 175.510 -0.020 0.000 1.044 26 N CA 1.327 54.360 53.050 -0.029 0.000 0.851 26 N CB -0.365 38.103 38.487 -0.033 0.000 1.036 26 N HN 0.243 nan 8.380 nan 0.000 0.422 27 K N 1.068 121.457 120.400 -0.018 0.000 2.089 27 K HA -0.167 4.153 4.320 0.000 0.000 0.210 27 K C 1.838 178.431 176.600 -0.010 0.000 1.048 27 K CA 1.603 57.882 56.287 -0.013 0.000 0.926 27 K CB -0.092 32.401 32.500 -0.012 0.000 0.714 27 K HN 0.139 nan 8.250 nan 0.000 0.448 28 A N 1.516 124.329 122.820 -0.011 0.000 1.897 28 A HA -0.116 4.204 4.320 0.000 0.000 0.215 28 A C 1.931 179.510 177.584 -0.009 0.000 1.181 28 A CA 1.303 53.335 52.037 -0.009 0.000 0.620 28 A CB -0.295 18.700 19.000 -0.009 0.000 0.821 28 A HN 0.262 nan 8.150 nan 0.000 0.443 29 K N 0.204 120.597 120.400 -0.011 0.000 2.044 29 K HA -0.196 4.124 4.320 0.000 0.000 0.210 29 K C 1.939 178.534 176.600 -0.007 0.000 1.049 29 K CA 1.820 58.100 56.287 -0.011 0.000 0.927 29 K CB -0.298 32.193 32.500 -0.016 0.000 0.713 29 K HN 0.458 nan 8.250 nan 0.000 0.443 30 K N 0.536 120.932 120.400 -0.007 0.000 2.148 30 K HA -0.022 4.298 4.320 0.000 0.000 0.204 30 K C 2.346 178.944 176.600 -0.003 0.000 1.050 30 K CA 0.944 57.229 56.287 -0.004 0.000 0.942 30 K CB 0.041 32.538 32.500 -0.004 0.000 0.724 30 K HN 0.013 nan 8.250 nan 0.000 0.446 31 S N 1.009 116.707 115.700 -0.004 0.000 2.368 31 S HA -0.173 4.297 4.470 0.000 0.000 0.225 31 S C 2.112 176.711 174.600 -0.002 0.000 1.030 31 S CA 1.287 59.485 58.200 -0.003 0.000 0.999 31 S CB -0.232 62.966 63.200 -0.003 0.000 0.844 31 S HN 0.436 nan 8.310 nan 0.000 0.459 32 A N 1.734 124.552 122.820 -0.002 0.000 1.883 32 A HA -0.107 4.213 4.320 0.000 0.000 0.217 32 A C 2.050 179.634 177.584 -0.001 0.000 1.186 32 A CA 1.386 53.422 52.037 -0.002 0.000 0.624 32 A CB -0.847 18.151 19.000 -0.002 0.000 0.822 32 A HN 0.465 nan 8.150 nan 0.000 0.444 33 I N -0.376 120.194 120.570 -0.000 0.000 2.052 33 I HA -0.362 3.808 4.170 0.000 0.000 0.235 33 I C 2.559 178.677 176.117 0.001 0.000 1.046 33 I CA 2.143 63.444 61.300 0.001 0.000 1.308 33 I CB -0.546 37.455 38.000 0.002 0.000 1.031 33 I HN 0.344 nan 8.210 nan 0.000 0.395 34 K N 0.299 120.700 120.400 0.001 0.000 2.015 34 K HA -0.220 4.100 4.320 0.000 0.000 0.216 34 K C 2.071 178.671 176.600 0.001 0.000 1.052 34 K CA 2.428 58.716 56.287 0.001 0.000 0.937 34 K CB -0.749 31.752 32.500 0.000 0.000 0.719 34 K HN 0.341 nan 8.250 nan 0.000 0.446 35 T N 2.270 116.824 114.554 0.000 0.000 2.565 35 T HA -0.204 4.146 4.350 0.000 0.000 0.265 35 T C 1.870 176.570 174.700 0.000 0.000 1.082 35 T CA 1.615 63.715 62.100 0.000 0.000 1.173 35 T CB -0.391 68.477 68.868 -0.000 0.000 0.864 35 T HN 0.150 nan 8.240 nan 0.000 0.425 36 L N 0.705 121.929 121.223 0.000 0.000 2.079 36 L HA -0.131 4.209 4.340 0.000 0.000 0.210 36 L C 2.876 179.746 176.870 0.001 0.000 1.081 36 L CA 1.091 55.931 54.840 0.001 0.000 0.752 36 L CB -0.663 41.397 42.059 0.001 0.000 0.896 36 L HN 0.290 nan 8.230 nan 0.000 0.433 37 S N -0.000 115.700 115.700 0.001 0.000 2.348 37 S HA -0.191 4.279 4.470 0.000 0.000 0.221 37 S C 1.878 176.478 174.600 0.001 0.000 1.033 37 S CA 1.346 59.547 58.200 0.002 0.000 1.010 37 S CB -0.103 63.098 63.200 0.002 0.000 0.891 37 S HN 0.384 nan 8.310 nan 0.000 0.442 38 K N 1.408 121.809 120.400 0.001 0.000 1.987 38 K HA -0.115 4.205 4.320 0.000 0.000 0.216 38 K C 2.213 178.814 176.600 0.001 0.000 1.051 38 K CA 1.033 57.320 56.287 0.001 0.000 0.942 38 K CB -0.268 32.233 32.500 0.001 0.000 0.722 38 K HN 0.030 nan 8.250 nan 0.000 0.444 39 K N 0.597 120.997 120.400 0.001 0.000 2.137 39 K HA -0.277 4.043 4.320 0.000 0.000 0.216 39 K C 2.096 178.697 176.600 0.001 0.000 1.052 39 K CA 2.133 58.420 56.287 0.001 0.000 0.939 39 K CB -0.410 32.090 32.500 0.001 0.000 0.724 39 K HN 0.296 nan 8.250 nan 0.000 0.465 40 A N 0.111 122.931 122.820 0.001 0.000 1.855 40 A HA -0.074 4.246 4.320 0.000 0.000 0.213 40 A C 2.460 180.045 177.584 0.001 0.000 1.195 40 A CA 1.490 53.528 52.037 0.001 0.000 0.610 40 A CB -0.587 18.414 19.000 0.001 0.000 0.837 40 A HN 0.103 nan 8.150 nan 0.000 0.444 41 V N 0.249 120.164 119.914 0.001 0.000 2.287 41 V HA -0.296 3.824 4.120 0.000 0.000 0.248 41 V C 2.796 178.890 176.094 0.001 0.000 1.053 41 V CA 2.236 64.536 62.300 0.001 0.000 1.027 41 V CB -0.801 31.023 31.823 0.001 0.000 0.646 41 V HN 0.612 nan 8.190 nan 0.000 0.447 42 Q N -0.242 119.558 119.800 0.001 0.000 2.077 42 Q HA -0.199 4.141 4.340 0.000 0.000 0.206 42 Q C 2.226 178.227 176.000 0.001 0.000 0.989 42 Q CA 1.960 57.764 55.803 0.001 0.000 0.853 42 Q CB -0.377 28.361 28.738 0.001 0.000 0.907 42 Q HN 0.609 nan 8.270 nan 0.000 0.418 43 L N -0.254 120.969 121.223 0.001 0.000 1.943 43 L HA -0.233 4.107 4.340 0.000 0.000 0.215 43 L C 2.571 179.441 176.870 0.001 0.000 1.074 43 L CA 1.428 56.268 54.840 0.001 0.000 0.759 43 L CB -1.094 40.966 42.059 0.001 0.000 0.888 43 L HN 0.207 nan 8.230 nan 0.000 0.433 44 A N -0.529 122.291 122.820 0.001 0.000 1.915 44 A HA -0.351 3.969 4.320 0.000 0.000 0.220 44 A C 2.237 179.821 177.584 0.000 0.000 1.198 44 A CA 2.303 54.340 52.037 0.001 0.000 0.647 44 A CB -0.876 18.124 19.000 0.001 0.000 0.825 44 A HN 0.579 nan 8.150 nan 0.000 0.456 45 Q N 0.760 120.560 119.800 0.001 0.000 2.012 45 Q HA -0.254 4.086 4.340 0.000 0.000 0.211 45 Q C 1.536 177.536 176.000 0.000 0.000 1.009 45 Q CA 2.491 58.294 55.803 0.000 0.000 0.866 45 Q CB -0.569 28.169 28.738 0.000 0.000 0.945 45 Q HN 0.884 nan 8.270 nan 0.000 0.414 46 E N -0.155 120.045 120.200 0.000 0.000 2.322 46 E HA 0.259 4.609 4.350 0.000 0.000 0.195 46 E C 0.275 176.876 176.600 0.000 0.000 1.198 46 E CA 0.267 56.667 56.400 0.000 0.000 1.132 46 E CB -0.965 28.735 29.700 0.000 0.000 1.213 46 E HN 0.468 nan 8.360 nan 0.000 0.450 47 G N 2.301 111.101 108.800 0.000 0.000 2.172 47 G HA2 -0.262 3.698 3.960 0.000 0.000 0.244 47 G HA3 -0.262 3.698 3.960 0.000 0.000 0.244 47 G C 0.303 175.203 174.900 0.000 0.000 0.743 47 G CA 0.156 45.257 45.100 0.000 0.000 1.146 47 G HN 0.215 nan 8.290 nan 0.000 0.327 48 K N 1.123 121.523 120.400 0.000 0.000 2.413 48 K HA 0.524 4.844 4.320 0.000 0.000 0.204 48 K C 2.154 178.754 176.600 0.000 0.000 1.041 48 K CA 0.702 56.989 56.287 0.000 0.000 1.082 48 K CB 0.200 32.700 32.500 0.000 0.000 0.871 48 K HN 1.196 nan 8.250 nan 0.000 0.535 49 A N 2.051 124.872 122.820 0.000 0.000 3.958 49 A HA -0.457 3.863 4.320 0.000 0.000 0.329 49 A C 1.772 179.357 177.584 0.000 0.000 1.874 49 A CA 2.783 54.820 52.037 0.000 0.000 0.886 49 A CB -1.416 17.584 19.000 0.000 0.000 1.111 49 A HN 0.529 nan 8.150 nan 0.000 0.396 50 E N -0.161 120.039 120.200 0.000 0.000 2.110 50 E HA -0.362 3.988 4.350 0.000 0.000 0.225 50 E C 2.007 178.607 176.600 0.001 0.000 1.063 50 E CA 2.623 59.023 56.400 0.000 0.000 0.906 50 E CB -0.343 29.357 29.700 0.000 0.000 0.795 50 E HN 0.882 nan 8.360 nan 0.000 0.479 51 E N -0.317 119.883 120.200 0.001 0.000 2.216 51 E HA -0.071 4.279 4.350 0.000 0.000 0.192 51 E C 2.009 178.609 176.600 0.001 0.000 0.988 51 E CA 0.748 57.148 56.400 0.001 0.000 0.834 51 E CB -0.141 29.559 29.700 0.000 0.000 0.772 51 E HN 0.327 nan 8.360 nan 0.000 0.479 52 A N 1.661 124.481 122.820 0.001 0.000 1.972 52 A HA -0.085 4.235 4.320 0.000 0.000 0.219 52 A C 2.211 179.796 177.584 0.001 0.000 1.169 52 A CA 1.067 53.105 52.037 0.001 0.000 0.635 52 A CB -0.512 18.488 19.000 0.001 0.000 0.810 52 A HN 0.260 nan 8.150 nan 0.000 0.446 53 L N -1.253 119.970 121.223 0.001 0.000 2.127 53 L HA -0.067 4.273 4.340 0.000 0.000 0.203 53 L C 2.459 179.330 176.870 0.001 0.000 1.080 53 L CA 1.204 56.045 54.840 0.001 0.000 0.768 53 L CB -0.405 41.654 42.059 0.001 0.000 0.924 53 L HN 0.254 nan 8.230 nan 0.000 0.444 54 K N 0.532 120.933 120.400 0.001 0.000 2.052 54 K HA -0.238 4.082 4.320 0.000 0.000 0.215 54 K C 2.053 178.654 176.600 0.001 0.000 1.053 54 K CA 1.829 58.117 56.287 0.001 0.000 0.934 54 K CB -0.300 32.200 32.500 0.001 0.000 0.717 54 K HN 0.224 nan 8.250 nan 0.000 0.450 55 I N 0.673 121.244 120.570 0.001 0.000 2.315 55 I HA -0.295 3.875 4.170 0.000 0.000 0.248 55 I C 2.590 178.708 176.117 0.001 0.000 1.117 55 I CA 0.853 62.153 61.300 0.001 0.000 1.404 55 I CB -0.203 37.797 38.000 0.001 0.000 1.071 55 I HN 0.353 nan 8.210 nan 0.000 0.419 56 M N 1.136 120.737 119.600 0.001 0.000 2.110 56 M HA -0.333 4.147 4.480 0.000 0.000 0.257 56 M C 2.519 178.820 176.300 0.002 0.000 1.071 56 M CA 2.150 57.451 55.300 0.002 0.000 1.096 56 M CB -0.241 32.360 32.600 0.001 0.000 1.300 56 M HN 0.071 nan 8.290 nan 0.000 0.411 57 R N 0.474 120.976 120.500 0.002 0.000 2.133 57 R HA -0.206 4.134 4.340 0.000 0.000 0.245 57 R C 2.129 178.431 176.300 0.002 0.000 1.137 57 R CA 2.444 58.545 56.100 0.002 0.000 0.947 57 R CB -0.754 29.547 30.300 0.002 0.000 0.865 57 R HN 0.467 nan 8.270 nan 0.000 0.437 58 K N 0.261 120.662 120.400 0.002 0.000 2.044 58 K HA -0.186 4.134 4.320 0.000 0.000 0.210 58 K C 2.311 178.912 176.600 0.002 0.000 1.049 58 K CA 1.640 57.928 56.287 0.002 0.000 0.927 58 K CB -0.380 32.121 32.500 0.001 0.000 0.713 58 K HN 0.272 nan 8.250 nan 0.000 0.443 59 A N 1.652 124.473 122.820 0.002 0.000 1.851 59 A HA -0.294 4.026 4.320 0.000 0.000 0.216 59 A C 2.146 179.733 177.584 0.004 0.000 1.195 59 A CA 2.005 54.043 52.037 0.003 0.000 0.622 59 A CB -0.729 18.272 19.000 0.002 0.000 0.831 59 A HN 0.480 nan 8.150 nan 0.000 0.444 60 E N -0.338 119.864 120.200 0.004 0.000 2.065 60 E HA -0.266 4.084 4.350 0.000 0.000 0.201 60 E C 2.217 178.821 176.600 0.006 0.000 1.016 60 E CA 1.816 58.219 56.400 0.005 0.000 0.818 60 E CB -0.277 29.425 29.700 0.004 0.000 0.749 60 E HN 0.567 nan 8.360 nan 0.000 0.453 61 S N 0.001 115.704 115.700 0.005 0.000 2.359 61 S HA -0.186 4.284 4.470 0.000 0.000 0.222 61 S C 2.085 176.689 174.600 0.006 0.000 1.038 61 S CA 1.648 59.852 58.200 0.006 0.000 1.051 61 S CB -0.507 62.695 63.200 0.004 0.000 0.944 61 S HN 0.388 nan 8.310 nan 0.000 0.433 62 L N 1.017 122.243 121.223 0.005 0.000 2.051 62 L HA -0.187 4.153 4.340 0.000 0.000 0.214 62 L C 2.497 179.371 176.870 0.007 0.000 1.076 62 L CA 1.695 56.537 54.840 0.004 0.000 0.758 62 L CB -0.976 41.084 42.059 0.002 0.000 0.890 62 L HN 0.409 nan 8.230 nan 0.000 0.433 63 I N -0.054 120.521 120.570 0.008 0.000 2.058 63 I HA -0.328 3.842 4.170 0.000 0.000 0.235 63 I C 2.333 178.462 176.117 0.019 0.000 1.053 63 I CA 1.559 62.867 61.300 0.013 0.000 1.313 63 I CB -0.573 37.434 38.000 0.011 0.000 1.039 63 I HN 0.292 nan 8.210 nan 0.000 0.396 64 D N 0.919 121.330 120.400 0.018 0.000 2.203 64 D HA -0.198 4.442 4.640 0.000 0.000 0.199 64 D C 2.146 178.464 176.300 0.029 0.000 0.997 64 D CA 1.350 55.364 54.000 0.023 0.000 0.863 64 D CB -0.074 40.736 40.800 0.017 0.000 0.928 64 D HN 0.395 nan 8.370 nan 0.000 0.458 65 K N 0.406 120.818 120.400 0.020 0.000 2.062 65 K HA -0.022 4.298 4.320 0.000 0.000 0.205 65 K C 2.219 178.827 176.600 0.015 0.000 1.051 65 K CA 0.829 57.126 56.287 0.016 0.000 0.941 65 K CB -0.050 32.454 32.500 0.007 0.000 0.719 65 K HN -0.018 nan 8.250 nan 0.000 0.440 66 A N 1.629 124.456 122.820 0.012 0.000 1.948 66 A HA -0.166 4.154 4.320 0.000 0.000 0.220 66 A C 2.263 179.857 177.584 0.017 0.000 1.177 66 A CA 1.967 54.005 52.037 0.001 0.000 0.636 66 A CB -0.627 18.375 19.000 0.005 0.000 0.815 66 A HN 0.352 nan 8.150 nan 0.000 0.449 67 A N -1.074 121.793 122.820 0.078 0.000 2.209 67 A HA 0.041 4.361 4.320 0.000 0.000 0.212 67 A C 1.883 179.631 177.584 0.273 0.000 1.158 67 A CA 1.872 54.041 52.037 0.221 0.000 0.742 67 A CB -0.322 18.768 19.000 0.150 0.000 0.790 67 A HN 0.430 nan 8.150 nan 0.000 0.472 68 K N 0.349 120.809 120.400 0.101 0.000 1.985 68 K HA 0.027 4.347 4.320 0.000 0.000 0.210 68 K C 1.342 177.964 176.600 0.037 0.000 1.047 68 K CA 1.546 57.880 56.287 0.078 0.000 0.932 68 K CB -0.773 31.742 32.500 0.026 0.000 0.716 68 K HN 0.372 nan 8.250 nan 0.000 0.439 69 G N -1.243 107.488 108.800 -0.116 0.000 2.574 69 G HA2 0.180 4.140 3.960 0.000 0.000 0.248 69 G HA3 0.180 4.140 3.960 0.000 0.000 0.248 69 G C -0.260 174.179 174.900 -0.769 0.000 1.422 69 G CA 0.063 44.998 45.100 -0.275 0.000 1.051 69 G HN 0.291 nan 8.290 nan 0.000 0.560 70 S N -0.963 114.387 115.700 -0.584 0.000 2.768 70 S HA 0.173 4.643 4.470 0.000 0.000 0.246 70 S C 1.179 175.618 174.600 -0.269 0.000 1.006 70 S CA 0.393 58.243 58.200 -0.582 0.000 1.075 70 S CB -0.025 63.027 63.200 -0.247 0.000 0.786 70 S HN 0.380 nan 8.310 nan 0.000 0.468 71 T N 1.890 116.312 114.554 -0.220 0.000 2.764 71 T HA 0.217 4.567 4.350 0.000 0.000 0.243 71 T C 1.579 176.260 174.700 -0.031 0.000 1.065 71 T CA 0.470 62.516 62.100 -0.091 0.000 1.219 71 T CB -0.315 68.514 68.868 -0.065 0.000 0.918 71 T HN 0.286 nan 8.240 nan 0.000 0.409 72 L N -0.756 120.469 121.223 0.004 0.000 2.121 72 L HA 0.144 4.484 4.340 0.000 0.000 0.200 72 L C 0.285 177.231 176.870 0.128 0.000 1.077 72 L CA 0.564 55.433 54.840 0.048 0.000 0.766 72 L CB -0.273 41.812 42.059 0.043 0.000 0.931 72 L HN 0.502 nan 8.230 nan 0.000 0.452 73 H N 1.196 120.264 119.070 -0.004 0.000 3.644 73 H HA -0.193 4.363 4.556 0.000 0.000 0.263 73 H C 0.214 175.540 175.328 -0.003 0.000 0.667 73 H CA 0.554 56.600 56.048 -0.004 0.000 0.774 73 H CB -0.064 29.695 29.762 -0.004 0.000 1.327 73 H HN 0.349 nan 8.280 nan 0.000 0.294 74 K N 0.425 120.792 120.400 -0.056 0.000 5.819 74 K HA -0.218 4.102 4.320 0.000 0.000 0.277 74 K C 1.067 177.651 176.600 -0.027 0.000 1.628 74 K CA 0.706 56.944 56.287 -0.082 0.000 0.771 74 K CB -1.350 31.107 32.500 -0.072 0.000 0.815 74 K HN 0.561 nan 8.250 nan 0.000 0.531 75 N N 1.041 119.729 118.700 -0.021 0.000 2.409 75 N HA 0.023 4.763 4.740 0.000 0.000 0.179 75 N C 1.640 177.151 175.510 0.002 0.000 1.032 75 N CA 1.330 54.374 53.050 -0.010 0.000 0.898 75 N CB -0.409 38.071 38.487 -0.012 0.000 0.971 75 N HN 0.508 nan 8.380 nan 0.000 0.441 76 A N 1.405 124.232 122.820 0.010 0.000 1.917 76 A HA -0.065 4.255 4.320 0.000 0.000 0.219 76 A C 2.414 180.009 177.584 0.018 0.000 1.182 76 A CA 2.048 54.096 52.037 0.017 0.000 0.633 76 A CB -0.788 18.230 19.000 0.030 0.000 0.819 76 A HN 0.338 nan 8.150 nan 0.000 0.448 77 A N -0.318 122.515 122.820 0.023 0.000 1.873 77 A HA 0.217 4.537 4.320 0.000 0.000 0.215 77 A C 2.546 180.137 177.584 0.012 0.000 1.186 77 A CA 2.034 54.084 52.037 0.022 0.000 0.616 77 A CB -1.140 17.879 19.000 0.031 0.000 0.823 77 A HN 1.106 nan 8.150 nan 0.000 0.442 78 A N -0.109 122.715 122.820 0.007 0.000 1.873 78 A HA -0.230 4.090 4.320 0.000 0.000 0.218 78 A C 2.265 179.851 177.584 0.003 0.000 1.193 78 A CA 1.751 53.789 52.037 0.002 0.000 0.629 78 A CB -0.611 18.387 19.000 -0.003 0.000 0.826 78 A HN 0.528 nan 8.150 nan 0.000 0.447 79 R N -0.788 119.714 120.500 0.003 0.000 2.132 79 R HA -0.195 4.145 4.340 0.000 0.000 0.233 79 R C 2.501 178.804 176.300 0.004 0.000 1.125 79 R CA 1.948 58.050 56.100 0.003 0.000 0.914 79 R CB -0.528 29.774 30.300 0.004 0.000 0.845 79 R HN 0.555 nan 8.270 nan 0.000 0.431 80 R N 0.966 121.470 120.500 0.006 0.000 2.133 80 R HA -0.231 4.109 4.340 0.000 0.000 0.245 80 R C 2.308 178.611 176.300 0.005 0.000 1.137 80 R CA 1.981 58.085 56.100 0.006 0.000 0.947 80 R CB -0.526 29.778 30.300 0.008 0.000 0.865 80 R HN 0.337 nan 8.270 nan 0.000 0.437 81 K N 0.634 121.037 120.400 0.005 0.000 2.001 81 K HA -0.172 4.148 4.320 0.000 0.000 0.214 81 K C 2.531 179.133 176.600 0.003 0.000 1.050 81 K CA 2.203 58.493 56.287 0.004 0.000 0.934 81 K CB -0.318 32.184 32.500 0.004 0.000 0.718 81 K HN 0.286 nan 8.250 nan 0.000 0.443 82 S N 1.210 116.912 115.700 0.002 0.000 2.348 82 S HA -0.183 4.287 4.470 0.000 0.000 0.221 82 S C 2.063 176.664 174.600 0.001 0.000 1.033 82 S CA 1.075 59.276 58.200 0.001 0.000 1.010 82 S CB -0.439 62.761 63.200 0.001 0.000 0.891 82 S HN 0.222 nan 8.310 nan 0.000 0.442 83 R N 0.632 121.133 120.500 0.002 0.000 2.117 83 R HA 0.034 4.374 4.340 0.000 0.000 0.243 83 R C 2.468 178.769 176.300 0.002 0.000 1.143 83 R CA 1.526 57.627 56.100 0.002 0.000 0.968 83 R CB -0.613 29.688 30.300 0.002 0.000 0.863 83 R HN 0.447 nan 8.270 nan 0.000 0.444 84 L N 0.287 121.511 121.223 0.002 0.000 1.973 84 L HA -0.194 4.146 4.340 0.000 0.000 0.208 84 L C 2.285 179.156 176.870 0.002 0.000 1.073 84 L CA 1.572 56.413 54.840 0.002 0.000 0.746 84 L CB -0.159 41.902 42.059 0.002 0.000 0.891 84 L HN 0.280 nan 8.230 nan 0.000 0.433 85 M N -0.865 118.736 119.600 0.002 0.000 2.144 85 M HA -0.263 4.217 4.480 0.000 0.000 0.260 85 M C 2.332 178.632 176.300 0.001 0.000 1.067 85 M CA 1.720 57.021 55.300 0.001 0.000 1.095 85 M CB -0.383 32.218 32.600 0.001 0.000 1.365 85 M HN 0.213 nan 8.290 nan 0.000 0.406 86 R N 0.362 120.863 120.500 0.001 0.000 2.096 86 R HA -0.143 4.197 4.340 0.000 0.000 0.229 86 R C 2.204 178.504 176.300 0.001 0.000 1.134 86 R CA 1.705 57.805 56.100 0.001 0.000 0.917 86 R CB -0.470 29.831 30.300 0.001 0.000 0.832 86 R HN 0.353 nan 8.270 nan 0.000 0.430 87 K N 0.207 120.607 120.400 0.001 0.000 2.032 87 K HA -0.209 4.111 4.320 0.000 0.000 0.218 87 K C 2.146 178.747 176.600 0.001 0.000 1.054 87 K CA 2.112 58.400 56.287 0.001 0.000 0.941 87 K CB -0.498 32.002 32.500 0.001 0.000 0.720 87 K HN 0.017 nan 8.250 nan 0.000 0.449 88 V N 1.078 120.993 119.914 0.001 0.000 2.255 88 V HA -0.281 3.839 4.120 0.000 0.000 0.247 88 V C 2.466 178.561 176.094 0.001 0.000 1.051 88 V CA 2.057 64.357 62.300 0.001 0.000 1.018 88 V CB -0.550 31.274 31.823 0.001 0.000 0.641 88 V HN 0.342 nan 8.190 nan 0.000 0.445 89 R N -0.430 120.071 120.500 0.001 0.000 2.091 89 R HA -0.231 4.109 4.340 0.000 0.000 0.238 89 R C 2.406 178.706 176.300 0.000 0.000 1.136 89 R CA 2.035 58.135 56.100 0.000 0.000 0.959 89 R CB -0.203 30.097 30.300 0.000 0.000 0.856 89 R HN 0.606 nan 8.270 nan 0.000 0.437 90 Q N 0.243 120.043 119.800 0.000 0.000 1.993 90 Q HA -0.139 4.201 4.340 0.000 0.000 0.202 90 Q C 2.279 178.280 176.000 0.000 0.000 0.984 90 Q CA 1.851 57.655 55.803 0.000 0.000 0.837 90 Q CB -0.188 28.551 28.738 0.000 0.000 0.902 90 Q HN 0.318 nan 8.270 nan 0.000 0.423 91 L N 0.478 121.701 121.223 0.000 0.000 2.089 91 L HA -0.268 4.072 4.340 0.000 0.000 0.213 91 L C 2.231 179.101 176.870 0.000 0.000 1.079 91 L CA 1.033 55.874 54.840 0.000 0.000 0.758 91 L CB -0.392 41.668 42.059 0.001 0.000 0.891 91 L HN 0.300 nan 8.230 nan 0.000 0.433 92 L N -0.607 120.617 121.223 0.000 0.000 2.275 92 L HA -0.127 4.213 4.340 0.000 0.000 0.215 92 L C 0.959 177.830 176.870 0.000 0.000 1.119 92 L CA 0.323 55.163 54.840 0.000 0.000 0.790 92 L CB -0.325 41.734 42.059 0.000 0.000 0.919 92 L HN 0.206 nan 8.230 nan 0.000 0.443 93 E N 1.200 121.401 120.200 0.000 0.000 2.127 93 E HA 0.101 4.451 4.350 0.000 0.000 0.295 93 E C 0.415 177.015 176.600 0.000 0.000 1.155 93 E CA 0.266 56.666 56.400 0.000 0.000 1.201 93 E CB 0.069 29.770 29.700 0.000 0.000 1.083 93 E HN 0.257 nan 8.360 nan 0.000 0.472 94 A N 0.527 123.347 122.820 0.000 0.000 2.602 94 A HA 0.552 4.872 4.320 0.000 0.000 0.238 94 A C 0.826 178.410 177.584 0.000 0.000 0.863 94 A CA 0.178 52.215 52.037 0.000 0.000 1.148 94 A CB 0.150 19.150 19.000 0.000 0.000 1.227 94 A HN 0.455 nan 8.150 nan 0.000 0.460 95 A N -1.780 121.040 122.820 0.000 0.000 3.778 95 A HA 0.047 4.367 4.320 0.000 0.000 0.213 95 A C 2.290 179.874 177.584 0.000 0.000 1.221 95 A CA 1.324 53.361 52.037 0.000 0.000 1.485 95 A CB -2.143 16.857 19.000 0.000 0.000 0.976 95 A HN 2.225 nan 8.150 nan 0.000 0.821 96 G N 0.273 109.073 108.800 0.000 0.000 3.248 96 G HA2 0.286 4.246 3.960 0.000 0.000 0.228 96 G HA3 0.286 4.246 3.960 0.000 0.000 0.228 96 G C 1.383 176.283 174.900 0.000 0.000 1.100 96 G CA 2.909 48.009 45.100 0.000 0.000 0.750 96 G HN 2.692 nan 8.290 nan 0.000 1.046 97 A N -1.692 121.128 122.820 0.000 0.000 2.611 97 A HA 0.045 4.365 4.320 0.000 0.000 0.281 97 A C -1.517 176.068 177.584 0.000 0.000 1.396 97 A CA 0.569 52.606 52.037 0.000 0.000 0.724 97 A CB -1.984 17.016 19.000 0.000 0.000 1.126 97 A HN 0.932 nan 8.150 nan 0.000 0.384 98 P HA 0.169 nan 4.420 nan 0.000 0.257 98 P C 1.294 178.594 177.300 0.000 0.000 1.269 98 P CA 0.148 63.248 63.100 0.000 0.000 1.122 98 P CB 0.148 31.848 31.700 0.000 0.000 1.285 99 L N 3.818 125.042 121.223 0.000 0.000 1.910 99 L HA -0.183 4.157 4.340 0.000 0.000 0.221 99 L C 2.634 179.504 176.870 0.000 0.000 1.084 99 L CA 1.385 56.225 54.840 0.000 0.000 0.779 99 L CB -0.867 41.193 42.059 0.000 0.000 0.888 99 L HN 0.183 nan 8.230 nan 0.000 0.432 100 I N 0.252 120.823 120.570 0.000 0.000 2.479 100 I HA -0.290 3.880 4.170 0.000 0.000 0.258 100 I C 1.832 177.949 176.117 0.001 0.000 1.165 100 I CA 1.149 62.450 61.300 0.001 0.000 1.422 100 I CB -1.050 36.950 38.000 0.001 0.000 1.087 100 I HN 0.757 nan 8.210 nan 0.000 0.441 101 G N 0.686 109.486 108.800 0.001 0.000 2.216 101 G HA2 -0.369 3.592 3.960 0.000 0.000 0.269 101 G HA3 -0.369 3.592 3.960 0.000 0.000 0.269 101 G C 1.058 175.958 174.900 0.001 0.000 0.981 101 G CA 0.708 45.808 45.100 0.001 0.000 0.658 101 G HN 0.650 nan 8.290 nan 0.000 0.539 102 G N 0.172 108.972 108.800 0.001 0.000 3.451 102 G HA2 -0.050 3.910 3.960 0.000 0.000 0.371 102 G HA3 -0.050 3.910 3.960 0.000 0.000 0.371 102 G C 1.735 176.636 174.900 0.001 0.000 0.895 102 G CA 2.424 47.524 45.100 0.001 0.000 0.744 102 G HN 1.755 nan 8.290 nan 0.000 1.227 103 G N -0.593 108.208 108.800 0.001 0.000 2.777 103 G HA2 0.375 4.335 3.960 0.000 0.000 0.211 103 G HA3 0.375 4.335 3.960 0.000 0.000 0.211 103 G C 0.787 175.687 174.900 0.001 0.000 1.149 103 G CA -0.040 45.061 45.100 0.001 0.000 0.785 103 G HN 0.507 nan 8.290 nan 0.000 0.536 104 L N 2.258 123.481 121.223 0.001 0.000 2.477 104 L HA 0.148 4.488 4.340 0.000 0.000 0.272 104 L C 0.850 177.720 176.870 0.000 0.000 1.157 104 L CA -0.293 54.548 54.840 0.001 0.000 0.889 104 L CB 1.062 43.121 42.059 0.001 0.000 1.158 104 L HN 0.079 nan 8.230 nan 0.000 0.473 105 S N 3.764 119.464 115.700 0.000 0.000 2.509 105 S HA 0.296 4.766 4.470 0.000 0.000 0.287 105 S C 0.834 175.434 174.600 0.000 0.000 1.248 105 S CA -0.387 57.813 58.200 0.000 0.000 1.089 105 S CB 0.277 63.477 63.200 0.000 0.000 0.900 105 S HN 0.701 nan 8.310 nan 0.000 0.496 106 A N 0.000 122.820 122.820 0.000 0.000 2.254 106 A HA 0.000 4.320 4.320 0.000 0.000 0.244 106 A CA 0.000 52.037 52.037 0.000 0.000 0.836 106 A CB 0.000 19.000 19.000 0.000 0.000 0.831 106 A HN 0.000 nan 8.150 nan 0.000 0.486