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 3ofy_1_N DATA FIRST_RESID 1 DATA SEQUENCE AKQSMKAREV KRVALADKYF AKRAELKAII SDVNXXXXXR 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 0.000 177.556 177.584 -0.046 0.000 1.274 1 A CA 0.000 52.005 52.037 -0.052 0.000 0.836 1 A CB 0.000 18.978 19.000 -0.037 0.000 0.831 2 K N -0.193 120.186 120.400 -0.035 0.000 5.393 2 K HA -0.227 4.093 4.320 0.000 0.000 0.381 2 K C 0.429 177.013 176.600 -0.027 0.000 1.015 2 K CA 0.859 57.129 56.287 -0.029 0.000 1.190 2 K CB -0.708 31.774 32.500 -0.030 0.000 1.752 2 K HN 0.513 nan 8.250 nan 0.000 0.409 3 Q N 0.747 120.534 119.800 -0.022 0.000 2.173 3 Q HA -0.213 4.127 4.340 0.000 0.000 0.208 3 Q C 1.968 177.958 176.000 -0.017 0.000 0.989 3 Q CA 2.420 58.211 55.803 -0.019 0.000 0.872 3 Q CB -0.052 28.677 28.738 -0.014 0.000 0.909 3 Q HN 0.823 nan 8.270 nan 0.000 0.420 4 S N -1.025 114.666 115.700 -0.016 0.000 2.383 4 S HA -0.191 4.279 4.470 0.000 0.000 0.229 4 S C 1.797 176.387 174.600 -0.017 0.000 1.030 4 S CA 1.347 59.539 58.200 -0.014 0.000 1.002 4 S CB -0.207 62.986 63.200 -0.012 0.000 0.829 4 S HN 0.213 nan 8.310 nan 0.000 0.467 5 M N 1.642 121.229 119.600 -0.022 0.000 2.193 5 M HA 0.128 4.608 4.480 0.000 0.000 0.265 5 M C 2.362 178.644 176.300 -0.030 0.000 1.071 5 M CA 1.371 56.656 55.300 -0.027 0.000 1.140 5 M CB -1.088 31.493 32.600 -0.033 0.000 1.369 5 M HN 0.432 nan 8.290 nan 0.000 0.423 6 K N 0.293 120.673 120.400 -0.034 0.000 2.280 6 K HA -0.102 4.218 4.320 0.000 0.000 0.202 6 K C 1.783 178.368 176.600 -0.025 0.000 1.047 6 K CA 1.178 57.444 56.287 -0.036 0.000 0.942 6 K CB 0.119 32.598 32.500 -0.036 0.000 0.739 6 K HN 0.223 nan 8.250 nan 0.000 0.457 7 A N 1.633 124.442 122.820 -0.019 0.000 1.845 7 A HA -0.172 4.148 4.320 0.000 0.000 0.215 7 A C 2.134 179.711 177.584 -0.011 0.000 1.195 7 A CA 1.359 53.389 52.037 -0.012 0.000 0.616 7 A CB -0.656 18.338 19.000 -0.009 0.000 0.832 7 A HN 0.322 nan 8.150 nan 0.000 0.443 8 R N 0.066 120.558 120.500 -0.012 0.000 2.139 8 R HA -0.186 4.154 4.340 0.000 0.000 0.243 8 R C 1.760 178.052 176.300 -0.013 0.000 1.145 8 R CA 1.897 57.991 56.100 -0.011 0.000 0.976 8 R CB -0.247 30.045 30.300 -0.013 0.000 0.866 8 R HN 0.742 nan 8.270 nan 0.000 0.449 9 E N -0.594 119.594 120.200 -0.019 0.000 2.299 9 E HA -0.063 4.287 4.350 0.000 0.000 0.193 9 E C 1.938 178.527 176.600 -0.017 0.000 0.998 9 E CA 0.610 56.996 56.400 -0.023 0.000 0.851 9 E CB 0.238 29.915 29.700 -0.038 0.000 0.795 9 E HN 0.138 nan 8.360 nan 0.000 0.492 10 V N 2.057 121.964 119.914 -0.012 0.000 2.427 10 V HA -0.241 3.879 4.120 0.000 0.000 0.248 10 V C 2.368 178.466 176.094 0.007 0.000 1.051 10 V CA 1.710 64.007 62.300 -0.004 0.000 1.048 10 V CB -0.349 31.472 31.823 -0.003 0.000 0.666 10 V HN 0.178 nan 8.190 nan 0.000 0.456 11 K N -0.117 120.288 120.400 0.008 0.000 2.288 11 K HA -0.115 4.205 4.320 0.000 0.000 0.201 11 K C 2.296 178.909 176.600 0.022 0.000 1.048 11 K CA 0.913 57.211 56.287 0.019 0.000 0.956 11 K CB 0.002 32.511 32.500 0.015 0.000 0.746 11 K HN 0.370 nan 8.250 nan 0.000 0.461 12 R N -0.193 120.314 120.500 0.010 0.000 2.073 12 R HA -0.036 4.304 4.340 0.000 0.000 0.229 12 R C 1.990 178.304 176.300 0.022 0.000 1.120 12 R CA 1.228 57.334 56.100 0.010 0.000 0.967 12 R CB 0.054 30.351 30.300 -0.006 0.000 0.862 12 R HN 0.024 nan 8.270 nan 0.000 0.436 13 V N 0.358 120.280 119.914 0.013 0.000 3.406 13 V HA 0.024 4.144 4.120 0.000 0.000 0.263 13 V C 1.935 178.056 176.094 0.045 0.000 1.172 13 V CA 1.184 63.493 62.300 0.014 0.000 1.140 13 V CB 0.231 32.052 31.823 -0.003 0.000 0.784 13 V HN 0.320 nan 8.190 nan 0.000 0.467 14 A N 0.000 122.852 122.820 0.053 0.000 2.016 14 A HA 0.105 4.425 4.320 0.000 0.000 0.217 14 A C 1.779 179.435 177.584 0.120 0.000 1.162 14 A CA 0.921 53.001 52.037 0.071 0.000 0.662 14 A CB -0.231 18.803 19.000 0.056 0.000 0.812 14 A HN 0.514 nan 8.150 nan 0.000 0.450 15 L N -0.598 120.708 121.223 0.138 0.000 2.728 15 L HA 0.242 4.582 4.340 0.000 0.000 0.235 15 L C 1.345 178.424 176.870 0.347 0.000 1.197 15 L CA 0.219 55.191 54.840 0.219 0.000 0.992 15 L CB 0.117 42.228 42.059 0.087 0.000 1.263 15 L HN 0.348 nan 8.230 nan 0.000 0.484 16 A N -0.149 122.841 122.820 0.283 0.000 2.610 16 A HA 0.165 4.485 4.320 0.000 0.000 0.286 16 A C 0.779 178.547 177.584 0.306 0.000 1.306 16 A CA -0.037 52.192 52.037 0.319 0.000 0.942 16 A CB -0.234 18.772 19.000 0.011 0.000 1.112 16 A HN 0.502 nan 8.150 nan 0.000 0.527 17 D N -1.739 118.848 120.400 0.311 0.000 1.847 17 D HA -0.065 4.575 4.640 0.000 0.000 0.433 17 D C 1.078 177.473 176.300 0.158 0.000 1.046 17 D CA 0.042 54.166 54.000 0.207 0.000 1.009 17 D CB -0.582 40.292 40.800 0.123 0.000 1.834 17 D HN 0.253 nan 8.370 nan 0.000 0.542 18 K N -0.249 120.248 120.400 0.161 0.000 2.360 18 K HA -0.033 4.287 4.320 0.000 0.000 0.201 18 K C 0.956 177.491 176.600 -0.109 0.000 1.046 18 K CA 1.223 57.535 56.287 0.041 0.000 0.945 18 K CB 0.160 32.705 32.500 0.075 0.000 0.750 18 K HN 0.252 nan 8.250 nan 0.000 0.464 19 Y N -1.797 118.492 120.300 -0.019 0.000 2.736 19 Y HA 0.156 4.706 4.550 0.000 0.000 0.272 19 Y C 0.859 176.628 175.900 -0.219 0.000 1.118 19 Y CA -0.334 57.664 58.100 -0.170 0.000 1.248 19 Y CB 0.259 38.527 38.460 -0.319 0.000 1.437 19 Y HN -0.154 nan 8.280 nan 0.000 0.481 20 F N 0.856 120.910 119.950 0.174 0.000 2.811 20 F HA 0.320 4.847 4.527 0.000 0.000 0.292 20 F C 1.436 177.271 175.800 0.059 0.000 1.240 20 F CA -0.053 58.005 58.000 0.096 0.000 1.422 20 F CB -0.795 38.250 39.000 0.076 0.000 1.045 20 F HN 0.042 nan 8.300 nan 0.000 0.512 21 A N 0.989 123.891 122.820 0.137 0.000 2.773 21 A HA -0.014 4.306 4.320 0.000 0.000 0.185 21 A C 2.077 179.706 177.584 0.075 0.000 1.559 21 A CA 0.686 52.773 52.037 0.085 0.000 0.663 21 A CB -0.123 18.893 19.000 0.028 0.000 1.098 21 A HN 0.349 nan 8.150 nan 0.000 0.495 22 K N -0.601 119.822 120.400 0.038 0.000 2.361 22 K HA 0.093 4.413 4.320 0.000 0.000 0.196 22 K C 1.926 178.545 176.600 0.032 0.000 1.039 22 K CA 0.250 56.558 56.287 0.034 0.000 1.001 22 K CB 0.042 32.552 32.500 0.016 0.000 0.795 22 K HN 0.319 nan 8.250 nan 0.000 0.495 23 R N 0.266 120.775 120.500 0.015 0.000 2.307 23 R HA 0.056 4.396 4.340 0.000 0.000 0.199 23 R C 1.702 178.012 176.300 0.016 0.000 1.000 23 R CA 0.529 56.627 56.100 -0.004 0.000 1.023 23 R CB 0.059 30.331 30.300 -0.046 0.000 0.908 23 R HN 0.081 nan 8.270 nan 0.000 0.473 24 A N 1.621 124.493 122.820 0.088 0.000 2.206 24 A HA -0.101 4.219 4.320 0.000 0.000 0.211 24 A C 1.099 178.782 177.584 0.164 0.000 1.158 24 A CA 0.961 53.132 52.037 0.223 0.000 0.761 24 A CB 0.057 19.315 19.000 0.429 0.000 0.801 24 A HN 0.381 nan 8.150 nan 0.000 0.473 25 E N -2.077 118.182 120.200 0.098 0.000 2.744 25 E HA 0.196 4.546 4.350 0.000 0.000 0.210 25 E C 0.972 177.604 176.600 0.053 0.000 0.950 25 E CA -0.143 56.303 56.400 0.076 0.000 1.282 25 E CB -0.907 28.834 29.700 0.069 0.000 1.123 25 E HN 0.245 nan 8.360 nan 0.000 0.544 26 L N 1.133 122.382 121.223 0.043 0.000 2.072 26 L HA -0.003 4.337 4.340 0.000 0.000 0.205 26 L C 1.578 178.468 176.870 0.033 0.000 1.079 26 L CA 1.792 56.649 54.840 0.029 0.000 0.752 26 L CB 0.134 42.201 42.059 0.013 0.000 0.906 26 L HN 0.131 nan 8.230 nan 0.000 0.436 27 K N -0.178 120.244 120.400 0.037 0.000 2.487 27 K HA 0.160 4.480 4.320 0.000 0.000 0.192 27 K C 1.456 178.090 176.600 0.056 0.000 1.027 27 K CA 0.932 57.247 56.287 0.046 0.000 1.054 27 K CB -0.418 32.107 32.500 0.041 0.000 0.824 27 K HN 0.206 nan 8.250 nan 0.000 0.510 28 A N 1.787 124.641 122.820 0.056 0.000 1.855 28 A HA 0.026 4.346 4.320 0.000 0.000 0.215 28 A C 2.107 179.722 177.584 0.051 0.000 1.191 28 A CA 1.316 53.387 52.037 0.057 0.000 0.613 28 A CB -0.675 18.361 19.000 0.059 0.000 0.829 28 A HN 0.314 nan 8.150 nan 0.000 0.442 29 I N 0.299 120.898 120.570 0.048 0.000 2.850 29 I HA -0.141 4.029 4.170 0.000 0.000 0.266 29 I C 0.694 176.845 176.117 0.057 0.000 1.257 29 I CA 0.597 61.925 61.300 0.046 0.000 1.465 29 I CB -0.194 37.831 38.000 0.041 0.000 1.091 29 I HN 0.229 nan 8.210 nan 0.000 0.467 30 I N -0.674 119.936 120.570 0.067 0.000 3.891 30 I HA 0.111 4.281 4.170 0.000 0.000 0.331 30 I C 1.281 177.450 176.117 0.086 0.000 1.406 30 I CA 0.626 61.982 61.300 0.093 0.000 1.139 30 I CB -0.412 37.652 38.000 0.107 0.000 1.056 30 I HN -0.001 nan 8.210 nan 0.000 0.399 31 S N -0.052 115.686 115.700 0.063 0.000 2.631 31 S HA 0.068 4.538 4.470 0.000 0.000 0.246 31 S C 0.516 175.140 174.600 0.040 0.000 1.068 31 S CA -0.363 57.869 58.200 0.054 0.000 0.995 31 S CB 0.925 64.158 63.200 0.054 0.000 0.944 31 S HN 0.556 nan 8.310 nan 0.000 0.529 32 D N 0.827 121.250 120.400 0.038 0.000 2.478 32 D HA 0.249 4.889 4.640 0.000 0.000 0.263 32 D C -0.022 176.292 176.300 0.022 0.000 1.153 32 D CA -0.686 53.331 54.000 0.028 0.000 1.038 32 D CB 0.364 41.181 40.800 0.029 0.000 1.120 32 D HN -0.110 nan 8.370 nan 0.000 0.564 33 V N 1.844 121.768 119.914 0.016 0.000 2.242 33 V HA 0.210 4.330 4.120 0.000 0.000 0.242 33 V C 0.171 176.273 176.094 0.012 0.000 1.240 33 V CA 0.142 62.448 62.300 0.010 0.000 1.211 33 V CB -2.042 29.785 31.823 0.006 0.000 1.338 33 V HN 0.606 nan 8.190 nan 0.000 0.499 41 W N 0.962 122.267 121.300 0.007 0.000 4.179 41 W HA 0.099 4.759 4.660 0.000 0.000 0.279 41 W C 0.449 176.971 176.519 0.006 0.000 1.268 41 W CA -0.392 56.956 57.345 0.006 0.000 1.284 41 W CB 1.336 30.799 29.460 0.005 0.000 1.216 41 W HN 0.757 nan 8.180 nan 0.000 0.509 42 N N 2.743 121.704 118.700 0.434 0.000 2.000 42 N HA -0.204 4.536 4.740 0.000 0.000 0.198 42 N C 1.756 177.491 175.510 0.375 0.000 1.057 42 N CA 3.155 56.399 53.050 0.324 0.000 0.858 42 N CB -0.240 38.353 38.487 0.178 0.000 1.057 42 N HN 0.469 nan 8.380 nan 0.000 0.423 43 A N -0.589 122.537 122.820 0.510 0.000 2.259 43 A HA 0.049 4.369 4.320 0.000 0.000 0.212 43 A C 2.108 179.730 177.584 0.063 0.000 1.178 43 A CA 1.075 53.219 52.037 0.179 0.000 0.734 43 A CB -0.416 18.610 19.000 0.043 0.000 0.774 43 A HN 0.250 nan 8.150 nan 0.000 0.481 44 V N -0.610 119.375 119.914 0.120 0.000 2.492 44 V HA -0.026 4.094 4.120 0.000 0.000 0.241 44 V C 1.582 177.712 176.094 0.060 0.000 1.041 44 V CA 0.902 63.230 62.300 0.047 0.000 1.057 44 V CB -0.490 31.373 31.823 0.067 0.000 0.711 44 V HN 0.547 nan 8.190 nan 0.000 0.468 45 L N 1.317 122.596 121.223 0.094 0.000 2.930 45 L HA 0.124 4.464 4.340 0.000 0.000 0.250 45 L C 1.435 178.338 176.870 0.054 0.000 1.320 45 L CA 0.327 55.209 54.840 0.069 0.000 1.163 45 L CB -0.575 41.530 42.059 0.077 0.000 1.542 45 L HN 0.301 nan 8.230 nan 0.000 0.428 46 K N -0.457 119.970 120.400 0.044 0.000 2.436 46 K HA 0.131 4.451 4.320 0.000 0.000 0.198 46 K C 1.590 178.201 176.600 0.018 0.000 1.174 46 K CA 0.100 56.407 56.287 0.033 0.000 0.951 46 K CB 0.218 32.741 32.500 0.037 0.000 1.040 46 K HN 0.188 nan 8.250 nan 0.000 0.536 47 L N 2.306 123.536 121.223 0.012 0.000 2.291 47 L HA -0.029 4.311 4.340 0.000 0.000 0.214 47 L C 2.329 179.200 176.870 0.002 0.000 1.120 47 L CA 1.463 56.305 54.840 0.004 0.000 0.799 47 L CB -0.251 41.805 42.059 -0.005 0.000 0.925 47 L HN 0.064 nan 8.230 nan 0.000 0.446 48 Q N -0.375 119.427 119.800 0.002 0.000 2.376 48 Q HA -0.151 4.189 4.340 0.000 0.000 0.211 48 Q C 0.637 176.624 176.000 -0.023 0.000 0.986 48 Q CA 1.711 57.507 55.803 -0.012 0.000 0.886 48 Q CB -0.464 28.278 28.738 0.006 0.000 0.927 48 Q HN 0.444 nan 8.270 nan 0.000 0.457 49 T N 0.912 115.461 114.554 -0.008 0.000 3.591 49 T HA 0.245 4.595 4.350 0.000 0.000 0.232 49 T C 0.829 175.520 174.700 -0.015 0.000 1.116 49 T CA -0.178 61.914 62.100 -0.014 0.000 1.063 49 T CB -0.114 68.753 68.868 -0.001 0.000 1.227 49 T HN 0.214 nan 8.240 nan 0.000 0.685 50 L N 0.990 122.203 121.223 -0.018 0.000 2.121 50 L HA 0.209 4.549 4.340 0.000 0.000 0.200 50 L C -0.421 176.435 176.870 -0.024 0.000 1.077 50 L CA 0.249 55.101 54.840 0.020 0.000 0.766 50 L CB -1.016 41.113 42.059 0.117 0.000 0.931 50 L HN 0.357 nan 8.230 nan 0.000 0.452 51 P HA 0.240 nan 4.420 nan 0.000 0.332 51 P C -0.738 176.462 177.300 -0.167 0.000 1.298 51 P CA -0.217 62.723 63.100 -0.266 0.000 0.755 51 P CB 1.101 32.336 31.700 -0.776 0.000 1.465 52 R N -0.942 119.465 120.500 -0.156 0.000 2.485 52 R HA 0.274 4.614 4.340 0.000 0.000 0.235 52 R C -0.920 175.340 176.300 -0.067 0.000 1.306 52 R CA 0.096 56.146 56.100 -0.083 0.000 1.397 52 R CB -1.098 29.172 30.300 -0.050 0.000 1.416 52 R HN 0.339 nan 8.270 nan 0.000 0.781 53 D N -1.187 119.166 120.400 -0.079 0.000 3.007 53 D HA -0.002 4.638 4.640 0.000 0.000 0.345 53 D C -1.134 175.160 176.300 -0.010 0.000 1.445 53 D CA 0.306 54.283 54.000 -0.038 0.000 0.940 53 D CB 0.416 41.194 40.800 -0.036 0.000 1.707 53 D HN 0.185 nan 8.370 nan 0.000 0.377 54 S N 0.221 115.925 115.700 0.007 0.000 2.566 54 S HA 0.760 5.230 4.470 0.000 0.000 0.324 54 S C -0.339 174.495 174.600 0.390 0.000 1.081 54 S CA -0.551 57.780 58.200 0.218 0.000 1.105 54 S CB 2.160 65.464 63.200 0.173 0.000 0.981 54 S HN -0.005 nan 8.310 nan 0.000 0.464 55 S N 3.296 119.090 115.700 0.156 0.000 2.605 55 S HA 0.356 4.826 4.470 0.000 0.000 0.324 55 S C -2.891 171.610 174.600 -0.164 0.000 0.978 55 S CA -0.878 57.328 58.200 0.009 0.000 0.864 55 S CB 1.366 64.617 63.200 0.085 0.000 1.095 55 S HN 0.483 nan 8.310 nan 0.000 0.460 56 P HA 0.127 nan 4.420 nan 0.000 0.274 56 P C 0.393 177.633 177.300 -0.100 0.000 1.370 56 P CA 0.369 63.340 63.100 -0.214 0.000 0.760 56 P CB -0.144 31.409 31.700 -0.245 0.000 1.308 57 S N -0.394 115.267 115.700 -0.066 0.000 2.882 57 S HA 0.055 4.525 4.470 0.000 0.000 0.258 57 S C 1.397 175.985 174.600 -0.020 0.000 1.081 57 S CA -0.402 57.781 58.200 -0.029 0.000 0.886 57 S CB 0.059 63.252 63.200 -0.012 0.000 0.855 57 S HN 0.296 nan 8.310 nan 0.000 0.467 58 R N 1.912 122.401 120.500 -0.018 0.000 2.547 58 R HA 0.311 4.651 4.340 0.000 0.000 0.258 58 R C 0.213 176.501 176.300 -0.020 0.000 1.115 58 R CA 0.057 56.150 56.100 -0.011 0.000 1.152 58 R CB -0.167 30.133 30.300 -0.001 0.000 1.221 58 R HN 0.344 nan 8.270 nan 0.000 0.539 59 Q N -0.093 119.689 119.800 -0.031 0.000 3.304 59 Q HA 0.605 4.945 4.340 0.000 0.000 0.269 59 Q C -0.548 175.425 176.000 -0.046 0.000 1.025 59 Q CA -1.052 54.728 55.803 -0.038 0.000 0.836 59 Q CB 1.608 30.319 28.738 -0.045 0.000 1.831 59 Q HN 0.182 nan 8.270 nan 0.000 0.455 60 R N -1.409 119.053 120.500 -0.064 0.000 3.616 60 R HA 0.100 4.440 4.340 0.000 0.000 0.259 60 R C -0.794 175.422 176.300 -0.140 0.000 0.945 60 R CA 0.315 56.359 56.100 -0.093 0.000 0.783 60 R CB 0.053 30.288 30.300 -0.109 0.000 1.716 60 R HN 0.731 nan 8.270 nan 0.000 0.411 61 N N -0.436 118.094 118.700 -0.283 0.000 2.909 61 N HA 0.321 5.061 4.740 0.000 0.000 0.243 61 N C -0.817 174.391 175.510 -0.504 0.000 1.018 61 N CA -0.036 52.773 53.050 -0.401 0.000 1.068 61 N CB -0.071 38.085 38.487 -0.553 0.000 1.651 61 N HN 0.567 nan 8.380 nan 0.000 0.509 62 R N -1.148 118.876 120.500 -0.793 0.000 3.787 62 R HA -0.182 4.158 4.340 0.000 0.000 0.522 62 R C -0.899 175.227 176.300 -0.291 0.000 0.298 62 R CA 0.307 56.126 56.100 -0.469 0.000 1.623 62 R CB -1.489 28.658 30.300 -0.255 0.000 1.117 62 R HN 0.494 nan 8.270 nan 0.000 0.540 63 C N 1.971 121.194 119.300 -0.127 0.000 2.677 63 C HA 0.082 4.542 4.460 0.000 0.000 0.398 63 C C 1.748 176.733 174.990 -0.007 0.000 1.378 63 C CA 0.138 59.152 59.018 -0.007 0.000 1.543 63 C CB -0.810 26.929 27.740 -0.002 0.000 2.356 63 C HN 0.589 nan 8.230 nan 0.000 0.609 64 R N 2.543 123.066 120.500 0.037 0.000 2.323 64 R HA -0.041 4.299 4.340 0.000 0.000 0.198 64 R C 1.744 178.062 176.300 0.029 0.000 0.988 64 R CA 0.621 56.739 56.100 0.030 0.000 1.041 64 R CB 0.011 30.348 30.300 0.062 0.000 0.926 64 R HN 0.740 nan 8.270 nan 0.000 0.476 65 Q N -1.231 118.586 119.800 0.029 0.000 2.422 65 Q HA 0.023 4.363 4.340 0.000 0.000 0.255 65 Q C 1.554 177.559 176.000 0.007 0.000 0.864 65 Q CA 1.138 56.955 55.803 0.022 0.000 0.968 65 Q CB 0.822 29.578 28.738 0.031 0.000 1.130 65 Q HN 0.280 nan 8.270 nan 0.000 0.556 66 T N -4.710 109.845 114.554 0.000 0.000 3.234 66 T HA 0.463 4.813 4.350 0.000 0.000 0.235 66 T C 1.218 175.904 174.700 -0.024 0.000 0.971 66 T CA 0.556 62.649 62.100 -0.011 0.000 1.292 66 T CB 0.397 69.257 68.868 -0.014 0.000 0.994 66 T HN 0.282 nan 8.240 nan 0.000 0.412 67 G N 1.293 110.071 108.800 -0.037 0.000 2.363 67 G HA2 -0.012 3.948 3.960 0.000 0.000 0.213 67 G HA3 -0.012 3.948 3.960 0.000 0.000 0.213 67 G C -0.074 174.776 174.900 -0.083 0.000 1.028 67 G CA -0.229 44.837 45.100 -0.056 0.000 0.822 67 G HN 0.687 nan 8.290 nan 0.000 0.536 68 R N 1.059 121.507 120.500 -0.087 0.000 2.590 68 R HA 0.402 4.742 4.340 0.000 0.000 0.274 68 R C -0.570 175.618 176.300 -0.186 0.000 1.061 68 R CA -0.524 55.501 56.100 -0.126 0.000 1.081 68 R CB 1.027 31.272 30.300 -0.092 0.000 0.984 68 R HN 0.074 nan 8.270 nan 0.000 0.448 69 P HA -0.108 nan 4.420 nan 0.000 0.208 69 P C -0.365 176.782 177.300 -0.256 0.000 1.200 69 P CA 1.406 64.320 63.100 -0.310 0.000 0.924 69 P CB -0.050 31.368 31.700 -0.470 0.000 0.774 70 H N -3.822 115.232 119.070 -0.027 0.000 2.960 70 H HA 0.654 5.210 4.556 0.000 0.000 0.302 70 H C 0.520 175.893 175.328 0.076 0.000 1.515 70 H CA -0.785 55.274 56.048 0.018 0.000 1.431 70 H CB -0.423 29.353 29.762 0.024 0.000 1.890 70 H HN 0.347 nan 8.280 nan 0.000 0.762 71 G N -0.117 108.894 108.800 0.350 0.000 2.370 71 G HA2 -0.124 3.836 3.960 0.000 0.000 0.295 71 G HA3 -0.124 3.836 3.960 0.000 0.000 0.295 71 G C -0.639 174.418 174.900 0.262 0.000 1.045 71 G CA 0.592 45.838 45.100 0.244 0.000 1.199 71 G HN 0.861 nan 8.290 nan 0.000 0.513 72 F N -0.495 119.484 119.950 0.049 0.000 2.692 72 F HA 0.887 5.414 4.527 0.000 0.000 0.320 72 F C -1.246 174.584 175.800 0.050 0.000 1.123 72 F CA -2.806 55.213 58.000 0.033 0.000 0.961 72 F CB 1.137 40.157 39.000 0.033 0.000 1.383 72 F HN 0.144 nan 8.300 nan 0.000 0.483 73 L N 2.629 123.297 121.223 -0.924 0.000 2.386 73 L HA 0.576 4.916 4.340 0.000 0.000 0.271 73 L C 0.865 177.127 176.870 -1.013 0.000 0.993 73 L CA -0.873 53.475 54.840 -0.820 0.000 0.819 73 L CB 2.267 44.220 42.059 -0.177 0.000 1.294 73 L HN 0.733 nan 8.230 nan 0.000 0.414 74 R N 0.715 120.776 120.500 -0.732 0.000 2.120 74 R HA -0.143 4.197 4.340 0.000 0.000 0.234 74 R C 1.617 177.853 176.300 -0.107 0.000 1.123 74 R CA 1.045 56.973 56.100 -0.287 0.000 0.975 74 R CB -0.067 30.180 30.300 -0.090 0.000 0.866 74 R HN 0.392 nan 8.270 nan 0.000 0.446 75 K N -0.250 120.089 120.400 -0.102 0.000 2.360 75 K HA -0.094 4.226 4.320 0.000 0.000 0.201 75 K C 0.707 177.110 176.600 -0.328 0.000 1.046 75 K CA 1.328 57.509 56.287 -0.176 0.000 0.945 75 K CB 0.160 32.547 32.500 -0.187 0.000 0.750 75 K HN 0.077 nan 8.250 nan 0.000 0.464 76 F N -2.736 117.166 119.950 -0.080 0.000 2.549 76 F HA 0.294 4.821 4.527 0.000 0.000 0.275 76 F C 1.536 177.357 175.800 0.035 0.000 0.990 76 F CA 0.350 58.337 58.000 -0.022 0.000 1.274 76 F CB 0.558 39.543 39.000 -0.025 0.000 1.064 76 F HN 0.051 nan 8.300 nan 0.000 0.715 77 G N 0.789 109.758 108.800 0.281 0.000 2.159 77 G HA2 -0.187 3.773 3.960 0.000 0.000 0.227 77 G HA3 -0.187 3.773 3.960 0.000 0.000 0.227 77 G C -0.330 174.828 174.900 0.430 0.000 0.986 77 G CA 0.090 45.423 45.100 0.389 0.000 0.651 77 G HN 0.180 nan 8.290 nan 0.000 0.523 78 L N -0.058 121.395 121.223 0.383 0.000 2.171 78 L HA 0.889 5.229 4.340 0.000 0.000 0.253 78 L C 0.670 177.701 176.870 0.269 0.000 1.054 78 L CA -0.944 54.056 54.840 0.267 0.000 0.927 78 L CB 1.117 43.257 42.059 0.136 0.000 1.513 78 L HN 0.043 nan 8.230 nan 0.000 0.471 79 S N -0.576 115.207 115.700 0.139 0.000 2.654 79 S HA 0.349 4.820 4.470 0.000 0.000 0.283 79 S C 0.975 175.571 174.600 -0.007 0.000 1.180 79 S CA -0.720 57.540 58.200 0.101 0.000 1.021 79 S CB 1.542 64.784 63.200 0.068 0.000 1.018 79 S HN 0.658 nan 8.310 nan 0.000 0.532 80 R N 1.054 121.537 120.500 -0.028 0.000 2.091 80 R HA -0.162 4.178 4.340 0.000 0.000 0.238 80 R C 1.449 177.700 176.300 -0.082 0.000 1.136 80 R CA 1.995 58.038 56.100 -0.095 0.000 0.959 80 R CB -1.138 29.121 30.300 -0.070 0.000 0.856 80 R HN 0.636 nan 8.270 nan 0.000 0.437 81 I N -0.094 120.452 120.570 -0.040 0.000 2.850 81 I HA -0.042 4.128 4.170 0.000 0.000 0.266 81 I C 1.693 177.789 176.117 -0.036 0.000 1.257 81 I CA 1.106 62.386 61.300 -0.034 0.000 1.465 81 I CB -0.295 37.695 38.000 -0.016 0.000 1.091 81 I HN -0.004 nan 8.210 nan 0.000 0.467 82 K N 0.420 120.796 120.400 -0.039 0.000 2.354 82 K HA 0.311 4.631 4.320 0.000 0.000 0.194 82 K C 1.995 178.557 176.600 -0.063 0.000 1.045 82 K CA 0.426 56.694 56.287 -0.031 0.000 1.026 82 K CB 0.372 32.871 32.500 -0.001 0.000 0.866 82 K HN 0.314 nan 8.250 nan 0.000 0.530 83 V N 1.035 120.866 119.914 -0.138 0.000 2.302 83 V HA -0.108 4.012 4.120 0.000 0.000 0.243 83 V C 2.555 178.542 176.094 -0.178 0.000 1.036 83 V CA 1.508 63.651 62.300 -0.262 0.000 1.020 83 V CB -0.406 31.098 31.823 -0.532 0.000 0.657 83 V HN 0.262 nan 8.190 nan 0.000 0.453 84 R N 0.573 120.988 120.500 -0.141 0.000 2.080 84 R HA -0.249 4.091 4.340 0.000 0.000 0.236 84 R C 2.311 178.578 176.300 -0.055 0.000 1.137 84 R CA 2.287 58.332 56.100 -0.091 0.000 0.943 84 R CB -0.432 29.823 30.300 -0.075 0.000 0.846 84 R HN 0.581 nan 8.270 nan 0.000 0.431 85 E N -0.978 119.195 120.200 -0.045 0.000 2.396 85 E HA -0.191 4.159 4.350 0.000 0.000 0.200 85 E C 1.114 177.706 176.600 -0.014 0.000 1.023 85 E CA 0.999 57.385 56.400 -0.025 0.000 0.857 85 E CB 0.095 29.783 29.700 -0.019 0.000 0.775 85 E HN 0.553 nan 8.360 nan 0.000 0.525 86 A N -0.020 122.790 122.820 -0.017 0.000 1.999 86 A HA 0.364 4.684 4.320 0.000 0.000 0.200 86 A C 2.136 179.734 177.584 0.022 0.000 1.363 86 A CA 0.567 52.610 52.037 0.010 0.000 0.844 86 A CB -0.175 18.842 19.000 0.027 0.000 0.954 86 A HN 0.261 nan 8.150 nan 0.000 0.481 87 A N -0.761 122.063 122.820 0.008 0.000 2.015 87 A HA 0.019 4.339 4.320 0.000 0.000 0.219 87 A C 1.771 179.364 177.584 0.015 0.000 1.163 87 A CA 1.355 53.410 52.037 0.030 0.000 0.646 87 A CB -0.454 18.553 19.000 0.012 0.000 0.806 87 A HN 0.353 nan 8.150 nan 0.000 0.448 88 M N 0.128 119.727 119.600 -0.003 0.000 2.691 88 M HA 0.035 4.515 4.480 0.000 0.000 0.227 88 M C 0.418 176.720 176.300 0.003 0.000 1.120 88 M CA 0.722 56.020 55.300 -0.004 0.000 1.034 88 M CB -0.773 31.819 32.600 -0.014 0.000 1.675 88 M HN 0.567 nan 8.290 nan 0.000 0.514 89 R N -1.971 118.535 120.500 0.011 0.000 2.522 89 R HA 0.377 4.717 4.340 0.000 0.000 0.418 89 R C 0.766 177.078 176.300 0.019 0.000 0.973 89 R CA 0.200 56.307 56.100 0.012 0.000 1.096 89 R CB -0.715 29.591 30.300 0.010 0.000 1.449 89 R HN 0.220 nan 8.270 nan 0.000 0.622 90 G N 1.376 110.191 108.800 0.024 0.000 2.233 90 G HA2 -0.315 3.645 3.960 0.000 0.000 0.270 90 G HA3 -0.315 3.645 3.960 0.000 0.000 0.270 90 G C 0.713 175.634 174.900 0.035 0.000 1.011 90 G CA 0.811 45.928 45.100 0.028 0.000 0.762 90 G HN 0.469 nan 8.290 nan 0.000 0.511 91 E N -0.744 119.480 120.200 0.041 0.000 2.371 91 E HA 0.108 4.458 4.350 0.000 0.000 0.194 91 E C 1.306 177.948 176.600 0.071 0.000 1.012 91 E CA 0.594 57.023 56.400 0.048 0.000 0.860 91 E CB 0.389 30.116 29.700 0.045 0.000 0.811 91 E HN 0.713 nan 8.360 nan 0.000 0.502 92 I N 2.383 123.009 120.570 0.092 0.000 2.406 92 I HA 0.236 4.406 4.170 0.000 0.000 0.290 92 I C -2.454 173.712 176.117 0.082 0.000 0.999 92 I CA -2.575 58.801 61.300 0.126 0.000 1.124 92 I CB 1.630 39.797 38.000 0.277 0.000 1.289 92 I HN -0.338 nan 8.210 nan 0.000 0.441 93 P HA 0.124 nan 4.420 nan 0.000 0.262 93 P C 0.849 178.166 177.300 0.028 0.000 1.199 93 P CA 0.761 63.875 63.100 0.022 0.000 0.763 93 P CB 0.710 32.408 31.700 -0.003 0.000 0.790 94 G N 3.929 112.749 108.800 0.033 0.000 4.766 94 G HA2 -0.359 3.601 3.960 0.000 0.000 0.314 94 G HA3 -0.359 3.601 3.960 0.000 0.000 0.314 94 G C 0.175 175.109 174.900 0.057 0.000 1.427 94 G CA 0.023 45.147 45.100 0.040 0.000 1.024 94 G HN 0.695 nan 8.290 nan 0.000 0.754 95 L N 2.154 123.423 121.223 0.077 0.000 4.812 95 L HA -0.063 4.277 4.340 0.000 0.000 0.466 95 L C 1.600 178.512 176.870 0.069 0.000 1.205 95 L CA 1.748 56.651 54.840 0.105 0.000 0.681 95 L CB -0.712 41.460 42.059 0.188 0.000 1.179 95 L HN 0.909 nan 8.230 nan 0.000 0.647 96 K N 3.435 123.865 120.400 0.049 0.000 2.842 96 K HA 0.401 4.722 4.320 0.000 0.000 0.310 96 K C -0.086 176.512 176.600 -0.004 0.000 0.992 96 K CA -0.405 55.896 56.287 0.024 0.000 1.207 96 K CB 0.404 32.919 32.500 0.025 0.000 1.478 96 K HN 0.420 nan 8.250 nan 0.000 0.601 97 K N -0.373 120.013 120.400 -0.024 0.000 2.106 97 K HA 0.520 4.840 4.320 0.000 0.000 0.246 97 K C -0.202 176.336 176.600 -0.104 0.000 0.987 97 K CA -0.859 55.389 56.287 -0.064 0.000 0.904 97 K CB 1.615 34.082 32.500 -0.055 0.000 1.071 97 K HN 0.683 nan 8.250 nan 0.000 0.453 98 A N 0.279 122.987 122.820 -0.187 0.000 2.242 98 A HA 0.512 4.832 4.320 0.000 0.000 0.304 98 A C -0.015 177.441 177.584 -0.213 0.000 1.100 98 A CA -0.323 51.518 52.037 -0.327 0.000 0.860 98 A CB 0.807 19.466 19.000 -0.569 0.000 1.168 98 A HN 0.585 nan 8.150 nan 0.000 0.503 99 S N -1.157 114.414 115.700 -0.215 0.000 2.833 99 S HA 0.154 4.624 4.470 0.000 0.000 0.214 99 S C -0.828 173.814 174.600 0.070 0.000 0.767 99 S CA -0.113 58.055 58.200 -0.054 0.000 1.230 99 S CB -0.537 62.672 63.200 0.015 0.000 1.344 99 S HN 0.928 nan 8.310 nan 0.000 0.541 100 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 29.461 29.460 0.002 0.000 1.126 100 W HN 0.000 nan 8.180 nan 0.000 0.535