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 3kav_1_B DATA FIRST_RESID 31 DATA SEQUENCE QAPEERCRLA AQACIRACER YLALCTESSR EQRQHAGDCA DLCRLAALLX DATA SEQUENCE ERRSPWAPAA CELAARYALA CAERCDGDEP LERECAGACR RFVEACRP 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 31 Q HA 0.000 nan 4.340 nan 0.000 0.214 31 Q C 0.000 176.005 176.000 0.008 0.000 1.003 31 Q CA 0.000 55.809 55.803 0.009 0.000 1.022 31 Q CB 0.000 28.745 28.738 0.012 0.000 1.108 32 A N 3.544 126.370 122.820 0.009 0.000 2.425 32 A HA 0.678 4.997 4.320 -0.003 0.000 0.242 32 A C -0.678 176.911 177.584 0.008 0.000 1.077 32 A CA -0.379 51.663 52.037 0.007 0.000 0.781 32 A CB 0.155 19.159 19.000 0.008 0.000 1.020 32 A HN 0.711 nan 8.150 nan 0.000 0.494 33 P HA -0.214 nan 4.420 nan 0.000 0.218 33 P C 0.986 178.290 177.300 0.007 0.000 1.146 33 P CA 1.425 64.525 63.100 0.001 0.000 0.813 33 P CB 0.215 31.911 31.700 -0.007 0.000 0.778 34 E N 0.927 121.134 120.200 0.012 0.000 2.208 34 E HA -0.150 4.198 4.350 -0.003 0.000 0.193 34 E C 1.717 178.336 176.600 0.033 0.000 0.988 34 E CA 0.931 57.344 56.400 0.022 0.000 0.828 34 E CB -0.108 29.604 29.700 0.020 0.000 0.763 34 E HN 0.357 nan 8.360 nan 0.000 0.478 35 E N 0.298 120.515 120.200 0.027 0.000 2.112 35 E HA -0.144 4.205 4.350 -0.003 0.000 0.190 35 E C 2.199 178.821 176.600 0.037 0.000 0.979 35 E CA 1.009 57.427 56.400 0.031 0.000 0.814 35 E CB -0.089 29.625 29.700 0.022 0.000 0.762 35 E HN 0.240 nan 8.360 nan 0.000 0.460 36 R N 0.616 121.136 120.500 0.032 0.000 2.115 36 R HA -0.003 4.335 4.340 -0.003 0.000 0.226 36 R C 2.329 178.663 176.300 0.057 0.000 1.100 36 R CA 1.153 57.275 56.100 0.037 0.000 0.980 36 R CB -1.172 29.142 30.300 0.023 0.000 0.875 36 R HN 0.118 nan 8.270 nan 0.000 0.445 37 C N 0.609 119.943 119.300 0.056 0.000 2.457 37 C HA 0.177 4.635 4.460 -0.003 0.000 0.278 37 C C 2.745 177.835 174.990 0.168 0.000 1.309 37 C CA 0.458 59.528 59.018 0.088 0.000 1.735 37 C CB -0.800 26.965 27.740 0.041 0.000 1.992 37 C HN 0.639 nan 8.230 nan 0.000 0.493 38 R N -0.057 120.511 120.500 0.115 0.000 2.066 38 R HA -0.082 4.257 4.340 -0.003 0.000 0.232 38 R C 2.063 178.419 176.300 0.093 0.000 1.131 38 R CA 1.580 57.744 56.100 0.106 0.000 0.955 38 R CB -0.475 29.865 30.300 0.067 0.000 0.851 38 R HN 0.420 nan 8.270 nan 0.000 0.432 39 L N 0.745 122.013 121.223 0.076 0.000 2.079 39 L HA -0.121 4.217 4.340 -0.003 0.000 0.210 39 L C 2.519 179.437 176.870 0.080 0.000 1.081 39 L CA 2.010 56.887 54.840 0.061 0.000 0.752 39 L CB -0.764 41.324 42.059 0.048 0.000 0.896 39 L HN 0.262 nan 8.230 nan 0.000 0.433 40 A N -0.973 121.924 122.820 0.127 0.000 1.930 40 A HA -0.074 4.244 4.320 -0.003 0.000 0.217 40 A C 2.479 180.183 177.584 0.200 0.000 1.175 40 A CA 1.521 53.665 52.037 0.177 0.000 0.627 40 A CB -0.794 18.340 19.000 0.223 0.000 0.815 40 A HN 0.376 nan 8.150 nan 0.000 0.443 41 A N -0.467 122.481 122.820 0.215 0.000 1.930 41 A HA -0.179 4.139 4.320 -0.003 0.000 0.217 41 A C 2.114 179.621 177.584 -0.128 0.000 1.175 41 A CA 1.526 53.499 52.037 -0.107 0.000 0.627 41 A CB -0.505 18.471 19.000 -0.040 0.000 0.815 41 A HN 0.659 nan 8.150 nan 0.000 0.443 42 Q N -0.631 119.153 119.800 -0.028 0.000 2.123 42 Q HA -0.016 4.322 4.340 -0.003 0.000 0.199 42 Q C 2.275 178.261 176.000 -0.024 0.000 0.966 42 Q CA 1.156 56.941 55.803 -0.029 0.000 0.845 42 Q CB -0.350 28.387 28.738 -0.002 0.000 0.907 42 Q HN 0.651 nan 8.270 nan 0.000 0.439 43 A N 0.243 123.063 122.820 0.001 0.000 2.121 43 A HA -0.144 4.174 4.320 -0.003 0.000 0.218 43 A C 2.173 179.755 177.584 -0.004 0.000 1.154 43 A CA 0.919 52.962 52.037 0.010 0.000 0.679 43 A CB -0.775 18.245 19.000 0.033 0.000 0.795 43 A HN 0.517 nan 8.150 nan 0.000 0.458 44 C N -0.062 119.213 119.300 -0.041 0.000 2.522 44 C HA 0.057 4.515 4.460 -0.003 0.000 0.280 44 C C 2.664 177.609 174.990 -0.076 0.000 1.303 44 C CA 0.647 59.621 59.018 -0.073 0.000 1.709 44 C CB -1.233 26.388 27.740 -0.198 0.000 2.071 44 C HN 0.712 nan 8.230 nan 0.000 0.492 45 I N 0.128 120.639 120.570 -0.098 0.000 2.286 45 I HA -0.115 4.054 4.170 -0.003 0.000 0.248 45 I C 2.504 178.607 176.117 -0.023 0.000 1.115 45 I CA 1.648 62.908 61.300 -0.067 0.000 1.392 45 I CB -0.699 37.257 38.000 -0.073 0.000 1.065 45 I HN 0.098 nan 8.210 nan 0.000 0.418 46 R N 1.621 122.111 120.500 -0.017 0.000 2.096 46 R HA 0.016 4.354 4.340 -0.003 0.000 0.235 46 R C 2.481 178.792 176.300 0.020 0.000 1.127 46 R CA 1.805 57.907 56.100 0.003 0.000 0.968 46 R CB -0.923 29.379 30.300 0.004 0.000 0.861 46 R HN 0.617 nan 8.270 nan 0.000 0.440 47 A N -0.814 122.018 122.820 0.019 0.000 1.929 47 A HA -0.138 4.181 4.320 -0.003 0.000 0.216 47 A C 2.323 179.950 177.584 0.071 0.000 1.176 47 A CA 1.431 53.491 52.037 0.038 0.000 0.628 47 A CB -0.810 18.203 19.000 0.022 0.000 0.816 47 A HN 0.445 nan 8.150 nan 0.000 0.444 48 C N -0.548 118.784 119.300 0.054 0.000 2.466 48 C HA -0.032 4.426 4.460 -0.003 0.000 0.278 48 C C 2.612 177.681 174.990 0.132 0.000 1.288 48 C CA 1.077 60.156 59.018 0.101 0.000 1.722 48 C CB -1.118 26.652 27.740 0.051 0.000 2.017 48 C HN 0.673 nan 8.230 nan 0.000 0.488 49 E N 0.194 120.434 120.200 0.067 0.000 2.204 49 E HA -0.193 4.155 4.350 -0.003 0.000 0.194 49 E C 2.253 178.881 176.600 0.047 0.000 0.989 49 E CA 0.699 57.126 56.400 0.045 0.000 0.824 49 E CB -0.133 29.578 29.700 0.017 0.000 0.756 49 E HN 0.531 nan 8.360 nan 0.000 0.477 50 R N 0.054 120.593 120.500 0.065 0.000 2.062 50 R HA -0.159 4.179 4.340 -0.003 0.000 0.229 50 R C 2.290 178.636 176.300 0.078 0.000 1.128 50 R CA 1.124 57.259 56.100 0.058 0.000 0.960 50 R CB -0.270 30.066 30.300 0.061 0.000 0.855 50 R HN 0.195 nan 8.270 nan 0.000 0.432 51 Y N 0.966 121.269 120.300 0.006 0.000 2.181 51 Y HA -0.179 4.370 4.550 -0.001 0.000 0.288 51 Y C 1.626 177.531 175.900 0.009 0.000 1.146 51 Y CA 1.578 59.683 58.100 0.009 0.000 1.164 51 Y CB -0.250 38.218 38.460 0.014 0.000 0.982 51 Y HN 0.040 nan 8.280 nan 0.000 0.515 52 L N -0.250 120.927 121.223 -0.078 0.000 2.012 52 L HA -0.229 4.109 4.340 -0.003 0.000 0.210 52 L C 2.644 179.418 176.870 -0.159 0.000 1.073 52 L CA 1.542 56.290 54.840 -0.153 0.000 0.748 52 L CB -0.828 41.225 42.059 -0.009 0.000 0.891 52 L HN 0.383 nan 8.230 nan 0.000 0.431 53 A N -1.535 121.231 122.820 -0.091 0.000 2.095 53 A HA 0.068 4.386 4.320 -0.003 0.000 0.212 53 A C 1.971 179.509 177.584 -0.076 0.000 1.162 53 A CA 0.422 52.416 52.037 -0.072 0.000 0.753 53 A CB 0.105 19.083 19.000 -0.037 0.000 0.840 53 A HN 0.216 nan 8.150 nan 0.000 0.468 54 L N -1.104 120.069 121.223 -0.083 0.000 2.286 54 L HA 0.125 4.464 4.340 -0.003 0.000 0.203 54 L C 1.285 178.103 176.870 -0.088 0.000 1.068 54 L CA 0.568 55.371 54.840 -0.060 0.000 0.811 54 L CB -1.591 40.457 42.059 -0.019 0.000 0.989 54 L HN 0.393 nan 8.230 nan 0.000 0.467 55 C N 1.986 121.190 119.300 -0.160 0.000 2.592 55 C HA 0.048 4.506 4.460 -0.003 0.000 0.408 55 C C 1.848 176.748 174.990 -0.150 0.000 1.436 55 C CA 0.328 59.244 59.018 -0.170 0.000 1.595 55 C CB -0.465 27.049 27.740 -0.377 0.000 2.487 55 C HN 0.472 nan 8.230 nan 0.000 0.610 56 T N 3.810 118.320 114.554 -0.073 0.000 3.107 56 T HA 0.019 4.367 4.350 -0.003 0.000 0.249 56 T C 1.025 175.701 174.700 -0.039 0.000 1.096 56 T CA 0.695 62.762 62.100 -0.054 0.000 1.012 56 T CB -0.202 68.648 68.868 -0.030 0.000 0.977 56 T HN 0.951 nan 8.240 nan 0.000 0.527 57 E N 0.899 121.081 120.200 -0.031 0.000 2.660 57 E HA 0.205 4.554 4.350 -0.003 0.000 0.216 57 E C 0.300 176.903 176.600 0.005 0.000 0.986 57 E CA -0.416 55.981 56.400 -0.005 0.000 1.037 57 E CB 0.231 29.941 29.700 0.017 0.000 1.041 57 E HN 0.300 nan 8.360 nan 0.000 0.480 58 S N 0.687 116.364 115.700 -0.039 0.000 2.576 58 S HA 0.232 4.700 4.470 -0.003 0.000 0.276 58 S C 0.289 174.893 174.600 0.006 0.000 1.339 58 S CA -0.628 57.562 58.200 -0.016 0.000 1.039 58 S CB 1.622 64.686 63.200 -0.226 0.000 0.902 58 S HN 0.199 nan 8.310 nan 0.000 0.516 59 S N 1.330 117.061 115.700 0.052 0.000 2.646 59 S HA 0.307 4.776 4.470 -0.003 0.000 0.276 59 S C 1.713 176.343 174.600 0.050 0.000 1.222 59 S CA -0.926 57.299 58.200 0.042 0.000 1.014 59 S CB 0.712 63.939 63.200 0.045 0.000 0.991 59 S HN 0.846 nan 8.310 nan 0.000 0.533 60 R N 2.193 122.717 120.500 0.040 0.000 2.091 60 R HA -0.150 4.188 4.340 -0.003 0.000 0.238 60 R C 1.615 177.965 176.300 0.082 0.000 1.136 60 R CA 2.177 58.305 56.100 0.047 0.000 0.959 60 R CB -1.567 28.755 30.300 0.036 0.000 0.856 60 R HN 0.769 nan 8.270 nan 0.000 0.437 61 E N 1.189 121.444 120.200 0.092 0.000 2.047 61 E HA -0.161 4.187 4.350 -0.003 0.000 0.191 61 E C 2.264 178.985 176.600 0.201 0.000 0.987 61 E CA 1.584 58.071 56.400 0.144 0.000 0.799 61 E CB -0.108 29.649 29.700 0.095 0.000 0.752 61 E HN 0.560 nan 8.360 nan 0.000 0.449 62 Q N -0.145 119.737 119.800 0.137 0.000 2.096 62 Q HA -0.183 4.155 4.340 -0.003 0.000 0.204 62 Q C 2.432 178.617 176.000 0.309 0.000 0.982 62 Q CA 1.693 57.607 55.803 0.185 0.000 0.850 62 Q CB -0.186 28.680 28.738 0.214 0.000 0.901 62 Q HN 0.176 nan 8.270 nan 0.000 0.422 63 R N 0.207 120.844 120.500 0.229 0.000 2.096 63 R HA -0.193 4.146 4.340 -0.003 0.000 0.235 63 R C 2.316 178.722 176.300 0.176 0.000 1.127 63 R CA 1.473 57.684 56.100 0.184 0.000 0.968 63 R CB -0.116 30.217 30.300 0.055 0.000 0.861 63 R HN 0.149 nan 8.270 nan 0.000 0.440 64 Q N -0.261 119.639 119.800 0.166 0.000 2.124 64 Q HA -0.173 4.165 4.340 -0.003 0.000 0.202 64 Q C 1.393 177.476 176.000 0.138 0.000 0.977 64 Q CA 1.796 57.677 55.803 0.129 0.000 0.850 64 Q CB -0.111 28.702 28.738 0.124 0.000 0.901 64 Q HN 0.453 nan 8.270 nan 0.000 0.429 65 H N -0.930 118.210 119.070 0.117 0.000 2.363 65 H HA 0.143 4.697 4.556 -0.003 0.000 0.301 65 H C 1.679 177.077 175.328 0.118 0.000 1.074 65 H CA 1.532 57.658 56.048 0.129 0.000 1.354 65 H CB -0.199 29.618 29.762 0.091 0.000 1.397 65 H HN 0.397 nan 8.280 nan 0.000 0.516 66 A N 0.040 123.009 122.820 0.248 0.000 1.902 66 A HA -0.094 4.224 4.320 -0.003 0.000 0.217 66 A C 2.676 180.331 177.584 0.117 0.000 1.181 66 A CA 1.591 53.740 52.037 0.187 0.000 0.623 66 A CB -1.175 18.033 19.000 0.347 0.000 0.818 66 A HN 0.507 nan 8.150 nan 0.000 0.443 67 G N -0.342 108.518 108.800 0.100 0.000 2.422 67 G HA2 -0.209 3.749 3.960 -0.003 0.000 0.218 67 G HA3 -0.209 3.749 3.960 -0.003 0.000 0.218 67 G C 1.132 176.025 174.900 -0.012 0.000 1.146 67 G CA 1.175 46.297 45.100 0.037 0.000 0.769 67 G HN 0.456 nan 8.290 nan 0.000 0.547 68 D N -0.164 120.224 120.400 -0.019 0.000 2.117 68 D HA -0.108 4.531 4.640 -0.003 0.000 0.197 68 D C 2.434 178.667 176.300 -0.112 0.000 0.987 68 D CA 1.031 54.961 54.000 -0.117 0.000 0.829 68 D CB -0.611 40.106 40.800 -0.138 0.000 0.961 68 D HN 0.287 nan 8.370 nan 0.000 0.460 69 C N 1.113 120.414 119.300 0.001 0.000 2.446 69 C HA 0.048 4.506 4.460 -0.003 0.000 0.277 69 C C 2.907 177.851 174.990 -0.076 0.000 1.275 69 C CA 1.284 60.305 59.018 0.004 0.000 1.727 69 C CB -1.026 26.750 27.740 0.061 0.000 2.010 69 C HN 0.323 nan 8.230 nan 0.000 0.486 70 A N 0.519 123.308 122.820 -0.052 0.000 1.908 70 A HA -0.179 4.140 4.320 -0.003 0.000 0.218 70 A C 1.875 179.408 177.584 -0.085 0.000 1.181 70 A CA 2.349 54.345 52.037 -0.068 0.000 0.627 70 A CB -0.724 18.260 19.000 -0.026 0.000 0.818 70 A HN 0.666 nan 8.150 nan 0.000 0.445 71 D N 0.166 120.516 120.400 -0.083 0.000 2.077 71 D HA -0.103 4.535 4.640 -0.003 0.000 0.196 71 D C 2.026 178.265 176.300 -0.102 0.000 0.986 71 D CA 1.172 55.119 54.000 -0.088 0.000 0.829 71 D CB -0.531 40.211 40.800 -0.096 0.000 0.983 71 D HN 0.431 nan 8.370 nan 0.000 0.453 72 L N 0.411 121.557 121.223 -0.127 0.000 2.079 72 L HA -0.202 4.136 4.340 -0.003 0.000 0.210 72 L C 2.681 179.493 176.870 -0.096 0.000 1.081 72 L CA 0.821 55.594 54.840 -0.112 0.000 0.752 72 L CB -0.479 41.502 42.059 -0.130 0.000 0.896 72 L HN 0.135 nan 8.230 nan 0.000 0.433 73 C N -0.432 118.772 119.300 -0.161 0.000 2.419 73 C HA -0.110 4.349 4.460 -0.003 0.000 0.281 73 C C 2.936 177.841 174.990 -0.141 0.000 1.336 73 C CA 0.561 59.429 59.018 -0.250 0.000 1.770 73 C CB -0.976 26.515 27.740 -0.415 0.000 1.929 73 C HN 0.414 nan 8.230 nan 0.000 0.509 74 R N -0.202 120.238 120.500 -0.100 0.000 2.090 74 R HA -0.075 4.263 4.340 -0.003 0.000 0.228 74 R C 2.050 178.327 176.300 -0.038 0.000 1.110 74 R CA 0.975 57.038 56.100 -0.062 0.000 0.973 74 R CB -0.410 29.857 30.300 -0.055 0.000 0.869 74 R HN 0.382 nan 8.270 nan 0.000 0.440 75 L N 0.624 121.824 121.223 -0.039 0.000 2.005 75 L HA -0.049 4.289 4.340 -0.003 0.000 0.207 75 L C 2.231 179.111 176.870 0.016 0.000 1.072 75 L CA 2.007 56.837 54.840 -0.017 0.000 0.744 75 L CB -0.766 41.277 42.059 -0.026 0.000 0.895 75 L HN 0.107 nan 8.230 nan 0.000 0.433 76 A N -0.572 122.267 122.820 0.031 0.000 1.940 76 A HA -0.137 4.181 4.320 -0.003 0.000 0.219 76 A C 2.422 180.052 177.584 0.077 0.000 1.176 76 A CA 1.949 54.036 52.037 0.083 0.000 0.631 76 A CB -1.163 17.925 19.000 0.146 0.000 0.814 76 A HN 0.590 nan 8.150 nan 0.000 0.446 77 A N -0.243 122.601 122.820 0.040 0.000 1.858 77 A HA -0.068 4.250 4.320 -0.003 0.000 0.216 77 A C 2.227 179.833 177.584 0.036 0.000 1.190 77 A CA 1.519 53.578 52.037 0.037 0.000 0.617 77 A CB -0.723 18.279 19.000 0.002 0.000 0.827 77 A HN 0.736 nan 8.150 nan 0.000 0.443 78 L N -0.430 120.807 121.223 0.023 0.000 2.079 78 L HA -0.022 4.316 4.340 -0.003 0.000 0.210 78 L C 1.019 177.913 176.870 0.041 0.000 1.081 78 L CA 0.756 55.610 54.840 0.023 0.000 0.752 78 L CB -0.270 41.795 42.059 0.009 0.000 0.896 78 L HN 0.355 nan 8.230 nan 0.000 0.433 82 R N 1.598 122.124 120.500 0.043 0.000 2.335 82 R HA 0.221 4.559 4.340 -0.003 0.000 0.223 82 R C -0.087 176.245 176.300 0.054 0.000 0.940 82 R CA 0.015 56.143 56.100 0.047 0.000 1.086 82 R CB -0.275 30.056 30.300 0.052 0.000 1.073 82 R HN 0.042 nan 8.270 nan 0.000 0.504 83 R N 0.272 120.801 120.500 0.049 0.000 3.405 83 R HA -0.159 4.179 4.340 -0.003 0.000 0.258 83 R C -0.065 176.268 176.300 0.056 0.000 1.030 83 R CA 0.795 56.921 56.100 0.043 0.000 0.691 83 R CB -2.608 27.709 30.300 0.028 0.000 1.093 83 R HN 0.208 nan 8.270 nan 0.000 0.448 84 S N 0.573 116.329 115.700 0.094 0.000 2.564 84 S HA 0.331 4.800 4.470 -0.003 0.000 0.278 84 S C -0.825 173.824 174.600 0.082 0.000 1.333 84 S CA -1.165 57.128 58.200 0.155 0.000 1.048 84 S CB 0.914 64.274 63.200 0.268 0.000 0.900 84 S HN 0.185 nan 8.310 nan 0.000 0.505 85 P HA 0.015 nan 4.420 nan 0.000 0.242 85 P C 0.642 177.733 177.300 -0.349 0.000 1.197 85 P CA 0.647 63.582 63.100 -0.274 0.000 0.765 85 P CB 0.044 31.446 31.700 -0.497 0.000 0.936 86 W N -0.321 120.986 121.300 0.011 0.000 3.211 86 W HA 0.310 4.968 4.660 -0.002 0.000 0.292 86 W C 2.048 178.578 176.519 0.019 0.000 1.268 86 W CA 0.254 57.607 57.345 0.013 0.000 1.702 86 W CB -0.494 28.972 29.460 0.010 0.000 1.092 86 W HN 0.001 nan 8.180 nan 0.000 0.643 87 A N 2.681 125.606 122.820 0.175 0.000 1.869 87 A HA -0.232 4.087 4.320 -0.003 0.000 0.218 87 A C 0.301 177.947 177.584 0.102 0.000 1.203 87 A CA 2.196 54.310 52.037 0.127 0.000 0.638 87 A CB -2.135 16.917 19.000 0.087 0.000 0.831 87 A HN 0.055 nan 8.150 nan 0.000 0.450 88 P HA -0.190 nan 4.420 nan 0.000 0.215 88 P C 1.612 178.950 177.300 0.064 0.000 1.153 88 P CA 2.151 65.276 63.100 0.042 0.000 0.853 88 P CB -0.221 31.481 31.700 0.004 0.000 0.788 89 A N 0.913 123.784 122.820 0.084 0.000 1.858 89 A HA -0.079 4.240 4.320 -0.003 0.000 0.216 89 A C 2.595 180.254 177.584 0.125 0.000 1.190 89 A CA 2.494 54.597 52.037 0.110 0.000 0.617 89 A CB -1.648 17.454 19.000 0.169 0.000 0.827 89 A HN 0.246 nan 8.150 nan 0.000 0.443 90 A N -1.323 121.585 122.820 0.146 0.000 1.972 90 A HA -0.152 4.166 4.320 -0.003 0.000 0.219 90 A C 2.272 179.942 177.584 0.143 0.000 1.169 90 A CA 1.598 53.712 52.037 0.127 0.000 0.635 90 A CB -1.269 17.802 19.000 0.119 0.000 0.810 90 A HN 0.599 nan 8.150 nan 0.000 0.446 91 C N -0.985 118.404 119.300 0.148 0.000 2.413 91 C HA -0.104 4.354 4.460 -0.003 0.000 0.277 91 C C 2.669 177.757 174.990 0.164 0.000 1.265 91 C CA 1.424 60.553 59.018 0.186 0.000 1.752 91 C CB -1.019 26.788 27.740 0.112 0.000 1.998 91 C HN 0.783 nan 8.230 nan 0.000 0.489 92 E N -0.042 120.222 120.200 0.107 0.000 2.107 92 E HA -0.123 4.226 4.350 -0.003 0.000 0.191 92 E C 2.169 178.852 176.600 0.138 0.000 0.982 92 E CA 0.555 57.007 56.400 0.087 0.000 0.809 92 E CB -0.175 29.560 29.700 0.058 0.000 0.756 92 E HN 0.595 nan 8.360 nan 0.000 0.459 93 L N 0.256 121.568 121.223 0.149 0.000 2.083 93 L HA -0.167 4.171 4.340 -0.003 0.000 0.209 93 L C 2.358 179.374 176.870 0.242 0.000 1.083 93 L CA 1.286 56.233 54.840 0.179 0.000 0.752 93 L CB -0.288 41.843 42.059 0.119 0.000 0.899 93 L HN 0.240 nan 8.230 nan 0.000 0.433 94 A N -0.552 122.409 122.820 0.235 0.000 1.897 94 A HA -0.096 4.222 4.320 -0.003 0.000 0.215 94 A C 2.420 180.278 177.584 0.456 0.000 1.181 94 A CA 1.346 53.550 52.037 0.279 0.000 0.620 94 A CB -0.637 18.517 19.000 0.257 0.000 0.821 94 A HN 0.488 nan 8.150 nan 0.000 0.443 95 A N -0.119 122.981 122.820 0.466 0.000 1.933 95 A HA -0.163 4.155 4.320 -0.003 0.000 0.218 95 A C 2.225 179.936 177.584 0.211 0.000 1.175 95 A CA 1.705 53.932 52.037 0.317 0.000 0.628 95 A CB -0.514 18.490 19.000 0.006 0.000 0.814 95 A HN 0.573 nan 8.150 nan 0.000 0.444 96 R N -1.614 119.001 120.500 0.191 0.000 2.080 96 R HA -0.190 4.149 4.340 -0.003 0.000 0.236 96 R C 1.816 178.152 176.300 0.060 0.000 1.137 96 R CA 2.136 58.298 56.100 0.103 0.000 0.943 96 R CB -0.471 29.895 30.300 0.109 0.000 0.846 96 R HN 0.579 nan 8.270 nan 0.000 0.431 97 Y N -0.031 120.316 120.300 0.078 0.000 2.509 97 Y HA 0.013 4.561 4.550 -0.003 0.000 0.293 97 Y C 2.272 178.225 175.900 0.088 0.000 1.133 97 Y CA 0.672 58.807 58.100 0.058 0.000 1.283 97 Y CB 0.035 38.502 38.460 0.011 0.000 1.001 97 Y HN 0.299 nan 8.280 nan 0.000 0.555 98 A N 0.325 123.303 122.820 0.263 0.000 1.898 98 A HA -0.151 4.168 4.320 -0.003 0.000 0.216 98 A C 2.023 179.700 177.584 0.155 0.000 1.181 98 A CA 1.856 54.033 52.037 0.234 0.000 0.620 98 A CB -0.898 18.363 19.000 0.434 0.000 0.819 98 A HN 0.499 nan 8.150 nan 0.000 0.442 99 L N -2.207 119.087 121.223 0.118 0.000 2.162 99 L HA 0.342 4.680 4.340 -0.003 0.000 0.205 99 L C 2.391 179.285 176.870 0.040 0.000 1.086 99 L CA 1.722 56.598 54.840 0.061 0.000 0.778 99 L CB -1.263 40.817 42.059 0.035 0.000 0.928 99 L HN 0.134 nan 8.230 nan 0.000 0.446 100 A N -0.492 122.352 122.820 0.039 0.000 1.972 100 A HA -0.224 4.094 4.320 -0.003 0.000 0.219 100 A C 2.492 180.162 177.584 0.143 0.000 1.169 100 A CA 1.679 53.749 52.037 0.055 0.000 0.635 100 A CB -1.388 17.600 19.000 -0.020 0.000 0.810 100 A HN 0.717 nan 8.150 nan 0.000 0.446 101 C N -0.907 118.490 119.300 0.162 0.000 2.457 101 C HA 0.231 4.690 4.460 -0.003 0.000 0.278 101 C C 3.081 178.066 174.990 -0.008 0.000 1.309 101 C CA 1.032 60.129 59.018 0.132 0.000 1.735 101 C CB -1.235 26.577 27.740 0.121 0.000 1.992 101 C HN 0.664 nan 8.230 nan 0.000 0.493 102 A N 0.438 123.255 122.820 -0.005 0.000 1.898 102 A HA -0.118 4.200 4.320 -0.003 0.000 0.216 102 A C 2.004 179.555 177.584 -0.054 0.000 1.181 102 A CA 1.675 53.688 52.037 -0.040 0.000 0.620 102 A CB -0.681 18.313 19.000 -0.010 0.000 0.819 102 A HN 0.771 nan 8.150 nan 0.000 0.442 103 E N -0.914 119.261 120.200 -0.042 0.000 2.204 103 E HA -0.169 4.179 4.350 -0.003 0.000 0.195 103 E C 2.130 178.676 176.600 -0.090 0.000 0.990 103 E CA 1.121 57.488 56.400 -0.055 0.000 0.821 103 E CB -0.064 29.609 29.700 -0.045 0.000 0.750 103 E HN 0.518 nan 8.360 nan 0.000 0.477 104 R N -0.888 119.532 120.500 -0.132 0.000 2.195 104 R HA 0.144 4.482 4.340 -0.003 0.000 0.197 104 R C 1.396 177.612 176.300 -0.140 0.000 0.990 104 R CA 0.413 56.401 56.100 -0.187 0.000 1.048 104 R CB 0.477 30.529 30.300 -0.414 0.000 0.997 104 R HN 0.095 nan 8.270 nan 0.000 0.502 105 C N 0.603 119.807 119.300 -0.159 0.000 2.855 105 C HA 0.228 4.686 4.460 -0.003 0.000 0.279 105 C C 0.119 174.983 174.990 -0.211 0.000 1.270 105 C CA -0.940 57.938 59.018 -0.234 0.000 1.702 105 C CB -0.723 26.703 27.740 -0.523 0.000 1.949 105 C HN 0.305 nan 8.230 nan 0.000 0.618 106 D N 0.314 120.639 120.400 -0.125 0.000 2.256 106 D HA 0.509 5.147 4.640 -0.003 0.000 0.250 106 D C 0.603 176.876 176.300 -0.044 0.000 1.093 106 D CA 0.795 54.745 54.000 -0.084 0.000 0.882 106 D CB 1.007 41.771 40.800 -0.060 0.000 1.185 106 D HN 0.323 nan 8.370 nan 0.000 0.437 107 G N 1.884 110.670 108.800 -0.022 0.000 3.418 107 G HA2 0.124 4.082 3.960 -0.003 0.000 0.179 107 G HA3 0.124 4.082 3.960 -0.003 0.000 0.179 107 G C 0.013 174.915 174.900 0.004 0.000 1.212 107 G CA -0.162 44.939 45.100 0.000 0.000 0.935 107 G HN 0.506 nan 8.290 nan 0.000 0.716 108 D N -0.107 120.302 120.400 0.015 0.000 2.403 108 D HA 0.139 4.778 4.640 -0.003 0.000 0.280 108 D C 0.305 176.617 176.300 0.020 0.000 1.091 108 D CA 0.120 54.128 54.000 0.014 0.000 0.884 108 D CB 1.282 42.089 40.800 0.013 0.000 1.427 108 D HN 0.362 nan 8.370 nan 0.000 0.504 109 E N 2.493 122.711 120.200 0.031 0.000 2.404 109 E HA 0.026 4.374 4.350 -0.003 0.000 0.261 109 E C -1.459 175.164 176.600 0.039 0.000 1.074 109 E CA -1.302 55.120 56.400 0.036 0.000 0.917 109 E CB 1.208 30.937 29.700 0.049 0.000 0.965 109 E HN -0.018 nan 8.360 nan 0.000 0.433 110 P HA -0.215 nan 4.420 nan 0.000 0.215 110 P C 1.376 178.705 177.300 0.049 0.000 1.157 110 P CA 1.454 64.575 63.100 0.034 0.000 0.874 110 P CB 0.115 31.833 31.700 0.030 0.000 0.790 111 L N -0.440 120.828 121.223 0.074 0.000 2.127 111 L HA -0.177 4.161 4.340 -0.003 0.000 0.211 111 L C 2.689 179.640 176.870 0.135 0.000 1.089 111 L CA 1.641 56.554 54.840 0.122 0.000 0.757 111 L CB -0.816 41.340 42.059 0.161 0.000 0.899 111 L HN 0.018 nan 8.230 nan 0.000 0.434 112 E N -0.286 119.975 120.200 0.102 0.000 2.076 112 E HA -0.191 4.158 4.350 -0.003 0.000 0.190 112 E C 2.222 178.801 176.600 -0.035 0.000 0.979 112 E CA 0.954 57.367 56.400 0.021 0.000 0.807 112 E CB 0.026 29.756 29.700 0.049 0.000 0.761 112 E HN 0.526 nan 8.360 nan 0.000 0.454 113 R N 1.228 121.726 120.500 -0.003 0.000 2.090 113 R HA -0.041 4.298 4.340 -0.003 0.000 0.228 113 R C 1.759 178.053 176.300 -0.009 0.000 1.110 113 R CA 1.281 57.376 56.100 -0.010 0.000 0.973 113 R CB -0.252 30.049 30.300 0.003 0.000 0.869 113 R HN 0.063 nan 8.270 nan 0.000 0.440 114 E N 0.742 120.945 120.200 0.005 0.000 2.031 114 E HA -0.213 4.136 4.350 -0.003 0.000 0.193 114 E C 2.217 178.815 176.600 -0.004 0.000 0.994 114 E CA 1.506 57.913 56.400 0.011 0.000 0.800 114 E CB -0.321 29.396 29.700 0.029 0.000 0.752 114 E HN 0.433 nan 8.360 nan 0.000 0.447 115 C N 0.796 120.079 119.300 -0.028 0.000 2.413 115 C HA -0.098 4.361 4.460 -0.003 0.000 0.276 115 C C 2.882 177.823 174.990 -0.082 0.000 1.236 115 C CA 1.301 60.273 59.018 -0.076 0.000 1.735 115 C CB -0.930 26.672 27.740 -0.231 0.000 2.031 115 C HN 0.482 nan 8.230 nan 0.000 0.474 116 A N 0.217 122.980 122.820 -0.094 0.000 1.929 116 A HA 0.175 4.494 4.320 -0.003 0.000 0.216 116 A C 2.436 180.011 177.584 -0.015 0.000 1.176 116 A CA 1.939 53.939 52.037 -0.062 0.000 0.628 116 A CB -1.384 17.575 19.000 -0.068 0.000 0.816 116 A HN 0.702 nan 8.150 nan 0.000 0.444 117 G N -0.223 108.572 108.800 -0.008 0.000 2.453 117 G HA2 -0.009 3.949 3.960 -0.003 0.000 0.215 117 G HA3 -0.009 3.949 3.960 -0.003 0.000 0.215 117 G C 1.800 176.719 174.900 0.031 0.000 1.201 117 G CA 1.497 46.603 45.100 0.011 0.000 0.784 117 G HN 0.804 nan 8.290 nan 0.000 0.545 118 A N -0.133 122.706 122.820 0.031 0.000 1.948 118 A HA -0.149 4.169 4.320 -0.003 0.000 0.220 118 A C 2.575 180.216 177.584 0.095 0.000 1.177 118 A CA 1.963 54.032 52.037 0.053 0.000 0.636 118 A CB -1.061 17.958 19.000 0.032 0.000 0.815 118 A HN 0.442 nan 8.150 nan 0.000 0.449 119 C N -1.230 118.116 119.300 0.077 0.000 2.429 119 C HA -0.071 4.387 4.460 -0.003 0.000 0.277 119 C C 2.894 177.983 174.990 0.165 0.000 1.262 119 C CA 1.092 60.190 59.018 0.133 0.000 1.733 119 C CB -1.284 26.504 27.740 0.079 0.000 2.010 119 C HN 0.624 nan 8.230 nan 0.000 0.483 120 R N 0.521 121.075 120.500 0.090 0.000 2.062 120 R HA -0.116 4.222 4.340 -0.003 0.000 0.231 120 R C 2.445 178.781 176.300 0.061 0.000 1.136 120 R CA 1.377 57.513 56.100 0.059 0.000 0.948 120 R CB -0.482 29.836 30.300 0.030 0.000 0.845 120 R HN 0.521 nan 8.270 nan 0.000 0.430 121 R N 0.488 121.032 120.500 0.073 0.000 2.117 121 R HA -0.209 4.129 4.340 -0.003 0.000 0.243 121 R C 2.085 178.445 176.300 0.100 0.000 1.143 121 R CA 1.717 57.859 56.100 0.070 0.000 0.968 121 R CB -0.385 29.958 30.300 0.072 0.000 0.863 121 R HN 0.196 nan 8.270 nan 0.000 0.444 122 F N 0.811 120.768 119.950 0.011 0.000 2.060 122 F HA -0.146 4.379 4.527 -0.002 0.000 0.295 122 F C 1.900 177.710 175.800 0.016 0.000 1.120 122 F CA 1.599 59.608 58.000 0.015 0.000 1.205 122 F CB -0.706 38.305 39.000 0.020 0.000 0.986 122 F HN -0.165 nan 8.300 nan 0.000 0.470 123 V N 0.933 120.693 119.914 -0.257 0.000 2.332 123 V HA -0.322 3.796 4.120 -0.003 0.000 0.248 123 V C 2.238 178.186 176.094 -0.245 0.000 1.055 123 V CA 2.344 64.438 62.300 -0.344 0.000 1.038 123 V CB -0.949 30.815 31.823 -0.097 0.000 0.651 123 V HN 0.389 nan 8.190 nan 0.000 0.450 124 E N 0.314 120.436 120.200 -0.129 0.000 2.265 124 E HA -0.133 4.216 4.350 -0.003 0.000 0.196 124 E C 1.962 178.502 176.600 -0.101 0.000 0.996 124 E CA 1.152 57.500 56.400 -0.086 0.000 0.832 124 E CB -0.230 29.448 29.700 -0.037 0.000 0.756 124 E HN 0.634 nan 8.360 nan 0.000 0.491 125 A N -0.361 122.373 122.820 -0.143 0.000 2.308 125 A HA 0.065 4.383 4.320 -0.003 0.000 0.217 125 A C 1.832 179.314 177.584 -0.170 0.000 1.216 125 A CA -0.110 51.858 52.037 -0.115 0.000 0.864 125 A CB -0.005 18.964 19.000 -0.052 0.000 0.902 125 A HN 0.265 nan 8.150 nan 0.000 0.499 126 C N -1.089 118.051 119.300 -0.266 0.000 2.524 126 C HA 0.094 4.552 4.460 -0.003 0.000 0.284 126 C C 2.633 177.540 174.990 -0.138 0.000 1.346 126 C CA 0.287 59.154 59.018 -0.252 0.000 1.739 126 C CB -0.867 26.640 27.740 -0.389 0.000 2.119 126 C HN 0.654 nan 8.230 nan 0.000 0.501 127 R N 1.267 121.695 120.500 -0.120 0.000 2.096 127 R HA -0.072 4.266 4.340 -0.003 0.000 0.240 127 R C -0.770 175.496 176.300 -0.055 0.000 1.139 127 R CA 1.212 57.267 56.100 -0.075 0.000 0.952 127 R CB -2.109 28.153 30.300 -0.063 0.000 0.854 127 R HN 0.580 nan 8.270 nan 0.000 0.436 128 P HA 0.000 nan 4.420 nan 0.000 0.216 128 P CA 0.000 63.078 63.100 -0.037 0.000 0.800 128 P CB 0.000 31.680 31.700 -0.033 0.000 0.726