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 3kaw_1_B DATA FIRST_RESID 31 DATA SEQUENCE QAPEERCRLA AQACIRACER YLALCTESSR EQRQHAGDCA DLCRLAALLL DATA SEQUENCE ERRSPWAPAA CELAARYALA CAERCDGDEP LERECAGACR RFVEACRPLL 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 0.000 176.004 176.000 0.006 0.000 1.003 31 Q CA 0.000 55.807 55.803 0.007 0.000 1.022 31 Q CB 0.000 28.741 28.738 0.005 0.000 1.108 32 A N 2.009 124.834 122.820 0.007 0.000 2.483 32 A HA 0.398 4.718 4.320 0.000 0.000 0.238 32 A C -1.479 176.110 177.584 0.007 0.000 1.070 32 A CA -0.249 51.791 52.037 0.006 0.000 0.770 32 A CB -0.044 18.960 19.000 0.006 0.000 1.008 32 A HN 0.275 nan 8.150 nan 0.000 0.497 33 P HA -0.182 nan 4.420 nan 0.000 0.218 33 P C 0.648 177.954 177.300 0.009 0.000 1.148 33 P CA 1.490 64.591 63.100 0.002 0.000 0.822 33 P CB 0.267 31.964 31.700 -0.004 0.000 0.784 34 E N 0.007 120.215 120.200 0.014 0.000 2.072 34 E HA -0.170 4.180 4.350 0.000 0.000 0.191 34 E C 2.143 178.763 176.600 0.034 0.000 0.985 34 E CA 1.043 57.458 56.400 0.025 0.000 0.801 34 E CB -0.756 28.957 29.700 0.022 0.000 0.750 34 E HN 0.195 nan 8.360 nan 0.000 0.452 35 E N 0.841 121.057 120.200 0.026 0.000 2.072 35 E HA -0.171 4.179 4.350 0.000 0.000 0.191 35 E C 1.939 178.560 176.600 0.036 0.000 0.985 35 E CA 1.515 57.932 56.400 0.029 0.000 0.801 35 E CB -0.080 29.632 29.700 0.020 0.000 0.750 35 E HN 0.316 nan 8.360 nan 0.000 0.452 36 R N -0.370 120.148 120.500 0.030 0.000 2.096 36 R HA -0.083 4.257 4.340 0.000 0.000 0.235 36 R C 2.558 178.890 176.300 0.053 0.000 1.127 36 R CA 1.487 57.607 56.100 0.033 0.000 0.968 36 R CB -1.353 28.957 30.300 0.018 0.000 0.861 36 R HN 0.284 nan 8.270 nan 0.000 0.440 37 C N 1.130 120.463 119.300 0.055 0.000 2.457 37 C HA 0.080 4.540 4.460 0.000 0.000 0.278 37 C C 3.017 178.115 174.990 0.181 0.000 1.309 37 C CA 0.665 59.739 59.018 0.093 0.000 1.735 37 C CB -0.958 26.811 27.740 0.048 0.000 1.992 37 C HN 0.652 nan 8.230 nan 0.000 0.493 38 R N -0.099 120.473 120.500 0.121 0.000 2.075 38 R HA -0.092 4.248 4.340 0.000 0.000 0.232 38 R C 2.055 178.407 176.300 0.088 0.000 1.126 38 R CA 1.557 57.721 56.100 0.106 0.000 0.963 38 R CB -0.468 29.871 30.300 0.065 0.000 0.858 38 R HN 0.420 nan 8.270 nan 0.000 0.435 39 L N 0.980 122.248 121.223 0.075 0.000 2.046 39 L HA -0.080 4.260 4.340 0.000 0.000 0.208 39 L C 2.536 179.452 176.870 0.077 0.000 1.077 39 L CA 2.099 56.974 54.840 0.059 0.000 0.747 39 L CB -0.739 41.348 42.059 0.047 0.000 0.896 39 L HN 0.324 nan 8.230 nan 0.000 0.432 40 A N -1.107 121.788 122.820 0.125 0.000 1.930 40 A HA -0.106 4.214 4.320 0.000 0.000 0.217 40 A C 2.453 180.147 177.584 0.184 0.000 1.175 40 A CA 1.593 53.735 52.037 0.175 0.000 0.627 40 A CB -0.857 18.281 19.000 0.229 0.000 0.815 40 A HN 0.417 nan 8.150 nan 0.000 0.443 41 A N -0.879 122.049 122.820 0.180 0.000 1.902 41 A HA -0.174 4.146 4.320 0.000 0.000 0.217 41 A C 2.123 179.635 177.584 -0.121 0.000 1.181 41 A CA 1.565 53.511 52.037 -0.152 0.000 0.623 41 A CB -0.475 18.454 19.000 -0.119 0.000 0.818 41 A HN 0.515 nan 8.150 nan 0.000 0.443 42 Q N -0.350 119.433 119.800 -0.028 0.000 2.061 42 Q HA -0.188 4.152 4.340 0.000 0.000 0.204 42 Q C 2.447 178.434 176.000 -0.022 0.000 0.984 42 Q CA 1.739 57.527 55.803 -0.025 0.000 0.846 42 Q CB -0.777 27.962 28.738 0.001 0.000 0.902 42 Q HN 0.661 nan 8.270 nan 0.000 0.421 43 A N 0.494 123.315 122.820 0.001 0.000 1.933 43 A HA -0.199 4.121 4.320 0.000 0.000 0.218 43 A C 2.492 180.073 177.584 -0.005 0.000 1.175 43 A CA 1.527 53.570 52.037 0.010 0.000 0.628 43 A CB -1.163 17.857 19.000 0.033 0.000 0.814 43 A HN 0.522 nan 8.150 nan 0.000 0.444 44 C N -0.543 118.737 119.300 -0.033 0.000 2.425 44 C HA -0.038 4.422 4.460 0.000 0.000 0.277 44 C C 2.567 177.515 174.990 -0.071 0.000 1.280 44 C CA 0.957 59.938 59.018 -0.061 0.000 1.744 44 C CB -1.440 26.205 27.740 -0.159 0.000 1.989 44 C HN 0.598 nan 8.230 nan 0.000 0.491 45 I N 0.248 120.767 120.570 -0.086 0.000 2.179 45 I HA -0.180 3.990 4.170 0.000 0.000 0.242 45 I C 2.837 178.941 176.117 -0.020 0.000 1.088 45 I CA 1.598 62.862 61.300 -0.061 0.000 1.357 45 I CB -0.523 37.439 38.000 -0.063 0.000 1.051 45 I HN 0.255 nan 8.210 nan 0.000 0.409 46 R N 0.818 121.311 120.500 -0.011 0.000 2.082 46 R HA -0.141 4.199 4.340 0.000 0.000 0.234 46 R C 2.472 178.786 176.300 0.024 0.000 1.136 46 R CA 1.863 57.967 56.100 0.007 0.000 0.935 46 R CB -0.730 29.575 30.300 0.009 0.000 0.842 46 R HN 0.388 nan 8.270 nan 0.000 0.430 47 A N -0.029 122.805 122.820 0.024 0.000 1.917 47 A HA -0.239 4.081 4.320 0.000 0.000 0.219 47 A C 2.413 180.039 177.584 0.070 0.000 1.182 47 A CA 1.841 53.903 52.037 0.043 0.000 0.633 47 A CB -1.082 17.934 19.000 0.026 0.000 0.819 47 A HN 0.536 nan 8.150 nan 0.000 0.448 48 C N -0.650 118.676 119.300 0.044 0.000 2.453 48 C HA -0.078 4.382 4.460 0.000 0.000 0.277 48 C C 2.671 177.733 174.990 0.119 0.000 1.262 48 C CA 1.142 60.204 59.018 0.072 0.000 1.718 48 C CB -1.241 26.512 27.740 0.021 0.000 2.031 48 C HN 0.675 nan 8.230 nan 0.000 0.480 49 E N 0.275 120.515 120.200 0.066 0.000 2.150 49 E HA -0.168 4.182 4.350 0.000 0.000 0.193 49 E C 2.308 178.943 176.600 0.058 0.000 0.985 49 E CA 0.837 57.269 56.400 0.054 0.000 0.814 49 E CB -0.227 29.487 29.700 0.024 0.000 0.752 49 E HN 0.613 nan 8.360 nan 0.000 0.466 50 R N 0.030 120.571 120.500 0.068 0.000 2.075 50 R HA -0.150 4.190 4.340 0.000 0.000 0.232 50 R C 2.309 178.652 176.300 0.072 0.000 1.126 50 R CA 1.339 57.472 56.100 0.056 0.000 0.963 50 R CB -0.428 29.907 30.300 0.058 0.000 0.858 50 R HN 0.222 nan 8.270 nan 0.000 0.435 51 Y N 2.174 122.475 120.300 0.003 0.000 2.030 51 Y HA -0.275 4.275 4.550 0.000 0.000 0.274 51 Y C 2.028 177.930 175.900 0.004 0.000 1.153 51 Y CA 1.977 60.080 58.100 0.005 0.000 1.115 51 Y CB -0.502 37.964 38.460 0.009 0.000 0.969 51 Y HN 0.067 nan 8.280 nan 0.000 0.488 52 L N 0.220 121.434 121.223 -0.016 0.000 2.362 52 L HA 0.161 4.502 4.340 0.000 0.000 0.219 52 L C 1.949 178.743 176.870 -0.127 0.000 1.134 52 L CA 1.816 56.578 54.840 -0.130 0.000 0.807 52 L CB -1.093 41.007 42.059 0.067 0.000 0.927 52 L HN 0.203 nan 8.230 nan 0.000 0.447 53 A N -0.437 122.335 122.820 -0.080 0.000 1.924 53 A HA 0.204 4.524 4.320 0.000 0.000 0.211 53 A C 2.000 179.535 177.584 -0.082 0.000 1.198 53 A CA 1.049 53.050 52.037 -0.061 0.000 0.657 53 A CB -0.321 18.664 19.000 -0.025 0.000 0.852 53 A HN 0.356 nan 8.150 nan 0.000 0.454 54 L N -0.899 120.267 121.223 -0.094 0.000 2.316 54 L HA 0.137 4.477 4.340 0.000 0.000 0.207 54 L C 1.272 178.066 176.870 -0.126 0.000 1.070 54 L CA 0.417 55.206 54.840 -0.085 0.000 0.820 54 L CB -1.665 40.368 42.059 -0.043 0.000 0.992 54 L HN 0.421 nan 8.230 nan 0.000 0.466 55 C N 1.979 121.142 119.300 -0.229 0.000 2.601 55 C HA 0.081 4.541 4.460 0.000 0.000 0.405 55 C C 1.895 176.762 174.990 -0.206 0.000 1.441 55 C CA 0.229 59.093 59.018 -0.258 0.000 1.555 55 C CB -0.570 26.843 27.740 -0.543 0.000 2.450 55 C HN 0.480 nan 8.230 nan 0.000 0.614 56 T N 3.809 118.292 114.554 -0.117 0.000 3.129 56 T HA 0.021 4.371 4.350 0.000 0.000 0.251 56 T C 1.139 175.796 174.700 -0.071 0.000 1.117 56 T CA 0.812 62.861 62.100 -0.085 0.000 1.034 56 T CB -0.071 68.764 68.868 -0.054 0.000 0.968 56 T HN 0.836 nan 8.240 nan 0.000 0.526 57 E N 1.462 121.618 120.200 -0.074 0.000 2.526 57 E HA 0.123 4.474 4.350 0.000 0.000 0.208 57 E C 0.691 177.270 176.600 -0.035 0.000 0.997 57 E CA -0.214 56.162 56.400 -0.040 0.000 0.961 57 E CB 0.462 30.154 29.700 -0.014 0.000 1.030 57 E HN 0.439 nan 8.360 nan 0.000 0.483 58 S N 1.260 116.910 115.700 -0.084 0.000 2.576 58 S HA 0.167 4.637 4.470 0.000 0.000 0.272 58 S C 0.507 175.097 174.600 -0.017 0.000 1.352 58 S CA -0.553 57.620 58.200 -0.045 0.000 1.021 58 S CB 1.212 64.285 63.200 -0.212 0.000 0.887 58 S HN 0.124 nan 8.310 nan 0.000 0.542 59 S N 1.392 117.105 115.700 0.022 0.000 2.767 59 S HA 0.467 4.937 4.470 0.000 0.000 0.300 59 S C 0.958 175.568 174.600 0.016 0.000 1.123 59 S CA -1.029 57.176 58.200 0.009 0.000 0.992 59 S CB 1.160 64.363 63.200 0.005 0.000 1.138 59 S HN 0.853 nan 8.310 nan 0.000 0.550 60 R N 0.355 120.861 120.500 0.010 0.000 2.073 60 R HA -0.145 4.195 4.340 0.000 0.000 0.234 60 R C 2.225 178.545 176.300 0.034 0.000 1.134 60 R CA 1.975 58.086 56.100 0.018 0.000 0.952 60 R CB -0.636 29.671 30.300 0.012 0.000 0.850 60 R HN 0.871 nan 8.270 nan 0.000 0.433 61 E N 0.674 120.883 120.200 0.015 0.000 2.049 61 E HA -0.251 4.099 4.350 0.000 0.000 0.198 61 E C 1.938 178.522 176.600 -0.028 0.000 1.007 61 E CA 2.082 58.478 56.400 -0.006 0.000 0.809 61 E CB -0.099 29.559 29.700 -0.070 0.000 0.749 61 E HN 0.450 nan 8.360 nan 0.000 0.450 62 Q N -0.371 119.417 119.800 -0.021 0.000 2.124 62 Q HA -0.095 4.245 4.340 0.000 0.000 0.202 62 Q C 2.446 178.572 176.000 0.211 0.000 0.977 62 Q CA 1.404 57.241 55.803 0.056 0.000 0.850 62 Q CB -0.145 28.689 28.738 0.160 0.000 0.901 62 Q HN 0.219 nan 8.270 nan 0.000 0.429 63 R N 0.412 121.015 120.500 0.172 0.000 2.092 63 R HA -0.116 4.225 4.340 0.000 0.000 0.231 63 R C 2.407 178.788 176.300 0.136 0.000 1.119 63 R CA 1.053 57.248 56.100 0.158 0.000 0.970 63 R CB -0.167 30.172 30.300 0.064 0.000 0.864 63 R HN 0.287 nan 8.270 nan 0.000 0.440 64 Q N 0.507 120.384 119.800 0.129 0.000 2.119 64 Q HA -0.190 4.150 4.340 0.000 0.000 0.201 64 Q C 1.376 177.454 176.000 0.130 0.000 0.972 64 Q CA 1.763 57.633 55.803 0.112 0.000 0.847 64 Q CB -0.025 28.780 28.738 0.112 0.000 0.903 64 Q HN 0.434 nan 8.270 nan 0.000 0.433 65 H N 0.109 119.186 119.070 0.011 0.000 2.326 65 H HA 0.052 4.608 4.556 0.000 0.000 0.301 65 H C 1.888 177.218 175.328 0.003 0.000 1.081 65 H CA 1.897 57.944 56.048 -0.001 0.000 1.334 65 H CB -0.254 29.513 29.762 0.009 0.000 1.385 65 H HN 0.423 nan 8.280 nan 0.000 0.504 66 A N -0.042 122.878 122.820 0.166 0.000 1.968 66 A HA 0.003 4.323 4.320 0.000 0.000 0.217 66 A C 2.657 180.288 177.584 0.078 0.000 1.169 66 A CA 1.336 53.438 52.037 0.108 0.000 0.638 66 A CB -0.947 18.180 19.000 0.212 0.000 0.812 66 A HN 0.487 nan 8.150 nan 0.000 0.446 67 G N -0.135 108.711 108.800 0.078 0.000 2.402 67 G HA2 -0.178 3.782 3.960 0.000 0.000 0.216 67 G HA3 -0.178 3.782 3.960 0.000 0.000 0.216 67 G C 1.082 175.980 174.900 -0.004 0.000 1.162 67 G CA 1.139 46.260 45.100 0.036 0.000 0.777 67 G HN 0.434 nan 8.290 nan 0.000 0.539 68 D N -0.316 120.066 120.400 -0.030 0.000 2.183 68 D HA -0.076 4.564 4.640 0.000 0.000 0.203 68 D C 2.325 178.586 176.300 -0.065 0.000 0.969 68 D CA 0.648 54.602 54.000 -0.077 0.000 0.842 68 D CB -0.485 40.216 40.800 -0.165 0.000 0.957 68 D HN 0.275 nan 8.370 nan 0.000 0.484 69 C N 0.850 120.124 119.300 -0.042 0.000 2.435 69 C HA 0.100 4.560 4.460 0.000 0.000 0.279 69 C C 2.798 177.749 174.990 -0.064 0.000 1.321 69 C CA 1.090 60.089 59.018 -0.030 0.000 1.752 69 C CB -0.976 26.761 27.740 -0.005 0.000 1.959 69 C HN 0.308 nan 8.230 nan 0.000 0.500 70 A N 0.518 123.311 122.820 -0.046 0.000 1.873 70 A HA -0.144 4.176 4.320 0.000 0.000 0.215 70 A C 1.903 179.450 177.584 -0.062 0.000 1.186 70 A CA 2.159 54.163 52.037 -0.055 0.000 0.616 70 A CB -0.714 18.273 19.000 -0.021 0.000 0.823 70 A HN 0.616 nan 8.150 nan 0.000 0.442 71 D N -0.034 120.340 120.400 -0.044 0.000 2.144 71 D HA -0.078 4.562 4.640 0.000 0.000 0.200 71 D C 1.942 178.219 176.300 -0.038 0.000 0.978 71 D CA 0.851 54.830 54.000 -0.036 0.000 0.833 71 D CB -0.303 40.480 40.800 -0.028 0.000 0.961 71 D HN 0.436 nan 8.370 nan 0.000 0.470 72 L N 0.196 121.395 121.223 -0.040 0.000 2.056 72 L HA -0.154 4.186 4.340 0.000 0.000 0.207 72 L C 2.537 179.370 176.870 -0.061 0.000 1.078 72 L CA 0.783 55.613 54.840 -0.017 0.000 0.749 72 L CB -0.228 41.848 42.059 0.028 0.000 0.901 72 L HN 0.101 nan 8.230 nan 0.000 0.433 73 C N -0.871 118.329 119.300 -0.166 0.000 2.432 73 C HA -0.122 4.338 4.460 0.000 0.000 0.280 73 C C 2.929 177.820 174.990 -0.166 0.000 1.353 73 C CA 0.480 59.306 59.018 -0.319 0.000 1.766 73 C CB -0.888 26.557 27.740 -0.491 0.000 1.924 73 C HN 0.435 nan 8.230 nan 0.000 0.509 74 R N 0.808 121.251 120.500 -0.096 0.000 2.070 74 R HA -0.109 4.231 4.340 0.000 0.000 0.233 74 R C 2.056 178.345 176.300 -0.018 0.000 1.137 74 R CA 1.464 57.534 56.100 -0.049 0.000 0.945 74 R CB -0.689 29.591 30.300 -0.034 0.000 0.845 74 R HN 0.430 nan 8.270 nan 0.000 0.430 75 L N 0.373 121.593 121.223 -0.005 0.000 1.989 75 L HA -0.100 4.240 4.340 0.000 0.000 0.211 75 L C 2.189 179.087 176.870 0.047 0.000 1.071 75 L CA 2.375 57.231 54.840 0.027 0.000 0.749 75 L CB -0.899 41.183 42.059 0.038 0.000 0.890 75 L HN 0.292 nan 8.230 nan 0.000 0.431 76 A N -0.362 122.489 122.820 0.053 0.000 1.865 76 A HA -0.167 4.153 4.320 0.000 0.000 0.217 76 A C 2.476 180.113 177.584 0.089 0.000 1.191 76 A CA 2.244 54.343 52.037 0.104 0.000 0.623 76 A CB -1.402 17.706 19.000 0.180 0.000 0.826 76 A HN 0.636 nan 8.150 nan 0.000 0.444 77 A N -0.915 121.933 122.820 0.047 0.000 1.908 77 A HA -0.073 4.247 4.320 0.000 0.000 0.218 77 A C 2.119 179.725 177.584 0.037 0.000 1.181 77 A CA 1.814 53.877 52.037 0.043 0.000 0.627 77 A CB -0.611 18.393 19.000 0.006 0.000 0.818 77 A HN 0.496 nan 8.150 nan 0.000 0.445 78 L N -0.341 120.900 121.223 0.029 0.000 2.046 78 L HA -0.105 4.236 4.340 0.000 0.000 0.208 78 L C 2.345 179.235 176.870 0.032 0.000 1.077 78 L CA 1.621 56.477 54.840 0.026 0.000 0.747 78 L CB -0.413 41.660 42.059 0.024 0.000 0.896 78 L HN 0.424 nan 8.230 nan 0.000 0.432 79 L N -2.115 119.138 121.223 0.050 0.000 2.240 79 L HA -0.132 4.208 4.340 0.000 0.000 0.211 79 L C 2.195 179.092 176.870 0.046 0.000 1.106 79 L CA -0.004 54.868 54.840 0.052 0.000 0.793 79 L CB -0.429 41.684 42.059 0.090 0.000 0.927 79 L HN 0.235 nan 8.230 nan 0.000 0.446 80 L N 0.148 121.404 121.223 0.056 0.000 2.056 80 L HA -0.142 4.198 4.340 0.000 0.000 0.207 80 L C 2.467 179.357 176.870 0.032 0.000 1.078 80 L CA 1.638 56.509 54.840 0.053 0.000 0.749 80 L CB -0.852 41.251 42.059 0.074 0.000 0.901 80 L HN 0.237 nan 8.230 nan 0.000 0.433 81 E N -0.657 119.560 120.200 0.028 0.000 2.058 81 E HA -0.199 4.151 4.350 0.000 0.000 0.194 81 E C 2.025 178.628 176.600 0.005 0.000 0.997 81 E CA 1.058 57.467 56.400 0.016 0.000 0.801 81 E CB -0.102 29.606 29.700 0.013 0.000 0.746 81 E HN 0.381 nan 8.360 nan 0.000 0.450 82 R N 0.352 120.852 120.500 -0.001 0.000 2.323 82 R HA 0.082 4.422 4.340 0.000 0.000 0.198 82 R C 0.170 176.454 176.300 -0.026 0.000 0.988 82 R CA 0.038 56.128 56.100 -0.017 0.000 1.041 82 R CB 0.109 30.393 30.300 -0.027 0.000 0.926 82 R HN -0.049 nan 8.270 nan 0.000 0.476 83 R N 0.719 121.212 120.500 -0.011 0.000 3.516 83 R HA -0.140 4.200 4.340 0.000 0.000 0.271 83 R C -0.383 175.898 176.300 -0.032 0.000 1.098 83 R CA 0.696 56.789 56.100 -0.012 0.000 0.732 83 R CB -2.463 27.828 30.300 -0.015 0.000 1.152 83 R HN 0.209 nan 8.270 nan 0.000 0.455 84 S N 0.651 116.330 115.700 -0.036 0.000 2.549 84 S HA 0.198 4.668 4.470 0.000 0.000 0.286 84 S C -0.615 173.952 174.600 -0.055 0.000 1.314 84 S CA -0.679 57.470 58.200 -0.086 0.000 1.062 84 S CB 0.892 64.055 63.200 -0.062 0.000 0.865 84 S HN 0.255 nan 8.310 nan 0.000 0.498 85 P HA 0.017 nan 4.420 nan 0.000 0.234 85 P C 0.310 177.730 177.300 0.199 0.000 1.167 85 P CA 0.707 63.794 63.100 -0.022 0.000 0.763 85 P CB 0.006 31.649 31.700 -0.094 0.000 0.835 86 W N -0.369 120.938 121.300 0.011 0.000 3.177 86 W HA 0.453 5.113 4.660 0.000 0.000 0.309 86 W C 2.169 178.699 176.519 0.019 0.000 1.224 86 W CA -0.394 56.959 57.345 0.013 0.000 1.718 86 W CB -1.294 28.175 29.460 0.014 0.000 1.078 86 W HN -0.025 nan 8.180 nan 0.000 0.618 87 A N 2.502 125.446 122.820 0.207 0.000 1.892 87 A HA -0.200 4.120 4.320 0.000 0.000 0.218 87 A C 0.274 177.931 177.584 0.122 0.000 1.188 87 A CA 2.121 54.243 52.037 0.142 0.000 0.631 87 A CB -1.940 17.116 19.000 0.092 0.000 0.822 87 A HN 0.061 nan 8.150 nan 0.000 0.447 88 P HA -0.194 nan 4.420 nan 0.000 0.216 88 P C 1.549 178.886 177.300 0.061 0.000 1.150 88 P CA 2.075 65.216 63.100 0.067 0.000 0.843 88 P CB -0.213 31.519 31.700 0.054 0.000 0.787 89 A N 0.394 123.259 122.820 0.076 0.000 1.930 89 A HA -0.006 4.314 4.320 0.000 0.000 0.217 89 A C 2.480 180.096 177.584 0.053 0.000 1.175 89 A CA 2.030 54.092 52.037 0.041 0.000 0.627 89 A CB -1.406 17.600 19.000 0.011 0.000 0.815 89 A HN 0.253 nan 8.150 nan 0.000 0.443 90 A N -1.430 121.445 122.820 0.092 0.000 1.970 90 A HA -0.057 4.263 4.320 0.000 0.000 0.216 90 A C 2.200 179.859 177.584 0.126 0.000 1.170 90 A CA 1.389 53.489 52.037 0.104 0.000 0.645 90 A CB -1.029 18.045 19.000 0.124 0.000 0.816 90 A HN 0.560 nan 8.150 nan 0.000 0.447 91 C N -0.739 118.635 119.300 0.123 0.000 2.435 91 C HA -0.045 4.415 4.460 0.000 0.000 0.279 91 C C 2.603 177.640 174.990 0.080 0.000 1.321 91 C CA 1.121 60.226 59.018 0.145 0.000 1.752 91 C CB -0.926 26.860 27.740 0.076 0.000 1.959 91 C HN 0.767 nan 8.230 nan 0.000 0.500 92 E N 0.384 120.605 120.200 0.034 0.000 2.051 92 E HA -0.190 4.160 4.350 0.000 0.000 0.192 92 E C 2.184 178.780 176.600 -0.006 0.000 0.991 92 E CA 0.900 57.295 56.400 -0.008 0.000 0.799 92 E CB -0.211 29.479 29.700 -0.018 0.000 0.748 92 E HN 0.479 nan 8.360 nan 0.000 0.449 93 L N 0.760 121.999 121.223 0.026 0.000 2.027 93 L HA -0.104 4.236 4.340 0.000 0.000 0.206 93 L C 2.397 179.324 176.870 0.095 0.000 1.074 93 L CA 1.982 56.838 54.840 0.027 0.000 0.745 93 L CB -1.186 40.921 42.059 0.081 0.000 0.898 93 L HN 0.201 nan 8.230 nan 0.000 0.433 94 A N -0.171 122.757 122.820 0.180 0.000 1.902 94 A HA -0.138 4.182 4.320 0.000 0.000 0.217 94 A C 2.459 180.258 177.584 0.358 0.000 1.181 94 A CA 1.800 54.002 52.037 0.276 0.000 0.623 94 A CB -0.765 18.428 19.000 0.321 0.000 0.818 94 A HN 0.552 nan 8.150 nan 0.000 0.443 95 A N -0.356 122.632 122.820 0.280 0.000 1.933 95 A HA -0.158 4.163 4.320 0.000 0.000 0.218 95 A C 2.241 179.847 177.584 0.036 0.000 1.175 95 A CA 1.673 53.787 52.037 0.128 0.000 0.628 95 A CB -0.516 18.424 19.000 -0.099 0.000 0.814 95 A HN 0.564 nan 8.150 nan 0.000 0.444 96 R N -1.816 118.644 120.500 -0.067 0.000 2.083 96 R HA -0.197 4.143 4.340 0.000 0.000 0.237 96 R C 1.644 177.796 176.300 -0.247 0.000 1.137 96 R CA 2.098 58.063 56.100 -0.226 0.000 0.951 96 R CB -0.361 29.693 30.300 -0.410 0.000 0.851 96 R HN 0.569 nan 8.270 nan 0.000 0.434 97 Y N -0.485 119.831 120.300 0.026 0.000 2.490 97 Y HA 0.213 4.763 4.550 0.000 0.000 0.285 97 Y C 2.146 178.055 175.900 0.015 0.000 1.117 97 Y CA 0.377 58.469 58.100 -0.013 0.000 1.262 97 Y CB -0.189 38.240 38.460 -0.052 0.000 1.043 97 Y HN 0.201 nan 8.280 nan 0.000 0.553 98 A N 0.528 123.467 122.820 0.198 0.000 1.930 98 A HA -0.144 4.177 4.320 0.000 0.000 0.217 98 A C 2.072 179.736 177.584 0.133 0.000 1.175 98 A CA 1.890 54.037 52.037 0.182 0.000 0.627 98 A CB -1.016 18.183 19.000 0.331 0.000 0.815 98 A HN 0.475 nan 8.150 nan 0.000 0.443 99 L N -2.240 119.044 121.223 0.101 0.000 2.156 99 L HA 0.282 4.622 4.340 0.000 0.000 0.208 99 L C 2.316 179.235 176.870 0.081 0.000 1.095 99 L CA 1.793 56.674 54.840 0.067 0.000 0.770 99 L CB -1.146 40.931 42.059 0.030 0.000 0.914 99 L HN 0.142 nan 8.230 nan 0.000 0.439 100 A N -0.810 122.076 122.820 0.110 0.000 2.015 100 A HA -0.178 4.142 4.320 0.000 0.000 0.219 100 A C 2.440 180.174 177.584 0.249 0.000 1.163 100 A CA 1.504 53.642 52.037 0.168 0.000 0.646 100 A CB -1.318 17.801 19.000 0.199 0.000 0.806 100 A HN 0.675 nan 8.150 nan 0.000 0.448 101 C N -1.078 118.337 119.300 0.192 0.000 2.475 101 C HA 0.268 4.729 4.460 0.000 0.000 0.279 101 C C 3.142 178.166 174.990 0.057 0.000 1.322 101 C CA 0.852 59.974 59.018 0.173 0.000 1.734 101 C CB -1.163 26.635 27.740 0.095 0.000 2.005 101 C HN 0.671 nan 8.230 nan 0.000 0.495 102 A N 0.152 122.999 122.820 0.045 0.000 1.972 102 A HA -0.169 4.151 4.320 0.000 0.000 0.219 102 A C 2.005 179.591 177.584 0.002 0.000 1.169 102 A CA 1.851 53.892 52.037 0.007 0.000 0.635 102 A CB -0.551 18.463 19.000 0.024 0.000 0.810 102 A HN 0.782 nan 8.150 nan 0.000 0.446 103 E N -0.944 119.275 120.200 0.032 0.000 2.046 103 E HA -0.128 4.222 4.350 0.000 0.000 0.190 103 E C 2.305 178.905 176.600 -0.001 0.000 0.982 103 E CA 0.969 57.382 56.400 0.022 0.000 0.800 103 E CB -0.096 29.630 29.700 0.043 0.000 0.756 103 E HN 0.383 nan 8.360 nan 0.000 0.449 104 R N -0.187 120.311 120.500 -0.003 0.000 2.148 104 R HA 0.009 4.349 4.340 0.000 0.000 0.223 104 R C 1.819 178.062 176.300 -0.094 0.000 1.088 104 R CA 0.857 56.906 56.100 -0.085 0.000 0.985 104 R CB -0.091 30.052 30.300 -0.262 0.000 0.880 104 R HN 0.192 nan 8.270 nan 0.000 0.451 105 C N 0.002 119.232 119.300 -0.117 0.000 2.799 105 C HA 0.194 4.654 4.460 0.000 0.000 0.267 105 C C 0.384 175.276 174.990 -0.165 0.000 1.257 105 C CA -1.061 57.823 59.018 -0.224 0.000 1.702 105 C CB -0.569 26.862 27.740 -0.514 0.000 1.934 105 C HN 0.371 nan 8.230 nan 0.000 0.594 106 D N 0.644 120.991 120.400 -0.088 0.000 2.449 106 D HA 0.440 5.080 4.640 0.000 0.000 0.236 106 D C 0.359 176.648 176.300 -0.018 0.000 1.149 106 D CA 1.531 55.502 54.000 -0.048 0.000 0.878 106 D CB 0.636 41.421 40.800 -0.025 0.000 1.198 106 D HN 0.475 nan 8.370 nan 0.000 0.446 107 G N 1.734 110.534 108.800 -0.001 0.000 2.506 107 G HA2 0.190 4.151 3.960 0.000 0.000 0.292 107 G HA3 0.190 4.151 3.960 0.000 0.000 0.292 107 G C -0.225 174.688 174.900 0.021 0.000 1.425 107 G CA -0.545 44.566 45.100 0.019 0.000 0.788 107 G HN 0.373 nan 8.290 nan 0.000 0.490 108 D N -0.131 120.283 120.400 0.023 0.000 2.234 108 D HA 0.072 4.712 4.640 0.000 0.000 0.205 108 D C 0.780 177.096 176.300 0.027 0.000 0.962 108 D CA 0.705 54.718 54.000 0.021 0.000 0.855 108 D CB 0.314 41.124 40.800 0.017 0.000 0.951 108 D HN 0.495 nan 8.370 nan 0.000 0.500 109 E N 1.663 121.885 120.200 0.037 0.000 2.392 109 E HA -0.007 4.343 4.350 0.000 0.000 0.264 109 E C -1.399 175.230 176.600 0.049 0.000 1.024 109 E CA -1.113 55.313 56.400 0.043 0.000 0.903 109 E CB 0.813 30.546 29.700 0.055 0.000 0.963 109 E HN 0.092 nan 8.360 nan 0.000 0.432 110 P HA -0.226 nan 4.420 nan 0.000 0.215 110 P C 1.338 178.676 177.300 0.062 0.000 1.157 110 P CA 1.143 64.269 63.100 0.043 0.000 0.874 110 P CB 0.200 31.921 31.700 0.034 0.000 0.790 111 L N -0.171 121.104 121.223 0.086 0.000 2.191 111 L HA -0.106 4.234 4.340 0.000 0.000 0.212 111 L C 2.425 179.420 176.870 0.209 0.000 1.103 111 L CA 1.765 56.690 54.840 0.142 0.000 0.769 111 L CB -1.046 41.096 42.059 0.138 0.000 0.908 111 L HN -0.057 nan 8.230 nan 0.000 0.438 112 E N -1.095 119.201 120.200 0.160 0.000 2.086 112 E HA -0.146 4.204 4.350 0.000 0.000 0.190 112 E C 2.167 178.767 176.600 -0.001 0.000 0.975 112 E CA 0.789 57.243 56.400 0.089 0.000 0.813 112 E CB -0.005 29.757 29.700 0.104 0.000 0.768 112 E HN 0.538 nan 8.360 nan 0.000 0.457 113 R N 1.091 121.604 120.500 0.021 0.000 2.119 113 R HA -0.005 4.336 4.340 0.000 0.000 0.222 113 R C 1.705 178.009 176.300 0.007 0.000 1.088 113 R CA 1.065 57.170 56.100 0.007 0.000 0.984 113 R CB -0.242 30.067 30.300 0.015 0.000 0.884 113 R HN 0.066 nan 8.270 nan 0.000 0.447 114 E N 0.825 121.038 120.200 0.021 0.000 2.051 114 E HA -0.218 4.132 4.350 0.000 0.000 0.192 114 E C 2.222 178.827 176.600 0.009 0.000 0.991 114 E CA 1.536 57.950 56.400 0.023 0.000 0.799 114 E CB -0.257 29.466 29.700 0.038 0.000 0.748 114 E HN 0.419 nan 8.360 nan 0.000 0.449 115 C N 0.823 120.117 119.300 -0.009 0.000 2.455 115 C HA -0.122 4.338 4.460 0.000 0.000 0.281 115 C C 2.964 177.919 174.990 -0.058 0.000 1.237 115 C CA 1.427 60.413 59.018 -0.054 0.000 1.726 115 C CB -1.032 26.601 27.740 -0.178 0.000 2.068 115 C HN 0.504 nan 8.230 nan 0.000 0.466 116 A N 0.304 123.078 122.820 -0.077 0.000 1.948 116 A HA 0.007 4.327 4.320 0.000 0.000 0.220 116 A C 2.445 180.025 177.584 -0.005 0.000 1.177 116 A CA 2.459 54.468 52.037 -0.045 0.000 0.636 116 A CB -1.504 17.469 19.000 -0.046 0.000 0.815 116 A HN 0.818 nan 8.150 nan 0.000 0.449 117 G N -0.858 107.943 108.800 0.001 0.000 2.402 117 G HA2 0.068 4.028 3.960 0.000 0.000 0.216 117 G HA3 0.068 4.028 3.960 0.000 0.000 0.216 117 G C 1.754 176.674 174.900 0.033 0.000 1.162 117 G CA 1.284 46.394 45.100 0.016 0.000 0.777 117 G HN 0.813 nan 8.290 nan 0.000 0.539 118 A N 0.018 122.858 122.820 0.033 0.000 1.933 118 A HA -0.077 4.243 4.320 0.000 0.000 0.218 118 A C 2.573 180.213 177.584 0.093 0.000 1.175 118 A CA 1.794 53.863 52.037 0.053 0.000 0.628 118 A CB -0.985 18.034 19.000 0.033 0.000 0.814 118 A HN 0.419 nan 8.150 nan 0.000 0.444 119 C N -0.687 118.657 119.300 0.075 0.000 2.432 119 C HA -0.077 4.383 4.460 0.000 0.000 0.277 119 C C 2.905 177.984 174.990 0.148 0.000 1.249 119 C CA 0.950 60.044 59.018 0.125 0.000 1.725 119 C CB -1.147 26.637 27.740 0.074 0.000 2.028 119 C HN 0.561 nan 8.230 nan 0.000 0.477 120 R N 0.988 121.536 120.500 0.080 0.000 2.080 120 R HA -0.107 4.233 4.340 0.000 0.000 0.236 120 R C 2.268 178.598 176.300 0.049 0.000 1.137 120 R CA 1.281 57.412 56.100 0.051 0.000 0.943 120 R CB -0.747 29.570 30.300 0.028 0.000 0.846 120 R HN 0.624 nan 8.270 nan 0.000 0.431 121 R N -0.171 120.367 120.500 0.065 0.000 2.105 121 R HA -0.150 4.190 4.340 0.000 0.000 0.239 121 R C 2.254 178.600 176.300 0.076 0.000 1.135 121 R CA 1.528 57.663 56.100 0.059 0.000 0.967 121 R CB -0.481 29.858 30.300 0.066 0.000 0.861 121 R HN 0.185 nan 8.270 nan 0.000 0.442 122 F N 1.209 121.161 119.950 0.003 0.000 2.113 122 F HA -0.161 4.366 4.527 -0.000 0.000 0.297 122 F C 2.041 177.843 175.800 0.003 0.000 1.103 122 F CA 1.126 59.129 58.000 0.005 0.000 1.248 122 F CB -0.458 38.547 39.000 0.009 0.000 0.999 122 F HN -0.299 nan 8.300 nan 0.000 0.475 123 V N 0.737 120.516 119.914 -0.224 0.000 2.332 123 V HA -0.273 3.847 4.120 0.000 0.000 0.248 123 V C 2.550 178.493 176.094 -0.251 0.000 1.055 123 V CA 2.222 64.348 62.300 -0.290 0.000 1.038 123 V CB -0.667 31.111 31.823 -0.075 0.000 0.651 123 V HN 0.338 nan 8.190 nan 0.000 0.450 124 E N 0.093 120.205 120.200 -0.146 0.000 2.110 124 E HA -0.172 4.179 4.350 0.000 0.000 0.193 124 E C 2.308 178.829 176.600 -0.130 0.000 0.988 124 E CA 1.465 57.802 56.400 -0.106 0.000 0.804 124 E CB -0.285 29.384 29.700 -0.052 0.000 0.745 124 E HN 0.575 nan 8.360 nan 0.000 0.458 125 A N 0.094 122.817 122.820 -0.162 0.000 2.121 125 A HA -0.129 4.191 4.320 0.000 0.000 0.218 125 A C 2.430 179.900 177.584 -0.190 0.000 1.154 125 A CA 0.849 52.803 52.037 -0.139 0.000 0.679 125 A CB -0.495 18.457 19.000 -0.080 0.000 0.795 125 A HN 0.308 nan 8.150 nan 0.000 0.458 126 C N -0.978 118.134 119.300 -0.315 0.000 2.485 126 C HA 0.038 4.498 4.460 0.000 0.000 0.277 126 C C 2.707 177.604 174.990 -0.155 0.000 1.376 126 C CA 0.155 59.008 59.018 -0.276 0.000 1.759 126 C CB -1.016 26.479 27.740 -0.408 0.000 1.970 126 C HN 0.579 nan 8.230 nan 0.000 0.509 127 R N 1.642 122.060 120.500 -0.137 0.000 2.133 127 R HA -0.166 4.174 4.340 0.000 0.000 0.245 127 R C -0.205 176.057 176.300 -0.063 0.000 1.137 127 R CA 1.956 58.002 56.100 -0.089 0.000 0.947 127 R CB -2.321 27.934 30.300 -0.075 0.000 0.865 127 R HN 0.493 nan 8.270 nan 0.000 0.437 128 P HA -0.090 nan 4.420 nan 0.000 0.225 128 P C 0.952 178.234 177.300 -0.030 0.000 1.148 128 P CA 1.165 64.243 63.100 -0.037 0.000 0.779 128 P CB -0.006 31.675 31.700 -0.032 0.000 0.780 129 L N -1.119 120.081 121.223 -0.038 0.000 2.791 129 L HA 0.291 4.631 4.340 0.000 0.000 0.239 129 L C 0.857 177.715 176.870 -0.020 0.000 1.203 129 L CA -0.043 54.784 54.840 -0.023 0.000 1.002 129 L CB -0.159 41.888 42.059 -0.019 0.000 1.295 129 L HN -0.084 nan 8.230 nan 0.000 0.504 130 L N 0.000 121.206 121.223 -0.028 0.000 2.949 130 L HA 0.000 4.340 4.340 0.000 0.000 0.249 130 L CA 0.000 54.825 54.840 -0.024 0.000 0.813 130 L CB 0.000 42.035 42.059 -0.039 0.000 0.961 130 L HN 0.000 nan 8.230 nan 0.000 0.502