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_E 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 0.000 176.005 176.000 0.008 0.000 1.003 31 Q CA 0.000 55.808 55.803 0.008 0.000 1.022 31 Q CB 0.000 28.742 28.738 0.006 0.000 1.108 32 A N 2.477 125.302 122.820 0.008 0.000 2.425 32 A HA 0.425 4.744 4.320 -0.001 0.000 0.249 32 A C -1.633 175.956 177.584 0.010 0.000 1.084 32 A CA -0.375 51.667 52.037 0.007 0.000 0.781 32 A CB -0.065 18.939 19.000 0.007 0.000 1.019 32 A HN 0.334 nan 8.150 nan 0.000 0.490 33 P HA -0.220 nan 4.420 nan 0.000 0.217 33 P C 0.713 178.021 177.300 0.013 0.000 1.151 33 P CA 1.644 64.747 63.100 0.006 0.000 0.849 33 P CB 0.253 31.953 31.700 -0.001 0.000 0.787 34 E N -0.259 119.950 120.200 0.017 0.000 2.110 34 E HA -0.184 4.165 4.350 -0.001 0.000 0.193 34 E C 2.119 178.741 176.600 0.035 0.000 0.988 34 E CA 1.117 57.533 56.400 0.027 0.000 0.804 34 E CB -0.603 29.110 29.700 0.022 0.000 0.745 34 E HN 0.275 nan 8.360 nan 0.000 0.458 35 E N 0.478 120.695 120.200 0.028 0.000 2.072 35 E HA -0.079 4.271 4.350 -0.001 0.000 0.190 35 E C 1.799 178.422 176.600 0.038 0.000 0.982 35 E CA 1.091 57.509 56.400 0.030 0.000 0.803 35 E CB 0.078 29.790 29.700 0.020 0.000 0.755 35 E HN 0.063 nan 8.360 nan 0.000 0.453 36 R N -0.609 119.911 120.500 0.034 0.000 2.075 36 R HA -0.074 4.266 4.340 -0.001 0.000 0.232 36 R C 2.657 178.995 176.300 0.064 0.000 1.126 36 R CA 1.324 57.447 56.100 0.039 0.000 0.963 36 R CB -0.909 29.405 30.300 0.024 0.000 0.858 36 R HN 0.309 nan 8.270 nan 0.000 0.435 37 C N 0.595 119.936 119.300 0.067 0.000 2.429 37 C HA -0.060 4.399 4.460 -0.001 0.000 0.277 37 C C 2.746 177.851 174.990 0.192 0.000 1.262 37 C CA 0.805 59.893 59.018 0.117 0.000 1.733 37 C CB -0.761 27.025 27.740 0.078 0.000 2.010 37 C HN 0.455 nan 8.230 nan 0.000 0.483 38 R N -0.254 120.320 120.500 0.124 0.000 2.075 38 R HA -0.094 4.245 4.340 -0.001 0.000 0.232 38 R C 2.088 178.435 176.300 0.078 0.000 1.126 38 R CA 1.465 57.625 56.100 0.100 0.000 0.963 38 R CB -0.464 29.873 30.300 0.063 0.000 0.858 38 R HN 0.413 nan 8.270 nan 0.000 0.435 39 L N 0.976 122.241 121.223 0.070 0.000 2.042 39 L HA -0.091 4.249 4.340 -0.001 0.000 0.210 39 L C 2.468 179.379 176.870 0.068 0.000 1.076 39 L CA 2.136 57.008 54.840 0.054 0.000 0.749 39 L CB -0.937 41.149 42.059 0.045 0.000 0.893 39 L HN 0.318 nan 8.230 nan 0.000 0.432 40 A N -1.229 121.661 122.820 0.116 0.000 1.930 40 A HA -0.070 4.249 4.320 -0.001 0.000 0.217 40 A C 2.449 180.114 177.584 0.136 0.000 1.175 40 A CA 1.526 53.657 52.037 0.157 0.000 0.627 40 A CB -0.817 18.321 19.000 0.231 0.000 0.815 40 A HN 0.426 nan 8.150 nan 0.000 0.443 41 A N -0.517 122.374 122.820 0.118 0.000 1.902 41 A HA -0.223 4.096 4.320 -0.001 0.000 0.217 41 A C 2.123 179.623 177.584 -0.141 0.000 1.181 41 A CA 1.662 53.583 52.037 -0.194 0.000 0.623 41 A CB -0.570 18.341 19.000 -0.148 0.000 0.818 41 A HN 0.647 nan 8.150 nan 0.000 0.443 42 Q N -0.766 119.007 119.800 -0.045 0.000 2.124 42 Q HA -0.089 4.250 4.340 -0.001 0.000 0.202 42 Q C 2.412 178.395 176.000 -0.027 0.000 0.977 42 Q CA 1.283 57.065 55.803 -0.035 0.000 0.850 42 Q CB -0.365 28.368 28.738 -0.008 0.000 0.901 42 Q HN 0.690 nan 8.270 nan 0.000 0.429 43 A N 0.315 123.130 122.820 -0.007 0.000 1.930 43 A HA -0.200 4.120 4.320 -0.001 0.000 0.217 43 A C 2.282 179.860 177.584 -0.009 0.000 1.175 43 A CA 1.302 53.342 52.037 0.004 0.000 0.627 43 A CB -1.076 17.939 19.000 0.025 0.000 0.815 43 A HN 0.568 nan 8.150 nan 0.000 0.443 44 C N -0.521 118.757 119.300 -0.036 0.000 2.446 44 C HA -0.018 4.442 4.460 -0.001 0.000 0.277 44 C C 2.544 177.493 174.990 -0.067 0.000 1.275 44 C CA 0.997 59.979 59.018 -0.060 0.000 1.727 44 C CB -1.374 26.280 27.740 -0.143 0.000 2.010 44 C HN 0.594 nan 8.230 nan 0.000 0.486 45 I N 0.465 120.982 120.570 -0.088 0.000 2.226 45 I HA -0.186 3.984 4.170 -0.001 0.000 0.245 45 I C 2.877 178.982 176.117 -0.020 0.000 1.100 45 I CA 1.623 62.886 61.300 -0.062 0.000 1.374 45 I CB -0.490 37.469 38.000 -0.068 0.000 1.057 45 I HN 0.330 nan 8.210 nan 0.000 0.413 46 R N 0.590 121.082 120.500 -0.013 0.000 2.066 46 R HA -0.099 4.240 4.340 -0.001 0.000 0.232 46 R C 2.440 178.754 176.300 0.023 0.000 1.131 46 R CA 1.546 57.649 56.100 0.005 0.000 0.955 46 R CB -0.461 29.842 30.300 0.005 0.000 0.851 46 R HN 0.354 nan 8.270 nan 0.000 0.432 47 A N 0.061 122.894 122.820 0.022 0.000 1.969 47 A HA -0.138 4.182 4.320 -0.001 0.000 0.218 47 A C 2.264 179.894 177.584 0.076 0.000 1.169 47 A CA 1.113 53.175 52.037 0.042 0.000 0.635 47 A CB -0.630 18.383 19.000 0.022 0.000 0.810 47 A HN 0.437 nan 8.150 nan 0.000 0.445 48 C N -0.636 118.696 119.300 0.054 0.000 2.446 48 C HA -0.049 4.411 4.460 -0.001 0.000 0.277 48 C C 2.675 177.750 174.990 0.143 0.000 1.275 48 C CA 1.127 60.202 59.018 0.095 0.000 1.727 48 C CB -1.054 26.710 27.740 0.039 0.000 2.010 48 C HN 0.683 nan 8.230 nan 0.000 0.486 49 E N 0.288 120.534 120.200 0.077 0.000 2.028 49 E HA -0.209 4.141 4.350 -0.001 0.000 0.191 49 E C 2.321 178.955 176.600 0.058 0.000 0.988 49 E CA 0.847 57.280 56.400 0.055 0.000 0.799 49 E CB -0.280 29.435 29.700 0.026 0.000 0.755 49 E HN 0.496 nan 8.360 nan 0.000 0.447 50 R N 0.055 120.593 120.500 0.063 0.000 2.117 50 R HA -0.229 4.111 4.340 -0.001 0.000 0.243 50 R C 2.305 178.650 176.300 0.074 0.000 1.143 50 R CA 1.519 57.652 56.100 0.055 0.000 0.968 50 R CB -0.295 30.040 30.300 0.057 0.000 0.863 50 R HN 0.232 nan 8.270 nan 0.000 0.444 51 Y N 1.465 121.766 120.300 0.002 0.000 2.060 51 Y HA -0.227 4.323 4.550 -0.000 0.000 0.276 51 Y C 1.863 177.765 175.900 0.003 0.000 1.127 51 Y CA 1.971 60.074 58.100 0.004 0.000 1.104 51 Y CB -0.649 37.816 38.460 0.008 0.000 0.983 51 Y HN 0.116 nan 8.280 nan 0.000 0.483 52 L N 0.123 121.267 121.223 -0.131 0.000 2.450 52 L HA 0.131 4.470 4.340 -0.001 0.000 0.224 52 L C 2.001 178.768 176.870 -0.171 0.000 1.149 52 L CA 1.817 56.511 54.840 -0.244 0.000 0.816 52 L CB -1.509 40.547 42.059 -0.004 0.000 0.932 52 L HN 0.230 nan 8.230 nan 0.000 0.449 53 A N -1.143 121.615 122.820 -0.104 0.000 2.095 53 A HA 0.340 4.659 4.320 -0.001 0.000 0.212 53 A C 1.935 179.470 177.584 -0.082 0.000 1.162 53 A CA 0.762 52.756 52.037 -0.071 0.000 0.753 53 A CB -0.149 18.833 19.000 -0.030 0.000 0.840 53 A HN 0.369 nan 8.150 nan 0.000 0.468 54 L N -1.648 119.512 121.223 -0.103 0.000 2.624 54 L HA 0.251 4.591 4.340 -0.001 0.000 0.222 54 L C 1.148 177.949 176.870 -0.115 0.000 1.046 54 L CA 0.280 55.071 54.840 -0.081 0.000 0.872 54 L CB -0.392 41.646 42.059 -0.036 0.000 1.190 54 L HN 0.372 nan 8.230 nan 0.000 0.487 55 C N 0.618 119.795 119.300 -0.206 0.000 2.596 55 C HA 0.121 4.581 4.460 -0.001 0.000 0.414 55 C C 1.835 176.718 174.990 -0.179 0.000 1.396 55 C CA 0.668 59.559 59.018 -0.213 0.000 1.698 55 C CB -0.175 27.298 27.740 -0.445 0.000 2.572 55 C HN 0.560 nan 8.230 nan 0.000 0.604 56 T N 3.483 117.979 114.554 -0.097 0.000 3.022 56 T HA 0.078 4.427 4.350 -0.001 0.000 0.250 56 T C 0.904 175.570 174.700 -0.056 0.000 1.060 56 T CA 0.473 62.529 62.100 -0.073 0.000 1.013 56 T CB 0.035 68.877 68.868 -0.044 0.000 0.982 56 T HN 0.775 nan 8.240 nan 0.000 0.508 57 E N 1.978 122.151 120.200 -0.045 0.000 2.451 57 E HA 0.152 4.502 4.350 -0.001 0.000 0.194 57 E C 0.291 176.885 176.600 -0.010 0.000 1.027 57 E CA -0.238 56.151 56.400 -0.017 0.000 0.914 57 E CB 0.269 29.973 29.700 0.006 0.000 1.054 57 E HN 0.398 nan 8.360 nan 0.000 0.461 58 S N 0.013 115.683 115.700 -0.050 0.000 2.545 58 S HA 0.416 4.886 4.470 -0.001 0.000 0.275 58 S C 0.565 175.156 174.600 -0.015 0.000 1.299 58 S CA -0.828 57.355 58.200 -0.028 0.000 1.048 58 S CB 1.356 64.455 63.200 -0.168 0.000 0.938 58 S HN 0.121 nan 8.310 nan 0.000 0.496 59 S N 2.395 118.103 115.700 0.015 0.000 2.671 59 S HA 0.353 4.823 4.470 -0.001 0.000 0.272 59 S C 1.325 175.932 174.600 0.012 0.000 1.174 59 S CA -0.806 57.397 58.200 0.006 0.000 1.004 59 S CB 0.520 63.722 63.200 0.004 0.000 1.077 59 S HN 0.930 nan 8.310 nan 0.000 0.553 60 R N 0.192 120.698 120.500 0.011 0.000 2.073 60 R HA 0.010 4.350 4.340 -0.001 0.000 0.229 60 R C 2.081 178.406 176.300 0.042 0.000 1.120 60 R CA 1.215 57.327 56.100 0.020 0.000 0.967 60 R CB -0.789 29.520 30.300 0.014 0.000 0.862 60 R HN 0.815 nan 8.270 nan 0.000 0.436 61 E N 1.412 121.632 120.200 0.033 0.000 2.085 61 E HA -0.247 4.103 4.350 -0.001 0.000 0.194 61 E C 2.052 178.684 176.600 0.053 0.000 0.994 61 E CA 1.606 58.035 56.400 0.049 0.000 0.801 61 E CB 0.031 29.722 29.700 -0.015 0.000 0.743 61 E HN 0.563 nan 8.360 nan 0.000 0.453 62 Q N -0.161 119.645 119.800 0.009 0.000 2.079 62 Q HA -0.115 4.225 4.340 -0.001 0.000 0.200 62 Q C 2.378 178.500 176.000 0.204 0.000 0.974 62 Q CA 1.104 56.942 55.803 0.059 0.000 0.840 62 Q CB -0.105 28.704 28.738 0.118 0.000 0.898 62 Q HN 0.198 nan 8.270 nan 0.000 0.430 63 R N 0.448 121.040 120.500 0.153 0.000 2.120 63 R HA -0.129 4.211 4.340 -0.001 0.000 0.234 63 R C 2.371 178.748 176.300 0.129 0.000 1.123 63 R CA 1.033 57.214 56.100 0.134 0.000 0.975 63 R CB -0.136 30.190 30.300 0.044 0.000 0.866 63 R HN 0.287 nan 8.270 nan 0.000 0.446 64 Q N 0.352 120.230 119.800 0.129 0.000 2.123 64 Q HA -0.164 4.175 4.340 -0.001 0.000 0.199 64 Q C 1.352 177.420 176.000 0.113 0.000 0.966 64 Q CA 1.685 57.549 55.803 0.101 0.000 0.845 64 Q CB 0.017 28.815 28.738 0.100 0.000 0.907 64 Q HN 0.429 nan 8.270 nan 0.000 0.439 65 H N 0.219 119.304 119.070 0.024 0.000 2.299 65 H HA 0.036 4.591 4.556 -0.001 0.000 0.302 65 H C 1.922 177.265 175.328 0.024 0.000 1.078 65 H CA 2.071 58.129 56.048 0.017 0.000 1.323 65 H CB -0.275 29.504 29.762 0.029 0.000 1.381 65 H HN 0.406 nan 8.280 nan 0.000 0.498 66 A N 0.046 122.983 122.820 0.194 0.000 1.930 66 A HA -0.067 4.252 4.320 -0.001 0.000 0.217 66 A C 2.678 180.315 177.584 0.089 0.000 1.175 66 A CA 1.555 53.673 52.037 0.137 0.000 0.627 66 A CB -1.130 18.029 19.000 0.264 0.000 0.815 66 A HN 0.508 nan 8.150 nan 0.000 0.443 67 G N -0.250 108.600 108.800 0.083 0.000 2.402 67 G HA2 -0.202 3.758 3.960 -0.001 0.000 0.216 67 G HA3 -0.202 3.758 3.960 -0.001 0.000 0.216 67 G C 1.107 176.006 174.900 -0.002 0.000 1.162 67 G CA 1.201 46.323 45.100 0.037 0.000 0.777 67 G HN 0.446 nan 8.290 nan 0.000 0.539 68 D N -0.402 119.981 120.400 -0.027 0.000 2.149 68 D HA -0.080 4.560 4.640 -0.001 0.000 0.201 68 D C 2.359 178.627 176.300 -0.054 0.000 0.972 68 D CA 0.752 54.710 54.000 -0.070 0.000 0.835 68 D CB -0.571 40.137 40.800 -0.153 0.000 0.966 68 D HN 0.274 nan 8.370 nan 0.000 0.476 69 C N 1.004 120.285 119.300 -0.032 0.000 2.429 69 C HA 0.002 4.461 4.460 -0.001 0.000 0.277 69 C C 2.839 177.796 174.990 -0.054 0.000 1.262 69 C CA 1.340 60.349 59.018 -0.015 0.000 1.733 69 C CB -1.030 26.717 27.740 0.012 0.000 2.010 69 C HN 0.318 nan 8.230 nan 0.000 0.483 70 A N 0.226 123.021 122.820 -0.041 0.000 1.902 70 A HA -0.170 4.150 4.320 -0.001 0.000 0.217 70 A C 1.932 179.481 177.584 -0.059 0.000 1.181 70 A CA 2.222 54.226 52.037 -0.055 0.000 0.623 70 A CB -0.696 18.292 19.000 -0.021 0.000 0.818 70 A HN 0.669 nan 8.150 nan 0.000 0.443 71 D N -0.202 120.174 120.400 -0.040 0.000 2.144 71 D HA -0.082 4.557 4.640 -0.001 0.000 0.200 71 D C 1.934 178.216 176.300 -0.030 0.000 0.978 71 D CA 0.625 54.606 54.000 -0.031 0.000 0.833 71 D CB -0.191 40.595 40.800 -0.024 0.000 0.961 71 D HN 0.228 nan 8.370 nan 0.000 0.470 72 L N 0.647 121.854 121.223 -0.028 0.000 2.046 72 L HA -0.150 4.190 4.340 -0.001 0.000 0.208 72 L C 2.561 179.405 176.870 -0.043 0.000 1.077 72 L CA 1.035 55.877 54.840 0.002 0.000 0.747 72 L CB -1.053 41.039 42.059 0.055 0.000 0.896 72 L HN 0.174 nan 8.230 nan 0.000 0.432 73 C N -0.950 118.254 119.300 -0.158 0.000 2.435 73 C HA -0.138 4.322 4.460 -0.001 0.000 0.279 73 C C 2.971 177.862 174.990 -0.165 0.000 1.321 73 C CA 0.389 59.211 59.018 -0.327 0.000 1.752 73 C CB -0.733 26.713 27.740 -0.490 0.000 1.959 73 C HN 0.450 nan 8.230 nan 0.000 0.500 74 R N 0.288 120.730 120.500 -0.097 0.000 2.073 74 R HA -0.135 4.204 4.340 -0.001 0.000 0.234 74 R C 2.103 178.393 176.300 -0.017 0.000 1.134 74 R CA 1.436 57.505 56.100 -0.050 0.000 0.952 74 R CB -0.441 29.839 30.300 -0.035 0.000 0.850 74 R HN 0.482 nan 8.270 nan 0.000 0.433 75 L N 0.317 121.540 121.223 -0.001 0.000 2.027 75 L HA -0.038 4.301 4.340 -0.001 0.000 0.206 75 L C 2.170 179.071 176.870 0.052 0.000 1.074 75 L CA 2.165 57.024 54.840 0.031 0.000 0.745 75 L CB -0.632 41.454 42.059 0.045 0.000 0.898 75 L HN 0.181 nan 8.230 nan 0.000 0.433 76 A N -0.289 122.567 122.820 0.061 0.000 1.902 76 A HA -0.108 4.211 4.320 -0.001 0.000 0.217 76 A C 2.451 180.091 177.584 0.093 0.000 1.181 76 A CA 1.847 53.953 52.037 0.114 0.000 0.623 76 A CB -1.211 17.915 19.000 0.210 0.000 0.818 76 A HN 0.611 nan 8.150 nan 0.000 0.443 77 A N -0.517 122.331 122.820 0.045 0.000 1.930 77 A HA 0.023 4.342 4.320 -0.001 0.000 0.217 77 A C 2.170 179.775 177.584 0.034 0.000 1.175 77 A CA 1.373 53.432 52.037 0.038 0.000 0.627 77 A CB -0.506 18.495 19.000 0.001 0.000 0.815 77 A HN 0.468 nan 8.150 nan 0.000 0.443 78 L N -0.569 120.672 121.223 0.029 0.000 2.027 78 L HA -0.155 4.184 4.340 -0.001 0.000 0.206 78 L C 2.511 179.399 176.870 0.030 0.000 1.074 78 L CA 1.126 55.981 54.840 0.025 0.000 0.745 78 L CB -0.443 41.631 42.059 0.024 0.000 0.898 78 L HN 0.379 nan 8.230 nan 0.000 0.433 79 L N -1.051 120.200 121.223 0.048 0.000 2.141 79 L HA -0.220 4.120 4.340 -0.001 0.000 0.209 79 L C 2.445 179.340 176.870 0.042 0.000 1.094 79 L CA 0.646 55.516 54.840 0.051 0.000 0.763 79 L CB -0.416 41.698 42.059 0.090 0.000 0.908 79 L HN 0.256 nan 8.230 nan 0.000 0.437 80 L N -0.214 121.041 121.223 0.053 0.000 2.072 80 L HA -0.136 4.204 4.340 -0.001 0.000 0.205 80 L C 2.462 179.350 176.870 0.029 0.000 1.079 80 L CA 1.538 56.407 54.840 0.049 0.000 0.752 80 L CB -0.736 41.365 42.059 0.069 0.000 0.906 80 L HN 0.174 nan 8.230 nan 0.000 0.436 81 E N -0.421 119.794 120.200 0.025 0.000 2.070 81 E HA -0.218 4.131 4.350 -0.001 0.000 0.197 81 E C 1.921 178.523 176.600 0.003 0.000 1.004 81 E CA 1.217 57.626 56.400 0.014 0.000 0.805 81 E CB -0.096 29.611 29.700 0.012 0.000 0.744 81 E HN 0.387 nan 8.360 nan 0.000 0.451 82 R N 0.341 120.840 120.500 -0.002 0.000 2.320 82 R HA 0.122 4.462 4.340 -0.001 0.000 0.211 82 R C -0.002 176.283 176.300 -0.026 0.000 0.931 82 R CA -0.103 55.986 56.100 -0.018 0.000 1.071 82 R CB 0.210 30.493 30.300 -0.029 0.000 1.025 82 R HN -0.066 nan 8.270 nan 0.000 0.495 83 R N 0.926 121.419 120.500 -0.011 0.000 3.322 83 R HA -0.143 4.196 4.340 -0.001 0.000 0.253 83 R C -0.383 175.898 176.300 -0.033 0.000 0.987 83 R CA 0.523 56.615 56.100 -0.013 0.000 0.666 83 R CB -2.295 27.996 30.300 -0.015 0.000 1.072 83 R HN 0.186 nan 8.270 nan 0.000 0.447 84 S N 0.493 116.173 115.700 -0.034 0.000 2.576 84 S HA 0.337 4.807 4.470 -0.001 0.000 0.276 84 S C -0.733 173.834 174.600 -0.055 0.000 1.339 84 S CA -0.892 57.257 58.200 -0.084 0.000 1.039 84 S CB 0.904 64.062 63.200 -0.070 0.000 0.902 84 S HN 0.274 nan 8.310 nan 0.000 0.516 85 P HA 0.069 nan 4.420 nan 0.000 0.237 85 P C 0.218 177.644 177.300 0.211 0.000 1.178 85 P CA 0.591 63.680 63.100 -0.017 0.000 0.766 85 P CB 0.035 31.681 31.700 -0.091 0.000 0.876 86 W N -0.219 121.087 121.300 0.011 0.000 3.239 86 W HA 0.473 5.132 4.660 -0.001 0.000 0.348 86 W C 1.970 178.500 176.519 0.019 0.000 1.183 86 W CA -0.639 56.714 57.345 0.013 0.000 1.819 86 W CB -1.275 28.193 29.460 0.014 0.000 1.091 86 W HN -0.021 nan 8.180 nan 0.000 0.629 87 A N 2.596 125.535 122.820 0.200 0.000 1.851 87 A HA -0.183 4.137 4.320 -0.001 0.000 0.216 87 A C 0.336 177.991 177.584 0.117 0.000 1.195 87 A CA 2.031 54.150 52.037 0.137 0.000 0.622 87 A CB -1.918 17.135 19.000 0.089 0.000 0.831 87 A HN 0.041 nan 8.150 nan 0.000 0.444 88 P HA -0.243 nan 4.420 nan 0.000 0.216 88 P C 1.555 178.886 177.300 0.053 0.000 1.154 88 P CA 2.328 65.463 63.100 0.060 0.000 0.865 88 P CB -0.266 31.463 31.700 0.048 0.000 0.789 89 A N 0.055 122.915 122.820 0.067 0.000 1.972 89 A HA -0.008 4.311 4.320 -0.001 0.000 0.219 89 A C 2.478 180.093 177.584 0.051 0.000 1.169 89 A CA 2.020 54.078 52.037 0.035 0.000 0.635 89 A CB -1.366 17.637 19.000 0.005 0.000 0.810 89 A HN 0.265 nan 8.150 nan 0.000 0.446 90 A N -1.026 121.848 122.820 0.090 0.000 1.872 90 A HA -0.101 4.219 4.320 -0.001 0.000 0.214 90 A C 2.272 179.929 177.584 0.122 0.000 1.187 90 A CA 1.507 53.608 52.037 0.107 0.000 0.614 90 A CB -1.178 17.901 19.000 0.131 0.000 0.826 90 A HN 0.576 nan 8.150 nan 0.000 0.442 91 C N -0.704 118.665 119.300 0.116 0.000 2.425 91 C HA -0.047 4.412 4.460 -0.001 0.000 0.277 91 C C 2.682 177.696 174.990 0.041 0.000 1.280 91 C CA 1.320 60.407 59.018 0.115 0.000 1.744 91 C CB -1.000 26.766 27.740 0.042 0.000 1.989 91 C HN 0.809 nan 8.230 nan 0.000 0.491 92 E N 0.975 121.182 120.200 0.012 0.000 2.085 92 E HA -0.196 4.153 4.350 -0.001 0.000 0.194 92 E C 2.031 178.616 176.600 -0.024 0.000 0.994 92 E CA 1.236 57.620 56.400 -0.025 0.000 0.801 92 E CB -0.514 29.171 29.700 -0.024 0.000 0.743 92 E HN 0.439 nan 8.360 nan 0.000 0.453 93 L N 0.043 121.276 121.223 0.018 0.000 2.044 93 L HA 0.037 4.376 4.340 -0.001 0.000 0.205 93 L C 2.276 179.207 176.870 0.101 0.000 1.075 93 L CA 1.993 56.849 54.840 0.028 0.000 0.747 93 L CB -1.394 40.715 42.059 0.084 0.000 0.903 93 L HN 0.326 nan 8.230 nan 0.000 0.435 94 A N -0.135 122.796 122.820 0.185 0.000 1.902 94 A HA -0.151 4.169 4.320 -0.001 0.000 0.217 94 A C 2.470 180.273 177.584 0.364 0.000 1.181 94 A CA 1.876 54.098 52.037 0.309 0.000 0.623 94 A CB -0.799 18.452 19.000 0.419 0.000 0.818 94 A HN 0.527 nan 8.150 nan 0.000 0.443 95 A N -0.359 122.584 122.820 0.206 0.000 1.877 95 A HA -0.193 4.126 4.320 -0.001 0.000 0.216 95 A C 2.286 179.879 177.584 0.015 0.000 1.186 95 A CA 1.752 53.809 52.037 0.032 0.000 0.620 95 A CB -0.577 18.320 19.000 -0.172 0.000 0.822 95 A HN 0.530 nan 8.150 nan 0.000 0.443 96 R N -1.639 118.818 120.500 -0.072 0.000 2.083 96 R HA -0.202 4.138 4.340 -0.001 0.000 0.237 96 R C 1.712 177.904 176.300 -0.180 0.000 1.137 96 R CA 2.147 58.130 56.100 -0.195 0.000 0.951 96 R CB -0.433 29.634 30.300 -0.387 0.000 0.851 96 R HN 0.572 nan 8.270 nan 0.000 0.434 97 Y N -0.250 120.071 120.300 0.035 0.000 2.519 97 Y HA 0.134 4.684 4.550 -0.000 0.000 0.287 97 Y C 2.172 178.093 175.900 0.035 0.000 1.128 97 Y CA 0.460 58.563 58.100 0.006 0.000 1.282 97 Y CB -0.266 38.178 38.460 -0.027 0.000 1.027 97 Y HN 0.218 nan 8.280 nan 0.000 0.551 98 A N 0.298 123.250 122.820 0.220 0.000 1.897 98 A HA -0.107 4.213 4.320 -0.001 0.000 0.215 98 A C 2.025 179.697 177.584 0.148 0.000 1.181 98 A CA 1.716 53.877 52.037 0.207 0.000 0.620 98 A CB -0.937 18.278 19.000 0.359 0.000 0.821 98 A HN 0.418 nan 8.150 nan 0.000 0.443 99 L N -1.703 119.586 121.223 0.110 0.000 2.156 99 L HA 0.246 4.586 4.340 -0.001 0.000 0.208 99 L C 2.379 179.305 176.870 0.093 0.000 1.095 99 L CA 1.651 56.536 54.840 0.075 0.000 0.770 99 L CB -1.477 40.602 42.059 0.034 0.000 0.914 99 L HN 0.168 nan 8.230 nan 0.000 0.439 100 A N -0.342 122.554 122.820 0.126 0.000 1.902 100 A HA -0.246 4.074 4.320 -0.001 0.000 0.217 100 A C 2.520 180.269 177.584 0.276 0.000 1.181 100 A CA 1.805 53.955 52.037 0.188 0.000 0.623 100 A CB -1.454 17.683 19.000 0.228 0.000 0.818 100 A HN 0.681 nan 8.150 nan 0.000 0.443 101 C N -0.682 118.768 119.300 0.249 0.000 2.440 101 C HA 0.141 4.601 4.460 -0.001 0.000 0.278 101 C C 3.113 178.160 174.990 0.095 0.000 1.295 101 C CA 1.060 60.226 59.018 0.247 0.000 1.738 101 C CB -1.392 26.434 27.740 0.144 0.000 1.987 101 C HN 0.670 nan 8.230 nan 0.000 0.492 102 A N 0.503 123.363 122.820 0.067 0.000 1.858 102 A HA -0.187 4.133 4.320 -0.001 0.000 0.216 102 A C 2.023 179.609 177.584 0.003 0.000 1.190 102 A CA 1.971 54.017 52.037 0.015 0.000 0.617 102 A CB -0.799 18.218 19.000 0.028 0.000 0.827 102 A HN 0.768 nan 8.150 nan 0.000 0.443 103 E N -0.843 119.375 120.200 0.030 0.000 2.058 103 E HA -0.227 4.122 4.350 -0.001 0.000 0.194 103 E C 2.283 178.876 176.600 -0.012 0.000 0.997 103 E CA 1.399 57.808 56.400 0.015 0.000 0.801 103 E CB -0.166 29.555 29.700 0.035 0.000 0.746 103 E HN 0.328 nan 8.360 nan 0.000 0.450 104 R N -0.173 120.313 120.500 -0.023 0.000 2.148 104 R HA 0.001 4.340 4.340 -0.001 0.000 0.223 104 R C 1.638 177.878 176.300 -0.100 0.000 1.088 104 R CA 0.769 56.802 56.100 -0.110 0.000 0.985 104 R CB -0.217 29.882 30.300 -0.335 0.000 0.880 104 R HN 0.212 nan 8.270 nan 0.000 0.451 105 C N 0.392 119.630 119.300 -0.103 0.000 2.780 105 C HA 0.257 4.717 4.460 -0.001 0.000 0.287 105 C C 0.188 175.086 174.990 -0.154 0.000 1.288 105 C CA -1.250 57.659 59.018 -0.182 0.000 1.713 105 C CB -0.805 26.691 27.740 -0.406 0.000 1.955 105 C HN 0.283 nan 8.230 nan 0.000 0.613 106 D N 0.842 121.195 120.400 -0.079 0.000 2.341 106 D HA 0.521 5.160 4.640 -0.001 0.000 0.245 106 D C 0.355 176.641 176.300 -0.022 0.000 1.106 106 D CA 1.258 55.228 54.000 -0.050 0.000 0.905 106 D CB 1.409 42.192 40.800 -0.028 0.000 1.202 106 D HN 0.470 nan 8.370 nan 0.000 0.426 107 G N 1.541 110.336 108.800 -0.008 0.000 2.488 107 G HA2 0.084 4.043 3.960 -0.001 0.000 0.301 107 G HA3 0.084 4.043 3.960 -0.001 0.000 0.301 107 G C -0.023 174.887 174.900 0.015 0.000 1.339 107 G CA -0.438 44.669 45.100 0.012 0.000 0.803 107 G HN 0.352 nan 8.290 nan 0.000 0.482 108 D N 0.106 120.519 120.400 0.020 0.000 2.183 108 D HA 0.011 4.650 4.640 -0.001 0.000 0.205 108 D C 0.674 176.989 176.300 0.025 0.000 0.962 108 D CA 0.726 54.737 54.000 0.019 0.000 0.849 108 D CB 0.292 41.102 40.800 0.016 0.000 0.978 108 D HN 0.514 nan 8.370 nan 0.000 0.488 109 E N 2.307 122.529 120.200 0.036 0.000 2.442 109 E HA -0.024 4.326 4.350 -0.001 0.000 0.262 109 E C -1.366 175.262 176.600 0.048 0.000 1.004 109 E CA -1.057 55.369 56.400 0.044 0.000 0.928 109 E CB 0.941 30.677 29.700 0.060 0.000 0.937 109 E HN 0.066 nan 8.360 nan 0.000 0.446 110 P HA -0.234 nan 4.420 nan 0.000 0.214 110 P C 1.411 178.745 177.300 0.056 0.000 1.163 110 P CA 1.493 64.617 63.100 0.040 0.000 0.889 110 P CB 0.116 31.836 31.700 0.033 0.000 0.790 111 L N -0.334 120.940 121.223 0.086 0.000 2.079 111 L HA -0.177 4.163 4.340 -0.001 0.000 0.210 111 L C 2.773 179.739 176.870 0.160 0.000 1.081 111 L CA 1.673 56.597 54.840 0.140 0.000 0.752 111 L CB -0.973 41.197 42.059 0.185 0.000 0.896 111 L HN 0.018 nan 8.230 nan 0.000 0.433 112 E N -0.465 119.824 120.200 0.149 0.000 2.106 112 E HA -0.240 4.109 4.350 -0.001 0.000 0.192 112 E C 2.263 178.838 176.600 -0.042 0.000 0.984 112 E CA 0.877 57.307 56.400 0.049 0.000 0.806 112 E CB 0.003 29.759 29.700 0.092 0.000 0.750 112 E HN 0.262 nan 8.360 nan 0.000 0.458 113 R N 1.282 121.782 120.500 0.000 0.000 2.062 113 R HA -0.091 4.248 4.340 -0.001 0.000 0.229 113 R C 1.916 178.207 176.300 -0.015 0.000 1.128 113 R CA 1.401 57.495 56.100 -0.009 0.000 0.960 113 R CB 0.023 30.327 30.300 0.007 0.000 0.855 113 R HN 0.094 nan 8.270 nan 0.000 0.432 114 E N -0.619 119.582 120.200 0.002 0.000 2.118 114 E HA -0.263 4.087 4.350 -0.001 0.000 0.195 114 E C 2.118 178.709 176.600 -0.015 0.000 0.992 114 E CA 1.315 57.719 56.400 0.005 0.000 0.804 114 E CB -0.271 29.444 29.700 0.025 0.000 0.741 114 E HN 0.402 nan 8.360 nan 0.000 0.458 115 C N 0.537 119.803 119.300 -0.056 0.000 2.462 115 C HA -0.041 4.418 4.460 -0.001 0.000 0.278 115 C C 2.921 177.850 174.990 -0.101 0.000 1.253 115 C CA 1.218 60.165 59.018 -0.118 0.000 1.713 115 C CB -0.914 26.617 27.740 -0.349 0.000 2.049 115 C HN 0.503 nan 8.230 nan 0.000 0.477 116 A N 0.240 122.994 122.820 -0.110 0.000 1.933 116 A HA 0.098 4.417 4.320 -0.001 0.000 0.218 116 A C 2.404 179.978 177.584 -0.016 0.000 1.175 116 A CA 2.143 54.143 52.037 -0.062 0.000 0.628 116 A CB -1.383 17.581 19.000 -0.061 0.000 0.814 116 A HN 0.726 nan 8.150 nan 0.000 0.444 117 G N -0.447 108.345 108.800 -0.012 0.000 2.414 117 G HA2 0.019 3.978 3.960 -0.001 0.000 0.215 117 G HA3 0.019 3.978 3.960 -0.001 0.000 0.215 117 G C 1.782 176.697 174.900 0.025 0.000 1.188 117 G CA 1.385 46.489 45.100 0.007 0.000 0.783 117 G HN 0.797 nan 8.290 nan 0.000 0.537 118 A N -0.107 122.727 122.820 0.024 0.000 1.940 118 A HA -0.104 4.215 4.320 -0.001 0.000 0.219 118 A C 2.579 180.215 177.584 0.086 0.000 1.176 118 A CA 1.884 53.948 52.037 0.045 0.000 0.631 118 A CB -0.982 18.033 19.000 0.024 0.000 0.814 118 A HN 0.436 nan 8.150 nan 0.000 0.446 119 C N -1.060 118.282 119.300 0.071 0.000 2.453 119 C HA -0.062 4.397 4.460 -0.001 0.000 0.277 119 C C 2.868 177.949 174.990 0.152 0.000 1.262 119 C CA 1.045 60.140 59.018 0.127 0.000 1.718 119 C CB -1.274 26.512 27.740 0.078 0.000 2.031 119 C HN 0.622 nan 8.230 nan 0.000 0.480 120 R N 0.536 121.084 120.500 0.081 0.000 2.081 120 R HA -0.134 4.206 4.340 -0.001 0.000 0.235 120 R C 2.467 178.797 176.300 0.050 0.000 1.131 120 R CA 1.265 57.396 56.100 0.051 0.000 0.960 120 R CB -0.467 29.849 30.300 0.026 0.000 0.856 120 R HN 0.552 nan 8.270 nan 0.000 0.436 121 R N 0.540 121.081 120.500 0.068 0.000 2.083 121 R HA -0.202 4.138 4.340 -0.001 0.000 0.237 121 R C 2.157 178.511 176.300 0.090 0.000 1.137 121 R CA 1.818 57.957 56.100 0.065 0.000 0.951 121 R CB -0.419 29.923 30.300 0.071 0.000 0.851 121 R HN 0.190 nan 8.270 nan 0.000 0.434 122 F N 1.147 121.099 119.950 0.004 0.000 2.126 122 F HA -0.185 4.342 4.527 -0.000 0.000 0.299 122 F C 1.918 177.721 175.800 0.005 0.000 1.096 122 F CA 1.512 59.516 58.000 0.007 0.000 1.255 122 F CB -0.515 38.492 39.000 0.011 0.000 0.997 122 F HN -0.161 nan 8.300 nan 0.000 0.479 123 V N 0.258 120.038 119.914 -0.224 0.000 2.343 123 V HA -0.283 3.837 4.120 -0.001 0.000 0.247 123 V C 2.350 178.294 176.094 -0.250 0.000 1.051 123 V CA 2.200 64.311 62.300 -0.315 0.000 1.036 123 V CB -0.738 31.027 31.823 -0.098 0.000 0.654 123 V HN 0.248 nan 8.190 nan 0.000 0.451 124 E N 0.377 120.495 120.200 -0.137 0.000 2.077 124 E HA -0.156 4.194 4.350 -0.001 0.000 0.193 124 E C 2.126 178.660 176.600 -0.110 0.000 0.989 124 E CA 1.473 57.817 56.400 -0.094 0.000 0.800 124 E CB -0.433 29.241 29.700 -0.043 0.000 0.746 124 E HN 0.581 nan 8.360 nan 0.000 0.452 125 A N -0.909 121.832 122.820 -0.132 0.000 2.169 125 A HA -0.051 4.269 4.320 -0.001 0.000 0.212 125 A C 2.129 179.612 177.584 -0.168 0.000 1.153 125 A CA 0.592 52.565 52.037 -0.107 0.000 0.756 125 A CB -0.372 18.604 19.000 -0.040 0.000 0.813 125 A HN 0.380 nan 8.150 nan 0.000 0.471 126 C N -0.982 118.137 119.300 -0.302 0.000 2.492 126 C HA 0.043 4.502 4.460 -0.001 0.000 0.279 126 C C 2.730 177.621 174.990 -0.165 0.000 1.335 126 C CA 0.335 59.177 59.018 -0.294 0.000 1.734 126 C CB -0.947 26.506 27.740 -0.479 0.000 2.027 126 C HN 0.613 nan 8.230 nan 0.000 0.496 127 R N 1.363 121.775 120.500 -0.146 0.000 2.119 127 R HA -0.146 4.193 4.340 -0.001 0.000 0.246 127 R C -0.409 175.852 176.300 -0.065 0.000 1.146 127 R CA 1.806 57.850 56.100 -0.094 0.000 0.962 127 R CB -1.967 28.284 30.300 -0.081 0.000 0.863 127 R HN 0.527 nan 8.270 nan 0.000 0.442 128 P HA -0.084 nan 4.420 nan 0.000 0.230 128 P C 1.066 178.348 177.300 -0.030 0.000 1.158 128 P CA 1.184 64.261 63.100 -0.038 0.000 0.769 128 P CB 0.055 31.735 31.700 -0.033 0.000 0.807 129 L N -1.865 119.335 121.223 -0.037 0.000 2.556 129 L HA 0.173 4.513 4.340 -0.001 0.000 0.226 129 L C 1.602 178.461 176.870 -0.018 0.000 1.089 129 L CA -0.117 54.710 54.840 -0.021 0.000 0.864 129 L CB -0.243 41.806 42.059 -0.017 0.000 1.067 129 L HN -0.129 nan 8.230 nan 0.000 0.477 130 L N 0.000 121.203 121.223 -0.033 0.000 2.949 130 L HA 0.000 4.340 4.340 -0.001 0.000 0.249 130 L CA 0.000 54.823 54.840 -0.029 0.000 0.813 130 L CB 0.000 42.031 42.059 -0.046 0.000 0.961 130 L HN 0.000 nan 8.230 nan 0.000 0.502