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_G 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 0.000 176.003 176.000 0.004 0.000 1.003 31 Q CA 0.000 55.806 55.803 0.005 0.000 1.022 31 Q CB 0.000 28.742 28.738 0.007 0.000 1.108 32 A N 5.431 128.254 122.820 0.005 0.000 2.555 32 A HA 0.320 4.640 4.320 -0.000 0.000 0.233 32 A C -1.462 176.125 177.584 0.005 0.000 1.060 32 A CA 0.064 52.103 52.037 0.004 0.000 0.759 32 A CB -0.162 18.841 19.000 0.005 0.000 0.995 32 A HN 0.741 nan 8.150 nan 0.000 0.506 33 P HA -0.165 nan 4.420 nan 0.000 0.215 33 P C 0.752 178.055 177.300 0.004 0.000 1.157 33 P CA 1.579 64.678 63.100 -0.002 0.000 0.863 33 P CB 0.127 31.823 31.700 -0.006 0.000 0.787 34 E N -0.155 120.050 120.200 0.009 0.000 2.153 34 E HA -0.194 4.156 4.350 -0.000 0.000 0.194 34 E C 2.130 178.748 176.600 0.028 0.000 0.988 34 E CA 1.147 57.559 56.400 0.019 0.000 0.811 34 E CB -0.563 29.148 29.700 0.018 0.000 0.746 34 E HN 0.262 nan 8.360 nan 0.000 0.466 35 E N 0.733 120.946 120.200 0.022 0.000 2.107 35 E HA -0.140 4.210 4.350 -0.000 0.000 0.191 35 E C 1.910 178.529 176.600 0.032 0.000 0.982 35 E CA 1.317 57.733 56.400 0.026 0.000 0.809 35 E CB -0.019 29.692 29.700 0.018 0.000 0.756 35 E HN 0.314 nan 8.360 nan 0.000 0.459 36 R N -0.433 120.082 120.500 0.025 0.000 2.115 36 R HA -0.035 4.305 4.340 -0.000 0.000 0.230 36 R C 2.475 178.801 176.300 0.044 0.000 1.111 36 R CA 1.359 57.475 56.100 0.028 0.000 0.976 36 R CB -1.220 29.089 30.300 0.014 0.000 0.870 36 R HN 0.275 nan 8.270 nan 0.000 0.445 37 C N 0.829 120.155 119.300 0.043 0.000 2.457 37 C HA 0.131 4.591 4.460 -0.000 0.000 0.278 37 C C 2.903 177.987 174.990 0.156 0.000 1.309 37 C CA 0.437 59.495 59.018 0.067 0.000 1.735 37 C CB -0.906 26.845 27.740 0.019 0.000 1.992 37 C HN 0.610 nan 8.230 nan 0.000 0.493 38 R N 0.226 120.793 120.500 0.112 0.000 2.075 38 R HA -0.055 4.285 4.340 -0.000 0.000 0.232 38 R C 2.187 178.544 176.300 0.096 0.000 1.126 38 R CA 1.550 57.716 56.100 0.110 0.000 0.963 38 R CB -0.382 29.959 30.300 0.068 0.000 0.858 38 R HN 0.560 nan 8.270 nan 0.000 0.435 39 L N 0.091 121.360 121.223 0.077 0.000 2.056 39 L HA -0.103 4.237 4.340 -0.000 0.000 0.207 39 L C 2.692 179.611 176.870 0.081 0.000 1.078 39 L CA 1.286 56.164 54.840 0.062 0.000 0.749 39 L CB -0.506 41.581 42.059 0.046 0.000 0.901 39 L HN 0.260 nan 8.230 nan 0.000 0.433 40 A N -0.063 122.830 122.820 0.122 0.000 1.969 40 A HA -0.089 4.231 4.320 -0.000 0.000 0.218 40 A C 2.522 180.228 177.584 0.204 0.000 1.169 40 A CA 1.495 53.630 52.037 0.164 0.000 0.635 40 A CB -0.547 18.568 19.000 0.191 0.000 0.810 40 A HN 0.389 nan 8.150 nan 0.000 0.445 41 A N -0.672 122.291 122.820 0.238 0.000 1.873 41 A HA -0.199 4.120 4.320 -0.000 0.000 0.215 41 A C 2.115 179.645 177.584 -0.090 0.000 1.186 41 A CA 1.688 53.710 52.037 -0.025 0.000 0.616 41 A CB -0.550 18.469 19.000 0.033 0.000 0.823 41 A HN 0.598 nan 8.150 nan 0.000 0.442 42 Q N -0.763 119.031 119.800 -0.010 0.000 2.124 42 Q HA -0.062 4.278 4.340 -0.000 0.000 0.202 42 Q C 2.305 178.297 176.000 -0.013 0.000 0.977 42 Q CA 1.343 57.136 55.803 -0.016 0.000 0.850 42 Q CB -0.357 28.385 28.738 0.006 0.000 0.901 42 Q HN 0.690 nan 8.270 nan 0.000 0.429 43 A N -0.243 122.583 122.820 0.009 0.000 2.015 43 A HA -0.188 4.132 4.320 -0.000 0.000 0.219 43 A C 2.158 179.743 177.584 0.001 0.000 1.163 43 A CA 1.222 53.268 52.037 0.015 0.000 0.646 43 A CB -0.872 18.149 19.000 0.035 0.000 0.806 43 A HN 0.578 nan 8.150 nan 0.000 0.448 44 C N -0.949 118.334 119.300 -0.028 0.000 2.464 44 C HA 0.170 4.630 4.460 -0.000 0.000 0.278 44 C C 2.452 177.401 174.990 -0.067 0.000 1.375 44 C CA 0.553 59.536 59.018 -0.058 0.000 1.761 44 C CB -1.341 26.308 27.740 -0.151 0.000 1.944 44 C HN 0.592 nan 8.230 nan 0.000 0.509 45 I N 0.458 120.985 120.570 -0.072 0.000 2.193 45 I HA -0.115 4.055 4.170 -0.000 0.000 0.240 45 I C 2.853 178.961 176.117 -0.015 0.000 1.084 45 I CA 1.375 62.644 61.300 -0.052 0.000 1.365 45 I CB -0.561 37.408 38.000 -0.051 0.000 1.064 45 I HN 0.231 nan 8.210 nan 0.000 0.410 46 R N 0.793 121.289 120.500 -0.007 0.000 2.083 46 R HA -0.161 4.178 4.340 -0.000 0.000 0.237 46 R C 2.417 178.731 176.300 0.023 0.000 1.137 46 R CA 1.662 57.767 56.100 0.008 0.000 0.951 46 R CB -0.514 29.791 30.300 0.009 0.000 0.851 46 R HN 0.384 nan 8.270 nan 0.000 0.434 47 A N 0.134 122.967 122.820 0.022 0.000 1.930 47 A HA -0.159 4.160 4.320 -0.000 0.000 0.217 47 A C 2.300 179.925 177.584 0.068 0.000 1.175 47 A CA 1.292 53.352 52.037 0.038 0.000 0.627 47 A CB -0.609 18.403 19.000 0.020 0.000 0.815 47 A HN 0.447 nan 8.150 nan 0.000 0.443 48 C N -0.746 118.586 119.300 0.053 0.000 2.475 48 C HA 0.011 4.471 4.460 -0.000 0.000 0.279 48 C C 2.569 177.629 174.990 0.118 0.000 1.322 48 C CA 0.948 60.023 59.018 0.094 0.000 1.734 48 C CB -0.996 26.772 27.740 0.046 0.000 2.005 48 C HN 0.663 nan 8.230 nan 0.000 0.495 49 E N 0.243 120.481 120.200 0.063 0.000 2.216 49 E HA -0.151 4.199 4.350 -0.000 0.000 0.192 49 E C 2.235 178.860 176.600 0.042 0.000 0.988 49 E CA 0.516 56.941 56.400 0.042 0.000 0.834 49 E CB -0.123 29.587 29.700 0.017 0.000 0.772 49 E HN 0.538 nan 8.360 nan 0.000 0.479 50 R N 0.091 120.628 120.500 0.061 0.000 2.093 50 R HA -0.145 4.195 4.340 -0.000 0.000 0.224 50 R C 2.228 178.575 176.300 0.078 0.000 1.101 50 R CA 0.895 57.028 56.100 0.055 0.000 0.979 50 R CB -0.168 30.166 30.300 0.057 0.000 0.877 50 R HN 0.180 nan 8.270 nan 0.000 0.441 51 Y N 0.614 120.914 120.300 0.001 0.000 2.242 51 Y HA -0.117 4.433 4.550 -0.000 0.000 0.291 51 Y C 1.708 177.609 175.900 0.002 0.000 1.137 51 Y CA 1.425 59.526 58.100 0.003 0.000 1.181 51 Y CB -0.153 38.311 38.460 0.006 0.000 0.989 51 Y HN 0.124 nan 8.280 nan 0.000 0.527 52 L N -0.370 120.777 121.223 -0.128 0.000 2.313 52 L HA 0.057 4.397 4.340 -0.000 0.000 0.214 52 L C 2.130 178.901 176.870 -0.166 0.000 1.119 52 L CA 1.338 56.053 54.840 -0.209 0.000 0.809 52 L CB -0.353 41.687 42.059 -0.032 0.000 0.933 52 L HN 0.316 nan 8.230 nan 0.000 0.449 53 A N -1.209 121.550 122.820 -0.101 0.000 2.014 53 A HA 0.132 4.452 4.320 -0.000 0.000 0.210 53 A C 1.731 179.269 177.584 -0.077 0.000 1.188 53 A CA 0.393 52.386 52.037 -0.073 0.000 0.731 53 A CB -0.033 18.946 19.000 -0.035 0.000 0.858 53 A HN 0.355 nan 8.150 nan 0.000 0.464 54 L N -0.914 120.262 121.223 -0.078 0.000 2.262 54 L HA 0.204 4.543 4.340 -0.000 0.000 0.197 54 L C 1.465 178.286 176.870 -0.081 0.000 1.073 54 L CA 0.469 55.276 54.840 -0.056 0.000 0.800 54 L CB -0.954 41.096 42.059 -0.015 0.000 0.987 54 L HN 0.407 nan 8.230 nan 0.000 0.470 55 C N 0.166 119.389 119.300 -0.130 0.000 2.634 55 C HA 0.090 4.550 4.460 -0.000 0.000 0.417 55 C C 1.995 176.893 174.990 -0.154 0.000 1.334 55 C CA 0.714 59.654 59.018 -0.131 0.000 1.829 55 C CB 0.114 27.734 27.740 -0.201 0.000 2.665 55 C HN 0.582 nan 8.230 nan 0.000 0.614 56 T N 2.643 117.149 114.554 -0.080 0.000 3.042 56 T HA 0.044 4.393 4.350 -0.000 0.000 0.245 56 T C 1.072 175.740 174.700 -0.053 0.000 1.029 56 T CA 0.474 62.534 62.100 -0.067 0.000 1.120 56 T CB -0.079 68.768 68.868 -0.036 0.000 0.917 56 T HN 0.743 nan 8.240 nan 0.000 0.467 57 E N 2.768 122.955 120.200 -0.022 0.000 2.461 57 E HA 0.071 4.421 4.350 -0.000 0.000 0.196 57 E C 0.472 177.080 176.600 0.013 0.000 1.129 57 E CA -0.169 56.235 56.400 0.006 0.000 0.902 57 E CB -0.437 29.284 29.700 0.035 0.000 0.963 57 E HN 0.504 nan 8.360 nan 0.000 0.503 58 S N -0.263 115.406 115.700 -0.052 0.000 2.537 58 S HA 0.451 4.921 4.470 -0.000 0.000 0.275 58 S C 0.398 174.978 174.600 -0.034 0.000 1.272 58 S CA -0.843 57.322 58.200 -0.058 0.000 1.050 58 S CB 1.421 64.432 63.200 -0.316 0.000 0.961 58 S HN 0.101 nan 8.310 nan 0.000 0.496 59 S N 2.703 118.406 115.700 0.005 0.000 2.713 59 S HA 0.431 4.901 4.470 -0.000 0.000 0.283 59 S C 1.518 176.115 174.600 -0.005 0.000 1.161 59 S CA -1.113 57.085 58.200 -0.005 0.000 0.999 59 S CB 0.931 64.129 63.200 -0.002 0.000 1.039 59 S HN 0.857 nan 8.310 nan 0.000 0.548 60 R N 0.905 121.402 120.500 -0.005 0.000 2.094 60 R HA -0.188 4.152 4.340 -0.000 0.000 0.239 60 R C 1.623 177.935 176.300 0.021 0.000 1.137 60 R CA 1.984 58.086 56.100 0.003 0.000 0.943 60 R CB -1.483 28.819 30.300 0.003 0.000 0.850 60 R HN 0.724 nan 8.270 nan 0.000 0.433 61 E N 1.208 121.414 120.200 0.009 0.000 2.118 61 E HA -0.164 4.186 4.350 -0.000 0.000 0.195 61 E C 2.194 178.783 176.600 -0.019 0.000 0.992 61 E CA 1.617 58.021 56.400 0.007 0.000 0.804 61 E CB -0.072 29.594 29.700 -0.057 0.000 0.741 61 E HN 0.569 nan 8.360 nan 0.000 0.458 62 Q N -0.542 119.248 119.800 -0.017 0.000 2.123 62 Q HA -0.036 4.304 4.340 -0.000 0.000 0.199 62 Q C 2.309 178.421 176.000 0.186 0.000 0.966 62 Q CA 1.053 56.892 55.803 0.061 0.000 0.845 62 Q CB -0.066 28.764 28.738 0.153 0.000 0.907 62 Q HN 0.190 nan 8.270 nan 0.000 0.439 63 R N 0.516 121.080 120.500 0.106 0.000 2.092 63 R HA -0.118 4.222 4.340 -0.000 0.000 0.231 63 R C 2.382 178.741 176.300 0.098 0.000 1.119 63 R CA 1.011 57.155 56.100 0.074 0.000 0.970 63 R CB -0.166 30.130 30.300 -0.006 0.000 0.864 63 R HN 0.278 nan 8.270 nan 0.000 0.440 64 Q N 0.543 120.411 119.800 0.112 0.000 2.079 64 Q HA -0.186 4.154 4.340 -0.000 0.000 0.200 64 Q C 1.478 177.552 176.000 0.124 0.000 0.974 64 Q CA 1.758 57.622 55.803 0.101 0.000 0.840 64 Q CB -0.020 28.782 28.738 0.108 0.000 0.898 64 Q HN 0.433 nan 8.270 nan 0.000 0.430 65 H N 0.319 119.399 119.070 0.017 0.000 2.293 65 H HA -0.007 4.549 4.556 -0.000 0.000 0.300 65 H C 1.988 177.336 175.328 0.034 0.000 1.082 65 H CA 1.936 57.994 56.048 0.017 0.000 1.308 65 H CB -0.483 29.302 29.762 0.039 0.000 1.375 65 H HN 0.428 nan 8.280 nan 0.000 0.495 66 A N 0.263 123.215 122.820 0.221 0.000 1.865 66 A HA -0.145 4.175 4.320 -0.000 0.000 0.217 66 A C 2.761 180.399 177.584 0.091 0.000 1.191 66 A CA 1.885 54.026 52.037 0.173 0.000 0.623 66 A CB -1.345 17.842 19.000 0.312 0.000 0.826 66 A HN 0.517 nan 8.150 nan 0.000 0.444 67 G N -0.445 108.397 108.800 0.071 0.000 2.440 67 G HA2 -0.260 3.699 3.960 -0.000 0.000 0.218 67 G HA3 -0.260 3.699 3.960 -0.000 0.000 0.218 67 G C 1.161 176.057 174.900 -0.006 0.000 1.154 67 G CA 1.309 46.424 45.100 0.025 0.000 0.767 67 G HN 0.462 nan 8.290 nan 0.000 0.552 68 D N -0.458 119.926 120.400 -0.026 0.000 2.144 68 D HA -0.086 4.554 4.640 -0.000 0.000 0.200 68 D C 2.403 178.670 176.300 -0.056 0.000 0.978 68 D CA 0.849 54.807 54.000 -0.070 0.000 0.833 68 D CB -0.577 40.131 40.800 -0.154 0.000 0.961 68 D HN 0.277 nan 8.370 nan 0.000 0.470 69 C N 1.058 120.339 119.300 -0.033 0.000 2.436 69 C HA -0.052 4.408 4.460 -0.000 0.000 0.277 69 C C 2.899 177.849 174.990 -0.067 0.000 1.241 69 C CA 1.515 60.517 59.018 -0.026 0.000 1.721 69 C CB -1.076 26.665 27.740 0.002 0.000 2.043 69 C HN 0.347 nan 8.230 nan 0.000 0.472 70 A N 0.562 123.353 122.820 -0.049 0.000 1.884 70 A HA -0.258 4.062 4.320 -0.000 0.000 0.219 70 A C 1.856 179.402 177.584 -0.063 0.000 1.197 70 A CA 2.575 54.575 52.037 -0.061 0.000 0.637 70 A CB -0.960 18.025 19.000 -0.025 0.000 0.827 70 A HN 0.694 nan 8.150 nan 0.000 0.450 71 D N -0.333 120.042 120.400 -0.042 0.000 2.144 71 D HA -0.086 4.554 4.640 -0.000 0.000 0.199 71 D C 1.925 178.206 176.300 -0.031 0.000 0.984 71 D CA 0.970 54.951 54.000 -0.032 0.000 0.834 71 D CB -0.312 40.473 40.800 -0.025 0.000 0.955 71 D HN 0.470 nan 8.370 nan 0.000 0.465 72 L N 0.061 121.264 121.223 -0.034 0.000 2.056 72 L HA -0.140 4.200 4.340 -0.000 0.000 0.207 72 L C 2.481 179.319 176.870 -0.054 0.000 1.078 72 L CA 0.737 55.572 54.840 -0.008 0.000 0.749 72 L CB -0.178 41.904 42.059 0.038 0.000 0.901 72 L HN 0.093 nan 8.230 nan 0.000 0.433 73 C N -0.861 118.340 119.300 -0.166 0.000 2.432 73 C HA -0.108 4.351 4.460 -0.000 0.000 0.282 73 C C 2.902 177.809 174.990 -0.139 0.000 1.388 73 C CA 0.426 59.260 59.018 -0.305 0.000 1.777 73 C CB -0.957 26.490 27.740 -0.488 0.000 1.882 73 C HN 0.420 nan 8.230 nan 0.000 0.520 74 R N 0.754 121.207 120.500 -0.078 0.000 2.073 74 R HA -0.050 4.290 4.340 -0.000 0.000 0.229 74 R C 2.027 178.325 176.300 -0.002 0.000 1.120 74 R CA 1.150 57.230 56.100 -0.035 0.000 0.967 74 R CB -0.588 29.697 30.300 -0.024 0.000 0.862 74 R HN 0.439 nan 8.270 nan 0.000 0.436 75 L N 0.191 121.421 121.223 0.010 0.000 2.046 75 L HA -0.001 4.339 4.340 -0.000 0.000 0.208 75 L C 2.065 178.973 176.870 0.063 0.000 1.077 75 L CA 2.280 57.144 54.840 0.040 0.000 0.747 75 L CB -0.827 41.262 42.059 0.050 0.000 0.896 75 L HN 0.225 nan 8.230 nan 0.000 0.432 76 A N -0.426 122.439 122.820 0.076 0.000 1.930 76 A HA -0.036 4.284 4.320 -0.000 0.000 0.217 76 A C 2.454 180.104 177.584 0.109 0.000 1.175 76 A CA 1.682 53.795 52.037 0.127 0.000 0.627 76 A CB -1.159 17.977 19.000 0.227 0.000 0.815 76 A HN 0.604 nan 8.150 nan 0.000 0.443 77 A N -0.331 122.532 122.820 0.071 0.000 1.902 77 A HA -0.033 4.286 4.320 -0.000 0.000 0.217 77 A C 2.183 179.795 177.584 0.047 0.000 1.181 77 A CA 1.465 53.538 52.037 0.059 0.000 0.623 77 A CB -0.587 18.428 19.000 0.026 0.000 0.818 77 A HN 0.459 nan 8.150 nan 0.000 0.443 78 L N -0.468 120.778 121.223 0.039 0.000 1.994 78 L HA -0.197 4.143 4.340 -0.000 0.000 0.208 78 L C 2.564 179.454 176.870 0.034 0.000 1.071 78 L CA 1.368 56.227 54.840 0.031 0.000 0.745 78 L CB -0.422 41.655 42.059 0.030 0.000 0.892 78 L HN 0.404 nan 8.230 nan 0.000 0.431 79 L N -1.359 119.894 121.223 0.051 0.000 2.141 79 L HA -0.220 4.120 4.340 -0.000 0.000 0.209 79 L C 2.474 179.369 176.870 0.041 0.000 1.094 79 L CA 0.564 55.434 54.840 0.050 0.000 0.763 79 L CB -0.497 41.615 42.059 0.088 0.000 0.908 79 L HN 0.244 nan 8.230 nan 0.000 0.437 80 L N 0.134 121.390 121.223 0.054 0.000 2.056 80 L HA -0.186 4.154 4.340 -0.000 0.000 0.207 80 L C 2.572 179.460 176.870 0.030 0.000 1.078 80 L CA 1.646 56.515 54.840 0.049 0.000 0.749 80 L CB -0.763 41.338 42.059 0.070 0.000 0.901 80 L HN 0.271 nan 8.230 nan 0.000 0.433 81 E N -0.567 119.650 120.200 0.027 0.000 2.153 81 E HA -0.216 4.134 4.350 -0.000 0.000 0.194 81 E C 1.962 178.565 176.600 0.004 0.000 0.988 81 E CA 0.891 57.301 56.400 0.016 0.000 0.811 81 E CB 0.103 29.813 29.700 0.015 0.000 0.746 81 E HN 0.273 nan 8.360 nan 0.000 0.466 82 R N -0.331 120.169 120.500 -0.001 0.000 2.310 82 R HA 0.140 4.480 4.340 -0.000 0.000 0.202 82 R C -0.097 176.187 176.300 -0.027 0.000 0.933 82 R CA -0.026 56.063 56.100 -0.018 0.000 1.054 82 R CB 0.294 30.578 30.300 -0.027 0.000 0.985 82 R HN -0.042 nan 8.270 nan 0.000 0.489 83 R N -0.076 120.416 120.500 -0.013 0.000 3.416 83 R HA -0.154 4.186 4.340 -0.000 0.000 0.263 83 R C -0.507 175.771 176.300 -0.036 0.000 1.053 83 R CA 0.737 56.828 56.100 -0.015 0.000 0.705 83 R CB -2.666 27.623 30.300 -0.018 0.000 1.124 83 R HN 0.162 nan 8.270 nan 0.000 0.444 84 S N 0.591 116.267 115.700 -0.040 0.000 2.562 84 S HA 0.250 4.720 4.470 -0.000 0.000 0.281 84 S C -0.583 173.983 174.600 -0.057 0.000 1.333 84 S CA -0.864 57.283 58.200 -0.089 0.000 1.052 84 S CB 0.866 64.024 63.200 -0.069 0.000 0.884 84 S HN 0.233 nan 8.310 nan 0.000 0.506 85 P HA 0.022 nan 4.420 nan 0.000 0.230 85 P C 0.322 177.747 177.300 0.208 0.000 1.158 85 P CA 0.771 63.865 63.100 -0.010 0.000 0.769 85 P CB 0.017 31.675 31.700 -0.071 0.000 0.807 86 W N -0.186 121.121 121.300 0.011 0.000 3.316 86 W HA 0.475 5.135 4.660 0.000 0.000 0.327 86 W C 1.970 178.500 176.519 0.018 0.000 1.232 86 W CA -0.670 56.683 57.345 0.013 0.000 1.805 86 W CB -1.380 28.089 29.460 0.014 0.000 1.090 86 W HN -0.002 nan 8.180 nan 0.000 0.654 87 A N 2.586 125.524 122.820 0.197 0.000 1.845 87 A HA -0.150 4.170 4.320 -0.000 0.000 0.215 87 A C 0.353 178.006 177.584 0.116 0.000 1.195 87 A CA 1.830 53.947 52.037 0.134 0.000 0.616 87 A CB -1.864 17.187 19.000 0.085 0.000 0.832 87 A HN 0.039 nan 8.150 nan 0.000 0.443 88 P HA -0.191 nan 4.420 nan 0.000 0.217 88 P C 1.509 178.841 177.300 0.055 0.000 1.148 88 P CA 2.055 65.190 63.100 0.058 0.000 0.828 88 P CB -0.174 31.553 31.700 0.045 0.000 0.783 89 A N 0.510 123.375 122.820 0.075 0.000 1.930 89 A HA -0.001 4.319 4.320 -0.000 0.000 0.217 89 A C 2.508 180.122 177.584 0.051 0.000 1.175 89 A CA 2.022 54.084 52.037 0.041 0.000 0.627 89 A CB -1.417 17.592 19.000 0.015 0.000 0.815 89 A HN 0.257 nan 8.150 nan 0.000 0.443 90 A N -1.358 121.516 122.820 0.091 0.000 1.968 90 A HA -0.079 4.241 4.320 -0.000 0.000 0.217 90 A C 2.219 179.880 177.584 0.127 0.000 1.169 90 A CA 1.414 53.514 52.037 0.106 0.000 0.638 90 A CB -1.105 17.972 19.000 0.128 0.000 0.812 90 A HN 0.561 nan 8.150 nan 0.000 0.446 91 C N -0.545 118.826 119.300 0.119 0.000 2.422 91 C HA -0.050 4.410 4.460 -0.000 0.000 0.279 91 C C 2.717 177.745 174.990 0.064 0.000 1.305 91 C CA 1.405 60.498 59.018 0.126 0.000 1.757 91 C CB -0.816 26.946 27.740 0.037 0.000 1.962 91 C HN 0.837 nan 8.230 nan 0.000 0.499 92 E N 1.347 121.563 120.200 0.026 0.000 2.017 92 E HA -0.219 4.131 4.350 -0.000 0.000 0.193 92 E C 1.907 178.496 176.600 -0.018 0.000 0.997 92 E CA 1.555 57.946 56.400 -0.015 0.000 0.804 92 E CB -0.761 28.925 29.700 -0.022 0.000 0.757 92 E HN 0.403 nan 8.360 nan 0.000 0.448 93 L N 0.441 121.671 121.223 0.011 0.000 2.046 93 L HA -0.016 4.324 4.340 -0.000 0.000 0.208 93 L C 2.347 179.261 176.870 0.073 0.000 1.077 93 L CA 2.451 57.295 54.840 0.006 0.000 0.747 93 L CB -1.126 40.982 42.059 0.083 0.000 0.896 93 L HN 0.272 nan 8.230 nan 0.000 0.432 94 A N -0.626 122.298 122.820 0.174 0.000 1.902 94 A HA -0.072 4.248 4.320 -0.000 0.000 0.217 94 A C 2.447 180.247 177.584 0.361 0.000 1.181 94 A CA 1.747 53.951 52.037 0.279 0.000 0.623 94 A CB -1.156 18.047 19.000 0.338 0.000 0.818 94 A HN 0.576 nan 8.150 nan 0.000 0.443 95 A N -0.231 122.757 122.820 0.280 0.000 1.877 95 A HA -0.181 4.139 4.320 -0.000 0.000 0.216 95 A C 2.254 179.869 177.584 0.052 0.000 1.186 95 A CA 1.759 53.886 52.037 0.150 0.000 0.620 95 A CB -0.559 18.398 19.000 -0.072 0.000 0.822 95 A HN 0.557 nan 8.150 nan 0.000 0.443 96 R N -1.741 118.709 120.500 -0.082 0.000 2.096 96 R HA -0.214 4.126 4.340 -0.000 0.000 0.240 96 R C 1.760 177.940 176.300 -0.200 0.000 1.139 96 R CA 2.235 58.194 56.100 -0.234 0.000 0.952 96 R CB -0.395 29.615 30.300 -0.483 0.000 0.854 96 R HN 0.588 nan 8.270 nan 0.000 0.436 97 Y N -0.375 119.950 120.300 0.042 0.000 2.475 97 Y HA 0.188 4.738 4.550 -0.000 0.000 0.289 97 Y C 2.207 178.130 175.900 0.038 0.000 1.121 97 Y CA 0.343 58.448 58.100 0.008 0.000 1.257 97 Y CB -0.420 38.018 38.460 -0.037 0.000 1.026 97 Y HN 0.199 nan 8.280 nan 0.000 0.555 98 A N 0.908 123.863 122.820 0.224 0.000 1.845 98 A HA -0.187 4.133 4.320 -0.000 0.000 0.215 98 A C 2.081 179.757 177.584 0.155 0.000 1.195 98 A CA 2.156 54.312 52.037 0.197 0.000 0.616 98 A CB -1.186 18.022 19.000 0.346 0.000 0.832 98 A HN 0.448 nan 8.150 nan 0.000 0.443 99 L N -1.772 119.529 121.223 0.130 0.000 2.275 99 L HA 0.195 4.535 4.340 -0.000 0.000 0.215 99 L C 2.303 179.231 176.870 0.096 0.000 1.119 99 L CA 1.802 56.695 54.840 0.089 0.000 0.790 99 L CB -1.240 40.850 42.059 0.052 0.000 0.919 99 L HN 0.202 nan 8.230 nan 0.000 0.443 100 A N -1.042 121.856 122.820 0.130 0.000 2.066 100 A HA -0.120 4.200 4.320 -0.000 0.000 0.218 100 A C 2.399 180.135 177.584 0.254 0.000 1.157 100 A CA 1.238 53.382 52.037 0.178 0.000 0.670 100 A CB -1.116 18.019 19.000 0.225 0.000 0.804 100 A HN 0.672 nan 8.150 nan 0.000 0.453 101 C N -1.326 118.100 119.300 0.211 0.000 2.504 101 C HA 0.420 4.880 4.460 -0.000 0.000 0.279 101 C C 2.972 178.015 174.990 0.088 0.000 1.358 101 C CA 0.807 59.953 59.018 0.214 0.000 1.747 101 C CB -0.974 26.855 27.740 0.149 0.000 2.037 101 C HN 0.646 nan 8.230 nan 0.000 0.503 102 A N 1.220 124.077 122.820 0.061 0.000 2.014 102 A HA -0.114 4.205 4.320 -0.000 0.000 0.218 102 A C 2.135 179.716 177.584 -0.005 0.000 1.163 102 A CA 1.657 53.698 52.037 0.008 0.000 0.652 102 A CB -0.606 18.408 19.000 0.024 0.000 0.808 102 A HN 0.878 nan 8.150 nan 0.000 0.449 103 E N -0.785 119.431 120.200 0.026 0.000 2.170 103 E HA -0.093 4.257 4.350 -0.000 0.000 0.191 103 E C 1.964 178.558 176.600 -0.009 0.000 0.981 103 E CA 0.684 57.091 56.400 0.013 0.000 0.830 103 E CB -0.222 29.498 29.700 0.032 0.000 0.775 103 E HN 0.399 nan 8.360 nan 0.000 0.470 104 R N 0.214 120.709 120.500 -0.009 0.000 2.119 104 R HA 0.107 4.446 4.340 -0.000 0.000 0.222 104 R C 0.369 176.616 176.300 -0.088 0.000 1.088 104 R CA 0.884 56.934 56.100 -0.084 0.000 0.984 104 R CB 0.204 30.354 30.300 -0.249 0.000 0.884 104 R HN 0.167 nan 8.270 nan 0.000 0.447 105 C N 1.228 120.467 119.300 -0.102 0.000 2.288 105 C HA 0.415 4.875 4.460 -0.000 0.000 0.328 105 C C -0.918 173.944 174.990 -0.214 0.000 1.071 105 C CA -1.195 57.692 59.018 -0.218 0.000 1.594 105 C CB -0.712 26.782 27.740 -0.411 0.000 1.700 105 C HN 0.280 nan 8.230 nan 0.000 0.436 106 D N 0.748 121.070 120.400 -0.129 0.000 2.861 106 D HA 0.595 5.235 4.640 -0.000 0.000 0.216 106 D C -0.105 176.165 176.300 -0.049 0.000 1.323 106 D CA 0.355 54.301 54.000 -0.091 0.000 0.917 106 D CB 1.184 41.950 40.800 -0.057 0.000 1.582 106 D HN 0.588 nan 8.370 nan 0.000 0.576 107 G N 1.602 110.380 108.800 -0.037 0.000 2.815 107 G HA2 0.203 4.163 3.960 -0.000 0.000 0.305 107 G HA3 0.203 4.163 3.960 -0.000 0.000 0.305 107 G C -0.056 174.843 174.900 -0.002 0.000 1.277 107 G CA -0.476 44.619 45.100 -0.009 0.000 0.795 107 G HN 0.358 nan 8.290 nan 0.000 0.528 108 D N 0.182 120.587 120.400 0.008 0.000 2.162 108 D HA 0.003 4.643 4.640 -0.000 0.000 0.203 108 D C 0.615 176.924 176.300 0.016 0.000 0.967 108 D CA 0.639 54.645 54.000 0.010 0.000 0.840 108 D CB 0.257 41.064 40.800 0.011 0.000 0.972 108 D HN 0.398 nan 8.370 nan 0.000 0.482 109 E N 2.028 122.244 120.200 0.027 0.000 2.502 109 E HA -0.058 4.292 4.350 -0.000 0.000 0.261 109 E C -1.362 175.258 176.600 0.033 0.000 0.974 109 E CA -0.867 55.556 56.400 0.037 0.000 0.936 109 E CB 1.180 30.918 29.700 0.063 0.000 0.926 109 E HN 0.108 nan 8.360 nan 0.000 0.459 110 P HA -0.200 nan 4.420 nan 0.000 0.216 110 P C 1.396 178.717 177.300 0.035 0.000 1.150 110 P CA 0.986 64.102 63.100 0.026 0.000 0.837 110 P CB 0.248 31.962 31.700 0.024 0.000 0.786 111 L N 0.362 121.622 121.223 0.060 0.000 2.072 111 L HA -0.090 4.249 4.340 -0.000 0.000 0.205 111 L C 2.481 179.403 176.870 0.087 0.000 1.079 111 L CA 1.853 56.751 54.840 0.095 0.000 0.752 111 L CB -1.125 41.019 42.059 0.141 0.000 0.906 111 L HN -0.125 nan 8.230 nan 0.000 0.436 112 E N -0.498 119.747 120.200 0.074 0.000 2.072 112 E HA -0.241 4.109 4.350 -0.000 0.000 0.191 112 E C 2.149 178.675 176.600 -0.123 0.000 0.985 112 E CA 1.315 57.669 56.400 -0.077 0.000 0.801 112 E CB -0.218 29.483 29.700 0.002 0.000 0.750 112 E HN 0.572 nan 8.360 nan 0.000 0.452 113 R N 1.214 121.685 120.500 -0.047 0.000 2.115 113 R HA -0.060 4.280 4.340 -0.000 0.000 0.226 113 R C 1.659 177.937 176.300 -0.037 0.000 1.100 113 R CA 1.265 57.340 56.100 -0.041 0.000 0.980 113 R CB -0.265 30.025 30.300 -0.016 0.000 0.875 113 R HN 0.115 nan 8.270 nan 0.000 0.445 114 E N 0.591 120.777 120.200 -0.022 0.000 2.204 114 E HA -0.157 4.193 4.350 -0.000 0.000 0.194 114 E C 2.075 178.661 176.600 -0.023 0.000 0.989 114 E CA 1.140 57.534 56.400 -0.010 0.000 0.824 114 E CB -0.117 29.589 29.700 0.010 0.000 0.756 114 E HN 0.421 nan 8.360 nan 0.000 0.477 115 C N 0.546 119.807 119.300 -0.066 0.000 2.462 115 C HA -0.031 4.429 4.460 -0.000 0.000 0.278 115 C C 2.899 177.844 174.990 -0.075 0.000 1.253 115 C CA 1.207 60.167 59.018 -0.096 0.000 1.713 115 C CB -0.892 26.691 27.740 -0.262 0.000 2.049 115 C HN 0.495 nan 8.230 nan 0.000 0.477 116 A N 0.572 123.336 122.820 -0.092 0.000 1.908 116 A HA 0.030 4.350 4.320 -0.000 0.000 0.218 116 A C 2.473 180.051 177.584 -0.010 0.000 1.181 116 A CA 2.392 54.400 52.037 -0.049 0.000 0.627 116 A CB -1.599 17.370 19.000 -0.053 0.000 0.818 116 A HN 0.764 nan 8.150 nan 0.000 0.445 117 G N -0.522 108.272 108.800 -0.010 0.000 2.459 117 G HA2 -0.054 3.906 3.960 -0.000 0.000 0.217 117 G HA3 -0.054 3.906 3.960 -0.000 0.000 0.217 117 G C 1.797 176.713 174.900 0.028 0.000 1.183 117 G CA 1.709 46.814 45.100 0.009 0.000 0.776 117 G HN 0.877 nan 8.290 nan 0.000 0.552 118 A N -0.154 122.681 122.820 0.026 0.000 1.908 118 A HA -0.106 4.214 4.320 -0.000 0.000 0.218 118 A C 2.612 180.247 177.584 0.086 0.000 1.181 118 A CA 1.881 53.946 52.037 0.047 0.000 0.627 118 A CB -1.071 17.944 19.000 0.026 0.000 0.818 118 A HN 0.435 nan 8.150 nan 0.000 0.445 119 C N -0.708 118.633 119.300 0.069 0.000 2.432 119 C HA -0.093 4.367 4.460 -0.000 0.000 0.277 119 C C 2.943 178.022 174.990 0.148 0.000 1.249 119 C CA 1.065 60.153 59.018 0.117 0.000 1.725 119 C CB -1.157 26.627 27.740 0.074 0.000 2.028 119 C HN 0.561 nan 8.230 nan 0.000 0.477 120 R N 0.841 121.391 120.500 0.083 0.000 2.083 120 R HA -0.107 4.233 4.340 -0.000 0.000 0.237 120 R C 2.138 178.474 176.300 0.060 0.000 1.137 120 R CA 1.403 57.538 56.100 0.058 0.000 0.951 120 R CB -0.809 29.509 30.300 0.031 0.000 0.851 120 R HN 0.478 nan 8.270 nan 0.000 0.434 121 R N 0.253 120.796 120.500 0.073 0.000 2.105 121 R HA -0.126 4.214 4.340 -0.000 0.000 0.239 121 R C 2.068 178.424 176.300 0.094 0.000 1.135 121 R CA 1.363 57.504 56.100 0.068 0.000 0.967 121 R CB -0.679 29.664 30.300 0.072 0.000 0.861 121 R HN 0.217 nan 8.270 nan 0.000 0.442 122 F N 0.012 119.966 119.950 0.006 0.000 2.186 122 F HA -0.112 4.414 4.527 -0.000 0.000 0.299 122 F C 1.669 177.473 175.800 0.006 0.000 1.090 122 F CA 1.011 59.017 58.000 0.009 0.000 1.307 122 F CB -0.130 38.878 39.000 0.014 0.000 1.019 122 F HN -0.225 nan 8.300 nan 0.000 0.489 123 V N 0.626 120.463 119.914 -0.129 0.000 2.453 123 V HA -0.194 3.926 4.120 -0.000 0.000 0.247 123 V C 2.291 178.268 176.094 -0.194 0.000 1.048 123 V CA 1.891 64.062 62.300 -0.215 0.000 1.049 123 V CB -0.653 31.142 31.823 -0.046 0.000 0.672 123 V HN 0.261 nan 8.190 nan 0.000 0.457 124 E N 0.819 120.951 120.200 -0.112 0.000 2.152 124 E HA -0.081 4.269 4.350 -0.000 0.000 0.192 124 E C 2.273 178.808 176.600 -0.108 0.000 0.983 124 E CA 1.338 57.687 56.400 -0.085 0.000 0.818 124 E CB -0.427 29.248 29.700 -0.041 0.000 0.758 124 E HN 0.579 nan 8.360 nan 0.000 0.467 125 A N 0.553 123.288 122.820 -0.141 0.000 2.066 125 A HA -0.088 4.232 4.320 -0.000 0.000 0.218 125 A C 2.395 179.868 177.584 -0.185 0.000 1.157 125 A CA 0.719 52.679 52.037 -0.129 0.000 0.670 125 A CB -0.540 18.411 19.000 -0.083 0.000 0.804 125 A HN 0.297 nan 8.150 nan 0.000 0.453 126 C N -1.064 118.051 119.300 -0.309 0.000 2.464 126 C HA 0.051 4.511 4.460 -0.000 0.000 0.278 126 C C 2.681 177.575 174.990 -0.161 0.000 1.375 126 C CA 0.304 59.150 59.018 -0.286 0.000 1.761 126 C CB -1.204 26.276 27.740 -0.433 0.000 1.944 126 C HN 0.611 nan 8.230 nan 0.000 0.509 127 R N 1.489 121.908 120.500 -0.136 0.000 2.112 127 R HA -0.163 4.177 4.340 -0.000 0.000 0.242 127 R C -0.194 176.068 176.300 -0.064 0.000 1.137 127 R CA 2.129 58.177 56.100 -0.088 0.000 0.944 127 R CB -1.739 28.519 30.300 -0.071 0.000 0.857 127 R HN 0.498 nan 8.270 nan 0.000 0.435 128 P HA -0.131 nan 4.420 nan 0.000 0.220 128 P C 0.727 178.007 177.300 -0.034 0.000 1.148 128 P CA 1.226 64.303 63.100 -0.039 0.000 0.803 128 P CB -0.037 31.643 31.700 -0.033 0.000 0.782 129 L N -0.782 120.416 121.223 -0.042 0.000 2.777 129 L HA 0.181 4.521 4.340 -0.000 0.000 0.244 129 L C 0.894 177.750 176.870 -0.024 0.000 1.235 129 L CA 0.192 55.015 54.840 -0.028 0.000 1.062 129 L CB -0.800 41.241 42.059 -0.030 0.000 1.340 129 L HN -0.037 nan 8.230 nan 0.000 0.439 130 L N 0.000 121.207 121.223 -0.027 0.000 2.949 130 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 130 L CA 0.000 54.827 54.840 -0.022 0.000 0.813 130 L CB 0.000 42.038 42.059 -0.035 0.000 0.961 130 L HN 0.000 nan 8.230 nan 0.000 0.502