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 2h9c_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKTPEDCTGL ADIREAIDRI DLDIVQALGR RMDYVKAASR FXXXXXXXXA DATA SEQUENCE PERVAAMLPE RARWAEENGL DAPFVEGLFA QIIHWYIAEQ IKYWRQ VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.299 176.300 -0.002 0.000 1.140 1 M CA 0.000 55.299 55.300 -0.002 0.000 0.988 1 M CB 0.000 32.599 32.600 -0.002 0.000 1.302 2 K N 2.187 122.586 120.400 -0.002 0.000 2.414 2 K HA 0.247 4.563 4.320 -0.007 0.000 0.272 2 K C 0.345 176.944 176.600 -0.002 0.000 0.993 2 K CA 0.300 56.586 56.287 -0.002 0.000 0.964 2 K CB 0.461 32.960 32.500 -0.002 0.000 0.925 2 K HN 0.685 nan 8.250 nan 0.000 0.487 3 T N -0.878 113.674 114.554 -0.002 0.000 2.860 3 T HA 0.103 4.449 4.350 -0.007 0.000 0.299 3 T C -1.436 173.263 174.700 -0.002 0.000 1.045 3 T CA -1.641 60.458 62.100 -0.002 0.000 1.071 3 T CB 0.791 69.657 68.868 -0.002 0.000 0.985 3 T HN 0.353 nan 8.240 nan 0.000 0.537 4 P HA -0.192 nan 4.420 nan 0.000 0.217 4 P C 1.256 178.555 177.300 -0.001 0.000 1.148 4 P CA 1.557 64.656 63.100 -0.001 0.000 0.828 4 P CB 0.026 31.725 31.700 -0.001 0.000 0.783 5 E N -0.261 119.939 120.200 -0.001 0.000 2.158 5 E HA -0.144 4.201 4.350 -0.007 0.000 0.191 5 E C 1.244 177.843 176.600 -0.002 0.000 0.982 5 E CA 0.758 57.157 56.400 -0.002 0.000 0.823 5 E CB -0.780 28.919 29.700 -0.001 0.000 0.766 5 E HN 0.072 nan 8.360 nan 0.000 0.468 6 D N 0.722 121.121 120.400 -0.002 0.000 2.317 6 D HA 0.009 4.645 4.640 -0.007 0.000 0.211 6 D C 0.137 176.436 176.300 -0.002 0.000 0.966 6 D CA 0.189 54.188 54.000 -0.002 0.000 0.876 6 D CB -0.283 40.516 40.800 -0.002 0.000 0.927 6 D HN 0.181 nan 8.370 nan 0.000 0.519 7 C N 1.000 120.299 119.300 -0.002 0.000 2.611 7 C HA 0.103 4.559 4.460 -0.007 0.000 0.416 7 C C 2.061 177.049 174.990 -0.002 0.000 1.366 7 C CA 0.312 59.329 59.018 -0.002 0.000 1.761 7 C CB 0.304 28.043 27.740 -0.002 0.000 2.619 7 C HN 0.402 nan 8.230 nan 0.000 0.606 8 T N -0.380 114.173 114.554 -0.002 0.000 3.054 8 T HA 0.479 4.825 4.350 -0.007 0.000 0.255 8 T C 0.484 175.183 174.700 -0.002 0.000 1.035 8 T CA 0.403 62.502 62.100 -0.002 0.000 0.941 8 T CB 0.178 69.045 68.868 -0.002 0.000 1.026 8 T HN 1.151 nan 8.240 nan 0.000 0.533 9 G N 0.277 109.076 108.800 -0.002 0.000 2.441 9 G HA2 0.459 4.415 3.960 -0.007 0.000 0.294 9 G HA3 0.459 4.415 3.960 -0.007 0.000 0.294 9 G C -0.413 174.486 174.900 -0.002 0.000 1.393 9 G CA -0.683 44.415 45.100 -0.002 0.000 0.796 9 G HN 0.022 nan 8.290 nan 0.000 0.494 10 L N 0.831 122.053 121.223 -0.002 0.000 2.131 10 L HA 0.119 4.454 4.340 -0.007 0.000 0.210 10 L C 3.194 180.062 176.870 -0.002 0.000 1.092 10 L CA 2.772 57.610 54.840 -0.003 0.000 0.759 10 L CB -0.668 41.389 42.059 -0.003 0.000 0.903 10 L HN 0.787 nan 8.230 nan 0.000 0.435 11 A N -0.886 121.933 122.820 -0.002 0.000 1.877 11 A HA -0.223 4.092 4.320 -0.007 0.000 0.216 11 A C 2.061 179.644 177.584 -0.002 0.000 1.186 11 A CA 1.895 53.931 52.037 -0.002 0.000 0.620 11 A CB -0.608 18.392 19.000 -0.002 0.000 0.822 11 A HN 0.399 nan 8.150 nan 0.000 0.443 12 D N 0.139 120.538 120.400 -0.002 0.000 2.104 12 D HA -0.142 4.494 4.640 -0.007 0.000 0.194 12 D C 2.000 178.299 176.300 -0.001 0.000 0.994 12 D CA 1.224 55.223 54.000 -0.001 0.000 0.830 12 D CB -0.293 40.506 40.800 -0.002 0.000 0.959 12 D HN 0.339 nan 8.370 nan 0.000 0.452 13 I N 1.006 121.575 120.570 -0.002 0.000 2.163 13 I HA -0.244 3.922 4.170 -0.007 0.000 0.243 13 I C 2.460 178.576 176.117 -0.002 0.000 1.085 13 I CA 1.161 62.460 61.300 -0.002 0.000 1.347 13 I CB -0.860 37.139 38.000 -0.003 0.000 1.044 13 I HN 0.009 nan 8.210 nan 0.000 0.408 14 R N 0.634 121.133 120.500 -0.002 0.000 2.073 14 R HA -0.165 4.171 4.340 -0.007 0.000 0.234 14 R C 2.225 178.525 176.300 -0.001 0.000 1.134 14 R CA 1.413 57.512 56.100 -0.002 0.000 0.952 14 R CB -0.226 30.072 30.300 -0.002 0.000 0.850 14 R HN 0.494 nan 8.270 nan 0.000 0.433 15 E N 0.275 120.474 120.200 -0.001 0.000 2.106 15 E HA -0.167 4.179 4.350 -0.007 0.000 0.192 15 E C 2.070 178.670 176.600 -0.001 0.000 0.984 15 E CA 1.056 57.455 56.400 -0.001 0.000 0.806 15 E CB -0.111 29.589 29.700 -0.001 0.000 0.750 15 E HN 0.372 nan 8.360 nan 0.000 0.458 16 A N 1.579 124.399 122.820 -0.000 0.000 1.877 16 A HA -0.176 4.140 4.320 -0.007 0.000 0.216 16 A C 2.202 179.786 177.584 0.001 0.000 1.186 16 A CA 1.133 53.170 52.037 0.000 0.000 0.620 16 A CB -0.624 18.376 19.000 -0.000 0.000 0.822 16 A HN 0.131 nan 8.150 nan 0.000 0.443 17 I N -0.222 120.349 120.570 0.001 0.000 2.361 17 I HA -0.217 3.949 4.170 -0.007 0.000 0.251 17 I C 1.734 177.852 176.117 0.001 0.000 1.133 17 I CA 1.285 62.586 61.300 0.002 0.000 1.413 17 I CB -0.407 37.593 38.000 0.001 0.000 1.073 17 I HN 0.245 nan 8.210 nan 0.000 0.424 18 D N 0.520 120.920 120.400 -0.000 0.000 2.117 18 D HA -0.185 4.451 4.640 -0.007 0.000 0.198 18 D C 2.209 178.509 176.300 -0.000 0.000 0.982 18 D CA 1.006 55.005 54.000 -0.001 0.000 0.828 18 D CB -0.188 40.611 40.800 -0.001 0.000 0.967 18 D HN 0.084 nan 8.370 nan 0.000 0.464 19 R N 0.876 121.376 120.500 0.000 0.000 2.081 19 R HA 0.000 4.336 4.340 -0.007 0.000 0.235 19 R C 2.235 178.536 176.300 0.002 0.000 1.131 19 R CA 0.937 57.038 56.100 0.001 0.000 0.960 19 R CB -0.766 29.534 30.300 0.000 0.000 0.856 19 R HN 0.192 nan 8.270 nan 0.000 0.436 20 I N 0.460 121.032 120.570 0.003 0.000 2.202 20 I HA -0.250 3.915 4.170 -0.007 0.000 0.242 20 I C 1.500 177.620 176.117 0.005 0.000 1.091 20 I CA 1.566 62.869 61.300 0.005 0.000 1.368 20 I CB -0.390 37.615 38.000 0.008 0.000 1.058 20 I HN 0.180 nan 8.210 nan 0.000 0.410 21 D N 0.729 121.131 120.400 0.003 0.000 2.123 21 D HA -0.186 4.450 4.640 -0.007 0.000 0.196 21 D C 1.986 178.284 176.300 -0.004 0.000 0.992 21 D CA 1.121 55.121 54.000 -0.000 0.000 0.833 21 D CB -0.353 40.446 40.800 -0.002 0.000 0.954 21 D HN 0.144 nan 8.370 nan 0.000 0.455 22 L N 1.126 122.347 121.223 -0.003 0.000 2.083 22 L HA -0.156 4.180 4.340 -0.007 0.000 0.209 22 L C 1.341 178.211 176.870 0.000 0.000 1.083 22 L CA 1.813 56.652 54.840 -0.003 0.000 0.752 22 L CB -0.518 41.540 42.059 -0.001 0.000 0.899 22 L HN -0.142 nan 8.230 nan 0.000 0.433 23 D N -0.282 120.120 120.400 0.003 0.000 2.117 23 D HA -0.195 4.441 4.640 -0.007 0.000 0.197 23 D C 2.335 178.640 176.300 0.009 0.000 0.987 23 D CA 1.833 55.837 54.000 0.006 0.000 0.829 23 D CB -0.138 40.666 40.800 0.006 0.000 0.961 23 D HN 0.439 nan 8.370 nan 0.000 0.460 24 I N 0.463 121.036 120.570 0.005 0.000 2.163 24 I HA -0.245 3.920 4.170 -0.007 0.000 0.243 24 I C 2.448 178.561 176.117 -0.007 0.000 1.085 24 I CA 0.676 61.977 61.300 0.002 0.000 1.347 24 I CB -0.302 37.694 38.000 -0.006 0.000 1.044 24 I HN -0.099 nan 8.210 nan 0.000 0.408 25 V N 0.663 120.569 119.914 -0.014 0.000 2.287 25 V HA -0.326 3.790 4.120 -0.007 0.000 0.248 25 V C 2.461 178.553 176.094 -0.003 0.000 1.053 25 V CA 1.982 64.270 62.300 -0.020 0.000 1.027 25 V CB -0.837 30.973 31.823 -0.021 0.000 0.646 25 V HN 0.496 nan 8.190 nan 0.000 0.447 26 Q N -0.197 119.607 119.800 0.006 0.000 2.124 26 Q HA -0.161 4.175 4.340 -0.007 0.000 0.202 26 Q C 2.422 178.442 176.000 0.032 0.000 0.977 26 Q CA 1.675 57.487 55.803 0.016 0.000 0.850 26 Q CB -0.443 28.304 28.738 0.015 0.000 0.901 26 Q HN 0.680 nan 8.270 nan 0.000 0.429 27 A N 1.094 123.935 122.820 0.034 0.000 1.902 27 A HA -0.157 4.159 4.320 -0.007 0.000 0.217 27 A C 2.086 179.713 177.584 0.073 0.000 1.181 27 A CA 1.113 53.183 52.037 0.056 0.000 0.623 27 A CB -0.655 18.374 19.000 0.049 0.000 0.818 27 A HN 0.283 nan 8.150 nan 0.000 0.443 28 L N -0.814 120.436 121.223 0.044 0.000 2.093 28 L HA -0.106 4.230 4.340 -0.007 0.000 0.208 28 L C 2.810 179.724 176.870 0.073 0.000 1.085 28 L CA 0.965 55.833 54.840 0.046 0.000 0.755 28 L CB -0.733 41.316 42.059 -0.018 0.000 0.904 28 L HN 0.502 nan 8.230 nan 0.000 0.435 29 G N -0.183 108.647 108.800 0.050 0.000 2.418 29 G HA2 -0.216 3.740 3.960 -0.007 0.000 0.217 29 G HA3 -0.216 3.740 3.960 -0.007 0.000 0.217 29 G C 1.745 176.686 174.900 0.067 0.000 1.158 29 G CA 0.323 45.454 45.100 0.052 0.000 0.771 29 G HN 0.273 nan 8.290 nan 0.000 0.545 30 R N -0.259 120.287 120.500 0.077 0.000 2.115 30 R HA 0.069 4.404 4.340 -0.007 0.000 0.230 30 R C 2.606 179.021 176.300 0.192 0.000 1.111 30 R CA 0.787 56.934 56.100 0.079 0.000 0.976 30 R CB -0.271 30.099 30.300 0.116 0.000 0.870 30 R HN 0.263 nan 8.270 nan 0.000 0.445 31 R N 0.590 121.243 120.500 0.254 0.000 2.080 31 R HA -0.107 4.229 4.340 -0.007 0.000 0.236 31 R C 2.009 178.577 176.300 0.446 0.000 1.137 31 R CA 1.507 57.824 56.100 0.361 0.000 0.943 31 R CB 0.001 30.434 30.300 0.222 0.000 0.846 31 R HN 0.064 nan 8.270 nan 0.000 0.431 32 M N 0.961 120.758 119.600 0.329 0.000 2.374 32 M HA -0.109 4.366 4.480 -0.007 0.000 0.264 32 M C 1.172 177.571 176.300 0.165 0.000 1.067 32 M CA 1.228 56.719 55.300 0.317 0.000 1.103 32 M CB -0.740 32.001 32.600 0.235 0.000 1.402 32 M HN 0.075 nan 8.290 nan 0.000 0.444 33 D N -0.568 119.876 120.400 0.073 0.000 2.264 33 D HA -0.124 4.512 4.640 -0.007 0.000 0.208 33 D C 1.597 177.817 176.300 -0.134 0.000 0.966 33 D CA 0.984 54.935 54.000 -0.081 0.000 0.864 33 D CB -0.263 40.428 40.800 -0.182 0.000 0.933 33 D HN 0.428 nan 8.370 nan 0.000 0.499 34 Y N -0.097 120.281 120.300 0.130 0.000 2.632 34 Y HA -0.044 4.502 4.550 -0.006 0.000 0.301 34 Y C 2.205 178.177 175.900 0.120 0.000 1.172 34 Y CA -0.088 58.100 58.100 0.148 0.000 1.328 34 Y CB 0.118 38.696 38.460 0.196 0.000 1.016 34 Y HN -0.158 nan 8.280 nan 0.000 0.529 35 V N 0.221 120.177 119.914 0.070 0.000 2.379 35 V HA -0.279 3.836 4.120 -0.007 0.000 0.245 35 V C 2.434 178.294 176.094 -0.390 0.000 1.044 35 V CA 1.881 64.032 62.300 -0.248 0.000 1.036 35 V CB -0.295 31.242 31.823 -0.476 0.000 0.664 35 V HN 0.339 nan 8.190 nan 0.000 0.453 36 K N 0.369 120.476 120.400 -0.489 0.000 2.032 36 K HA -0.206 4.110 4.320 -0.007 0.000 0.209 36 K C 2.166 178.634 176.600 -0.219 0.000 1.048 36 K CA 1.774 57.690 56.287 -0.620 0.000 0.927 36 K CB -0.378 31.942 32.500 -0.301 0.000 0.712 36 K HN 0.406 nan 8.250 nan 0.000 0.441 37 A N 1.088 123.877 122.820 -0.051 0.000 1.883 37 A HA -0.122 4.194 4.320 -0.007 0.000 0.217 37 A C 2.375 180.070 177.584 0.184 0.000 1.186 37 A CA 2.014 54.112 52.037 0.100 0.000 0.624 37 A CB -0.976 18.169 19.000 0.241 0.000 0.822 37 A HN 0.523 nan 8.150 nan 0.000 0.444 38 A N 0.341 123.283 122.820 0.202 0.000 1.978 38 A HA -0.118 4.198 4.320 -0.007 0.000 0.220 38 A C 2.483 180.149 177.584 0.138 0.000 1.170 38 A CA 2.387 54.573 52.037 0.249 0.000 0.636 38 A CB -1.019 18.103 19.000 0.203 0.000 0.810 38 A HN 1.102 nan 8.150 nan 0.000 0.448 39 S N 0.859 116.569 115.700 0.016 0.000 2.399 39 S HA -0.212 4.253 4.470 -0.007 0.000 0.231 39 S C 1.568 176.157 174.600 -0.019 0.000 1.022 39 S CA 1.091 59.302 58.200 0.018 0.000 0.983 39 S CB -0.496 62.792 63.200 0.146 0.000 0.803 39 S HN 0.770 nan 8.310 nan 0.000 0.480 40 R N 0.006 120.422 120.500 -0.140 0.000 3.192 40 R HA 0.538 4.874 4.340 -0.007 0.000 0.264 40 R C -0.801 175.086 176.300 -0.688 0.000 1.464 40 R CA -0.316 55.576 56.100 -0.347 0.000 1.309 40 R CB -0.786 29.263 30.300 -0.418 0.000 1.283 40 R HN 0.423 nan 8.270 nan 0.000 0.584 51 P HA -0.159 nan 4.420 nan 0.000 0.224 51 P C 1.133 178.446 177.300 0.021 0.000 1.142 51 P CA 1.618 64.743 63.100 0.043 0.000 0.778 51 P CB 0.302 32.027 31.700 0.043 0.000 0.764 52 E N -0.143 120.062 120.200 0.008 0.000 2.204 52 E HA -0.240 4.106 4.350 -0.007 0.000 0.195 52 E C 2.159 178.748 176.600 -0.018 0.000 0.990 52 E CA 0.715 57.111 56.400 -0.007 0.000 0.821 52 E CB -0.112 29.582 29.700 -0.010 0.000 0.750 52 E HN 0.103 nan 8.360 nan 0.000 0.477 53 R N 0.076 120.569 120.500 -0.012 0.000 2.062 53 R HA -0.105 4.231 4.340 -0.007 0.000 0.231 53 R C 2.306 178.582 176.300 -0.040 0.000 1.136 53 R CA 1.440 57.524 56.100 -0.026 0.000 0.948 53 R CB -0.202 30.093 30.300 -0.009 0.000 0.845 53 R HN 0.119 nan 8.270 nan 0.000 0.430 54 V N 1.336 121.238 119.914 -0.020 0.000 2.332 54 V HA -0.253 3.862 4.120 -0.007 0.000 0.248 54 V C 2.493 178.557 176.094 -0.050 0.000 1.055 54 V CA 1.929 64.208 62.300 -0.036 0.000 1.038 54 V CB -0.763 31.062 31.823 0.004 0.000 0.651 54 V HN 0.532 nan 8.190 nan 0.000 0.450 55 A N -0.270 122.530 122.820 -0.033 0.000 1.978 55 A HA -0.115 4.201 4.320 -0.007 0.000 0.220 55 A C 2.346 179.887 177.584 -0.071 0.000 1.170 55 A CA 2.182 54.194 52.037 -0.041 0.000 0.636 55 A CB -0.549 18.435 19.000 -0.026 0.000 0.810 55 A HN 0.589 nan 8.150 nan 0.000 0.448 56 A N -0.955 121.816 122.820 -0.082 0.000 1.935 56 A HA 0.139 4.455 4.320 -0.007 0.000 0.214 56 A C 2.201 179.685 177.584 -0.167 0.000 1.178 56 A CA 1.270 53.240 52.037 -0.111 0.000 0.640 56 A CB -0.404 18.540 19.000 -0.095 0.000 0.825 56 A HN 0.485 nan 8.150 nan 0.000 0.447 57 M N -0.278 119.221 119.600 -0.168 0.000 2.077 57 M HA -0.075 4.401 4.480 -0.007 0.000 0.261 57 M C 2.106 178.226 176.300 -0.300 0.000 1.070 57 M CA 1.393 56.549 55.300 -0.240 0.000 1.125 57 M CB -0.637 31.852 32.600 -0.185 0.000 1.339 57 M HN 0.336 nan 8.290 nan 0.000 0.409 58 L N 0.199 121.298 121.223 -0.206 0.000 2.021 58 L HA -0.199 4.137 4.340 -0.007 0.000 0.215 58 L C -0.338 176.394 176.870 -0.229 0.000 1.074 58 L CA 1.593 56.321 54.840 -0.186 0.000 0.760 58 L CB -2.342 39.655 42.059 -0.103 0.000 0.889 58 L HN 0.222 nan 8.230 nan 0.000 0.433 59 P HA -0.192 nan 4.420 nan 0.000 0.221 59 P C 1.293 178.390 177.300 -0.338 0.000 1.150 59 P CA 1.453 64.424 63.100 -0.216 0.000 0.800 59 P CB 0.073 31.675 31.700 -0.162 0.000 0.787 60 E N 0.451 120.358 120.200 -0.488 0.000 2.107 60 E HA -0.137 4.209 4.350 -0.007 0.000 0.191 60 E C 2.168 178.022 176.600 -1.243 0.000 0.982 60 E CA 0.664 56.573 56.400 -0.819 0.000 0.809 60 E CB -0.048 29.133 29.700 -0.865 0.000 0.756 60 E HN 0.063 nan 8.360 nan 0.000 0.459 61 R N 0.037 119.969 120.500 -0.947 0.000 2.115 61 R HA 0.020 4.355 4.340 -0.007 0.000 0.226 61 R C 2.277 178.404 176.300 -0.287 0.000 1.100 61 R CA 1.028 56.717 56.100 -0.685 0.000 0.980 61 R CB -0.165 29.722 30.300 -0.689 0.000 0.875 61 R HN 0.154 nan 8.270 nan 0.000 0.445 62 A N 1.030 123.697 122.820 -0.255 0.000 1.933 62 A HA -0.155 4.160 4.320 -0.007 0.000 0.218 62 A C 1.973 179.509 177.584 -0.080 0.000 1.175 62 A CA 1.181 53.154 52.037 -0.107 0.000 0.628 62 A CB -0.292 18.648 19.000 -0.099 0.000 0.814 62 A HN 0.188 nan 8.150 nan 0.000 0.444 63 R N -1.471 118.924 120.500 -0.174 0.000 2.081 63 R HA -0.163 4.172 4.340 -0.007 0.000 0.235 63 R C 2.019 178.367 176.300 0.079 0.000 1.131 63 R CA 1.472 57.520 56.100 -0.087 0.000 0.960 63 R CB -0.326 29.875 30.300 -0.164 0.000 0.856 63 R HN 0.731 nan 8.270 nan 0.000 0.436 64 W N 0.619 121.880 121.300 -0.065 0.000 2.338 64 W HA -0.045 4.615 4.660 -0.001 0.000 0.304 64 W C 2.420 178.926 176.519 -0.022 0.000 1.212 64 W CA 0.690 58.001 57.345 -0.058 0.000 1.264 64 W CB -1.091 28.308 29.460 -0.102 0.000 1.142 64 W HN 0.185 nan 8.180 nan 0.000 0.512 65 A N 0.190 123.140 122.820 0.217 0.000 1.883 65 A HA -0.243 4.072 4.320 -0.007 0.000 0.217 65 A C 1.931 179.587 177.584 0.119 0.000 1.186 65 A CA 2.183 54.317 52.037 0.162 0.000 0.624 65 A CB -0.894 18.193 19.000 0.146 0.000 0.822 65 A HN 0.240 nan 8.150 nan 0.000 0.444 66 E N 0.150 120.408 120.200 0.096 0.000 2.049 66 E HA -0.206 4.140 4.350 -0.007 0.000 0.198 66 E C 1.856 178.498 176.600 0.071 0.000 1.007 66 E CA 1.803 58.244 56.400 0.069 0.000 0.809 66 E CB -0.245 29.485 29.700 0.049 0.000 0.749 66 E HN 0.746 nan 8.360 nan 0.000 0.450 67 E N -0.321 119.934 120.200 0.091 0.000 2.401 67 E HA -0.090 4.256 4.350 -0.007 0.000 0.199 67 E C 0.531 177.165 176.600 0.057 0.000 1.023 67 E CA 0.384 56.829 56.400 0.075 0.000 0.859 67 E CB -0.009 29.750 29.700 0.099 0.000 0.780 67 E HN 0.218 nan 8.360 nan 0.000 0.523 68 N N -0.201 118.540 118.700 0.069 0.000 2.282 68 N HA 0.065 4.801 4.740 -0.007 0.000 0.240 68 N C 0.378 175.919 175.510 0.052 0.000 1.182 68 N CA 0.481 53.563 53.050 0.053 0.000 0.874 68 N CB 1.594 40.116 38.487 0.059 0.000 1.126 68 N HN 0.179 nan 8.380 nan 0.000 0.516 69 G N 1.299 110.128 108.800 0.049 0.000 2.203 69 G HA2 -0.276 3.680 3.960 -0.007 0.000 0.263 69 G HA3 -0.276 3.680 3.960 -0.007 0.000 0.263 69 G C -0.004 174.927 174.900 0.051 0.000 1.012 69 G CA 0.460 45.585 45.100 0.042 0.000 0.749 69 G HN 0.273 nan 8.290 nan 0.000 0.512 70 L N -0.822 120.445 121.223 0.073 0.000 2.332 70 L HA 0.565 4.900 4.340 -0.007 0.000 0.269 70 L C 0.309 177.237 176.870 0.097 0.000 1.016 70 L CA -1.076 53.820 54.840 0.093 0.000 0.809 70 L CB 1.257 43.398 42.059 0.135 0.000 1.280 70 L HN 0.135 nan 8.230 nan 0.000 0.447 71 D N 0.284 120.753 120.400 0.115 0.000 2.336 71 D HA 0.305 4.941 4.640 -0.007 0.000 0.249 71 D C 0.772 177.165 176.300 0.155 0.000 1.213 71 D CA 0.166 54.235 54.000 0.116 0.000 0.870 71 D CB 1.656 42.522 40.800 0.109 0.000 1.076 71 D HN 0.578 nan 8.370 nan 0.000 0.483 72 A N 5.732 128.616 122.820 0.107 0.000 1.869 72 A HA -0.134 4.181 4.320 -0.007 0.000 0.218 72 A C -0.373 177.270 177.584 0.098 0.000 1.203 72 A CA 1.296 53.387 52.037 0.090 0.000 0.638 72 A CB -1.583 17.445 19.000 0.047 0.000 0.831 72 A HN 0.607 nan 8.150 nan 0.000 0.450 73 P HA -0.215 nan 4.420 nan 0.000 0.216 73 P C 1.495 178.867 177.300 0.120 0.000 1.157 73 P CA 1.556 64.712 63.100 0.093 0.000 0.880 73 P CB -0.186 31.572 31.700 0.096 0.000 0.791 74 F N -0.057 119.920 119.950 0.044 0.000 2.134 74 F HA -0.168 4.354 4.527 -0.008 0.000 0.299 74 F C 1.959 177.800 175.800 0.070 0.000 1.097 74 F CA 1.304 59.332 58.000 0.047 0.000 1.264 74 F CB -0.854 38.168 39.000 0.038 0.000 1.001 74 F HN -0.304 nan 8.300 nan 0.000 0.479 75 V N 0.186 120.139 119.914 0.065 0.000 2.515 75 V HA -0.270 3.845 4.120 -0.007 0.000 0.250 75 V C 2.348 178.506 176.094 0.106 0.000 1.058 75 V CA 2.153 64.495 62.300 0.071 0.000 1.064 75 V CB -0.667 31.289 31.823 0.223 0.000 0.675 75 V HN 0.387 nan 8.190 nan 0.000 0.461 76 E N 0.281 120.515 120.200 0.057 0.000 2.072 76 E HA -0.154 4.192 4.350 -0.007 0.000 0.191 76 E C 2.321 178.927 176.600 0.009 0.000 0.985 76 E CA 1.206 57.636 56.400 0.050 0.000 0.801 76 E CB -0.417 29.288 29.700 0.010 0.000 0.750 76 E HN 0.588 nan 8.360 nan 0.000 0.452 77 G N 1.014 109.768 108.800 -0.076 0.000 2.422 77 G HA2 -0.243 3.713 3.960 -0.007 0.000 0.218 77 G HA3 -0.243 3.713 3.960 -0.007 0.000 0.218 77 G C 1.546 176.340 174.900 -0.177 0.000 1.146 77 G CA 0.511 45.545 45.100 -0.110 0.000 0.769 77 G HN 0.170 nan 8.290 nan 0.000 0.547 78 L N -0.893 120.136 121.223 -0.323 0.000 2.017 78 L HA -0.018 4.318 4.340 -0.007 0.000 0.208 78 L C 2.679 179.344 176.870 -0.342 0.000 1.073 78 L CA 1.008 55.612 54.840 -0.394 0.000 0.745 78 L CB -0.395 41.337 42.059 -0.545 0.000 0.894 78 L HN 0.171 nan 8.230 nan 0.000 0.432 79 F N -0.375 119.493 119.950 -0.136 0.000 2.325 79 F HA -0.116 4.407 4.527 -0.007 0.000 0.299 79 F C 2.505 178.221 175.800 -0.139 0.000 1.090 79 F CA 0.903 58.840 58.000 -0.105 0.000 1.392 79 F CB -0.496 38.450 39.000 -0.090 0.000 1.053 79 F HN 0.012 nan 8.300 nan 0.000 0.521 80 A N -0.597 122.207 122.820 -0.026 0.000 1.930 80 A HA -0.221 4.095 4.320 -0.007 0.000 0.217 80 A C 2.149 179.628 177.584 -0.176 0.000 1.175 80 A CA 1.524 53.448 52.037 -0.189 0.000 0.627 80 A CB -0.711 18.241 19.000 -0.079 0.000 0.815 80 A HN 0.418 nan 8.150 nan 0.000 0.443 81 Q N -0.516 119.261 119.800 -0.038 0.000 2.046 81 Q HA -0.110 4.226 4.340 -0.007 0.000 0.200 81 Q C 1.983 178.032 176.000 0.081 0.000 0.975 81 Q CA 1.622 57.455 55.803 0.051 0.000 0.836 81 Q CB -0.205 28.517 28.738 -0.026 0.000 0.896 81 Q HN 0.723 nan 8.270 nan 0.000 0.428 82 I N 0.279 120.833 120.570 -0.027 0.000 2.252 82 I HA -0.292 3.873 4.170 -0.007 0.000 0.245 82 I C 2.112 178.321 176.117 0.155 0.000 1.102 82 I CA 0.983 62.295 61.300 0.020 0.000 1.385 82 I CB -0.140 37.769 38.000 -0.151 0.000 1.064 82 I HN 0.264 nan 8.210 nan 0.000 0.414 83 I N -0.087 120.522 120.570 0.066 0.000 2.252 83 I HA -0.306 3.860 4.170 -0.007 0.000 0.245 83 I C 2.354 178.566 176.117 0.158 0.000 1.102 83 I CA 1.585 62.924 61.300 0.065 0.000 1.385 83 I CB -0.594 37.363 38.000 -0.072 0.000 1.064 83 I HN 0.283 nan 8.210 nan 0.000 0.414 84 H N -0.933 118.249 119.070 0.186 0.000 2.423 84 H HA -0.216 4.335 4.556 -0.008 0.000 0.297 84 H C 1.999 177.435 175.328 0.180 0.000 1.075 84 H CA 1.272 57.412 56.048 0.154 0.000 1.342 84 H CB -0.035 29.796 29.762 0.115 0.000 1.395 84 H HN 0.483 nan 8.280 nan 0.000 0.530 85 W N 1.078 122.499 121.300 0.202 0.000 2.381 85 W HA -0.260 4.395 4.660 -0.008 0.000 0.301 85 W C 1.778 178.395 176.519 0.164 0.000 1.205 85 W CA 1.315 58.749 57.345 0.148 0.000 1.285 85 W CB -0.751 28.774 29.460 0.108 0.000 1.133 85 W HN 0.214 nan 8.180 nan 0.000 0.521 86 Y N 1.120 121.611 120.300 0.320 0.000 2.145 86 Y HA -0.247 4.299 4.550 -0.007 0.000 0.286 86 Y C 2.532 178.497 175.900 0.108 0.000 1.145 86 Y CA 2.832 61.066 58.100 0.223 0.000 1.148 86 Y CB -0.868 37.709 38.460 0.194 0.000 0.981 86 Y HN -0.178 nan 8.280 nan 0.000 0.507 87 I N 0.080 120.823 120.570 0.288 0.000 2.127 87 I HA -0.367 3.799 4.170 -0.007 0.000 0.241 87 I C 2.696 178.818 176.117 0.009 0.000 1.075 87 I CA 1.384 62.778 61.300 0.157 0.000 1.334 87 I CB -0.837 37.281 38.000 0.197 0.000 1.040 87 I HN 0.353 nan 8.210 nan 0.000 0.405 88 A N 0.238 123.041 122.820 -0.028 0.000 1.908 88 A HA -0.278 4.038 4.320 -0.007 0.000 0.218 88 A C 2.191 179.674 177.584 -0.168 0.000 1.181 88 A CA 2.091 54.055 52.037 -0.122 0.000 0.627 88 A CB -0.568 18.298 19.000 -0.224 0.000 0.818 88 A HN 0.414 nan 8.150 nan 0.000 0.445 89 E N 0.100 120.161 120.200 -0.231 0.000 2.110 89 E HA -0.188 4.157 4.350 -0.007 0.000 0.193 89 E C 2.112 178.663 176.600 -0.081 0.000 0.988 89 E CA 1.634 57.927 56.400 -0.178 0.000 0.804 89 E CB -0.355 29.265 29.700 -0.133 0.000 0.745 89 E HN 0.718 nan 8.360 nan 0.000 0.458 90 Q N -0.213 119.499 119.800 -0.146 0.000 2.030 90 Q HA -0.159 4.177 4.340 -0.007 0.000 0.204 90 Q C 2.365 178.425 176.000 0.100 0.000 0.986 90 Q CA 1.914 57.666 55.803 -0.085 0.000 0.843 90 Q CB -0.254 28.408 28.738 -0.127 0.000 0.904 90 Q HN 0.409 nan 8.270 nan 0.000 0.420 91 I N 0.601 121.214 120.570 0.072 0.000 2.264 91 I HA -0.298 3.868 4.170 -0.007 0.000 0.248 91 I C 2.495 178.727 176.117 0.191 0.000 1.111 91 I CA 1.184 62.578 61.300 0.156 0.000 1.382 91 I CB -0.311 37.736 38.000 0.080 0.000 1.060 91 I HN 0.162 nan 8.210 nan 0.000 0.418 92 K N 0.495 120.949 120.400 0.089 0.000 2.057 92 K HA -0.235 4.081 4.320 -0.007 0.000 0.206 92 K C 2.372 179.029 176.600 0.095 0.000 1.050 92 K CA 1.385 57.702 56.287 0.049 0.000 0.935 92 K CB -0.216 32.271 32.500 -0.022 0.000 0.715 92 K HN 0.242 nan 8.250 nan 0.000 0.439 93 Y N 0.215 120.533 120.300 0.030 0.000 2.293 93 Y HA -0.214 4.332 4.550 -0.007 0.000 0.291 93 Y C 1.906 177.882 175.900 0.126 0.000 1.137 93 Y CA 1.326 59.455 58.100 0.047 0.000 1.202 93 Y CB -0.323 38.155 38.460 0.030 0.000 0.990 93 Y HN 0.287 nan 8.280 nan 0.000 0.537 94 W N 1.948 123.340 121.300 0.154 0.000 2.317 94 W HA -0.261 4.395 4.660 -0.006 0.000 0.318 94 W C 1.190 177.686 176.519 -0.039 0.000 1.227 94 W CA 1.438 58.831 57.345 0.081 0.000 1.269 94 W CB -0.333 29.161 29.460 0.056 0.000 1.155 94 W HN -0.046 nan 8.180 nan 0.000 0.484 95 R N 2.558 122.951 120.500 -0.178 0.000 4.902 95 R HA 0.014 4.350 4.340 -0.007 0.000 0.201 95 R C 0.560 176.682 176.300 -0.296 0.000 2.020 95 R CA -0.081 55.806 56.100 -0.355 0.000 1.674 95 R CB -0.552 29.634 30.300 -0.190 0.000 1.349 95 R HN 0.352 nan 8.270 nan 0.000 0.813 96 Q N 0.000 119.578 119.800 -0.370 0.000 2.315 96 Q HA 0.000 4.336 4.340 -0.007 0.000 0.214 96 Q CA 0.000 55.587 55.803 -0.359 0.000 1.022 96 Q CB 0.000 28.498 28.738 -0.399 0.000 1.108 96 Q HN 0.000 nan 8.270 nan 0.000 0.481