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 3kfu_1_J DATA FIRST_RESID 3 DATA SEQUENCE ELSPELLRKL ETLAKIRLSP EEEALLLQDL KRILDFVDAL PRVEEXXXEE DATA SEQUENCE ALGRLREDEP RPSLPQAEAL ALAPEAEDGF FRVPPV 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 3 E HA 0.000 nan 4.350 nan 0.000 0.291 3 E C 0.000 176.605 176.600 0.008 0.000 1.382 3 E CA 0.000 56.405 56.400 0.008 0.000 0.976 3 E CB 0.000 29.704 29.700 0.006 0.000 0.812 4 L N 1.856 123.084 121.223 0.008 0.000 2.457 4 L HA 0.494 4.834 4.340 -0.000 0.000 0.266 4 L C -0.695 176.179 176.870 0.007 0.000 0.979 4 L CA -0.218 54.627 54.840 0.008 0.000 0.857 4 L CB 1.692 43.757 42.059 0.011 0.000 1.213 4 L HN 0.335 nan 8.230 nan 0.000 0.418 5 S N 3.989 119.693 115.700 0.005 0.000 2.610 5 S HA 0.596 5.065 4.470 -0.000 0.000 0.273 5 S C -1.970 172.633 174.600 0.004 0.000 1.274 5 S CA -1.060 57.142 58.200 0.004 0.000 1.023 5 S CB 1.094 64.296 63.200 0.004 0.000 0.962 5 S HN 0.558 nan 8.310 nan 0.000 0.523 6 P HA -0.084 nan 4.420 nan 0.000 0.218 6 P C 0.868 178.169 177.300 0.003 0.000 1.146 6 P CA 1.108 64.210 63.100 0.003 0.000 0.813 6 P CB 0.049 31.750 31.700 0.003 0.000 0.778 7 E N -0.999 119.203 120.200 0.003 0.000 2.072 7 E HA -0.123 4.227 4.350 -0.000 0.000 0.191 7 E C 1.832 178.433 176.600 0.003 0.000 0.985 7 E CA 0.762 57.163 56.400 0.002 0.000 0.801 7 E CB -1.151 28.550 29.700 0.002 0.000 0.750 7 E HN 0.110 nan 8.360 nan 0.000 0.452 8 L N 0.275 121.500 121.223 0.003 0.000 2.017 8 L HA -0.132 4.208 4.340 -0.000 0.000 0.208 8 L C 2.133 179.005 176.870 0.004 0.000 1.073 8 L CA 1.353 56.195 54.840 0.004 0.000 0.745 8 L CB -0.459 41.603 42.059 0.004 0.000 0.894 8 L HN 0.206 nan 8.230 nan 0.000 0.432 9 L N -1.035 120.191 121.223 0.004 0.000 1.990 9 L HA -0.336 4.004 4.340 -0.000 0.000 0.213 9 L C 2.830 179.702 176.870 0.003 0.000 1.072 9 L CA 1.575 56.418 54.840 0.004 0.000 0.755 9 L CB -0.330 41.731 42.059 0.004 0.000 0.889 9 L HN 0.285 nan 8.230 nan 0.000 0.432 10 R N -0.379 120.123 120.500 0.003 0.000 2.096 10 R HA -0.253 4.087 4.340 -0.000 0.000 0.240 10 R C 2.340 178.641 176.300 0.002 0.000 1.139 10 R CA 1.863 57.964 56.100 0.002 0.000 0.952 10 R CB -0.307 29.994 30.300 0.002 0.000 0.854 10 R HN 0.318 nan 8.270 nan 0.000 0.436 11 K N 0.957 121.358 120.400 0.002 0.000 2.026 11 K HA -0.139 4.181 4.320 -0.000 0.000 0.208 11 K C 2.113 178.714 176.600 0.002 0.000 1.048 11 K CA 1.221 57.509 56.287 0.002 0.000 0.929 11 K CB -0.050 32.451 32.500 0.002 0.000 0.713 11 K HN 0.108 nan 8.250 nan 0.000 0.439 12 L N 1.196 122.420 121.223 0.003 0.000 1.994 12 L HA -0.197 4.143 4.340 -0.000 0.000 0.208 12 L C 2.583 179.455 176.870 0.003 0.000 1.071 12 L CA 1.789 56.630 54.840 0.003 0.000 0.745 12 L CB -0.767 41.295 42.059 0.004 0.000 0.892 12 L HN 0.395 nan 8.230 nan 0.000 0.431 13 E N -0.626 119.575 120.200 0.003 0.000 2.209 13 E HA -0.197 4.153 4.350 -0.000 0.000 0.196 13 E C 1.770 178.371 176.600 0.001 0.000 0.993 13 E CA 1.697 58.099 56.400 0.002 0.000 0.819 13 E CB -0.437 29.264 29.700 0.002 0.000 0.745 13 E HN 0.385 nan 8.360 nan 0.000 0.477 14 T N 1.630 116.185 114.554 0.001 0.000 2.698 14 T HA -0.054 4.296 4.350 -0.000 0.000 0.260 14 T C 1.885 176.586 174.700 0.001 0.000 1.044 14 T CA 1.117 63.217 62.100 0.001 0.000 1.149 14 T CB -0.262 68.607 68.868 0.001 0.000 0.864 14 T HN 0.074 nan 8.240 nan 0.000 0.419 15 L N 0.830 122.054 121.223 0.001 0.000 2.127 15 L HA -0.089 4.251 4.340 -0.000 0.000 0.211 15 L C 2.583 179.453 176.870 0.000 0.000 1.089 15 L CA 1.321 56.161 54.840 0.000 0.000 0.757 15 L CB -0.393 41.667 42.059 0.001 0.000 0.899 15 L HN 0.240 nan 8.230 nan 0.000 0.434 16 A N -1.631 121.189 122.820 0.001 0.000 2.251 16 A HA 0.005 4.325 4.320 -0.000 0.000 0.209 16 A C 0.918 178.502 177.584 -0.000 0.000 1.187 16 A CA -0.123 51.914 52.037 0.000 0.000 0.823 16 A CB -0.138 18.863 19.000 0.001 0.000 0.846 16 A HN 0.306 nan 8.150 nan 0.000 0.486 17 K N -0.439 119.961 120.400 -0.000 0.000 3.278 17 K HA -0.171 4.149 4.320 -0.000 0.000 0.270 17 K C -0.989 175.611 176.600 0.000 0.000 0.955 17 K CA 0.871 57.158 56.287 -0.000 0.000 0.723 17 K CB -1.529 30.970 32.500 -0.001 0.000 1.382 17 K HN 0.597 nan 8.250 nan 0.000 0.461 18 I N 1.058 121.628 120.570 0.001 0.000 2.439 18 I HA 0.201 4.371 4.170 -0.000 0.000 0.285 18 I C 0.325 176.443 176.117 0.001 0.000 1.021 18 I CA -0.647 60.653 61.300 0.001 0.000 1.091 18 I CB 1.686 39.686 38.000 0.001 0.000 1.242 18 I HN 0.084 nan 8.210 nan 0.000 0.439 19 R N 8.025 128.525 120.500 0.001 0.000 2.204 19 R HA 0.516 4.856 4.340 -0.000 0.000 0.341 19 R C -0.978 175.323 176.300 0.001 0.000 1.035 19 R CA -0.470 55.631 56.100 0.001 0.000 0.887 19 R CB 0.528 30.829 30.300 0.001 0.000 1.114 19 R HN 0.639 nan 8.270 nan 0.000 0.473 20 L N 0.755 121.979 121.223 0.001 0.000 2.334 20 L HA 0.595 4.935 4.340 -0.000 0.000 0.272 20 L C 0.158 177.029 176.870 0.001 0.000 1.020 20 L CA -0.935 53.906 54.840 0.001 0.000 0.812 20 L CB 1.721 43.781 42.059 0.001 0.000 1.264 20 L HN 0.348 nan 8.230 nan 0.000 0.439 21 S N 0.891 116.592 115.700 0.001 0.000 2.585 21 S HA 0.290 4.760 4.470 -0.000 0.000 0.273 21 S C -1.556 173.045 174.600 0.001 0.000 1.339 21 S CA -0.972 57.228 58.200 0.001 0.000 1.028 21 S CB 0.876 64.077 63.200 0.001 0.000 0.906 21 S HN 0.632 nan 8.310 nan 0.000 0.528 22 P HA -0.092 nan 4.420 nan 0.000 0.218 22 P C 0.636 177.937 177.300 0.001 0.000 1.146 22 P CA 1.147 64.248 63.100 0.001 0.000 0.813 22 P CB 0.120 31.820 31.700 0.001 0.000 0.778 23 E N -0.269 119.931 120.200 0.000 0.000 2.046 23 E HA -0.147 4.203 4.350 -0.000 0.000 0.190 23 E C 1.956 178.556 176.600 -0.000 0.000 0.982 23 E CA 1.071 57.471 56.400 -0.000 0.000 0.800 23 E CB -0.743 28.957 29.700 -0.000 0.000 0.756 23 E HN 0.385 nan 8.360 nan 0.000 0.449 24 E N 0.813 121.013 120.200 -0.000 0.000 2.110 24 E HA -0.188 4.162 4.350 -0.000 0.000 0.193 24 E C 1.995 178.595 176.600 0.000 0.000 0.988 24 E CA 0.859 57.258 56.400 -0.000 0.000 0.804 24 E CB -0.063 29.637 29.700 -0.000 0.000 0.745 24 E HN 0.325 nan 8.360 nan 0.000 0.458 25 E N 0.577 120.777 120.200 0.001 0.000 2.058 25 E HA -0.230 4.120 4.350 -0.000 0.000 0.194 25 E C 2.137 178.738 176.600 0.001 0.000 0.997 25 E CA 1.107 57.508 56.400 0.001 0.000 0.801 25 E CB -0.152 29.549 29.700 0.001 0.000 0.746 25 E HN 0.222 nan 8.360 nan 0.000 0.450 26 A N 1.013 123.834 122.820 0.001 0.000 1.972 26 A HA -0.153 4.167 4.320 -0.000 0.000 0.219 26 A C 2.111 179.695 177.584 0.001 0.000 1.169 26 A CA 0.942 52.979 52.037 0.001 0.000 0.635 26 A CB -0.386 18.615 19.000 0.001 0.000 0.810 26 A HN 0.194 nan 8.150 nan 0.000 0.446 27 L N -0.283 120.940 121.223 -0.000 0.000 2.007 27 L HA -0.001 4.339 4.340 -0.000 0.000 0.205 27 L C 2.247 179.117 176.870 -0.001 0.000 1.073 27 L CA 1.648 56.487 54.840 -0.001 0.000 0.744 27 L CB -0.635 41.422 42.059 -0.002 0.000 0.898 27 L HN 0.367 nan 8.230 nan 0.000 0.435 28 L N -0.755 120.468 121.223 0.000 0.000 2.187 28 L HA -0.221 4.119 4.340 -0.000 0.000 0.213 28 L C 2.482 179.353 176.870 0.003 0.000 1.100 28 L CA 0.760 55.601 54.840 0.001 0.000 0.765 28 L CB -0.606 41.454 42.059 0.002 0.000 0.904 28 L HN 0.384 nan 8.230 nan 0.000 0.437 29 L N -0.444 120.781 121.223 0.003 0.000 2.083 29 L HA -0.224 4.116 4.340 -0.000 0.000 0.209 29 L C 2.600 179.473 176.870 0.005 0.000 1.083 29 L CA 1.770 56.613 54.840 0.004 0.000 0.752 29 L CB -0.549 41.513 42.059 0.004 0.000 0.899 29 L HN 0.263 nan 8.230 nan 0.000 0.433 30 Q N -0.650 119.152 119.800 0.003 0.000 2.096 30 Q HA -0.117 4.223 4.340 -0.000 0.000 0.197 30 Q C 1.938 177.940 176.000 0.004 0.000 0.964 30 Q CA 1.395 57.200 55.803 0.003 0.000 0.838 30 Q CB -0.423 28.315 28.738 0.001 0.000 0.906 30 Q HN 0.535 nan 8.270 nan 0.000 0.444 31 D N 0.886 121.287 120.400 0.001 0.000 2.078 31 D HA -0.123 4.516 4.640 -0.000 0.000 0.193 31 D C 2.056 178.361 176.300 0.007 0.000 0.990 31 D CA 0.610 54.609 54.000 -0.001 0.000 0.827 31 D CB -0.176 40.622 40.800 -0.004 0.000 0.975 31 D HN 0.081 nan 8.370 nan 0.000 0.451 32 L N 0.806 122.035 121.223 0.010 0.000 2.051 32 L HA -0.237 4.103 4.340 -0.000 0.000 0.214 32 L C 2.341 179.225 176.870 0.024 0.000 1.076 32 L CA 1.472 56.322 54.840 0.018 0.000 0.758 32 L CB -0.941 41.126 42.059 0.014 0.000 0.890 32 L HN 0.093 nan 8.230 nan 0.000 0.433 33 K N 0.665 121.077 120.400 0.020 0.000 1.991 33 K HA -0.198 4.122 4.320 -0.000 0.000 0.212 33 K C 2.170 178.791 176.600 0.034 0.000 1.049 33 K CA 1.645 57.946 56.287 0.023 0.000 0.932 33 K CB -0.314 32.197 32.500 0.017 0.000 0.717 33 K HN 0.089 nan 8.250 nan 0.000 0.441 34 R N -0.001 120.517 120.500 0.030 0.000 2.091 34 R HA -0.079 4.261 4.340 -0.000 0.000 0.238 34 R C 2.469 178.814 176.300 0.074 0.000 1.136 34 R CA 1.977 58.101 56.100 0.040 0.000 0.959 34 R CB -0.524 29.784 30.300 0.014 0.000 0.856 34 R HN 0.307 nan 8.270 nan 0.000 0.437 35 I N 0.769 121.376 120.570 0.063 0.000 2.179 35 I HA -0.291 3.879 4.170 -0.000 0.000 0.242 35 I C 2.166 178.370 176.117 0.146 0.000 1.088 35 I CA 1.302 62.665 61.300 0.106 0.000 1.357 35 I CB -0.285 37.753 38.000 0.064 0.000 1.051 35 I HN 0.179 nan 8.210 nan 0.000 0.409 36 L N 0.269 121.544 121.223 0.087 0.000 2.265 36 L HA -0.204 4.136 4.340 -0.000 0.000 0.215 36 L C 1.817 178.724 176.870 0.062 0.000 1.117 36 L CA 0.959 55.838 54.840 0.065 0.000 0.782 36 L CB -0.644 41.439 42.059 0.039 0.000 0.914 36 L HN 0.271 nan 8.230 nan 0.000 0.441 37 D N -0.356 120.093 120.400 0.081 0.000 2.137 37 D HA -0.162 4.478 4.640 -0.000 0.000 0.202 37 D C 1.808 178.165 176.300 0.095 0.000 0.970 37 D CA 0.844 54.887 54.000 0.072 0.000 0.837 37 D CB -0.124 40.719 40.800 0.071 0.000 0.981 37 D HN 0.154 nan 8.370 nan 0.000 0.475 38 F N 1.388 121.337 119.950 -0.000 0.000 2.095 38 F HA -0.220 4.307 4.527 -0.000 0.000 0.298 38 F C 2.055 177.855 175.800 -0.001 0.000 1.104 38 F CA 1.169 59.168 58.000 -0.000 0.000 1.232 38 F CB -0.430 38.570 39.000 -0.000 0.000 0.987 38 F HN -0.192 nan 8.300 nan 0.000 0.475 39 V N 0.399 120.270 119.914 -0.072 0.000 2.343 39 V HA -0.291 3.829 4.120 -0.000 0.000 0.247 39 V C 2.031 178.032 176.094 -0.155 0.000 1.051 39 V CA 2.228 64.426 62.300 -0.170 0.000 1.036 39 V CB -0.804 31.018 31.823 -0.001 0.000 0.654 39 V HN 0.326 nan 8.190 nan 0.000 0.451 40 D N 0.282 120.635 120.400 -0.079 0.000 2.309 40 D HA -0.105 4.535 4.640 -0.000 0.000 0.212 40 D C 1.939 178.188 176.300 -0.085 0.000 0.968 40 D CA 1.059 55.023 54.000 -0.061 0.000 0.882 40 D CB -0.042 40.743 40.800 -0.025 0.000 0.918 40 D HN 0.420 nan 8.370 nan 0.000 0.503 41 A N -0.115 122.623 122.820 -0.136 0.000 2.168 41 A HA 0.026 4.346 4.320 -0.000 0.000 0.215 41 A C 1.216 178.715 177.584 -0.141 0.000 1.152 41 A CA -0.100 51.856 52.037 -0.136 0.000 0.716 41 A CB -0.478 18.419 19.000 -0.172 0.000 0.794 41 A HN 0.340 nan 8.150 nan 0.000 0.465 42 L N 1.608 122.737 121.223 -0.157 0.000 2.534 42 L HA 0.125 4.465 4.340 -0.000 0.000 0.271 42 L C -2.088 174.735 176.870 -0.079 0.000 1.178 42 L CA -1.405 53.359 54.840 -0.126 0.000 0.907 42 L CB 0.679 42.668 42.059 -0.116 0.000 1.164 42 L HN 0.155 nan 8.230 nan 0.000 0.482 43 P HA 0.154 nan 4.420 nan 0.000 0.271 43 P C -0.897 176.380 177.300 -0.037 0.000 1.218 43 P CA -0.343 62.730 63.100 -0.045 0.000 0.780 43 P CB 0.519 32.195 31.700 -0.039 0.000 0.901 44 R N 1.577 122.060 120.500 -0.029 0.000 2.410 44 R HA 0.559 4.899 4.340 -0.000 0.000 0.288 44 R C -1.203 175.085 176.300 -0.019 0.000 1.051 44 R CA -0.444 55.642 56.100 -0.023 0.000 1.021 44 R CB 0.472 30.761 30.300 -0.020 0.000 1.032 44 R HN 0.255 nan 8.270 nan 0.000 0.481 45 V N 3.000 122.903 119.914 -0.017 0.000 3.049 45 V HA 0.229 4.349 4.120 -0.000 0.000 0.309 45 V C -0.841 175.246 176.094 -0.012 0.000 1.148 45 V CA -0.999 61.292 62.300 -0.014 0.000 0.990 45 V CB 2.363 34.177 31.823 -0.015 0.000 1.039 45 V HN 0.878 nan 8.190 nan 0.000 0.430 46 E N 1.795 121.989 120.200 -0.010 0.000 2.383 46 E HA 0.419 4.769 4.350 -0.000 0.000 0.264 46 E C -0.379 176.217 176.600 -0.007 0.000 1.050 46 E CA -0.117 56.279 56.400 -0.008 0.000 0.896 46 E CB 1.400 31.096 29.700 -0.007 0.000 0.982 46 E HN 0.660 nan 8.360 nan 0.000 0.424 52 E N 0.303 120.502 120.200 -0.001 0.000 2.301 52 E HA 0.584 4.934 4.350 -0.000 0.000 0.275 52 E C -0.818 175.782 176.600 -0.001 0.000 1.030 52 E CA -0.825 55.574 56.400 -0.001 0.000 0.852 52 E CB 1.276 30.976 29.700 -0.001 0.000 1.060 52 E HN 0.461 nan 8.360 nan 0.000 0.401 53 A N 3.849 126.669 122.820 -0.001 0.000 2.350 53 A HA 0.259 4.579 4.320 -0.000 0.000 0.293 53 A C 0.169 177.753 177.584 -0.001 0.000 1.231 53 A CA -0.159 51.878 52.037 -0.001 0.000 0.883 53 A CB -0.253 18.747 19.000 -0.001 0.000 1.133 53 A HN 0.643 nan 8.150 nan 0.000 0.533 54 L N 3.596 124.818 121.223 -0.001 0.000 3.267 54 L HA 0.255 4.595 4.340 -0.000 0.000 0.289 54 L C 1.202 178.071 176.870 -0.000 0.000 1.260 54 L CA -0.367 54.472 54.840 -0.000 0.000 1.034 54 L CB 0.364 42.423 42.059 -0.000 0.000 1.413 54 L HN 0.803 nan 8.230 nan 0.000 0.594 55 G N 1.144 109.943 108.800 -0.000 0.000 2.606 55 G HA2 0.433 4.392 3.960 -0.000 0.000 0.252 55 G HA3 0.433 4.392 3.960 -0.000 0.000 0.252 55 G C -0.125 174.774 174.900 -0.000 0.000 1.206 55 G CA -0.313 44.786 45.100 -0.000 0.000 0.861 55 G HN 0.366 nan 8.290 nan 0.000 0.561 56 R N -0.827 119.673 120.500 -0.000 0.000 2.892 56 R HA 0.780 5.120 4.340 -0.000 0.000 0.265 56 R C -1.523 174.776 176.300 -0.000 0.000 1.025 56 R CA -1.009 55.091 56.100 -0.000 0.000 0.982 56 R CB 1.311 31.611 30.300 -0.000 0.000 1.185 56 R HN 0.301 nan 8.270 nan 0.000 0.484 57 L N 0.634 121.857 121.223 -0.000 0.000 2.333 57 L HA 0.537 4.877 4.340 -0.000 0.000 0.269 57 L C -0.007 176.863 176.870 -0.000 0.000 1.010 57 L CA -0.889 53.951 54.840 -0.000 0.000 0.818 57 L CB 1.759 43.818 42.059 -0.000 0.000 1.306 57 L HN 0.645 nan 8.230 nan 0.000 0.430 58 R N 1.460 121.960 120.500 -0.000 0.000 2.428 58 R HA 0.341 4.681 4.340 -0.000 0.000 0.294 58 R C -0.678 175.622 176.300 0.000 0.000 1.000 58 R CA -0.689 55.411 56.100 0.000 0.000 0.960 58 R CB 0.920 31.220 30.300 -0.000 0.000 1.076 58 R HN 0.500 nan 8.270 nan 0.000 0.475 59 E N 1.878 122.078 120.200 0.000 0.000 2.390 59 E HA -0.058 4.292 4.350 -0.000 0.000 0.261 59 E C -0.401 176.199 176.600 0.000 0.000 1.076 59 E CA 0.058 56.458 56.400 0.000 0.000 0.905 59 E CB 0.766 30.466 29.700 0.000 0.000 0.984 59 E HN 0.533 nan 8.360 nan 0.000 0.427 60 D N 1.972 122.372 120.400 0.000 0.000 2.977 60 D HA -0.019 4.621 4.640 -0.000 0.000 0.241 60 D C -0.700 175.600 176.300 0.000 0.000 1.206 60 D CA 0.106 54.106 54.000 0.001 0.000 0.902 60 D CB -0.282 40.519 40.800 0.001 0.000 1.131 60 D HN 0.233 nan 8.370 nan 0.000 0.447 61 E N 0.926 121.126 120.200 0.000 0.000 2.156 61 E HA 0.358 4.708 4.350 -0.000 0.000 0.279 61 E C -2.032 174.568 176.600 0.000 0.000 0.965 61 E CA -1.916 54.485 56.400 0.000 0.000 0.789 61 E CB 1.011 30.711 29.700 0.000 0.000 1.098 61 E HN 0.199 nan 8.360 nan 0.000 0.397 62 P HA 0.038 nan 4.420 nan 0.000 0.266 62 P C -0.792 176.508 177.300 0.000 0.000 1.195 62 P CA 0.053 63.153 63.100 0.000 0.000 0.768 62 P CB 0.567 32.267 31.700 0.000 0.000 0.838 63 R N 2.805 123.306 120.500 0.001 0.000 2.561 63 R HA 0.393 4.733 4.340 -0.000 0.000 0.297 63 R C -2.358 173.943 176.300 0.001 0.000 0.969 63 R CA -1.866 54.235 56.100 0.001 0.000 0.879 63 R CB 0.898 31.198 30.300 0.001 0.000 1.178 63 R HN 0.371 nan 8.270 nan 0.000 0.445 64 P HA -0.040 nan 4.420 nan 0.000 0.263 64 P C -0.831 176.470 177.300 0.001 0.000 1.168 64 P CA 0.436 63.536 63.100 0.000 0.000 0.759 64 P CB 0.605 32.305 31.700 -0.000 0.000 0.782 65 S N 1.056 116.756 115.700 0.001 0.000 2.713 65 S HA 0.401 4.870 4.470 -0.000 0.000 0.283 65 S C 0.208 174.811 174.600 0.004 0.000 1.161 65 S CA -0.751 57.452 58.200 0.004 0.000 0.999 65 S CB 0.451 63.653 63.200 0.003 0.000 1.039 65 S HN 0.283 nan 8.310 nan 0.000 0.548 66 L N 2.401 123.629 121.223 0.009 0.000 2.456 66 L HA 0.225 4.565 4.340 -0.000 0.000 0.272 66 L C -2.060 174.812 176.870 0.003 0.000 1.189 66 L CA -1.446 53.400 54.840 0.011 0.000 0.846 66 L CB -0.182 41.892 42.059 0.024 0.000 1.111 66 L HN 0.395 nan 8.230 nan 0.000 0.475 67 P HA 0.007 nan 4.420 nan 0.000 0.271 67 P C 0.161 177.448 177.300 -0.022 0.000 1.216 67 P CA -0.279 62.813 63.100 -0.014 0.000 0.771 67 P CB 0.686 32.378 31.700 -0.013 0.000 0.864 68 Q N 2.938 122.715 119.800 -0.039 0.000 2.173 68 Q HA -0.296 4.043 4.340 -0.000 0.000 0.208 68 Q C 1.664 177.619 176.000 -0.076 0.000 0.989 68 Q CA 2.181 57.944 55.803 -0.066 0.000 0.872 68 Q CB -0.354 28.329 28.738 -0.092 0.000 0.909 68 Q HN 0.577 nan 8.270 nan 0.000 0.420 69 A N 0.997 123.782 122.820 -0.058 0.000 1.865 69 A HA -0.240 4.079 4.320 -0.000 0.000 0.217 69 A C 1.803 179.362 177.584 -0.041 0.000 1.191 69 A CA 1.773 53.777 52.037 -0.054 0.000 0.623 69 A CB -0.625 18.352 19.000 -0.037 0.000 0.826 69 A HN 0.572 nan 8.150 nan 0.000 0.444 70 E N -0.370 119.818 120.200 -0.020 0.000 2.153 70 E HA -0.099 4.251 4.350 -0.000 0.000 0.194 70 E C 2.290 178.901 176.600 0.018 0.000 0.988 70 E CA 0.833 57.233 56.400 -0.001 0.000 0.811 70 E CB -0.267 29.437 29.700 0.006 0.000 0.746 70 E HN 0.634 nan 8.360 nan 0.000 0.466 71 A N 1.377 124.210 122.820 0.021 0.000 1.855 71 A HA -0.112 4.208 4.320 -0.000 0.000 0.215 71 A C 2.156 179.778 177.584 0.063 0.000 1.191 71 A CA 0.884 52.977 52.037 0.092 0.000 0.613 71 A CB -0.611 18.461 19.000 0.121 0.000 0.829 71 A HN 0.131 nan 8.150 nan 0.000 0.442 72 L N -0.482 120.656 121.223 -0.141 0.000 2.456 72 L HA -0.116 4.224 4.340 -0.000 0.000 0.224 72 L C 2.730 179.536 176.870 -0.107 0.000 1.148 72 L CA 0.592 55.245 54.840 -0.312 0.000 0.825 72 L CB -0.437 41.410 42.059 -0.354 0.000 0.937 72 L HN 0.457 nan 8.230 nan 0.000 0.450 73 A N -0.064 122.737 122.820 -0.031 0.000 2.168 73 A HA -0.015 4.305 4.320 -0.000 0.000 0.215 73 A C 2.102 179.710 177.584 0.039 0.000 1.152 73 A CA 0.843 52.879 52.037 -0.000 0.000 0.716 73 A CB -0.295 18.706 19.000 0.001 0.000 0.794 73 A HN 0.432 nan 8.150 nan 0.000 0.465 74 L N -1.092 120.184 121.223 0.089 0.000 2.416 74 L HA 0.196 4.536 4.340 -0.000 0.000 0.216 74 L C 1.449 178.411 176.870 0.154 0.000 1.098 74 L CA 0.117 55.028 54.840 0.117 0.000 0.840 74 L CB -0.420 41.725 42.059 0.143 0.000 0.981 74 L HN 0.320 nan 8.230 nan 0.000 0.462 75 A N 0.915 123.860 122.820 0.208 0.000 2.488 75 A HA 0.261 4.581 4.320 -0.000 0.000 0.249 75 A C -1.368 176.291 177.584 0.125 0.000 1.083 75 A CA -0.880 51.308 52.037 0.252 0.000 0.768 75 A CB -0.042 19.103 19.000 0.242 0.000 1.017 75 A HN 0.028 nan 8.150 nan 0.000 0.496 76 P HA -0.021 nan 4.420 nan 0.000 0.219 76 P C -0.016 177.320 177.300 0.061 0.000 1.150 76 P CA 1.200 64.343 63.100 0.072 0.000 0.814 76 P CB 0.319 32.058 31.700 0.065 0.000 0.787 77 E N -1.009 119.240 120.200 0.081 0.000 2.278 77 E HA 0.635 4.985 4.350 -0.000 0.000 0.272 77 E C -1.338 175.297 176.600 0.057 0.000 0.890 77 E CA -0.746 55.690 56.400 0.059 0.000 0.770 77 E CB 2.496 32.230 29.700 0.058 0.000 1.212 77 E HN -0.098 nan 8.360 nan 0.000 0.415 78 A N 2.981 125.808 122.820 0.011 0.000 2.469 78 A HA 0.733 5.053 4.320 -0.000 0.000 0.299 78 A C -1.151 176.439 177.584 0.009 0.000 1.098 78 A CA -0.595 51.427 52.037 -0.025 0.000 0.737 78 A CB 1.907 20.830 19.000 -0.128 0.000 1.312 78 A HN 0.622 nan 8.150 nan 0.000 0.414 79 E N 1.276 121.504 120.200 0.047 0.000 2.378 79 E HA 0.381 4.731 4.350 -0.000 0.000 0.282 79 E C -1.376 175.319 176.600 0.159 0.000 0.910 79 E CA -0.477 55.966 56.400 0.072 0.000 0.816 79 E CB 0.560 30.291 29.700 0.052 0.000 1.359 79 E HN 0.591 nan 8.360 nan 0.000 0.397 80 D N 3.585 124.047 120.400 0.103 0.000 2.723 80 D HA -0.187 4.453 4.640 -0.000 0.000 0.236 80 D C 0.693 177.060 176.300 0.112 0.000 1.138 80 D CA 1.872 55.950 54.000 0.130 0.000 0.676 80 D CB -1.373 39.539 40.800 0.187 0.000 1.069 80 D HN 1.049 nan 8.370 nan 0.000 0.430 81 G N -1.440 107.340 108.800 -0.033 0.000 2.141 81 G HA2 -0.308 3.652 3.960 -0.000 0.000 0.242 81 G HA3 -0.308 3.652 3.960 -0.000 0.000 0.242 81 G C 0.114 174.771 174.900 -0.405 0.000 0.982 81 G CA 0.214 45.174 45.100 -0.233 0.000 0.662 81 G HN 0.426 nan 8.290 nan 0.000 0.527 82 F N -0.679 119.196 119.950 -0.125 0.000 2.507 82 F HA 0.763 5.290 4.527 -0.000 0.000 0.327 82 F C 0.503 176.207 175.800 -0.160 0.000 1.068 82 F CA -1.379 56.572 58.000 -0.081 0.000 0.965 82 F CB 1.072 40.072 39.000 0.001 0.000 1.192 82 F HN -0.059 nan 8.300 nan 0.000 0.476 83 F N 1.653 121.721 119.950 0.196 0.000 2.467 83 F HA 0.352 4.879 4.527 0.000 0.000 0.362 83 F C 0.489 176.358 175.800 0.116 0.000 1.090 83 F CA -0.268 57.802 58.000 0.117 0.000 1.202 83 F CB 0.688 39.734 39.000 0.077 0.000 1.113 83 F HN 0.246 nan 8.300 nan 0.000 0.541 84 R N 3.946 124.580 120.500 0.224 0.000 2.295 84 R HA 0.673 5.013 4.340 -0.000 0.000 0.324 84 R C -1.424 174.943 176.300 0.111 0.000 0.968 84 R CA -0.597 55.582 56.100 0.132 0.000 0.837 84 R CB 1.006 31.353 30.300 0.078 0.000 1.133 84 R HN 0.607 nan 8.270 nan 0.000 0.450 85 V N 1.729 121.691 119.914 0.081 0.000 3.001 85 V HA 0.679 4.799 4.120 -0.000 0.000 0.314 85 V C -2.375 173.738 176.094 0.031 0.000 1.099 85 V CA -2.350 59.983 62.300 0.055 0.000 0.989 85 V CB 1.243 33.096 31.823 0.050 0.000 1.040 85 V HN 0.691 nan 8.190 nan 0.000 0.434 86 P HA 0.298 nan 4.420 nan 0.000 0.267 86 P C -2.563 174.741 177.300 0.008 0.000 1.201 86 P CA -0.204 62.904 63.100 0.013 0.000 0.775 86 P CB -0.457 31.250 31.700 0.011 0.000 0.854 87 P HA 0.117 nan 4.420 nan 0.000 0.279 87 P C -1.445 175.855 177.300 -0.001 0.000 1.252 87 P CA -0.536 62.563 63.100 -0.002 0.000 0.811 87 P CB 0.786 32.482 31.700 -0.007 0.000 1.035 88 V N 0.000 119.913 119.914 -0.002 0.000 2.409 88 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 88 V CA 0.000 62.299 62.300 -0.002 0.000 1.235 88 V CB 0.000 31.822 31.823 -0.002 0.000 1.184 88 V HN 0.000 nan 8.190 nan 0.000 0.556