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_G DATA FIRST_RESID 3 DATA SEQUENCE ELSPELLRKL ETLAKIRLSP EEEALLLQDL KRILDFVDAL PRVEEGGAEE 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 1.861 123.089 121.223 0.008 0.000 2.457 4 L HA 0.498 4.838 4.340 -0.000 0.000 0.266 4 L C -0.699 176.175 176.870 0.007 0.000 0.979 4 L CA -0.221 54.624 54.840 0.008 0.000 0.857 4 L CB 1.700 43.765 42.059 0.011 0.000 1.213 4 L HN 0.333 nan 8.230 nan 0.000 0.418 5 S N 3.999 119.703 115.700 0.005 0.000 2.610 5 S HA 0.597 5.067 4.470 -0.000 0.000 0.273 5 S C -1.973 172.630 174.600 0.004 0.000 1.274 5 S CA -1.070 57.133 58.200 0.004 0.000 1.023 5 S CB 1.105 64.307 63.200 0.004 0.000 0.962 5 S HN 0.559 nan 8.310 nan 0.000 0.523 6 P HA -0.087 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 1.115 64.217 63.100 0.003 0.000 0.813 6 P CB 0.050 31.752 31.700 0.003 0.000 0.778 7 E N -1.018 119.184 120.200 0.003 0.000 2.072 7 E HA -0.122 4.228 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 0.759 57.161 56.400 0.002 0.000 0.801 7 E CB -1.141 28.561 29.700 0.002 0.000 0.750 7 E HN 0.109 nan 8.360 nan 0.000 0.452 8 L N 0.278 121.503 121.223 0.003 0.000 2.017 8 L HA -0.133 4.207 4.340 -0.000 0.000 0.208 8 L C 2.135 179.007 176.870 0.004 0.000 1.073 8 L CA 1.356 56.198 54.840 0.004 0.000 0.745 8 L CB -0.469 41.593 42.059 0.004 0.000 0.894 8 L HN 0.207 nan 8.230 nan 0.000 0.432 9 L N -1.019 120.207 121.223 0.004 0.000 1.997 9 L HA -0.343 3.997 4.340 -0.000 0.000 0.216 9 L C 2.833 179.705 176.870 0.003 0.000 1.074 9 L CA 1.598 56.440 54.840 0.004 0.000 0.763 9 L CB -0.337 41.724 42.059 0.004 0.000 0.890 9 L HN 0.287 nan 8.230 nan 0.000 0.434 10 R N -0.383 120.118 120.500 0.003 0.000 2.096 10 R HA -0.255 4.085 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 1.888 57.990 56.100 0.002 0.000 0.952 10 R CB -0.318 29.983 30.300 0.002 0.000 0.854 10 R HN 0.322 nan 8.270 nan 0.000 0.436 11 K N 0.960 121.361 120.400 0.002 0.000 2.057 11 K HA -0.140 4.180 4.320 -0.000 0.000 0.207 11 K C 2.115 178.716 176.600 0.002 0.000 1.049 11 K CA 1.222 57.510 56.287 0.002 0.000 0.931 11 K CB -0.051 32.451 32.500 0.002 0.000 0.714 11 K HN 0.110 nan 8.250 nan 0.000 0.440 12 L N 1.188 122.413 121.223 0.003 0.000 1.994 12 L HA -0.196 4.144 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 1.786 56.628 54.840 0.003 0.000 0.745 12 L CB -0.761 41.301 42.059 0.004 0.000 0.892 12 L HN 0.394 nan 8.230 nan 0.000 0.431 13 E N -0.630 119.572 120.200 0.003 0.000 2.204 13 E HA -0.196 4.154 4.350 -0.000 0.000 0.195 13 E C 1.771 178.372 176.600 0.001 0.000 0.990 13 E CA 1.697 58.098 56.400 0.002 0.000 0.821 13 E CB -0.439 29.262 29.700 0.002 0.000 0.750 13 E HN 0.384 nan 8.360 nan 0.000 0.477 14 T N 1.631 116.186 114.554 0.001 0.000 2.701 14 T HA -0.056 4.294 4.350 -0.000 0.000 0.263 14 T C 1.883 176.584 174.700 0.001 0.000 1.040 14 T CA 1.116 63.217 62.100 0.001 0.000 1.147 14 T CB -0.257 68.611 68.868 0.001 0.000 0.865 14 T HN 0.075 nan 8.240 nan 0.000 0.426 15 L N 0.805 122.028 121.223 0.001 0.000 2.127 15 L HA -0.076 4.264 4.340 -0.000 0.000 0.211 15 L C 2.567 179.437 176.870 0.000 0.000 1.089 15 L CA 1.286 56.126 54.840 0.000 0.000 0.757 15 L CB -0.382 41.677 42.059 0.001 0.000 0.899 15 L HN 0.238 nan 8.230 nan 0.000 0.434 16 A N -1.632 121.188 122.820 0.001 0.000 2.251 16 A HA 0.011 4.331 4.320 -0.000 0.000 0.209 16 A C 0.911 178.495 177.584 -0.000 0.000 1.187 16 A CA -0.138 51.899 52.037 0.000 0.000 0.823 16 A CB -0.137 18.863 19.000 0.001 0.000 0.846 16 A HN 0.301 nan 8.150 nan 0.000 0.486 17 K N -0.409 119.990 120.400 -0.000 0.000 3.278 17 K HA -0.171 4.149 4.320 -0.000 0.000 0.270 17 K C -0.974 175.626 176.600 0.000 0.000 0.955 17 K CA 0.875 57.161 56.287 -0.000 0.000 0.723 17 K CB -1.528 30.972 32.500 -0.001 0.000 1.382 17 K HN 0.598 nan 8.250 nan 0.000 0.461 18 I N 1.051 121.621 120.570 0.001 0.000 2.410 18 I HA 0.201 4.371 4.170 -0.000 0.000 0.286 18 I C 0.332 176.449 176.117 0.001 0.000 1.009 18 I CA -0.646 60.655 61.300 0.001 0.000 1.111 18 I CB 1.681 39.682 38.000 0.001 0.000 1.262 18 I HN 0.082 nan 8.210 nan 0.000 0.443 19 R N 7.128 127.629 120.500 0.001 0.000 2.204 19 R HA 0.462 4.802 4.340 -0.000 0.000 0.341 19 R C -1.264 175.036 176.300 0.001 0.000 1.035 19 R CA -0.693 55.408 56.100 0.001 0.000 0.887 19 R CB 0.441 30.742 30.300 0.001 0.000 1.114 19 R HN 0.419 nan 8.270 nan 0.000 0.473 20 L N 1.453 122.677 121.223 0.001 0.000 2.344 20 L HA 0.518 4.858 4.340 -0.000 0.000 0.272 20 L C 0.460 177.331 176.870 0.001 0.000 1.035 20 L CA -0.859 53.981 54.840 0.001 0.000 0.807 20 L CB 0.863 42.922 42.059 0.001 0.000 1.237 20 L HN 0.310 nan 8.230 nan 0.000 0.442 21 S N 0.707 116.408 115.700 0.001 0.000 2.585 21 S HA 0.345 4.815 4.470 -0.000 0.000 0.273 21 S C -1.572 173.029 174.600 0.001 0.000 1.339 21 S CA -0.708 57.493 58.200 0.001 0.000 1.028 21 S CB 0.609 63.810 63.200 0.001 0.000 0.906 21 S HN 0.634 nan 8.310 nan 0.000 0.528 22 P HA -0.093 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 1.153 64.253 63.100 0.001 0.000 0.813 22 P CB 0.121 31.822 31.700 0.001 0.000 0.778 23 E N -0.262 119.938 120.200 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 1.072 57.472 56.400 -0.000 0.000 0.800 23 E CB -0.753 28.947 29.700 -0.000 0.000 0.756 23 E HN 0.384 nan 8.360 nan 0.000 0.449 24 E N 0.819 121.019 120.200 -0.000 0.000 2.110 24 E HA -0.191 4.159 4.350 -0.000 0.000 0.193 24 E C 1.994 178.594 176.600 0.000 0.000 0.988 24 E CA 0.867 57.267 56.400 -0.000 0.000 0.804 24 E CB -0.065 29.635 29.700 -0.000 0.000 0.745 24 E HN 0.326 nan 8.360 nan 0.000 0.458 25 E N 0.566 120.767 120.200 0.001 0.000 2.058 25 E HA -0.226 4.124 4.350 -0.000 0.000 0.194 25 E C 2.138 178.739 176.600 0.001 0.000 0.997 25 E CA 1.091 57.492 56.400 0.001 0.000 0.801 25 E CB -0.146 29.555 29.700 0.001 0.000 0.746 25 E HN 0.223 nan 8.360 nan 0.000 0.450 26 A N 1.025 123.846 122.820 0.001 0.000 1.969 26 A HA -0.152 4.168 4.320 -0.000 0.000 0.218 26 A C 2.111 179.696 177.584 0.001 0.000 1.169 26 A CA 0.933 52.971 52.037 0.001 0.000 0.635 26 A CB -0.390 18.611 19.000 0.001 0.000 0.810 26 A HN 0.194 nan 8.150 nan 0.000 0.445 27 L N -0.909 120.314 121.223 -0.000 0.000 2.007 27 L HA -0.020 4.320 4.340 -0.000 0.000 0.205 27 L C 2.083 178.952 176.870 -0.001 0.000 1.073 27 L CA 1.603 56.442 54.840 -0.001 0.000 0.744 27 L CB -0.706 41.352 42.059 -0.002 0.000 0.898 27 L HN 0.233 nan 8.230 nan 0.000 0.435 28 L N -0.510 120.713 121.223 0.000 0.000 2.187 28 L HA -0.187 4.153 4.340 -0.000 0.000 0.213 28 L C 2.367 179.239 176.870 0.003 0.000 1.100 28 L CA 1.377 56.218 54.840 0.001 0.000 0.765 28 L CB -1.348 40.712 42.059 0.002 0.000 0.904 28 L HN 0.377 nan 8.230 nan 0.000 0.437 29 L N -0.919 120.306 121.223 0.003 0.000 2.083 29 L HA -0.198 4.142 4.340 -0.000 0.000 0.209 29 L C 2.442 179.315 176.870 0.005 0.000 1.083 29 L CA 1.706 56.549 54.840 0.005 0.000 0.752 29 L CB -0.582 41.479 42.059 0.004 0.000 0.899 29 L HN 0.328 nan 8.230 nan 0.000 0.433 30 Q N -0.626 119.176 119.800 0.003 0.000 2.096 30 Q HA -0.119 4.221 4.340 -0.000 0.000 0.197 30 Q C 1.937 177.939 176.000 0.004 0.000 0.964 30 Q CA 1.403 57.208 55.803 0.003 0.000 0.838 30 Q CB -0.428 28.310 28.738 0.001 0.000 0.906 30 Q HN 0.534 nan 8.270 nan 0.000 0.444 31 D N 0.872 121.273 120.400 0.001 0.000 2.078 31 D HA -0.124 4.516 4.640 -0.000 0.000 0.193 31 D C 2.053 178.358 176.300 0.008 0.000 0.990 31 D CA 0.614 54.613 54.000 -0.001 0.000 0.827 31 D CB -0.170 40.627 40.800 -0.004 0.000 0.975 31 D HN 0.083 nan 8.370 nan 0.000 0.451 32 L N 0.804 122.033 121.223 0.011 0.000 2.051 32 L HA -0.234 4.106 4.340 -0.000 0.000 0.214 32 L C 2.339 179.224 176.870 0.024 0.000 1.076 32 L CA 1.457 56.307 54.840 0.018 0.000 0.758 32 L CB -0.934 41.133 42.059 0.014 0.000 0.890 32 L HN 0.091 nan 8.230 nan 0.000 0.433 33 K N 0.678 121.090 120.400 0.020 0.000 1.991 33 K HA -0.199 4.121 4.320 -0.000 0.000 0.212 33 K C 2.170 178.791 176.600 0.035 0.000 1.049 33 K CA 1.650 57.951 56.287 0.023 0.000 0.932 33 K CB -0.313 32.197 32.500 0.017 0.000 0.717 33 K HN 0.088 nan 8.250 nan 0.000 0.441 34 R N -0.005 120.514 120.500 0.030 0.000 2.091 34 R HA -0.081 4.259 4.340 -0.000 0.000 0.238 34 R C 2.473 178.817 176.300 0.074 0.000 1.136 34 R CA 1.991 58.115 56.100 0.040 0.000 0.959 34 R CB -0.531 29.778 30.300 0.014 0.000 0.856 34 R HN 0.307 nan 8.270 nan 0.000 0.437 35 I N 0.765 121.373 120.570 0.063 0.000 2.179 35 I HA -0.289 3.881 4.170 -0.000 0.000 0.242 35 I C 2.162 178.367 176.117 0.146 0.000 1.088 35 I CA 1.293 62.656 61.300 0.106 0.000 1.357 35 I CB -0.278 37.760 38.000 0.064 0.000 1.051 35 I HN 0.180 nan 8.210 nan 0.000 0.409 36 L N 0.259 121.534 121.223 0.087 0.000 2.275 36 L HA -0.201 4.139 4.340 -0.000 0.000 0.215 36 L C 1.811 178.718 176.870 0.061 0.000 1.119 36 L CA 0.949 55.828 54.840 0.065 0.000 0.790 36 L CB -0.633 41.449 42.059 0.039 0.000 0.919 36 L HN 0.269 nan 8.230 nan 0.000 0.443 37 D N -0.352 120.097 120.400 0.082 0.000 2.120 37 D HA -0.162 4.478 4.640 -0.000 0.000 0.202 37 D C 1.805 178.162 176.300 0.095 0.000 0.972 37 D CA 0.839 54.882 54.000 0.072 0.000 0.837 37 D CB -0.129 40.713 40.800 0.071 0.000 0.989 37 D HN 0.148 nan 8.370 nan 0.000 0.469 38 F N 1.424 121.374 119.950 -0.000 0.000 2.095 38 F HA -0.226 4.301 4.527 -0.000 0.000 0.298 38 F C 2.061 177.861 175.800 -0.001 0.000 1.104 38 F CA 1.187 59.187 58.000 -0.000 0.000 1.232 38 F CB -0.443 38.557 39.000 -0.000 0.000 0.987 38 F HN -0.191 nan 8.300 nan 0.000 0.475 39 V N 0.394 120.263 119.914 -0.074 0.000 2.343 39 V HA -0.290 3.830 4.120 -0.000 0.000 0.247 39 V C 2.028 178.028 176.094 -0.156 0.000 1.051 39 V CA 2.226 64.423 62.300 -0.172 0.000 1.036 39 V CB -0.805 31.017 31.823 -0.002 0.000 0.654 39 V HN 0.331 nan 8.190 nan 0.000 0.451 40 D N 0.276 120.628 120.400 -0.080 0.000 2.309 40 D HA -0.098 4.542 4.640 -0.000 0.000 0.212 40 D C 1.940 178.188 176.300 -0.086 0.000 0.968 40 D CA 1.049 55.012 54.000 -0.061 0.000 0.882 40 D CB -0.036 40.749 40.800 -0.025 0.000 0.918 40 D HN 0.419 nan 8.370 nan 0.000 0.503 41 A N -0.107 122.631 122.820 -0.137 0.000 2.168 41 A HA 0.030 4.350 4.320 -0.000 0.000 0.215 41 A C 1.217 178.716 177.584 -0.141 0.000 1.152 41 A CA -0.108 51.848 52.037 -0.136 0.000 0.716 41 A CB -0.479 18.418 19.000 -0.171 0.000 0.794 41 A HN 0.339 nan 8.150 nan 0.000 0.465 42 L N 1.635 122.763 121.223 -0.157 0.000 2.534 42 L HA 0.122 4.462 4.340 -0.000 0.000 0.271 42 L C -2.083 174.739 176.870 -0.079 0.000 1.178 42 L CA -1.401 53.363 54.840 -0.126 0.000 0.907 42 L CB 0.667 42.657 42.059 -0.115 0.000 1.164 42 L HN 0.156 nan 8.230 nan 0.000 0.482 43 P HA 0.148 nan 4.420 nan 0.000 0.271 43 P C -0.880 176.398 177.300 -0.037 0.000 1.218 43 P CA -0.336 62.737 63.100 -0.045 0.000 0.780 43 P CB 0.512 32.189 31.700 -0.039 0.000 0.901 44 R N 1.573 122.056 120.500 -0.029 0.000 2.410 44 R HA 0.552 4.892 4.340 -0.000 0.000 0.288 44 R C -1.192 175.096 176.300 -0.019 0.000 1.051 44 R CA -0.433 55.653 56.100 -0.023 0.000 1.021 44 R CB 0.461 30.749 30.300 -0.020 0.000 1.032 44 R HN 0.254 nan 8.270 nan 0.000 0.481 45 V N 2.999 122.903 119.914 -0.017 0.000 3.049 45 V HA 0.227 4.347 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 -1.000 61.292 62.300 -0.014 0.000 0.990 45 V CB 2.357 34.171 31.823 -0.015 0.000 1.039 45 V HN 0.878 nan 8.190 nan 0.000 0.430 46 E N 1.722 121.916 120.200 -0.010 0.000 2.383 46 E HA 0.395 4.745 4.350 -0.000 0.000 0.264 46 E C -0.492 176.103 176.600 -0.007 0.000 1.050 46 E CA -0.151 56.244 56.400 -0.008 0.000 0.896 46 E CB 1.212 30.907 29.700 -0.007 0.000 0.982 46 E HN 0.624 nan 8.360 nan 0.000 0.424 47 E N 0.843 121.039 120.200 -0.007 0.000 2.222 47 E HA 0.425 4.775 4.350 -0.000 0.000 0.267 47 E C -0.486 176.112 176.600 -0.005 0.000 0.884 47 E CA -0.695 55.701 56.400 -0.006 0.000 0.764 47 E CB 1.348 31.044 29.700 -0.006 0.000 1.169 47 E HN 0.562 nan 8.360 nan 0.000 0.413 48 G N 1.754 110.551 108.800 -0.004 0.000 2.510 48 G HA2 0.435 4.395 3.960 -0.000 0.000 0.280 48 G HA3 0.435 4.395 3.960 -0.000 0.000 0.280 48 G C 0.101 174.999 174.900 -0.003 0.000 1.386 48 G CA -0.298 44.800 45.100 -0.004 0.000 1.047 48 G HN 0.563 nan 8.290 nan 0.000 0.527 49 G N -1.158 107.640 108.800 -0.003 0.000 2.321 49 G HA2 0.472 4.432 3.960 -0.000 0.000 0.237 49 G HA3 0.472 4.432 3.960 -0.000 0.000 0.237 49 G C 0.768 175.666 174.900 -0.002 0.000 1.282 49 G CA 0.461 45.559 45.100 -0.002 0.000 0.886 49 G HN 1.173 nan 8.290 nan 0.000 0.528 50 A N 2.784 125.603 122.820 -0.002 0.000 2.900 50 A HA 0.456 4.776 4.320 -0.000 0.000 0.246 50 A C 0.761 178.344 177.584 -0.002 0.000 1.725 50 A CA 0.430 52.465 52.037 -0.002 0.000 1.400 50 A CB -1.104 17.894 19.000 -0.002 0.000 0.973 50 A HN 0.971 nan 8.150 nan 0.000 0.635 51 E N -0.598 119.601 120.200 -0.002 0.000 9.206 51 E HA -0.212 4.138 4.350 -0.000 0.000 0.451 51 E C -0.360 176.239 176.600 -0.001 0.000 1.404 51 E CA 1.304 57.703 56.400 -0.001 0.000 2.438 51 E CB -0.456 29.243 29.700 -0.001 0.000 1.038 51 E HN 0.739 nan 8.360 nan 0.000 0.406 52 E N -0.184 120.015 120.200 -0.001 0.000 2.301 52 E HA 0.487 4.837 4.350 -0.000 0.000 0.275 52 E C -0.624 175.976 176.600 -0.001 0.000 1.030 52 E CA -0.243 56.157 56.400 -0.001 0.000 0.852 52 E CB 1.186 30.886 29.700 -0.001 0.000 1.060 52 E HN 0.503 nan 8.360 nan 0.000 0.401 53 A N 3.823 126.642 122.820 -0.001 0.000 2.350 53 A HA 0.264 4.584 4.320 -0.000 0.000 0.293 53 A C 0.164 177.748 177.584 -0.001 0.000 1.231 53 A CA -0.164 51.873 52.037 -0.001 0.000 0.883 53 A CB -0.249 18.750 19.000 -0.001 0.000 1.133 53 A HN 0.643 nan 8.150 nan 0.000 0.533 54 L N 3.597 124.820 121.223 -0.001 0.000 3.267 54 L HA 0.256 4.596 4.340 -0.000 0.000 0.289 54 L C 1.197 178.066 176.870 -0.000 0.000 1.260 54 L CA -0.368 54.472 54.840 -0.000 0.000 1.034 54 L CB 0.363 42.422 42.059 -0.000 0.000 1.413 54 L HN 0.803 nan 8.230 nan 0.000 0.594 55 G N 1.134 109.934 108.800 -0.000 0.000 2.606 55 G HA2 0.435 4.395 3.960 -0.000 0.000 0.252 55 G HA3 0.435 4.395 3.960 -0.000 0.000 0.252 55 G C -0.121 174.779 174.900 -0.000 0.000 1.206 55 G CA -0.313 44.787 45.100 -0.000 0.000 0.861 55 G HN 0.365 nan 8.290 nan 0.000 0.561 56 R N -0.889 119.610 120.500 -0.000 0.000 2.892 56 R HA 0.784 5.124 4.340 -0.000 0.000 0.265 56 R C -1.527 174.773 176.300 -0.000 0.000 1.025 56 R CA -1.007 55.093 56.100 -0.000 0.000 0.982 56 R CB 1.296 31.596 30.300 -0.000 0.000 1.185 56 R HN 0.302 nan 8.270 nan 0.000 0.484 57 L N 0.572 121.794 121.223 -0.000 0.000 2.333 57 L HA 0.539 4.879 4.340 -0.000 0.000 0.269 57 L C -0.022 176.848 176.870 -0.000 0.000 1.010 57 L CA -0.898 53.941 54.840 -0.000 0.000 0.818 57 L CB 1.773 43.832 42.059 -0.000 0.000 1.306 57 L HN 0.643 nan 8.230 nan 0.000 0.430 58 R N 1.421 121.921 120.500 -0.000 0.000 2.428 58 R HA 0.342 4.682 4.340 -0.000 0.000 0.294 58 R C -0.679 175.621 176.300 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 1.866 122.066 120.200 0.000 0.000 2.390 59 E HA -0.058 4.292 4.350 -0.000 0.000 0.261 59 E C -0.400 176.200 176.600 0.000 0.000 1.076 59 E CA 0.057 56.457 56.400 0.000 0.000 0.905 59 E CB 0.764 30.464 29.700 0.000 0.000 0.984 59 E HN 0.532 nan 8.360 nan 0.000 0.427 60 D N 1.981 122.381 120.400 0.000 0.000 2.977 60 D HA -0.020 4.620 4.640 -0.000 0.000 0.241 60 D C -0.702 175.599 176.300 0.000 0.000 1.206 60 D CA 0.109 54.110 54.000 0.000 0.000 0.902 60 D CB -0.285 40.516 40.800 0.001 0.000 1.131 60 D HN 0.233 nan 8.370 nan 0.000 0.447 61 E N 0.932 121.132 120.200 0.000 0.000 2.156 61 E HA 0.359 4.709 4.350 -0.000 0.000 0.279 61 E C -2.033 174.567 176.600 0.000 0.000 0.965 61 E CA -1.918 54.483 56.400 0.000 0.000 0.789 61 E CB 1.014 30.714 29.700 0.000 0.000 1.098 61 E HN 0.199 nan 8.360 nan 0.000 0.397 62 P HA 0.037 nan 4.420 nan 0.000 0.266 62 P C -0.793 176.507 177.300 0.000 0.000 1.195 62 P CA 0.053 63.153 63.100 0.000 0.000 0.768 62 P CB 0.566 32.267 31.700 -0.000 0.000 0.838 63 R N 2.789 123.289 120.500 0.001 0.000 2.513 63 R HA 0.390 4.730 4.340 -0.000 0.000 0.301 63 R C -2.364 173.937 176.300 0.001 0.000 0.968 63 R CA -1.863 54.237 56.100 0.001 0.000 0.872 63 R CB 0.907 31.208 30.300 0.001 0.000 1.177 63 R HN 0.371 nan 8.270 nan 0.000 0.444 64 P HA -0.042 nan 4.420 nan 0.000 0.263 64 P C -0.829 176.472 177.300 0.001 0.000 1.162 64 P CA 0.435 63.535 63.100 0.000 0.000 0.758 64 P CB 0.601 32.301 31.700 -0.000 0.000 0.773 65 S N 1.032 116.732 115.700 0.001 0.000 2.713 65 S HA 0.401 4.871 4.470 -0.000 0.000 0.283 65 S C 0.206 174.808 174.600 0.004 0.000 1.161 65 S CA -0.755 57.447 58.200 0.003 0.000 0.999 65 S CB 0.455 63.657 63.200 0.003 0.000 1.039 65 S HN 0.283 nan 8.310 nan 0.000 0.548 66 L N 2.402 123.630 121.223 0.009 0.000 2.456 66 L HA 0.220 4.560 4.340 -0.000 0.000 0.272 66 L C -2.060 174.812 176.870 0.002 0.000 1.189 66 L CA -1.432 53.414 54.840 0.011 0.000 0.846 66 L CB -0.203 41.871 42.059 0.024 0.000 1.111 66 L HN 0.394 nan 8.230 nan 0.000 0.475 67 P HA 0.006 nan 4.420 nan 0.000 0.271 67 P C 0.171 177.458 177.300 -0.022 0.000 1.216 67 P CA -0.273 62.819 63.100 -0.014 0.000 0.771 67 P CB 0.686 32.379 31.700 -0.013 0.000 0.864 68 Q N 2.958 122.734 119.800 -0.039 0.000 2.173 68 Q HA -0.300 4.040 4.340 -0.000 0.000 0.208 68 Q C 1.665 177.619 176.000 -0.076 0.000 0.989 68 Q CA 2.192 57.955 55.803 -0.066 0.000 0.872 68 Q CB -0.352 28.331 28.738 -0.092 0.000 0.909 68 Q HN 0.578 nan 8.270 nan 0.000 0.420 69 A N 0.978 123.763 122.820 -0.058 0.000 1.865 69 A HA -0.240 4.080 4.320 -0.000 0.000 0.217 69 A C 1.801 179.361 177.584 -0.040 0.000 1.191 69 A CA 1.767 53.772 52.037 -0.054 0.000 0.623 69 A CB -0.624 18.354 19.000 -0.037 0.000 0.826 69 A HN 0.572 nan 8.150 nan 0.000 0.444 70 E N -0.360 119.828 120.200 -0.020 0.000 2.153 70 E HA -0.104 4.246 4.350 -0.000 0.000 0.194 70 E C 2.292 178.902 176.600 0.018 0.000 0.988 70 E CA 0.846 57.246 56.400 -0.001 0.000 0.811 70 E CB -0.270 29.434 29.700 0.006 0.000 0.746 70 E HN 0.634 nan 8.360 nan 0.000 0.466 71 A N 1.370 124.203 122.820 0.022 0.000 1.855 71 A HA -0.112 4.208 4.320 -0.000 0.000 0.215 71 A C 2.158 179.781 177.584 0.065 0.000 1.191 71 A CA 0.889 52.981 52.037 0.093 0.000 0.613 71 A CB -0.606 18.467 19.000 0.122 0.000 0.829 71 A HN 0.131 nan 8.150 nan 0.000 0.442 72 L N -0.498 120.642 121.223 -0.138 0.000 2.456 72 L HA -0.113 4.227 4.340 -0.000 0.000 0.224 72 L C 2.731 179.538 176.870 -0.104 0.000 1.148 72 L CA 0.590 55.246 54.840 -0.307 0.000 0.825 72 L CB -0.432 41.416 42.059 -0.352 0.000 0.937 72 L HN 0.455 nan 8.230 nan 0.000 0.450 73 A N -0.056 122.746 122.820 -0.030 0.000 2.168 73 A HA -0.014 4.306 4.320 -0.000 0.000 0.215 73 A C 2.103 179.711 177.584 0.039 0.000 1.152 73 A CA 0.839 52.876 52.037 0.000 0.000 0.716 73 A CB -0.297 18.704 19.000 0.002 0.000 0.794 73 A HN 0.431 nan 8.150 nan 0.000 0.465 74 L N -1.079 120.198 121.223 0.089 0.000 2.416 74 L HA 0.193 4.533 4.340 -0.000 0.000 0.216 74 L C 1.452 178.413 176.870 0.153 0.000 1.098 74 L CA 0.121 55.031 54.840 0.117 0.000 0.840 74 L CB -0.428 41.717 42.059 0.143 0.000 0.981 74 L HN 0.320 nan 8.230 nan 0.000 0.462 75 A N 0.916 123.861 122.820 0.208 0.000 2.488 75 A HA 0.262 4.582 4.320 -0.000 0.000 0.249 75 A C -1.366 176.293 177.584 0.125 0.000 1.083 75 A CA -0.884 51.304 52.037 0.251 0.000 0.768 75 A CB -0.041 19.103 19.000 0.239 0.000 1.017 75 A HN 0.028 nan 8.150 nan 0.000 0.496 76 P HA -0.022 nan 4.420 nan 0.000 0.219 76 P C -0.015 177.322 177.300 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 -1.002 119.247 120.200 0.081 0.000 2.278 77 E HA 0.635 4.985 4.350 -0.000 0.000 0.272 77 E C -1.334 175.301 176.600 0.057 0.000 0.890 77 E CA -0.745 55.690 56.400 0.059 0.000 0.770 77 E CB 2.490 32.225 29.700 0.058 0.000 1.212 77 E HN -0.097 nan 8.360 nan 0.000 0.415 78 A N 2.989 125.816 122.820 0.011 0.000 2.469 78 A HA 0.732 5.052 4.320 -0.000 0.000 0.299 78 A C -1.146 176.443 177.584 0.009 0.000 1.098 78 A CA -0.595 51.427 52.037 -0.025 0.000 0.737 78 A CB 1.902 20.825 19.000 -0.128 0.000 1.312 78 A HN 0.622 nan 8.150 nan 0.000 0.414 79 E N 1.281 121.509 120.200 0.047 0.000 2.378 79 E HA 0.380 4.730 4.350 -0.000 0.000 0.282 79 E C -1.376 175.320 176.600 0.159 0.000 0.910 79 E CA -0.479 55.964 56.400 0.072 0.000 0.816 79 E CB 0.562 30.293 29.700 0.051 0.000 1.359 79 E HN 0.593 nan 8.360 nan 0.000 0.397 80 D N 3.595 124.057 120.400 0.104 0.000 2.723 80 D HA -0.188 4.452 4.640 -0.000 0.000 0.236 80 D C 0.692 177.063 176.300 0.117 0.000 1.138 80 D CA 1.872 55.951 54.000 0.131 0.000 0.676 80 D CB -1.369 39.543 40.800 0.187 0.000 1.069 80 D HN 1.048 nan 8.370 nan 0.000 0.430 81 G N -1.438 107.343 108.800 -0.031 0.000 2.141 81 G HA2 -0.307 3.653 3.960 -0.000 0.000 0.242 81 G HA3 -0.307 3.653 3.960 -0.000 0.000 0.242 81 G C 0.113 174.767 174.900 -0.411 0.000 0.982 81 G CA 0.212 45.172 45.100 -0.234 0.000 0.662 81 G HN 0.428 nan 8.290 nan 0.000 0.527 82 F N -0.693 119.182 119.950 -0.126 0.000 2.538 82 F HA 0.764 5.291 4.527 0.000 0.000 0.325 82 F C 0.492 176.195 175.800 -0.163 0.000 1.066 82 F CA -1.387 56.563 58.000 -0.083 0.000 0.946 82 F CB 1.080 40.081 39.000 0.000 0.000 1.199 82 F HN -0.060 nan 8.300 nan 0.000 0.473 83 F N 1.631 121.699 119.950 0.197 0.000 2.467 83 F HA 0.354 4.881 4.527 -0.000 0.000 0.362 83 F C 0.486 176.356 175.800 0.117 0.000 1.090 83 F CA -0.273 57.797 58.000 0.117 0.000 1.202 83 F CB 0.691 39.738 39.000 0.078 0.000 1.113 83 F HN 0.245 nan 8.300 nan 0.000 0.541 84 R N 3.935 124.570 120.500 0.224 0.000 2.295 84 R HA 0.672 5.012 4.340 -0.000 0.000 0.324 84 R C -1.426 174.941 176.300 0.111 0.000 0.968 84 R CA -0.596 55.583 56.100 0.132 0.000 0.837 84 R CB 1.002 31.348 30.300 0.078 0.000 1.133 84 R HN 0.608 nan 8.270 nan 0.000 0.450 85 V N 1.744 121.707 119.914 0.081 0.000 3.001 85 V HA 0.679 4.799 4.120 -0.000 0.000 0.314 85 V C -2.376 173.736 176.094 0.031 0.000 1.099 85 V CA -2.354 59.980 62.300 0.056 0.000 0.989 85 V CB 1.251 33.104 31.823 0.050 0.000 1.040 85 V HN 0.690 nan 8.190 nan 0.000 0.434 86 P HA 0.296 nan 4.420 nan 0.000 0.267 86 P C -2.565 174.740 177.300 0.008 0.000 1.201 86 P CA -0.203 62.905 63.100 0.013 0.000 0.775 86 P CB -0.450 31.257 31.700 0.012 0.000 0.854 87 P HA 0.115 nan 4.420 nan 0.000 0.279 87 P C -1.446 175.854 177.300 -0.001 0.000 1.252 87 P CA -0.534 62.565 63.100 -0.002 0.000 0.811 87 P CB 0.785 32.481 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 -0.001 0.000 1.235 88 V CB 0.000 31.822 31.823 -0.001 0.000 1.184 88 V HN 0.000 nan 8.190 nan 0.000 0.556