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 2e7s_1_H DATA FIRST_RESID 31 DATA SEQUENCE LEEQLNKSLK TIASQKAAIE NYNQLKEDYN TLKRELSDRD DEVKRLREDI DATA SEQUENCE AKENELRTKA EEEADKLNKE VEDLTASLFD EANNLVADAR XEKYAIEILN DATA SEQUENCE KRLTEQL 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 L HA 0.000 nan 4.340 nan 0.000 0.249 31 L C 0.000 176.870 176.870 -0.001 0.000 1.165 31 L CA 0.000 54.840 54.840 -0.001 0.000 0.813 31 L CB 0.000 42.059 42.059 -0.001 0.000 0.961 32 E N 0.546 120.745 120.200 -0.001 0.000 2.209 32 E HA -0.293 4.057 4.350 0.001 0.000 0.196 32 E C 1.516 178.115 176.600 -0.001 0.000 0.993 32 E CA 1.479 57.879 56.400 -0.001 0.000 0.819 32 E CB 0.225 29.925 29.700 -0.000 0.000 0.745 32 E HN 0.572 nan 8.360 nan 0.000 0.477 33 E N 1.319 121.518 120.200 -0.001 0.000 2.017 33 E HA -0.338 4.013 4.350 0.001 0.000 0.220 33 E C 2.038 178.637 176.600 -0.001 0.000 1.032 33 E CA 2.441 58.840 56.400 -0.001 0.000 0.888 33 E CB -0.549 29.150 29.700 -0.001 0.000 0.801 33 E HN 0.341 nan 8.360 nan 0.000 0.503 34 Q N -0.647 119.153 119.800 -0.001 0.000 2.152 34 Q HA -0.221 4.119 4.340 0.001 0.000 0.206 34 Q C 2.271 178.270 176.000 -0.001 0.000 0.985 34 Q CA 1.694 57.496 55.803 -0.002 0.000 0.863 34 Q CB -0.333 28.404 28.738 -0.002 0.000 0.904 34 Q HN 0.416 nan 8.270 nan 0.000 0.422 35 L N 2.365 123.587 121.223 -0.001 0.000 1.978 35 L HA -0.276 4.065 4.340 0.001 0.000 0.218 35 L C 2.068 178.938 176.870 -0.001 0.000 1.075 35 L CA 2.581 57.420 54.840 -0.001 0.000 0.767 35 L CB -0.908 41.151 42.059 -0.001 0.000 0.890 35 L HN 0.539 nan 8.230 nan 0.000 0.434 36 N N -0.717 117.982 118.700 -0.001 0.000 2.446 36 N HA -0.191 4.550 4.740 0.001 0.000 0.179 36 N C 1.776 177.285 175.510 -0.001 0.000 1.054 36 N CA 1.029 54.079 53.050 -0.001 0.000 0.905 36 N CB -0.413 38.073 38.487 -0.000 0.000 0.973 36 N HN 0.531 nan 8.380 nan 0.000 0.448 37 K N 1.627 122.027 120.400 -0.001 0.000 2.002 37 K HA -0.124 4.196 4.320 0.001 0.000 0.209 37 K C 2.002 178.601 176.600 -0.002 0.000 1.048 37 K CA 1.968 58.254 56.287 -0.001 0.000 0.930 37 K CB -0.166 32.333 32.500 -0.002 0.000 0.714 37 K HN 0.267 nan 8.250 nan 0.000 0.438 38 S N 1.161 116.860 115.700 -0.002 0.000 2.419 38 S HA -0.185 4.286 4.470 0.001 0.000 0.235 38 S C 1.955 176.554 174.600 -0.002 0.000 1.019 38 S CA 1.149 59.347 58.200 -0.002 0.000 0.982 38 S CB -0.481 62.717 63.200 -0.003 0.000 0.789 38 S HN 0.356 nan 8.310 nan 0.000 0.490 39 L N 1.710 122.933 121.223 -0.001 0.000 1.973 39 L HA 0.063 4.404 4.340 0.001 0.000 0.208 39 L C 2.365 179.234 176.870 -0.001 0.000 1.073 39 L CA 1.859 56.699 54.840 -0.001 0.000 0.746 39 L CB -0.724 41.334 42.059 -0.000 0.000 0.891 39 L HN 0.131 nan 8.230 nan 0.000 0.433 40 K N -1.252 119.147 120.400 -0.000 0.000 2.281 40 K HA -0.134 4.186 4.320 0.001 0.000 0.203 40 K C 1.764 178.364 176.600 -0.001 0.000 1.046 40 K CA 1.588 57.874 56.287 -0.000 0.000 0.938 40 K CB -0.273 32.227 32.500 0.000 0.000 0.737 40 K HN 0.445 nan 8.250 nan 0.000 0.458 41 T N 1.054 115.607 114.554 -0.002 0.000 2.985 41 T HA 0.048 4.399 4.350 0.001 0.000 0.266 41 T C 1.724 176.422 174.700 -0.003 0.000 1.076 41 T CA 0.691 62.789 62.100 -0.003 0.000 1.135 41 T CB 0.081 68.947 68.868 -0.004 0.000 0.890 41 T HN 0.153 nan 8.240 nan 0.000 0.480 42 I N 0.745 121.314 120.570 -0.003 0.000 2.867 42 I HA 0.121 4.291 4.170 0.001 0.000 0.265 42 I C 2.588 178.705 176.117 -0.001 0.000 1.162 42 I CA 0.309 61.608 61.300 -0.003 0.000 1.471 42 I CB -0.161 37.838 38.000 -0.002 0.000 1.123 42 I HN 0.118 nan 8.210 nan 0.000 0.440 43 A N 0.545 123.365 122.820 0.000 0.000 2.167 43 A HA -0.091 4.230 4.320 0.001 0.000 0.214 43 A C 2.294 179.880 177.584 0.003 0.000 1.151 43 A CA 1.467 53.505 52.037 0.002 0.000 0.735 43 A CB -0.404 18.598 19.000 0.002 0.000 0.802 43 A HN 0.486 nan 8.150 nan 0.000 0.467 44 S N -1.383 114.318 115.700 0.002 0.000 2.492 44 S HA 0.004 4.475 4.470 0.001 0.000 0.218 44 S C 1.663 176.264 174.600 0.001 0.000 1.016 44 S CA 0.478 58.679 58.200 0.002 0.000 0.916 44 S CB -0.173 63.028 63.200 0.001 0.000 0.791 44 S HN 0.623 nan 8.310 nan 0.000 0.513 45 Q N 1.182 120.981 119.800 -0.001 0.000 2.212 45 Q HA 0.101 4.441 4.340 0.001 0.000 0.199 45 Q C 2.098 178.097 176.000 -0.001 0.000 0.950 45 Q CA 0.817 56.617 55.803 -0.005 0.000 0.863 45 Q CB -0.073 28.660 28.738 -0.009 0.000 0.944 45 Q HN 0.652 nan 8.270 nan 0.000 0.465 46 K N 1.302 121.703 120.400 0.003 0.000 1.968 46 K HA -0.094 4.227 4.320 0.001 0.000 0.215 46 K C 2.040 178.648 176.600 0.014 0.000 1.040 46 K CA 1.240 57.532 56.287 0.007 0.000 0.959 46 K CB -0.341 32.163 32.500 0.007 0.000 0.740 46 K HN 0.087 nan 8.250 nan 0.000 0.443 47 A N 1.147 123.975 122.820 0.013 0.000 2.093 47 A HA -0.180 4.140 4.320 0.001 0.000 0.222 47 A C 2.235 179.834 177.584 0.025 0.000 1.162 47 A CA 2.114 54.162 52.037 0.018 0.000 0.655 47 A CB -0.836 18.173 19.000 0.014 0.000 0.805 47 A HN 0.632 nan 8.150 nan 0.000 0.461 48 A N 0.223 123.055 122.820 0.020 0.000 1.828 48 A HA -0.104 4.217 4.320 0.001 0.000 0.215 48 A C 2.107 179.718 177.584 0.046 0.000 1.203 48 A CA 1.614 53.665 52.037 0.024 0.000 0.614 48 A CB -0.667 18.336 19.000 0.004 0.000 0.844 48 A HN 0.482 nan 8.150 nan 0.000 0.445 49 I N -0.606 119.984 120.570 0.034 0.000 2.315 49 I HA -0.222 3.949 4.170 0.001 0.000 0.248 49 I C 2.499 178.672 176.117 0.092 0.000 1.117 49 I CA 1.574 62.911 61.300 0.062 0.000 1.404 49 I CB -0.415 37.599 38.000 0.025 0.000 1.071 49 I HN 0.566 nan 8.210 nan 0.000 0.419 50 E N 1.128 121.361 120.200 0.056 0.000 2.273 50 E HA -0.263 4.087 4.350 0.001 0.000 0.198 50 E C 1.743 178.374 176.600 0.052 0.000 1.002 50 E CA 1.195 57.623 56.400 0.046 0.000 0.828 50 E CB 0.090 29.808 29.700 0.029 0.000 0.747 50 E HN 0.470 nan 8.360 nan 0.000 0.491 51 N N -0.881 117.859 118.700 0.067 0.000 2.387 51 N HA -0.091 4.649 4.740 0.001 0.000 0.176 51 N C 1.454 177.011 175.510 0.077 0.000 1.022 51 N CA 0.547 53.633 53.050 0.059 0.000 0.883 51 N CB -0.228 38.292 38.487 0.055 0.000 1.019 51 N HN 0.246 nan 8.380 nan 0.000 0.435 52 Y N 2.282 122.573 120.300 -0.014 0.000 2.224 52 Y HA -0.059 4.491 4.550 0.001 0.000 0.289 52 Y C 1.805 177.693 175.900 -0.020 0.000 1.146 52 Y CA 1.722 59.809 58.100 -0.023 0.000 1.182 52 Y CB -0.293 38.150 38.460 -0.029 0.000 0.983 52 Y HN 0.120 nan 8.280 nan 0.000 0.524 53 N N -0.525 118.246 118.700 0.118 0.000 2.171 53 N HA -0.182 4.559 4.740 0.001 0.000 0.184 53 N C 1.624 177.115 175.510 -0.032 0.000 1.021 53 N CA 1.014 54.085 53.050 0.034 0.000 0.854 53 N CB -0.202 38.337 38.487 0.087 0.000 0.994 53 N HN 0.478 nan 8.380 nan 0.000 0.426 54 Q N 0.328 120.121 119.800 -0.011 0.000 2.376 54 Q HA -0.156 4.184 4.340 0.001 0.000 0.211 54 Q C 1.702 177.677 176.000 -0.042 0.000 0.986 54 Q CA 0.823 56.616 55.803 -0.016 0.000 0.886 54 Q CB 0.045 28.782 28.738 -0.003 0.000 0.927 54 Q HN 0.355 nan 8.270 nan 0.000 0.457 55 L N 0.112 121.277 121.223 -0.096 0.000 2.189 55 L HA -0.003 4.337 4.340 0.001 0.000 0.199 55 L C 2.062 178.854 176.870 -0.130 0.000 1.074 55 L CA 1.453 56.221 54.840 -0.121 0.000 0.783 55 L CB -0.273 41.674 42.059 -0.187 0.000 0.955 55 L HN -0.171 nan 8.230 nan 0.000 0.460 56 K N 0.464 120.709 120.400 -0.259 0.000 2.089 56 K HA -0.291 4.029 4.320 0.001 0.000 0.210 56 K C 2.086 178.694 176.600 0.013 0.000 1.048 56 K CA 2.139 58.318 56.287 -0.179 0.000 0.926 56 K CB -0.384 31.974 32.500 -0.237 0.000 0.714 56 K HN 0.532 nan 8.250 nan 0.000 0.448 57 E N 0.015 120.209 120.200 -0.010 0.000 2.070 57 E HA -0.235 4.115 4.350 0.001 0.000 0.197 57 E C 1.010 177.626 176.600 0.027 0.000 1.004 57 E CA 1.873 58.282 56.400 0.016 0.000 0.805 57 E CB -0.123 29.579 29.700 0.004 0.000 0.744 57 E HN 0.429 nan 8.360 nan 0.000 0.451 58 D N -0.584 119.829 120.400 0.022 0.000 2.269 58 D HA -0.146 4.494 4.640 0.001 0.000 0.208 58 D C 1.577 177.911 176.300 0.057 0.000 0.963 58 D CA 0.631 54.646 54.000 0.024 0.000 0.864 58 D CB -0.305 40.503 40.800 0.013 0.000 0.936 58 D HN 0.366 nan 8.370 nan 0.000 0.505 59 Y N 1.985 122.245 120.300 -0.067 0.000 2.243 59 Y HA -0.078 4.473 4.550 0.001 0.000 0.293 59 Y C 1.857 177.731 175.900 -0.042 0.000 1.124 59 Y CA 1.189 59.252 58.100 -0.061 0.000 1.159 59 Y CB 0.028 38.435 38.460 -0.088 0.000 1.008 59 Y HN -0.165 nan 8.280 nan 0.000 0.527 60 N N -0.634 118.119 118.700 0.088 0.000 2.109 60 N HA -0.130 4.611 4.740 0.001 0.000 0.188 60 N C 1.666 177.143 175.510 -0.056 0.000 1.034 60 N CA 1.978 55.024 53.050 -0.007 0.000 0.846 60 N CB -0.991 37.530 38.487 0.057 0.000 1.010 60 N HN 0.261 nan 8.380 nan 0.000 0.425 61 T N 1.651 116.192 114.554 -0.023 0.000 3.026 61 T HA -0.090 4.260 4.350 0.001 0.000 0.271 61 T C 1.759 176.427 174.700 -0.053 0.000 1.149 61 T CA 0.554 62.636 62.100 -0.029 0.000 1.088 61 T CB -0.077 68.783 68.868 -0.013 0.000 0.857 61 T HN 0.040 nan 8.240 nan 0.000 0.551 62 L N 0.125 121.293 121.223 -0.091 0.000 2.189 62 L HA 0.299 4.639 4.340 0.001 0.000 0.199 62 L C 2.276 179.061 176.870 -0.141 0.000 1.074 62 L CA 1.461 56.234 54.840 -0.111 0.000 0.783 62 L CB -0.295 41.685 42.059 -0.131 0.000 0.955 62 L HN -0.076 nan 8.230 nan 0.000 0.460 63 K N -0.031 120.236 120.400 -0.221 0.000 2.015 63 K HA -0.268 4.053 4.320 0.001 0.000 0.216 63 K C 2.069 178.602 176.600 -0.112 0.000 1.052 63 K CA 2.273 58.441 56.287 -0.199 0.000 0.937 63 K CB -0.314 32.034 32.500 -0.254 0.000 0.719 63 K HN 0.339 nan 8.250 nan 0.000 0.446 64 R N 0.710 121.157 120.500 -0.088 0.000 2.249 64 R HA -0.153 4.187 4.340 0.001 0.000 0.230 64 R C 1.488 177.760 176.300 -0.048 0.000 1.121 64 R CA 1.832 57.899 56.100 -0.054 0.000 0.997 64 R CB -0.116 30.161 30.300 -0.039 0.000 0.867 64 R HN 0.280 nan 8.270 nan 0.000 0.465 65 E N -0.071 120.095 120.200 -0.057 0.000 2.498 65 E HA 0.027 4.377 4.350 0.001 0.000 0.203 65 E C 1.298 177.869 176.600 -0.048 0.000 1.013 65 E CA -0.190 56.183 56.400 -0.045 0.000 0.927 65 E CB 0.329 30.004 29.700 -0.042 0.000 1.012 65 E HN 0.331 nan 8.360 nan 0.000 0.482 66 L N 0.257 121.443 121.223 -0.062 0.000 2.185 66 L HA 0.036 4.377 4.340 0.001 0.000 0.198 66 L C 2.140 178.983 176.870 -0.046 0.000 1.079 66 L CA 1.694 56.499 54.840 -0.058 0.000 0.780 66 L CB -0.339 41.672 42.059 -0.079 0.000 0.955 66 L HN 0.079 nan 8.230 nan 0.000 0.462 67 S N -1.437 114.233 115.700 -0.049 0.000 2.537 67 S HA -0.194 4.276 4.470 0.001 0.000 0.240 67 S C 1.709 176.292 174.600 -0.029 0.000 0.981 67 S CA 1.108 59.286 58.200 -0.036 0.000 0.948 67 S CB -0.814 62.365 63.200 -0.035 0.000 0.759 67 S HN 0.660 nan 8.310 nan 0.000 0.531 68 D N 1.700 122.081 120.400 -0.031 0.000 2.149 68 D HA -0.014 4.627 4.640 0.001 0.000 0.206 68 D C 1.712 178.000 176.300 -0.021 0.000 0.967 68 D CA 0.734 54.719 54.000 -0.025 0.000 0.848 68 D CB 0.035 40.819 40.800 -0.027 0.000 0.998 68 D HN 0.459 nan 8.370 nan 0.000 0.474 69 R N 0.141 120.627 120.500 -0.023 0.000 2.468 69 R HA 0.097 4.437 4.340 0.001 0.000 0.280 69 R C 0.899 177.187 176.300 -0.019 0.000 0.963 69 R CA -0.078 56.010 56.100 -0.020 0.000 1.083 69 R CB 0.711 30.999 30.300 -0.020 0.000 1.200 69 R HN 0.109 nan 8.270 nan 0.000 0.541 70 D N 0.556 120.943 120.400 -0.022 0.000 2.380 70 D HA -0.089 4.552 4.640 0.001 0.000 0.212 70 D C 0.947 177.238 176.300 -0.016 0.000 1.021 70 D CA 0.619 54.607 54.000 -0.020 0.000 0.884 70 D CB 0.389 41.174 40.800 -0.025 0.000 1.001 70 D HN -0.018 nan 8.370 nan 0.000 0.506 71 D N 0.864 121.254 120.400 -0.016 0.000 2.352 71 D HA -0.051 4.589 4.640 0.001 0.000 0.232 71 D C 0.875 177.169 176.300 -0.011 0.000 1.055 71 D CA 0.356 54.348 54.000 -0.013 0.000 0.891 71 D CB 0.348 41.140 40.800 -0.013 0.000 0.897 71 D HN 0.392 nan 8.370 nan 0.000 0.529 72 E N -0.960 119.234 120.200 -0.011 0.000 2.452 72 E HA 0.010 4.360 4.350 0.001 0.000 0.197 72 E C 1.975 178.570 176.600 -0.009 0.000 1.022 72 E CA -0.077 56.317 56.400 -0.010 0.000 0.890 72 E CB 0.958 30.652 29.700 -0.010 0.000 0.918 72 E HN 0.095 nan 8.360 nan 0.000 0.496 73 V N 1.513 121.421 119.914 -0.009 0.000 2.488 73 V HA -0.174 3.946 4.120 0.001 0.000 0.246 73 V C 2.250 178.340 176.094 -0.007 0.000 1.046 73 V CA 1.543 63.838 62.300 -0.008 0.000 1.053 73 V CB -0.126 31.692 31.823 -0.008 0.000 0.679 73 V HN 0.129 nan 8.190 nan 0.000 0.458 74 K N -0.048 120.348 120.400 -0.007 0.000 2.137 74 K HA -0.045 4.276 4.320 0.001 0.000 0.202 74 K C 2.376 178.972 176.600 -0.005 0.000 1.052 74 K CA 0.725 57.008 56.287 -0.006 0.000 0.961 74 K CB 0.037 32.533 32.500 -0.006 0.000 0.741 74 K HN 0.303 nan 8.250 nan 0.000 0.452 75 R N 0.188 120.684 120.500 -0.006 0.000 2.066 75 R HA -0.077 4.264 4.340 0.001 0.000 0.232 75 R C 2.276 178.574 176.300 -0.005 0.000 1.131 75 R CA 1.043 57.140 56.100 -0.005 0.000 0.955 75 R CB -0.250 30.046 30.300 -0.006 0.000 0.851 75 R HN 0.112 nan 8.270 nan 0.000 0.432 76 L N 0.398 121.618 121.223 -0.005 0.000 2.095 76 L HA -0.037 4.303 4.340 0.001 0.000 0.204 76 L C 2.390 179.257 176.870 -0.004 0.000 1.080 76 L CA 1.414 56.251 54.840 -0.005 0.000 0.759 76 L CB -0.344 41.712 42.059 -0.005 0.000 0.914 76 L HN -0.065 nan 8.230 nan 0.000 0.439 77 R N 0.283 120.780 120.500 -0.004 0.000 2.127 77 R HA -0.146 4.194 4.340 0.001 0.000 0.238 77 R C 1.708 178.006 176.300 -0.003 0.000 1.134 77 R CA 1.354 57.452 56.100 -0.004 0.000 0.975 77 R CB -0.231 30.067 30.300 -0.004 0.000 0.865 77 R HN 0.417 nan 8.270 nan 0.000 0.447 78 E N -0.407 119.791 120.200 -0.003 0.000 2.463 78 E HA -0.050 4.300 4.350 0.001 0.000 0.191 78 E C 0.053 176.652 176.600 -0.003 0.000 1.083 78 E CA 0.154 56.552 56.400 -0.003 0.000 0.872 78 E CB 0.309 30.007 29.700 -0.003 0.000 0.966 78 E HN 0.389 nan 8.360 nan 0.000 0.491 79 D N -0.046 120.352 120.400 -0.003 0.000 2.433 79 D HA 0.067 4.707 4.640 0.001 0.000 0.211 79 D C 1.274 177.572 176.300 -0.002 0.000 1.114 79 D CA -0.023 53.975 54.000 -0.003 0.000 0.837 79 D CB 0.753 41.552 40.800 -0.003 0.000 0.984 79 D HN 0.140 nan 8.370 nan 0.000 0.505 80 I N 0.668 121.237 120.570 -0.002 0.000 3.783 80 I HA 0.098 4.268 4.170 0.001 0.000 0.310 80 I C 1.207 177.323 176.117 -0.002 0.000 1.274 80 I CA 0.470 61.768 61.300 -0.002 0.000 1.294 80 I CB 0.145 38.144 38.000 -0.002 0.000 1.051 80 I HN -0.173 nan 8.210 nan 0.000 0.435 81 A N 0.075 122.894 122.820 -0.002 0.000 2.643 81 A HA 0.284 4.604 4.320 0.001 0.000 0.295 81 A C 1.255 178.838 177.584 -0.001 0.000 1.065 81 A CA -0.192 51.844 52.037 -0.001 0.000 0.986 81 A CB 0.067 19.067 19.000 -0.002 0.000 1.212 81 A HN 0.199 nan 8.150 nan 0.000 0.516 82 K N -0.953 119.446 120.400 -0.001 0.000 2.608 82 K HA 0.133 4.453 4.320 0.001 0.000 0.214 82 K C 0.870 177.470 176.600 -0.001 0.000 1.469 82 K CA 0.725 57.011 56.287 -0.001 0.000 1.012 82 K CB 0.621 33.120 32.500 -0.002 0.000 1.211 82 K HN 0.232 nan 8.250 nan 0.000 0.627 83 E N -0.145 120.054 120.200 -0.001 0.000 2.474 83 E HA 0.117 4.467 4.350 0.001 0.000 0.215 83 E C 1.265 177.865 176.600 -0.001 0.000 0.867 83 E CA 0.268 56.668 56.400 -0.001 0.000 1.135 83 E CB 0.162 29.861 29.700 -0.001 0.000 1.147 83 E HN 0.127 nan 8.360 nan 0.000 0.534 84 N N 1.024 119.723 118.700 -0.001 0.000 2.039 84 N HA -0.169 4.571 4.740 0.001 0.000 0.193 84 N C 1.189 176.698 175.510 -0.001 0.000 1.044 84 N CA 1.811 54.860 53.050 -0.001 0.000 0.847 84 N CB 0.113 38.599 38.487 -0.001 0.000 1.030 84 N HN 0.146 nan 8.380 nan 0.000 0.422 85 E N 1.019 121.219 120.200 -0.001 0.000 2.051 85 E HA -0.041 4.309 4.350 0.001 0.000 0.192 85 E C 1.943 178.543 176.600 -0.000 0.000 0.991 85 E CA 0.695 57.094 56.400 -0.000 0.000 0.799 85 E CB -0.397 29.302 29.700 -0.000 0.000 0.748 85 E HN 0.380 nan 8.360 nan 0.000 0.449 86 L N 0.259 121.482 121.223 -0.001 0.000 2.642 86 L HA -0.006 4.334 4.340 0.001 0.000 0.236 86 L C 2.036 178.906 176.870 -0.000 0.000 1.169 86 L CA 0.614 55.454 54.840 -0.000 0.000 0.851 86 L CB -0.165 41.894 42.059 -0.001 0.000 0.968 86 L HN 0.017 nan 8.230 nan 0.000 0.453 87 R N -1.000 119.500 120.500 -0.000 0.000 2.342 87 R HA 0.070 4.411 4.340 0.001 0.000 0.204 87 R C 1.944 178.243 176.300 -0.000 0.000 0.882 87 R CA 0.649 56.748 56.100 -0.000 0.000 1.041 87 R CB -0.038 30.262 30.300 -0.001 0.000 1.188 87 R HN -0.056 nan 8.270 nan 0.000 0.598 88 T N 0.490 115.044 114.554 -0.000 0.000 3.023 88 T HA 0.052 4.402 4.350 0.001 0.000 0.266 88 T C 1.091 175.791 174.700 0.000 0.000 1.093 88 T CA 0.813 62.913 62.100 -0.000 0.000 1.129 88 T CB 0.053 68.921 68.868 -0.000 0.000 0.899 88 T HN 0.185 nan 8.240 nan 0.000 0.491 89 K N 0.851 121.251 120.400 0.000 0.000 2.432 89 K HA 0.216 4.536 4.320 0.001 0.000 0.196 89 K C 2.179 178.779 176.600 0.000 0.000 1.038 89 K CA 0.539 56.826 56.287 0.000 0.000 0.986 89 K CB 0.085 32.585 32.500 0.000 0.000 0.782 89 K HN 0.241 nan 8.250 nan 0.000 0.485 90 A N 1.274 124.094 122.820 0.000 0.000 1.920 90 A HA -0.030 4.290 4.320 0.001 0.000 0.209 90 A C 1.614 179.198 177.584 0.000 0.000 1.229 90 A CA 0.355 52.392 52.037 0.000 0.000 0.671 90 A CB -0.054 18.946 19.000 0.000 0.000 0.886 90 A HN 0.176 nan 8.150 nan 0.000 0.461 91 E N 0.606 120.806 120.200 0.000 0.000 2.333 91 E HA -0.244 4.106 4.350 0.001 0.000 0.200 91 E C 1.743 178.344 176.600 0.001 0.000 1.010 91 E CA 1.420 57.820 56.400 0.000 0.000 0.841 91 E CB -0.114 29.586 29.700 0.000 0.000 0.757 91 E HN 0.940 nan 8.360 nan 0.000 0.508 92 E N 0.793 120.993 120.200 0.001 0.000 2.083 92 E HA -0.104 4.246 4.350 0.001 0.000 0.193 92 E C 1.992 178.593 176.600 0.001 0.000 0.950 92 E CA 0.310 56.711 56.400 0.001 0.000 0.849 92 E CB -0.310 29.390 29.700 0.001 0.000 0.827 92 E HN -0.013 nan 8.360 nan 0.000 0.465 93 E N 1.621 121.821 120.200 0.001 0.000 2.118 93 E HA -0.181 4.169 4.350 0.001 0.000 0.195 93 E C 1.982 178.582 176.600 0.002 0.000 0.992 93 E CA 1.774 58.175 56.400 0.001 0.000 0.804 93 E CB -0.359 29.341 29.700 0.001 0.000 0.741 93 E HN 0.405 nan 8.360 nan 0.000 0.458 94 A N 0.833 123.654 122.820 0.001 0.000 1.865 94 A HA -0.229 4.091 4.320 0.001 0.000 0.217 94 A C 2.069 179.654 177.584 0.002 0.000 1.191 94 A CA 2.014 54.052 52.037 0.001 0.000 0.623 94 A CB -0.760 18.240 19.000 0.001 0.000 0.826 94 A HN 0.320 nan 8.150 nan 0.000 0.444 95 D N -1.068 119.333 120.400 0.002 0.000 2.317 95 D HA -0.063 4.577 4.640 0.001 0.000 0.211 95 D C 1.853 178.154 176.300 0.003 0.000 0.966 95 D CA 0.810 54.811 54.000 0.002 0.000 0.876 95 D CB -0.038 40.763 40.800 0.002 0.000 0.927 95 D HN 0.593 nan 8.370 nan 0.000 0.519 96 K N 1.143 121.545 120.400 0.003 0.000 1.969 96 K HA -0.126 4.194 4.320 0.001 0.000 0.216 96 K C 2.140 178.742 176.600 0.003 0.000 1.048 96 K CA 0.926 57.215 56.287 0.003 0.000 0.948 96 K CB -0.272 32.230 32.500 0.002 0.000 0.726 96 K HN 0.083 nan 8.250 nan 0.000 0.442 97 L N 1.083 122.308 121.223 0.003 0.000 2.362 97 L HA -0.116 4.225 4.340 0.001 0.000 0.219 97 L C 1.848 178.721 176.870 0.004 0.000 1.134 97 L CA 0.703 55.545 54.840 0.004 0.000 0.807 97 L CB -0.530 41.531 42.059 0.003 0.000 0.927 97 L HN 0.344 nan 8.230 nan 0.000 0.447 98 N N 0.738 119.440 118.700 0.004 0.000 2.567 98 N HA -0.121 4.619 4.740 0.001 0.000 0.195 98 N C 1.549 177.062 175.510 0.006 0.000 1.242 98 N CA 0.408 53.460 53.050 0.004 0.000 0.884 98 N CB 0.171 38.660 38.487 0.003 0.000 1.007 98 N HN 0.442 nan 8.380 nan 0.000 0.450 99 K N -0.198 120.205 120.400 0.006 0.000 2.102 99 K HA 0.042 4.363 4.320 0.001 0.000 0.206 99 K C 1.179 177.785 176.600 0.010 0.000 1.031 99 K CA 0.621 56.912 56.287 0.008 0.000 0.962 99 K CB -0.533 31.971 32.500 0.007 0.000 0.811 99 K HN 0.139 nan 8.250 nan 0.000 0.453 100 E N 1.658 121.863 120.200 0.009 0.000 2.339 100 E HA -0.166 4.185 4.350 0.001 0.000 0.201 100 E C 2.002 178.609 176.600 0.012 0.000 1.015 100 E CA 1.170 57.576 56.400 0.010 0.000 0.841 100 E CB -0.460 29.245 29.700 0.008 0.000 0.754 100 E HN 0.142 nan 8.360 nan 0.000 0.508 101 V N 1.944 121.864 119.914 0.011 0.000 2.222 101 V HA -0.301 3.819 4.120 0.001 0.000 0.240 101 V C 2.549 178.652 176.094 0.016 0.000 1.040 101 V CA 2.219 64.526 62.300 0.011 0.000 0.988 101 V CB -0.638 31.190 31.823 0.008 0.000 0.633 101 V HN 0.331 nan 8.190 nan 0.000 0.452 102 E N 0.230 120.440 120.200 0.015 0.000 2.070 102 E HA -0.324 4.026 4.350 0.001 0.000 0.197 102 E C 1.913 178.531 176.600 0.030 0.000 1.004 102 E CA 2.154 58.566 56.400 0.020 0.000 0.805 102 E CB -0.373 29.337 29.700 0.018 0.000 0.744 102 E HN 0.660 nan 8.360 nan 0.000 0.451 103 D N 0.854 121.270 120.400 0.026 0.000 2.126 103 D HA -0.198 4.442 4.640 0.001 0.000 0.190 103 D C 2.072 178.392 176.300 0.032 0.000 1.001 103 D CA 1.237 55.254 54.000 0.028 0.000 0.841 103 D CB -0.415 40.396 40.800 0.019 0.000 0.949 103 D HN 0.326 nan 8.370 nan 0.000 0.446 104 L N 0.632 121.871 121.223 0.027 0.000 2.650 104 L HA 0.004 4.345 4.340 0.001 0.000 0.235 104 L C 1.567 178.459 176.870 0.037 0.000 1.149 104 L CA 0.494 55.351 54.840 0.028 0.000 0.887 104 L CB -0.134 41.937 42.059 0.020 0.000 1.021 104 L HN -0.023 nan 8.230 nan 0.000 0.441 105 T N -1.381 113.199 114.554 0.044 0.000 3.001 105 T HA 0.203 4.553 4.350 0.001 0.000 0.251 105 T C 1.785 176.539 174.700 0.090 0.000 1.040 105 T CA 0.643 62.773 62.100 0.050 0.000 0.985 105 T CB 0.747 69.633 68.868 0.030 0.000 1.011 105 T HN 0.350 nan 8.240 nan 0.000 0.509 106 A N 0.778 123.661 122.820 0.105 0.000 1.942 106 A HA 0.253 4.574 4.320 0.001 0.000 0.209 106 A C 2.283 179.958 177.584 0.151 0.000 1.214 106 A CA 0.757 52.902 52.037 0.181 0.000 0.686 106 A CB -0.655 18.430 19.000 0.142 0.000 0.871 106 A HN 0.331 nan 8.150 nan 0.000 0.460 107 S N -0.824 114.923 115.700 0.077 0.000 2.507 107 S HA -0.038 4.432 4.470 0.001 0.000 0.235 107 S C 1.392 176.020 174.600 0.047 0.000 0.988 107 S CA 1.062 59.284 58.200 0.036 0.000 0.944 107 S CB -0.315 62.899 63.200 0.022 0.000 0.762 107 S HN 0.399 nan 8.310 nan 0.000 0.526 108 L N 0.353 121.627 121.223 0.086 0.000 2.640 108 L HA 0.432 4.773 4.340 0.001 0.000 0.230 108 L C 0.953 177.922 176.870 0.164 0.000 1.123 108 L CA 0.400 55.294 54.840 0.089 0.000 0.900 108 L CB -0.325 41.776 42.059 0.070 0.000 1.146 108 L HN 0.469 nan 8.230 nan 0.000 0.484 109 F N -0.995 118.956 119.950 0.001 0.000 2.208 109 F HA -0.026 4.501 4.527 0.000 0.000 0.282 109 F C 1.855 177.656 175.800 0.001 0.000 1.071 109 F CA 0.600 58.601 58.000 0.001 0.000 1.228 109 F CB 0.177 39.178 39.000 0.001 0.000 1.088 109 F HN 0.060 nan 8.300 nan 0.000 0.512 110 D N 1.026 121.237 120.400 -0.315 0.000 2.120 110 D HA -0.221 4.419 4.640 0.001 0.000 0.191 110 D C 1.858 178.064 176.300 -0.156 0.000 0.994 110 D CA 1.584 55.332 54.000 -0.419 0.000 0.838 110 D CB -0.902 39.714 40.800 -0.306 0.000 0.976 110 D HN 0.400 nan 8.370 nan 0.000 0.447 111 E N 0.689 120.846 120.200 -0.072 0.000 2.333 111 E HA -0.144 4.206 4.350 0.001 0.000 0.200 111 E C 1.907 178.509 176.600 0.004 0.000 1.010 111 E CA 0.668 57.051 56.400 -0.028 0.000 0.841 111 E CB -0.103 29.592 29.700 -0.008 0.000 0.757 111 E HN 0.279 nan 8.360 nan 0.000 0.508 112 A N 1.395 124.237 122.820 0.037 0.000 1.898 112 A HA -0.086 4.235 4.320 0.001 0.000 0.214 112 A C 1.926 179.548 177.584 0.063 0.000 1.183 112 A CA 0.812 52.892 52.037 0.071 0.000 0.622 112 A CB -0.063 19.016 19.000 0.131 0.000 0.824 112 A HN 0.114 nan 8.150 nan 0.000 0.444 113 N N 0.335 119.069 118.700 0.058 0.000 2.368 113 N HA -0.074 4.666 4.740 0.001 0.000 0.176 113 N C 0.865 176.377 175.510 0.005 0.000 1.021 113 N CA 0.658 53.736 53.050 0.047 0.000 0.888 113 N CB -0.361 38.166 38.487 0.067 0.000 0.995 113 N HN 0.350 nan 8.380 nan 0.000 0.437 114 N N 1.334 120.018 118.700 -0.026 0.000 2.430 114 N HA -0.114 4.627 4.740 0.001 0.000 0.186 114 N C 1.632 177.137 175.510 -0.009 0.000 1.032 114 N CA 0.359 53.391 53.050 -0.030 0.000 0.893 114 N CB -0.140 38.321 38.487 -0.044 0.000 0.957 114 N HN 0.227 nan 8.380 nan 0.000 0.442 115 L N -0.134 121.091 121.223 0.004 0.000 2.162 115 L HA 0.075 4.416 4.340 0.001 0.000 0.205 115 L C 1.809 178.691 176.870 0.020 0.000 1.086 115 L CA 0.782 55.629 54.840 0.012 0.000 0.778 115 L CB -0.065 42.005 42.059 0.018 0.000 0.928 115 L HN -0.147 nan 8.230 nan 0.000 0.446 116 V N -0.228 119.702 119.914 0.026 0.000 2.453 116 V HA -0.139 3.981 4.120 0.001 0.000 0.247 116 V C 2.607 178.720 176.094 0.033 0.000 1.048 116 V CA 1.302 63.622 62.300 0.034 0.000 1.049 116 V CB -1.098 30.751 31.823 0.043 0.000 0.672 116 V HN 0.524 nan 8.190 nan 0.000 0.457 117 A N 0.141 122.973 122.820 0.020 0.000 1.821 117 A HA -0.273 4.047 4.320 0.001 0.000 0.215 117 A C 2.192 179.783 177.584 0.012 0.000 1.214 117 A CA 1.731 53.774 52.037 0.010 0.000 0.608 117 A CB -1.032 17.962 19.000 -0.009 0.000 0.862 117 A HN 0.485 nan 8.150 nan 0.000 0.448 118 D N 0.000 120.403 120.400 0.004 0.000 2.220 118 D HA -0.199 4.442 4.640 0.001 0.000 0.198 118 D C 1.930 178.242 176.300 0.021 0.000 1.001 118 D CA 1.759 55.763 54.000 0.006 0.000 0.875 118 D CB -0.098 40.703 40.800 0.002 0.000 0.921 118 D HN 0.350 nan 8.370 nan 0.000 0.454 119 A N 0.676 123.513 122.820 0.028 0.000 1.935 119 A HA -0.036 4.284 4.320 0.001 0.000 0.214 119 A C 1.706 179.327 177.584 0.063 0.000 1.178 119 A CA 0.361 52.421 52.037 0.038 0.000 0.640 119 A CB -0.206 18.814 19.000 0.033 0.000 0.825 119 A HN 0.224 nan 8.150 nan 0.000 0.447 123 K N -0.122 120.349 120.400 0.119 0.000 2.155 123 K HA -0.037 4.284 4.320 0.001 0.000 0.203 123 K C 1.285 177.933 176.600 0.080 0.000 1.052 123 K CA 1.153 57.489 56.287 0.083 0.000 0.948 123 K CB 0.020 32.565 32.500 0.074 0.000 0.728 123 K HN 0.073 nan 8.250 nan 0.000 0.448 124 Y N 0.196 120.496 120.300 0.001 0.000 2.439 124 Y HA -0.002 4.548 4.550 0.000 0.000 0.292 124 Y C 2.113 178.013 175.900 0.001 0.000 1.130 124 Y CA 0.832 58.933 58.100 0.001 0.000 1.254 124 Y CB -0.146 38.315 38.460 0.001 0.000 1.000 124 Y HN 0.160 nan 8.280 nan 0.000 0.554 125 A N -0.027 122.882 122.820 0.149 0.000 1.873 125 A HA -0.178 4.142 4.320 0.001 0.000 0.215 125 A C 2.153 179.765 177.584 0.048 0.000 1.186 125 A CA 1.568 53.655 52.037 0.083 0.000 0.616 125 A CB -0.906 18.131 19.000 0.061 0.000 0.823 125 A HN 0.486 nan 8.150 nan 0.000 0.442 126 I N -0.684 119.906 120.570 0.032 0.000 3.291 126 I HA -0.073 4.097 4.170 0.001 0.000 0.279 126 I C 1.620 177.737 176.117 -0.001 0.000 1.294 126 I CA 0.548 61.856 61.300 0.013 0.000 1.428 126 I CB -0.005 37.999 38.000 0.006 0.000 1.070 126 I HN 0.277 nan 8.210 nan 0.000 0.478 127 E N 0.547 120.743 120.200 -0.007 0.000 2.122 127 E HA -0.064 4.286 4.350 0.001 0.000 0.190 127 E C 2.197 178.793 176.600 -0.007 0.000 0.977 127 E CA 0.736 57.117 56.400 -0.032 0.000 0.820 127 E CB 0.062 29.707 29.700 -0.091 0.000 0.770 127 E HN 0.400 nan 8.360 nan 0.000 0.462 128 I N 1.009 121.591 120.570 0.020 0.000 2.361 128 I HA -0.193 3.977 4.170 0.001 0.000 0.251 128 I C 1.951 178.078 176.117 0.016 0.000 1.133 128 I CA 0.655 61.972 61.300 0.028 0.000 1.413 128 I CB -0.644 37.384 38.000 0.047 0.000 1.073 128 I HN 0.088 nan 8.210 nan 0.000 0.424 129 L N 0.963 122.194 121.223 0.012 0.000 2.693 129 L HA 0.049 4.389 4.340 0.001 0.000 0.242 129 L C 0.945 177.816 176.870 0.002 0.000 1.157 129 L CA 1.080 55.924 54.840 0.007 0.000 0.929 129 L CB -0.929 41.135 42.059 0.007 0.000 1.103 129 L HN 0.210 nan 8.230 nan 0.000 0.430 130 N N -2.007 116.692 118.700 -0.000 0.000 1.986 130 N HA 0.079 4.819 4.740 0.001 0.000 0.227 130 N C 1.009 176.516 175.510 -0.005 0.000 1.387 130 N CA 0.109 53.156 53.050 -0.005 0.000 0.810 130 N CB 0.589 39.068 38.487 -0.012 0.000 1.140 130 N HN 0.279 nan 8.380 nan 0.000 0.504 131 K N 0.528 120.928 120.400 0.000 0.000 2.306 131 K HA 0.293 4.614 4.320 0.001 0.000 0.200 131 K C 1.611 178.216 176.600 0.009 0.000 1.083 131 K CA 0.054 56.344 56.287 0.004 0.000 0.959 131 K CB 0.752 33.258 32.500 0.010 0.000 0.994 131 K HN -0.068 nan 8.250 nan 0.000 0.492 132 R N 0.733 121.240 120.500 0.012 0.000 2.119 132 R HA 0.036 4.376 4.340 0.001 0.000 0.222 132 R C 1.475 177.780 176.300 0.007 0.000 1.088 132 R CA 0.392 56.499 56.100 0.011 0.000 0.984 132 R CB -0.057 30.251 30.300 0.013 0.000 0.884 132 R HN -0.005 nan 8.270 nan 0.000 0.447 133 L N 1.032 122.258 121.223 0.006 0.000 2.762 133 L HA 0.017 4.357 4.340 0.001 0.000 0.250 133 L C 0.107 176.978 176.870 0.002 0.000 1.160 133 L CA 1.508 56.350 54.840 0.003 0.000 0.951 133 L CB -0.179 41.881 42.059 0.002 0.000 1.148 133 L HN 0.050 nan 8.230 nan 0.000 0.424 134 T N -3.370 111.186 114.554 0.003 0.000 3.172 134 T HA 0.065 4.416 4.350 0.001 0.000 0.261 134 T C 1.296 175.999 174.700 0.004 0.000 0.854 134 T CA -0.002 62.100 62.100 0.002 0.000 0.848 134 T CB 0.352 69.221 68.868 0.001 0.000 1.267 134 T HN 0.246 nan 8.240 nan 0.000 0.581 135 E N 1.476 121.680 120.200 0.006 0.000 2.122 135 E HA 0.026 4.377 4.350 0.001 0.000 0.190 135 E C 1.975 178.579 176.600 0.006 0.000 0.977 135 E CA 0.911 57.315 56.400 0.007 0.000 0.820 135 E CB 0.195 29.901 29.700 0.010 0.000 0.770 135 E HN 0.497 nan 8.360 nan 0.000 0.462 136 Q N -0.138 119.665 119.800 0.005 0.000 2.481 136 Q HA 0.115 4.456 4.340 0.001 0.000 0.219 136 Q C 0.907 176.909 176.000 0.003 0.000 0.920 136 Q CA -0.295 55.511 55.803 0.004 0.000 0.915 136 Q CB 0.214 28.955 28.738 0.005 0.000 1.057 136 Q HN 0.078 nan 8.270 nan 0.000 0.581 137 L N 0.000 121.225 121.223 0.003 0.000 2.949 137 L HA 0.000 4.340 4.340 0.001 0.000 0.249 137 L CA 0.000 54.841 54.840 0.002 0.000 0.813 137 L CB 0.000 42.060 42.059 0.002 0.000 0.961 137 L HN 0.000 nan 8.230 nan 0.000 0.502