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 1lqg_1_C DATA FIRST_RESID 12 DATA SEQUENCE TGKQLVIQES ILMLPEEVEE VIGNKPESDI LVHTAYDEST DENVMLLTSD DATA SEQUENCE APEYKPWALV IQDSNGENKI KML 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 12 T HA 0.000 nan 4.350 nan 0.000 0.000 12 T C 0.000 174.694 174.700 -0.010 0.000 0.000 12 T CA 0.000 62.094 62.100 -0.009 0.000 0.000 12 T CB 0.000 68.862 68.868 -0.009 0.000 0.000 13 G N 3.016 111.811 108.800 -0.009 0.000 2.526 13 G HA2 0.504 4.464 3.960 -0.000 0.000 0.293 13 G HA3 0.504 4.464 3.960 -0.000 0.000 0.293 13 G C 0.014 174.909 174.900 -0.010 0.000 0.882 13 G CA -0.004 45.090 45.100 -0.010 0.000 1.656 13 G HN 1.003 nan 8.290 nan 0.000 0.474 14 K N 1.553 121.946 120.400 -0.011 0.000 2.557 14 K HA 0.414 4.734 4.320 -0.000 0.000 0.257 14 K C -0.173 176.420 176.600 -0.012 0.000 0.933 14 K CA -1.088 55.192 56.287 -0.011 0.000 0.820 14 K CB 0.795 33.289 32.500 -0.010 0.000 1.330 14 K HN 0.637 nan 8.250 nan 0.000 0.432 15 Q N 1.770 121.562 119.800 -0.013 0.000 3.189 15 Q HA -0.230 4.110 4.340 -0.000 0.000 0.046 15 Q C -1.160 174.832 176.000 -0.013 0.000 1.687 15 Q CA 0.411 56.205 55.803 -0.014 0.000 0.259 15 Q CB -0.239 28.492 28.738 -0.011 0.000 0.599 15 Q HN 0.689 nan 8.270 nan 0.000 0.327 16 L N 4.997 126.211 121.223 -0.016 0.000 2.321 16 L HA 0.373 4.712 4.340 -0.000 0.000 0.272 16 L C -0.849 176.016 176.870 -0.010 0.000 1.050 16 L CA -0.738 54.095 54.840 -0.012 0.000 0.893 16 L CB 1.357 43.408 42.059 -0.013 0.000 1.272 16 L HN 0.561 nan 8.230 nan 0.000 0.435 17 V N 6.337 126.250 119.914 -0.002 0.000 2.403 17 V HA 0.101 4.221 4.120 -0.000 0.000 0.265 17 V C 0.715 176.820 176.094 0.018 0.000 1.034 17 V CA -0.224 62.079 62.300 0.004 0.000 1.036 17 V CB 0.190 32.019 31.823 0.011 0.000 1.032 17 V HN 0.445 nan 8.190 nan 0.000 0.478 18 I N 5.285 125.860 120.570 0.009 0.000 2.533 18 I HA 0.105 4.275 4.170 -0.000 0.000 0.284 18 I C 1.179 177.321 176.117 0.042 0.000 1.109 18 I CA 0.518 61.838 61.300 0.033 0.000 1.412 18 I CB 0.890 38.898 38.000 0.012 0.000 1.396 18 I HN 0.707 nan 8.210 nan 0.000 0.543 19 Q N 4.228 124.064 119.800 0.059 0.000 2.376 19 Q HA 0.064 4.404 4.340 -0.000 0.000 0.206 19 Q C -0.145 175.881 176.000 0.044 0.000 0.921 19 Q CA 0.504 56.337 55.803 0.051 0.000 0.911 19 Q CB 0.677 29.453 28.738 0.062 0.000 1.032 19 Q HN 0.796 nan 8.270 nan 0.000 0.510 20 E N -1.803 118.431 120.200 0.057 0.000 2.423 20 E HA 0.498 4.848 4.350 -0.000 0.000 0.280 20 E C -1.407 175.229 176.600 0.060 0.000 1.030 20 E CA -0.938 55.489 56.400 0.045 0.000 0.812 20 E CB 1.525 31.238 29.700 0.022 0.000 1.313 20 E HN -0.212 nan 8.360 nan 0.000 0.456 21 S N 1.546 117.264 115.700 0.030 0.000 2.721 21 S HA 0.351 4.821 4.470 -0.000 0.000 0.264 21 S C -0.644 173.915 174.600 -0.069 0.000 1.161 21 S CA -0.724 57.451 58.200 -0.042 0.000 1.113 21 S CB 0.350 63.577 63.200 0.045 0.000 1.079 21 S HN 0.405 nan 8.310 nan 0.000 0.479 22 I N 3.191 123.706 120.570 -0.091 0.000 2.331 22 I HA 0.336 4.506 4.170 -0.000 0.000 0.292 22 I C -0.047 176.023 176.117 -0.078 0.000 0.998 22 I CA -0.872 60.391 61.300 -0.062 0.000 1.267 22 I CB 1.063 39.038 38.000 -0.042 0.000 1.386 22 I HN 0.523 nan 8.210 nan 0.000 0.476 23 L N 8.130 129.322 121.223 -0.051 0.000 2.281 23 L HA 0.430 4.769 4.340 -0.000 0.000 0.285 23 L C -0.407 176.436 176.870 -0.046 0.000 1.074 23 L CA 0.461 55.272 54.840 -0.048 0.000 0.817 23 L CB 0.333 42.375 42.059 -0.029 0.000 1.168 23 L HN 0.515 nan 8.230 nan 0.000 0.434 24 M N 5.102 124.669 119.600 -0.056 0.000 2.602 24 M HA 0.448 4.927 4.480 -0.000 0.000 0.312 24 M C -0.809 175.450 176.300 -0.068 0.000 1.181 24 M CA -0.758 54.511 55.300 -0.051 0.000 0.910 24 M CB 2.140 34.715 32.600 -0.042 0.000 1.723 24 M HN 0.451 nan 8.290 nan 0.000 0.459 25 L N 2.702 123.889 121.223 -0.060 0.000 2.439 25 L HA 0.266 4.606 4.340 -0.000 0.000 0.261 25 L C -1.267 175.548 176.870 -0.091 0.000 1.153 25 L CA -1.664 53.133 54.840 -0.071 0.000 0.808 25 L CB 0.356 42.384 42.059 -0.052 0.000 1.126 25 L HN 0.476 nan 8.230 nan 0.000 0.460 26 P HA -0.208 nan 4.420 nan 0.000 0.216 26 P C 0.780 178.030 177.300 -0.083 0.000 1.153 26 P CA 1.554 64.568 63.100 -0.144 0.000 0.858 26 P CB 0.085 31.701 31.700 -0.140 0.000 0.789 27 E N 0.147 120.316 120.200 -0.052 0.000 2.338 27 E HA -0.153 4.197 4.350 -0.000 0.000 0.197 27 E C 1.900 178.492 176.600 -0.013 0.000 1.007 27 E CA 0.750 57.136 56.400 -0.025 0.000 0.849 27 E CB -0.328 29.359 29.700 -0.021 0.000 0.774 27 E HN 0.511 nan 8.360 nan 0.000 0.506 28 E N 0.659 120.846 120.200 -0.021 0.000 2.086 28 E HA -0.081 4.269 4.350 -0.000 0.000 0.190 28 E C 2.262 178.868 176.600 0.008 0.000 0.975 28 E CA 0.737 57.132 56.400 -0.008 0.000 0.813 28 E CB 0.272 29.962 29.700 -0.016 0.000 0.768 28 E HN 0.056 nan 8.360 nan 0.000 0.457 29 V N 1.345 121.259 119.914 0.001 0.000 2.307 29 V HA -0.240 3.880 4.120 -0.000 0.000 0.245 29 V C 2.349 178.499 176.094 0.093 0.000 1.045 29 V CA 1.921 64.251 62.300 0.050 0.000 1.024 29 V CB -0.623 31.210 31.823 0.016 0.000 0.651 29 V HN 0.270 nan 8.190 nan 0.000 0.449 30 E N 0.670 120.911 120.200 0.069 0.000 2.114 30 E HA -0.360 3.990 4.350 -0.000 0.000 0.199 30 E C 2.202 178.845 176.600 0.073 0.000 1.008 30 E CA 1.981 58.435 56.400 0.092 0.000 0.810 30 E CB -0.189 29.544 29.700 0.056 0.000 0.739 30 E HN 0.720 nan 8.360 nan 0.000 0.456 31 E N -0.781 119.448 120.200 0.048 0.000 2.273 31 E HA -0.193 4.157 4.350 -0.000 0.000 0.198 31 E C 1.519 178.144 176.600 0.041 0.000 1.002 31 E CA 1.351 57.773 56.400 0.037 0.000 0.828 31 E CB 0.294 30.008 29.700 0.024 0.000 0.747 31 E HN 0.194 nan 8.360 nan 0.000 0.491 32 V N -0.503 119.445 119.914 0.057 0.000 2.840 32 V HA -0.058 4.062 4.120 -0.000 0.000 0.234 32 V C 1.924 178.056 176.094 0.064 0.000 1.159 32 V CA 0.127 62.461 62.300 0.055 0.000 1.194 32 V CB -0.162 31.696 31.823 0.058 0.000 0.971 32 V HN 0.190 nan 8.190 nan 0.000 0.494 33 I N 1.249 121.878 120.570 0.098 0.000 2.208 33 I HA -0.074 4.096 4.170 -0.000 0.000 0.245 33 I C 2.153 178.311 176.117 0.068 0.000 1.097 33 I CA 2.191 63.546 61.300 0.093 0.000 1.363 33 I CB -1.518 36.593 38.000 0.184 0.000 1.051 33 I HN 0.625 nan 8.210 nan 0.000 0.413 34 G N 0.127 108.979 108.800 0.087 0.000 2.284 34 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.216 34 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.216 34 G C 0.501 175.453 174.900 0.087 0.000 1.009 34 G CA -0.062 45.077 45.100 0.064 0.000 0.625 34 G HN 0.400 nan 8.290 nan 0.000 0.501 35 N N 0.451 119.232 118.700 0.135 0.000 2.489 35 N HA 0.496 5.236 4.740 -0.000 0.000 0.284 35 N C -0.704 174.986 175.510 0.299 0.000 1.158 35 N CA -0.390 52.778 53.050 0.197 0.000 0.965 35 N CB 1.512 40.108 38.487 0.181 0.000 1.195 35 N HN 0.296 nan 8.380 nan 0.000 0.506 36 K N 1.913 122.470 120.400 0.262 0.000 2.358 36 K HA 0.417 4.737 4.320 -0.000 0.000 0.260 36 K C -2.620 174.022 176.600 0.070 0.000 0.956 36 K CA -1.645 54.726 56.287 0.140 0.000 0.834 36 K CB 1.214 33.751 32.500 0.062 0.000 1.102 36 K HN 0.225 nan 8.250 nan 0.000 0.431 37 P HA 0.021 nan 4.420 nan 0.000 0.271 37 P C -0.540 176.565 177.300 -0.325 0.000 1.216 37 P CA -0.116 62.564 63.100 -0.700 0.000 0.776 37 P CB 0.822 31.854 31.700 -1.114 0.000 0.881 38 E N 1.313 121.365 120.200 -0.247 0.000 2.416 38 E HA 0.125 4.475 4.350 -0.000 0.000 0.189 38 E C -0.068 176.446 176.600 -0.143 0.000 1.091 38 E CA -0.310 56.012 56.400 -0.129 0.000 0.889 38 E CB -0.098 29.569 29.700 -0.056 0.000 1.015 38 E HN 0.417 nan 8.360 nan 0.000 0.479 39 S N -1.062 114.512 115.700 -0.210 0.000 2.694 39 S HA 0.210 4.680 4.470 -0.000 0.000 0.273 39 S C -1.196 173.287 174.600 -0.196 0.000 1.180 39 S CA -1.126 56.973 58.200 -0.169 0.000 0.864 39 S CB 0.597 63.712 63.200 -0.141 0.000 1.198 39 S HN 0.023 nan 8.310 nan 0.000 0.499 40 D N 0.647 120.960 120.400 -0.144 0.000 2.362 40 D HA 0.497 5.137 4.640 -0.000 0.000 0.242 40 D C -0.294 175.914 176.300 -0.153 0.000 1.132 40 D CA 0.201 54.123 54.000 -0.130 0.000 0.907 40 D CB 0.429 41.177 40.800 -0.087 0.000 1.195 40 D HN 0.434 nan 8.370 nan 0.000 0.429 41 I N 1.341 121.826 120.570 -0.142 0.000 2.740 41 I HA 0.337 4.507 4.170 -0.000 0.000 0.303 41 I C -0.274 175.796 176.117 -0.079 0.000 1.044 41 I CA -0.652 60.572 61.300 -0.125 0.000 1.064 41 I CB 1.863 39.759 38.000 -0.172 0.000 1.249 41 I HN 0.135 nan 8.210 nan 0.000 0.433 42 L N 4.894 126.075 121.223 -0.070 0.000 2.342 42 L HA 0.416 4.756 4.340 -0.000 0.000 0.276 42 L C -0.628 176.025 176.870 -0.361 0.000 0.997 42 L CA -0.731 53.990 54.840 -0.198 0.000 0.838 42 L CB 1.895 43.869 42.059 -0.143 0.000 1.224 42 L HN 0.197 nan 8.230 nan 0.000 0.416 43 V N 2.930 122.682 119.914 -0.270 0.000 2.372 43 V HA 0.138 4.258 4.120 -0.000 0.000 0.261 43 V C -0.264 175.688 176.094 -0.236 0.000 1.055 43 V CA -0.464 61.735 62.300 -0.169 0.000 0.930 43 V CB 0.207 31.998 31.823 -0.052 0.000 1.031 43 V HN 0.574 nan 8.190 nan 0.000 0.479 44 H N 2.237 121.337 119.070 0.050 0.000 2.640 44 H HA 0.473 5.029 4.556 -0.000 0.000 0.297 44 H C 0.222 175.571 175.328 0.035 0.000 1.073 44 H CA -0.239 55.828 56.048 0.030 0.000 1.305 44 H CB 0.734 30.506 29.762 0.016 0.000 1.404 44 H HN 0.600 nan 8.280 nan 0.000 0.459 45 T N 2.418 117.049 114.554 0.129 0.000 2.794 45 T HA 0.649 4.999 4.350 -0.000 0.000 0.280 45 T C -0.012 174.751 174.700 0.104 0.000 0.987 45 T CA -0.849 61.314 62.100 0.104 0.000 0.993 45 T CB 1.383 70.298 68.868 0.078 0.000 0.939 45 T HN 0.657 nan 8.240 nan 0.000 0.449 46 A N 2.943 125.826 122.820 0.104 0.000 2.331 46 A HA 0.724 5.044 4.320 -0.000 0.000 0.320 46 A C -1.272 176.399 177.584 0.145 0.000 1.138 46 A CA -0.676 51.420 52.037 0.097 0.000 0.790 46 A CB 0.776 19.809 19.000 0.054 0.000 1.206 46 A HN 0.781 nan 8.150 nan 0.000 0.470 47 Y N 1.112 121.420 120.300 0.013 0.000 2.565 47 Y HA 0.682 5.232 4.550 -0.000 0.000 0.325 47 Y C -0.638 175.267 175.900 0.007 0.000 1.221 47 Y CA -0.866 57.240 58.100 0.010 0.000 1.316 47 Y CB 1.672 40.138 38.460 0.009 0.000 1.404 47 Y HN 0.624 nan 8.280 nan 0.000 0.527 48 D N 1.682 121.453 120.400 -1.048 0.000 2.301 48 D HA 0.058 4.698 4.640 -0.000 0.000 0.203 48 D C -1.480 174.356 176.300 -0.773 0.000 1.300 48 D CA -0.302 53.320 54.000 -0.630 0.000 0.899 48 D CB 0.728 41.334 40.800 -0.325 0.000 1.597 48 D HN 0.570 nan 8.370 nan 0.000 0.538 49 E N 2.360 122.293 120.200 -0.446 0.000 2.304 49 E HA 0.365 4.715 4.350 -0.000 0.000 0.212 49 E C 0.557 177.086 176.600 -0.119 0.000 1.185 49 E CA 0.623 56.895 56.400 -0.212 0.000 1.326 49 E CB -0.269 29.442 29.700 0.019 0.000 1.283 49 E HN 0.459 nan 8.360 nan 0.000 0.440 50 S N -0.816 114.796 115.700 -0.147 0.000 2.655 50 S HA -0.001 4.468 4.470 -0.000 0.000 0.231 50 S C 1.750 176.302 174.600 -0.080 0.000 1.044 50 S CA 0.735 58.883 58.200 -0.086 0.000 0.910 50 S CB -0.171 62.982 63.200 -0.079 0.000 0.833 50 S HN 0.270 nan 8.310 nan 0.000 0.581 51 T N -1.104 113.387 114.554 -0.105 0.000 3.069 51 T HA 0.271 4.621 4.350 -0.000 0.000 0.252 51 T C 0.179 174.828 174.700 -0.084 0.000 1.053 51 T CA 0.587 62.640 62.100 -0.078 0.000 0.964 51 T CB 0.039 68.867 68.868 -0.067 0.000 1.005 51 T HN 0.302 nan 8.240 nan 0.000 0.532 52 D N 1.374 121.690 120.400 -0.140 0.000 2.689 52 D HA -0.164 4.476 4.640 -0.000 0.000 0.237 52 D C -0.351 175.915 176.300 -0.056 0.000 1.148 52 D CA 0.712 54.650 54.000 -0.104 0.000 0.656 52 D CB -1.247 39.562 40.800 0.016 0.000 1.050 52 D HN 0.744 nan 8.370 nan 0.000 0.426 53 E N -0.156 119.954 120.200 -0.150 0.000 2.202 53 E HA 0.412 4.762 4.350 -0.000 0.000 0.272 53 E C -0.243 176.361 176.600 0.007 0.000 0.951 53 E CA -0.842 55.529 56.400 -0.049 0.000 0.813 53 E CB 0.791 30.454 29.700 -0.061 0.000 1.151 53 E HN 0.089 nan 8.360 nan 0.000 0.398 54 N N 1.927 120.679 118.700 0.087 0.000 2.479 54 N HA 0.222 4.962 4.740 -0.000 0.000 0.261 54 N C -1.386 174.171 175.510 0.078 0.000 0.979 54 N CA -0.251 52.881 53.050 0.137 0.000 0.930 54 N CB 1.732 40.313 38.487 0.157 0.000 1.172 54 N HN 0.118 nan 8.380 nan 0.000 0.499 55 V N 4.200 124.154 119.914 0.067 0.000 2.385 55 V HA 0.417 4.537 4.120 -0.000 0.000 0.269 55 V C 0.372 176.508 176.094 0.070 0.000 1.043 55 V CA -0.191 62.140 62.300 0.051 0.000 0.906 55 V CB 0.690 32.532 31.823 0.032 0.000 0.995 55 V HN 0.511 nan 8.190 nan 0.000 0.467 56 M N 5.812 125.454 119.600 0.070 0.000 2.393 56 M HA 0.555 5.035 4.480 -0.000 0.000 0.316 56 M C -0.994 175.367 176.300 0.101 0.000 1.087 56 M CA -0.332 55.022 55.300 0.089 0.000 0.937 56 M CB 2.566 35.215 32.600 0.081 0.000 1.668 56 M HN 0.450 nan 8.290 nan 0.000 0.438 57 L N 5.092 126.405 121.223 0.149 0.000 2.316 57 L HA 0.572 4.912 4.340 -0.000 0.000 0.280 57 L C -1.484 175.544 176.870 0.263 0.000 1.006 57 L CA -0.668 54.279 54.840 0.178 0.000 0.836 57 L CB 0.873 43.028 42.059 0.159 0.000 1.221 57 L HN 0.708 nan 8.230 nan 0.000 0.418 58 L N 4.848 126.214 121.223 0.239 0.000 2.257 58 L HA 0.488 4.828 4.340 -0.000 0.000 0.290 58 L C 0.387 177.460 176.870 0.338 0.000 1.044 58 L CA -0.294 54.712 54.840 0.277 0.000 0.810 58 L CB 1.282 43.569 42.059 0.379 0.000 1.193 58 L HN 0.587 nan 8.230 nan 0.000 0.425 59 T N -0.939 113.798 114.554 0.305 0.000 2.907 59 T HA 0.533 4.883 4.350 -0.000 0.000 0.290 59 T C 0.178 174.996 174.700 0.197 0.000 1.066 59 T CA -0.690 61.595 62.100 0.308 0.000 1.012 59 T CB 1.853 70.962 68.868 0.402 0.000 1.184 59 T HN 0.557 nan 8.240 nan 0.000 0.522 60 S N 0.678 116.463 115.700 0.142 0.000 2.617 60 S HA 0.298 4.768 4.470 -0.000 0.000 0.259 60 S C 0.121 174.738 174.600 0.028 0.000 1.301 60 S CA -0.546 57.667 58.200 0.022 0.000 0.984 60 S CB -0.000 63.190 63.200 -0.017 0.000 0.954 60 S HN 0.864 nan 8.310 nan 0.000 0.572 61 D N 0.372 120.741 120.400 -0.051 0.000 2.354 61 D HA 0.423 5.063 4.640 -0.000 0.000 0.238 61 D C 0.481 176.632 176.300 -0.247 0.000 1.250 61 D CA 0.379 54.334 54.000 -0.074 0.000 0.911 61 D CB 0.555 41.308 40.800 -0.079 0.000 1.163 61 D HN 0.861 nan 8.370 nan 0.000 0.456 62 A N 1.671 124.312 122.820 -0.299 0.000 2.406 62 A HA 0.312 4.632 4.320 -0.000 0.000 0.243 62 A C -1.500 175.864 177.584 -0.367 0.000 1.082 62 A CA -0.582 51.075 52.037 -0.634 0.000 0.786 62 A CB -0.038 18.816 19.000 -0.244 0.000 1.029 62 A HN 0.634 nan 8.150 nan 0.000 0.495 63 P HA 0.251 nan 4.420 nan 0.000 0.268 63 P C 0.856 177.865 177.300 -0.486 0.000 1.329 63 P CA 0.900 63.728 63.100 -0.454 0.000 0.899 63 P CB 0.468 32.074 31.700 -0.158 0.000 1.378 64 E N 0.155 120.108 120.200 -0.413 0.000 2.008 64 E HA -0.166 4.184 4.350 -0.000 0.000 0.191 64 E C 0.595 177.135 176.600 -0.099 0.000 0.986 64 E CA 1.254 57.537 56.400 -0.195 0.000 0.807 64 E CB -1.594 28.039 29.700 -0.112 0.000 0.766 64 E HN 0.262 nan 8.360 nan 0.000 0.450 65 Y N -1.028 119.303 120.300 0.052 0.000 4.272 65 Y HA -0.180 4.370 4.550 -0.000 0.000 0.232 65 Y C 0.656 176.604 175.900 0.080 0.000 1.149 65 Y CA 0.687 58.834 58.100 0.079 0.000 1.961 65 Y CB -2.558 35.936 38.460 0.056 0.000 1.611 65 Y HN 0.393 nan 8.280 nan 0.000 0.682 66 K N 2.501 122.995 120.400 0.157 0.000 2.366 66 K HA 0.129 4.448 4.320 -0.000 0.000 0.279 66 K C -2.297 174.413 176.600 0.183 0.000 1.098 66 K CA -1.146 55.223 56.287 0.137 0.000 1.087 66 K CB 0.423 32.980 32.500 0.095 0.000 0.901 66 K HN -0.042 nan 8.250 nan 0.000 0.463 67 P HA -0.128 nan 4.420 nan 0.000 0.261 67 P C -0.858 176.590 177.300 0.247 0.000 1.173 67 P CA 0.123 63.336 63.100 0.187 0.000 0.760 67 P CB 0.407 32.175 31.700 0.115 0.000 0.783 68 W N 4.848 126.184 121.300 0.060 0.000 3.517 68 W HA 0.532 5.192 4.660 -0.000 0.000 0.234 68 W C -0.324 176.217 176.519 0.037 0.000 0.972 68 W CA 1.099 58.470 57.345 0.043 0.000 2.002 68 W CB 0.185 29.671 29.460 0.042 0.000 1.018 68 W HN 0.392 nan 8.180 nan 0.000 0.712 69 A N 0.706 123.551 122.820 0.041 0.000 2.566 69 A HA 0.676 4.996 4.320 -0.000 0.000 0.292 69 A C -2.224 175.360 177.584 -0.001 0.000 1.112 69 A CA -0.582 51.357 52.037 -0.164 0.000 0.707 69 A CB 1.322 20.079 19.000 -0.404 0.000 1.302 69 A HN 0.360 nan 8.150 nan 0.000 0.409 70 L N 0.750 121.948 121.223 -0.040 0.000 2.385 70 L HA 0.815 5.155 4.340 -0.000 0.000 0.273 70 L C -1.579 175.288 176.870 -0.006 0.000 0.990 70 L CA -0.364 54.478 54.840 0.004 0.000 0.821 70 L CB 2.121 44.177 42.059 -0.005 0.000 1.279 70 L HN 0.504 nan 8.230 nan 0.000 0.412 71 V N 5.974 125.901 119.914 0.022 0.000 2.531 71 V HA 0.546 4.665 4.120 -0.000 0.000 0.301 71 V C -0.323 175.787 176.094 0.026 0.000 1.034 71 V CA -0.511 61.801 62.300 0.020 0.000 0.865 71 V CB 1.697 33.543 31.823 0.039 0.000 0.995 71 V HN 0.579 nan 8.190 nan 0.000 0.424 72 I N 4.204 124.784 120.570 0.016 0.000 2.404 72 I HA 0.561 4.731 4.170 -0.000 0.000 0.293 72 I C -0.300 175.830 176.117 0.021 0.000 0.992 72 I CA -0.338 60.972 61.300 0.018 0.000 1.149 72 I CB 1.800 39.804 38.000 0.006 0.000 1.315 72 I HN 0.737 nan 8.210 nan 0.000 0.446 73 Q N 4.859 124.678 119.800 0.031 0.000 2.347 73 Q HA 0.389 4.729 4.340 -0.000 0.000 0.271 73 Q C -1.507 174.516 176.000 0.037 0.000 1.064 73 Q CA -0.687 55.137 55.803 0.035 0.000 0.800 73 Q CB 2.906 31.671 28.738 0.045 0.000 1.304 73 Q HN 0.811 nan 8.270 nan 0.000 0.438 74 D N 0.555 120.974 120.400 0.031 0.000 2.437 74 D HA 0.269 4.909 4.640 -0.000 0.000 0.259 74 D C 0.583 176.908 176.300 0.041 0.000 1.118 74 D CA -0.486 53.531 54.000 0.029 0.000 1.017 74 D CB 1.009 41.819 40.800 0.017 0.000 1.120 74 D HN 0.447 nan 8.370 nan 0.000 0.541 75 S N -0.074 115.650 115.700 0.041 0.000 2.409 75 S HA -0.280 4.190 4.470 -0.000 0.000 0.237 75 S C 1.024 175.648 174.600 0.041 0.000 1.060 75 S CA 1.494 59.724 58.200 0.050 0.000 1.052 75 S CB -0.895 62.329 63.200 0.039 0.000 0.871 75 S HN 0.698 nan 8.310 nan 0.000 0.465 76 N N 0.498 119.216 118.700 0.029 0.000 2.279 76 N HA 0.313 5.053 4.740 -0.000 0.000 0.226 76 N C 0.864 176.387 175.510 0.023 0.000 1.126 76 N CA 0.489 53.553 53.050 0.024 0.000 0.846 76 N CB 0.717 39.215 38.487 0.017 0.000 1.050 76 N HN 0.501 nan 8.380 nan 0.000 0.502 77 G N 0.974 109.790 108.800 0.028 0.000 2.143 77 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.249 77 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.249 77 G C -0.154 174.759 174.900 0.022 0.000 0.981 77 G CA -0.020 45.096 45.100 0.026 0.000 0.665 77 G HN 0.433 nan 8.290 nan 0.000 0.528 78 E N 0.835 121.047 120.200 0.020 0.000 2.313 78 E HA 0.500 4.850 4.350 -0.000 0.000 0.276 78 E C 0.099 176.709 176.600 0.017 0.000 1.031 78 E CA -0.482 55.928 56.400 0.016 0.000 0.857 78 E CB 0.369 30.076 29.700 0.012 0.000 1.040 78 E HN 0.265 nan 8.360 nan 0.000 0.408 79 N N 3.259 121.967 118.700 0.015 0.000 2.408 79 N HA 0.242 4.982 4.740 -0.000 0.000 0.280 79 N C -1.011 174.503 175.510 0.006 0.000 1.002 79 N CA -0.543 52.516 53.050 0.014 0.000 0.907 79 N CB 1.354 39.852 38.487 0.018 0.000 1.161 79 N HN 0.201 nan 8.380 nan 0.000 0.488 80 K N 2.381 122.783 120.400 0.004 0.000 2.354 80 K HA 0.464 4.784 4.320 -0.000 0.000 0.257 80 K C -0.291 176.302 176.600 -0.012 0.000 1.062 80 K CA -0.195 56.088 56.287 -0.005 0.000 0.971 80 K CB 0.541 33.038 32.500 -0.005 0.000 1.305 80 K HN 0.463 nan 8.250 nan 0.000 0.449 81 I N 2.291 122.848 120.570 -0.023 0.000 2.488 81 I HA 0.384 4.554 4.170 -0.000 0.000 0.299 81 I C 0.097 176.176 176.117 -0.064 0.000 0.984 81 I CA -0.766 60.508 61.300 -0.043 0.000 1.250 81 I CB 1.210 39.180 38.000 -0.050 0.000 1.389 81 I HN 0.258 nan 8.210 nan 0.000 0.488 82 K N 6.050 126.395 120.400 -0.092 0.000 2.565 82 K HA 0.401 4.720 4.320 -0.000 0.000 0.251 82 K C -1.453 175.043 176.600 -0.173 0.000 0.956 82 K CA -0.699 55.524 56.287 -0.107 0.000 0.809 82 K CB 2.030 34.488 32.500 -0.071 0.000 1.267 82 K HN 0.443 nan 8.250 nan 0.000 0.438 83 M N 4.699 124.174 119.600 -0.209 0.000 2.249 83 M HA 0.414 4.894 4.480 -0.000 0.000 0.351 83 M C 0.372 176.551 176.300 -0.202 0.000 1.180 83 M CA -0.454 54.659 55.300 -0.312 0.000 1.127 83 M CB 0.133 32.539 32.600 -0.323 0.000 1.546 83 M HN 0.432 nan 8.290 nan 0.000 0.461 84 L N 0.000 121.103 121.223 -0.200 0.000 2.949 84 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 84 L CA 0.000 54.787 54.840 -0.088 0.000 0.813 84 L CB 0.000 42.038 42.059 -0.034 0.000 0.961 84 L HN 0.000 nan 8.230 nan 0.000 0.502