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 2vlg_1_A DATA FIRST_RESID 15 DATA SEQUENCE TDIHAVLASN GRIIYISANS KLHLGYLQGE MIGSFLKTFL HEEDQFLVES DATA SEQUENCE YFYNEHHLMP CTFRFIKKDH TIVWVEAAVE IVXXXXXXXE REIILKMKVL 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 15 T HA 0.000 nan 4.350 nan 0.000 0.228 15 T C 0.000 174.631 174.700 -0.115 0.000 1.109 15 T CA 0.000 62.115 62.100 0.026 0.000 1.349 15 T CB 0.000 68.867 68.868 -0.001 0.000 0.612 16 D N 1.776 122.100 120.400 -0.127 0.000 2.350 16 D HA 0.424 5.066 4.640 0.003 0.000 0.249 16 D C 0.094 176.169 176.300 -0.376 0.000 1.119 16 D CA 0.037 53.871 54.000 -0.277 0.000 0.886 16 D CB 1.138 41.743 40.800 -0.326 0.000 1.195 16 D HN 0.538 nan 8.370 nan 0.000 0.437 17 I N 3.033 123.383 120.570 -0.367 0.000 2.365 17 I HA 0.097 4.268 4.170 0.003 0.000 0.291 17 I C 0.500 176.385 176.117 -0.386 0.000 1.004 17 I CA -0.485 60.647 61.300 -0.280 0.000 1.311 17 I CB 0.842 38.726 38.000 -0.194 0.000 1.401 17 I HN 0.135 nan 8.210 nan 0.000 0.491 18 H N 5.057 124.136 119.070 0.015 0.000 2.457 18 H HA 0.794 5.351 4.556 0.002 0.000 0.335 18 H C -0.571 174.790 175.328 0.056 0.000 1.115 18 H CA -0.737 55.351 56.048 0.067 0.000 1.219 18 H CB 1.972 31.819 29.762 0.141 0.000 1.471 18 H HN 0.696 nan 8.280 nan 0.000 0.491 19 A N 2.408 125.327 122.820 0.166 0.000 2.539 19 A HA 0.605 4.926 4.320 0.003 0.000 0.296 19 A C -1.172 176.489 177.584 0.128 0.000 1.073 19 A CA -0.602 51.493 52.037 0.097 0.000 0.700 19 A CB 1.636 20.624 19.000 -0.019 0.000 1.296 19 A HN 0.386 nan 8.150 nan 0.000 0.405 20 V N 1.803 121.799 119.914 0.137 0.000 2.588 20 V HA 0.566 4.687 4.120 0.003 0.000 0.304 20 V C -0.623 175.488 176.094 0.028 0.000 1.042 20 V CA -0.314 62.038 62.300 0.086 0.000 0.877 20 V CB 1.407 33.300 31.823 0.117 0.000 0.996 20 V HN 0.757 nan 8.190 nan 0.000 0.425 21 L N 3.363 124.577 121.223 -0.014 0.000 2.362 21 L HA 0.868 5.209 4.340 0.003 0.000 0.271 21 L C 0.480 177.352 176.870 0.004 0.000 1.002 21 L CA -0.707 54.118 54.840 -0.024 0.000 0.818 21 L CB 1.960 43.976 42.059 -0.071 0.000 1.298 21 L HN 0.734 nan 8.230 nan 0.000 0.420 22 A N 0.932 123.759 122.820 0.011 0.000 2.280 22 A HA 0.337 4.659 4.320 0.003 0.000 0.268 22 A C 1.184 178.808 177.584 0.066 0.000 1.111 22 A CA 0.264 52.320 52.037 0.031 0.000 0.814 22 A CB 0.406 19.418 19.000 0.020 0.000 1.093 22 A HN 0.894 nan 8.150 nan 0.000 0.498 23 S N 0.146 115.893 115.700 0.078 0.000 2.474 23 S HA -0.151 4.321 4.470 0.003 0.000 0.235 23 S C 1.046 175.730 174.600 0.140 0.000 0.997 23 S CA 1.127 59.392 58.200 0.109 0.000 0.949 23 S CB -0.484 62.776 63.200 0.100 0.000 0.766 23 S HN 0.891 nan 8.310 nan 0.000 0.517 24 N N 1.222 120.013 118.700 0.152 0.000 2.336 24 N HA 0.210 4.952 4.740 0.003 0.000 0.189 24 N C 1.196 176.898 175.510 0.320 0.000 1.113 24 N CA 0.729 53.904 53.050 0.208 0.000 0.858 24 N CB -0.287 38.349 38.487 0.248 0.000 0.970 24 N HN 0.597 nan 8.380 nan 0.000 0.471 25 G N 0.343 109.291 108.800 0.247 0.000 2.176 25 G HA2 -0.308 3.654 3.960 0.003 0.000 0.232 25 G HA3 -0.308 3.654 3.960 0.003 0.000 0.232 25 G C 0.006 175.028 174.900 0.203 0.000 0.986 25 G CA 0.016 45.271 45.100 0.258 0.000 0.643 25 G HN 0.648 nan 8.290 nan 0.000 0.522 26 R N 0.720 121.224 120.500 0.007 0.000 2.522 26 R HA 0.410 4.752 4.340 0.003 0.000 0.284 26 R C 0.378 176.597 176.300 -0.134 0.000 1.032 26 R CA -0.306 55.586 56.100 -0.347 0.000 1.049 26 R CB 0.014 30.060 30.300 -0.423 0.000 0.956 26 R HN 0.279 nan 8.270 nan 0.000 0.422 27 I N 6.908 127.404 120.570 -0.123 0.000 2.363 27 I HA -0.031 4.140 4.170 0.003 0.000 0.292 27 I C 1.269 177.357 176.117 -0.050 0.000 1.075 27 I CA 0.046 61.312 61.300 -0.056 0.000 1.333 27 I CB 0.873 38.849 38.000 -0.040 0.000 1.415 27 I HN 0.758 nan 8.210 nan 0.000 0.502 28 I N 6.425 126.992 120.570 -0.006 0.000 2.480 28 I HA -0.093 4.079 4.170 0.003 0.000 0.251 28 I C 0.137 176.327 176.117 0.121 0.000 1.124 28 I CA 0.834 62.155 61.300 0.035 0.000 1.444 28 I CB 0.145 38.170 38.000 0.042 0.000 1.098 28 I HN 0.509 nan 8.210 nan 0.000 0.428 29 Y N -0.014 120.264 120.300 -0.035 0.000 2.558 29 Y HA 0.640 5.192 4.550 0.003 0.000 0.333 29 Y C -1.643 174.244 175.900 -0.022 0.000 1.125 29 Y CA -1.416 56.669 58.100 -0.025 0.000 1.039 29 Y CB 1.674 40.126 38.460 -0.015 0.000 1.331 29 Y HN -0.138 nan 8.280 nan 0.000 0.456 30 I N 4.120 124.154 120.570 -0.893 0.000 2.752 30 I HA 0.501 4.672 4.170 0.003 0.000 0.295 30 I C -0.810 174.758 176.117 -0.914 0.000 1.219 30 I CA -0.537 60.365 61.300 -0.663 0.000 1.030 30 I CB 2.065 39.870 38.000 -0.326 0.000 1.259 30 I HN 0.820 nan 8.210 nan 0.000 0.423 31 S N 4.930 120.341 115.700 -0.482 0.000 2.608 31 S HA 0.391 4.862 4.470 0.003 0.000 0.261 31 S C 1.100 175.608 174.600 -0.154 0.000 1.314 31 S CA 0.007 58.070 58.200 -0.229 0.000 0.992 31 S CB 1.462 64.722 63.200 0.101 0.000 0.935 31 S HN 0.795 nan 8.310 nan 0.000 0.564 32 A N 1.192 123.977 122.820 -0.057 0.000 2.119 32 A HA -0.051 4.271 4.320 0.003 0.000 0.217 32 A C 1.758 179.311 177.584 -0.052 0.000 1.153 32 A CA 1.061 53.066 52.037 -0.053 0.000 0.692 32 A CB -1.085 17.905 19.000 -0.016 0.000 0.799 32 A HN 0.918 nan 8.150 nan 0.000 0.458 33 N N 0.786 119.468 118.700 -0.030 0.000 2.515 33 N HA -0.100 4.642 4.740 0.003 0.000 0.191 33 N C 1.210 176.698 175.510 -0.037 0.000 1.182 33 N CA 1.246 54.272 53.050 -0.039 0.000 0.879 33 N CB -0.939 37.568 38.487 0.033 0.000 0.984 33 N HN 0.445 nan 8.380 nan 0.000 0.453 34 S N 0.220 115.881 115.700 -0.065 0.000 2.383 34 S HA -0.239 4.233 4.470 0.003 0.000 0.229 34 S C 1.846 176.402 174.600 -0.074 0.000 1.030 34 S CA 1.067 59.214 58.200 -0.089 0.000 1.002 34 S CB -0.323 62.802 63.200 -0.124 0.000 0.829 34 S HN 0.270 nan 8.310 nan 0.000 0.467 35 K N 1.554 121.909 120.400 -0.076 0.000 2.002 35 K HA 0.015 4.336 4.320 0.003 0.000 0.209 35 K C 2.058 178.581 176.600 -0.128 0.000 1.048 35 K CA 1.430 57.670 56.287 -0.078 0.000 0.930 35 K CB -1.149 31.310 32.500 -0.067 0.000 0.714 35 K HN 0.347 nan 8.250 nan 0.000 0.438 36 L N 0.802 121.906 121.223 -0.197 0.000 1.997 36 L HA -0.238 4.104 4.340 0.003 0.000 0.216 36 L C 2.098 178.769 176.870 -0.332 0.000 1.074 36 L CA 2.125 56.773 54.840 -0.320 0.000 0.763 36 L CB -0.818 40.931 42.059 -0.517 0.000 0.890 36 L HN 0.439 nan 8.230 nan 0.000 0.434 37 H N -1.429 117.576 119.070 -0.109 0.000 2.486 37 H HA 0.216 4.773 4.556 0.003 0.000 0.287 37 H C 1.875 177.108 175.328 -0.159 0.000 1.010 37 H CA 1.472 57.441 56.048 -0.132 0.000 1.324 37 H CB 0.341 30.002 29.762 -0.167 0.000 1.446 37 H HN 0.380 nan 8.280 nan 0.000 0.537 38 L N -1.560 119.623 121.223 -0.067 0.000 2.920 38 L HA 0.309 4.650 4.340 0.003 0.000 0.257 38 L C 1.480 178.351 176.870 0.002 0.000 1.150 38 L CA 0.509 55.291 54.840 -0.097 0.000 0.959 38 L CB 0.988 42.838 42.059 -0.349 0.000 1.321 38 L HN 0.318 nan 8.230 nan 0.000 0.555 39 G N -0.223 108.522 108.800 -0.091 0.000 2.199 39 G HA2 -0.310 3.652 3.960 0.003 0.000 0.254 39 G HA3 -0.310 3.652 3.960 0.003 0.000 0.254 39 G C -0.140 174.573 174.900 -0.311 0.000 0.982 39 G CA -0.140 44.828 45.100 -0.221 0.000 0.632 39 G HN 0.246 nan 8.290 nan 0.000 0.529 40 Y N 0.347 120.629 120.300 -0.030 0.000 2.377 40 Y HA 0.686 5.237 4.550 0.003 0.000 0.339 40 Y C 1.117 176.973 175.900 -0.073 0.000 1.011 40 Y CA -1.087 56.992 58.100 -0.035 0.000 1.093 40 Y CB 1.166 39.595 38.460 -0.052 0.000 1.201 40 Y HN 0.145 nan 8.280 nan 0.000 0.455 41 L N 2.763 124.053 121.223 0.112 0.000 2.473 41 L HA 0.053 4.395 4.340 0.003 0.000 0.268 41 L C 1.337 178.210 176.870 0.004 0.000 1.215 41 L CA 0.035 54.895 54.840 0.033 0.000 0.823 41 L CB 0.531 42.607 42.059 0.028 0.000 1.099 41 L HN 0.751 nan 8.230 nan 0.000 0.483 42 Q N 1.693 121.465 119.800 -0.048 0.000 2.135 42 Q HA -0.149 4.193 4.340 0.003 0.000 0.204 42 Q C 1.963 177.920 176.000 -0.072 0.000 0.981 42 Q CA 1.528 57.269 55.803 -0.103 0.000 0.856 42 Q CB -0.330 28.328 28.738 -0.134 0.000 0.902 42 Q HN 1.006 nan 8.270 nan 0.000 0.425 43 G N 0.947 109.731 108.800 -0.027 0.000 2.471 43 G HA2 -0.228 3.734 3.960 0.003 0.000 0.219 43 G HA3 -0.228 3.734 3.960 0.003 0.000 0.219 43 G C 1.029 175.937 174.900 0.013 0.000 1.125 43 G CA 0.401 45.498 45.100 -0.006 0.000 0.775 43 G HN 0.328 nan 8.290 nan 0.000 0.548 44 E N -0.640 119.580 120.200 0.034 0.000 2.371 44 E HA 0.128 4.479 4.350 0.003 0.000 0.194 44 E C 2.275 178.887 176.600 0.020 0.000 1.012 44 E CA 0.335 56.783 56.400 0.081 0.000 0.860 44 E CB 0.046 29.878 29.700 0.219 0.000 0.811 44 E HN 0.466 nan 8.360 nan 0.000 0.502 45 M N 0.006 119.550 119.600 -0.093 0.000 2.691 45 M HA 0.167 4.648 4.480 0.003 0.000 0.261 45 M C 0.758 177.017 176.300 -0.068 0.000 1.227 45 M CA 0.066 55.250 55.300 -0.193 0.000 1.197 45 M CB 0.541 32.862 32.600 -0.464 0.000 1.294 45 M HN -0.070 nan 8.290 nan 0.000 0.508 46 I N 1.454 121.978 120.570 -0.078 0.000 2.683 46 I HA -0.049 4.122 4.170 0.003 0.000 0.286 46 I C 1.325 177.417 176.117 -0.041 0.000 1.175 46 I CA 1.005 62.270 61.300 -0.058 0.000 1.429 46 I CB 0.309 38.281 38.000 -0.047 0.000 1.371 46 I HN 0.682 nan 8.210 nan 0.000 0.569 47 G N 3.620 112.378 108.800 -0.069 0.000 2.217 47 G HA2 -0.248 3.714 3.960 0.003 0.000 0.246 47 G HA3 -0.248 3.714 3.960 0.003 0.000 0.246 47 G C 0.372 175.179 174.900 -0.156 0.000 0.990 47 G CA 0.151 45.188 45.100 -0.105 0.000 0.627 47 G HN 0.560 nan 8.290 nan 0.000 0.522 48 S N -0.249 115.402 115.700 -0.082 0.000 2.713 48 S HA 0.785 5.257 4.470 0.003 0.000 0.283 48 S C -0.257 174.263 174.600 -0.133 0.000 1.161 48 S CA -0.500 57.664 58.200 -0.060 0.000 0.999 48 S CB 0.807 64.094 63.200 0.145 0.000 1.039 48 S HN 0.260 nan 8.310 nan 0.000 0.548 49 F N 1.337 121.296 119.950 0.014 0.000 2.384 49 F HA 0.293 4.821 4.527 0.002 0.000 0.338 49 F C 1.104 176.941 175.800 0.061 0.000 1.103 49 F CA -0.524 57.480 58.000 0.006 0.000 1.157 49 F CB 0.715 39.681 39.000 -0.057 0.000 1.167 49 F HN 0.407 nan 8.300 nan 0.000 0.529 50 L N 3.799 125.183 121.223 0.267 0.000 2.127 50 L HA -0.200 4.142 4.340 0.003 0.000 0.211 50 L C 2.380 179.343 176.870 0.155 0.000 1.089 50 L CA 1.796 56.790 54.840 0.257 0.000 0.757 50 L CB -0.795 41.341 42.059 0.128 0.000 0.899 50 L HN 0.698 nan 8.230 nan 0.000 0.434 51 K N -2.333 118.108 120.400 0.068 0.000 2.281 51 K HA -0.161 4.161 4.320 0.003 0.000 0.203 51 K C 1.617 178.122 176.600 -0.157 0.000 1.046 51 K CA 1.777 58.028 56.287 -0.061 0.000 0.938 51 K CB -0.982 31.452 32.500 -0.110 0.000 0.737 51 K HN 0.264 nan 8.250 nan 0.000 0.458 52 T N 0.706 115.110 114.554 -0.249 0.000 2.915 52 T HA -0.043 4.308 4.350 0.003 0.000 0.269 52 T C 0.795 175.064 174.700 -0.717 0.000 1.071 52 T CA 1.111 62.895 62.100 -0.527 0.000 1.132 52 T CB -0.172 68.267 68.868 -0.715 0.000 0.878 52 T HN 0.285 nan 8.240 nan 0.000 0.479 53 F N 0.262 120.037 119.950 -0.291 0.000 2.695 53 F HA 0.417 4.945 4.527 0.001 0.000 0.303 53 F C 0.611 176.004 175.800 -0.678 0.000 1.091 53 F CA -0.410 57.236 58.000 -0.590 0.000 1.300 53 F CB -0.134 38.336 39.000 -0.884 0.000 1.071 53 F HN -0.003 nan 8.300 nan 0.000 0.578 54 L N -0.050 121.036 121.223 -0.229 0.000 2.379 54 L HA 0.227 4.568 4.340 0.003 0.000 0.269 54 L C 0.792 177.630 176.870 -0.053 0.000 1.084 54 L CA -0.846 53.938 54.840 -0.094 0.000 0.802 54 L CB 0.385 42.416 42.059 -0.046 0.000 1.175 54 L HN 0.050 nan 8.230 nan 0.000 0.448 55 H N 2.540 121.577 119.070 -0.056 0.000 3.064 55 H HA -0.081 4.477 4.556 0.003 0.000 0.329 55 H C 0.796 176.105 175.328 -0.032 0.000 1.020 55 H CA 0.649 56.663 56.048 -0.055 0.000 1.402 55 H CB 0.983 30.695 29.762 -0.083 0.000 1.379 55 H HN 0.780 nan 8.280 nan 0.000 0.594 56 E N 2.973 123.013 120.200 -0.266 0.000 2.209 56 E HA -0.205 4.147 4.350 0.003 0.000 0.196 56 E C 0.970 177.647 176.600 0.128 0.000 0.993 56 E CA 1.438 57.796 56.400 -0.070 0.000 0.819 56 E CB -0.049 29.575 29.700 -0.127 0.000 0.745 56 E HN 0.723 nan 8.360 nan 0.000 0.477 57 E N 0.445 120.857 120.200 0.353 0.000 2.427 57 E HA -0.080 4.272 4.350 0.003 0.000 0.196 57 E C 0.570 177.304 176.600 0.223 0.000 1.028 57 E CA 0.556 57.123 56.400 0.278 0.000 0.864 57 E CB 0.195 30.048 29.700 0.256 0.000 0.813 57 E HN 0.291 nan 8.360 nan 0.000 0.514 58 D N 0.061 120.589 120.400 0.213 0.000 2.363 58 D HA 0.020 4.662 4.640 0.003 0.000 0.214 58 D C 1.227 177.599 176.300 0.120 0.000 1.093 58 D CA 0.183 54.283 54.000 0.167 0.000 0.837 58 D CB 0.354 41.256 40.800 0.171 0.000 0.948 58 D HN 0.169 nan 8.370 nan 0.000 0.507 59 Q N -0.627 119.247 119.800 0.122 0.000 2.083 59 Q HA -0.052 4.289 4.340 0.003 0.000 0.198 59 Q C 1.496 177.495 176.000 -0.002 0.000 0.969 59 Q CA 0.927 56.739 55.803 0.015 0.000 0.838 59 Q CB 0.021 28.728 28.738 -0.053 0.000 0.900 59 Q HN 0.289 nan 8.270 nan 0.000 0.436 60 F N 0.650 120.611 119.950 0.017 0.000 2.075 60 F HA -0.239 4.289 4.527 0.002 0.000 0.297 60 F C 2.241 178.072 175.800 0.052 0.000 1.113 60 F CA 0.936 58.951 58.000 0.026 0.000 1.218 60 F CB -0.462 38.553 39.000 0.025 0.000 0.984 60 F HN 0.089 nan 8.300 nan 0.000 0.472 61 L N 0.086 121.465 121.223 0.259 0.000 1.990 61 L HA -0.227 4.114 4.340 0.003 0.000 0.213 61 L C 2.125 179.087 176.870 0.154 0.000 1.072 61 L CA 1.724 56.678 54.840 0.191 0.000 0.755 61 L CB -0.790 41.374 42.059 0.176 0.000 0.889 61 L HN -0.009 nan 8.230 nan 0.000 0.432 62 V N -0.233 119.727 119.914 0.077 0.000 2.323 62 V HA -0.262 3.860 4.120 0.003 0.000 0.244 62 V C 2.565 178.773 176.094 0.190 0.000 1.041 62 V CA 1.933 64.257 62.300 0.041 0.000 1.025 62 V CB -0.778 30.927 31.823 -0.196 0.000 0.656 62 V HN 0.641 nan 8.190 nan 0.000 0.451 63 E N 0.055 120.325 120.200 0.117 0.000 2.085 63 E HA -0.265 4.087 4.350 0.003 0.000 0.194 63 E C 2.395 179.115 176.600 0.201 0.000 0.994 63 E CA 1.659 58.139 56.400 0.134 0.000 0.801 63 E CB -0.194 29.497 29.700 -0.014 0.000 0.743 63 E HN 0.504 nan 8.360 nan 0.000 0.453 64 S N -0.975 114.832 115.700 0.178 0.000 2.368 64 S HA -0.183 4.288 4.470 0.003 0.000 0.224 64 S C 1.744 176.482 174.600 0.230 0.000 1.029 64 S CA 1.114 59.432 58.200 0.196 0.000 0.988 64 S CB -0.502 62.805 63.200 0.178 0.000 0.838 64 S HN 0.535 nan 8.310 nan 0.000 0.462 65 Y N 0.756 121.094 120.300 0.064 0.000 2.114 65 Y HA -0.167 4.384 4.550 0.003 0.000 0.282 65 Y C 1.597 177.484 175.900 -0.023 0.000 1.165 65 Y CA 2.076 60.145 58.100 -0.051 0.000 1.148 65 Y CB -0.412 37.860 38.460 -0.313 0.000 0.972 65 Y HN 0.350 nan 8.280 nan 0.000 0.504 66 F N -2.221 117.933 119.950 0.341 0.000 2.743 66 F HA -0.017 4.512 4.527 0.003 0.000 0.297 66 F C 1.928 177.839 175.800 0.185 0.000 1.131 66 F CA 0.397 58.544 58.000 0.245 0.000 1.426 66 F CB -0.846 38.287 39.000 0.223 0.000 1.116 66 F HN 0.142 nan 8.300 nan 0.000 0.583 67 Y N 0.778 121.201 120.300 0.205 0.000 2.220 67 Y HA -0.002 4.550 4.550 0.002 0.000 0.291 67 Y C 1.090 177.020 175.900 0.048 0.000 1.129 67 Y CA 0.762 58.930 58.100 0.114 0.000 1.161 67 Y CB -0.374 38.132 38.460 0.078 0.000 0.997 67 Y HN -0.212 nan 8.280 nan 0.000 0.522 68 N N 1.911 120.595 118.700 -0.027 0.000 2.479 68 N HA -0.067 4.674 4.740 0.003 0.000 0.257 68 N C 0.899 176.179 175.510 -0.384 0.000 1.232 68 N CA 0.357 53.277 53.050 -0.217 0.000 0.920 68 N CB 0.755 39.140 38.487 -0.170 0.000 1.105 68 N HN 0.409 nan 8.380 nan 0.000 0.444 69 E N 0.555 120.512 120.200 -0.405 0.000 2.122 69 E HA -0.028 4.324 4.350 0.003 0.000 0.190 69 E C -0.076 176.136 176.600 -0.647 0.000 0.977 69 E CA 0.958 57.084 56.400 -0.456 0.000 0.820 69 E CB 0.071 29.492 29.700 -0.466 0.000 0.770 69 E HN 0.507 nan 8.360 nan 0.000 0.462 70 H N 0.461 119.217 119.070 -0.524 0.000 2.489 70 H HA 0.380 4.937 4.556 0.003 0.000 0.322 70 H C -0.358 174.567 175.328 -0.671 0.000 1.091 70 H CA 0.035 55.833 56.048 -0.416 0.000 1.291 70 H CB 0.738 30.361 29.762 -0.231 0.000 1.436 70 H HN 0.089 nan 8.280 nan 0.000 0.480 71 H N 1.142 120.207 119.070 -0.009 0.000 2.928 71 H HA 0.169 4.727 4.556 0.003 0.000 0.371 71 H C -0.103 175.247 175.328 0.037 0.000 1.186 71 H CA -0.624 55.397 56.048 -0.045 0.000 1.134 71 H CB 2.527 32.226 29.762 -0.105 0.000 1.824 71 H HN 0.382 nan 8.280 nan 0.000 0.554 72 L N -0.184 121.159 121.223 0.200 0.000 2.692 72 L HA 0.419 4.760 4.340 0.003 0.000 0.175 72 L C -0.430 176.535 176.870 0.159 0.000 1.112 72 L CA 0.547 55.476 54.840 0.148 0.000 0.908 72 L CB 0.448 42.565 42.059 0.097 0.000 1.672 72 L HN 0.538 nan 8.230 nan 0.000 0.500 73 M N 2.861 122.563 119.600 0.171 0.000 2.241 73 M HA 0.304 4.785 4.480 0.003 0.000 0.335 73 M C -1.945 174.480 176.300 0.208 0.000 1.122 73 M CA -1.691 53.700 55.300 0.152 0.000 1.164 73 M CB 0.261 32.938 32.600 0.129 0.000 1.459 73 M HN 0.089 nan 8.290 nan 0.000 0.461 74 P HA 0.047 nan 4.420 nan 0.000 0.272 74 P C -0.970 176.247 177.300 -0.138 0.000 1.254 74 P CA -0.529 62.592 63.100 0.036 0.000 0.795 74 P CB 0.472 32.177 31.700 0.007 0.000 1.022 75 C N 0.531 119.563 119.300 -0.447 0.000 2.303 75 C HA 0.489 4.951 4.460 0.003 0.000 0.326 75 C C -0.020 174.955 174.990 -0.025 0.000 1.285 75 C CA 0.128 58.828 59.018 -0.530 0.000 1.675 75 C CB -0.561 26.542 27.740 -1.061 0.000 2.289 75 C HN 0.533 nan 8.230 nan 0.000 0.512 76 T N 6.836 121.447 114.554 0.094 0.000 2.758 76 T HA 0.718 5.069 4.350 0.003 0.000 0.285 76 T C -0.693 174.247 174.700 0.399 0.000 0.981 76 T CA -0.031 62.163 62.100 0.157 0.000 0.965 76 T CB 0.489 69.423 68.868 0.109 0.000 0.927 76 T HN 0.676 nan 8.240 nan 0.000 0.448 77 F N -0.049 120.077 119.950 0.294 0.000 2.741 77 F HA 0.721 5.249 4.527 0.002 0.000 0.313 77 F C -0.960 174.805 175.800 -0.058 0.000 1.153 77 F CA -1.750 56.346 58.000 0.160 0.000 0.931 77 F CB 1.260 40.326 39.000 0.110 0.000 1.335 77 F HN 0.194 nan 8.300 nan 0.000 0.460 78 R N 1.262 121.675 120.500 -0.145 0.000 2.312 78 R HA 0.530 4.872 4.340 0.003 0.000 0.311 78 R C -1.722 174.680 176.300 0.169 0.000 1.004 78 R CA -0.580 55.292 56.100 -0.381 0.000 0.902 78 R CB 1.442 31.321 30.300 -0.702 0.000 1.073 78 R HN 0.684 nan 8.270 nan 0.000 0.457 79 F N 3.596 123.548 119.950 0.003 0.000 2.450 79 F HA 0.410 4.938 4.527 0.001 0.000 0.332 79 F C -0.343 175.531 175.800 0.122 0.000 1.093 79 F CA -1.093 57.006 58.000 0.164 0.000 1.003 79 F CB 0.991 40.072 39.000 0.135 0.000 1.151 79 F HN 0.270 nan 8.300 nan 0.000 0.474 80 I N 6.082 126.624 120.570 -0.048 0.000 2.301 80 I HA 0.213 4.385 4.170 0.003 0.000 0.292 80 I C 0.223 176.542 176.117 0.336 0.000 1.046 80 I CA -0.568 60.808 61.300 0.126 0.000 1.282 80 I CB 0.685 38.714 38.000 0.047 0.000 1.409 80 I HN 0.592 nan 8.210 nan 0.000 0.484 81 K N 4.572 125.192 120.400 0.367 0.000 2.187 81 K HA 0.049 4.371 4.320 0.003 0.000 0.247 81 K C 1.190 177.810 176.600 0.035 0.000 1.019 81 K CA -0.400 56.068 56.287 0.301 0.000 0.893 81 K CB 1.161 33.731 32.500 0.117 0.000 1.025 81 K HN 0.394 nan 8.250 nan 0.000 0.500 82 K N 1.243 121.378 120.400 -0.442 0.000 2.152 82 K HA -0.184 4.138 4.320 0.003 0.000 0.206 82 K C 0.957 177.236 176.600 -0.536 0.000 1.048 82 K CA 2.098 57.968 56.287 -0.695 0.000 0.933 82 K CB -0.031 31.859 32.500 -1.018 0.000 0.721 82 K HN 0.596 nan 8.250 nan 0.000 0.447 83 D N -1.090 119.088 120.400 -0.370 0.000 2.324 83 D HA -0.085 4.556 4.640 0.003 0.000 0.235 83 D C -0.620 175.529 176.300 -0.252 0.000 1.095 83 D CA 0.269 54.063 54.000 -0.343 0.000 0.871 83 D CB -0.581 40.132 40.800 -0.145 0.000 0.906 83 D HN 0.455 nan 8.370 nan 0.000 0.522 84 H N -1.720 117.367 119.070 0.028 0.000 2.969 84 H HA -0.141 4.416 4.556 0.001 0.000 0.269 84 H C -0.239 175.115 175.328 0.042 0.000 1.230 84 H CA 0.816 56.886 56.048 0.037 0.000 1.123 84 H CB -2.444 27.331 29.762 0.021 0.000 1.289 84 H HN 0.471 nan 8.280 nan 0.000 0.364 85 T N -1.956 112.667 114.554 0.116 0.000 2.924 85 T HA 0.701 5.053 4.350 0.003 0.000 0.291 85 T C 0.308 175.073 174.700 0.108 0.000 1.045 85 T CA -1.071 61.090 62.100 0.102 0.000 1.015 85 T CB 2.443 71.357 68.868 0.076 0.000 1.103 85 T HN 0.233 nan 8.240 nan 0.000 0.496 86 I N 1.572 122.196 120.570 0.091 0.000 2.519 86 I HA 0.490 4.661 4.170 0.003 0.000 0.287 86 I C -0.175 175.975 176.117 0.054 0.000 1.047 86 I CA -0.704 60.628 61.300 0.053 0.000 1.381 86 I CB 1.537 39.520 38.000 -0.028 0.000 1.417 86 I HN 0.441 nan 8.210 nan 0.000 0.540 87 V N 6.861 126.812 119.914 0.061 0.000 2.656 87 V HA 0.408 4.529 4.120 0.003 0.000 0.307 87 V C -1.332 174.751 176.094 -0.018 0.000 1.051 87 V CA -0.475 61.862 62.300 0.062 0.000 0.893 87 V CB 1.674 33.546 31.823 0.083 0.000 0.999 87 V HN 0.646 nan 8.190 nan 0.000 0.426 88 W N 5.419 126.716 121.300 -0.007 0.000 2.272 88 W HA 0.619 5.281 4.660 0.003 0.000 0.318 88 W C 0.072 176.481 176.519 -0.183 0.000 1.255 88 W CA 0.053 57.351 57.345 -0.078 0.000 1.200 88 W CB 1.659 31.078 29.460 -0.068 0.000 1.170 88 W HN 0.638 nan 8.180 nan 0.000 0.549 89 V N 0.684 120.532 119.914 -0.110 0.000 3.078 89 V HA 0.697 4.819 4.120 0.003 0.000 0.311 89 V C -0.826 175.050 176.094 -0.364 0.000 1.138 89 V CA -1.358 60.763 62.300 -0.298 0.000 1.007 89 V CB 1.883 33.434 31.823 -0.452 0.000 1.045 89 V HN 0.650 nan 8.190 nan 0.000 0.432 90 E N 2.923 122.982 120.200 -0.233 0.000 2.212 90 E HA 0.885 5.236 4.350 0.003 0.000 0.268 90 E C -0.629 175.926 176.600 -0.075 0.000 0.902 90 E CA -0.934 55.378 56.400 -0.148 0.000 0.779 90 E CB 2.331 31.987 29.700 -0.073 0.000 1.172 90 E HN 1.376 nan 8.360 nan 0.000 0.409 91 A N 1.713 124.567 122.820 0.057 0.000 2.435 91 A HA 0.863 5.184 4.320 0.003 0.000 0.304 91 A C -1.237 176.462 177.584 0.192 0.000 1.064 91 A CA -0.380 51.782 52.037 0.208 0.000 0.727 91 A CB 1.896 21.232 19.000 0.561 0.000 1.284 91 A HN 0.855 nan 8.150 nan 0.000 0.415 92 A N 0.699 123.662 122.820 0.237 0.000 2.486 92 A HA 0.652 4.974 4.320 0.003 0.000 0.300 92 A C -0.707 177.039 177.584 0.270 0.000 1.048 92 A CA -0.490 51.680 52.037 0.222 0.000 0.696 92 A CB 1.124 20.204 19.000 0.134 0.000 1.278 92 A HN 1.373 nan 8.150 nan 0.000 0.405 93 V N 2.341 122.389 119.914 0.224 0.000 2.493 93 V HA 0.012 4.134 4.120 0.003 0.000 0.292 93 V C 1.358 177.533 176.094 0.136 0.000 1.016 93 V CA 1.027 63.441 62.300 0.189 0.000 1.097 93 V CB 0.680 32.559 31.823 0.093 0.000 0.947 93 V HN 1.126 nan 8.190 nan 0.000 0.479 94 E N 4.254 124.535 120.200 0.134 0.000 2.251 94 E HA 0.152 4.504 4.350 0.003 0.000 0.194 94 E C 0.070 176.723 176.600 0.088 0.000 0.964 94 E CA 0.451 56.921 56.400 0.117 0.000 0.868 94 E CB 0.537 30.326 29.700 0.147 0.000 0.828 94 E HN 0.557 nan 8.360 nan 0.000 0.481 95 I N 1.197 121.813 120.570 0.078 0.000 2.722 95 I HA 0.239 4.411 4.170 0.003 0.000 0.292 95 I C -0.623 175.524 176.117 0.050 0.000 1.267 95 I CA -0.584 60.747 61.300 0.052 0.000 1.036 95 I CB 1.663 39.683 38.000 0.033 0.000 1.281 95 I HN -0.133 nan 8.210 nan 0.000 0.423 105 R N 0.568 121.081 120.500 0.022 0.000 2.407 105 R HA 0.459 4.801 4.340 0.003 0.000 0.303 105 R C 0.215 176.531 176.300 0.027 0.000 0.981 105 R CA -0.758 55.352 56.100 0.017 0.000 0.905 105 R CB 1.292 31.596 30.300 0.007 0.000 1.099 105 R HN 0.120 nan 8.270 nan 0.000 0.459 106 E N 1.376 121.589 120.200 0.022 0.000 2.349 106 E HA 0.262 4.613 4.350 0.003 0.000 0.265 106 E C -0.185 176.434 176.600 0.032 0.000 1.064 106 E CA -0.171 56.245 56.400 0.025 0.000 0.886 106 E CB 0.779 30.489 29.700 0.016 0.000 1.036 106 E HN 0.333 nan 8.360 nan 0.000 0.413 107 I N 2.585 123.175 120.570 0.033 0.000 2.321 107 I HA 0.248 4.420 4.170 0.003 0.000 0.291 107 I C -0.394 175.737 176.117 0.023 0.000 0.998 107 I CA -0.203 61.122 61.300 0.043 0.000 1.227 107 I CB 0.710 38.734 38.000 0.041 0.000 1.368 107 I HN 0.291 nan 8.210 nan 0.000 0.466 108 I N 7.752 128.353 120.570 0.051 0.000 2.312 108 I HA 0.318 4.490 4.170 0.003 0.000 0.290 108 I C -0.552 175.619 176.117 0.090 0.000 1.008 108 I CA -0.668 60.671 61.300 0.064 0.000 1.226 108 I CB 0.893 38.930 38.000 0.062 0.000 1.371 108 I HN 0.392 nan 8.210 nan 0.000 0.468 109 L N 5.519 126.789 121.223 0.078 0.000 2.323 109 L HA 0.762 5.103 4.340 0.003 0.000 0.265 109 L C -0.810 176.129 176.870 0.115 0.000 1.012 109 L CA -0.711 54.194 54.840 0.109 0.000 0.820 109 L CB 1.606 43.680 42.059 0.024 0.000 1.334 109 L HN 0.503 nan 8.230 nan 0.000 0.427 110 K N 2.179 122.643 120.400 0.107 0.000 2.259 110 K HA 0.887 5.209 4.320 0.003 0.000 0.249 110 K C -0.978 175.616 176.600 -0.010 0.000 0.942 110 K CA -0.800 55.486 56.287 -0.002 0.000 0.816 110 K CB 2.351 34.855 32.500 0.007 0.000 1.155 110 K HN 0.986 nan 8.250 nan 0.000 0.428 111 M N 0.166 119.701 119.600 -0.108 0.000 2.520 111 M HA 0.503 4.984 4.480 0.003 0.000 0.280 111 M C -2.179 174.004 176.300 -0.196 0.000 1.232 111 M CA -0.770 54.474 55.300 -0.094 0.000 0.892 111 M CB 2.714 35.300 32.600 -0.022 0.000 1.728 111 M HN 0.793 nan 8.290 nan 0.000 0.475 112 K N 1.089 121.367 120.400 -0.202 0.000 2.502 112 K HA 0.714 5.036 4.320 0.003 0.000 0.257 112 K C -1.598 174.852 176.600 -0.250 0.000 0.938 112 K CA -1.057 55.070 56.287 -0.265 0.000 0.819 112 K CB 2.435 34.812 32.500 -0.205 0.000 1.333 112 K HN 0.512 nan 8.250 nan 0.000 0.434 113 V N 3.950 123.683 119.914 -0.301 0.000 2.521 113 V HA 0.070 4.191 4.120 0.003 0.000 0.286 113 V C 0.532 176.563 176.094 -0.106 0.000 1.034 113 V CA -0.215 61.973 62.300 -0.186 0.000 1.045 113 V CB -0.029 31.696 31.823 -0.163 0.000 0.974 113 V HN 0.564 nan 8.190 nan 0.000 0.480 114 L N 0.000 121.197 121.223 -0.043 0.000 2.949 114 L HA 0.000 4.342 4.340 0.003 0.000 0.249 114 L CA 0.000 54.824 54.840 -0.027 0.000 0.813 114 L CB 0.000 42.045 42.059 -0.024 0.000 0.961 114 L HN 0.000 nan 8.230 nan 0.000 0.502