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 2flr_1_L DATA FIRST_RESID 47 DATA SEQUENCE GDQcASSPcQ NGGScKDQLQ SYIcFcLPAF EGRNcETHKD DQLIcVNENG DATA SEQUENCE GcEQYcSDHT GTKRScRcHE GYSLLADGVS cTPTVEYPCG KIPILE 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 47 G HA2 0.000 nan 3.960 nan 0.000 0.244 47 G HA3 0.000 3.960 3.960 0.001 0.000 0.244 47 G C 0.000 174.876 174.900 -0.041 0.000 0.946 47 G CA 0.000 45.071 45.100 -0.048 0.000 0.502 48 D N -1.173 119.173 120.400 -0.090 0.000 2.758 48 D HA 0.448 5.089 4.640 0.001 0.000 0.262 48 D C 0.028 176.202 176.300 -0.211 0.000 1.113 48 D CA -0.349 53.622 54.000 -0.048 0.000 1.114 48 D CB 1.005 41.793 40.800 -0.020 0.000 1.363 48 D HN 0.332 nan 8.370 nan 0.000 0.617 49 Q N 0.116 119.852 119.800 -0.107 0.000 2.375 49 Q HA -0.081 4.260 4.340 0.001 0.000 0.344 49 Q C 1.585 177.388 176.000 -0.328 0.000 1.169 49 Q CA 0.168 55.867 55.803 -0.174 0.000 1.035 49 Q CB -0.618 28.133 28.738 0.022 0.000 1.222 49 Q HN 0.660 nan 8.270 nan 0.000 0.412 50 c N 1.637 120.005 118.600 -0.387 0.000 2.316 50 c HA -0.379 4.192 4.570 0.001 0.000 0.251 50 c C 2.579 176.571 174.090 -0.165 0.000 1.055 50 c CA 2.071 58.253 56.329 -0.245 0.000 1.862 50 c CB -1.814 40.647 42.510 -0.081 0.000 2.070 50 c HN 1.012 nan 8.230 nan 0.000 0.418 51 A N 0.559 123.315 122.820 -0.107 0.000 1.944 51 A HA -0.272 4.049 4.320 0.001 0.000 0.222 51 A C 1.724 179.259 177.584 -0.081 0.000 1.237 51 A CA 2.951 54.945 52.037 -0.072 0.000 0.668 51 A CB -0.962 18.007 19.000 -0.051 0.000 0.830 51 A HN 1.199 nan 8.150 nan 0.000 0.471 52 S N -0.591 115.043 115.700 -0.110 0.000 2.738 52 S HA 0.421 4.892 4.470 0.001 0.000 0.227 52 S C 0.222 174.746 174.600 -0.127 0.000 1.311 52 S CA 0.276 58.417 58.200 -0.098 0.000 1.249 52 S CB -0.311 62.839 63.200 -0.082 0.000 1.030 52 S HN 0.565 nan 8.310 nan 0.000 0.512 53 S N 4.085 119.711 115.700 -0.123 0.000 3.494 53 S HA -0.085 4.386 4.470 0.001 0.000 0.161 53 S C -0.654 173.870 174.600 -0.127 0.000 0.413 53 S CA 0.454 58.583 58.200 -0.117 0.000 1.399 53 S CB -0.762 62.395 63.200 -0.071 0.000 1.004 53 S HN 0.675 nan 8.310 nan 0.000 0.280 54 P HA -0.020 nan 4.420 nan 0.000 0.217 54 P C 0.166 177.453 177.300 -0.023 0.000 1.151 54 P CA 0.512 63.515 63.100 -0.161 0.000 0.828 54 P CB -0.200 31.219 31.700 -0.469 0.000 0.788 55 c N 2.380 120.972 118.600 -0.013 0.000 2.624 55 c HA 0.196 4.766 4.570 0.001 0.000 0.397 55 c C 1.239 175.320 174.090 -0.016 0.000 1.331 55 c CA -0.414 55.937 56.329 0.037 0.000 1.716 55 c CB -1.522 41.032 42.510 0.072 0.000 2.452 55 c HN 0.319 nan 8.230 nan 0.000 0.586 56 Q N 1.740 121.523 119.800 -0.029 0.000 2.179 56 Q HA 0.221 4.562 4.340 0.001 0.000 0.174 56 Q C 0.567 176.453 176.000 -0.190 0.000 1.044 56 Q CA -0.731 55.020 55.803 -0.087 0.000 1.105 56 Q CB 0.234 28.934 28.738 -0.064 0.000 1.213 56 Q HN 0.661 nan 8.270 nan 0.000 0.574 57 N N 0.134 118.645 118.700 -0.315 0.000 2.693 57 N HA -0.248 4.492 4.740 0.001 0.000 0.255 57 N C 0.333 175.576 175.510 -0.446 0.000 0.975 57 N CA 1.253 53.927 53.050 -0.627 0.000 0.792 57 N CB -1.229 36.330 38.487 -1.547 0.000 0.931 57 N HN 0.957 nan 8.380 nan 0.000 0.541 58 G N -2.384 106.288 108.800 -0.213 0.000 2.143 58 G HA2 -0.220 3.740 3.960 0.001 0.000 0.248 58 G HA3 -0.220 3.740 3.960 0.001 0.000 0.248 58 G C 0.566 175.446 174.900 -0.034 0.000 0.991 58 G CA 0.491 45.533 45.100 -0.098 0.000 0.689 58 G HN 0.824 nan 8.290 nan 0.000 0.522 59 G N -0.551 108.234 108.800 -0.024 0.000 2.562 59 G HA2 0.608 4.569 3.960 0.001 0.000 0.275 59 G HA3 0.608 4.569 3.960 0.001 0.000 0.275 59 G C 0.146 175.094 174.900 0.081 0.000 1.196 59 G CA 0.552 45.689 45.100 0.062 0.000 0.908 59 G HN 0.858 nan 8.290 nan 0.000 0.524 60 S N -1.461 114.329 115.700 0.150 0.000 2.549 60 S HA 0.452 4.922 4.470 0.001 0.000 0.297 60 S C -0.289 174.449 174.600 0.229 0.000 1.115 60 S CA -0.617 57.658 58.200 0.125 0.000 1.059 60 S CB 1.522 64.752 63.200 0.051 0.000 1.046 60 S HN 0.788 nan 8.310 nan 0.000 0.506 61 c N 2.290 120.985 118.600 0.159 0.000 2.358 61 c HA 0.849 5.419 4.570 0.001 0.000 0.354 61 c C -0.469 173.752 174.090 0.219 0.000 1.183 61 c CA -0.455 56.008 56.329 0.223 0.000 2.150 61 c CB 0.874 43.429 42.510 0.075 0.000 2.361 61 c HN 0.940 nan 8.230 nan 0.000 0.535 62 K N 2.778 123.353 120.400 0.291 0.000 2.535 62 K HA 0.466 4.787 4.320 0.001 0.000 0.250 62 K C -1.246 175.484 176.600 0.218 0.000 0.948 62 K CA -0.150 56.273 56.287 0.225 0.000 0.796 62 K CB 1.238 33.945 32.500 0.345 0.000 1.216 62 K HN 0.798 nan 8.250 nan 0.000 0.432 63 D N 2.257 122.746 120.400 0.148 0.000 2.283 63 D HA 0.292 4.933 4.640 0.001 0.000 0.248 63 D C -0.276 176.092 176.300 0.114 0.000 1.072 63 D CA 0.053 54.141 54.000 0.148 0.000 0.929 63 D CB 0.918 41.775 40.800 0.093 0.000 1.182 63 D HN 0.428 nan 8.370 nan 0.000 0.433 64 Q N 1.520 121.383 119.800 0.105 0.000 3.331 64 Q HA 0.355 4.695 4.340 0.001 0.000 0.279 64 Q C -0.535 175.498 176.000 0.054 0.000 1.025 64 Q CA -0.627 55.215 55.803 0.066 0.000 0.743 64 Q CB -0.324 28.439 28.738 0.043 0.000 2.725 64 Q HN 0.354 nan 8.270 nan 0.000 0.380 65 L N 2.201 123.447 121.223 0.038 0.000 2.423 65 L HA 0.147 4.488 4.340 0.001 0.000 0.249 65 L C 0.740 177.633 176.870 0.040 0.000 1.276 65 L CA 0.844 55.704 54.840 0.032 0.000 1.199 65 L CB -0.925 41.147 42.059 0.020 0.000 1.407 65 L HN 0.567 nan 8.230 nan 0.000 0.410 66 Q N -1.459 118.375 119.800 0.056 0.000 5.469 66 Q HA -0.214 4.126 4.340 0.001 0.000 0.276 66 Q C 0.767 176.840 176.000 0.122 0.000 2.266 66 Q CA 1.394 57.240 55.803 0.072 0.000 0.397 66 Q CB -1.217 27.554 28.738 0.054 0.000 0.208 66 Q HN 0.684 nan 8.270 nan 0.000 0.671 67 S N 0.940 116.692 115.700 0.087 0.000 2.598 67 S HA 0.379 4.849 4.470 0.001 0.000 0.256 67 S C -0.119 174.572 174.600 0.152 0.000 1.350 67 S CA 0.327 58.570 58.200 0.072 0.000 0.984 67 S CB 0.280 63.452 63.200 -0.046 0.000 0.930 67 S HN 0.406 nan 8.310 nan 0.000 0.577 68 Y N -2.373 117.939 120.300 0.021 0.000 2.715 68 Y HA 0.840 5.390 4.550 0.001 0.000 0.331 68 Y C -1.102 174.815 175.900 0.029 0.000 1.197 68 Y CA -1.855 56.268 58.100 0.037 0.000 1.079 68 Y CB 0.805 39.290 38.460 0.041 0.000 1.298 68 Y HN 0.596 nan 8.280 nan 0.000 0.477 69 I N 1.255 121.891 120.570 0.110 0.000 2.582 69 I HA 0.485 4.656 4.170 0.001 0.000 0.292 69 I C -1.238 174.960 176.117 0.135 0.000 1.066 69 I CA -0.740 60.538 61.300 -0.036 0.000 1.053 69 I CB 2.138 40.124 38.000 -0.023 0.000 1.241 69 I HN 0.666 nan 8.210 nan 0.000 0.421 70 c N 4.974 123.575 118.600 0.001 0.000 2.355 70 c HA 0.556 5.127 4.570 0.001 0.000 0.332 70 c C -0.383 173.644 174.090 -0.106 0.000 1.255 70 c CA -0.490 55.911 56.329 0.122 0.000 1.792 70 c CB 0.367 42.959 42.510 0.137 0.000 2.300 70 c HN 0.416 nan 8.230 nan 0.000 0.515 71 F N 2.051 122.037 119.950 0.060 0.000 2.411 71 F HA 0.448 4.975 4.527 0.000 0.000 0.352 71 F C 0.718 176.547 175.800 0.049 0.000 1.123 71 F CA -0.228 57.799 58.000 0.046 0.000 1.044 71 F CB 0.681 39.703 39.000 0.037 0.000 1.135 71 F HN 0.548 nan 8.300 nan 0.000 0.461 72 c N 3.436 122.122 118.600 0.144 0.000 2.354 72 c HA 0.623 5.193 4.570 0.001 0.000 0.381 72 c C 0.311 174.500 174.090 0.165 0.000 1.240 72 c CA -1.131 55.284 56.329 0.143 0.000 2.089 72 c CB 1.209 43.796 42.510 0.129 0.000 2.234 72 c HN 0.608 nan 8.230 nan 0.000 0.544 73 L N 1.517 122.866 121.223 0.210 0.000 2.357 73 L HA 0.280 4.621 4.340 0.001 0.000 0.273 73 L C -1.354 175.618 176.870 0.170 0.000 1.080 73 L CA -1.263 53.700 54.840 0.204 0.000 0.803 73 L CB 0.884 43.105 42.059 0.270 0.000 1.174 73 L HN 0.433 nan 8.230 nan 0.000 0.443 74 P HA -0.301 nan 4.420 nan 0.000 0.222 74 P C 0.800 178.048 177.300 -0.088 0.000 1.154 74 P CA 1.805 64.908 63.100 0.005 0.000 0.874 74 P CB 0.201 31.900 31.700 -0.002 0.000 0.787 75 A N -3.531 119.164 122.820 -0.209 0.000 2.275 75 A HA 0.230 4.550 4.320 0.001 0.000 0.212 75 A C 0.365 177.357 177.584 -0.986 0.000 1.201 75 A CA 0.246 51.921 52.037 -0.602 0.000 0.843 75 A CB -0.512 17.992 19.000 -0.826 0.000 0.873 75 A HN 0.076 nan 8.150 nan 0.000 0.492 76 F N -0.667 119.255 119.950 -0.048 0.000 2.620 76 F HA 0.591 5.119 4.527 0.001 0.000 0.320 76 F C 0.234 176.024 175.800 -0.017 0.000 1.069 76 F CA -0.853 57.118 58.000 -0.047 0.000 0.953 76 F CB 1.588 40.539 39.000 -0.082 0.000 1.322 76 F HN 0.328 nan 8.300 nan 0.000 0.479 77 E N -0.122 120.190 120.200 0.185 0.000 2.456 77 E HA 0.787 5.137 4.350 0.001 0.000 0.278 77 E C -0.774 175.883 176.600 0.094 0.000 1.034 77 E CA -1.407 55.049 56.400 0.094 0.000 0.846 77 E CB 2.176 31.901 29.700 0.042 0.000 1.460 77 E HN 1.085 nan 8.360 nan 0.000 0.463 78 G N 0.079 108.908 108.800 0.048 0.000 2.515 78 G HA2 -0.166 3.794 3.960 0.001 0.000 0.686 78 G HA3 -0.166 3.794 3.960 0.001 0.000 0.686 78 G C 0.021 174.932 174.900 0.019 0.000 1.274 78 G CA -0.116 45.008 45.100 0.040 0.000 0.874 78 G HN 0.657 nan 8.290 nan 0.000 0.631 79 R N 0.046 120.550 120.500 0.006 0.000 2.117 79 R HA -0.079 4.261 4.340 0.001 0.000 0.243 79 R C 1.270 177.596 176.300 0.043 0.000 1.143 79 R CA 2.062 58.152 56.100 -0.017 0.000 0.968 79 R CB -0.213 30.072 30.300 -0.024 0.000 0.863 79 R HN 0.540 nan 8.270 nan 0.000 0.444 80 N N -0.847 117.897 118.700 0.074 0.000 2.535 80 N HA 0.159 4.899 4.740 0.001 0.000 0.294 80 N C -0.884 174.665 175.510 0.066 0.000 1.408 80 N CA -0.249 52.865 53.050 0.107 0.000 0.927 80 N CB 0.888 39.440 38.487 0.108 0.000 1.276 80 N HN 0.150 nan 8.380 nan 0.000 0.505 81 c N 1.738 120.377 118.600 0.064 0.000 4.092 81 c HA -0.152 4.418 4.570 0.001 0.000 0.297 81 c C 2.179 176.306 174.090 0.061 0.000 1.475 81 c CA 1.054 57.425 56.329 0.070 0.000 2.043 81 c CB -1.816 40.708 42.510 0.023 0.000 1.289 81 c HN 0.653 nan 8.230 nan 0.000 0.755 82 E N 0.901 121.159 120.200 0.097 0.000 2.190 82 E HA -0.049 4.301 4.350 0.001 0.000 0.191 82 E C 0.681 177.436 176.600 0.259 0.000 0.978 82 E CA 1.238 57.718 56.400 0.133 0.000 0.839 82 E CB -0.352 29.406 29.700 0.097 0.000 0.787 82 E HN 0.752 nan 8.360 nan 0.000 0.473 83 T N 0.597 115.291 114.554 0.234 0.000 2.869 83 T HA 0.274 4.624 4.350 0.001 0.000 0.295 83 T C -0.475 174.460 174.700 0.392 0.000 0.987 83 T CA -0.611 61.647 62.100 0.263 0.000 1.109 83 T CB 0.652 69.602 68.868 0.136 0.000 0.932 83 T HN 0.039 nan 8.240 nan 0.000 0.518 84 H N 1.882 121.063 119.070 0.186 0.000 2.705 84 H HA 0.331 4.888 4.556 0.001 0.000 0.291 84 H C 1.229 176.519 175.328 -0.063 0.000 1.085 84 H CA -0.843 55.260 56.048 0.092 0.000 1.357 84 H CB 1.136 30.978 29.762 0.133 0.000 1.419 84 H HN 0.704 nan 8.280 nan 0.000 0.462 85 K N 1.967 122.300 120.400 -0.112 0.000 2.032 85 K HA -0.155 4.166 4.320 0.001 0.000 0.209 85 K C 0.542 177.107 176.600 -0.058 0.000 1.048 85 K CA 1.762 57.996 56.287 -0.088 0.000 0.927 85 K CB 0.081 32.487 32.500 -0.157 0.000 0.712 85 K HN 0.573 nan 8.250 nan 0.000 0.441 86 D N 0.925 121.268 120.400 -0.095 0.000 2.411 86 D HA -0.098 4.543 4.640 0.001 0.000 0.226 86 D C 0.074 176.385 176.300 0.017 0.000 0.988 86 D CA 0.966 54.942 54.000 -0.039 0.000 0.938 86 D CB 0.004 40.774 40.800 -0.050 0.000 0.883 86 D HN 0.162 nan 8.370 nan 0.000 0.525 87 D N 0.081 120.503 120.400 0.038 0.000 2.720 87 D HA 0.031 4.671 4.640 0.001 0.000 0.285 87 D C 0.108 176.417 176.300 0.015 0.000 1.359 87 D CA 0.078 54.095 54.000 0.028 0.000 0.818 87 D CB 0.428 41.242 40.800 0.023 0.000 1.108 87 D HN 0.382 nan 8.370 nan 0.000 0.474 88 Q N 0.573 120.378 119.800 0.009 0.000 2.215 88 Q HA 0.198 4.539 4.340 0.001 0.000 0.337 88 Q C 0.007 176.007 176.000 -0.000 0.000 0.887 88 Q CA -0.501 55.305 55.803 0.005 0.000 1.134 88 Q CB 0.613 29.355 28.738 0.007 0.000 1.303 88 Q HN -0.037 nan 8.270 nan 0.000 0.421 89 L N 2.925 124.149 121.223 0.001 0.000 2.391 89 L HA 0.329 4.669 4.340 0.001 0.000 0.249 89 L C -0.551 176.317 176.870 -0.003 0.000 1.308 89 L CA -0.165 54.675 54.840 -0.001 0.000 1.209 89 L CB -0.289 41.772 42.059 0.004 0.000 1.401 89 L HN 0.371 nan 8.230 nan 0.000 0.416 90 I N -2.341 118.225 120.570 -0.007 0.000 2.846 90 I HA 0.340 4.510 4.170 0.001 0.000 0.307 90 I C 0.895 177.003 176.117 -0.015 0.000 1.053 90 I CA -0.993 60.299 61.300 -0.013 0.000 1.050 90 I CB 1.431 39.424 38.000 -0.012 0.000 1.239 90 I HN 0.016 nan 8.210 nan 0.000 0.439 91 c N 1.866 120.452 118.600 -0.024 0.000 2.419 91 c HA -0.077 4.494 4.570 0.001 0.000 0.283 91 c C 2.461 176.542 174.090 -0.015 0.000 1.373 91 c CA 0.522 56.839 56.329 -0.020 0.000 1.781 91 c CB -0.742 41.748 42.510 -0.033 0.000 1.886 91 c HN 0.745 nan 8.230 nan 0.000 0.520 92 V N 1.627 121.531 119.914 -0.016 0.000 3.306 92 V HA 0.075 4.195 4.120 0.001 0.000 0.264 92 V C 0.608 176.696 176.094 -0.009 0.000 1.149 92 V CA 1.119 63.411 62.300 -0.013 0.000 1.143 92 V CB -0.472 31.342 31.823 -0.014 0.000 0.767 92 V HN 0.564 nan 8.190 nan 0.000 0.476 93 N N 1.902 120.597 118.700 -0.009 0.000 2.678 93 N HA 0.126 4.866 4.740 0.001 0.000 0.231 93 N C -0.066 175.440 175.510 -0.007 0.000 1.038 93 N CA -0.061 52.985 53.050 -0.007 0.000 0.932 93 N CB 0.002 38.485 38.487 -0.007 0.000 1.176 93 N HN 0.232 nan 8.380 nan 0.000 0.511 94 E N 1.960 122.156 120.200 -0.007 0.000 2.252 94 E HA -0.322 4.028 4.350 0.001 0.000 0.218 94 E C -0.093 176.504 176.600 -0.004 0.000 1.253 94 E CA 0.462 56.858 56.400 -0.006 0.000 0.705 94 E CB -1.622 28.073 29.700 -0.008 0.000 1.172 94 E HN 0.834 nan 8.360 nan 0.000 0.369 95 N N -0.810 117.889 118.700 -0.002 0.000 2.681 95 N HA -0.309 4.431 4.740 0.001 0.000 0.250 95 N C 0.823 176.334 175.510 0.002 0.000 1.133 95 N CA 2.542 55.595 53.050 0.004 0.000 0.732 95 N CB -1.012 37.480 38.487 0.010 0.000 1.107 95 N HN 0.895 nan 8.380 nan 0.000 0.559 96 G N -2.296 106.502 108.800 -0.003 0.000 2.189 96 G HA2 -0.084 3.876 3.960 0.001 0.000 0.267 96 G HA3 -0.084 3.876 3.960 0.001 0.000 0.267 96 G C 1.511 176.410 174.900 -0.002 0.000 0.975 96 G CA 0.988 46.086 45.100 -0.003 0.000 0.644 96 G HN 1.718 nan 8.290 nan 0.000 0.537 97 G N -2.237 106.561 108.800 -0.003 0.000 2.157 97 G HA2 -0.152 3.808 3.960 0.001 0.000 0.248 97 G HA3 -0.152 3.808 3.960 0.001 0.000 0.248 97 G C 0.620 175.517 174.900 -0.005 0.000 0.979 97 G CA 0.673 45.770 45.100 -0.005 0.000 0.650 97 G HN 1.570 nan 8.290 nan 0.000 0.529 98 c N 0.341 118.939 118.600 -0.002 0.000 2.536 98 c HA 0.506 5.076 4.570 0.001 0.000 0.396 98 c C 1.903 175.981 174.090 -0.021 0.000 1.279 98 c CA 0.294 56.620 56.329 -0.005 0.000 2.148 98 c CB 1.303 43.820 42.510 0.011 0.000 2.584 98 c HN 0.624 nan 8.230 nan 0.000 0.579 99 E N 0.594 120.769 120.200 -0.042 0.000 2.107 99 E HA -0.130 4.221 4.350 0.001 0.000 0.191 99 E C 1.421 177.956 176.600 -0.108 0.000 0.982 99 E CA 1.383 57.741 56.400 -0.070 0.000 0.809 99 E CB 0.254 29.905 29.700 -0.082 0.000 0.756 99 E HN 0.772 nan 8.360 nan 0.000 0.459 100 Q N -1.351 118.365 119.800 -0.140 0.000 2.418 100 Q HA 0.141 4.482 4.340 0.001 0.000 0.176 100 Q C -0.267 175.722 176.000 -0.017 0.000 0.747 100 Q CA -0.300 55.364 55.803 -0.232 0.000 0.776 100 Q CB 0.416 28.822 28.738 -0.553 0.000 1.118 100 Q HN 0.077 nan 8.270 nan 0.000 0.570 101 Y N -0.060 120.222 120.300 -0.030 0.000 2.419 101 Y HA 0.452 5.002 4.550 0.001 0.000 0.328 101 Y C -0.141 175.746 175.900 -0.022 0.000 1.162 101 Y CA -2.083 56.006 58.100 -0.018 0.000 1.174 101 Y CB 1.290 39.749 38.460 -0.001 0.000 1.228 101 Y HN 0.288 nan 8.280 nan 0.000 0.473 102 c N 0.987 119.669 118.600 0.137 0.000 2.712 102 c HA 0.849 5.419 4.570 0.001 0.000 0.308 102 c C -0.600 173.476 174.090 -0.023 0.000 1.201 102 c CA -0.262 56.090 56.329 0.038 0.000 1.554 102 c CB 0.983 43.502 42.510 0.015 0.000 2.117 102 c HN 0.811 nan 8.230 nan 0.000 0.480 103 S N 3.413 119.061 115.700 -0.086 0.000 2.614 103 S HA 0.457 4.928 4.470 0.001 0.000 0.288 103 S C -1.312 173.058 174.600 -0.384 0.000 1.137 103 S CA -0.473 57.594 58.200 -0.222 0.000 0.992 103 S CB 1.019 64.091 63.200 -0.214 0.000 1.026 103 S HN 0.819 nan 8.310 nan 0.000 0.486 104 D N 1.938 122.147 120.400 -0.319 0.000 2.294 104 D HA 0.356 4.997 4.640 0.001 0.000 0.250 104 D C -0.555 175.509 176.300 -0.394 0.000 1.058 104 D CA -0.190 53.658 54.000 -0.253 0.000 0.950 104 D CB 0.758 41.493 40.800 -0.109 0.000 1.158 104 D HN 0.488 nan 8.370 nan 0.000 0.453 105 H N -0.225 118.847 119.070 0.004 0.000 2.717 105 H HA 0.196 4.752 4.556 0.001 0.000 0.366 105 H C -0.232 175.097 175.328 0.002 0.000 1.132 105 H CA -0.499 55.551 56.048 0.004 0.000 1.180 105 H CB 1.747 31.513 29.762 0.005 0.000 1.678 105 H HN 0.219 nan 8.280 nan 0.000 0.537 106 T N -0.393 114.242 114.554 0.136 0.000 2.765 106 T HA 0.256 4.606 4.350 0.001 0.000 0.284 106 T C 1.383 176.117 174.700 0.056 0.000 0.946 106 T CA 0.308 62.449 62.100 0.069 0.000 1.185 106 T CB -0.090 68.809 68.868 0.051 0.000 0.887 106 T HN 0.886 nan 8.240 nan 0.000 0.532 107 G N 2.005 110.830 108.800 0.043 0.000 2.168 107 G HA2 -0.247 3.713 3.960 0.001 0.000 0.263 107 G HA3 -0.247 3.713 3.960 0.001 0.000 0.263 107 G C 0.247 175.168 174.900 0.035 0.000 0.977 107 G CA 0.409 45.527 45.100 0.031 0.000 0.659 107 G HN 1.254 nan 8.290 nan 0.000 0.533 108 T N -1.055 113.535 114.554 0.059 0.000 2.896 108 T HA 0.555 4.906 4.350 0.001 0.000 0.297 108 T C 0.150 174.905 174.700 0.092 0.000 1.108 108 T CA 0.208 62.343 62.100 0.059 0.000 1.004 108 T CB 1.375 70.262 68.868 0.031 0.000 1.159 108 T HN 0.655 nan 8.240 nan 0.000 0.499 109 K N 2.269 122.713 120.400 0.073 0.000 2.527 109 K HA 0.085 4.405 4.320 0.001 0.000 0.278 109 K C 0.455 177.135 176.600 0.133 0.000 0.981 109 K CA -0.216 56.116 56.287 0.075 0.000 1.009 109 K CB 0.417 32.949 32.500 0.054 0.000 0.895 109 K HN 0.646 nan 8.250 nan 0.000 0.493 110 R N 1.620 122.167 120.500 0.078 0.000 2.738 110 R HA 0.139 4.479 4.340 0.001 0.000 0.268 110 R C -0.782 175.577 176.300 0.098 0.000 1.062 110 R CA -0.217 55.901 56.100 0.030 0.000 1.158 110 R CB 0.591 30.870 30.300 -0.035 0.000 1.046 110 R HN 0.605 nan 8.270 nan 0.000 0.493 111 S N 0.290 116.041 115.700 0.085 0.000 2.503 111 S HA 0.564 5.034 4.470 0.001 0.000 0.301 111 S C -0.362 174.279 174.600 0.067 0.000 1.087 111 S CA -1.051 57.231 58.200 0.137 0.000 1.042 111 S CB 0.995 64.365 63.200 0.284 0.000 1.043 111 S HN 0.650 nan 8.310 nan 0.000 0.489 112 c N 2.594 121.231 118.600 0.061 0.000 2.364 112 c HA 0.783 5.353 4.570 0.001 0.000 0.356 112 c C 0.847 174.973 174.090 0.060 0.000 1.201 112 c CA -0.684 55.674 56.329 0.049 0.000 2.227 112 c CB 0.409 42.935 42.510 0.027 0.000 2.387 112 c HN 0.965 nan 8.230 nan 0.000 0.546 113 R N 0.336 120.877 120.500 0.068 0.000 2.906 113 R HA 0.792 5.132 4.340 0.001 0.000 0.258 113 R C -1.466 174.821 176.300 -0.023 0.000 1.156 113 R CA -0.480 55.661 56.100 0.069 0.000 0.996 113 R CB 1.335 31.724 30.300 0.150 0.000 1.259 113 R HN 0.715 nan 8.270 nan 0.000 0.462 114 c N -0.674 117.902 118.600 -0.041 0.000 3.080 114 c HA 0.422 4.992 4.570 0.001 0.000 0.307 114 c C -0.354 173.643 174.090 -0.155 0.000 1.311 114 c CA -0.833 55.381 56.329 -0.192 0.000 1.533 114 c CB 1.406 43.884 42.510 -0.053 0.000 1.970 114 c HN 0.826 nan 8.230 nan 0.000 0.467 115 H N 0.616 119.470 119.070 -0.359 0.000 2.547 115 H HA 0.270 4.827 4.556 0.001 0.000 0.362 115 H C 0.317 175.747 175.328 0.169 0.000 1.181 115 H CA 0.334 56.328 56.048 -0.089 0.000 1.376 115 H CB 0.615 30.264 29.762 -0.187 0.000 1.488 115 H HN 0.718 nan 8.280 nan 0.000 0.583 116 E N 1.438 121.489 120.200 -0.248 0.000 2.481 116 E HA 0.056 4.406 4.350 0.001 0.000 0.263 116 E C 0.590 177.273 176.600 0.138 0.000 0.992 116 E CA 1.137 57.503 56.400 -0.058 0.000 0.938 116 E CB -0.053 29.561 29.700 -0.144 0.000 0.933 116 E HN 0.974 nan 8.360 nan 0.000 0.453 117 G N 2.895 111.728 108.800 0.055 0.000 2.175 117 G HA2 -0.274 3.687 3.960 0.001 0.000 0.244 117 G HA3 -0.274 3.687 3.960 0.001 0.000 0.244 117 G C -0.636 174.118 174.900 -0.243 0.000 0.982 117 G CA 0.343 45.395 45.100 -0.080 0.000 0.641 117 G HN 0.504 nan 8.290 nan 0.000 0.527 118 Y N 0.506 120.811 120.300 0.009 0.000 2.576 118 Y HA 0.682 5.232 4.550 0.000 0.000 0.346 118 Y C 0.408 176.299 175.900 -0.016 0.000 1.018 118 Y CA -0.396 57.700 58.100 -0.007 0.000 1.050 118 Y CB 2.356 40.806 38.460 -0.016 0.000 1.280 118 Y HN 0.521 nan 8.280 nan 0.000 0.474 119 S N 1.125 116.913 115.700 0.146 0.000 2.548 119 S HA 0.646 5.116 4.470 0.001 0.000 0.286 119 S C -1.492 173.147 174.600 0.064 0.000 1.098 119 S CA -0.852 57.393 58.200 0.075 0.000 0.930 119 S CB 1.836 65.059 63.200 0.039 0.000 1.070 119 S HN 0.616 nan 8.310 nan 0.000 0.480 120 L N 2.199 123.447 121.223 0.042 0.000 2.439 120 L HA 0.507 4.847 4.340 0.001 0.000 0.269 120 L C -0.803 176.082 176.870 0.025 0.000 1.179 120 L CA -0.163 54.694 54.840 0.027 0.000 0.828 120 L CB 0.159 42.233 42.059 0.024 0.000 1.106 120 L HN 0.770 nan 8.230 nan 0.000 0.467 121 L N 3.626 124.861 121.223 0.019 0.000 2.448 121 L HA 0.503 4.844 4.340 0.001 0.000 0.258 121 L C 1.522 178.400 176.870 0.013 0.000 1.104 121 L CA 0.688 55.538 54.840 0.016 0.000 0.800 121 L CB 0.537 42.605 42.059 0.014 0.000 1.241 121 L HN 0.800 nan 8.230 nan 0.000 0.472 122 A N 0.595 123.422 122.820 0.010 0.000 1.903 122 A HA -0.276 4.044 4.320 0.001 0.000 0.219 122 A C 1.626 179.215 177.584 0.009 0.000 1.191 122 A CA 2.104 54.146 52.037 0.009 0.000 0.638 122 A CB -1.126 17.878 19.000 0.007 0.000 0.823 122 A HN 0.964 nan 8.150 nan 0.000 0.451 123 D N -1.421 118.984 120.400 0.008 0.000 2.393 123 D HA 0.100 4.741 4.640 0.001 0.000 0.220 123 D C 1.308 177.613 176.300 0.009 0.000 0.974 123 D CA 1.428 55.432 54.000 0.007 0.000 0.931 123 D CB -1.102 39.700 40.800 0.004 0.000 0.889 123 D HN 1.140 nan 8.370 nan 0.000 0.512 124 G N -0.695 108.112 108.800 0.012 0.000 2.189 124 G HA2 -0.347 3.613 3.960 0.001 0.000 0.267 124 G HA3 -0.347 3.613 3.960 0.001 0.000 0.267 124 G C 1.019 175.927 174.900 0.014 0.000 0.975 124 G CA 1.494 46.604 45.100 0.016 0.000 0.644 124 G HN 0.965 nan 8.290 nan 0.000 0.537 125 V N -3.538 116.380 119.914 0.006 0.000 3.219 125 V HA 0.501 4.622 4.120 0.001 0.000 0.240 125 V C 1.321 177.407 176.094 -0.013 0.000 1.222 125 V CA 1.162 63.461 62.300 -0.001 0.000 1.181 125 V CB 0.114 31.936 31.823 -0.002 0.000 0.941 125 V HN 0.398 nan 8.190 nan 0.000 0.471 126 S N 0.484 116.178 115.700 -0.010 0.000 2.601 126 S HA 0.558 5.029 4.470 0.001 0.000 0.271 126 S C -0.175 174.420 174.600 -0.009 0.000 1.305 126 S CA -0.154 58.037 58.200 -0.015 0.000 1.022 126 S CB 1.179 64.377 63.200 -0.003 0.000 0.940 126 S HN 0.661 nan 8.310 nan 0.000 0.525 127 c N 1.176 119.769 118.600 -0.011 0.000 2.707 127 c HA 0.890 5.460 4.570 0.001 0.000 0.313 127 c C 0.543 174.706 174.090 0.122 0.000 1.209 127 c CA -0.681 55.669 56.329 0.034 0.000 1.635 127 c CB 1.601 44.082 42.510 -0.047 0.000 2.206 127 c HN 0.864 nan 8.230 nan 0.000 0.485 128 T N 1.890 116.550 114.554 0.177 0.000 2.909 128 T HA 0.663 5.013 4.350 0.001 0.000 0.299 128 T C -3.022 171.755 174.700 0.128 0.000 1.073 128 T CA -1.287 60.902 62.100 0.148 0.000 0.999 128 T CB 1.742 70.644 68.868 0.057 0.000 1.098 128 T HN 0.440 nan 8.240 nan 0.000 0.477 129 P HA 0.304 nan 4.420 nan 0.000 0.277 129 P C 0.059 177.240 177.300 -0.198 0.000 1.240 129 P CA -0.259 62.610 63.100 -0.385 0.000 0.798 129 P CB 0.582 32.003 31.700 -0.465 0.000 0.979 130 T N -2.373 112.056 114.554 -0.208 0.000 3.252 130 T HA 0.464 4.814 4.350 0.001 0.000 0.286 130 T C 0.182 174.808 174.700 -0.124 0.000 1.013 130 T CA -0.353 61.678 62.100 -0.115 0.000 0.914 130 T CB -0.932 67.895 68.868 -0.068 0.000 1.131 130 T HN 0.289 nan 8.240 nan 0.000 0.529 131 V N -3.116 116.695 119.914 -0.172 0.000 3.165 131 V HA 0.610 4.730 4.120 0.001 0.000 0.309 131 V C 0.682 176.667 176.094 -0.183 0.000 1.267 131 V CA -1.209 61.005 62.300 -0.143 0.000 1.067 131 V CB 1.709 33.462 31.823 -0.117 0.000 1.082 131 V HN 0.055 nan 8.190 nan 0.000 0.451 132 E N -0.368 119.721 120.200 -0.184 0.000 2.016 132 E HA 0.017 4.367 4.350 0.001 0.000 0.190 132 E C -0.375 175.900 176.600 -0.542 0.000 0.985 132 E CA 1.671 57.850 56.400 -0.368 0.000 0.802 132 E CB -0.009 29.455 29.700 -0.392 0.000 0.762 132 E HN 0.720 nan 8.360 nan 0.000 0.448 133 Y N 1.422 121.690 120.300 -0.052 0.000 2.915 133 Y HA 0.239 4.789 4.550 0.000 0.000 0.350 133 Y C -2.127 173.741 175.900 -0.053 0.000 1.061 133 Y CA -2.866 55.210 58.100 -0.039 0.000 1.179 133 Y CB 0.438 38.887 38.460 -0.018 0.000 1.180 133 Y HN 0.029 nan 8.280 nan 0.000 0.605 134 P HA 0.065 nan 4.420 nan 0.000 0.271 134 P C 0.333 177.681 177.300 0.079 0.000 1.216 134 P CA -0.230 62.802 63.100 -0.113 0.000 0.771 134 P CB 0.942 32.364 31.700 -0.463 0.000 0.864 135 C N 0.602 119.993 119.300 0.152 0.000 2.775 135 C HA 0.475 4.935 4.460 0.001 0.000 0.391 135 C C 1.782 176.861 174.990 0.149 0.000 1.295 135 C CA 0.562 59.667 59.018 0.145 0.000 2.119 135 C CB -1.317 26.497 27.740 0.123 0.000 2.705 135 C HN 0.996 nan 8.230 nan 0.000 0.710 136 G N 1.173 110.016 108.800 0.071 0.000 2.180 136 G HA2 -0.191 3.769 3.960 0.001 0.000 0.263 136 G HA3 -0.191 3.769 3.960 0.001 0.000 0.263 136 G C -0.099 174.843 174.900 0.069 0.000 0.989 136 G CA 0.784 45.909 45.100 0.042 0.000 0.692 136 G HN 0.918 nan 8.290 nan 0.000 0.526 137 K N -0.276 120.182 120.400 0.097 0.000 2.259 137 K HA 0.655 4.975 4.320 0.001 0.000 0.249 137 K C 0.035 176.683 176.600 0.080 0.000 0.942 137 K CA -0.928 55.413 56.287 0.091 0.000 0.816 137 K CB 1.927 34.491 32.500 0.107 0.000 1.155 137 K HN 0.167 nan 8.250 nan 0.000 0.428 138 I N 4.457 125.064 120.570 0.063 0.000 2.347 138 I HA 0.144 4.314 4.170 0.001 0.000 0.283 138 I C -1.584 174.573 176.117 0.066 0.000 1.058 138 I CA -2.193 59.140 61.300 0.056 0.000 1.202 138 I CB 1.413 39.434 38.000 0.035 0.000 1.386 138 I HN 0.235 nan 8.210 nan 0.000 0.475 139 P HA -0.230 nan 4.420 nan 0.000 0.216 139 P C 1.754 179.096 177.300 0.069 0.000 1.157 139 P CA 1.604 64.771 63.100 0.112 0.000 0.880 139 P CB 0.045 31.880 31.700 0.224 0.000 0.791 140 I N -4.255 116.349 120.570 0.056 0.000 2.916 140 I HA -0.082 4.089 4.170 0.001 0.000 0.267 140 I C 1.111 177.244 176.117 0.028 0.000 1.263 140 I CA 1.462 62.784 61.300 0.037 0.000 1.471 140 I CB -0.747 37.270 38.000 0.028 0.000 1.089 140 I HN -0.109 nan 8.210 nan 0.000 0.468 141 L N 1.252 122.492 121.223 0.030 0.000 2.872 141 L HA 0.424 4.764 4.340 0.001 0.000 0.245 141 L C 0.169 177.052 176.870 0.021 0.000 1.211 141 L CA -0.075 54.779 54.840 0.022 0.000 1.013 141 L CB -0.210 41.861 42.059 0.021 0.000 1.326 141 L HN 0.229 nan 8.230 nan 0.000 0.525 142 E N 0.000 120.214 120.200 0.023 0.000 2.725 142 E HA 0.000 4.350 4.350 0.001 0.000 0.291 142 E CA 0.000 56.410 56.400 0.016 0.000 0.976 142 E CB 0.000 29.710 29.700 0.017 0.000 0.812 142 E HN 0.000 nan 8.360 nan 0.000 0.440