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 3phf_1_D DATA FIRST_RESID 24 DATA SEQUENCE WAYPccHVTQ LRAQHLLALE NISDIYLVSN QTcDGFSLAS LNSPKNGSNQ DATA SEQUENCE LVISRcANGL NVVSFFISIL KRSSSALTGH LRELLTTLET LYGSFSVEDL DATA SEQUENCE FGANLNRY 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 24 W HA 0.000 nan 4.660 nan 0.000 0.303 24 W C 0.000 176.479 176.519 -0.066 0.000 1.175 24 W CA 0.000 57.324 57.345 -0.035 0.000 1.226 24 W CB 0.000 29.455 29.460 -0.009 0.000 1.126 25 A N -0.077 122.750 122.820 0.011 0.000 3.562 25 A HA 0.154 4.474 4.320 -0.000 0.000 0.158 25 A C -1.609 175.547 177.584 -0.713 0.000 1.299 25 A CA 0.422 52.259 52.037 -0.333 0.000 1.191 25 A CB -0.403 18.499 19.000 -0.164 0.000 0.843 25 A HN 0.244 nan 8.150 nan 0.000 0.402 26 Y N 1.868 122.175 120.300 0.011 0.000 2.421 26 Y HA 0.600 5.150 4.550 -0.000 0.000 0.339 26 Y C -2.222 173.681 175.900 0.005 0.000 0.996 26 Y CA -1.698 56.386 58.100 -0.027 0.000 1.046 26 Y CB 1.248 39.696 38.460 -0.020 0.000 1.226 26 Y HN 0.377 nan 8.280 nan 0.000 0.445 27 P HA 0.084 nan 4.420 nan 0.000 0.270 27 P C -0.268 177.072 177.300 0.067 0.000 1.221 27 P CA -0.017 63.131 63.100 0.080 0.000 0.788 27 P CB 0.960 32.691 31.700 0.052 0.000 0.904 28 c N -0.260 118.350 118.600 0.016 0.000 2.566 28 c HA 0.796 5.366 4.570 -0.000 0.000 0.401 28 c C 1.084 175.100 174.090 -0.123 0.000 2.232 28 c CA 0.010 56.261 56.329 -0.129 0.000 1.808 28 c CB 0.559 42.828 42.510 -0.401 0.000 2.068 28 c HN 0.976 nan 8.230 nan 0.000 0.441 29 c N -2.142 116.304 118.600 -0.256 0.000 3.299 29 c HA 0.624 5.194 4.570 -0.000 0.000 0.350 29 c C -1.015 173.080 174.090 0.009 0.000 1.794 29 c CA -0.523 55.773 56.329 -0.055 0.000 1.114 29 c CB 0.470 42.982 42.510 0.002 0.000 2.072 29 c HN 1.058 nan 8.230 nan 0.000 0.406 30 H N -0.817 118.242 119.070 -0.017 0.000 2.960 30 H HA 0.866 5.422 4.556 -0.000 0.000 0.338 30 H C -1.399 173.914 175.328 -0.026 0.000 1.261 30 H CA 0.097 56.143 56.048 -0.003 0.000 1.136 30 H CB 2.151 31.947 29.762 0.057 0.000 1.875 30 H HN 0.892 nan 8.280 nan 0.000 0.550 31 V N -0.265 119.370 119.914 -0.465 0.000 3.156 31 V HA 0.683 4.803 4.120 -0.000 0.000 0.310 31 V C -0.891 175.147 176.094 -0.093 0.000 1.234 31 V CA -0.763 61.419 62.300 -0.198 0.000 1.065 31 V CB 1.686 33.373 31.823 -0.227 0.000 1.088 31 V HN 1.026 nan 8.190 nan 0.000 0.451 32 T N -0.925 113.606 114.554 -0.040 0.000 4.232 32 T HA 0.177 4.527 4.350 -0.000 0.000 0.407 32 T C -0.901 173.792 174.700 -0.012 0.000 0.981 32 T CA -0.746 61.353 62.100 -0.001 0.000 1.020 32 T CB 0.269 69.172 68.868 0.058 0.000 1.238 32 T HN 0.722 nan 8.240 nan 0.000 0.443 33 Q N 2.005 121.791 119.800 -0.023 0.000 2.687 33 Q HA 0.026 4.366 4.340 -0.000 0.000 0.341 33 Q C 0.130 176.121 176.000 -0.015 0.000 1.074 33 Q CA -0.210 55.579 55.803 -0.023 0.000 1.115 33 Q CB 0.036 28.761 28.738 -0.022 0.000 0.996 33 Q HN 0.514 nan 8.270 nan 0.000 0.397 34 L N 3.735 124.949 121.223 -0.016 0.000 2.949 34 L HA -0.187 4.153 4.340 -0.000 0.000 0.293 34 L C 0.726 177.586 176.870 -0.017 0.000 1.021 34 L CA 1.463 56.296 54.840 -0.013 0.000 1.064 34 L CB -0.708 41.345 42.059 -0.010 0.000 1.524 34 L HN 0.439 nan 8.230 nan 0.000 0.435 35 R N 2.842 123.331 120.500 -0.017 0.000 2.577 35 R HA 0.589 4.929 4.340 -0.000 0.000 0.269 35 R C 1.370 177.647 176.300 -0.037 0.000 1.084 35 R CA 0.550 56.637 56.100 -0.021 0.000 1.163 35 R CB 0.752 31.044 30.300 -0.013 0.000 1.100 35 R HN 0.703 nan 8.270 nan 0.000 0.547 36 A N 1.187 123.983 122.820 -0.040 0.000 3.941 36 A HA -0.397 3.923 4.320 -0.000 0.000 0.355 36 A C -0.033 177.489 177.584 -0.103 0.000 1.675 36 A CA 2.055 54.057 52.037 -0.059 0.000 0.874 36 A CB -1.996 16.970 19.000 -0.058 0.000 1.486 36 A HN 0.816 nan 8.150 nan 0.000 0.583 37 Q N 1.498 121.211 119.800 -0.146 0.000 2.354 37 Q HA 0.290 4.630 4.340 -0.000 0.000 0.310 37 Q C 0.540 176.403 176.000 -0.228 0.000 1.104 37 Q CA 0.598 56.225 55.803 -0.292 0.000 0.968 37 Q CB 0.024 28.628 28.738 -0.224 0.000 1.251 37 Q HN 0.939 nan 8.270 nan 0.000 0.411 38 H N 0.366 119.429 119.070 -0.013 0.000 2.767 38 H HA 0.116 4.672 4.556 -0.000 0.000 0.380 38 H C 0.474 175.789 175.328 -0.022 0.000 1.409 38 H CA -0.704 55.333 56.048 -0.017 0.000 1.463 38 H CB 0.064 29.816 29.762 -0.017 0.000 1.514 38 H HN 0.387 nan 8.280 nan 0.000 0.619 39 L N -0.666 120.647 121.223 0.148 0.000 2.543 39 L HA 0.398 4.738 4.340 -0.000 0.000 0.231 39 L C 0.265 177.166 176.870 0.053 0.000 1.194 39 L CA -1.109 53.767 54.840 0.061 0.000 0.823 39 L CB -0.481 41.581 42.059 0.005 0.000 1.374 39 L HN 0.813 nan 8.230 nan 0.000 0.507 40 L N -0.658 120.565 121.223 0.001 0.000 2.343 40 L HA 0.877 5.217 4.340 -0.000 0.000 0.278 40 L C -0.061 176.773 176.870 -0.060 0.000 0.996 40 L CA -0.643 54.186 54.840 -0.019 0.000 0.831 40 L CB 1.386 43.440 42.059 -0.008 0.000 1.232 40 L HN 0.759 nan 8.230 nan 0.000 0.413 41 A N 3.191 125.971 122.820 -0.066 0.000 2.272 41 A HA 0.523 4.843 4.320 -0.000 0.000 0.275 41 A C 0.927 178.466 177.584 -0.075 0.000 1.096 41 A CA -0.609 51.379 52.037 -0.083 0.000 0.822 41 A CB 0.557 19.515 19.000 -0.071 0.000 1.088 41 A HN 0.895 nan 8.150 nan 0.000 0.495 42 L N 0.138 121.312 121.223 -0.081 0.000 2.265 42 L HA -0.116 4.224 4.340 -0.000 0.000 0.215 42 L C 2.178 179.034 176.870 -0.023 0.000 1.117 42 L CA 1.244 56.054 54.840 -0.049 0.000 0.782 42 L CB -0.643 41.398 42.059 -0.029 0.000 0.914 42 L HN 0.707 nan 8.230 nan 0.000 0.441 43 E N 0.116 120.298 120.200 -0.029 0.000 2.233 43 E HA -0.224 4.126 4.350 -0.000 0.000 0.199 43 E C 1.541 178.130 176.600 -0.019 0.000 1.004 43 E CA 1.079 57.465 56.400 -0.023 0.000 0.819 43 E CB -0.128 29.553 29.700 -0.033 0.000 0.738 43 E HN 0.617 nan 8.360 nan 0.000 0.478 44 N N -0.363 118.325 118.700 -0.021 0.000 2.499 44 N HA 0.079 4.819 4.740 -0.000 0.000 0.182 44 N C 0.852 176.358 175.510 -0.006 0.000 1.034 44 N CA 0.039 53.081 53.050 -0.013 0.000 0.882 44 N CB 0.583 39.062 38.487 -0.013 0.000 1.125 44 N HN 0.101 nan 8.380 nan 0.000 0.436 45 I N 1.663 122.228 120.570 -0.009 0.000 2.588 45 I HA -0.024 4.146 4.170 -0.000 0.000 0.283 45 I C 0.793 176.911 176.117 0.003 0.000 1.119 45 I CA 0.284 61.582 61.300 -0.004 0.000 1.419 45 I CB 0.928 38.923 38.000 -0.007 0.000 1.394 45 I HN 0.101 nan 8.210 nan 0.000 0.562 46 S N 2.083 117.779 115.700 -0.007 0.000 2.911 46 S HA 0.321 4.791 4.470 -0.000 0.000 0.261 46 S C -0.272 174.295 174.600 -0.054 0.000 1.021 46 S CA -0.594 57.598 58.200 -0.013 0.000 1.222 46 S CB 0.326 63.521 63.200 -0.007 0.000 1.171 46 S HN 0.608 nan 8.310 nan 0.000 0.669 47 D N 1.012 121.357 120.400 -0.092 0.000 2.977 47 D HA 0.470 5.110 4.640 -0.000 0.000 0.220 47 D C -1.462 174.659 176.300 -0.299 0.000 1.267 47 D CA -0.190 53.669 54.000 -0.235 0.000 0.884 47 D CB 2.130 42.788 40.800 -0.237 0.000 1.667 47 D HN 0.228 nan 8.370 nan 0.000 0.536 48 I N 2.491 122.792 120.570 -0.448 0.000 2.529 48 I HA 0.203 4.373 4.170 -0.000 0.000 0.284 48 I C -1.248 174.576 176.117 -0.489 0.000 1.088 48 I CA -0.699 60.394 61.300 -0.345 0.000 1.062 48 I CB 1.377 39.291 38.000 -0.143 0.000 1.218 48 I HN 0.170 nan 8.210 nan 0.000 0.442 49 Y N 6.264 126.463 120.300 -0.168 0.000 2.326 49 Y HA 0.586 5.136 4.550 -0.000 0.000 0.337 49 Y C 0.053 175.783 175.900 -0.283 0.000 1.023 49 Y CA -0.489 57.398 58.100 -0.355 0.000 1.143 49 Y CB 1.082 39.314 38.460 -0.379 0.000 1.183 49 Y HN 0.305 nan 8.280 nan 0.000 0.485 50 L N 3.961 125.071 121.223 -0.189 0.000 2.322 50 L HA 0.772 5.112 4.340 -0.000 0.000 0.269 50 L C -0.162 176.703 176.870 -0.009 0.000 1.012 50 L CA -1.421 53.380 54.840 -0.065 0.000 0.815 50 L CB 1.717 43.756 42.059 -0.034 0.000 1.295 50 L HN 0.441 nan 8.230 nan 0.000 0.438 51 V N -1.717 118.267 119.914 0.117 0.000 3.267 51 V HA 0.754 4.874 4.120 -0.000 0.000 0.317 51 V C 0.137 176.393 176.094 0.270 0.000 1.131 51 V CA -0.643 61.777 62.300 0.200 0.000 1.031 51 V CB 1.557 33.508 31.823 0.214 0.000 1.159 51 V HN 0.870 nan 8.190 nan 0.000 0.454 52 S N 0.414 116.226 115.700 0.187 0.000 2.690 52 S HA 0.322 4.792 4.470 -0.000 0.000 0.291 52 S C 0.580 175.123 174.600 -0.095 0.000 1.138 52 S CA -0.192 58.024 58.200 0.026 0.000 1.013 52 S CB 1.101 64.270 63.200 -0.051 0.000 1.053 52 S HN 1.107 nan 8.310 nan 0.000 0.539 53 N N 0.423 118.835 118.700 -0.481 0.000 2.586 53 N HA -0.105 4.635 4.740 -0.000 0.000 0.206 53 N C 0.543 175.924 175.510 -0.216 0.000 1.377 53 N CA 0.464 53.127 53.050 -0.645 0.000 0.871 53 N CB -0.583 37.468 38.487 -0.728 0.000 1.107 53 N HN 0.940 nan 8.380 nan 0.000 0.462 54 Q N -3.548 116.207 119.800 -0.076 0.000 1.580 54 Q HA -0.039 4.301 4.340 -0.000 0.000 0.161 54 Q C 1.043 177.078 176.000 0.059 0.000 0.694 54 Q CA 0.205 56.001 55.803 -0.011 0.000 0.719 54 Q CB -0.642 28.082 28.738 -0.022 0.000 1.184 54 Q HN 0.043 nan 8.270 nan 0.000 0.367 55 T N 0.546 115.147 114.554 0.079 0.000 2.502 55 T HA -0.179 4.171 4.350 -0.000 0.000 0.258 55 T C 1.695 176.485 174.700 0.150 0.000 1.146 55 T CA 2.261 64.441 62.100 0.134 0.000 1.208 55 T CB -0.567 68.383 68.868 0.137 0.000 0.864 55 T HN 0.526 nan 8.240 nan 0.000 0.402 56 c N 0.780 119.468 118.600 0.148 0.000 7.308 56 c HA 0.288 4.858 4.570 -0.000 0.000 0.282 56 c C 1.311 175.472 174.090 0.119 0.000 1.251 56 c CA 0.777 57.208 56.329 0.169 0.000 1.960 56 c CB -0.770 41.814 42.510 0.125 0.000 1.904 56 c HN 0.863 nan 8.230 nan 0.000 0.355 57 D N -1.709 118.683 120.400 -0.014 0.000 3.118 57 D HA 0.336 4.976 4.640 -0.000 0.000 0.259 57 D C 0.557 176.560 176.300 -0.495 0.000 1.292 57 D CA 0.824 54.680 54.000 -0.240 0.000 0.784 57 D CB -0.280 40.342 40.800 -0.297 0.000 1.413 57 D HN 0.729 nan 8.370 nan 0.000 0.583 58 G N 0.756 109.474 108.800 -0.138 0.000 2.302 58 G HA2 -0.329 3.631 3.960 -0.000 0.000 0.263 58 G HA3 -0.329 3.631 3.960 -0.000 0.000 0.263 58 G C 0.238 175.286 174.900 0.246 0.000 0.995 58 G CA 0.356 45.470 45.100 0.023 0.000 0.622 58 G HN 0.364 nan 8.290 nan 0.000 0.538 59 F N 2.190 122.243 119.950 0.173 0.000 2.502 59 F HA 0.552 5.079 4.527 -0.000 0.000 0.371 59 F C 1.183 176.901 175.800 -0.137 0.000 1.083 59 F CA -0.747 57.263 58.000 0.017 0.000 1.174 59 F CB 1.207 40.211 39.000 0.007 0.000 1.096 59 F HN 0.049 nan 8.300 nan 0.000 0.545 60 S N 6.074 121.547 115.700 -0.378 0.000 2.700 60 S HA 0.449 4.919 4.470 -0.000 0.000 0.321 60 S C -0.321 174.073 174.600 -0.344 0.000 1.161 60 S CA -0.488 57.124 58.200 -0.979 0.000 1.078 60 S CB -0.860 61.420 63.200 -1.533 0.000 1.302 60 S HN 0.501 nan 8.310 nan 0.000 0.540 61 L N 3.671 124.808 121.223 -0.143 0.000 2.334 61 L HA 0.896 5.236 4.340 -0.000 0.000 0.270 61 L C 0.149 176.999 176.870 -0.034 0.000 1.018 61 L CA -0.822 53.971 54.840 -0.077 0.000 0.811 61 L CB 1.823 43.850 42.059 -0.054 0.000 1.271 61 L HN 0.630 nan 8.230 nan 0.000 0.443 62 A N 0.801 123.607 122.820 -0.023 0.000 2.498 62 A HA 0.815 5.135 4.320 -0.000 0.000 0.298 62 A C -1.116 176.486 177.584 0.030 0.000 1.075 62 A CA -0.483 51.559 52.037 0.008 0.000 0.714 62 A CB 1.891 20.897 19.000 0.010 0.000 1.299 62 A HN 0.534 nan 8.150 nan 0.000 0.407 63 S N 0.995 116.738 115.700 0.071 0.000 2.498 63 S HA 0.540 5.010 4.470 -0.000 0.000 0.317 63 S C -0.726 173.929 174.600 0.091 0.000 1.090 63 S CA -0.381 57.889 58.200 0.116 0.000 1.089 63 S CB 0.735 64.073 63.200 0.229 0.000 0.997 63 S HN 0.517 nan 8.310 nan 0.000 0.470 64 L N 3.890 125.148 121.223 0.060 0.000 2.270 64 L HA 0.407 4.747 4.340 -0.000 0.000 0.286 64 L C -0.472 176.428 176.870 0.049 0.000 1.059 64 L CA -0.589 54.269 54.840 0.030 0.000 0.839 64 L CB 0.179 42.244 42.059 0.010 0.000 1.221 64 L HN 0.482 nan 8.230 nan 0.000 0.431 65 N N 1.839 120.564 118.700 0.042 0.000 2.419 65 N HA 0.455 5.195 4.740 -0.000 0.000 0.277 65 N C -0.782 174.746 175.510 0.030 0.000 1.006 65 N CA -0.311 52.781 53.050 0.070 0.000 0.923 65 N CB 1.848 40.422 38.487 0.145 0.000 1.140 65 N HN 0.492 nan 8.380 nan 0.000 0.488 66 S N 1.037 116.759 115.700 0.037 0.000 2.677 66 S HA 0.542 5.012 4.470 -0.000 0.000 0.283 66 S C -3.080 171.537 174.600 0.029 0.000 1.159 66 S CA -1.384 56.830 58.200 0.024 0.000 1.001 66 S CB 2.366 65.575 63.200 0.015 0.000 1.032 66 S HN 0.257 nan 8.310 nan 0.000 0.487 67 P HA 0.215 nan 4.420 nan 0.000 0.271 67 P C -0.714 176.598 177.300 0.021 0.000 1.216 67 P CA -0.287 62.830 63.100 0.027 0.000 0.771 67 P CB 0.799 32.513 31.700 0.024 0.000 0.864 68 K N 3.095 123.508 120.400 0.022 0.000 2.132 68 K HA 0.182 4.502 4.320 -0.000 0.000 0.241 68 K C 0.820 177.430 176.600 0.016 0.000 1.000 68 K CA -0.396 55.903 56.287 0.019 0.000 0.911 68 K CB 0.746 33.259 32.500 0.022 0.000 1.093 68 K HN 0.566 nan 8.250 nan 0.000 0.460 69 N N -1.004 117.704 118.700 0.014 0.000 1.742 69 N HA -0.321 4.419 4.740 -0.000 0.000 0.162 69 N C 0.837 176.353 175.510 0.010 0.000 0.678 69 N CA 1.260 54.317 53.050 0.012 0.000 1.210 69 N CB -1.424 37.070 38.487 0.012 0.000 1.358 69 N HN 0.710 nan 8.380 nan 0.000 0.440 70 G N -0.441 108.365 108.800 0.010 0.000 2.571 70 G HA2 0.399 4.359 3.960 -0.000 0.000 0.225 70 G HA3 0.399 4.359 3.960 -0.000 0.000 0.225 70 G C 0.468 175.374 174.900 0.010 0.000 1.731 70 G CA 0.983 46.088 45.100 0.009 0.000 0.858 70 G HN 0.692 nan 8.290 nan 0.000 0.611 71 S N -0.064 115.644 115.700 0.012 0.000 2.561 71 S HA 0.308 4.778 4.470 -0.000 0.000 0.282 71 S C 0.185 174.796 174.600 0.018 0.000 1.123 71 S CA -0.657 57.551 58.200 0.014 0.000 1.011 71 S CB 0.320 63.528 63.200 0.013 0.000 1.244 71 S HN 0.138 nan 8.310 nan 0.000 0.503 72 N N 2.058 120.771 118.700 0.021 0.000 3.027 72 N HA 0.050 4.790 4.740 -0.000 0.000 0.309 72 N C 0.650 176.176 175.510 0.025 0.000 1.222 72 N CA 0.154 53.221 53.050 0.027 0.000 1.187 72 N CB 0.110 38.616 38.487 0.032 0.000 1.458 72 N HN 0.657 nan 8.380 nan 0.000 0.535 73 Q N 0.552 120.365 119.800 0.023 0.000 2.225 73 Q HA 0.094 4.434 4.340 -0.000 0.000 0.193 73 Q C -0.287 175.727 176.000 0.023 0.000 0.990 73 Q CA 0.388 56.203 55.803 0.021 0.000 0.841 73 Q CB 0.316 29.064 28.738 0.017 0.000 0.941 73 Q HN 0.300 nan 8.270 nan 0.000 0.516 74 L N 2.255 123.492 121.223 0.024 0.000 2.318 74 L HA 0.410 4.750 4.340 -0.000 0.000 0.277 74 L C -1.465 175.424 176.870 0.031 0.000 1.008 74 L CA -0.536 54.320 54.840 0.026 0.000 0.846 74 L CB 1.742 43.814 42.059 0.023 0.000 1.220 74 L HN -0.020 nan 8.230 nan 0.000 0.423 75 V N 6.051 125.988 119.914 0.038 0.000 2.432 75 V HA 0.365 4.485 4.120 -0.000 0.000 0.275 75 V C 0.380 176.503 176.094 0.048 0.000 1.043 75 V CA -0.599 61.730 62.300 0.047 0.000 0.925 75 V CB 1.307 33.168 31.823 0.063 0.000 0.985 75 V HN 0.470 nan 8.190 nan 0.000 0.466 76 I N 4.073 124.671 120.570 0.045 0.000 2.371 76 I HA 0.302 4.472 4.170 -0.000 0.000 0.290 76 I C 0.438 176.589 176.117 0.055 0.000 1.028 76 I CA 0.627 61.953 61.300 0.044 0.000 1.345 76 I CB 1.411 39.433 38.000 0.036 0.000 1.407 76 I HN 0.666 nan 8.210 nan 0.000 0.501 77 S N 8.097 123.833 115.700 0.059 0.000 2.774 77 S HA 0.599 5.069 4.470 -0.000 0.000 0.297 77 S C -0.430 174.206 174.600 0.060 0.000 1.143 77 S CA -0.837 57.407 58.200 0.074 0.000 1.090 77 S CB 0.559 63.817 63.200 0.096 0.000 1.019 77 S HN 0.730 nan 8.310 nan 0.000 0.482 78 R N 1.905 122.435 120.500 0.051 0.000 2.854 78 R HA 0.746 5.086 4.340 -0.000 0.000 0.271 78 R C -0.605 175.715 176.300 0.033 0.000 0.996 78 R CA -0.789 55.335 56.100 0.039 0.000 0.961 78 R CB 0.559 30.875 30.300 0.027 0.000 1.182 78 R HN 0.451 nan 8.270 nan 0.000 0.479 79 c N 1.216 119.830 118.600 0.023 0.000 2.539 79 c HA 0.792 5.362 4.570 -0.000 0.000 0.392 79 c C 0.248 174.327 174.090 -0.017 0.000 1.269 79 c CA 0.363 56.695 56.329 0.005 0.000 2.250 79 c CB 0.235 42.744 42.510 -0.003 0.000 2.584 79 c HN 0.871 nan 8.230 nan 0.000 0.589 80 A N 3.896 126.699 122.820 -0.029 0.000 2.532 80 A HA 0.607 4.927 4.320 -0.000 0.000 0.290 80 A C -0.777 176.770 177.584 -0.062 0.000 1.143 80 A CA -0.520 51.491 52.037 -0.044 0.000 0.728 80 A CB 0.810 19.790 19.000 -0.032 0.000 1.317 80 A HN 0.829 nan 8.150 nan 0.000 0.414 81 N N 0.513 119.172 118.700 -0.068 0.000 2.406 81 N HA 0.221 4.961 4.740 -0.000 0.000 0.251 81 N C 1.247 176.721 175.510 -0.060 0.000 1.069 81 N CA 0.726 53.727 53.050 -0.081 0.000 0.947 81 N CB 1.389 39.830 38.487 -0.077 0.000 1.111 81 N HN 0.755 nan 8.380 nan 0.000 0.497 82 G N 4.404 113.148 108.800 -0.094 0.000 2.628 82 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.217 82 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.217 82 G C 1.590 176.471 174.900 -0.032 0.000 1.240 82 G CA 0.831 45.879 45.100 -0.088 0.000 0.792 82 G HN 0.633 nan 8.290 nan 0.000 0.593 83 L N 0.373 121.550 121.223 -0.076 0.000 2.010 83 L HA -0.237 4.103 4.340 -0.000 0.000 0.219 83 L C 2.858 179.817 176.870 0.148 0.000 1.077 83 L CA 1.658 56.566 54.840 0.113 0.000 0.773 83 L CB -0.636 41.470 42.059 0.077 0.000 0.892 83 L HN 0.232 nan 8.230 nan 0.000 0.436 84 N N -0.248 118.492 118.700 0.066 0.000 2.043 84 N HA -0.159 4.581 4.740 -0.000 0.000 0.193 84 N C 1.868 177.416 175.510 0.064 0.000 1.037 84 N CA 1.662 54.740 53.050 0.047 0.000 0.851 84 N CB -0.345 38.144 38.487 0.003 0.000 1.027 84 N HN 0.136 nan 8.380 nan 0.000 0.422 85 V N 1.400 121.357 119.914 0.072 0.000 2.233 85 V HA -0.205 3.915 4.120 -0.000 0.000 0.247 85 V C 2.586 178.872 176.094 0.319 0.000 1.050 85 V CA 1.395 63.787 62.300 0.155 0.000 1.010 85 V CB -0.717 31.204 31.823 0.163 0.000 0.637 85 V HN 0.055 nan 8.190 nan 0.000 0.444 86 V N 1.096 121.156 119.914 0.244 0.000 2.324 86 V HA -0.298 3.822 4.120 -0.000 0.000 0.250 86 V C 2.795 178.935 176.094 0.076 0.000 1.060 86 V CA 2.514 64.947 62.300 0.222 0.000 1.042 86 V CB -1.062 30.875 31.823 0.192 0.000 0.650 86 V HN 0.797 nan 8.190 nan 0.000 0.450 87 S N 0.388 116.044 115.700 -0.073 0.000 2.370 87 S HA -0.295 4.175 4.470 -0.000 0.000 0.226 87 S C 1.963 176.512 174.600 -0.086 0.000 1.033 87 S CA 1.869 59.917 58.200 -0.253 0.000 1.011 87 S CB -0.883 62.185 63.200 -0.221 0.000 0.852 87 S HN 0.578 nan 8.310 nan 0.000 0.457 88 F N 2.074 121.944 119.950 -0.133 0.000 2.025 88 F HA -0.083 4.444 4.527 -0.000 0.000 0.297 88 F C 1.828 177.508 175.800 -0.200 0.000 1.132 88 F CA 1.633 59.513 58.000 -0.200 0.000 1.191 88 F CB -0.949 37.868 39.000 -0.305 0.000 0.963 88 F HN 0.196 nan 8.300 nan 0.000 0.481 89 F N 0.854 120.662 119.950 -0.236 0.000 2.091 89 F HA -0.230 4.297 4.527 -0.000 0.000 0.299 89 F C 2.441 178.069 175.800 -0.286 0.000 1.103 89 F CA 1.916 59.716 58.000 -0.334 0.000 1.228 89 F CB -0.991 37.979 39.000 -0.050 0.000 0.984 89 F HN 0.019 nan 8.300 nan 0.000 0.477 90 I N -0.987 119.571 120.570 -0.019 0.000 2.264 90 I HA -0.350 3.820 4.170 -0.000 0.000 0.248 90 I C 2.366 178.401 176.117 -0.136 0.000 1.111 90 I CA 1.374 62.626 61.300 -0.080 0.000 1.382 90 I CB -0.576 37.339 38.000 -0.141 0.000 1.060 90 I HN 0.069 nan 8.210 nan 0.000 0.418 91 S N 0.733 116.311 115.700 -0.204 0.000 2.345 91 S HA -0.073 4.397 4.470 -0.000 0.000 0.220 91 S C 2.030 176.492 174.600 -0.230 0.000 1.031 91 S CA 1.063 59.141 58.200 -0.203 0.000 0.996 91 S CB -0.210 62.866 63.200 -0.207 0.000 0.882 91 S HN 0.322 nan 8.310 nan 0.000 0.445 92 I N 1.645 121.990 120.570 -0.374 0.000 2.208 92 I HA -0.215 3.955 4.170 -0.000 0.000 0.245 92 I C 2.111 178.125 176.117 -0.172 0.000 1.097 92 I CA 1.212 62.315 61.300 -0.328 0.000 1.363 92 I CB -0.497 37.201 38.000 -0.503 0.000 1.051 92 I HN 0.262 nan 8.210 nan 0.000 0.413 93 L N 0.453 121.598 121.223 -0.130 0.000 1.989 93 L HA -0.252 4.088 4.340 -0.000 0.000 0.211 93 L C 2.585 179.419 176.870 -0.061 0.000 1.071 93 L CA 1.714 56.515 54.840 -0.065 0.000 0.749 93 L CB -0.658 41.380 42.059 -0.035 0.000 0.890 93 L HN 0.200 nan 8.230 nan 0.000 0.431 94 K N 0.002 120.360 120.400 -0.070 0.000 2.057 94 K HA -0.155 4.165 4.320 -0.000 0.000 0.207 94 K C 2.119 178.686 176.600 -0.055 0.000 1.049 94 K CA 1.220 57.474 56.287 -0.055 0.000 0.931 94 K CB -0.137 32.328 32.500 -0.057 0.000 0.714 94 K HN 0.188 nan 8.250 nan 0.000 0.440 95 R N 0.492 120.948 120.500 -0.074 0.000 2.328 95 R HA -0.025 4.315 4.340 -0.000 0.000 0.207 95 R C 0.685 176.954 176.300 -0.052 0.000 1.056 95 R CA 1.175 57.236 56.100 -0.065 0.000 1.016 95 R CB 0.157 30.407 30.300 -0.084 0.000 0.872 95 R HN 0.144 nan 8.270 nan 0.000 0.471 96 S N -2.328 113.343 115.700 -0.049 0.000 3.025 96 S HA 0.111 4.581 4.470 -0.000 0.000 0.251 96 S C 0.765 175.349 174.600 -0.027 0.000 0.954 96 S CA -0.562 57.616 58.200 -0.037 0.000 1.092 96 S CB 0.950 64.126 63.200 -0.039 0.000 1.079 96 S HN 0.022 nan 8.310 nan 0.000 0.543 97 S N 2.725 118.409 115.700 -0.026 0.000 2.400 97 S HA -0.154 4.316 4.470 -0.000 0.000 0.232 97 S C 2.050 176.642 174.600 -0.014 0.000 1.025 97 S CA 1.900 60.089 58.200 -0.019 0.000 0.993 97 S CB -0.576 62.612 63.200 -0.018 0.000 0.808 97 S HN 0.877 nan 8.310 nan 0.000 0.478 98 S N 0.164 115.855 115.700 -0.015 0.000 2.547 98 S HA 0.266 4.736 4.470 -0.000 0.000 0.235 98 S C 0.873 175.468 174.600 -0.009 0.000 0.980 98 S CA 0.576 58.769 58.200 -0.011 0.000 0.941 98 S CB -0.176 63.017 63.200 -0.012 0.000 0.763 98 S HN 0.633 nan 8.310 nan 0.000 0.532 99 A N 0.622 123.436 122.820 -0.010 0.000 2.795 99 A HA 0.628 4.948 4.320 -0.000 0.000 0.282 99 A C -0.475 177.106 177.584 -0.005 0.000 0.964 99 A CA -0.777 51.256 52.037 -0.008 0.000 1.045 99 A CB -0.129 18.865 19.000 -0.010 0.000 1.174 99 A HN 0.667 nan 8.150 nan 0.000 0.493 100 L N -3.783 117.439 121.223 -0.003 0.000 2.592 100 L HA 0.880 5.220 4.340 -0.000 0.000 0.258 100 L C -0.692 176.181 176.870 0.006 0.000 0.926 100 L CA -0.378 54.463 54.840 0.003 0.000 0.885 100 L CB 0.880 42.940 42.059 0.002 0.000 1.380 100 L HN -0.038 nan 8.230 nan 0.000 0.415 101 T N -0.479 114.084 114.554 0.014 0.000 2.696 101 T HA 0.940 5.290 4.350 -0.000 0.000 0.291 101 T C 0.324 175.046 174.700 0.038 0.000 1.095 101 T CA -0.067 62.044 62.100 0.017 0.000 1.026 101 T CB 1.508 70.383 68.868 0.013 0.000 1.390 101 T HN 1.713 nan 8.240 nan 0.000 0.513 102 G N 0.594 109.417 108.800 0.039 0.000 2.527 102 G HA2 -0.302 3.658 3.960 -0.000 0.000 0.268 102 G HA3 -0.302 3.658 3.960 -0.000 0.000 0.268 102 G C 0.446 175.394 174.900 0.080 0.000 1.175 102 G CA 0.999 46.148 45.100 0.081 0.000 0.962 102 G HN 0.878 nan 8.290 nan 0.000 0.560 103 H N 0.260 119.322 119.070 -0.015 0.000 2.352 103 H HA 0.081 4.637 4.556 -0.000 0.000 0.299 103 H C 2.472 177.787 175.328 -0.022 0.000 1.097 103 H CA 1.641 57.678 56.048 -0.019 0.000 1.311 103 H CB -0.331 29.418 29.762 -0.022 0.000 1.377 103 H HN 0.312 nan 8.280 nan 0.000 0.504 104 L N 0.519 121.811 121.223 0.115 0.000 2.834 104 L HA -0.052 4.288 4.340 -0.000 0.000 0.252 104 L C 2.048 178.931 176.870 0.023 0.000 1.152 104 L CA 0.649 55.519 54.840 0.050 0.000 0.898 104 L CB -0.103 41.977 42.059 0.034 0.000 1.078 104 L HN 0.266 nan 8.230 nan 0.000 0.439 105 R N -0.860 119.649 120.500 0.015 0.000 2.561 105 R HA 0.043 4.383 4.340 -0.000 0.000 0.213 105 R C 1.602 177.893 176.300 -0.015 0.000 0.885 105 R CA 0.104 56.203 56.100 -0.003 0.000 1.002 105 R CB 0.448 30.746 30.300 -0.004 0.000 1.432 105 R HN 0.253 nan 8.270 nan 0.000 0.651 106 E N 0.910 121.092 120.200 -0.029 0.000 2.170 106 E HA -0.103 4.247 4.350 -0.000 0.000 0.191 106 E C 1.700 178.279 176.600 -0.036 0.000 0.981 106 E CA 0.655 57.026 56.400 -0.048 0.000 0.830 106 E CB 0.117 29.759 29.700 -0.097 0.000 0.775 106 E HN 0.106 nan 8.360 nan 0.000 0.470 107 L N 1.291 122.500 121.223 -0.022 0.000 2.042 107 L HA -0.172 4.168 4.340 -0.000 0.000 0.210 107 L C 2.069 178.931 176.870 -0.014 0.000 1.076 107 L CA 1.420 56.250 54.840 -0.016 0.000 0.749 107 L CB -0.455 41.602 42.059 -0.003 0.000 0.893 107 L HN 0.143 nan 8.230 nan 0.000 0.432 108 L N -0.412 120.805 121.223 -0.009 0.000 1.976 108 L HA -0.196 4.144 4.340 -0.000 0.000 0.209 108 L C 2.656 179.526 176.870 -0.000 0.000 1.071 108 L CA 2.687 57.523 54.840 -0.006 0.000 0.746 108 L CB -1.271 40.782 42.059 -0.010 0.000 0.890 108 L HN 0.608 nan 8.230 nan 0.000 0.432 109 T N -3.646 110.906 114.554 -0.004 0.000 2.737 109 T HA -0.233 4.117 4.350 -0.000 0.000 0.269 109 T C 1.725 176.428 174.700 0.005 0.000 1.040 109 T CA 1.964 64.064 62.100 -0.000 0.000 1.142 109 T CB -1.548 67.315 68.868 -0.009 0.000 0.861 109 T HN 0.621 nan 8.240 nan 0.000 0.456 110 T N -0.177 114.375 114.554 -0.004 0.000 2.942 110 T HA 0.176 4.526 4.350 -0.000 0.000 0.265 110 T C 1.835 176.545 174.700 0.017 0.000 1.062 110 T CA 0.338 62.437 62.100 -0.002 0.000 1.139 110 T CB -0.507 68.351 68.868 -0.018 0.000 0.883 110 T HN 0.188 nan 8.240 nan 0.000 0.468 111 L N 1.374 122.609 121.223 0.020 0.000 2.156 111 L HA 0.185 4.525 4.340 -0.000 0.000 0.208 111 L C 2.482 179.409 176.870 0.095 0.000 1.095 111 L CA 1.501 56.367 54.840 0.044 0.000 0.770 111 L CB -0.607 41.464 42.059 0.019 0.000 0.914 111 L HN 0.302 nan 8.230 nan 0.000 0.439 112 E N -1.235 119.012 120.200 0.079 0.000 2.072 112 E HA -0.182 4.168 4.350 -0.000 0.000 0.191 112 E C 1.929 178.619 176.600 0.151 0.000 0.985 112 E CA 1.725 58.200 56.400 0.125 0.000 0.801 112 E CB -0.200 29.546 29.700 0.076 0.000 0.750 112 E HN 0.607 nan 8.360 nan 0.000 0.452 113 T N 0.992 115.596 114.554 0.082 0.000 2.759 113 T HA -0.181 4.169 4.350 -0.000 0.000 0.269 113 T C 1.968 176.699 174.700 0.051 0.000 1.042 113 T CA 0.983 63.113 62.100 0.050 0.000 1.140 113 T CB -0.297 68.579 68.868 0.014 0.000 0.864 113 T HN 0.044 nan 8.240 nan 0.000 0.455 114 L N 0.144 121.416 121.223 0.083 0.000 2.027 114 L HA 0.040 4.380 4.340 -0.000 0.000 0.206 114 L C 2.349 179.349 176.870 0.216 0.000 1.074 114 L CA 1.551 56.449 54.840 0.096 0.000 0.745 114 L CB -1.187 40.952 42.059 0.132 0.000 0.898 114 L HN 0.247 nan 8.230 nan 0.000 0.433 115 Y N 0.728 121.116 120.300 0.145 0.000 2.193 115 Y HA -0.110 4.440 4.550 -0.000 0.000 0.285 115 Y C 2.109 178.116 175.900 0.178 0.000 1.166 115 Y CA 1.668 59.884 58.100 0.193 0.000 1.181 115 Y CB -0.744 37.786 38.460 0.116 0.000 0.976 115 Y HN 0.246 nan 8.280 nan 0.000 0.520 116 G N -1.592 107.234 108.800 0.043 0.000 3.088 116 G HA2 -0.018 3.942 3.960 -0.000 0.000 0.212 116 G HA3 -0.018 3.942 3.960 -0.000 0.000 0.212 116 G C 1.449 176.299 174.900 -0.084 0.000 1.173 116 G CA 0.575 45.631 45.100 -0.073 0.000 0.779 116 G HN 0.491 nan 8.290 nan 0.000 0.540 117 S N -0.437 115.197 115.700 -0.110 0.000 2.478 117 S HA 0.310 4.780 4.470 -0.000 0.000 0.222 117 S C 0.464 174.863 174.600 -0.334 0.000 1.008 117 S CA -0.444 57.609 58.200 -0.246 0.000 0.928 117 S CB -0.130 62.854 63.200 -0.359 0.000 0.781 117 S HN 0.025 nan 8.310 nan 0.000 0.518 118 F N 3.292 123.182 119.950 -0.100 0.000 2.375 118 F HA 0.539 5.066 4.527 -0.000 0.000 0.333 118 F C 0.822 176.546 175.800 -0.126 0.000 1.104 118 F CA -0.643 57.300 58.000 -0.095 0.000 1.149 118 F CB 1.385 40.336 39.000 -0.082 0.000 1.190 118 F HN 0.137 nan 8.300 nan 0.000 0.533 119 S N 1.194 116.954 115.700 0.099 0.000 2.566 119 S HA 0.469 4.939 4.470 -0.000 0.000 0.324 119 S C 0.183 174.763 174.600 -0.034 0.000 1.081 119 S CA -0.801 57.395 58.200 -0.007 0.000 1.105 119 S CB 1.027 64.208 63.200 -0.031 0.000 0.981 119 S HN 0.356 nan 8.310 nan 0.000 0.464 120 V N 2.929 122.786 119.914 -0.096 0.000 2.244 120 V HA -0.145 3.975 4.120 -0.000 0.000 0.244 120 V C 2.235 178.084 176.094 -0.407 0.000 1.042 120 V CA 1.958 64.155 62.300 -0.172 0.000 1.006 120 V CB -1.254 30.481 31.823 -0.146 0.000 0.641 120 V HN 0.895 nan 8.190 nan 0.000 0.446 121 E N 0.950 120.863 120.200 -0.478 0.000 2.448 121 E HA -0.223 4.127 4.350 -0.000 0.000 0.203 121 E C 1.273 177.513 176.600 -0.601 0.000 1.046 121 E CA 1.364 57.275 56.400 -0.815 0.000 0.871 121 E CB -0.566 28.982 29.700 -0.253 0.000 0.790 121 E HN 0.645 nan 8.360 nan 0.000 0.545 122 D N -0.557 119.652 120.400 -0.319 0.000 2.271 122 D HA 0.024 4.664 4.640 -0.000 0.000 0.206 122 D C 0.967 177.231 176.300 -0.059 0.000 0.967 122 D CA 0.243 54.172 54.000 -0.119 0.000 0.867 122 D CB 0.053 40.823 40.800 -0.050 0.000 0.960 122 D HN 0.094 nan 8.370 nan 0.000 0.509 123 L N 0.095 121.250 121.223 -0.114 0.000 2.549 123 L HA -0.038 4.302 4.340 -0.000 0.000 0.229 123 L C 1.062 178.024 176.870 0.154 0.000 1.158 123 L CA 0.710 55.593 54.840 0.072 0.000 0.842 123 L CB -0.571 41.530 42.059 0.070 0.000 0.952 123 L HN 0.022 nan 8.230 nan 0.000 0.452 124 F N -0.792 119.210 119.950 0.086 0.000 2.771 124 F HA 0.104 4.631 4.527 -0.000 0.000 0.299 124 F C 1.959 177.797 175.800 0.063 0.000 1.177 124 F CA 0.521 58.558 58.000 0.062 0.000 1.450 124 F CB -0.991 38.037 39.000 0.046 0.000 1.114 124 F HN 0.102 nan 8.300 nan 0.000 0.587 125 G N -1.176 107.765 108.800 0.236 0.000 2.735 125 G HA2 0.368 4.328 3.960 -0.000 0.000 0.204 125 G HA3 0.368 4.328 3.960 -0.000 0.000 0.204 125 G C 0.534 175.521 174.900 0.145 0.000 1.218 125 G CA 0.370 45.567 45.100 0.163 0.000 0.612 125 G HN 0.318 nan 8.290 nan 0.000 0.913 126 A N 0.823 123.738 122.820 0.159 0.000 2.483 126 A HA 0.414 4.734 4.320 -0.000 0.000 0.238 126 A C -0.117 177.615 177.584 0.246 0.000 1.070 126 A CA -0.174 51.970 52.037 0.179 0.000 0.770 126 A CB -0.097 19.007 19.000 0.172 0.000 1.008 126 A HN 0.308 nan 8.150 nan 0.000 0.497 127 N N 1.553 120.381 118.700 0.213 0.000 2.416 127 N HA 0.166 4.906 4.740 -0.000 0.000 0.271 127 N C 0.799 176.487 175.510 0.296 0.000 1.245 127 N CA 0.121 53.288 53.050 0.194 0.000 0.940 127 N CB 0.350 38.909 38.487 0.120 0.000 1.175 127 N HN 0.604 nan 8.380 nan 0.000 0.483 128 L N 1.460 122.794 121.223 0.185 0.000 2.362 128 L HA -0.065 4.275 4.340 -0.000 0.000 0.219 128 L C 0.577 177.498 176.870 0.086 0.000 1.134 128 L CA 0.871 55.712 54.840 0.003 0.000 0.807 128 L CB -0.163 41.849 42.059 -0.080 0.000 0.927 128 L HN 0.569 nan 8.230 nan 0.000 0.447 129 N N 0.102 118.901 118.700 0.166 0.000 2.558 129 N HA 0.047 4.787 4.740 -0.000 0.000 0.281 129 N C 0.810 176.392 175.510 0.120 0.000 1.219 129 N CA -0.253 52.915 53.050 0.198 0.000 0.942 129 N CB 0.344 38.897 38.487 0.110 0.000 1.241 129 N HN 0.069 nan 8.380 nan 0.000 0.511 130 R N 0.744 121.324 120.500 0.133 0.000 2.346 130 R HA 0.102 4.442 4.340 -0.000 0.000 0.225 130 R C -0.878 175.005 176.300 -0.695 0.000 0.987 130 R CA 0.410 56.379 56.100 -0.218 0.000 1.106 130 R CB -0.207 29.972 30.300 -0.201 0.000 1.090 130 R HN 0.343 nan 8.270 nan 0.000 0.502 131 Y N 0.000 120.397 120.300 0.162 0.000 2.660 131 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 131 Y CA 0.000 58.177 58.100 0.128 0.000 1.940 131 Y CB 0.000 38.571 38.460 0.184 0.000 1.050 131 Y HN 0.000 nan 8.280 nan 0.000 0.758