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_L 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 0.000 176.354 176.519 -0.275 0.000 1.175 24 W CA 0.000 57.248 57.345 -0.161 0.000 1.226 24 W CB 0.000 29.392 29.460 -0.114 0.000 1.126 25 A N -0.893 121.818 122.820 -0.181 0.000 4.258 25 A HA 0.727 5.047 4.320 0.000 0.000 0.158 25 A C -1.891 175.143 177.584 -0.918 0.000 0.780 25 A CA -0.102 51.537 52.037 -0.664 0.000 1.200 25 A CB 0.328 19.213 19.000 -0.193 0.000 2.104 25 A HN 0.238 nan 8.150 nan 0.000 0.922 26 Y N -0.331 119.971 120.300 0.002 0.000 2.581 26 Y HA 0.595 5.145 4.550 0.000 0.000 0.345 26 Y C -2.353 173.523 175.900 -0.039 0.000 1.036 26 Y CA -2.458 55.609 58.100 -0.054 0.000 1.042 26 Y CB 0.498 38.890 38.460 -0.113 0.000 1.289 26 Y HN 0.447 nan 8.280 nan 0.000 0.471 27 P HA 0.057 nan 4.420 nan 0.000 0.262 27 P C -0.395 176.879 177.300 -0.044 0.000 1.199 27 P CA 0.057 63.162 63.100 0.008 0.000 0.763 27 P CB 0.235 31.943 31.700 0.013 0.000 0.790 28 c N 3.508 121.989 118.600 -0.199 0.000 2.745 28 c HA 0.285 4.855 4.570 0.000 0.000 0.387 28 c C 1.778 175.664 174.090 -0.340 0.000 1.312 28 c CA -0.512 55.581 56.329 -0.393 0.000 2.204 28 c CB -0.521 41.401 42.510 -0.980 0.000 2.686 28 c HN 0.921 nan 8.230 nan 0.000 0.705 29 c N 0.240 118.740 118.600 -0.167 0.000 3.277 29 c HA 0.897 5.467 4.570 0.000 0.000 0.367 29 c C -0.709 173.551 174.090 0.284 0.000 1.949 29 c CA -0.545 55.823 56.329 0.065 0.000 1.428 29 c CB 1.049 43.592 42.510 0.054 0.000 2.409 29 c HN 0.972 nan 8.230 nan 0.000 0.460 30 H N -0.341 118.807 119.070 0.130 0.000 2.806 30 H HA 0.763 5.319 4.556 0.000 0.000 0.367 30 H C -0.688 174.664 175.328 0.039 0.000 1.136 30 H CA -0.089 56.017 56.048 0.098 0.000 1.178 30 H CB 1.897 31.716 29.762 0.094 0.000 1.718 30 H HN 0.951 nan 8.280 nan 0.000 0.540 31 V N 1.752 121.249 119.914 -0.695 0.000 3.158 31 V HA 0.857 4.977 4.120 0.000 0.000 0.315 31 V C -0.542 175.249 176.094 -0.505 0.000 1.148 31 V CA -0.771 61.263 62.300 -0.443 0.000 1.042 31 V CB 1.848 33.527 31.823 -0.240 0.000 1.101 31 V HN 0.932 nan 8.190 nan 0.000 0.448 32 T N 0.366 114.787 114.554 -0.222 0.000 3.159 32 T HA 0.326 4.676 4.350 0.000 0.000 0.343 32 T C -0.733 173.921 174.700 -0.076 0.000 1.364 32 T CA -0.605 61.423 62.100 -0.120 0.000 1.102 32 T CB 1.585 70.429 68.868 -0.039 0.000 1.263 32 T HN 0.808 nan 8.240 nan 0.000 0.477 33 Q N 0.787 120.552 119.800 -0.058 0.000 2.469 33 Q HA 0.168 4.508 4.340 0.000 0.000 0.279 33 Q C -0.677 175.302 176.000 -0.035 0.000 1.097 33 Q CA -0.094 55.680 55.803 -0.047 0.000 0.951 33 Q CB 0.325 29.042 28.738 -0.036 0.000 1.297 33 Q HN 0.336 nan 8.270 nan 0.000 0.465 34 L N 3.508 124.709 121.223 -0.037 0.000 2.360 34 L HA 0.156 4.496 4.340 0.000 0.000 0.265 34 L C -0.159 176.698 176.870 -0.021 0.000 1.066 34 L CA 0.045 54.868 54.840 -0.027 0.000 0.929 34 L CB 0.551 42.586 42.059 -0.041 0.000 1.306 34 L HN 0.427 nan 8.230 nan 0.000 0.434 35 R N 3.339 123.832 120.500 -0.011 0.000 4.154 35 R HA 0.364 4.704 4.340 0.000 0.000 0.186 35 R C 0.591 176.890 176.300 -0.002 0.000 1.750 35 R CA 0.467 56.562 56.100 -0.008 0.000 1.431 35 R CB -1.017 29.280 30.300 -0.005 0.000 1.383 35 R HN 0.551 nan 8.270 nan 0.000 0.788 36 A N 1.453 124.272 122.820 -0.003 0.000 2.869 36 A HA -0.261 4.059 4.320 0.000 0.000 0.280 36 A C 1.435 179.034 177.584 0.026 0.000 1.458 36 A CA 1.450 53.492 52.037 0.007 0.000 0.776 36 A CB -1.821 17.181 19.000 0.003 0.000 1.028 36 A HN 0.853 nan 8.150 nan 0.000 0.547 37 Q N -1.651 118.172 119.800 0.038 0.000 2.425 37 Q HA 0.152 4.492 4.340 0.000 0.000 0.204 37 Q C 1.167 177.238 176.000 0.118 0.000 0.933 37 Q CA 1.197 57.032 55.803 0.053 0.000 0.939 37 Q CB 0.003 28.767 28.738 0.042 0.000 1.044 37 Q HN 1.084 nan 8.270 nan 0.000 0.513 38 H N -1.492 117.567 119.070 -0.018 0.000 1.809 38 H HA -0.001 4.555 4.556 0.000 0.000 0.118 38 H C 0.690 176.002 175.328 -0.026 0.000 1.043 38 H CA 0.658 56.695 56.048 -0.019 0.000 0.473 38 H CB 0.286 30.038 29.762 -0.016 0.000 0.351 38 H HN 0.115 nan 8.280 nan 0.000 0.227 39 L N -0.229 120.966 121.223 -0.048 0.000 3.159 39 L HA -0.327 4.013 4.340 0.000 0.000 0.370 39 L C -0.168 176.551 176.870 -0.253 0.000 1.458 39 L CA 1.309 56.069 54.840 -0.135 0.000 3.093 39 L CB -1.136 40.875 42.059 -0.080 0.000 1.152 39 L HN 0.286 nan 8.230 nan 0.000 0.779 40 L N -1.076 119.907 121.223 -0.401 0.000 3.546 40 L HA -0.100 4.240 4.340 0.000 0.000 0.668 40 L C 0.767 177.514 176.870 -0.206 0.000 1.139 40 L CA 1.295 55.920 54.840 -0.358 0.000 1.122 40 L CB -1.665 40.178 42.059 -0.360 0.000 1.545 40 L HN 0.466 nan 8.230 nan 0.000 0.851 41 A N 1.636 124.362 122.820 -0.156 0.000 2.267 41 A HA 0.468 4.788 4.320 0.000 0.000 0.276 41 A C 1.383 178.888 177.584 -0.132 0.000 1.336 41 A CA 0.372 52.327 52.037 -0.138 0.000 0.815 41 A CB 0.139 19.079 19.000 -0.100 0.000 1.256 41 A HN 0.626 nan 8.150 nan 0.000 0.512 42 L N -0.641 120.505 121.223 -0.129 0.000 2.551 42 L HA -0.083 4.257 4.340 0.000 0.000 0.228 42 L C 2.089 178.928 176.870 -0.052 0.000 1.153 42 L CA 0.576 55.356 54.840 -0.099 0.000 0.851 42 L CB -0.327 41.680 42.059 -0.086 0.000 0.959 42 L HN 0.701 nan 8.230 nan 0.000 0.451 43 E N 0.183 120.350 120.200 -0.054 0.000 2.001 43 E HA -0.217 4.133 4.350 0.000 0.000 0.193 43 E C 1.635 178.218 176.600 -0.029 0.000 0.994 43 E CA 1.546 57.927 56.400 -0.032 0.000 0.815 43 E CB -0.389 29.294 29.700 -0.029 0.000 0.770 43 E HN 0.627 nan 8.360 nan 0.000 0.453 44 N N 0.522 119.197 118.700 -0.043 0.000 2.142 44 N HA -0.045 4.695 4.740 0.000 0.000 0.186 44 N C 0.779 176.266 175.510 -0.038 0.000 1.023 44 N CA 0.194 53.223 53.050 -0.035 0.000 0.852 44 N CB -0.076 38.379 38.487 -0.053 0.000 0.998 44 N HN 0.067 nan 8.380 nan 0.000 0.424 45 I N 0.311 120.848 120.570 -0.055 0.000 2.892 45 I HA -0.074 4.096 4.170 0.000 0.000 0.287 45 I C 0.957 177.057 176.117 -0.027 0.000 1.205 45 I CA 0.366 61.638 61.300 -0.047 0.000 1.409 45 I CB 0.876 38.841 38.000 -0.058 0.000 1.367 45 I HN 0.152 nan 8.210 nan 0.000 0.597 46 S N 0.322 116.002 115.700 -0.034 0.000 2.551 46 S HA 0.213 4.683 4.470 0.000 0.000 0.276 46 S C -0.199 174.356 174.600 -0.074 0.000 1.051 46 S CA -0.568 57.613 58.200 -0.032 0.000 1.377 46 S CB 0.388 63.573 63.200 -0.025 0.000 1.208 46 S HN 0.647 nan 8.310 nan 0.000 0.656 47 D N 1.101 121.427 120.400 -0.123 0.000 2.780 47 D HA 0.579 5.219 4.640 0.000 0.000 0.242 47 D C -1.314 174.779 176.300 -0.345 0.000 1.135 47 D CA -0.223 53.614 54.000 -0.271 0.000 0.859 47 D CB 2.254 42.875 40.800 -0.298 0.000 1.530 47 D HN 0.257 nan 8.370 nan 0.000 0.493 48 I N 2.560 122.844 120.570 -0.477 0.000 2.529 48 I HA 0.183 4.353 4.170 0.000 0.000 0.284 48 I C -1.253 174.577 176.117 -0.478 0.000 1.088 48 I CA -0.729 60.349 61.300 -0.371 0.000 1.062 48 I CB 1.360 39.270 38.000 -0.152 0.000 1.218 48 I HN 0.173 nan 8.210 nan 0.000 0.442 49 Y N 6.273 126.448 120.300 -0.208 0.000 2.326 49 Y HA 0.582 5.132 4.550 0.000 0.000 0.337 49 Y C 0.054 175.894 175.900 -0.100 0.000 1.023 49 Y CA -0.492 57.435 58.100 -0.289 0.000 1.143 49 Y CB 1.083 38.961 38.460 -0.970 0.000 1.183 49 Y HN 0.302 nan 8.280 nan 0.000 0.485 50 L N 3.995 125.342 121.223 0.207 0.000 2.322 50 L HA 0.776 5.116 4.340 0.000 0.000 0.269 50 L C -0.165 176.899 176.870 0.323 0.000 1.012 50 L CA -1.421 53.549 54.840 0.216 0.000 0.815 50 L CB 1.715 43.861 42.059 0.145 0.000 1.295 50 L HN 0.439 nan 8.230 nan 0.000 0.438 51 V N -1.742 118.359 119.914 0.311 0.000 3.193 51 V HA 0.753 4.873 4.120 0.000 0.000 0.320 51 V C 0.128 176.439 176.094 0.361 0.000 1.112 51 V CA -0.648 61.848 62.300 0.327 0.000 1.026 51 V CB 1.568 33.597 31.823 0.343 0.000 1.128 51 V HN 0.872 nan 8.190 nan 0.000 0.452 52 S N 0.465 116.328 115.700 0.272 0.000 2.690 52 S HA 0.319 4.789 4.470 0.000 0.000 0.291 52 S C 0.592 175.201 174.600 0.015 0.000 1.138 52 S CA -0.181 58.094 58.200 0.125 0.000 1.013 52 S CB 1.075 64.321 63.200 0.077 0.000 1.053 52 S HN 1.111 nan 8.310 nan 0.000 0.539 53 N N 0.364 118.832 118.700 -0.386 0.000 2.523 53 N HA -0.099 4.641 4.740 0.000 0.000 0.208 53 N C 0.549 175.974 175.510 -0.141 0.000 1.313 53 N CA 0.439 53.145 53.050 -0.573 0.000 0.853 53 N CB -0.574 37.513 38.487 -0.666 0.000 1.090 53 N HN 0.938 nan 8.380 nan 0.000 0.463 54 Q N -3.518 116.300 119.800 0.030 0.000 1.687 54 Q HA -0.035 4.305 4.340 0.000 0.000 0.173 54 Q C 1.068 177.123 176.000 0.092 0.000 0.704 54 Q CA 0.200 56.031 55.803 0.045 0.000 0.762 54 Q CB -0.625 28.128 28.738 0.024 0.000 1.202 54 Q HN 0.040 nan 8.270 nan 0.000 0.384 55 T N 0.566 115.272 114.554 0.254 0.000 2.502 55 T HA -0.186 4.164 4.350 0.000 0.000 0.258 55 T C 1.695 176.474 174.700 0.131 0.000 1.146 55 T CA 2.248 64.525 62.100 0.293 0.000 1.208 55 T CB -0.577 68.554 68.868 0.437 0.000 0.864 55 T HN 0.524 nan 8.240 nan 0.000 0.402 56 c N 0.764 119.464 118.600 0.166 0.000 7.308 56 c HA 0.271 4.841 4.570 0.000 0.000 0.282 56 c C 1.313 175.463 174.090 0.100 0.000 1.251 56 c CA 0.817 57.234 56.329 0.147 0.000 1.960 56 c CB -0.733 41.899 42.510 0.203 0.000 1.904 56 c HN 0.869 nan 8.230 nan 0.000 0.355 57 D N -1.756 118.650 120.400 0.009 0.000 3.118 57 D HA 0.333 4.973 4.640 0.000 0.000 0.259 57 D C 0.547 176.552 176.300 -0.490 0.000 1.292 57 D CA 0.831 54.681 54.000 -0.250 0.000 0.784 57 D CB -0.278 40.313 40.800 -0.349 0.000 1.413 57 D HN 0.722 nan 8.370 nan 0.000 0.583 58 G N 0.765 109.497 108.800 -0.114 0.000 2.302 58 G HA2 -0.331 3.629 3.960 0.000 0.000 0.263 58 G HA3 -0.331 3.629 3.960 0.000 0.000 0.263 58 G C 0.249 175.331 174.900 0.304 0.000 0.995 58 G CA 0.367 45.499 45.100 0.054 0.000 0.622 58 G HN 0.366 nan 8.290 nan 0.000 0.538 59 F N 2.170 122.272 119.950 0.254 0.000 2.502 59 F HA 0.549 5.076 4.527 0.000 0.000 0.371 59 F C 1.185 176.981 175.800 -0.005 0.000 1.083 59 F CA -0.734 57.345 58.000 0.131 0.000 1.174 59 F CB 1.202 40.312 39.000 0.184 0.000 1.096 59 F HN 0.045 nan 8.300 nan 0.000 0.545 60 S N 6.048 121.586 115.700 -0.270 0.000 2.700 60 S HA 0.451 4.921 4.470 0.000 0.000 0.321 60 S C -0.321 174.133 174.600 -0.243 0.000 1.161 60 S CA -0.481 57.187 58.200 -0.887 0.000 1.078 60 S CB -0.857 61.475 63.200 -1.446 0.000 1.302 60 S HN 0.499 nan 8.310 nan 0.000 0.540 61 L N 3.667 124.878 121.223 -0.022 0.000 2.334 61 L HA 0.900 5.240 4.340 0.000 0.000 0.270 61 L C 0.134 177.044 176.870 0.067 0.000 1.018 61 L CA -0.830 54.037 54.840 0.045 0.000 0.811 61 L CB 1.842 43.969 42.059 0.114 0.000 1.271 61 L HN 0.626 nan 8.230 nan 0.000 0.443 62 A N 0.789 123.638 122.820 0.047 0.000 2.498 62 A HA 0.817 5.137 4.320 0.000 0.000 0.298 62 A C -1.122 176.478 177.584 0.026 0.000 1.075 62 A CA -0.483 51.585 52.037 0.051 0.000 0.714 62 A CB 1.904 20.932 19.000 0.046 0.000 1.299 62 A HN 0.531 nan 8.150 nan 0.000 0.407 63 S N 0.972 116.682 115.700 0.015 0.000 2.498 63 S HA 0.534 5.004 4.470 0.000 0.000 0.317 63 S C -0.731 173.866 174.600 -0.005 0.000 1.090 63 S CA -0.374 57.833 58.200 0.011 0.000 1.089 63 S CB 0.719 63.925 63.200 0.010 0.000 0.997 63 S HN 0.516 nan 8.310 nan 0.000 0.470 64 L N 3.907 125.121 121.223 -0.015 0.000 2.270 64 L HA 0.405 4.745 4.340 0.000 0.000 0.286 64 L C -0.448 176.406 176.870 -0.026 0.000 1.059 64 L CA -0.576 54.241 54.840 -0.038 0.000 0.839 64 L CB 0.165 42.194 42.059 -0.051 0.000 1.221 64 L HN 0.481 nan 8.230 nan 0.000 0.431 65 N N 1.824 120.502 118.700 -0.037 0.000 2.421 65 N HA 0.467 5.207 4.740 0.000 0.000 0.285 65 N C -0.800 174.696 175.510 -0.024 0.000 1.027 65 N CA -0.315 52.734 53.050 -0.002 0.000 0.918 65 N CB 1.860 40.382 38.487 0.058 0.000 1.152 65 N HN 0.495 nan 8.380 nan 0.000 0.485 66 S N 1.011 116.707 115.700 -0.006 0.000 2.677 66 S HA 0.541 5.011 4.470 0.000 0.000 0.283 66 S C -3.095 171.512 174.600 0.011 0.000 1.159 66 S CA -1.376 56.819 58.200 -0.008 0.000 1.001 66 S CB 2.362 65.548 63.200 -0.022 0.000 1.032 66 S HN 0.256 nan 8.310 nan 0.000 0.487 67 P HA 0.216 nan 4.420 nan 0.000 0.271 67 P C -0.712 176.602 177.300 0.023 0.000 1.216 67 P CA -0.284 62.828 63.100 0.019 0.000 0.771 67 P CB 0.798 32.507 31.700 0.014 0.000 0.864 68 K N 3.089 123.505 120.400 0.027 0.000 2.132 68 K HA 0.180 4.500 4.320 0.000 0.000 0.241 68 K C 0.828 177.440 176.600 0.021 0.000 1.000 68 K CA -0.392 55.913 56.287 0.030 0.000 0.911 68 K CB 0.730 33.250 32.500 0.033 0.000 1.093 68 K HN 0.565 nan 8.250 nan 0.000 0.460 69 N N -1.037 117.674 118.700 0.018 0.000 1.742 69 N HA -0.322 4.418 4.740 0.000 0.000 0.162 69 N C 0.845 176.362 175.510 0.011 0.000 0.678 69 N CA 1.255 54.312 53.050 0.012 0.000 1.210 69 N CB -1.423 37.070 38.487 0.010 0.000 1.358 69 N HN 0.710 nan 8.380 nan 0.000 0.440 70 G N -0.449 108.356 108.800 0.010 0.000 2.571 70 G HA2 0.394 4.354 3.960 0.000 0.000 0.225 70 G HA3 0.394 4.354 3.960 0.000 0.000 0.225 70 G C 0.466 175.371 174.900 0.009 0.000 1.731 70 G CA 0.987 46.092 45.100 0.008 0.000 0.858 70 G HN 0.690 nan 8.290 nan 0.000 0.611 71 S N -0.067 115.638 115.700 0.009 0.000 2.561 71 S HA 0.309 4.779 4.470 0.000 0.000 0.282 71 S C 0.182 174.790 174.600 0.012 0.000 1.123 71 S CA -0.665 57.540 58.200 0.009 0.000 1.011 71 S CB 0.330 63.535 63.200 0.008 0.000 1.244 71 S HN 0.138 nan 8.310 nan 0.000 0.503 72 N N 2.051 120.759 118.700 0.014 0.000 3.027 72 N HA 0.047 4.787 4.740 0.000 0.000 0.309 72 N C 0.657 176.178 175.510 0.017 0.000 1.222 72 N CA 0.155 53.215 53.050 0.018 0.000 1.187 72 N CB 0.088 38.587 38.487 0.021 0.000 1.458 72 N HN 0.655 nan 8.380 nan 0.000 0.535 73 Q N 0.522 120.331 119.800 0.016 0.000 2.225 73 Q HA 0.091 4.431 4.340 0.000 0.000 0.193 73 Q C -0.278 175.732 176.000 0.017 0.000 0.990 73 Q CA 0.391 56.203 55.803 0.015 0.000 0.841 73 Q CB 0.307 29.052 28.738 0.012 0.000 0.941 73 Q HN 0.297 nan 8.270 nan 0.000 0.516 74 L N 2.253 123.487 121.223 0.018 0.000 2.318 74 L HA 0.406 4.746 4.340 0.000 0.000 0.277 74 L C -1.460 175.424 176.870 0.024 0.000 1.008 74 L CA -0.521 54.331 54.840 0.020 0.000 0.846 74 L CB 1.720 43.790 42.059 0.018 0.000 1.220 74 L HN -0.017 nan 8.230 nan 0.000 0.423 75 V N 6.090 126.020 119.914 0.027 0.000 2.406 75 V HA 0.358 4.478 4.120 0.000 0.000 0.272 75 V C 0.384 176.498 176.094 0.033 0.000 1.043 75 V CA -0.599 61.720 62.300 0.032 0.000 0.915 75 V CB 1.290 33.136 31.823 0.038 0.000 0.988 75 V HN 0.467 nan 8.190 nan 0.000 0.466 76 I N 4.125 124.716 120.570 0.034 0.000 2.371 76 I HA 0.291 4.461 4.170 0.000 0.000 0.290 76 I C 0.459 176.593 176.117 0.029 0.000 1.028 76 I CA 0.639 61.961 61.300 0.036 0.000 1.345 76 I CB 1.392 39.422 38.000 0.051 0.000 1.407 76 I HN 0.664 nan 8.210 nan 0.000 0.501 77 S N 8.150 123.866 115.700 0.028 0.000 2.774 77 S HA 0.597 5.067 4.470 0.000 0.000 0.297 77 S C -0.425 174.184 174.600 0.016 0.000 1.143 77 S CA -0.842 57.373 58.200 0.024 0.000 1.090 77 S CB 0.532 63.752 63.200 0.032 0.000 1.019 77 S HN 0.729 nan 8.310 nan 0.000 0.482 78 R N 1.997 122.498 120.500 0.003 0.000 2.803 78 R HA 0.740 5.080 4.340 0.000 0.000 0.276 78 R C -0.660 175.634 176.300 -0.012 0.000 0.978 78 R CA -0.767 55.331 56.100 -0.003 0.000 0.939 78 R CB 0.556 30.849 30.300 -0.011 0.000 1.179 78 R HN 0.446 nan 8.270 nan 0.000 0.472 79 c N 1.291 119.884 118.600 -0.012 0.000 2.605 79 c HA 0.783 5.353 4.570 0.000 0.000 0.404 79 c C 0.291 174.358 174.090 -0.039 0.000 1.284 79 c CA 0.405 56.723 56.329 -0.018 0.000 2.199 79 c CB 0.337 42.839 42.510 -0.013 0.000 2.647 79 c HN 0.873 nan 8.230 nan 0.000 0.604 80 A N 3.653 126.452 122.820 -0.035 0.000 2.530 80 A HA 0.608 4.928 4.320 0.000 0.000 0.288 80 A C -0.761 176.798 177.584 -0.040 0.000 1.172 80 A CA -0.505 51.504 52.037 -0.047 0.000 0.733 80 A CB 0.787 19.761 19.000 -0.043 0.000 1.320 80 A HN 0.814 nan 8.150 nan 0.000 0.419 81 N N 0.481 119.153 118.700 -0.046 0.000 2.406 81 N HA 0.221 4.961 4.740 0.000 0.000 0.251 81 N C 1.238 176.735 175.510 -0.021 0.000 1.069 81 N CA 0.719 53.742 53.050 -0.045 0.000 0.947 81 N CB 1.388 39.847 38.487 -0.048 0.000 1.111 81 N HN 0.753 nan 8.380 nan 0.000 0.497 82 G N 4.386 113.163 108.800 -0.040 0.000 2.628 82 G HA2 -0.259 3.701 3.960 0.000 0.000 0.217 82 G HA3 -0.259 3.701 3.960 0.000 0.000 0.217 82 G C 1.590 176.497 174.900 0.012 0.000 1.240 82 G CA 0.814 45.894 45.100 -0.033 0.000 0.792 82 G HN 0.634 nan 8.290 nan 0.000 0.593 83 L N 0.393 121.594 121.223 -0.036 0.000 2.010 83 L HA -0.235 4.105 4.340 0.000 0.000 0.219 83 L C 2.850 179.828 176.870 0.179 0.000 1.077 83 L CA 1.637 56.564 54.840 0.144 0.000 0.773 83 L CB -0.613 41.505 42.059 0.099 0.000 0.892 83 L HN 0.231 nan 8.230 nan 0.000 0.436 84 N N -0.288 118.466 118.700 0.091 0.000 2.084 84 N HA -0.150 4.590 4.740 0.000 0.000 0.190 84 N C 1.873 177.434 175.510 0.085 0.000 1.030 84 N CA 1.586 54.677 53.050 0.067 0.000 0.849 84 N CB -0.301 38.197 38.487 0.018 0.000 1.012 84 N HN 0.141 nan 8.380 nan 0.000 0.423 85 V N 1.329 121.301 119.914 0.096 0.000 2.233 85 V HA -0.191 3.929 4.120 0.000 0.000 0.247 85 V C 2.571 178.879 176.094 0.357 0.000 1.050 85 V CA 1.321 63.731 62.300 0.182 0.000 1.010 85 V CB -0.667 31.268 31.823 0.187 0.000 0.637 85 V HN 0.049 nan 8.190 nan 0.000 0.444 86 V N 1.102 121.182 119.914 0.277 0.000 2.324 86 V HA -0.286 3.834 4.120 0.000 0.000 0.250 86 V C 2.789 178.945 176.094 0.104 0.000 1.060 86 V CA 2.464 64.916 62.300 0.254 0.000 1.042 86 V CB -1.012 30.949 31.823 0.229 0.000 0.650 86 V HN 0.793 nan 8.190 nan 0.000 0.450 87 S N 0.398 116.072 115.700 -0.044 0.000 2.370 87 S HA -0.287 4.183 4.470 0.000 0.000 0.226 87 S C 1.970 176.528 174.600 -0.070 0.000 1.033 87 S CA 1.817 59.877 58.200 -0.234 0.000 1.011 87 S CB -0.875 62.201 63.200 -0.207 0.000 0.852 87 S HN 0.577 nan 8.310 nan 0.000 0.457 88 F N 2.067 121.948 119.950 -0.116 0.000 2.025 88 F HA -0.082 4.445 4.527 0.000 0.000 0.297 88 F C 1.819 177.505 175.800 -0.189 0.000 1.132 88 F CA 1.615 59.503 58.000 -0.186 0.000 1.191 88 F CB -0.916 37.911 39.000 -0.288 0.000 0.963 88 F HN 0.194 nan 8.300 nan 0.000 0.481 89 F N 0.841 120.661 119.950 -0.217 0.000 2.095 89 F HA -0.222 4.305 4.527 0.000 0.000 0.298 89 F C 2.433 178.070 175.800 -0.272 0.000 1.104 89 F CA 1.926 59.736 58.000 -0.316 0.000 1.232 89 F CB -0.977 38.006 39.000 -0.029 0.000 0.987 89 F HN 0.010 nan 8.300 nan 0.000 0.475 90 I N -0.957 119.611 120.570 -0.003 0.000 2.248 90 I HA -0.355 3.815 4.170 0.000 0.000 0.248 90 I C 2.375 178.416 176.117 -0.126 0.000 1.107 90 I CA 1.381 62.641 61.300 -0.067 0.000 1.373 90 I CB -0.576 37.348 38.000 -0.127 0.000 1.055 90 I HN 0.069 nan 8.210 nan 0.000 0.418 91 S N 0.713 116.295 115.700 -0.196 0.000 2.345 91 S HA -0.078 4.392 4.470 0.000 0.000 0.220 91 S C 2.029 176.494 174.600 -0.225 0.000 1.031 91 S CA 1.080 59.162 58.200 -0.198 0.000 0.996 91 S CB -0.214 62.864 63.200 -0.204 0.000 0.882 91 S HN 0.323 nan 8.310 nan 0.000 0.445 92 I N 1.626 121.975 120.570 -0.369 0.000 2.208 92 I HA -0.214 3.956 4.170 0.000 0.000 0.245 92 I C 2.110 178.126 176.117 -0.168 0.000 1.097 92 I CA 1.210 62.316 61.300 -0.324 0.000 1.363 92 I CB -0.504 37.197 38.000 -0.499 0.000 1.051 92 I HN 0.264 nan 8.210 nan 0.000 0.413 93 L N 0.461 121.610 121.223 -0.124 0.000 1.989 93 L HA -0.251 4.089 4.340 0.000 0.000 0.211 93 L C 2.591 179.427 176.870 -0.055 0.000 1.071 93 L CA 1.711 56.516 54.840 -0.059 0.000 0.749 93 L CB -0.653 41.390 42.059 -0.027 0.000 0.890 93 L HN 0.201 nan 8.230 nan 0.000 0.431 94 K N 0.009 120.371 120.400 -0.064 0.000 2.057 94 K HA -0.156 4.164 4.320 0.000 0.000 0.207 94 K C 2.126 178.695 176.600 -0.051 0.000 1.049 94 K CA 1.233 57.490 56.287 -0.051 0.000 0.931 94 K CB -0.145 32.324 32.500 -0.052 0.000 0.714 94 K HN 0.185 nan 8.250 nan 0.000 0.440 95 R N 0.525 120.983 120.500 -0.070 0.000 2.328 95 R HA -0.029 4.311 4.340 0.000 0.000 0.207 95 R C 0.697 176.967 176.300 -0.050 0.000 1.056 95 R CA 1.201 57.264 56.100 -0.063 0.000 1.016 95 R CB 0.141 30.391 30.300 -0.082 0.000 0.872 95 R HN 0.148 nan 8.270 nan 0.000 0.471 96 S N -2.289 113.383 115.700 -0.047 0.000 3.025 96 S HA 0.117 4.587 4.470 0.000 0.000 0.251 96 S C 0.743 175.328 174.600 -0.025 0.000 0.954 96 S CA -0.571 57.609 58.200 -0.034 0.000 1.092 96 S CB 0.977 64.154 63.200 -0.037 0.000 1.079 96 S HN 0.021 nan 8.310 nan 0.000 0.543 97 S N 2.684 118.370 115.700 -0.023 0.000 2.400 97 S HA -0.149 4.321 4.470 0.000 0.000 0.232 97 S C 2.051 176.644 174.600 -0.011 0.000 1.025 97 S CA 1.865 60.055 58.200 -0.016 0.000 0.993 97 S CB -0.570 62.621 63.200 -0.015 0.000 0.808 97 S HN 0.874 nan 8.310 nan 0.000 0.478 98 S N 0.198 115.891 115.700 -0.012 0.000 2.547 98 S HA 0.260 4.730 4.470 0.000 0.000 0.235 98 S C 0.884 175.480 174.600 -0.007 0.000 0.980 98 S CA 0.583 58.777 58.200 -0.009 0.000 0.941 98 S CB -0.186 63.008 63.200 -0.010 0.000 0.763 98 S HN 0.632 nan 8.310 nan 0.000 0.532 99 A N 0.608 123.424 122.820 -0.008 0.000 2.795 99 A HA 0.627 4.947 4.320 0.000 0.000 0.282 99 A C -0.469 177.114 177.584 -0.003 0.000 0.964 99 A CA -0.775 51.259 52.037 -0.006 0.000 1.045 99 A CB -0.124 18.872 19.000 -0.008 0.000 1.174 99 A HN 0.656 nan 8.150 nan 0.000 0.493 100 L N -3.778 117.445 121.223 -0.000 0.000 2.592 100 L HA 0.884 5.224 4.340 0.000 0.000 0.258 100 L C -0.681 176.194 176.870 0.009 0.000 0.926 100 L CA -0.378 54.466 54.840 0.006 0.000 0.885 100 L CB 0.888 42.950 42.059 0.005 0.000 1.380 100 L HN -0.038 nan 8.230 nan 0.000 0.415 101 T N -0.502 114.062 114.554 0.017 0.000 2.696 101 T HA 0.937 5.287 4.350 0.000 0.000 0.291 101 T C 0.328 175.052 174.700 0.040 0.000 1.095 101 T CA -0.067 62.045 62.100 0.020 0.000 1.026 101 T CB 1.490 70.367 68.868 0.015 0.000 1.390 101 T HN 1.700 nan 8.240 nan 0.000 0.513 102 G N 0.592 109.417 108.800 0.041 0.000 2.527 102 G HA2 -0.305 3.655 3.960 0.000 0.000 0.268 102 G HA3 -0.305 3.655 3.960 0.000 0.000 0.268 102 G C 0.450 175.398 174.900 0.080 0.000 1.175 102 G CA 1.011 46.160 45.100 0.082 0.000 0.962 102 G HN 0.879 nan 8.290 nan 0.000 0.560 103 H N 0.252 119.315 119.070 -0.012 0.000 2.352 103 H HA 0.082 4.638 4.556 0.000 0.000 0.299 103 H C 2.457 177.776 175.328 -0.016 0.000 1.097 103 H CA 1.628 57.667 56.048 -0.015 0.000 1.311 103 H CB -0.322 29.429 29.762 -0.019 0.000 1.377 103 H HN 0.309 nan 8.280 nan 0.000 0.504 104 L N 0.545 121.841 121.223 0.121 0.000 2.821 104 L HA -0.043 4.297 4.340 0.000 0.000 0.254 104 L C 2.026 178.913 176.870 0.029 0.000 1.151 104 L CA 0.636 55.510 54.840 0.057 0.000 0.937 104 L CB -0.098 41.984 42.059 0.040 0.000 1.141 104 L HN 0.267 nan 8.230 nan 0.000 0.425 105 R N -0.897 119.616 120.500 0.021 0.000 2.561 105 R HA 0.043 4.383 4.340 0.000 0.000 0.213 105 R C 1.575 177.869 176.300 -0.009 0.000 0.885 105 R CA 0.104 56.205 56.100 0.003 0.000 1.002 105 R CB 0.456 30.757 30.300 0.001 0.000 1.432 105 R HN 0.254 nan 8.270 nan 0.000 0.651 106 E N 0.902 121.088 120.200 -0.023 0.000 2.170 106 E HA -0.099 4.251 4.350 0.000 0.000 0.191 106 E C 1.700 178.283 176.600 -0.027 0.000 0.981 106 E CA 0.653 57.028 56.400 -0.041 0.000 0.830 106 E CB 0.123 29.769 29.700 -0.091 0.000 0.775 106 E HN 0.107 nan 8.360 nan 0.000 0.470 107 L N 1.301 122.516 121.223 -0.013 0.000 2.042 107 L HA -0.170 4.170 4.340 0.000 0.000 0.210 107 L C 2.077 178.948 176.870 0.000 0.000 1.076 107 L CA 1.420 56.258 54.840 -0.003 0.000 0.749 107 L CB -0.450 41.616 42.059 0.011 0.000 0.893 107 L HN 0.142 nan 8.230 nan 0.000 0.432 108 L N -0.392 120.833 121.223 0.003 0.000 1.976 108 L HA -0.196 4.144 4.340 0.000 0.000 0.209 108 L C 2.650 179.528 176.870 0.012 0.000 1.071 108 L CA 2.679 57.523 54.840 0.006 0.000 0.746 108 L CB -1.256 40.803 42.059 -0.000 0.000 0.890 108 L HN 0.610 nan 8.230 nan 0.000 0.432 109 T N -3.712 110.846 114.554 0.006 0.000 2.759 109 T HA -0.223 4.127 4.350 0.000 0.000 0.269 109 T C 1.721 176.431 174.700 0.017 0.000 1.042 109 T CA 1.901 64.008 62.100 0.011 0.000 1.140 109 T CB -1.512 67.356 68.868 0.000 0.000 0.864 109 T HN 0.617 nan 8.240 nan 0.000 0.455 110 T N -0.176 114.384 114.554 0.010 0.000 2.978 110 T HA 0.180 4.530 4.350 0.000 0.000 0.262 110 T C 1.830 176.551 174.700 0.036 0.000 1.063 110 T CA 0.317 62.424 62.100 0.012 0.000 1.140 110 T CB -0.501 68.364 68.868 -0.005 0.000 0.886 110 T HN 0.188 nan 8.240 nan 0.000 0.470 111 L N 1.358 122.605 121.223 0.040 0.000 2.156 111 L HA 0.192 4.532 4.340 0.000 0.000 0.208 111 L C 2.482 179.423 176.870 0.119 0.000 1.095 111 L CA 1.500 56.381 54.840 0.068 0.000 0.770 111 L CB -0.596 41.488 42.059 0.043 0.000 0.914 111 L HN 0.294 nan 8.230 nan 0.000 0.439 112 E N -1.218 119.040 120.200 0.098 0.000 2.072 112 E HA -0.185 4.165 4.350 0.000 0.000 0.191 112 E C 1.925 178.628 176.600 0.170 0.000 0.985 112 E CA 1.736 58.221 56.400 0.141 0.000 0.801 112 E CB -0.193 29.560 29.700 0.089 0.000 0.750 112 E HN 0.610 nan 8.360 nan 0.000 0.452 113 T N 0.930 115.546 114.554 0.102 0.000 2.833 113 T HA -0.175 4.175 4.350 0.000 0.000 0.269 113 T C 1.963 176.710 174.700 0.079 0.000 1.054 113 T CA 0.956 63.099 62.100 0.072 0.000 1.135 113 T CB -0.281 68.607 68.868 0.034 0.000 0.869 113 T HN 0.045 nan 8.240 nan 0.000 0.466 114 L N 0.140 121.431 121.223 0.113 0.000 2.027 114 L HA 0.048 4.388 4.340 0.000 0.000 0.206 114 L C 2.345 179.371 176.870 0.259 0.000 1.074 114 L CA 1.538 56.459 54.840 0.136 0.000 0.745 114 L CB -1.183 40.980 42.059 0.173 0.000 0.898 114 L HN 0.243 nan 8.230 nan 0.000 0.433 115 Y N 0.730 121.138 120.300 0.180 0.000 2.207 115 Y HA -0.105 4.445 4.550 0.000 0.000 0.287 115 Y C 2.102 178.127 175.900 0.208 0.000 1.156 115 Y CA 1.663 59.897 58.100 0.224 0.000 1.182 115 Y CB -0.725 37.819 38.460 0.140 0.000 0.979 115 Y HN 0.247 nan 8.280 nan 0.000 0.521 116 G N -1.594 107.251 108.800 0.075 0.000 3.088 116 G HA2 -0.013 3.947 3.960 0.000 0.000 0.212 116 G HA3 -0.013 3.947 3.960 0.000 0.000 0.212 116 G C 1.433 176.301 174.900 -0.053 0.000 1.173 116 G CA 0.565 45.639 45.100 -0.044 0.000 0.779 116 G HN 0.488 nan 8.290 nan 0.000 0.540 117 S N -0.452 115.205 115.700 -0.073 0.000 2.478 117 S HA 0.314 4.784 4.470 0.000 0.000 0.222 117 S C 0.450 174.872 174.600 -0.297 0.000 1.008 117 S CA -0.455 57.621 58.200 -0.207 0.000 0.928 117 S CB -0.126 62.887 63.200 -0.312 0.000 0.781 117 S HN 0.025 nan 8.310 nan 0.000 0.518 118 F N 3.301 123.212 119.950 -0.065 0.000 2.375 118 F HA 0.537 5.064 4.527 0.000 0.000 0.333 118 F C 0.819 176.561 175.800 -0.096 0.000 1.104 118 F CA -0.641 57.323 58.000 -0.060 0.000 1.149 118 F CB 1.396 40.370 39.000 -0.044 0.000 1.190 118 F HN 0.136 nan 8.300 nan 0.000 0.533 119 S N 1.288 117.063 115.700 0.125 0.000 2.566 119 S HA 0.464 4.934 4.470 0.000 0.000 0.324 119 S C 0.197 174.796 174.600 -0.002 0.000 1.081 119 S CA -0.799 57.413 58.200 0.020 0.000 1.105 119 S CB 1.017 64.213 63.200 -0.006 0.000 0.981 119 S HN 0.360 nan 8.310 nan 0.000 0.464 120 V N 2.978 122.852 119.914 -0.066 0.000 2.244 120 V HA -0.147 3.973 4.120 0.000 0.000 0.244 120 V C 2.239 178.137 176.094 -0.327 0.000 1.042 120 V CA 1.969 64.185 62.300 -0.139 0.000 1.006 120 V CB -1.247 30.492 31.823 -0.139 0.000 0.641 120 V HN 0.895 nan 8.190 nan 0.000 0.446 121 E N 0.944 120.910 120.200 -0.390 0.000 2.448 121 E HA -0.224 4.126 4.350 0.000 0.000 0.203 121 E C 1.279 177.614 176.600 -0.442 0.000 1.046 121 E CA 1.366 57.373 56.400 -0.654 0.000 0.871 121 E CB -0.562 29.015 29.700 -0.205 0.000 0.790 121 E HN 0.644 nan 8.360 nan 0.000 0.545 122 D N -0.544 119.723 120.400 -0.222 0.000 2.271 122 D HA 0.021 4.661 4.640 0.000 0.000 0.206 122 D C 0.995 177.286 176.300 -0.014 0.000 0.967 122 D CA 0.258 54.221 54.000 -0.061 0.000 0.867 122 D CB 0.048 40.837 40.800 -0.018 0.000 0.960 122 D HN 0.096 nan 8.370 nan 0.000 0.509 123 L N 0.152 121.338 121.223 -0.061 0.000 2.549 123 L HA -0.043 4.297 4.340 0.000 0.000 0.229 123 L C 1.432 178.377 176.870 0.124 0.000 1.158 123 L CA 0.687 55.575 54.840 0.079 0.000 0.842 123 L CB -0.562 41.538 42.059 0.070 0.000 0.952 123 L HN -0.006 nan 8.230 nan 0.000 0.452 124 F N 0.128 120.124 119.950 0.077 0.000 2.095 124 F HA -0.089 4.438 4.527 0.000 0.000 0.298 124 F C 2.316 178.146 175.800 0.050 0.000 1.104 124 F CA 1.215 59.246 58.000 0.053 0.000 1.232 124 F CB -1.231 37.793 39.000 0.040 0.000 0.987 124 F HN 0.125 nan 8.300 nan 0.000 0.475 125 G N -1.276 107.676 108.800 0.253 0.000 3.337 125 G HA2 0.449 4.409 3.960 0.000 0.000 0.246 125 G HA3 0.449 4.409 3.960 0.000 0.000 0.246 125 G C 0.352 175.326 174.900 0.123 0.000 1.131 125 G CA 0.431 45.623 45.100 0.153 0.000 0.773 125 G HN 0.433 nan 8.290 nan 0.000 0.544 126 A N 0.300 123.212 122.820 0.152 0.000 2.264 126 A HA 0.602 4.922 4.320 0.000 0.000 0.304 126 A C -0.044 177.637 177.584 0.162 0.000 1.100 126 A CA -0.699 51.440 52.037 0.169 0.000 0.839 126 A CB 0.574 19.739 19.000 0.275 0.000 1.121 126 A HN 0.192 nan 8.150 nan 0.000 0.496 127 N N 1.300 120.099 118.700 0.166 0.000 2.767 127 N HA 0.219 4.959 4.740 0.000 0.000 0.238 127 N C 0.808 176.374 175.510 0.093 0.000 1.083 127 N CA -0.477 52.630 53.050 0.096 0.000 0.964 127 N CB 0.004 38.515 38.487 0.039 0.000 1.252 127 N HN 0.509 nan 8.380 nan 0.000 0.512 128 L N 1.629 122.862 121.223 0.017 0.000 2.081 128 L HA -0.180 4.160 4.340 0.000 0.000 0.212 128 L C 0.308 177.119 176.870 -0.099 0.000 1.080 128 L CA 1.448 56.191 54.840 -0.161 0.000 0.754 128 L CB -1.070 40.918 42.059 -0.118 0.000 0.893 128 L HN 0.604 nan 8.230 nan 0.000 0.433 129 N N 0.139 118.809 118.700 -0.049 0.000 3.091 129 N HA 0.024 4.764 4.740 0.000 0.000 0.301 129 N C 1.435 176.865 175.510 -0.133 0.000 1.325 129 N CA -0.105 52.884 53.050 -0.102 0.000 1.143 129 N CB 0.019 38.427 38.487 -0.132 0.000 1.450 129 N HN 0.372 nan 8.380 nan 0.000 0.542 130 R N -1.172 119.215 120.500 -0.188 0.000 2.223 130 R HA 0.082 4.422 4.340 0.000 0.000 0.198 130 R C -0.287 175.866 176.300 -0.245 0.000 0.984 130 R CA 0.586 56.523 56.100 -0.272 0.000 1.018 130 R CB -0.044 30.014 30.300 -0.403 0.000 0.945 130 R HN 0.105 nan 8.270 nan 0.000 0.479 131 Y N 0.000 120.359 120.300 0.098 0.000 2.660 131 Y HA 0.000 4.550 4.550 0.000 0.000 0.201 131 Y CA 0.000 58.158 58.100 0.097 0.000 1.940 131 Y CB 0.000 38.553 38.460 0.155 0.000 1.050 131 Y HN 0.000 nan 8.280 nan 0.000 0.758