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_F 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 0.000 176.503 176.519 -0.026 0.000 1.175 24 W CA 0.000 57.325 57.345 -0.034 0.000 1.226 24 W CB 0.000 29.448 29.460 -0.020 0.000 1.126 25 A N -0.942 121.930 122.820 0.085 0.000 3.229 25 A HA 0.746 5.066 4.320 0.000 0.000 0.131 25 A C -1.870 175.602 177.584 -0.188 0.000 1.366 25 A CA -0.125 51.948 52.037 0.059 0.000 2.531 25 A CB 0.959 20.081 19.000 0.203 0.000 2.936 25 A HN -0.005 nan 8.150 nan 0.000 1.241 26 Y N 0.257 120.589 120.300 0.052 0.000 2.665 26 Y HA 0.583 5.133 4.550 0.000 0.000 0.336 26 Y C -2.106 173.792 175.900 -0.004 0.000 1.085 26 Y CA -1.883 56.205 58.100 -0.020 0.000 1.096 26 Y CB 1.169 39.595 38.460 -0.057 0.000 1.301 26 Y HN 0.431 nan 8.280 nan 0.000 0.493 27 P HA 0.009 nan 4.420 nan 0.000 0.258 27 P C -0.570 176.755 177.300 0.041 0.000 1.187 27 P CA 0.283 63.433 63.100 0.083 0.000 0.767 27 P CB -0.085 31.656 31.700 0.069 0.000 0.770 28 c N 3.945 122.533 118.600 -0.020 0.000 2.649 28 c HA 0.503 5.073 4.570 0.000 0.000 0.377 28 c C 1.460 175.339 174.090 -0.351 0.000 1.321 28 c CA -0.281 55.907 56.329 -0.235 0.000 2.368 28 c CB -0.297 41.967 42.510 -0.411 0.000 2.597 28 c HN 0.869 nan 8.230 nan 0.000 0.678 29 c N -0.885 117.423 118.600 -0.486 0.000 3.276 29 c HA 0.745 5.315 4.570 0.000 0.000 0.370 29 c C -0.724 173.287 174.090 -0.131 0.000 1.624 29 c CA -0.747 55.435 56.329 -0.244 0.000 1.179 29 c CB 0.822 43.294 42.510 -0.062 0.000 1.909 29 c HN 0.971 nan 8.230 nan 0.000 0.434 30 H N -0.638 118.405 119.070 -0.044 0.000 2.754 30 H HA 0.916 5.472 4.556 0.000 0.000 0.352 30 H C -0.503 174.807 175.328 -0.030 0.000 1.213 30 H CA 0.114 56.161 56.048 -0.002 0.000 1.244 30 H CB 1.840 31.644 29.762 0.070 0.000 1.843 30 H HN 1.094 nan 8.280 nan 0.000 0.587 31 V N -0.676 118.819 119.914 -0.697 0.000 3.216 31 V HA 0.730 4.850 4.120 0.000 0.000 0.302 31 V C -0.934 174.937 176.094 -0.372 0.000 1.286 31 V CA -0.784 61.290 62.300 -0.375 0.000 1.048 31 V CB 1.732 33.397 31.823 -0.265 0.000 1.081 31 V HN 0.910 nan 8.190 nan 0.000 0.442 32 T N 1.021 115.478 114.554 -0.161 0.000 3.802 32 T HA 0.272 4.622 4.350 0.000 0.000 0.397 32 T C -0.874 173.785 174.700 -0.069 0.000 1.404 32 T CA -0.702 61.343 62.100 -0.091 0.000 1.151 32 T CB 1.499 70.357 68.868 -0.016 0.000 1.329 32 T HN 0.918 nan 8.240 nan 0.000 0.474 33 Q N 1.473 121.234 119.800 -0.065 0.000 2.414 33 Q HA 0.201 4.541 4.340 0.000 0.000 0.288 33 Q C -0.142 175.822 176.000 -0.061 0.000 1.086 33 Q CA -0.304 55.463 55.803 -0.060 0.000 0.943 33 Q CB 0.362 29.069 28.738 -0.052 0.000 1.282 33 Q HN 0.399 nan 8.270 nan 0.000 0.438 34 L N 2.463 123.642 121.223 -0.075 0.000 2.617 34 L HA 0.051 4.391 4.340 0.000 0.000 0.282 34 L C 0.561 177.376 176.870 -0.091 0.000 1.174 34 L CA 0.904 55.681 54.840 -0.106 0.000 1.016 34 L CB -0.596 41.368 42.059 -0.158 0.000 1.337 34 L HN 0.337 nan 8.230 nan 0.000 0.460 35 R N 3.474 123.931 120.500 -0.071 0.000 2.390 35 R HA 0.497 4.837 4.340 0.000 0.000 0.291 35 R C 0.788 177.054 176.300 -0.057 0.000 1.070 35 R CA 0.289 56.357 56.100 -0.052 0.000 1.014 35 R CB 0.612 30.892 30.300 -0.034 0.000 1.007 35 R HN 0.717 nan 8.270 nan 0.000 0.466 36 A N 2.772 125.566 122.820 -0.043 0.000 2.560 36 A HA -0.250 4.070 4.320 0.000 0.000 0.299 36 A C 0.099 177.653 177.584 -0.050 0.000 1.484 36 A CA 1.795 53.812 52.037 -0.035 0.000 0.749 36 A CB -1.255 17.731 19.000 -0.025 0.000 1.072 36 A HN 0.936 nan 8.150 nan 0.000 0.426 37 Q N -2.142 117.614 119.800 -0.073 0.000 2.387 37 Q HA 0.455 4.795 4.340 0.000 0.000 0.401 37 Q C 0.479 176.443 176.000 -0.059 0.000 0.676 37 Q CA 0.215 55.945 55.803 -0.121 0.000 0.871 37 Q CB 0.666 29.222 28.738 -0.303 0.000 2.098 37 Q HN 1.146 nan 8.270 nan 0.000 0.242 38 H N -1.149 117.912 119.070 -0.015 0.000 4.382 38 H HA 0.789 5.345 4.556 0.000 0.000 0.429 38 H C -0.411 174.902 175.328 -0.025 0.000 1.194 38 H CA -0.273 55.764 56.048 -0.019 0.000 0.703 38 H CB 0.274 30.025 29.762 -0.018 0.000 1.005 38 H HN 0.424 nan 8.280 nan 0.000 0.764 39 L N -2.370 119.050 121.223 0.328 0.000 2.947 39 L HA 0.582 4.922 4.340 0.000 0.000 0.272 39 L C -1.258 175.730 176.870 0.198 0.000 1.071 39 L CA -1.304 53.630 54.840 0.156 0.000 0.987 39 L CB 0.605 42.693 42.059 0.048 0.000 1.577 39 L HN 0.401 nan 8.230 nan 0.000 0.373 40 L N 0.311 121.570 121.223 0.060 0.000 2.902 40 L HA 1.040 5.380 4.340 0.000 0.000 0.229 40 L C -0.010 176.846 176.870 -0.023 0.000 1.324 40 L CA 0.195 55.048 54.840 0.021 0.000 1.230 40 L CB 1.126 43.178 42.059 -0.011 0.000 2.134 40 L HN 0.959 nan 8.230 nan 0.000 0.567 41 A N -1.259 121.532 122.820 -0.047 0.000 2.586 41 A HA 0.399 4.719 4.320 0.000 0.000 0.296 41 A C -0.104 177.440 177.584 -0.067 0.000 1.040 41 A CA -0.591 51.408 52.037 -0.064 0.000 0.701 41 A CB 0.162 19.132 19.000 -0.049 0.000 1.277 41 A HN 0.539 nan 8.150 nan 0.000 0.413 42 L N 0.649 121.823 121.223 -0.082 0.000 2.275 42 L HA -0.082 4.258 4.340 0.000 0.000 0.215 42 L C 2.147 179.000 176.870 -0.027 0.000 1.119 42 L CA 1.170 55.974 54.840 -0.060 0.000 0.790 42 L CB -0.059 41.965 42.059 -0.057 0.000 0.919 42 L HN 0.967 nan 8.230 nan 0.000 0.443 43 E N -0.047 120.135 120.200 -0.029 0.000 2.455 43 E HA -0.182 4.168 4.350 0.000 0.000 0.202 43 E C 1.139 177.727 176.600 -0.020 0.000 1.045 43 E CA 0.579 56.966 56.400 -0.021 0.000 0.872 43 E CB 0.189 29.874 29.700 -0.025 0.000 0.792 43 E HN 0.591 nan 8.360 nan 0.000 0.542 44 N N -0.437 118.250 118.700 -0.022 0.000 2.905 44 N HA 0.095 4.835 4.740 0.000 0.000 0.237 44 N C 0.620 176.122 175.510 -0.014 0.000 1.017 44 N CA -0.125 52.913 53.050 -0.019 0.000 1.127 44 N CB 0.243 38.717 38.487 -0.022 0.000 1.608 44 N HN -0.036 nan 8.380 nan 0.000 0.522 45 I N 2.295 122.855 120.570 -0.017 0.000 2.996 45 I HA -0.168 4.002 4.170 0.000 0.000 0.311 45 I C 0.956 177.068 176.117 -0.009 0.000 1.219 45 I CA 0.736 62.027 61.300 -0.015 0.000 1.452 45 I CB 0.407 38.397 38.000 -0.018 0.000 1.319 45 I HN 0.315 nan 8.210 nan 0.000 0.564 46 S N 2.095 117.781 115.700 -0.023 0.000 2.960 46 S HA 0.325 4.795 4.470 0.000 0.000 0.256 46 S C -0.285 174.271 174.600 -0.074 0.000 1.017 46 S CA -0.639 57.544 58.200 -0.028 0.000 1.144 46 S CB 0.336 63.524 63.200 -0.021 0.000 1.109 46 S HN 0.659 nan 8.310 nan 0.000 0.638 47 D N 0.950 121.279 120.400 -0.118 0.000 2.886 47 D HA 0.452 5.092 4.640 0.000 0.000 0.216 47 D C -1.483 174.611 176.300 -0.343 0.000 1.256 47 D CA -0.205 53.630 54.000 -0.276 0.000 0.844 47 D CB 2.095 42.712 40.800 -0.305 0.000 1.669 47 D HN 0.232 nan 8.370 nan 0.000 0.513 48 I N 2.433 122.712 120.570 -0.485 0.000 2.529 48 I HA 0.203 4.373 4.170 0.000 0.000 0.284 48 I C -1.258 174.569 176.117 -0.483 0.000 1.088 48 I CA -0.685 60.396 61.300 -0.365 0.000 1.062 48 I CB 1.364 39.282 38.000 -0.138 0.000 1.218 48 I HN 0.171 nan 8.210 nan 0.000 0.442 49 Y N 6.270 126.459 120.300 -0.186 0.000 2.326 49 Y HA 0.589 5.139 4.550 0.000 0.000 0.337 49 Y C 0.056 175.923 175.900 -0.054 0.000 1.023 49 Y CA -0.493 57.455 58.100 -0.253 0.000 1.143 49 Y CB 1.071 39.127 38.460 -0.673 0.000 1.183 49 Y HN 0.304 nan 8.280 nan 0.000 0.485 50 L N 3.928 125.261 121.223 0.184 0.000 2.322 50 L HA 0.781 5.121 4.340 0.000 0.000 0.269 50 L C -0.173 176.865 176.870 0.281 0.000 1.012 50 L CA -1.429 53.528 54.840 0.195 0.000 0.815 50 L CB 1.727 43.876 42.059 0.150 0.000 1.295 50 L HN 0.442 nan 8.230 nan 0.000 0.438 51 V N -1.829 118.255 119.914 0.283 0.000 3.193 51 V HA 0.758 4.878 4.120 0.000 0.000 0.320 51 V C 0.118 176.431 176.094 0.365 0.000 1.112 51 V CA -0.644 61.845 62.300 0.314 0.000 1.026 51 V CB 1.566 33.565 31.823 0.293 0.000 1.128 51 V HN 0.871 nan 8.190 nan 0.000 0.452 52 S N 0.443 116.300 115.700 0.262 0.000 2.722 52 S HA 0.321 4.791 4.470 0.000 0.000 0.292 52 S C 0.588 175.133 174.600 -0.092 0.000 1.135 52 S CA -0.181 58.070 58.200 0.085 0.000 1.003 52 S CB 1.070 64.299 63.200 0.049 0.000 1.067 52 S HN 1.112 nan 8.310 nan 0.000 0.546 53 N N 0.346 118.754 118.700 -0.486 0.000 2.523 53 N HA -0.097 4.643 4.740 0.000 0.000 0.208 53 N C 0.539 175.881 175.510 -0.280 0.000 1.313 53 N CA 0.417 53.064 53.050 -0.672 0.000 0.853 53 N CB -0.565 37.480 38.487 -0.737 0.000 1.090 53 N HN 0.937 nan 8.380 nan 0.000 0.463 54 Q N -3.514 116.192 119.800 -0.156 0.000 1.580 54 Q HA -0.036 4.304 4.340 0.000 0.000 0.161 54 Q C 1.025 176.972 176.000 -0.089 0.000 0.694 54 Q CA 0.185 55.896 55.803 -0.153 0.000 0.719 54 Q CB -0.633 27.952 28.738 -0.256 0.000 1.184 54 Q HN 0.042 nan 8.270 nan 0.000 0.367 55 T N 0.564 115.123 114.554 0.009 0.000 2.502 55 T HA -0.177 4.173 4.350 0.000 0.000 0.258 55 T C 1.704 176.477 174.700 0.122 0.000 1.146 55 T CA 2.278 64.450 62.100 0.119 0.000 1.208 55 T CB -0.563 68.421 68.868 0.194 0.000 0.864 55 T HN 0.528 nan 8.240 nan 0.000 0.402 56 c N 0.780 119.469 118.600 0.147 0.000 7.308 56 c HA 0.285 4.855 4.570 0.000 0.000 0.282 56 c C 1.321 175.456 174.090 0.074 0.000 1.251 56 c CA 0.771 57.207 56.329 0.178 0.000 1.960 56 c CB -0.808 41.843 42.510 0.236 0.000 1.904 56 c HN 0.860 nan 8.230 nan 0.000 0.355 57 D N -1.686 118.685 120.400 -0.048 0.000 3.118 57 D HA 0.337 4.977 4.640 0.000 0.000 0.259 57 D C 0.566 176.552 176.300 -0.523 0.000 1.292 57 D CA 0.823 54.648 54.000 -0.292 0.000 0.784 57 D CB -0.288 40.284 40.800 -0.379 0.000 1.413 57 D HN 0.731 nan 8.370 nan 0.000 0.583 58 G N 0.733 109.435 108.800 -0.163 0.000 2.302 58 G HA2 -0.327 3.633 3.960 0.000 0.000 0.263 58 G HA3 -0.327 3.633 3.960 0.000 0.000 0.263 58 G C 0.229 175.282 174.900 0.254 0.000 0.995 58 G CA 0.348 45.452 45.100 0.007 0.000 0.622 58 G HN 0.362 nan 8.290 nan 0.000 0.538 59 F N 2.185 122.252 119.950 0.196 0.000 2.502 59 F HA 0.558 5.085 4.527 0.000 0.000 0.371 59 F C 1.177 176.928 175.800 -0.082 0.000 1.083 59 F CA -0.773 57.263 58.000 0.061 0.000 1.174 59 F CB 1.226 40.275 39.000 0.083 0.000 1.096 59 F HN 0.042 nan 8.300 nan 0.000 0.545 60 S N 6.035 121.532 115.700 -0.338 0.000 2.700 60 S HA 0.441 4.911 4.470 0.000 0.000 0.321 60 S C -0.297 174.122 174.600 -0.302 0.000 1.161 60 S CA -0.470 57.162 58.200 -0.947 0.000 1.078 60 S CB -0.858 61.432 63.200 -1.517 0.000 1.302 60 S HN 0.496 nan 8.310 nan 0.000 0.540 61 L N 3.661 124.830 121.223 -0.090 0.000 2.334 61 L HA 0.894 5.234 4.340 0.000 0.000 0.270 61 L C 0.142 177.022 176.870 0.016 0.000 1.018 61 L CA -0.822 53.997 54.840 -0.034 0.000 0.811 61 L CB 1.824 43.873 42.059 -0.016 0.000 1.271 61 L HN 0.624 nan 8.230 nan 0.000 0.443 62 A N 0.812 123.639 122.820 0.012 0.000 2.498 62 A HA 0.815 5.135 4.320 0.000 0.000 0.298 62 A C -1.120 176.489 177.584 0.041 0.000 1.075 62 A CA -0.482 51.583 52.037 0.047 0.000 0.714 62 A CB 1.896 20.923 19.000 0.046 0.000 1.299 62 A HN 0.534 nan 8.150 nan 0.000 0.407 63 S N 0.985 116.727 115.700 0.070 0.000 2.498 63 S HA 0.541 5.011 4.470 0.000 0.000 0.317 63 S C -0.730 173.899 174.600 0.049 0.000 1.090 63 S CA -0.382 57.866 58.200 0.079 0.000 1.089 63 S CB 0.747 64.037 63.200 0.150 0.000 0.997 63 S HN 0.518 nan 8.310 nan 0.000 0.470 64 L N 3.876 125.115 121.223 0.026 0.000 2.270 64 L HA 0.407 4.747 4.340 0.000 0.000 0.286 64 L C -0.466 176.411 176.870 0.011 0.000 1.059 64 L CA -0.584 54.255 54.840 -0.000 0.000 0.839 64 L CB 0.168 42.221 42.059 -0.009 0.000 1.221 64 L HN 0.483 nan 8.230 nan 0.000 0.431 65 N N 1.840 120.536 118.700 -0.006 0.000 2.419 65 N HA 0.459 5.199 4.740 0.000 0.000 0.277 65 N C -0.787 174.720 175.510 -0.006 0.000 1.006 65 N CA -0.308 52.755 53.050 0.022 0.000 0.923 65 N CB 1.846 40.379 38.487 0.078 0.000 1.140 65 N HN 0.495 nan 8.380 nan 0.000 0.488 66 S N 1.050 116.755 115.700 0.008 0.000 2.677 66 S HA 0.542 5.012 4.470 0.000 0.000 0.283 66 S C -3.086 171.520 174.600 0.009 0.000 1.159 66 S CA -1.379 56.821 58.200 0.001 0.000 1.001 66 S CB 2.352 65.550 63.200 -0.003 0.000 1.032 66 S HN 0.256 nan 8.310 nan 0.000 0.487 67 P HA 0.215 nan 4.420 nan 0.000 0.271 67 P C -0.709 176.594 177.300 0.006 0.000 1.216 67 P CA -0.285 62.821 63.100 0.010 0.000 0.771 67 P CB 0.796 32.501 31.700 0.008 0.000 0.864 68 K N 3.098 123.503 120.400 0.008 0.000 2.132 68 K HA 0.178 4.498 4.320 0.000 0.000 0.241 68 K C 0.827 177.428 176.600 0.003 0.000 1.000 68 K CA -0.392 55.898 56.287 0.005 0.000 0.911 68 K CB 0.728 33.233 32.500 0.008 0.000 1.093 68 K HN 0.566 nan 8.250 nan 0.000 0.460 69 N N -1.034 117.666 118.700 0.000 0.000 1.742 69 N HA -0.321 4.419 4.740 0.000 0.000 0.162 69 N C 0.843 176.352 175.510 -0.001 0.000 0.678 69 N CA 1.261 54.311 53.050 -0.000 0.000 1.210 69 N CB -1.425 37.064 38.487 0.002 0.000 1.358 69 N HN 0.711 nan 8.380 nan 0.000 0.440 70 G N -0.453 108.347 108.800 0.001 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 0.466 175.366 174.900 0.001 0.000 1.731 70 G CA 0.989 46.089 45.100 0.000 0.000 0.858 70 G HN 0.693 nan 8.290 nan 0.000 0.611 71 S N -0.073 115.629 115.700 0.003 0.000 2.561 71 S HA 0.310 4.780 4.470 0.000 0.000 0.282 71 S C 0.179 174.784 174.600 0.008 0.000 1.123 71 S CA -0.661 57.542 58.200 0.005 0.000 1.011 71 S CB 0.337 63.541 63.200 0.005 0.000 1.244 71 S HN 0.134 nan 8.310 nan 0.000 0.503 72 N N 2.052 120.759 118.700 0.011 0.000 3.027 72 N HA 0.049 4.789 4.740 0.000 0.000 0.309 72 N C 0.653 176.172 175.510 0.015 0.000 1.222 72 N CA 0.157 53.216 53.050 0.015 0.000 1.187 72 N CB 0.092 38.591 38.487 0.019 0.000 1.458 72 N HN 0.660 nan 8.380 nan 0.000 0.535 73 Q N 0.543 120.351 119.800 0.013 0.000 2.225 73 Q HA 0.093 4.433 4.340 0.000 0.000 0.193 73 Q C -0.282 175.726 176.000 0.014 0.000 0.990 73 Q CA 0.386 56.197 55.803 0.012 0.000 0.841 73 Q CB 0.308 29.052 28.738 0.009 0.000 0.941 73 Q HN 0.299 nan 8.270 nan 0.000 0.516 74 L N 2.256 123.487 121.223 0.014 0.000 2.318 74 L HA 0.408 4.748 4.340 0.000 0.000 0.277 74 L C -1.467 175.415 176.870 0.019 0.000 1.008 74 L CA -0.531 54.319 54.840 0.016 0.000 0.846 74 L CB 1.735 43.802 42.059 0.014 0.000 1.220 74 L HN -0.015 nan 8.230 nan 0.000 0.423 75 V N 6.084 126.012 119.914 0.024 0.000 2.406 75 V HA 0.360 4.480 4.120 0.000 0.000 0.272 75 V C 0.384 176.495 176.094 0.030 0.000 1.043 75 V CA -0.599 61.718 62.300 0.028 0.000 0.915 75 V CB 1.289 33.135 31.823 0.039 0.000 0.988 75 V HN 0.469 nan 8.190 nan 0.000 0.466 76 I N 4.090 124.677 120.570 0.027 0.000 2.371 76 I HA 0.294 4.464 4.170 0.000 0.000 0.290 76 I C 0.455 176.591 176.117 0.033 0.000 1.028 76 I CA 0.639 61.956 61.300 0.027 0.000 1.345 76 I CB 1.398 39.412 38.000 0.024 0.000 1.407 76 I HN 0.662 nan 8.210 nan 0.000 0.501 77 S N 8.095 123.816 115.700 0.036 0.000 2.774 77 S HA 0.600 5.070 4.470 0.000 0.000 0.297 77 S C -0.430 174.190 174.600 0.033 0.000 1.143 77 S CA -0.836 57.390 58.200 0.043 0.000 1.090 77 S CB 0.550 63.783 63.200 0.055 0.000 1.019 77 S HN 0.730 nan 8.310 nan 0.000 0.482 78 R N 1.991 122.506 120.500 0.025 0.000 2.803 78 R HA 0.738 5.078 4.340 0.000 0.000 0.276 78 R C -0.648 175.656 176.300 0.006 0.000 0.978 78 R CA -0.761 55.348 56.100 0.015 0.000 0.939 78 R CB 0.545 30.850 30.300 0.008 0.000 1.179 78 R HN 0.450 nan 8.270 nan 0.000 0.472 79 c N 1.289 119.885 118.600 -0.005 0.000 2.605 79 c HA 0.777 5.347 4.570 0.000 0.000 0.404 79 c C 0.275 174.339 174.090 -0.043 0.000 1.284 79 c CA 0.432 56.747 56.329 -0.024 0.000 2.199 79 c CB 0.307 42.793 42.510 -0.040 0.000 2.647 79 c HN 0.871 nan 8.230 nan 0.000 0.604 80 A N 3.669 126.462 122.820 -0.045 0.000 2.569 80 A HA 0.600 4.920 4.320 0.000 0.000 0.290 80 A C -0.769 176.777 177.584 -0.064 0.000 1.136 80 A CA -0.508 51.496 52.037 -0.055 0.000 0.710 80 A CB 0.794 19.771 19.000 -0.038 0.000 1.303 80 A HN 0.817 nan 8.150 nan 0.000 0.413 81 N N 0.564 119.223 118.700 -0.068 0.000 2.401 81 N HA 0.211 4.951 4.740 0.000 0.000 0.255 81 N C 1.255 176.738 175.510 -0.045 0.000 1.110 81 N CA 0.736 53.742 53.050 -0.074 0.000 0.949 81 N CB 1.379 39.822 38.487 -0.073 0.000 1.110 81 N HN 0.760 nan 8.380 nan 0.000 0.490 82 G N 4.410 113.168 108.800 -0.070 0.000 2.586 82 G HA2 -0.259 3.701 3.960 0.000 0.000 0.218 82 G HA3 -0.259 3.701 3.960 0.000 0.000 0.218 82 G C 1.594 176.491 174.900 -0.005 0.000 1.216 82 G CA 0.795 45.863 45.100 -0.054 0.000 0.786 82 G HN 0.633 nan 8.290 nan 0.000 0.583 83 L N 0.379 121.568 121.223 -0.056 0.000 2.010 83 L HA -0.229 4.111 4.340 0.000 0.000 0.219 83 L C 2.854 179.822 176.870 0.163 0.000 1.077 83 L CA 1.620 56.535 54.840 0.126 0.000 0.773 83 L CB -0.603 41.504 42.059 0.080 0.000 0.892 83 L HN 0.229 nan 8.230 nan 0.000 0.436 84 N N -0.289 118.457 118.700 0.077 0.000 2.084 84 N HA -0.150 4.590 4.740 0.000 0.000 0.190 84 N C 1.871 177.428 175.510 0.079 0.000 1.030 84 N CA 1.586 54.671 53.050 0.058 0.000 0.849 84 N CB -0.294 38.199 38.487 0.010 0.000 1.012 84 N HN 0.138 nan 8.380 nan 0.000 0.423 85 V N 1.356 121.324 119.914 0.090 0.000 2.233 85 V HA -0.196 3.924 4.120 0.000 0.000 0.247 85 V C 2.574 178.878 176.094 0.350 0.000 1.050 85 V CA 1.348 63.755 62.300 0.178 0.000 1.010 85 V CB -0.685 31.250 31.823 0.186 0.000 0.637 85 V HN 0.051 nan 8.190 nan 0.000 0.444 86 V N 1.105 121.183 119.914 0.272 0.000 2.324 86 V HA -0.287 3.833 4.120 0.000 0.000 0.250 86 V C 2.788 178.942 176.094 0.100 0.000 1.060 86 V CA 2.462 64.913 62.300 0.252 0.000 1.042 86 V CB -1.035 30.923 31.823 0.225 0.000 0.650 86 V HN 0.792 nan 8.190 nan 0.000 0.450 87 S N 0.433 116.102 115.700 -0.051 0.000 2.370 87 S HA -0.290 4.180 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 1.827 59.886 58.200 -0.235 0.000 1.011 87 S CB -0.880 62.195 63.200 -0.208 0.000 0.852 87 S HN 0.577 nan 8.310 nan 0.000 0.457 88 F N 2.058 121.938 119.950 -0.117 0.000 2.025 88 F HA -0.083 4.444 4.527 0.000 0.000 0.297 88 F C 1.821 177.509 175.800 -0.186 0.000 1.132 88 F CA 1.622 59.511 58.000 -0.185 0.000 1.191 88 F CB -0.919 37.909 39.000 -0.287 0.000 0.963 88 F HN 0.194 nan 8.300 nan 0.000 0.481 89 F N 0.851 120.674 119.950 -0.211 0.000 2.095 89 F HA -0.223 4.304 4.527 0.000 0.000 0.298 89 F C 2.444 178.084 175.800 -0.266 0.000 1.104 89 F CA 1.927 59.742 58.000 -0.309 0.000 1.232 89 F CB -0.986 38.001 39.000 -0.021 0.000 0.987 89 F HN 0.011 nan 8.300 nan 0.000 0.475 90 I N -0.943 119.629 120.570 0.004 0.000 2.248 90 I HA -0.360 3.810 4.170 0.000 0.000 0.248 90 I C 2.373 178.418 176.117 -0.120 0.000 1.107 90 I CA 1.407 62.671 61.300 -0.060 0.000 1.373 90 I CB -0.584 37.343 38.000 -0.122 0.000 1.055 90 I HN 0.074 nan 8.210 nan 0.000 0.418 91 S N 0.722 116.308 115.700 -0.190 0.000 2.345 91 S HA -0.079 4.391 4.470 0.000 0.000 0.220 91 S C 2.029 176.498 174.600 -0.220 0.000 1.031 91 S CA 1.074 59.158 58.200 -0.192 0.000 0.996 91 S CB -0.215 62.865 63.200 -0.199 0.000 0.882 91 S HN 0.323 nan 8.310 nan 0.000 0.445 92 I N 1.634 121.986 120.570 -0.363 0.000 2.208 92 I HA -0.216 3.954 4.170 0.000 0.000 0.245 92 I C 2.109 178.129 176.117 -0.163 0.000 1.097 92 I CA 1.220 62.328 61.300 -0.320 0.000 1.363 92 I CB -0.496 37.207 38.000 -0.495 0.000 1.051 92 I HN 0.264 nan 8.210 nan 0.000 0.413 93 L N 0.437 121.589 121.223 -0.117 0.000 2.012 93 L HA -0.251 4.089 4.340 0.000 0.000 0.210 93 L C 2.585 179.425 176.870 -0.050 0.000 1.073 93 L CA 1.700 56.509 54.840 -0.052 0.000 0.748 93 L CB -0.646 41.401 42.059 -0.020 0.000 0.891 93 L HN 0.202 nan 8.230 nan 0.000 0.431 94 K N 0.010 120.374 120.400 -0.060 0.000 2.057 94 K HA -0.154 4.166 4.320 0.000 0.000 0.207 94 K C 2.129 178.700 176.600 -0.047 0.000 1.049 94 K CA 1.226 57.485 56.287 -0.046 0.000 0.931 94 K CB -0.139 32.332 32.500 -0.049 0.000 0.714 94 K HN 0.182 nan 8.250 nan 0.000 0.440 95 R N 0.517 120.978 120.500 -0.066 0.000 2.328 95 R HA -0.030 4.310 4.340 0.000 0.000 0.207 95 R C 0.728 177.001 176.300 -0.046 0.000 1.056 95 R CA 1.217 57.282 56.100 -0.059 0.000 1.016 95 R CB 0.137 30.390 30.300 -0.078 0.000 0.872 95 R HN 0.149 nan 8.270 nan 0.000 0.471 96 S N -2.287 113.387 115.700 -0.043 0.000 3.025 96 S HA 0.119 4.589 4.470 0.000 0.000 0.251 96 S C 0.755 175.342 174.600 -0.020 0.000 0.954 96 S CA -0.567 57.614 58.200 -0.030 0.000 1.092 96 S CB 0.976 64.157 63.200 -0.033 0.000 1.079 96 S HN 0.021 nan 8.310 nan 0.000 0.543 97 S N 2.660 118.349 115.700 -0.019 0.000 2.400 97 S HA -0.148 4.322 4.470 0.000 0.000 0.232 97 S C 2.047 176.642 174.600 -0.007 0.000 1.025 97 S CA 1.867 60.060 58.200 -0.012 0.000 0.993 97 S CB -0.577 62.616 63.200 -0.011 0.000 0.808 97 S HN 0.879 nan 8.310 nan 0.000 0.478 98 S N 0.187 115.882 115.700 -0.009 0.000 2.547 98 S HA 0.266 4.736 4.470 0.000 0.000 0.235 98 S C 0.891 175.488 174.600 -0.004 0.000 0.980 98 S CA 0.574 58.770 58.200 -0.006 0.000 0.941 98 S CB -0.175 63.021 63.200 -0.007 0.000 0.763 98 S HN 0.628 nan 8.310 nan 0.000 0.532 99 A N 0.617 123.434 122.820 -0.004 0.000 2.795 99 A HA 0.629 4.949 4.320 0.000 0.000 0.282 99 A C -0.456 177.128 177.584 0.002 0.000 0.964 99 A CA -0.772 51.264 52.037 -0.002 0.000 1.045 99 A CB -0.133 18.864 19.000 -0.004 0.000 1.174 99 A HN 0.655 nan 8.150 nan 0.000 0.493 100 L N -3.827 117.398 121.223 0.004 0.000 2.592 100 L HA 0.883 5.223 4.340 0.000 0.000 0.258 100 L C -0.684 176.195 176.870 0.015 0.000 0.926 100 L CA -0.377 54.470 54.840 0.011 0.000 0.885 100 L CB 0.901 42.966 42.059 0.011 0.000 1.380 100 L HN -0.040 nan 8.230 nan 0.000 0.415 101 T N -0.515 114.053 114.554 0.023 0.000 2.696 101 T HA 0.937 5.287 4.350 0.000 0.000 0.291 101 T C 0.326 175.054 174.700 0.047 0.000 1.095 101 T CA -0.070 62.046 62.100 0.026 0.000 1.026 101 T CB 1.484 70.364 68.868 0.021 0.000 1.390 101 T HN 1.701 nan 8.240 nan 0.000 0.513 102 G N 0.588 109.417 108.800 0.049 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 0.450 175.405 174.900 0.092 0.000 1.175 102 G CA 1.014 46.169 45.100 0.092 0.000 0.962 102 G HN 0.881 nan 8.290 nan 0.000 0.560 103 H N 0.249 119.319 119.070 -0.001 0.000 2.352 103 H HA 0.075 4.631 4.556 0.000 0.000 0.299 103 H C 2.467 177.792 175.328 -0.004 0.000 1.097 103 H CA 1.644 57.690 56.048 -0.003 0.000 1.311 103 H CB -0.335 29.424 29.762 -0.005 0.000 1.377 103 H HN 0.312 nan 8.280 nan 0.000 0.504 104 L N 0.539 121.841 121.223 0.131 0.000 2.885 104 L HA -0.052 4.288 4.340 0.000 0.000 0.258 104 L C 2.037 178.930 176.870 0.038 0.000 1.146 104 L CA 0.654 55.533 54.840 0.066 0.000 0.922 104 L CB -0.107 41.980 42.059 0.048 0.000 1.138 104 L HN 0.269 nan 8.230 nan 0.000 0.431 105 R N -0.881 119.637 120.500 0.030 0.000 2.561 105 R HA 0.043 4.383 4.340 0.000 0.000 0.213 105 R C 1.580 177.880 176.300 0.000 0.000 0.885 105 R CA 0.104 56.211 56.100 0.011 0.000 1.002 105 R CB 0.458 30.763 30.300 0.008 0.000 1.432 105 R HN 0.257 nan 8.270 nan 0.000 0.651 106 E N 0.895 121.088 120.200 -0.012 0.000 2.170 106 E HA -0.098 4.252 4.350 0.000 0.000 0.191 106 E C 1.700 178.292 176.600 -0.013 0.000 0.981 106 E CA 0.645 57.028 56.400 -0.029 0.000 0.830 106 E CB 0.122 29.775 29.700 -0.078 0.000 0.775 106 E HN 0.108 nan 8.360 nan 0.000 0.470 107 L N 1.313 122.537 121.223 0.002 0.000 2.042 107 L HA -0.167 4.173 4.340 0.000 0.000 0.210 107 L C 2.071 178.949 176.870 0.014 0.000 1.076 107 L CA 1.417 56.265 54.840 0.012 0.000 0.749 107 L CB -0.444 41.630 42.059 0.025 0.000 0.893 107 L HN 0.142 nan 8.230 nan 0.000 0.432 108 L N -0.378 120.853 121.223 0.014 0.000 1.976 108 L HA -0.189 4.151 4.340 0.000 0.000 0.209 108 L C 2.647 179.529 176.870 0.022 0.000 1.071 108 L CA 2.666 57.515 54.840 0.015 0.000 0.746 108 L CB -1.260 40.804 42.059 0.007 0.000 0.890 108 L HN 0.605 nan 8.230 nan 0.000 0.432 109 T N -3.669 110.895 114.554 0.016 0.000 2.759 109 T HA -0.224 4.126 4.350 0.000 0.000 0.269 109 T C 1.719 176.435 174.700 0.027 0.000 1.042 109 T CA 1.912 64.023 62.100 0.019 0.000 1.140 109 T CB -1.518 67.355 68.868 0.009 0.000 0.864 109 T HN 0.619 nan 8.240 nan 0.000 0.455 110 T N -0.219 114.349 114.554 0.023 0.000 2.978 110 T HA 0.185 4.535 4.350 0.000 0.000 0.262 110 T C 1.829 176.561 174.700 0.052 0.000 1.063 110 T CA 0.295 62.413 62.100 0.030 0.000 1.140 110 T CB -0.497 68.382 68.868 0.018 0.000 0.886 110 T HN 0.187 nan 8.240 nan 0.000 0.470 111 L N 1.386 122.642 121.223 0.055 0.000 2.156 111 L HA 0.188 4.528 4.340 0.000 0.000 0.208 111 L C 2.481 179.427 176.870 0.127 0.000 1.095 111 L CA 1.510 56.398 54.840 0.081 0.000 0.770 111 L CB -0.600 41.492 42.059 0.055 0.000 0.914 111 L HN 0.298 nan 8.230 nan 0.000 0.439 112 E N -1.243 119.020 120.200 0.105 0.000 2.072 112 E HA -0.183 4.167 4.350 0.000 0.000 0.191 112 E C 1.924 178.628 176.600 0.172 0.000 0.985 112 E CA 1.720 58.207 56.400 0.146 0.000 0.801 112 E CB -0.196 29.561 29.700 0.094 0.000 0.750 112 E HN 0.608 nan 8.360 nan 0.000 0.452 113 T N 0.942 115.559 114.554 0.105 0.000 2.788 113 T HA -0.173 4.177 4.350 0.000 0.000 0.268 113 T C 1.965 176.710 174.700 0.076 0.000 1.044 113 T CA 0.951 63.095 62.100 0.072 0.000 1.139 113 T CB -0.281 68.609 68.868 0.037 0.000 0.867 113 T HN 0.047 nan 8.240 nan 0.000 0.454 114 L N 0.140 121.432 121.223 0.115 0.000 2.027 114 L HA 0.047 4.387 4.340 0.000 0.000 0.206 114 L C 2.344 179.364 176.870 0.249 0.000 1.074 114 L CA 1.534 56.455 54.840 0.134 0.000 0.745 114 L CB -1.181 40.986 42.059 0.180 0.000 0.898 114 L HN 0.243 nan 8.230 nan 0.000 0.433 115 Y N 0.741 121.145 120.300 0.174 0.000 2.207 115 Y HA -0.106 4.444 4.550 0.000 0.000 0.287 115 Y C 2.113 178.132 175.900 0.197 0.000 1.156 115 Y CA 1.669 59.898 58.100 0.216 0.000 1.182 115 Y CB -0.742 37.800 38.460 0.136 0.000 0.979 115 Y HN 0.245 nan 8.280 nan 0.000 0.521 116 G N -1.585 107.251 108.800 0.059 0.000 3.088 116 G HA2 -0.021 3.939 3.960 0.000 0.000 0.212 116 G HA3 -0.021 3.939 3.960 0.000 0.000 0.212 116 G C 1.461 176.317 174.900 -0.073 0.000 1.173 116 G CA 0.579 45.642 45.100 -0.062 0.000 0.779 116 G HN 0.492 nan 8.290 nan 0.000 0.540 117 S N -0.418 115.226 115.700 -0.095 0.000 2.478 117 S HA 0.305 4.775 4.470 0.000 0.000 0.222 117 S C 0.486 174.891 174.600 -0.325 0.000 1.008 117 S CA -0.436 57.623 58.200 -0.234 0.000 0.928 117 S CB -0.140 62.855 63.200 -0.342 0.000 0.781 117 S HN 0.027 nan 8.310 nan 0.000 0.518 118 F N 3.280 123.173 119.950 -0.095 0.000 2.375 118 F HA 0.534 5.061 4.527 0.000 0.000 0.333 118 F C 0.840 176.566 175.800 -0.123 0.000 1.104 118 F CA -0.610 57.335 58.000 -0.091 0.000 1.149 118 F CB 1.349 40.306 39.000 -0.073 0.000 1.190 118 F HN 0.139 nan 8.300 nan 0.000 0.533 119 S N 1.117 116.877 115.700 0.101 0.000 2.640 119 S HA 0.463 4.933 4.470 0.000 0.000 0.320 119 S C 0.176 174.760 174.600 -0.025 0.000 1.097 119 S CA -0.800 57.398 58.200 -0.003 0.000 1.092 119 S CB 0.995 64.177 63.200 -0.030 0.000 0.988 119 S HN 0.356 nan 8.310 nan 0.000 0.470 120 V N 2.948 122.810 119.914 -0.086 0.000 2.244 120 V HA -0.150 3.970 4.120 0.000 0.000 0.244 120 V C 2.236 178.111 176.094 -0.364 0.000 1.042 120 V CA 1.983 64.187 62.300 -0.161 0.000 1.006 120 V CB -1.238 30.493 31.823 -0.152 0.000 0.641 120 V HN 0.894 nan 8.190 nan 0.000 0.446 121 E N 0.921 120.865 120.200 -0.427 0.000 2.448 121 E HA -0.220 4.130 4.350 0.000 0.000 0.203 121 E C 1.263 177.573 176.600 -0.483 0.000 1.046 121 E CA 1.344 57.316 56.400 -0.713 0.000 0.871 121 E CB -0.554 29.022 29.700 -0.208 0.000 0.790 121 E HN 0.643 nan 8.360 nan 0.000 0.545 122 D N -0.615 119.633 120.400 -0.253 0.000 2.305 122 D HA 0.029 4.669 4.640 0.000 0.000 0.206 122 D C 1.016 177.299 176.300 -0.028 0.000 0.974 122 D CA 0.231 54.182 54.000 -0.081 0.000 0.871 122 D CB 0.079 40.857 40.800 -0.036 0.000 0.947 122 D HN 0.093 nan 8.370 nan 0.000 0.516 123 L N 0.048 121.222 121.223 -0.082 0.000 2.456 123 L HA -0.035 4.305 4.340 0.000 0.000 0.224 123 L C 1.442 178.389 176.870 0.127 0.000 1.148 123 L CA 0.712 55.598 54.840 0.076 0.000 0.825 123 L CB -0.554 41.544 42.059 0.065 0.000 0.937 123 L HN -0.002 nan 8.230 nan 0.000 0.450 124 F N 0.262 120.262 119.950 0.083 0.000 2.120 124 F HA -0.109 4.418 4.527 0.000 0.000 0.300 124 F C 2.110 177.947 175.800 0.061 0.000 1.095 124 F CA 1.021 59.056 58.000 0.059 0.000 1.249 124 F CB -1.146 37.880 39.000 0.043 0.000 0.995 124 F HN 0.110 nan 8.300 nan 0.000 0.480 125 G N -0.908 108.047 108.800 0.258 0.000 4.486 125 G HA2 0.555 4.516 3.960 0.000 0.000 0.306 125 G HA3 0.555 4.516 3.960 0.000 0.000 0.306 125 G C -0.514 174.470 174.900 0.140 0.000 1.331 125 G CA 0.361 45.561 45.100 0.166 0.000 1.113 125 G HN 0.409 nan 8.290 nan 0.000 0.594 126 A N 0.311 123.236 122.820 0.175 0.000 2.401 126 A HA 0.640 4.960 4.320 0.000 0.000 0.310 126 A C -0.407 177.304 177.584 0.211 0.000 1.075 126 A CA -0.961 51.200 52.037 0.207 0.000 0.746 126 A CB 1.034 20.227 19.000 0.321 0.000 1.277 126 A HN 0.191 nan 8.150 nan 0.000 0.425 127 N N 2.323 121.144 118.700 0.201 0.000 2.819 127 N HA 0.235 4.975 4.740 0.000 0.000 0.284 127 N C 0.908 176.529 175.510 0.185 0.000 1.196 127 N CA -0.126 53.013 53.050 0.149 0.000 1.114 127 N CB -0.075 38.469 38.487 0.095 0.000 1.437 127 N HN 0.636 nan 8.380 nan 0.000 0.518 128 L N 0.224 121.518 121.223 0.119 0.000 2.021 128 L HA -0.262 4.078 4.340 0.000 0.000 0.215 128 L C 0.462 177.363 176.870 0.053 0.000 1.074 128 L CA 1.345 56.157 54.840 -0.047 0.000 0.760 128 L CB -0.345 41.673 42.059 -0.068 0.000 0.889 128 L HN 0.450 nan 8.230 nan 0.000 0.433 129 N N 0.484 119.245 118.700 0.101 0.000 3.115 129 N HA 0.015 4.755 4.740 0.000 0.000 0.305 129 N C 0.469 175.978 175.510 -0.003 0.000 1.305 129 N CA 0.171 53.259 53.050 0.064 0.000 1.154 129 N CB -0.140 38.334 38.487 -0.021 0.000 1.454 129 N HN 0.140 nan 8.380 nan 0.000 0.551 130 R N 1.263 121.802 120.500 0.064 0.000 3.311 130 R HA 0.211 4.551 4.340 0.000 0.000 0.332 130 R C -1.018 175.054 176.300 -0.379 0.000 1.317 130 R CA -0.020 56.015 56.100 -0.109 0.000 1.192 130 R CB -0.100 30.152 30.300 -0.081 0.000 1.454 130 R HN 0.222 nan 8.270 nan 0.000 0.605 131 Y N 0.000 120.321 120.300 0.035 0.000 2.660 131 Y HA 0.000 4.550 4.550 0.000 0.000 0.201 131 Y CA 0.000 58.132 58.100 0.053 0.000 1.940 131 Y CB 0.000 38.544 38.460 0.140 0.000 1.050 131 Y HN 0.000 nan 8.280 nan 0.000 0.758