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_R 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 0.000 176.362 176.519 -0.261 0.000 1.175 24 W CA 0.000 57.253 57.345 -0.154 0.000 1.226 24 W CB 0.000 29.399 29.460 -0.101 0.000 1.126 25 A N -0.472 122.129 122.820 -0.364 0.000 3.884 25 A HA 0.796 5.116 4.320 0.000 0.000 0.170 25 A C -1.660 175.398 177.584 -0.877 0.000 0.825 25 A CA 0.048 51.667 52.037 -0.698 0.000 0.978 25 A CB 0.412 19.062 19.000 -0.583 0.000 1.566 25 A HN 0.235 nan 8.150 nan 0.000 0.770 26 Y N -0.828 119.413 120.300 -0.098 0.000 2.615 26 Y HA 0.531 5.081 4.550 0.000 0.000 0.341 26 Y C -2.268 173.586 175.900 -0.078 0.000 1.089 26 Y CA -2.278 55.762 58.100 -0.100 0.000 1.049 26 Y CB 0.634 39.028 38.460 -0.110 0.000 1.296 26 Y HN 0.437 nan 8.280 nan 0.000 0.470 27 P HA 0.038 nan 4.420 nan 0.000 0.262 27 P C -0.827 176.465 177.300 -0.013 0.000 1.182 27 P CA 0.170 63.289 63.100 0.032 0.000 0.761 27 P CB 0.352 32.064 31.700 0.019 0.000 0.795 28 c N 4.421 122.978 118.600 -0.073 0.000 2.482 28 c HA 0.354 4.924 4.570 0.000 0.000 0.378 28 c C 1.253 175.109 174.090 -0.390 0.000 1.284 28 c CA -0.563 55.609 56.329 -0.262 0.000 1.826 28 c CB -1.172 41.116 42.510 -0.370 0.000 2.473 28 c HN 0.711 nan 8.230 nan 0.000 0.562 29 c N 3.739 122.153 118.600 -0.310 0.000 2.507 29 c HA 0.582 5.152 4.570 0.000 0.000 0.319 29 c C -0.067 173.930 174.090 -0.154 0.000 1.208 29 c CA -0.687 55.531 56.329 -0.186 0.000 1.619 29 c CB 0.520 42.993 42.510 -0.062 0.000 2.230 29 c HN 0.928 nan 8.230 nan 0.000 0.492 30 H N 2.812 121.827 119.070 -0.092 0.000 2.742 30 H HA 0.458 5.014 4.556 0.000 0.000 0.302 30 H C -0.280 175.029 175.328 -0.032 0.000 1.069 30 H CA 0.306 56.349 56.048 -0.009 0.000 1.446 30 H CB 1.293 31.128 29.762 0.121 0.000 1.462 30 H HN 0.806 nan 8.280 nan 0.000 0.499 31 V N 4.015 123.700 119.914 -0.382 0.000 2.583 31 V HA 0.381 4.501 4.120 0.000 0.000 0.287 31 V C 0.348 176.321 176.094 -0.202 0.000 1.051 31 V CA -0.616 61.547 62.300 -0.228 0.000 1.010 31 V CB 0.908 32.602 31.823 -0.216 0.000 0.988 31 V HN 0.875 nan 8.190 nan 0.000 0.478 32 T N 1.765 116.308 114.554 -0.017 0.000 2.879 32 T HA 0.421 4.771 4.350 0.000 0.000 0.290 32 T C -0.468 174.232 174.700 -0.000 0.000 0.993 32 T CA -0.736 61.387 62.100 0.038 0.000 0.975 32 T CB 1.663 70.597 68.868 0.110 0.000 0.981 32 T HN 0.653 nan 8.240 nan 0.000 0.439 33 Q N 1.974 121.767 119.800 -0.012 0.000 2.432 33 Q HA 0.167 4.507 4.340 0.000 0.000 0.264 33 Q C 0.141 176.134 176.000 -0.012 0.000 1.035 33 Q CA -0.162 55.629 55.803 -0.021 0.000 0.908 33 Q CB 0.615 29.339 28.738 -0.023 0.000 1.280 33 Q HN 0.818 nan 8.270 nan 0.000 0.455 34 L N 0.598 121.810 121.223 -0.019 0.000 2.358 34 L HA 0.395 4.735 4.340 0.000 0.000 0.274 34 L C -0.033 176.820 176.870 -0.028 0.000 1.136 34 L CA -0.103 54.726 54.840 -0.017 0.000 0.970 34 L CB 0.329 42.379 42.059 -0.015 0.000 1.314 34 L HN 0.195 nan 8.230 nan 0.000 0.427 35 R N 4.320 124.806 120.500 -0.023 0.000 2.288 35 R HA 0.499 4.839 4.340 0.000 0.000 0.330 35 R C 0.676 176.950 176.300 -0.044 0.000 1.069 35 R CA 0.203 56.285 56.100 -0.030 0.000 0.941 35 R CB 0.883 31.172 30.300 -0.018 0.000 0.998 35 R HN 0.957 nan 8.270 nan 0.000 0.452 36 A N 2.426 125.208 122.820 -0.063 0.000 2.546 36 A HA -0.219 4.101 4.320 0.000 0.000 0.295 36 A C 0.073 177.573 177.584 -0.139 0.000 1.455 36 A CA 1.279 53.262 52.037 -0.090 0.000 0.730 36 A CB -1.155 17.808 19.000 -0.063 0.000 1.111 36 A HN 0.852 nan 8.150 nan 0.000 0.411 37 Q N -1.121 118.561 119.800 -0.196 0.000 2.728 37 Q HA 0.552 4.892 4.340 0.000 0.000 0.378 37 Q C -1.377 174.350 176.000 -0.455 0.000 0.670 37 Q CA -0.601 55.006 55.803 -0.326 0.000 0.915 37 Q CB 1.035 29.726 28.738 -0.078 0.000 1.128 37 Q HN 0.946 nan 8.270 nan 0.000 0.483 38 H N 0.672 119.732 119.070 -0.016 0.000 2.547 38 H HA 0.386 4.942 4.556 0.000 0.000 0.342 38 H C -0.122 175.192 175.328 -0.025 0.000 1.048 38 H CA -0.617 55.419 56.048 -0.020 0.000 1.204 38 H CB 0.695 30.446 29.762 -0.018 0.000 1.493 38 H HN 0.444 nan 8.280 nan 0.000 0.511 39 L N 1.466 122.729 121.223 0.066 0.000 2.636 39 L HA 0.450 4.790 4.340 0.000 0.000 0.163 39 L C -0.021 176.859 176.870 0.017 0.000 1.052 39 L CA -0.933 53.918 54.840 0.019 0.000 1.170 39 L CB -0.065 41.984 42.059 -0.017 0.000 1.864 39 L HN 0.560 nan 8.230 nan 0.000 0.472 40 L N -2.610 118.602 121.223 -0.018 0.000 2.505 40 L HA 0.905 5.245 4.340 0.000 0.000 0.266 40 L C -0.481 176.356 176.870 -0.056 0.000 0.954 40 L CA -0.879 53.943 54.840 -0.029 0.000 0.852 40 L CB 1.528 43.570 42.059 -0.028 0.000 1.282 40 L HN 0.732 nan 8.230 nan 0.000 0.403 41 A N 2.734 125.522 122.820 -0.054 0.000 2.275 41 A HA 0.673 4.993 4.320 0.000 0.000 0.282 41 A C 0.838 178.374 177.584 -0.079 0.000 1.275 41 A CA -0.448 51.543 52.037 -0.077 0.000 0.842 41 A CB 0.212 19.178 19.000 -0.056 0.000 1.280 41 A HN 0.869 nan 8.150 nan 0.000 0.508 42 L N -1.012 120.159 121.223 -0.087 0.000 2.395 42 L HA 0.043 4.383 4.340 0.000 0.000 0.218 42 L C 2.038 178.891 176.870 -0.028 0.000 1.130 42 L CA 1.617 56.421 54.840 -0.060 0.000 0.826 42 L CB -1.037 40.992 42.059 -0.049 0.000 0.941 42 L HN 0.901 nan 8.230 nan 0.000 0.451 43 E N 0.941 121.123 120.200 -0.029 0.000 2.136 43 E HA -0.273 4.077 4.350 0.000 0.000 0.202 43 E C 1.833 178.422 176.600 -0.017 0.000 1.019 43 E CA 2.032 58.420 56.400 -0.019 0.000 0.819 43 E CB -0.028 29.659 29.700 -0.021 0.000 0.739 43 E HN 0.534 nan 8.360 nan 0.000 0.458 44 N N -0.417 118.270 118.700 -0.022 0.000 2.432 44 N HA 0.080 4.820 4.740 0.000 0.000 0.174 44 N C 0.317 175.816 175.510 -0.019 0.000 1.037 44 N CA 0.285 53.323 53.050 -0.020 0.000 0.892 44 N CB 0.219 38.693 38.487 -0.023 0.000 1.049 44 N HN 0.203 nan 8.380 nan 0.000 0.442 45 I N 1.434 121.990 120.570 -0.022 0.000 2.696 45 I HA -0.029 4.141 4.170 0.000 0.000 0.284 45 I C 0.749 176.857 176.117 -0.015 0.000 1.129 45 I CA 0.297 61.584 61.300 -0.022 0.000 1.410 45 I CB 0.814 38.799 38.000 -0.026 0.000 1.399 45 I HN 0.060 nan 8.210 nan 0.000 0.579 46 S N 1.487 117.170 115.700 -0.029 0.000 3.067 46 S HA 0.339 4.809 4.470 0.000 0.000 0.253 46 S C -0.432 174.121 174.600 -0.078 0.000 0.942 46 S CA -0.638 57.542 58.200 -0.033 0.000 1.197 46 S CB 0.195 63.380 63.200 -0.025 0.000 1.143 46 S HN 0.658 nan 8.310 nan 0.000 0.638 47 D N 0.953 121.280 120.400 -0.122 0.000 2.836 47 D HA 0.423 5.062 4.640 0.000 0.000 0.215 47 D C -1.526 174.566 176.300 -0.348 0.000 1.255 47 D CA -0.200 53.634 54.000 -0.277 0.000 0.822 47 D CB 2.003 42.622 40.800 -0.301 0.000 1.656 47 D HN 0.222 nan 8.370 nan 0.000 0.511 48 I N 2.399 122.672 120.570 -0.494 0.000 2.529 48 I HA 0.210 4.380 4.170 0.000 0.000 0.284 48 I C -1.257 174.543 176.117 -0.527 0.000 1.088 48 I CA -0.675 60.392 61.300 -0.387 0.000 1.062 48 I CB 1.378 39.283 38.000 -0.158 0.000 1.218 48 I HN 0.173 nan 8.210 nan 0.000 0.442 49 Y N 6.253 126.391 120.300 -0.271 0.000 2.326 49 Y HA 0.590 5.140 4.550 0.000 0.000 0.337 49 Y C 0.054 175.850 175.900 -0.172 0.000 1.023 49 Y CA -0.493 57.324 58.100 -0.472 0.000 1.143 49 Y CB 1.092 38.898 38.460 -1.091 0.000 1.183 49 Y HN 0.303 nan 8.280 nan 0.000 0.485 50 L N 3.943 125.266 121.223 0.167 0.000 2.322 50 L HA 0.778 5.118 4.340 0.000 0.000 0.269 50 L C -0.200 176.849 176.870 0.300 0.000 1.012 50 L CA -1.431 53.527 54.840 0.196 0.000 0.815 50 L CB 1.746 43.884 42.059 0.132 0.000 1.295 50 L HN 0.440 nan 8.230 nan 0.000 0.438 51 V N -1.770 118.272 119.914 0.214 0.000 3.193 51 V HA 0.751 4.871 4.120 0.000 0.000 0.320 51 V C 0.128 176.314 176.094 0.153 0.000 1.112 51 V CA -0.653 61.731 62.300 0.140 0.000 1.026 51 V CB 1.566 33.461 31.823 0.120 0.000 1.128 51 V HN 0.871 nan 8.190 nan 0.000 0.452 52 S N 0.506 116.166 115.700 -0.067 0.000 2.690 52 S HA 0.313 4.783 4.470 0.000 0.000 0.291 52 S C 0.610 175.052 174.600 -0.264 0.000 1.138 52 S CA -0.178 57.909 58.200 -0.189 0.000 1.013 52 S CB 1.057 64.033 63.200 -0.374 0.000 1.053 52 S HN 1.111 nan 8.310 nan 0.000 0.539 53 N N 0.375 118.736 118.700 -0.565 0.000 2.523 53 N HA -0.103 4.637 4.740 0.000 0.000 0.208 53 N C 0.551 175.904 175.510 -0.262 0.000 1.313 53 N CA 0.451 53.085 53.050 -0.693 0.000 0.853 53 N CB -0.564 37.483 38.487 -0.733 0.000 1.090 53 N HN 0.939 nan 8.380 nan 0.000 0.463 54 Q N -3.500 116.196 119.800 -0.174 0.000 1.687 54 Q HA -0.033 4.307 4.340 0.000 0.000 0.173 54 Q C 1.050 176.999 176.000 -0.084 0.000 0.704 54 Q CA 0.184 55.948 55.803 -0.065 0.000 0.762 54 Q CB -0.619 28.148 28.738 0.050 0.000 1.202 54 Q HN 0.041 nan 8.270 nan 0.000 0.384 55 T N 0.551 114.913 114.554 -0.320 0.000 2.502 55 T HA -0.178 4.172 4.350 0.000 0.000 0.258 55 T C 1.699 176.345 174.700 -0.090 0.000 1.146 55 T CA 2.250 64.092 62.100 -0.430 0.000 1.208 55 T CB -0.569 67.967 68.868 -0.555 0.000 0.864 55 T HN 0.525 nan 8.240 nan 0.000 0.402 56 c N 0.783 119.359 118.600 -0.041 0.000 6.923 56 c HA 0.271 4.841 4.570 0.000 0.000 0.287 56 c C 1.339 175.441 174.090 0.020 0.000 1.219 56 c CA 0.818 57.179 56.329 0.055 0.000 1.955 56 c CB -0.762 41.802 42.510 0.091 0.000 1.921 56 c HN 0.866 nan 8.230 nan 0.000 0.357 57 D N -1.736 118.605 120.400 -0.098 0.000 3.285 57 D HA 0.331 4.971 4.640 0.000 0.000 0.273 57 D C 0.549 176.522 176.300 -0.546 0.000 1.295 57 D CA 0.837 54.655 54.000 -0.304 0.000 0.762 57 D CB -0.291 40.288 40.800 -0.369 0.000 1.379 57 D HN 0.729 nan 8.370 nan 0.000 0.612 58 G N 0.668 109.358 108.800 -0.185 0.000 2.284 58 G HA2 -0.325 3.635 3.960 0.000 0.000 0.261 58 G HA3 -0.325 3.635 3.960 0.000 0.000 0.261 58 G C 0.226 175.259 174.900 0.222 0.000 0.997 58 G CA 0.325 45.419 45.100 -0.010 0.000 0.621 58 G HN 0.355 nan 8.290 nan 0.000 0.534 59 F N 2.224 122.267 119.950 0.156 0.000 2.502 59 F HA 0.557 5.084 4.527 0.000 0.000 0.371 59 F C 1.182 176.898 175.800 -0.140 0.000 1.083 59 F CA -0.741 57.267 58.000 0.013 0.000 1.174 59 F CB 1.210 40.226 39.000 0.027 0.000 1.096 59 F HN 0.045 nan 8.300 nan 0.000 0.545 60 S N 6.017 121.480 115.700 -0.395 0.000 2.700 60 S HA 0.440 4.910 4.470 0.000 0.000 0.321 60 S C -0.288 174.103 174.600 -0.347 0.000 1.161 60 S CA -0.477 57.120 58.200 -1.005 0.000 1.078 60 S CB -0.849 61.401 63.200 -1.584 0.000 1.302 60 S HN 0.498 nan 8.310 nan 0.000 0.540 61 L N 3.638 124.777 121.223 -0.140 0.000 2.334 61 L HA 0.897 5.237 4.340 0.000 0.000 0.270 61 L C 0.144 177.000 176.870 -0.022 0.000 1.018 61 L CA -0.831 53.965 54.840 -0.073 0.000 0.811 61 L CB 1.811 43.841 42.059 -0.049 0.000 1.271 61 L HN 0.627 nan 8.230 nan 0.000 0.443 62 A N 0.749 123.557 122.820 -0.020 0.000 2.539 62 A HA 0.804 5.124 4.320 0.000 0.000 0.296 62 A C -1.134 176.454 177.584 0.007 0.000 1.073 62 A CA -0.474 51.570 52.037 0.012 0.000 0.700 62 A CB 1.894 20.903 19.000 0.016 0.000 1.296 62 A HN 0.529 nan 8.150 nan 0.000 0.405 63 S N 1.035 116.750 115.700 0.025 0.000 2.498 63 S HA 0.538 5.008 4.470 0.000 0.000 0.317 63 S C -0.713 173.899 174.600 0.020 0.000 1.090 63 S CA -0.382 57.843 58.200 0.041 0.000 1.089 63 S CB 0.730 63.988 63.200 0.097 0.000 0.997 63 S HN 0.519 nan 8.310 nan 0.000 0.470 64 L N 3.909 125.135 121.223 0.004 0.000 2.270 64 L HA 0.403 4.743 4.340 0.000 0.000 0.286 64 L C -0.463 176.404 176.870 -0.004 0.000 1.059 64 L CA -0.576 54.254 54.840 -0.017 0.000 0.839 64 L CB 0.179 42.224 42.059 -0.024 0.000 1.221 64 L HN 0.486 nan 8.230 nan 0.000 0.431 65 N N 1.826 120.515 118.700 -0.018 0.000 2.421 65 N HA 0.460 5.200 4.740 0.000 0.000 0.285 65 N C -0.796 174.705 175.510 -0.015 0.000 1.027 65 N CA -0.306 52.750 53.050 0.011 0.000 0.918 65 N CB 1.850 40.379 38.487 0.070 0.000 1.152 65 N HN 0.492 nan 8.380 nan 0.000 0.485 66 S N 1.035 116.733 115.700 -0.003 0.000 2.677 66 S HA 0.542 5.012 4.470 0.000 0.000 0.283 66 S C -3.094 171.505 174.600 -0.002 0.000 1.159 66 S CA -1.383 56.811 58.200 -0.009 0.000 1.001 66 S CB 2.362 65.553 63.200 -0.014 0.000 1.032 66 S HN 0.255 nan 8.310 nan 0.000 0.487 67 P HA 0.214 nan 4.420 nan 0.000 0.271 67 P C -0.708 176.590 177.300 -0.003 0.000 1.216 67 P CA -0.281 62.819 63.100 0.001 0.000 0.771 67 P CB 0.796 32.497 31.700 0.002 0.000 0.864 68 K N 3.129 123.527 120.400 -0.002 0.000 2.132 68 K HA 0.177 4.497 4.320 0.000 0.000 0.241 68 K C 0.837 177.433 176.600 -0.006 0.000 1.000 68 K CA -0.391 55.893 56.287 -0.006 0.000 0.911 68 K CB 0.721 33.218 32.500 -0.006 0.000 1.093 68 K HN 0.562 nan 8.250 nan 0.000 0.460 69 N N -1.043 117.651 118.700 -0.008 0.000 1.742 69 N HA -0.323 4.417 4.740 0.000 0.000 0.162 69 N C 0.845 176.351 175.510 -0.007 0.000 0.678 69 N CA 1.270 54.315 53.050 -0.008 0.000 1.210 69 N CB -1.419 37.065 38.487 -0.005 0.000 1.358 69 N HN 0.711 nan 8.380 nan 0.000 0.440 70 G N -0.459 108.338 108.800 -0.004 0.000 2.571 70 G HA2 0.396 4.356 3.960 0.000 0.000 0.225 70 G HA3 0.396 4.356 3.960 0.000 0.000 0.225 70 G C 0.459 175.357 174.900 -0.002 0.000 1.731 70 G CA 0.981 46.078 45.100 -0.004 0.000 0.858 70 G HN 0.691 nan 8.290 nan 0.000 0.611 71 S N -0.069 115.630 115.700 -0.000 0.000 2.561 71 S HA 0.311 4.781 4.470 0.000 0.000 0.282 71 S C 0.172 174.774 174.600 0.004 0.000 1.123 71 S CA -0.665 57.536 58.200 0.001 0.000 1.011 71 S CB 0.337 63.538 63.200 0.002 0.000 1.244 71 S HN 0.136 nan 8.310 nan 0.000 0.503 72 N N 2.062 120.766 118.700 0.007 0.000 3.027 72 N HA 0.047 4.787 4.740 0.000 0.000 0.309 72 N C 0.652 176.168 175.510 0.010 0.000 1.222 72 N CA 0.157 53.213 53.050 0.010 0.000 1.187 72 N CB 0.093 38.589 38.487 0.015 0.000 1.458 72 N HN 0.659 nan 8.380 nan 0.000 0.535 73 Q N 0.561 120.365 119.800 0.007 0.000 2.225 73 Q HA 0.093 4.433 4.340 0.000 0.000 0.193 73 Q C -0.285 175.720 176.000 0.008 0.000 0.990 73 Q CA 0.380 56.187 55.803 0.007 0.000 0.841 73 Q CB 0.308 29.049 28.738 0.004 0.000 0.941 73 Q HN 0.300 nan 8.270 nan 0.000 0.516 74 L N 2.277 123.504 121.223 0.006 0.000 2.318 74 L HA 0.408 4.748 4.340 0.000 0.000 0.277 74 L C -1.467 175.408 176.870 0.008 0.000 1.008 74 L CA -0.530 54.314 54.840 0.007 0.000 0.846 74 L CB 1.732 43.793 42.059 0.004 0.000 1.220 74 L HN -0.017 nan 8.230 nan 0.000 0.423 75 V N 6.098 126.020 119.914 0.013 0.000 2.406 75 V HA 0.359 4.479 4.120 0.000 0.000 0.272 75 V C 0.388 176.492 176.094 0.016 0.000 1.043 75 V CA -0.600 61.710 62.300 0.017 0.000 0.915 75 V CB 1.273 33.113 31.823 0.028 0.000 0.988 75 V HN 0.470 nan 8.190 nan 0.000 0.466 76 I N 4.088 124.665 120.570 0.012 0.000 2.371 76 I HA 0.294 4.464 4.170 0.000 0.000 0.290 76 I C 0.461 176.588 176.117 0.016 0.000 1.028 76 I CA 0.642 61.948 61.300 0.011 0.000 1.345 76 I CB 1.392 39.394 38.000 0.004 0.000 1.407 76 I HN 0.661 nan 8.210 nan 0.000 0.501 77 S N 8.059 123.770 115.700 0.018 0.000 2.774 77 S HA 0.599 5.069 4.470 0.000 0.000 0.297 77 S C -0.428 174.182 174.600 0.016 0.000 1.143 77 S CA -0.837 57.377 58.200 0.025 0.000 1.090 77 S CB 0.554 63.775 63.200 0.034 0.000 1.019 77 S HN 0.728 nan 8.310 nan 0.000 0.482 78 R N 1.956 122.462 120.500 0.010 0.000 2.803 78 R HA 0.739 5.079 4.340 0.000 0.000 0.276 78 R C -0.651 175.647 176.300 -0.003 0.000 0.978 78 R CA -0.767 55.335 56.100 0.005 0.000 0.939 78 R CB 0.538 30.839 30.300 0.001 0.000 1.179 78 R HN 0.448 nan 8.270 nan 0.000 0.472 79 c N 1.240 119.835 118.600 -0.009 0.000 2.605 79 c HA 0.779 5.349 4.570 0.000 0.000 0.404 79 c C 0.279 174.344 174.090 -0.041 0.000 1.284 79 c CA 0.417 56.730 56.329 -0.026 0.000 2.199 79 c CB 0.317 42.806 42.510 -0.035 0.000 2.647 79 c HN 0.868 nan 8.230 nan 0.000 0.604 80 A N 3.677 126.467 122.820 -0.050 0.000 2.569 80 A HA 0.604 4.924 4.320 0.000 0.000 0.290 80 A C -0.765 176.775 177.584 -0.073 0.000 1.136 80 A CA -0.507 51.494 52.037 -0.060 0.000 0.710 80 A CB 0.797 19.769 19.000 -0.047 0.000 1.303 80 A HN 0.817 nan 8.150 nan 0.000 0.413 81 N N 0.537 119.191 118.700 -0.077 0.000 2.406 81 N HA 0.217 4.957 4.740 0.000 0.000 0.251 81 N C 1.243 176.715 175.510 -0.063 0.000 1.069 81 N CA 0.719 53.716 53.050 -0.088 0.000 0.947 81 N CB 1.381 39.817 38.487 -0.085 0.000 1.111 81 N HN 0.758 nan 8.380 nan 0.000 0.497 82 G N 4.399 113.144 108.800 -0.093 0.000 2.628 82 G HA2 -0.261 3.699 3.960 0.000 0.000 0.217 82 G HA3 -0.261 3.699 3.960 0.000 0.000 0.217 82 G C 1.589 176.473 174.900 -0.027 0.000 1.240 82 G CA 0.820 45.872 45.100 -0.080 0.000 0.792 82 G HN 0.634 nan 8.290 nan 0.000 0.593 83 L N 0.376 121.552 121.223 -0.078 0.000 2.010 83 L HA -0.236 4.104 4.340 0.000 0.000 0.219 83 L C 2.853 179.810 176.870 0.146 0.000 1.077 83 L CA 1.638 56.543 54.840 0.109 0.000 0.773 83 L CB -0.610 41.489 42.059 0.066 0.000 0.892 83 L HN 0.232 nan 8.230 nan 0.000 0.436 84 N N -0.287 118.451 118.700 0.062 0.000 2.084 84 N HA -0.151 4.589 4.740 0.000 0.000 0.190 84 N C 1.870 177.420 175.510 0.067 0.000 1.030 84 N CA 1.601 54.678 53.050 0.045 0.000 0.849 84 N CB -0.302 38.184 38.487 -0.001 0.000 1.012 84 N HN 0.139 nan 8.380 nan 0.000 0.423 85 V N 1.329 121.288 119.914 0.076 0.000 2.233 85 V HA -0.193 3.927 4.120 0.000 0.000 0.247 85 V C 2.571 178.868 176.094 0.339 0.000 1.050 85 V CA 1.329 63.728 62.300 0.165 0.000 1.010 85 V CB -0.674 31.251 31.823 0.171 0.000 0.637 85 V HN 0.051 nan 8.190 nan 0.000 0.444 86 V N 1.112 121.180 119.914 0.257 0.000 2.324 86 V HA -0.286 3.834 4.120 0.000 0.000 0.250 86 V C 2.787 178.935 176.094 0.089 0.000 1.060 86 V CA 2.462 64.904 62.300 0.237 0.000 1.042 86 V CB -1.017 30.930 31.823 0.206 0.000 0.650 86 V HN 0.793 nan 8.190 nan 0.000 0.450 87 S N 0.398 116.062 115.700 -0.061 0.000 2.368 87 S HA -0.286 4.184 4.470 0.000 0.000 0.225 87 S C 1.970 176.524 174.600 -0.077 0.000 1.030 87 S CA 1.811 59.866 58.200 -0.242 0.000 0.999 87 S CB -0.875 62.194 63.200 -0.218 0.000 0.844 87 S HN 0.577 nan 8.310 nan 0.000 0.459 88 F N 2.051 121.927 119.950 -0.124 0.000 2.043 88 F HA -0.077 4.450 4.527 0.000 0.000 0.297 88 F C 1.818 177.503 175.800 -0.193 0.000 1.121 88 F CA 1.596 59.481 58.000 -0.191 0.000 1.199 88 F CB -0.898 37.927 39.000 -0.292 0.000 0.968 88 F HN 0.192 nan 8.300 nan 0.000 0.478 89 F N 0.849 120.673 119.950 -0.211 0.000 2.095 89 F HA -0.219 4.308 4.527 0.000 0.000 0.298 89 F C 2.435 178.074 175.800 -0.268 0.000 1.104 89 F CA 1.900 59.715 58.000 -0.308 0.000 1.232 89 F CB -0.965 38.019 39.000 -0.026 0.000 0.987 89 F HN 0.008 nan 8.300 nan 0.000 0.475 90 I N -0.981 119.587 120.570 -0.003 0.000 2.264 90 I HA -0.352 3.818 4.170 0.000 0.000 0.248 90 I C 2.369 178.411 176.117 -0.125 0.000 1.111 90 I CA 1.362 62.623 61.300 -0.066 0.000 1.382 90 I CB -0.578 37.345 38.000 -0.128 0.000 1.060 90 I HN 0.070 nan 8.210 nan 0.000 0.418 91 S N 0.729 116.312 115.700 -0.195 0.000 2.345 91 S HA -0.076 4.394 4.470 0.000 0.000 0.220 91 S C 2.031 176.496 174.600 -0.224 0.000 1.031 91 S CA 1.069 59.151 58.200 -0.197 0.000 0.996 91 S CB -0.206 62.870 63.200 -0.205 0.000 0.882 91 S HN 0.323 nan 8.310 nan 0.000 0.445 92 I N 1.623 121.972 120.570 -0.367 0.000 2.208 92 I HA -0.213 3.957 4.170 0.000 0.000 0.245 92 I C 2.105 178.123 176.117 -0.165 0.000 1.097 92 I CA 1.201 62.308 61.300 -0.322 0.000 1.363 92 I CB -0.484 37.219 38.000 -0.495 0.000 1.051 92 I HN 0.264 nan 8.210 nan 0.000 0.413 93 L N 0.450 121.601 121.223 -0.121 0.000 1.989 93 L HA -0.253 4.087 4.340 0.000 0.000 0.211 93 L C 2.583 179.422 176.870 -0.053 0.000 1.071 93 L CA 1.715 56.522 54.840 -0.055 0.000 0.749 93 L CB -0.648 41.397 42.059 -0.023 0.000 0.890 93 L HN 0.202 nan 8.230 nan 0.000 0.431 94 K N -0.013 120.349 120.400 -0.062 0.000 2.057 94 K HA -0.153 4.167 4.320 0.000 0.000 0.207 94 K C 2.120 178.690 176.600 -0.050 0.000 1.049 94 K CA 1.205 57.463 56.287 -0.049 0.000 0.931 94 K CB -0.135 32.334 32.500 -0.051 0.000 0.714 94 K HN 0.186 nan 8.250 nan 0.000 0.440 95 R N 0.506 120.965 120.500 -0.069 0.000 2.328 95 R HA -0.026 4.314 4.340 0.000 0.000 0.207 95 R C 0.678 176.949 176.300 -0.049 0.000 1.056 95 R CA 1.185 57.248 56.100 -0.061 0.000 1.016 95 R CB 0.154 30.405 30.300 -0.081 0.000 0.872 95 R HN 0.144 nan 8.270 nan 0.000 0.471 96 S N -2.317 113.356 115.700 -0.045 0.000 3.025 96 S HA 0.113 4.583 4.470 0.000 0.000 0.251 96 S C 0.746 175.333 174.600 -0.022 0.000 0.954 96 S CA -0.565 57.615 58.200 -0.032 0.000 1.092 96 S CB 0.953 64.132 63.200 -0.034 0.000 1.079 96 S HN 0.022 nan 8.310 nan 0.000 0.543 97 S N 2.706 118.394 115.700 -0.021 0.000 2.400 97 S HA -0.152 4.318 4.470 0.000 0.000 0.232 97 S C 2.055 176.650 174.600 -0.008 0.000 1.025 97 S CA 1.897 60.089 58.200 -0.013 0.000 0.993 97 S CB -0.578 62.614 63.200 -0.012 0.000 0.808 97 S HN 0.879 nan 8.310 nan 0.000 0.478 98 S N 0.201 115.895 115.700 -0.010 0.000 2.547 98 S HA 0.254 4.724 4.470 0.000 0.000 0.235 98 S C 0.890 175.487 174.600 -0.005 0.000 0.980 98 S CA 0.594 58.789 58.200 -0.007 0.000 0.941 98 S CB -0.197 62.998 63.200 -0.008 0.000 0.763 98 S HN 0.636 nan 8.310 nan 0.000 0.532 99 A N 0.599 123.416 122.820 -0.005 0.000 2.795 99 A HA 0.627 4.947 4.320 0.000 0.000 0.282 99 A C -0.462 177.122 177.584 0.001 0.000 0.964 99 A CA -0.775 51.261 52.037 -0.003 0.000 1.045 99 A CB -0.126 18.871 19.000 -0.005 0.000 1.174 99 A HN 0.657 nan 8.150 nan 0.000 0.493 100 L N -3.809 117.416 121.223 0.003 0.000 2.592 100 L HA 0.884 5.224 4.340 0.000 0.000 0.258 100 L C -0.675 176.203 176.870 0.013 0.000 0.926 100 L CA -0.376 54.470 54.840 0.010 0.000 0.885 100 L CB 0.886 42.951 42.059 0.010 0.000 1.380 100 L HN -0.038 nan 8.230 nan 0.000 0.415 101 T N -0.531 114.036 114.554 0.022 0.000 2.696 101 T HA 0.936 5.286 4.350 0.000 0.000 0.291 101 T C 0.332 175.060 174.700 0.046 0.000 1.095 101 T CA -0.067 62.048 62.100 0.025 0.000 1.026 101 T CB 1.466 70.347 68.868 0.020 0.000 1.390 101 T HN 1.696 nan 8.240 nan 0.000 0.513 102 G N 0.580 109.409 108.800 0.048 0.000 2.550 102 G HA2 -0.308 3.652 3.960 0.000 0.000 0.277 102 G HA3 -0.308 3.652 3.960 0.000 0.000 0.277 102 G C 0.454 175.408 174.900 0.091 0.000 1.190 102 G CA 1.028 46.182 45.100 0.090 0.000 0.971 102 G HN 0.881 nan 8.290 nan 0.000 0.559 103 H N 0.240 119.309 119.070 -0.002 0.000 2.352 103 H HA 0.076 4.632 4.556 0.000 0.000 0.299 103 H C 2.464 177.789 175.328 -0.006 0.000 1.097 103 H CA 1.640 57.686 56.048 -0.004 0.000 1.311 103 H CB -0.331 29.427 29.762 -0.006 0.000 1.377 103 H HN 0.311 nan 8.280 nan 0.000 0.504 104 L N 0.535 121.836 121.223 0.129 0.000 2.885 104 L HA -0.051 4.289 4.340 0.000 0.000 0.258 104 L C 2.033 178.924 176.870 0.036 0.000 1.146 104 L CA 0.650 55.529 54.840 0.064 0.000 0.922 104 L CB -0.105 41.981 42.059 0.046 0.000 1.138 104 L HN 0.268 nan 8.230 nan 0.000 0.431 105 R N -0.883 119.634 120.500 0.028 0.000 2.561 105 R HA 0.043 4.383 4.340 0.000 0.000 0.213 105 R C 1.581 177.880 176.300 -0.002 0.000 0.885 105 R CA 0.103 56.209 56.100 0.010 0.000 1.002 105 R CB 0.458 30.762 30.300 0.007 0.000 1.432 105 R HN 0.256 nan 8.270 nan 0.000 0.651 106 E N 0.890 121.081 120.200 -0.014 0.000 2.170 106 E HA -0.098 4.252 4.350 0.000 0.000 0.191 106 E C 1.694 178.285 176.600 -0.017 0.000 0.981 106 E CA 0.634 57.015 56.400 -0.031 0.000 0.830 106 E CB 0.127 29.779 29.700 -0.080 0.000 0.775 106 E HN 0.105 nan 8.360 nan 0.000 0.470 107 L N 1.305 122.527 121.223 -0.002 0.000 2.042 107 L HA -0.170 4.170 4.340 0.000 0.000 0.210 107 L C 2.075 178.950 176.870 0.009 0.000 1.076 107 L CA 1.419 56.264 54.840 0.008 0.000 0.749 107 L CB -0.450 41.622 42.059 0.021 0.000 0.893 107 L HN 0.143 nan 8.230 nan 0.000 0.432 108 L N -0.409 120.820 121.223 0.010 0.000 1.976 108 L HA -0.194 4.146 4.340 0.000 0.000 0.209 108 L C 2.650 179.531 176.870 0.017 0.000 1.071 108 L CA 2.683 57.529 54.840 0.011 0.000 0.746 108 L CB -1.266 40.796 42.059 0.004 0.000 0.890 108 L HN 0.607 nan 8.230 nan 0.000 0.432 109 T N -3.655 110.906 114.554 0.012 0.000 2.737 109 T HA -0.229 4.121 4.350 0.000 0.000 0.269 109 T C 1.719 176.433 174.700 0.024 0.000 1.040 109 T CA 1.940 64.049 62.100 0.016 0.000 1.142 109 T CB -1.539 67.333 68.868 0.007 0.000 0.861 109 T HN 0.619 nan 8.240 nan 0.000 0.456 110 T N -0.239 114.327 114.554 0.018 0.000 2.978 110 T HA 0.185 4.535 4.350 0.000 0.000 0.262 110 T C 1.824 176.550 174.700 0.044 0.000 1.063 110 T CA 0.305 62.419 62.100 0.023 0.000 1.140 110 T CB -0.483 68.391 68.868 0.011 0.000 0.886 110 T HN 0.190 nan 8.240 nan 0.000 0.470 111 L N 1.339 122.590 121.223 0.046 0.000 2.156 111 L HA 0.202 4.542 4.340 0.000 0.000 0.208 111 L C 2.466 179.406 176.870 0.116 0.000 1.095 111 L CA 1.487 56.368 54.840 0.070 0.000 0.770 111 L CB -0.585 41.500 42.059 0.044 0.000 0.914 111 L HN 0.292 nan 8.230 nan 0.000 0.439 112 E N -1.224 119.034 120.200 0.097 0.000 2.072 112 E HA -0.180 4.170 4.350 0.000 0.000 0.191 112 E C 1.925 178.625 176.600 0.167 0.000 0.985 112 E CA 1.718 58.202 56.400 0.140 0.000 0.801 112 E CB -0.193 29.561 29.700 0.090 0.000 0.750 112 E HN 0.603 nan 8.360 nan 0.000 0.452 113 T N 1.014 115.628 114.554 0.100 0.000 2.759 113 T HA -0.182 4.168 4.350 0.000 0.000 0.269 113 T C 1.970 176.712 174.700 0.070 0.000 1.042 113 T CA 0.997 63.138 62.100 0.069 0.000 1.140 113 T CB -0.300 68.590 68.868 0.035 0.000 0.864 113 T HN 0.049 nan 8.240 nan 0.000 0.455 114 L N 0.138 121.423 121.223 0.103 0.000 2.027 114 L HA 0.036 4.376 4.340 0.000 0.000 0.206 114 L C 2.352 179.359 176.870 0.229 0.000 1.074 114 L CA 1.555 56.464 54.840 0.114 0.000 0.745 114 L CB -1.178 40.974 42.059 0.154 0.000 0.898 114 L HN 0.239 nan 8.230 nan 0.000 0.433 115 Y N 0.778 121.173 120.300 0.159 0.000 2.193 115 Y HA -0.121 4.429 4.550 0.000 0.000 0.285 115 Y C 2.115 178.128 175.900 0.188 0.000 1.166 115 Y CA 1.694 59.916 58.100 0.204 0.000 1.181 115 Y CB -0.769 37.766 38.460 0.126 0.000 0.976 115 Y HN 0.249 nan 8.280 nan 0.000 0.520 116 G N -1.599 107.232 108.800 0.051 0.000 3.088 116 G HA2 -0.022 3.938 3.960 0.000 0.000 0.212 116 G HA3 -0.022 3.938 3.960 0.000 0.000 0.212 116 G C 1.465 176.320 174.900 -0.074 0.000 1.173 116 G CA 0.585 45.645 45.100 -0.066 0.000 0.779 116 G HN 0.495 nan 8.290 nan 0.000 0.540 117 S N -0.431 115.210 115.700 -0.099 0.000 2.478 117 S HA 0.307 4.777 4.470 0.000 0.000 0.222 117 S C 0.473 174.877 174.600 -0.327 0.000 1.008 117 S CA -0.440 57.620 58.200 -0.233 0.000 0.928 117 S CB -0.139 62.855 63.200 -0.344 0.000 0.781 117 S HN 0.026 nan 8.310 nan 0.000 0.518 118 F N 3.258 123.149 119.950 -0.098 0.000 2.375 118 F HA 0.539 5.066 4.527 0.000 0.000 0.333 118 F C 0.820 176.547 175.800 -0.122 0.000 1.104 118 F CA -0.636 57.307 58.000 -0.096 0.000 1.149 118 F CB 1.388 40.337 39.000 -0.086 0.000 1.190 118 F HN 0.137 nan 8.300 nan 0.000 0.533 119 S N 1.105 116.868 115.700 0.106 0.000 2.640 119 S HA 0.464 4.934 4.470 0.000 0.000 0.320 119 S C 0.176 174.766 174.600 -0.016 0.000 1.097 119 S CA -0.799 57.405 58.200 0.006 0.000 1.092 119 S CB 0.995 64.186 63.200 -0.014 0.000 0.988 119 S HN 0.355 nan 8.310 nan 0.000 0.470 120 V N 2.920 122.786 119.914 -0.079 0.000 2.244 120 V HA -0.150 3.970 4.120 0.000 0.000 0.244 120 V C 2.237 178.135 176.094 -0.326 0.000 1.042 120 V CA 1.974 64.183 62.300 -0.152 0.000 1.006 120 V CB -1.245 30.484 31.823 -0.156 0.000 0.641 120 V HN 0.892 nan 8.190 nan 0.000 0.446 121 E N 0.938 120.908 120.200 -0.382 0.000 2.448 121 E HA -0.222 4.128 4.350 0.000 0.000 0.203 121 E C 1.276 177.635 176.600 -0.403 0.000 1.046 121 E CA 1.360 57.383 56.400 -0.628 0.000 0.871 121 E CB -0.557 29.034 29.700 -0.182 0.000 0.790 121 E HN 0.645 nan 8.360 nan 0.000 0.545 122 D N -0.571 119.708 120.400 -0.202 0.000 2.271 122 D HA 0.025 4.665 4.640 0.000 0.000 0.206 122 D C 0.978 177.278 176.300 0.000 0.000 0.967 122 D CA 0.251 54.224 54.000 -0.045 0.000 0.867 122 D CB 0.066 40.860 40.800 -0.010 0.000 0.960 122 D HN 0.096 nan 8.370 nan 0.000 0.509 123 L N 0.059 121.248 121.223 -0.056 0.000 2.549 123 L HA -0.029 4.311 4.340 0.000 0.000 0.229 123 L C 1.381 178.320 176.870 0.113 0.000 1.158 123 L CA 0.653 55.538 54.840 0.076 0.000 0.842 123 L CB -0.558 41.533 42.059 0.053 0.000 0.952 123 L HN -0.001 nan 8.230 nan 0.000 0.452 124 F N 0.182 120.179 119.950 0.078 0.000 2.202 124 F HA -0.085 4.442 4.527 0.000 0.000 0.301 124 F C 2.117 177.951 175.800 0.057 0.000 1.082 124 F CA 1.045 59.079 58.000 0.055 0.000 1.313 124 F CB -0.892 38.133 39.000 0.042 0.000 1.024 124 F HN 0.121 nan 8.300 nan 0.000 0.495 125 G N -1.226 107.725 108.800 0.252 0.000 4.144 125 G HA2 0.530 4.490 3.960 0.000 0.000 0.297 125 G HA3 0.530 4.490 3.960 0.000 0.000 0.297 125 G C -0.408 174.579 174.900 0.145 0.000 1.090 125 G CA 0.322 45.522 45.100 0.166 0.000 0.870 125 G HN 0.369 nan 8.290 nan 0.000 0.532 126 A N 0.267 123.196 122.820 0.181 0.000 2.337 126 A HA 0.615 4.935 4.320 0.000 0.000 0.329 126 A C -0.210 177.511 177.584 0.228 0.000 1.146 126 A CA -0.847 51.327 52.037 0.227 0.000 0.800 126 A CB 0.727 19.946 19.000 0.366 0.000 1.220 126 A HN 0.191 nan 8.150 nan 0.000 0.472 127 N N 2.063 120.890 118.700 0.212 0.000 2.543 127 N HA 0.120 4.860 4.740 0.000 0.000 0.289 127 N C 0.672 176.283 175.510 0.167 0.000 1.223 127 N CA -0.227 52.914 53.050 0.152 0.000 1.080 127 N CB 0.116 38.661 38.487 0.097 0.000 1.450 127 N HN 0.564 nan 8.380 nan 0.000 0.501 128 L N 0.941 122.215 121.223 0.084 0.000 2.263 128 L HA -0.163 4.177 4.340 0.000 0.000 0.216 128 L C 0.426 177.329 176.870 0.055 0.000 1.111 128 L CA 1.456 56.259 54.840 -0.061 0.000 0.773 128 L CB -0.553 41.466 42.059 -0.067 0.000 0.906 128 L HN 0.468 nan 8.230 nan 0.000 0.439 129 N N -0.840 117.935 118.700 0.125 0.000 3.040 129 N HA 0.171 4.911 4.740 0.000 0.000 0.305 129 N C 0.267 175.817 175.510 0.066 0.000 1.611 129 N CA -0.122 53.032 53.050 0.173 0.000 1.049 129 N CB 0.166 38.704 38.487 0.086 0.000 1.342 129 N HN 0.223 nan 8.380 nan 0.000 0.497 130 R N -0.650 119.872 120.500 0.037 0.000 2.767 130 R HA 0.339 4.679 4.340 0.000 0.000 0.377 130 R C -0.889 175.076 176.300 -0.559 0.000 1.151 130 R CA -0.250 55.714 56.100 -0.227 0.000 1.046 130 R CB -0.177 29.962 30.300 -0.267 0.000 1.404 130 R HN 0.052 nan 8.270 nan 0.000 0.580 131 Y N 0.000 120.360 120.300 0.099 0.000 2.660 131 Y HA 0.000 4.550 4.550 0.000 0.000 0.201 131 Y CA 0.000 58.151 58.100 0.084 0.000 1.940 131 Y CB 0.000 38.562 38.460 0.170 0.000 1.050 131 Y HN 0.000 nan 8.280 nan 0.000 0.758