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_J 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 0.000 176.357 176.519 -0.269 0.000 1.175 24 W CA 0.000 57.258 57.345 -0.145 0.000 1.226 24 W CB 0.000 29.407 29.460 -0.088 0.000 1.126 25 A N 0.724 123.429 122.820 -0.192 0.000 2.547 25 A HA 0.579 4.899 4.320 0.000 0.000 0.298 25 A C -1.631 175.753 177.584 -0.334 0.000 1.062 25 A CA -0.572 51.218 52.037 -0.412 0.000 0.748 25 A CB -0.100 18.807 19.000 -0.155 0.000 1.288 25 A HN 0.102 nan 8.150 nan 0.000 0.396 26 Y N 1.698 121.999 120.300 0.001 0.000 2.392 26 Y HA 0.627 5.177 4.550 0.000 0.000 0.323 26 Y C -1.546 174.342 175.900 -0.020 0.000 1.291 26 Y CA -2.534 55.550 58.100 -0.025 0.000 1.345 26 Y CB -0.137 38.274 38.460 -0.081 0.000 1.320 26 Y HN 0.525 nan 8.280 nan 0.000 0.518 27 P HA 0.069 nan 4.420 nan 0.000 0.267 27 P C -0.897 176.402 177.300 -0.002 0.000 1.205 27 P CA -0.085 63.053 63.100 0.063 0.000 0.765 27 P CB 0.438 32.173 31.700 0.059 0.000 0.828 28 c N 3.543 122.064 118.600 -0.132 0.000 2.466 28 c HA 0.506 5.076 4.570 0.000 0.000 0.379 28 c C 1.419 175.261 174.090 -0.412 0.000 1.251 28 c CA -0.482 55.628 56.329 -0.366 0.000 2.263 28 c CB 0.032 42.087 42.510 -0.758 0.000 2.511 28 c HN 0.789 nan 8.230 nan 0.000 0.573 29 c N 1.132 119.569 118.600 -0.271 0.000 2.803 29 c HA 0.707 5.277 4.570 0.000 0.000 0.389 29 c C -0.094 174.015 174.090 0.032 0.000 1.433 29 c CA -0.693 55.587 56.329 -0.083 0.000 1.714 29 c CB 0.695 43.201 42.510 -0.008 0.000 2.106 29 c HN 0.970 nan 8.230 nan 0.000 0.480 30 H N -1.130 117.947 119.070 0.012 0.000 2.693 30 H HA 0.830 5.386 4.556 0.000 0.000 0.348 30 H C -1.151 174.169 175.328 -0.013 0.000 1.222 30 H CA -0.361 55.703 56.048 0.027 0.000 1.270 30 H CB 2.057 31.859 29.762 0.067 0.000 1.798 30 H HN 0.668 nan 8.280 nan 0.000 0.592 31 V N 0.112 119.609 119.914 -0.694 0.000 3.158 31 V HA 0.515 4.635 4.120 0.000 0.000 0.311 31 V C -0.831 174.947 176.094 -0.526 0.000 1.181 31 V CA -0.825 61.200 62.300 -0.459 0.000 1.054 31 V CB 1.921 33.563 31.823 -0.301 0.000 1.085 31 V HN 0.971 nan 8.190 nan 0.000 0.446 32 T N -0.368 114.032 114.554 -0.257 0.000 3.933 32 T HA 0.165 4.515 4.350 0.000 0.000 0.379 32 T C -0.028 174.606 174.700 -0.110 0.000 1.232 32 T CA -0.616 61.387 62.100 -0.162 0.000 1.122 32 T CB 1.402 70.212 68.868 -0.095 0.000 1.239 32 T HN 0.664 nan 8.240 nan 0.000 0.475 33 Q N 0.816 120.562 119.800 -0.090 0.000 2.592 33 Q HA -0.074 4.266 4.340 0.000 0.000 0.219 33 Q C -0.071 175.891 176.000 -0.064 0.000 0.984 33 Q CA 0.441 56.201 55.803 -0.071 0.000 0.911 33 Q CB -0.408 28.298 28.738 -0.054 0.000 0.962 33 Q HN 0.582 nan 8.270 nan 0.000 0.532 34 L N 0.188 121.372 121.223 -0.066 0.000 3.632 34 L HA -0.238 4.102 4.340 0.000 0.000 0.510 34 L C 0.111 176.946 176.870 -0.058 0.000 1.299 34 L CA 0.860 55.660 54.840 -0.067 0.000 0.829 34 L CB -1.536 40.476 42.059 -0.078 0.000 1.559 34 L HN 0.279 nan 8.230 nan 0.000 0.857 35 R N 1.357 121.830 120.500 -0.046 0.000 2.614 35 R HA 0.139 4.479 4.340 0.000 0.000 0.335 35 R C 1.681 177.960 176.300 -0.035 0.000 0.859 35 R CA 0.995 57.075 56.100 -0.034 0.000 1.123 35 R CB 0.031 30.315 30.300 -0.025 0.000 0.887 35 R HN 0.868 nan 8.270 nan 0.000 0.407 36 A N 2.911 125.715 122.820 -0.026 0.000 4.414 36 A HA -0.230 4.090 4.320 0.000 0.000 0.259 36 A C 0.499 178.067 177.584 -0.028 0.000 0.774 36 A CA 1.460 53.488 52.037 -0.015 0.000 1.184 36 A CB -1.056 17.939 19.000 -0.009 0.000 1.070 36 A HN 0.713 nan 8.150 nan 0.000 0.747 37 Q N 1.359 121.112 119.800 -0.079 0.000 2.286 37 Q HA 0.293 4.633 4.340 0.000 0.000 0.265 37 Q C 0.069 175.957 176.000 -0.188 0.000 1.080 37 Q CA 0.597 56.287 55.803 -0.188 0.000 0.906 37 Q CB 0.239 28.863 28.738 -0.190 0.000 1.227 37 Q HN 0.889 nan 8.270 nan 0.000 0.409 38 H N 1.324 120.379 119.070 -0.026 0.000 3.046 38 H HA 0.103 4.659 4.556 0.000 0.000 0.303 38 H C 0.590 175.897 175.328 -0.036 0.000 1.002 38 H CA -0.672 55.357 56.048 -0.031 0.000 1.460 38 H CB -0.105 29.641 29.762 -0.028 0.000 1.493 38 H HN 0.326 nan 8.280 nan 0.000 0.559 39 L N 2.658 123.885 121.223 0.006 0.000 2.498 39 L HA 0.203 4.543 4.340 0.000 0.000 0.159 39 L C 0.312 177.195 176.870 0.021 0.000 0.961 39 L CA -0.600 54.224 54.840 -0.027 0.000 1.333 39 L CB -0.682 41.348 42.059 -0.049 0.000 1.855 39 L HN 0.755 nan 8.230 nan 0.000 0.451 40 L N -2.067 119.147 121.223 -0.014 0.000 2.342 40 L HA 0.907 5.247 4.340 0.000 0.000 0.276 40 L C 0.066 176.912 176.870 -0.040 0.000 0.997 40 L CA -1.023 53.813 54.840 -0.007 0.000 0.838 40 L CB 0.928 42.979 42.059 -0.013 0.000 1.224 40 L HN 0.817 nan 8.230 nan 0.000 0.416 41 A N 3.509 126.309 122.820 -0.033 0.000 2.455 41 A HA 0.272 4.592 4.320 0.000 0.000 0.244 41 A C 1.270 178.816 177.584 -0.063 0.000 1.099 41 A CA -0.234 51.766 52.037 -0.061 0.000 0.786 41 A CB 0.226 19.201 19.000 -0.042 0.000 1.051 41 A HN 0.992 nan 8.150 nan 0.000 0.508 42 L N -0.642 120.534 121.223 -0.078 0.000 2.349 42 L HA -0.210 4.130 4.340 0.000 0.000 0.220 42 L C 2.285 179.147 176.870 -0.013 0.000 1.130 42 L CA 1.373 56.185 54.840 -0.047 0.000 0.791 42 L CB -0.655 41.392 42.059 -0.021 0.000 0.918 42 L HN 0.857 nan 8.230 nan 0.000 0.444 43 E N 0.669 120.859 120.200 -0.016 0.000 2.019 43 E HA -0.239 4.111 4.350 0.000 0.000 0.208 43 E C 1.935 178.532 176.600 -0.004 0.000 1.030 43 E CA 1.782 58.178 56.400 -0.007 0.000 0.856 43 E CB -0.181 29.513 29.700 -0.010 0.000 0.781 43 E HN 0.396 nan 8.360 nan 0.000 0.471 44 N N 0.301 118.998 118.700 -0.006 0.000 2.104 44 N HA -0.105 4.635 4.740 0.000 0.000 0.190 44 N C 0.497 176.005 175.510 -0.003 0.000 1.024 44 N CA 0.721 53.769 53.050 -0.002 0.000 0.853 44 N CB -0.496 37.991 38.487 0.001 0.000 1.008 44 N HN 0.238 nan 8.380 nan 0.000 0.424 45 I N 0.982 121.548 120.570 -0.007 0.000 2.752 45 I HA -0.045 4.125 4.170 0.000 0.000 0.287 45 I C 0.897 177.015 176.117 0.001 0.000 1.188 45 I CA 0.306 61.603 61.300 -0.005 0.000 1.427 45 I CB 0.589 38.584 38.000 -0.008 0.000 1.365 45 I HN 0.060 nan 8.210 nan 0.000 0.585 46 S N 1.795 117.488 115.700 -0.011 0.000 3.067 46 S HA 0.317 4.787 4.470 0.000 0.000 0.253 46 S C -0.458 174.106 174.600 -0.059 0.000 0.942 46 S CA -0.630 57.559 58.200 -0.018 0.000 1.197 46 S CB 0.180 63.372 63.200 -0.013 0.000 1.143 46 S HN 0.721 nan 8.310 nan 0.000 0.638 47 D N 0.841 121.183 120.400 -0.098 0.000 2.787 47 D HA 0.389 5.029 4.640 0.000 0.000 0.215 47 D C -1.566 174.556 176.300 -0.296 0.000 1.246 47 D CA -0.187 53.668 54.000 -0.242 0.000 0.798 47 D CB 1.840 42.481 40.800 -0.266 0.000 1.649 47 D HN 0.272 nan 8.370 nan 0.000 0.507 48 I N 2.416 122.731 120.570 -0.426 0.000 2.529 48 I HA 0.215 4.385 4.170 0.000 0.000 0.284 48 I C -1.236 174.646 176.117 -0.391 0.000 1.088 48 I CA -0.672 60.448 61.300 -0.300 0.000 1.062 48 I CB 1.375 39.315 38.000 -0.099 0.000 1.218 48 I HN 0.172 nan 8.210 nan 0.000 0.442 49 Y N 6.261 126.534 120.300 -0.045 0.000 2.326 49 Y HA 0.584 5.134 4.550 0.000 0.000 0.337 49 Y C 0.065 175.974 175.900 0.016 0.000 1.023 49 Y CA -0.483 57.586 58.100 -0.052 0.000 1.143 49 Y CB 1.084 39.457 38.460 -0.146 0.000 1.183 49 Y HN 0.304 nan 8.280 nan 0.000 0.485 50 L N 3.927 125.267 121.223 0.194 0.000 2.322 50 L HA 0.780 5.120 4.340 0.000 0.000 0.269 50 L C -0.183 176.829 176.870 0.238 0.000 1.012 50 L CA -1.427 53.521 54.840 0.179 0.000 0.815 50 L CB 1.727 43.865 42.059 0.131 0.000 1.295 50 L HN 0.439 nan 8.230 nan 0.000 0.438 51 V N -1.834 118.220 119.914 0.233 0.000 3.193 51 V HA 0.756 4.876 4.120 0.000 0.000 0.320 51 V C 0.106 176.364 176.094 0.272 0.000 1.112 51 V CA -0.654 61.785 62.300 0.232 0.000 1.026 51 V CB 1.568 33.517 31.823 0.211 0.000 1.128 51 V HN 0.870 nan 8.190 nan 0.000 0.452 52 S N 0.458 116.237 115.700 0.132 0.000 2.690 52 S HA 0.320 4.790 4.470 0.000 0.000 0.291 52 S C 0.585 175.093 174.600 -0.154 0.000 1.138 52 S CA -0.182 58.001 58.200 -0.028 0.000 1.013 52 S CB 1.081 64.203 63.200 -0.129 0.000 1.053 52 S HN 1.114 nan 8.310 nan 0.000 0.539 53 N N 0.382 118.764 118.700 -0.530 0.000 2.523 53 N HA -0.098 4.642 4.740 0.000 0.000 0.208 53 N C 0.538 175.882 175.510 -0.276 0.000 1.313 53 N CA 0.429 53.068 53.050 -0.684 0.000 0.853 53 N CB -0.576 37.456 38.487 -0.758 0.000 1.090 53 N HN 0.939 nan 8.380 nan 0.000 0.463 54 Q N -3.546 116.153 119.800 -0.168 0.000 1.580 54 Q HA -0.036 4.304 4.340 0.000 0.000 0.161 54 Q C 1.027 176.960 176.000 -0.111 0.000 0.694 54 Q CA 0.185 55.909 55.803 -0.132 0.000 0.719 54 Q CB -0.637 28.008 28.738 -0.156 0.000 1.184 54 Q HN 0.040 nan 8.270 nan 0.000 0.367 55 T N 0.518 115.007 114.554 -0.109 0.000 2.502 55 T HA -0.174 4.176 4.350 0.000 0.000 0.258 55 T C 1.696 176.372 174.700 -0.041 0.000 1.146 55 T CA 2.242 64.274 62.100 -0.113 0.000 1.208 55 T CB -0.555 68.246 68.868 -0.112 0.000 0.864 55 T HN 0.526 nan 8.240 nan 0.000 0.402 56 c N 0.744 119.350 118.600 0.010 0.000 7.308 56 c HA 0.279 4.849 4.570 0.000 0.000 0.282 56 c C 1.307 175.405 174.090 0.014 0.000 1.251 56 c CA 0.792 57.155 56.329 0.057 0.000 1.960 56 c CB -0.742 41.821 42.510 0.088 0.000 1.904 56 c HN 0.863 nan 8.230 nan 0.000 0.355 57 D N -1.767 118.576 120.400 -0.095 0.000 3.449 57 D HA 0.330 4.970 4.640 0.000 0.000 0.262 57 D C 0.543 176.514 176.300 -0.547 0.000 1.343 57 D CA 0.840 54.654 54.000 -0.310 0.000 0.787 57 D CB -0.296 40.279 40.800 -0.374 0.000 1.412 57 D HN 0.722 nan 8.370 nan 0.000 0.652 58 G N 0.703 109.394 108.800 -0.182 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 0.229 175.267 174.900 0.230 0.000 0.995 58 G CA 0.350 45.447 45.100 -0.004 0.000 0.622 58 G HN 0.360 nan 8.290 nan 0.000 0.538 59 F N 2.188 122.243 119.950 0.175 0.000 2.502 59 F HA 0.559 5.086 4.527 0.000 0.000 0.371 59 F C 1.174 176.909 175.800 -0.109 0.000 1.083 59 F CA -0.772 57.254 58.000 0.044 0.000 1.174 59 F CB 1.231 40.276 39.000 0.075 0.000 1.096 59 F HN 0.043 nan 8.300 nan 0.000 0.545 60 S N 6.030 121.519 115.700 -0.351 0.000 2.700 60 S HA 0.441 4.911 4.470 0.000 0.000 0.321 60 S C -0.304 174.114 174.600 -0.304 0.000 1.161 60 S CA -0.479 57.153 58.200 -0.947 0.000 1.078 60 S CB -0.852 61.457 63.200 -1.486 0.000 1.302 60 S HN 0.498 nan 8.310 nan 0.000 0.540 61 L N 3.677 124.840 121.223 -0.099 0.000 2.334 61 L HA 0.892 5.232 4.340 0.000 0.000 0.272 61 L C 0.144 177.025 176.870 0.018 0.000 1.020 61 L CA -0.827 53.997 54.840 -0.028 0.000 0.812 61 L CB 1.816 43.876 42.059 0.000 0.000 1.264 61 L HN 0.628 nan 8.230 nan 0.000 0.439 62 A N 0.838 123.672 122.820 0.023 0.000 2.498 62 A HA 0.809 5.130 4.320 0.000 0.000 0.298 62 A C -1.105 176.516 177.584 0.062 0.000 1.075 62 A CA -0.476 51.597 52.037 0.061 0.000 0.714 62 A CB 1.893 20.928 19.000 0.059 0.000 1.299 62 A HN 0.534 nan 8.150 nan 0.000 0.407 63 S N 1.030 116.792 115.700 0.104 0.000 2.498 63 S HA 0.538 5.008 4.470 0.000 0.000 0.317 63 S C -0.721 173.933 174.600 0.090 0.000 1.090 63 S CA -0.378 57.890 58.200 0.114 0.000 1.089 63 S CB 0.723 64.038 63.200 0.191 0.000 0.997 63 S HN 0.519 nan 8.310 nan 0.000 0.470 64 L N 3.904 125.156 121.223 0.050 0.000 2.270 64 L HA 0.410 4.750 4.340 0.000 0.000 0.286 64 L C -0.460 176.426 176.870 0.028 0.000 1.059 64 L CA -0.585 54.267 54.840 0.020 0.000 0.839 64 L CB 0.191 42.250 42.059 0.000 0.000 1.221 64 L HN 0.481 nan 8.230 nan 0.000 0.431 65 N N 1.833 120.545 118.700 0.019 0.000 2.421 65 N HA 0.466 5.206 4.740 0.000 0.000 0.285 65 N C -0.803 174.711 175.510 0.006 0.000 1.027 65 N CA -0.317 52.756 53.050 0.038 0.000 0.918 65 N CB 1.867 40.414 38.487 0.101 0.000 1.152 65 N HN 0.496 nan 8.380 nan 0.000 0.485 66 S N 1.025 116.733 115.700 0.013 0.000 2.677 66 S HA 0.543 5.013 4.470 0.000 0.000 0.283 66 S C -3.092 171.514 174.600 0.010 0.000 1.159 66 S CA -1.379 56.825 58.200 0.006 0.000 1.001 66 S CB 2.373 65.574 63.200 0.002 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 -0.715 176.590 177.300 0.008 0.000 1.216 67 P CA -0.284 62.822 63.100 0.010 0.000 0.771 67 P CB 0.797 32.502 31.700 0.008 0.000 0.864 68 K N 3.105 123.510 120.400 0.009 0.000 2.132 68 K HA 0.179 4.499 4.320 0.000 0.000 0.241 68 K C 0.824 177.428 176.600 0.007 0.000 1.000 68 K CA -0.391 55.901 56.287 0.008 0.000 0.911 68 K CB 0.734 33.239 32.500 0.008 0.000 1.093 68 K HN 0.565 nan 8.250 nan 0.000 0.460 69 N N -1.020 117.684 118.700 0.006 0.000 1.742 69 N HA -0.322 4.418 4.740 0.000 0.000 0.162 69 N C 0.845 176.357 175.510 0.004 0.000 0.678 69 N CA 1.267 54.320 53.050 0.005 0.000 1.210 69 N CB -1.424 37.066 38.487 0.005 0.000 1.358 69 N HN 0.710 nan 8.380 nan 0.000 0.440 70 G N -0.460 108.343 108.800 0.004 0.000 2.571 70 G HA2 0.398 4.358 3.960 0.000 0.000 0.225 70 G HA3 0.398 4.358 3.960 0.000 0.000 0.225 70 G C 0.451 175.353 174.900 0.004 0.000 1.731 70 G CA 0.983 46.085 45.100 0.003 0.000 0.858 70 G HN 0.690 nan 8.290 nan 0.000 0.611 71 S N -0.075 115.627 115.700 0.004 0.000 2.561 71 S HA 0.315 4.785 4.470 0.000 0.000 0.282 71 S C 0.157 174.761 174.600 0.007 0.000 1.123 71 S CA -0.671 57.532 58.200 0.005 0.000 1.011 71 S CB 0.355 63.557 63.200 0.004 0.000 1.244 71 S HN 0.133 nan 8.310 nan 0.000 0.503 72 N N 2.060 120.764 118.700 0.008 0.000 3.027 72 N HA 0.046 4.786 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 0.160 53.216 53.050 0.010 0.000 1.187 72 N CB 0.087 38.582 38.487 0.013 0.000 1.458 72 N HN 0.658 nan 8.380 nan 0.000 0.535 73 Q N 0.547 120.352 119.800 0.009 0.000 2.225 73 Q HA 0.093 4.433 4.340 0.000 0.000 0.193 73 Q C -0.288 175.717 176.000 0.009 0.000 0.990 73 Q CA 0.383 56.191 55.803 0.008 0.000 0.841 73 Q CB 0.311 29.053 28.738 0.007 0.000 0.941 73 Q HN 0.298 nan 8.270 nan 0.000 0.516 74 L N 2.262 123.490 121.223 0.009 0.000 2.318 74 L HA 0.408 4.748 4.340 0.000 0.000 0.277 74 L C -1.464 175.413 176.870 0.012 0.000 1.008 74 L CA -0.530 54.316 54.840 0.010 0.000 0.846 74 L CB 1.733 43.797 42.059 0.008 0.000 1.220 74 L HN -0.018 nan 8.230 nan 0.000 0.423 75 V N 6.092 126.015 119.914 0.015 0.000 2.406 75 V HA 0.362 4.482 4.120 0.000 0.000 0.272 75 V C 0.382 176.488 176.094 0.020 0.000 1.043 75 V CA -0.601 61.711 62.300 0.020 0.000 0.915 75 V CB 1.288 33.127 31.823 0.028 0.000 0.988 75 V HN 0.469 nan 8.190 nan 0.000 0.466 76 I N 4.075 124.656 120.570 0.018 0.000 2.371 76 I HA 0.298 4.468 4.170 0.000 0.000 0.290 76 I C 0.454 176.585 176.117 0.023 0.000 1.028 76 I CA 0.634 61.943 61.300 0.016 0.000 1.345 76 I CB 1.404 39.410 38.000 0.010 0.000 1.407 76 I HN 0.660 nan 8.210 nan 0.000 0.501 77 S N 8.040 123.755 115.700 0.024 0.000 2.774 77 S HA 0.597 5.067 4.470 0.000 0.000 0.297 77 S C -0.425 174.189 174.600 0.024 0.000 1.143 77 S CA -0.837 57.384 58.200 0.034 0.000 1.090 77 S CB 0.556 63.782 63.200 0.043 0.000 1.019 77 S HN 0.728 nan 8.310 nan 0.000 0.482 78 R N 1.922 122.433 120.500 0.018 0.000 2.854 78 R HA 0.744 5.084 4.340 0.000 0.000 0.271 78 R C -0.620 175.683 176.300 0.005 0.000 0.996 78 R CA -0.775 55.329 56.100 0.007 0.000 0.961 78 R CB 0.546 30.841 30.300 -0.008 0.000 1.182 78 R HN 0.449 nan 8.270 nan 0.000 0.479 79 c N 1.180 119.777 118.600 -0.005 0.000 2.539 79 c HA 0.791 5.361 4.570 0.000 0.000 0.392 79 c C 0.260 174.328 174.090 -0.036 0.000 1.269 79 c CA 0.400 56.720 56.329 -0.015 0.000 2.250 79 c CB 0.319 42.817 42.510 -0.021 0.000 2.584 79 c HN 0.873 nan 8.230 nan 0.000 0.589 80 A N 3.681 126.481 122.820 -0.034 0.000 2.564 80 A HA 0.605 4.925 4.320 0.000 0.000 0.288 80 A C -0.793 176.760 177.584 -0.052 0.000 1.164 80 A CA -0.506 51.503 52.037 -0.047 0.000 0.712 80 A CB 0.807 19.788 19.000 -0.032 0.000 1.303 80 A HN 0.820 nan 8.150 nan 0.000 0.418 81 N N 0.527 119.191 118.700 -0.059 0.000 2.406 81 N HA 0.223 4.963 4.740 0.000 0.000 0.251 81 N C 1.239 176.726 175.510 -0.039 0.000 1.069 81 N CA 0.701 53.713 53.050 -0.064 0.000 0.947 81 N CB 1.364 39.811 38.487 -0.068 0.000 1.111 81 N HN 0.762 nan 8.380 nan 0.000 0.497 82 G N 4.391 113.154 108.800 -0.063 0.000 2.628 82 G HA2 -0.267 3.693 3.960 0.000 0.000 0.217 82 G HA3 -0.267 3.693 3.960 0.000 0.000 0.217 82 G C 1.584 176.481 174.900 -0.004 0.000 1.240 82 G CA 0.852 45.920 45.100 -0.052 0.000 0.792 82 G HN 0.634 nan 8.290 nan 0.000 0.593 83 L N 0.370 121.559 121.223 -0.055 0.000 2.010 83 L HA -0.239 4.101 4.340 0.000 0.000 0.219 83 L C 2.853 179.819 176.870 0.160 0.000 1.077 83 L CA 1.669 56.584 54.840 0.126 0.000 0.773 83 L CB -0.627 41.482 42.059 0.082 0.000 0.892 83 L HN 0.238 nan 8.230 nan 0.000 0.436 84 N N -0.271 118.474 118.700 0.075 0.000 2.069 84 N HA -0.153 4.587 4.740 0.000 0.000 0.191 84 N C 1.869 177.425 175.510 0.076 0.000 1.031 84 N CA 1.637 54.720 53.050 0.055 0.000 0.852 84 N CB -0.308 38.184 38.487 0.007 0.000 1.018 84 N HN 0.143 nan 8.380 nan 0.000 0.423 85 V N 1.378 121.345 119.914 0.089 0.000 2.233 85 V HA -0.197 3.923 4.120 0.000 0.000 0.247 85 V C 2.583 178.885 176.094 0.348 0.000 1.050 85 V CA 1.359 63.765 62.300 0.177 0.000 1.010 85 V CB -0.703 31.234 31.823 0.190 0.000 0.637 85 V HN 0.051 nan 8.190 nan 0.000 0.444 86 V N 1.123 121.201 119.914 0.272 0.000 2.324 86 V HA -0.292 3.828 4.120 0.000 0.000 0.250 86 V C 2.795 178.948 176.094 0.098 0.000 1.060 86 V CA 2.487 64.937 62.300 0.250 0.000 1.042 86 V CB -1.048 30.907 31.823 0.220 0.000 0.650 86 V HN 0.793 nan 8.190 nan 0.000 0.450 87 S N 0.419 116.087 115.700 -0.054 0.000 2.370 87 S HA -0.292 4.178 4.470 0.000 0.000 0.226 87 S C 1.969 176.525 174.600 -0.074 0.000 1.033 87 S CA 1.842 59.899 58.200 -0.239 0.000 1.011 87 S CB -0.885 62.186 63.200 -0.215 0.000 0.852 87 S HN 0.577 nan 8.310 nan 0.000 0.457 88 F N 2.068 121.946 119.950 -0.120 0.000 2.025 88 F HA -0.084 4.443 4.527 0.000 0.000 0.297 88 F C 1.822 177.509 175.800 -0.188 0.000 1.132 88 F CA 1.616 59.503 58.000 -0.188 0.000 1.191 88 F CB -0.924 37.901 39.000 -0.291 0.000 0.963 88 F HN 0.194 nan 8.300 nan 0.000 0.481 89 F N 0.845 120.666 119.950 -0.216 0.000 2.095 89 F HA -0.223 4.304 4.527 0.000 0.000 0.298 89 F C 2.439 178.077 175.800 -0.270 0.000 1.104 89 F CA 1.916 59.727 58.000 -0.314 0.000 1.232 89 F CB -0.986 37.997 39.000 -0.027 0.000 0.987 89 F HN 0.013 nan 8.300 nan 0.000 0.475 90 I N -0.965 119.604 120.570 -0.002 0.000 2.248 90 I HA -0.358 3.812 4.170 0.000 0.000 0.248 90 I C 2.381 178.424 176.117 -0.124 0.000 1.107 90 I CA 1.399 62.660 61.300 -0.065 0.000 1.373 90 I CB -0.589 37.335 38.000 -0.126 0.000 1.055 90 I HN 0.070 nan 8.210 nan 0.000 0.418 91 S N 0.732 116.317 115.700 -0.192 0.000 2.345 91 S HA -0.084 4.386 4.470 0.000 0.000 0.220 91 S C 2.030 176.498 174.600 -0.220 0.000 1.031 91 S CA 1.093 59.177 58.200 -0.193 0.000 0.996 91 S CB -0.220 62.860 63.200 -0.200 0.000 0.882 91 S HN 0.322 nan 8.310 nan 0.000 0.445 92 I N 1.627 121.979 120.570 -0.362 0.000 2.208 92 I HA -0.218 3.952 4.170 0.000 0.000 0.245 92 I C 2.115 178.134 176.117 -0.163 0.000 1.097 92 I CA 1.221 62.331 61.300 -0.318 0.000 1.363 92 I CB -0.506 37.200 38.000 -0.490 0.000 1.051 92 I HN 0.264 nan 8.210 nan 0.000 0.413 93 L N 0.454 121.605 121.223 -0.119 0.000 1.989 93 L HA -0.254 4.086 4.340 0.000 0.000 0.211 93 L C 2.590 179.428 176.870 -0.052 0.000 1.071 93 L CA 1.718 56.525 54.840 -0.055 0.000 0.749 93 L CB -0.657 41.388 42.059 -0.024 0.000 0.890 93 L HN 0.203 nan 8.230 nan 0.000 0.431 94 K N 0.004 120.367 120.400 -0.062 0.000 2.057 94 K HA -0.155 4.165 4.320 0.000 0.000 0.207 94 K C 2.125 178.696 176.600 -0.049 0.000 1.049 94 K CA 1.231 57.489 56.287 -0.049 0.000 0.931 94 K CB -0.147 32.322 32.500 -0.051 0.000 0.714 94 K HN 0.185 nan 8.250 nan 0.000 0.440 95 R N 0.533 120.993 120.500 -0.067 0.000 2.328 95 R HA -0.030 4.310 4.340 0.000 0.000 0.207 95 R C 0.724 176.995 176.300 -0.047 0.000 1.056 95 R CA 1.215 57.280 56.100 -0.060 0.000 1.016 95 R CB 0.129 30.382 30.300 -0.079 0.000 0.872 95 R HN 0.153 nan 8.270 nan 0.000 0.471 96 S N -2.309 113.365 115.700 -0.044 0.000 3.025 96 S HA 0.117 4.587 4.470 0.000 0.000 0.251 96 S C 0.761 175.347 174.600 -0.022 0.000 0.954 96 S CA -0.563 57.618 58.200 -0.032 0.000 1.092 96 S CB 0.966 64.146 63.200 -0.034 0.000 1.079 96 S HN 0.022 nan 8.310 nan 0.000 0.543 97 S N 2.689 118.377 115.700 -0.021 0.000 2.400 97 S HA -0.151 4.319 4.470 0.000 0.000 0.232 97 S C 2.051 176.645 174.600 -0.009 0.000 1.025 97 S CA 1.891 60.083 58.200 -0.014 0.000 0.993 97 S CB -0.588 62.604 63.200 -0.013 0.000 0.808 97 S HN 0.883 nan 8.310 nan 0.000 0.478 98 S N 0.193 115.887 115.700 -0.010 0.000 2.547 98 S HA 0.259 4.729 4.470 0.000 0.000 0.235 98 S C 0.878 175.475 174.600 -0.006 0.000 0.980 98 S CA 0.586 58.782 58.200 -0.007 0.000 0.941 98 S CB -0.191 63.004 63.200 -0.008 0.000 0.763 98 S HN 0.636 nan 8.310 nan 0.000 0.532 99 A N 0.605 123.421 122.820 -0.006 0.000 2.795 99 A HA 0.626 4.946 4.320 0.000 0.000 0.282 99 A C -0.471 177.113 177.584 -0.000 0.000 0.964 99 A CA -0.775 51.260 52.037 -0.004 0.000 1.045 99 A CB -0.120 18.877 19.000 -0.005 0.000 1.174 99 A HN 0.661 nan 8.150 nan 0.000 0.493 100 L N -3.742 117.482 121.223 0.002 0.000 2.611 100 L HA 0.878 5.218 4.340 0.000 0.000 0.260 100 L C -0.687 176.190 176.870 0.011 0.000 0.924 100 L CA -0.380 54.465 54.840 0.008 0.000 0.901 100 L CB 0.872 42.936 42.059 0.008 0.000 1.369 100 L HN -0.037 nan 8.230 nan 0.000 0.415 101 T N -0.473 114.093 114.554 0.019 0.000 2.716 101 T HA 0.941 5.291 4.350 0.000 0.000 0.286 101 T C 0.332 175.057 174.700 0.043 0.000 1.052 101 T CA -0.074 62.039 62.100 0.022 0.000 1.024 101 T CB 1.507 70.386 68.868 0.018 0.000 1.349 101 T HN 1.702 nan 8.240 nan 0.000 0.525 102 G N 0.590 109.416 108.800 0.044 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 0.444 175.394 174.900 0.083 0.000 1.175 102 G CA 0.994 46.145 45.100 0.085 0.000 0.962 102 G HN 0.879 nan 8.290 nan 0.000 0.560 103 H N 0.249 119.314 119.070 -0.007 0.000 2.352 103 H HA 0.082 4.638 4.556 0.000 0.000 0.299 103 H C 2.471 177.792 175.328 -0.012 0.000 1.097 103 H CA 1.633 57.675 56.048 -0.010 0.000 1.311 103 H CB -0.322 29.433 29.762 -0.013 0.000 1.377 103 H HN 0.310 nan 8.280 nan 0.000 0.504 104 L N 0.512 121.809 121.223 0.124 0.000 2.834 104 L HA -0.049 4.291 4.340 0.000 0.000 0.252 104 L C 2.041 178.930 176.870 0.032 0.000 1.152 104 L CA 0.649 55.524 54.840 0.059 0.000 0.898 104 L CB -0.097 41.987 42.059 0.043 0.000 1.078 104 L HN 0.267 nan 8.230 nan 0.000 0.439 105 R N -0.890 119.625 120.500 0.024 0.000 2.561 105 R HA 0.044 4.384 4.340 0.000 0.000 0.213 105 R C 1.581 177.877 176.300 -0.007 0.000 0.885 105 R CA 0.104 56.207 56.100 0.005 0.000 1.002 105 R CB 0.465 30.767 30.300 0.003 0.000 1.432 105 R HN 0.256 nan 8.270 nan 0.000 0.651 106 E N 0.875 121.063 120.200 -0.019 0.000 2.190 106 E HA -0.098 4.252 4.350 0.000 0.000 0.191 106 E C 1.696 178.282 176.600 -0.023 0.000 0.978 106 E CA 0.631 57.009 56.400 -0.038 0.000 0.839 106 E CB 0.126 29.773 29.700 -0.087 0.000 0.787 106 E HN 0.104 nan 8.360 nan 0.000 0.473 107 L N 1.307 122.525 121.223 -0.008 0.000 2.042 107 L HA -0.170 4.170 4.340 0.000 0.000 0.210 107 L C 2.071 178.943 176.870 0.003 0.000 1.076 107 L CA 1.421 56.262 54.840 0.001 0.000 0.749 107 L CB -0.456 41.612 42.059 0.014 0.000 0.893 107 L HN 0.141 nan 8.230 nan 0.000 0.432 108 L N -0.384 120.842 121.223 0.005 0.000 1.976 108 L HA -0.196 4.144 4.340 0.000 0.000 0.209 108 L C 2.657 179.535 176.870 0.013 0.000 1.071 108 L CA 2.693 57.538 54.840 0.007 0.000 0.746 108 L CB -1.274 40.786 42.059 0.001 0.000 0.890 108 L HN 0.611 nan 8.230 nan 0.000 0.432 109 T N -3.645 110.913 114.554 0.007 0.000 2.737 109 T HA -0.233 4.117 4.350 0.000 0.000 0.269 109 T C 1.727 176.437 174.700 0.016 0.000 1.040 109 T CA 1.965 64.072 62.100 0.010 0.000 1.142 109 T CB -1.550 67.318 68.868 0.000 0.000 0.861 109 T HN 0.620 nan 8.240 nan 0.000 0.456 110 T N -0.167 114.393 114.554 0.010 0.000 2.942 110 T HA 0.175 4.525 4.350 0.000 0.000 0.265 110 T C 1.836 176.556 174.700 0.034 0.000 1.062 110 T CA 0.350 62.458 62.100 0.013 0.000 1.139 110 T CB -0.507 68.360 68.868 -0.001 0.000 0.883 110 T HN 0.190 nan 8.240 nan 0.000 0.468 111 L N 1.359 122.605 121.223 0.039 0.000 2.156 111 L HA 0.185 4.525 4.340 0.000 0.000 0.208 111 L C 2.482 179.421 176.870 0.114 0.000 1.095 111 L CA 1.504 56.383 54.840 0.066 0.000 0.770 111 L CB -0.594 41.491 42.059 0.042 0.000 0.914 111 L HN 0.298 nan 8.230 nan 0.000 0.439 112 E N -1.227 119.029 120.200 0.094 0.000 2.072 112 E HA -0.183 4.167 4.350 0.000 0.000 0.191 112 E C 1.928 178.625 176.600 0.162 0.000 0.985 112 E CA 1.731 58.214 56.400 0.137 0.000 0.801 112 E CB -0.204 29.549 29.700 0.087 0.000 0.750 112 E HN 0.607 nan 8.360 nan 0.000 0.452 113 T N 1.028 115.637 114.554 0.093 0.000 2.759 113 T HA -0.182 4.168 4.350 0.000 0.000 0.269 113 T C 1.969 176.705 174.700 0.060 0.000 1.042 113 T CA 0.997 63.132 62.100 0.059 0.000 1.140 113 T CB -0.303 68.578 68.868 0.022 0.000 0.864 113 T HN 0.046 nan 8.240 nan 0.000 0.455 114 L N 0.171 121.450 121.223 0.094 0.000 2.027 114 L HA 0.034 4.374 4.340 0.000 0.000 0.206 114 L C 2.348 179.355 176.870 0.228 0.000 1.074 114 L CA 1.563 56.468 54.840 0.109 0.000 0.745 114 L CB -1.202 40.949 42.059 0.153 0.000 0.898 114 L HN 0.246 nan 8.230 nan 0.000 0.433 115 Y N 0.743 121.139 120.300 0.161 0.000 2.193 115 Y HA -0.113 4.437 4.550 0.000 0.000 0.285 115 Y C 2.101 178.115 175.900 0.190 0.000 1.166 115 Y CA 1.675 59.899 58.100 0.208 0.000 1.181 115 Y CB -0.740 37.798 38.460 0.130 0.000 0.976 115 Y HN 0.250 nan 8.280 nan 0.000 0.520 116 G N -1.602 107.230 108.800 0.053 0.000 3.088 116 G HA2 -0.012 3.948 3.960 0.000 0.000 0.212 116 G HA3 -0.012 3.948 3.960 0.000 0.000 0.212 116 G C 1.432 176.286 174.900 -0.077 0.000 1.173 116 G CA 0.566 45.627 45.100 -0.064 0.000 0.779 116 G HN 0.490 nan 8.290 nan 0.000 0.540 117 S N -0.454 115.182 115.700 -0.106 0.000 2.478 117 S HA 0.315 4.785 4.470 0.000 0.000 0.222 117 S C 0.461 174.860 174.600 -0.334 0.000 1.008 117 S CA -0.454 57.599 58.200 -0.246 0.000 0.928 117 S CB -0.122 62.860 63.200 -0.363 0.000 0.781 117 S HN 0.025 nan 8.310 nan 0.000 0.518 118 F N 3.299 123.191 119.950 -0.097 0.000 2.375 118 F HA 0.541 5.068 4.527 0.000 0.000 0.333 118 F C 0.828 176.560 175.800 -0.113 0.000 1.104 118 F CA -0.639 57.307 58.000 -0.090 0.000 1.149 118 F CB 1.370 40.325 39.000 -0.076 0.000 1.190 118 F HN 0.137 nan 8.300 nan 0.000 0.533 119 S N 1.112 116.882 115.700 0.117 0.000 2.566 119 S HA 0.464 4.934 4.470 0.000 0.000 0.324 119 S C 0.175 174.781 174.600 0.011 0.000 1.081 119 S CA -0.797 57.419 58.200 0.027 0.000 1.105 119 S CB 1.010 64.214 63.200 0.006 0.000 0.981 119 S HN 0.356 nan 8.310 nan 0.000 0.464 120 V N 2.947 122.832 119.914 -0.047 0.000 2.244 120 V HA -0.149 3.971 4.120 0.000 0.000 0.244 120 V C 2.231 178.160 176.094 -0.275 0.000 1.042 120 V CA 1.984 64.208 62.300 -0.128 0.000 1.006 120 V CB -1.226 30.515 31.823 -0.137 0.000 0.641 120 V HN 0.895 nan 8.190 nan 0.000 0.446 121 E N 0.909 120.962 120.200 -0.245 0.000 2.448 121 E HA -0.219 4.131 4.350 0.000 0.000 0.203 121 E C 1.262 177.803 176.600 -0.098 0.000 1.046 121 E CA 1.334 57.569 56.400 -0.274 0.000 0.871 121 E CB -0.551 29.221 29.700 0.119 0.000 0.790 121 E HN 0.640 nan 8.360 nan 0.000 0.545 122 D N -0.602 119.752 120.400 -0.076 0.000 2.305 122 D HA 0.028 4.668 4.640 0.000 0.000 0.206 122 D C 0.998 177.319 176.300 0.036 0.000 0.974 122 D CA 0.239 54.254 54.000 0.025 0.000 0.871 122 D CB 0.078 40.893 40.800 0.025 0.000 0.947 122 D HN 0.096 nan 8.370 nan 0.000 0.516 123 L N -0.058 121.138 121.223 -0.046 0.000 2.456 123 L HA -0.021 4.319 4.340 0.000 0.000 0.224 123 L C 1.423 178.323 176.870 0.050 0.000 1.148 123 L CA 0.708 55.575 54.840 0.045 0.000 0.825 123 L CB -0.554 41.508 42.059 0.006 0.000 0.937 123 L HN -0.004 nan 8.230 nan 0.000 0.450 124 F N 0.064 120.063 119.950 0.082 0.000 2.161 124 F HA -0.130 4.397 4.527 0.000 0.000 0.300 124 F C 2.294 178.129 175.800 0.058 0.000 1.089 124 F CA 1.364 59.399 58.000 0.058 0.000 1.282 124 F CB -1.040 37.986 39.000 0.044 0.000 1.010 124 F HN 0.129 nan 8.300 nan 0.000 0.485 125 G N -1.484 107.466 108.800 0.250 0.000 3.277 125 G HA2 0.473 4.433 3.960 0.000 0.000 0.243 125 G HA3 0.473 4.433 3.960 0.000 0.000 0.243 125 G C 0.391 175.371 174.900 0.132 0.000 1.107 125 G CA 0.449 45.645 45.100 0.160 0.000 0.771 125 G HN 0.429 nan 8.290 nan 0.000 0.544 126 A N 0.228 123.144 122.820 0.160 0.000 2.242 126 A HA 0.628 4.949 4.320 0.000 0.000 0.304 126 A C -0.126 177.565 177.584 0.178 0.000 1.100 126 A CA -0.740 51.409 52.037 0.186 0.000 0.860 126 A CB 0.658 19.834 19.000 0.294 0.000 1.168 126 A HN 0.147 nan 8.150 nan 0.000 0.503 127 N N 0.545 119.364 118.700 0.199 0.000 2.501 127 N HA 0.288 5.028 4.740 0.000 0.000 0.245 127 N C 0.163 175.751 175.510 0.131 0.000 0.974 127 N CA -0.323 52.799 53.050 0.121 0.000 0.941 127 N CB 0.885 39.410 38.487 0.062 0.000 1.122 127 N HN 0.429 nan 8.380 nan 0.000 0.507 128 L N 3.333 124.562 121.223 0.010 0.000 2.044 128 L HA -0.060 4.280 4.340 0.000 0.000 0.205 128 L C 0.988 177.824 176.870 -0.057 0.000 1.075 128 L CA 1.077 55.815 54.840 -0.170 0.000 0.747 128 L CB -0.804 41.163 42.059 -0.153 0.000 0.903 128 L HN 0.577 nan 8.230 nan 0.000 0.435 129 N N 0.427 119.106 118.700 -0.036 0.000 3.254 129 N HA -0.006 4.734 4.740 0.000 0.000 0.308 129 N C 0.896 176.273 175.510 -0.221 0.000 1.281 129 N CA 0.079 52.978 53.050 -0.252 0.000 1.212 129 N CB -0.334 37.936 38.487 -0.363 0.000 1.478 129 N HN 0.215 nan 8.380 nan 0.000 0.548 130 R N 0.238 120.636 120.500 -0.170 0.000 2.334 130 R HA 0.155 4.495 4.340 0.000 0.000 0.220 130 R C -0.690 175.206 176.300 -0.673 0.000 0.917 130 R CA 0.259 56.142 56.100 -0.361 0.000 1.073 130 R CB 0.092 30.188 30.300 -0.340 0.000 1.056 130 R HN 0.378 nan 8.270 nan 0.000 0.506 131 Y N 0.000 120.271 120.300 -0.049 0.000 2.660 131 Y HA 0.000 4.550 4.550 0.000 0.000 0.201 131 Y CA 0.000 58.091 58.100 -0.015 0.000 1.940 131 Y CB 0.000 38.503 38.460 0.072 0.000 1.050 131 Y HN 0.000 nan 8.280 nan 0.000 0.758