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 1ch0_1_A DATA FIRST_RESID 1 DATA SEQUENCE AcDYTcGSNc YSSSDVSTAQ AAGYKLHEDG ETVGSNSYPH EFRNWQGFDF DATA SEQUENCE SVSSPYYEWP ILSSGDVYSG GSPGADRVVF NENNQLAGVI THTGASGNNF DATA SEQUENCE VEcT 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 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.567 177.584 -0.028 0.000 1.274 1 A CA 0.000 52.024 52.037 -0.021 0.000 0.836 1 A CB 0.000 18.989 19.000 -0.018 0.000 0.831 2 c N 1.519 120.108 118.600 -0.019 0.000 1.500 2 c HA -0.073 4.508 4.570 0.019 0.000 0.228 2 c C 0.759 174.817 174.090 -0.053 0.000 0.664 2 c CA 0.352 56.672 56.329 -0.015 0.000 3.225 2 c CB -1.949 40.548 42.510 -0.022 0.000 1.911 2 c HN 0.907 nan 8.230 nan 0.000 0.319 3 D N 0.323 120.687 120.400 -0.061 0.000 2.305 3 D HA 0.092 4.744 4.640 0.019 0.000 0.206 3 D C 0.155 176.108 176.300 -0.578 0.000 0.974 3 D CA 1.481 55.314 54.000 -0.278 0.000 0.871 3 D CB 0.277 40.942 40.800 -0.226 0.000 0.947 3 D HN 0.762 nan 8.370 nan 0.000 0.516 4 Y N -0.543 119.795 120.300 0.064 0.000 2.470 4 Y HA 0.307 4.866 4.550 0.016 0.000 0.341 4 Y C -0.343 175.612 175.900 0.092 0.000 1.021 4 Y CA -0.789 57.362 58.100 0.084 0.000 1.025 4 Y CB 2.313 40.843 38.460 0.116 0.000 1.266 4 Y HN -0.429 nan 8.280 nan 0.000 0.448 5 T N 2.665 117.336 114.554 0.194 0.000 2.892 5 T HA 0.349 4.711 4.350 0.019 0.000 0.311 5 T C -1.074 173.698 174.700 0.119 0.000 1.033 5 T CA -0.429 61.731 62.100 0.099 0.000 0.991 5 T CB -0.024 68.865 68.868 0.035 0.000 0.981 5 T HN 0.635 nan 8.240 nan 0.000 0.457 6 c N 3.965 122.641 118.600 0.126 0.000 2.225 6 c HA 0.772 5.353 4.570 0.019 0.000 0.323 6 c C 1.698 175.829 174.090 0.069 0.000 1.164 6 c CA 0.007 56.414 56.329 0.130 0.000 1.565 6 c CB -0.849 41.793 42.510 0.221 0.000 2.124 6 c HN 1.267 nan 8.230 nan 0.000 0.461 7 G N 4.186 113.020 108.800 0.057 0.000 2.601 7 G HA2 -0.324 3.647 3.960 0.019 0.000 0.306 7 G HA3 -0.324 3.647 3.960 0.019 0.000 0.306 7 G C 1.041 175.946 174.900 0.008 0.000 1.172 7 G CA 0.828 45.950 45.100 0.037 0.000 0.966 7 G HN 1.225 nan 8.290 nan 0.000 0.542 8 S N 0.582 116.275 115.700 -0.013 0.000 2.539 8 S HA 0.297 4.778 4.470 0.019 0.000 0.221 8 S C 0.489 175.034 174.600 -0.091 0.000 0.987 8 S CA 0.424 58.602 58.200 -0.038 0.000 0.929 8 S CB 0.258 63.442 63.200 -0.028 0.000 0.832 8 S HN 0.627 nan 8.310 nan 0.000 0.492 9 N N 2.131 120.752 118.700 -0.132 0.000 2.488 9 N HA 0.261 5.012 4.740 0.019 0.000 0.274 9 N C -0.936 174.311 175.510 -0.438 0.000 1.111 9 N CA -0.181 52.674 53.050 -0.325 0.000 0.974 9 N CB 1.350 39.600 38.487 -0.395 0.000 1.089 9 N HN 0.384 nan 8.380 nan 0.000 0.465 10 c N 4.935 123.258 118.600 -0.462 0.000 2.281 10 c HA 0.568 5.149 4.570 0.019 0.000 0.325 10 c C -1.125 172.743 174.090 -0.370 0.000 1.282 10 c CA -0.640 55.509 56.329 -0.301 0.000 1.640 10 c CB -1.644 40.778 42.510 -0.147 0.000 2.288 10 c HN 0.570 nan 8.230 nan 0.000 0.507 11 Y N 4.028 124.371 120.300 0.071 0.000 2.393 11 Y HA 0.543 5.103 4.550 0.017 0.000 0.341 11 Y C 0.829 176.800 175.900 0.118 0.000 0.988 11 Y CA -0.393 57.760 58.100 0.088 0.000 1.078 11 Y CB 1.816 40.334 38.460 0.097 0.000 1.203 11 Y HN 0.796 nan 8.280 nan 0.000 0.453 12 S N -0.148 115.702 115.700 0.249 0.000 2.693 12 S HA 0.266 4.747 4.470 0.019 0.000 0.276 12 S C 0.885 175.606 174.600 0.201 0.000 1.192 12 S CA -0.466 57.833 58.200 0.164 0.000 0.994 12 S CB 1.411 64.670 63.200 0.098 0.000 1.012 12 S HN 0.610 nan 8.310 nan 0.000 0.550 13 S N 0.868 116.660 115.700 0.153 0.000 2.419 13 S HA -0.094 4.387 4.470 0.019 0.000 0.233 13 S C 2.002 176.656 174.600 0.090 0.000 1.016 13 S CA 1.259 59.554 58.200 0.158 0.000 0.974 13 S CB -0.599 62.661 63.200 0.100 0.000 0.786 13 S HN 0.777 nan 8.310 nan 0.000 0.492 14 S N 1.333 117.076 115.700 0.071 0.000 2.383 14 S HA -0.127 4.354 4.470 0.019 0.000 0.227 14 S C 1.469 176.095 174.600 0.043 0.000 1.026 14 S CA 1.106 59.332 58.200 0.044 0.000 0.981 14 S CB -0.385 62.839 63.200 0.039 0.000 0.818 14 S HN 0.424 nan 8.310 nan 0.000 0.472 15 D N 0.943 121.387 120.400 0.073 0.000 2.117 15 D HA -0.070 4.581 4.640 0.019 0.000 0.197 15 D C 2.113 178.408 176.300 -0.008 0.000 0.987 15 D CA 1.156 55.195 54.000 0.065 0.000 0.829 15 D CB -0.537 40.358 40.800 0.158 0.000 0.961 15 D HN 0.323 nan 8.370 nan 0.000 0.460 16 V N 1.110 121.009 119.914 -0.026 0.000 2.343 16 V HA -0.209 3.922 4.120 0.019 0.000 0.247 16 V C 2.558 178.604 176.094 -0.080 0.000 1.051 16 V CA 1.608 63.839 62.300 -0.114 0.000 1.036 16 V CB -0.587 31.146 31.823 -0.150 0.000 0.654 16 V HN 0.123 nan 8.190 nan 0.000 0.451 17 S N -0.068 115.605 115.700 -0.044 0.000 2.356 17 S HA -0.216 4.265 4.470 0.019 0.000 0.223 17 S C 2.107 176.670 174.600 -0.061 0.000 1.032 17 S CA 2.035 60.199 58.200 -0.060 0.000 1.005 17 S CB -0.520 62.656 63.200 -0.040 0.000 0.867 17 S HN 0.685 nan 8.310 nan 0.000 0.449 18 T N 2.510 117.048 114.554 -0.027 0.000 2.684 18 T HA -0.088 4.273 4.350 0.019 0.000 0.267 18 T C 2.160 176.869 174.700 0.014 0.000 1.036 18 T CA 1.342 63.437 62.100 -0.008 0.000 1.148 18 T CB -0.592 68.287 68.868 0.019 0.000 0.863 18 T HN 0.473 nan 8.240 nan 0.000 0.436 19 A N 1.087 123.933 122.820 0.043 0.000 1.902 19 A HA -0.190 4.141 4.320 0.019 0.000 0.217 19 A C 2.282 179.928 177.584 0.103 0.000 1.181 19 A CA 1.982 54.125 52.037 0.176 0.000 0.623 19 A CB -0.789 18.280 19.000 0.114 0.000 0.818 19 A HN 0.579 nan 8.150 nan 0.000 0.443 20 Q N -0.618 119.150 119.800 -0.053 0.000 2.084 20 Q HA -0.131 4.220 4.340 0.019 0.000 0.202 20 Q C 2.215 177.967 176.000 -0.412 0.000 0.978 20 Q CA 1.600 57.258 55.803 -0.242 0.000 0.844 20 Q CB -0.353 28.248 28.738 -0.228 0.000 0.898 20 Q HN 0.609 nan 8.270 nan 0.000 0.426 21 A N 0.741 123.407 122.820 -0.256 0.000 1.908 21 A HA -0.158 4.173 4.320 0.019 0.000 0.218 21 A C 2.268 179.701 177.584 -0.252 0.000 1.181 21 A CA 1.806 53.709 52.037 -0.223 0.000 0.627 21 A CB -1.010 17.911 19.000 -0.132 0.000 0.818 21 A HN 0.564 nan 8.150 nan 0.000 0.445 22 A N -0.588 122.091 122.820 -0.236 0.000 1.898 22 A HA 0.147 4.478 4.320 0.019 0.000 0.216 22 A C 2.428 179.585 177.584 -0.712 0.000 1.181 22 A CA 1.912 53.791 52.037 -0.263 0.000 0.620 22 A CB -1.388 17.625 19.000 0.022 0.000 0.819 22 A HN 0.732 nan 8.150 nan 0.000 0.442 23 G N -1.895 106.149 108.800 -1.259 0.000 2.418 23 G HA2 -0.265 3.706 3.960 0.019 0.000 0.217 23 G HA3 -0.265 3.706 3.960 0.019 0.000 0.217 23 G C 1.570 176.013 174.900 -0.762 0.000 1.158 23 G CA 1.256 45.295 45.100 -1.768 0.000 0.771 23 G HN 0.554 nan 8.290 nan 0.000 0.545 24 Y N 1.305 121.040 120.300 -0.942 0.000 2.242 24 Y HA -0.015 4.547 4.550 0.019 0.000 0.291 24 Y C 2.745 178.443 175.900 -0.336 0.000 1.137 24 Y CA 1.938 59.611 58.100 -0.711 0.000 1.181 24 Y CB -0.105 37.887 38.460 -0.781 0.000 0.989 24 Y HN 0.194 nan 8.280 nan 0.000 0.527 25 K N 0.155 120.359 120.400 -0.326 0.000 2.032 25 K HA -0.186 4.146 4.320 0.019 0.000 0.209 25 K C 1.973 178.400 176.600 -0.289 0.000 1.048 25 K CA 1.941 58.069 56.287 -0.265 0.000 0.927 25 K CB -0.405 31.990 32.500 -0.175 0.000 0.712 25 K HN 0.410 nan 8.250 nan 0.000 0.441 26 L N -0.033 121.022 121.223 -0.280 0.000 2.046 26 L HA -0.202 4.149 4.340 0.019 0.000 0.208 26 L C 2.713 179.472 176.870 -0.184 0.000 1.077 26 L CA 1.643 56.372 54.840 -0.185 0.000 0.747 26 L CB -0.732 41.243 42.059 -0.139 0.000 0.896 26 L HN 0.420 nan 8.230 nan 0.000 0.432 27 H N 0.901 119.771 119.070 -0.332 0.000 2.353 27 H HA -0.229 4.339 4.556 0.020 0.000 0.300 27 H C 2.161 177.243 175.328 -0.410 0.000 1.090 27 H CA 2.076 57.903 56.048 -0.369 0.000 1.327 27 H CB 0.024 29.518 29.762 -0.447 0.000 1.383 27 H HN 0.512 nan 8.280 nan 0.000 0.508 28 E N -0.771 118.987 120.200 -0.738 0.000 2.347 28 E HA -0.122 4.239 4.350 0.019 0.000 0.196 28 E C 0.851 177.216 176.600 -0.391 0.000 1.008 28 E CA 1.141 57.146 56.400 -0.658 0.000 0.852 28 E CB 0.104 29.451 29.700 -0.588 0.000 0.783 28 E HN 0.487 nan 8.360 nan 0.000 0.505 29 D N 0.323 120.543 120.400 -0.301 0.000 2.350 29 D HA 0.080 4.731 4.640 0.019 0.000 0.213 29 D C 1.021 177.226 176.300 -0.159 0.000 1.031 29 D CA 0.916 54.803 54.000 -0.188 0.000 0.861 29 D CB 0.768 41.486 40.800 -0.135 0.000 0.926 29 D HN 0.408 nan 8.370 nan 0.000 0.520 30 G N 1.622 110.303 108.800 -0.198 0.000 2.147 30 G HA2 -0.280 3.692 3.960 0.019 0.000 0.244 30 G HA3 -0.280 3.692 3.960 0.019 0.000 0.244 30 G C 0.042 174.911 174.900 -0.052 0.000 1.005 30 G CA 0.074 45.097 45.100 -0.128 0.000 0.713 30 G HN 0.338 nan 8.290 nan 0.000 0.515 31 E N -0.113 120.062 120.200 -0.041 0.000 2.222 31 E HA 0.735 5.096 4.350 0.019 0.000 0.267 31 E C 0.351 176.997 176.600 0.077 0.000 0.963 31 E CA -0.066 56.342 56.400 0.014 0.000 0.837 31 E CB 1.589 31.290 29.700 0.003 0.000 1.183 31 E HN 0.445 nan 8.360 nan 0.000 0.403 32 T N -2.147 112.479 114.554 0.120 0.000 2.900 32 T HA 0.666 5.027 4.350 0.019 0.000 0.303 32 T C -0.670 174.161 174.700 0.218 0.000 1.142 32 T CA -0.917 61.310 62.100 0.212 0.000 1.007 32 T CB 1.153 70.139 68.868 0.196 0.000 1.156 32 T HN 0.331 nan 8.240 nan 0.000 0.490 33 V N -2.001 118.107 119.914 0.325 0.000 2.962 33 V HA 1.019 5.150 4.120 0.019 0.000 0.313 33 V C 0.401 176.699 176.094 0.340 0.000 1.099 33 V CA -0.111 62.339 62.300 0.250 0.000 0.971 33 V CB 0.750 32.680 31.823 0.179 0.000 1.028 33 V HN 2.282 nan 8.190 nan 0.000 0.430 34 G N 1.913 110.847 108.800 0.223 0.000 2.712 34 G HA2 -0.054 3.918 3.960 0.019 0.000 0.686 34 G HA3 -0.054 3.918 3.960 0.019 0.000 0.686 34 G C 0.317 175.348 174.900 0.219 0.000 1.321 34 G CA -0.039 45.244 45.100 0.305 0.000 0.813 34 G HN 1.509 nan 8.290 nan 0.000 0.599 35 S N -0.018 115.794 115.700 0.187 0.000 2.400 35 S HA -0.112 4.369 4.470 0.019 0.000 0.232 35 S C 1.772 176.409 174.600 0.062 0.000 1.025 35 S CA 1.453 59.719 58.200 0.110 0.000 0.993 35 S CB -0.148 63.111 63.200 0.099 0.000 0.808 35 S HN 0.653 nan 8.310 nan 0.000 0.478 36 N N 0.854 119.578 118.700 0.040 0.000 2.314 36 N HA 0.090 4.841 4.740 0.019 0.000 0.200 36 N C -0.917 174.442 175.510 -0.252 0.000 1.135 36 N CA -0.072 52.886 53.050 -0.153 0.000 0.835 36 N CB 0.093 38.427 38.487 -0.255 0.000 0.989 36 N HN 0.054 nan 8.380 nan 0.000 0.478 37 S N 0.663 116.332 115.700 -0.052 0.000 3.527 37 S HA -0.210 4.272 4.470 0.019 0.000 0.409 37 S C -0.835 173.826 174.600 0.101 0.000 0.900 37 S CA 0.392 58.624 58.200 0.054 0.000 1.320 37 S CB -1.581 61.648 63.200 0.049 0.000 0.915 37 S HN 0.347 nan 8.310 nan 0.000 0.575 38 Y N 1.673 122.192 120.300 0.366 0.000 2.299 38 Y HA 0.468 5.029 4.550 0.018 0.000 0.326 38 Y C -1.485 174.748 175.900 0.555 0.000 1.164 38 Y CA -1.995 56.360 58.100 0.425 0.000 1.234 38 Y CB 0.633 39.283 38.460 0.317 0.000 1.219 38 Y HN 0.159 nan 8.280 nan 0.000 0.497 39 P HA 0.176 nan 4.420 nan 0.000 0.288 39 P C -1.337 176.183 177.300 0.366 0.000 1.267 39 P CA -0.233 63.216 63.100 0.581 0.000 0.815 39 P CB 1.297 33.271 31.700 0.456 0.000 0.989 40 H N -1.486 117.775 119.070 0.318 0.000 2.731 40 H HA 0.478 5.045 4.556 0.018 0.000 0.368 40 H C -0.328 175.140 175.328 0.235 0.000 1.168 40 H CA -1.334 54.850 56.048 0.226 0.000 1.181 40 H CB 0.767 30.563 29.762 0.056 0.000 1.743 40 H HN 0.346 nan 8.280 nan 0.000 0.547 41 E N 1.190 121.624 120.200 0.389 0.000 2.452 41 E HA 0.036 4.397 4.350 0.019 0.000 0.261 41 E C -1.247 175.470 176.600 0.195 0.000 0.987 41 E CA -0.106 56.337 56.400 0.072 0.000 0.926 41 E CB 0.340 30.051 29.700 0.018 0.000 0.934 41 E HN 0.494 nan 8.360 nan 0.000 0.452 42 F N 5.124 124.988 119.950 -0.143 0.000 2.361 42 F HA 0.307 4.843 4.527 0.015 0.000 0.364 42 F C 0.562 176.334 175.800 -0.048 0.000 1.117 42 F CA -0.856 57.088 58.000 -0.094 0.000 1.071 42 F CB 0.821 39.726 39.000 -0.159 0.000 1.188 42 F HN 0.463 nan 8.300 nan 0.000 0.464 43 R N 2.819 123.006 120.500 -0.523 0.000 2.276 43 R HA -0.057 4.294 4.340 0.019 0.000 0.203 43 R C 0.476 176.574 176.300 -0.338 0.000 1.017 43 R CA 0.411 56.318 56.100 -0.320 0.000 1.010 43 R CB -1.124 29.088 30.300 -0.146 0.000 0.900 43 R HN 0.819 nan 8.270 nan 0.000 0.469 44 N N -0.034 118.128 118.700 -0.897 0.000 2.725 44 N HA -0.177 4.574 4.740 0.019 0.000 0.251 44 N C 0.236 175.671 175.510 -0.125 0.000 1.031 44 N CA 0.504 53.300 53.050 -0.424 0.000 0.720 44 N CB -1.016 37.525 38.487 0.090 0.000 0.930 44 N HN 0.220 nan 8.380 nan 0.000 0.543 45 W N 0.137 121.284 121.300 -0.256 0.000 2.305 45 W HA -0.154 4.515 4.660 0.016 0.000 0.308 45 W C 2.050 178.465 176.519 -0.174 0.000 1.226 45 W CA 1.396 58.647 57.345 -0.156 0.000 1.253 45 W CB -0.951 28.446 29.460 -0.105 0.000 1.146 45 W HN 0.540 nan 8.180 nan 0.000 0.507 46 Q N -0.639 119.153 119.800 -0.013 0.000 2.488 46 Q HA 0.130 4.481 4.340 0.019 0.000 0.211 46 Q C 1.519 177.290 176.000 -0.383 0.000 0.967 46 Q CA 0.872 56.515 55.803 -0.267 0.000 0.926 46 Q CB -0.476 27.928 28.738 -0.557 0.000 0.992 46 Q HN 0.341 nan 8.270 nan 0.000 0.506 47 G N 1.049 109.691 108.800 -0.263 0.000 2.272 47 G HA2 -0.271 3.700 3.960 0.019 0.000 0.280 47 G HA3 -0.271 3.700 3.960 0.019 0.000 0.280 47 G C -0.303 174.426 174.900 -0.285 0.000 1.067 47 G CA -0.333 44.646 45.100 -0.201 0.000 0.902 47 G HN 0.204 nan 8.290 nan 0.000 0.500 48 F N -0.056 119.707 119.950 -0.312 0.000 2.595 48 F HA 0.272 4.805 4.527 0.010 0.000 0.359 48 F C 1.243 176.694 175.800 -0.581 0.000 1.147 48 F CA 0.159 57.843 58.000 -0.528 0.000 1.341 48 F CB 0.583 38.993 39.000 -0.983 0.000 1.104 48 F HN 0.149 nan 8.300 nan 0.000 0.603 49 D N 2.571 122.864 120.400 -0.177 0.000 2.713 49 D HA 0.142 4.794 4.640 0.019 0.000 0.229 49 D C -0.872 175.417 176.300 -0.019 0.000 1.136 49 D CA -0.133 53.816 54.000 -0.086 0.000 1.010 49 D CB -0.716 40.085 40.800 0.001 0.000 1.084 49 D HN 0.039 nan 8.370 nan 0.000 0.495 50 F N 0.615 120.587 119.950 0.037 0.000 2.443 50 F HA 0.120 4.659 4.527 0.019 0.000 0.353 50 F C 2.093 177.928 175.800 0.059 0.000 1.101 50 F CA -0.950 57.035 58.000 -0.026 0.000 1.226 50 F CB 1.144 40.007 39.000 -0.227 0.000 1.140 50 F HN 0.190 nan 8.300 nan 0.000 0.557 51 S N 0.975 116.828 115.700 0.256 0.000 2.446 51 S HA 0.052 4.533 4.470 0.019 0.000 0.225 51 S C 0.614 175.324 174.600 0.183 0.000 1.016 51 S CA 0.324 58.630 58.200 0.177 0.000 0.943 51 S CB -0.752 62.520 63.200 0.120 0.000 0.786 51 S HN 0.433 nan 8.310 nan 0.000 0.508 52 V N 0.698 120.734 119.914 0.204 0.000 2.953 52 V HA 0.558 4.690 4.120 0.019 0.000 0.304 52 V C 0.140 176.407 176.094 0.288 0.000 1.073 52 V CA -0.980 61.436 62.300 0.193 0.000 1.064 52 V CB 0.901 32.811 31.823 0.145 0.000 1.047 52 V HN 0.276 nan 8.190 nan 0.000 0.478 53 S N 2.707 118.502 115.700 0.159 0.000 2.585 53 S HA 0.369 4.850 4.470 0.019 0.000 0.273 53 S C 0.548 175.043 174.600 -0.176 0.000 1.339 53 S CA -0.019 58.216 58.200 0.059 0.000 1.028 53 S CB 0.810 64.022 63.200 0.021 0.000 0.906 53 S HN 1.364 nan 8.310 nan 0.000 0.528 54 S N 2.016 117.455 115.700 -0.436 0.000 2.655 54 S HA 0.492 4.973 4.470 0.019 0.000 0.265 54 S C -2.738 171.627 174.600 -0.393 0.000 1.240 54 S CA -1.206 56.439 58.200 -0.925 0.000 0.986 54 S CB -0.553 62.208 63.200 -0.733 0.000 0.985 54 S HN 0.390 nan 8.310 nan 0.000 0.562 55 P HA 0.367 nan 4.420 nan 0.000 0.274 55 P C -1.236 175.654 177.300 -0.683 0.000 1.237 55 P CA -0.252 62.547 63.100 -0.502 0.000 0.793 55 P CB 0.116 31.642 31.700 -0.290 0.000 0.977 56 Y N -0.252 119.796 120.300 -0.419 0.000 2.509 56 Y HA 0.554 5.115 4.550 0.018 0.000 0.341 56 Y C -0.302 175.056 175.900 -0.903 0.000 1.038 56 Y CA -0.278 57.551 58.100 -0.450 0.000 1.089 56 Y CB 1.230 39.637 38.460 -0.088 0.000 1.241 56 Y HN 0.287 nan 8.280 nan 0.000 0.468 57 Y N -0.112 119.975 120.300 -0.355 0.000 2.406 57 Y HA 0.318 4.880 4.550 0.020 0.000 0.340 57 Y C -0.211 175.291 175.900 -0.663 0.000 0.975 57 Y CA -1.341 56.420 58.100 -0.564 0.000 1.056 57 Y CB 1.947 39.825 38.460 -0.971 0.000 1.210 57 Y HN 0.526 nan 8.280 nan 0.000 0.448 58 E N 4.169 124.180 120.200 -0.315 0.000 2.200 58 E HA 0.149 4.510 4.350 0.019 0.000 0.283 58 E C -1.498 175.069 176.600 -0.055 0.000 1.015 58 E CA -0.469 55.725 56.400 -0.343 0.000 0.819 58 E CB 0.937 30.442 29.700 -0.324 0.000 1.081 58 E HN 0.724 nan 8.360 nan 0.000 0.397 59 W N 7.208 128.328 121.300 -0.301 0.000 3.042 59 W HA 0.345 5.015 4.660 0.017 0.000 0.337 59 W C -3.035 173.252 176.519 -0.386 0.000 1.086 59 W CA -2.308 54.906 57.345 -0.219 0.000 1.236 59 W CB 1.745 31.256 29.460 0.085 0.000 1.381 59 W HN 0.401 nan 8.180 nan 0.000 0.472 60 P HA 0.161 nan 4.420 nan 0.000 0.268 60 P C -0.600 176.198 177.300 -0.837 0.000 1.204 60 P CA 0.353 62.773 63.100 -1.133 0.000 0.768 60 P CB 1.155 31.877 31.700 -1.631 0.000 0.842 61 I N 3.501 123.764 120.570 -0.511 0.000 2.436 61 I HA 0.333 4.514 4.170 0.019 0.000 0.289 61 I C -1.160 174.801 176.117 -0.259 0.000 1.010 61 I CA -1.046 60.030 61.300 -0.373 0.000 1.098 61 I CB 0.792 38.482 38.000 -0.518 0.000 1.266 61 I HN 0.104 nan 8.210 nan 0.000 0.434 62 L N 6.397 127.557 121.223 -0.106 0.000 2.325 62 L HA 0.380 4.731 4.340 0.019 0.000 0.279 62 L C 1.443 178.432 176.870 0.199 0.000 1.054 62 L CA -0.456 54.402 54.840 0.029 0.000 0.804 62 L CB 1.868 43.949 42.059 0.036 0.000 1.200 62 L HN 0.766 nan 8.230 nan 0.000 0.436 63 S N -1.037 114.796 115.700 0.223 0.000 2.453 63 S HA -0.127 4.354 4.470 0.019 0.000 0.231 63 S C 1.605 176.271 174.600 0.109 0.000 1.005 63 S CA 0.697 59.019 58.200 0.202 0.000 0.949 63 S CB -0.264 62.969 63.200 0.054 0.000 0.774 63 S HN 0.780 nan 8.310 nan 0.000 0.510 64 S N 0.550 116.303 115.700 0.087 0.000 2.603 64 S HA 0.380 4.861 4.470 0.019 0.000 0.229 64 S C 1.750 176.391 174.600 0.068 0.000 0.972 64 S CA 0.520 58.756 58.200 0.059 0.000 0.935 64 S CB -0.791 62.437 63.200 0.046 0.000 0.769 64 S HN 1.327 nan 8.310 nan 0.000 0.536 65 G N 0.740 109.600 108.800 0.101 0.000 2.225 65 G HA2 -0.260 3.711 3.960 0.019 0.000 0.254 65 G HA3 -0.260 3.711 3.960 0.019 0.000 0.254 65 G C -0.301 174.644 174.900 0.075 0.000 0.988 65 G CA 0.170 45.327 45.100 0.096 0.000 0.625 65 G HN 0.599 nan 8.290 nan 0.000 0.527 66 D N -0.071 120.369 120.400 0.066 0.000 2.357 66 D HA 0.475 5.126 4.640 0.019 0.000 0.242 66 D C 0.627 176.974 176.300 0.078 0.000 1.153 66 D CA -0.152 53.885 54.000 0.061 0.000 0.918 66 D CB 1.515 42.343 40.800 0.048 0.000 1.181 66 D HN 0.157 nan 8.370 nan 0.000 0.435 67 V N 2.127 122.097 119.914 0.094 0.000 2.546 67 V HA 0.018 4.149 4.120 0.019 0.000 0.284 67 V C -0.353 175.837 176.094 0.159 0.000 1.050 67 V CA -0.496 61.901 62.300 0.162 0.000 0.981 67 V CB 0.570 32.499 31.823 0.176 0.000 0.990 67 V HN 0.427 nan 8.190 nan 0.000 0.474 68 Y N 4.583 124.885 120.300 0.004 0.000 2.620 68 Y HA 0.154 4.716 4.550 0.020 0.000 0.330 68 Y C 1.155 177.068 175.900 0.021 0.000 1.186 68 Y CA 0.514 58.515 58.100 -0.165 0.000 1.467 68 Y CB 0.926 38.974 38.460 -0.688 0.000 1.262 68 Y HN 0.685 nan 8.280 nan 0.000 0.550 69 S N 2.380 117.695 115.700 -0.641 0.000 3.021 69 S HA 0.444 4.925 4.470 0.019 0.000 0.252 69 S C 0.752 175.031 174.600 -0.535 0.000 0.996 69 S CA -0.100 57.858 58.200 -0.404 0.000 1.084 69 S CB 0.093 63.206 63.200 -0.144 0.000 1.021 69 S HN 1.561 nan 8.310 nan 0.000 0.566 70 G N 0.157 108.276 108.800 -1.135 0.000 2.231 70 G HA2 -0.060 3.912 3.960 0.019 0.000 0.206 70 G HA3 -0.060 3.912 3.960 0.019 0.000 0.206 70 G C 0.668 175.435 174.900 -0.223 0.000 0.996 70 G CA -0.067 44.727 45.100 -0.511 0.000 0.645 70 G HN 1.011 nan 8.290 nan 0.000 0.498 71 G N 0.420 109.077 108.800 -0.238 0.000 2.580 71 G HA2 0.452 4.424 3.960 0.019 0.000 0.225 71 G HA3 0.452 4.424 3.960 0.019 0.000 0.225 71 G C 0.457 175.487 174.900 0.217 0.000 1.521 71 G CA 0.704 45.817 45.100 0.021 0.000 1.068 71 G HN 0.862 nan 8.290 nan 0.000 0.564 72 S N 1.498 117.301 115.700 0.172 0.000 2.505 72 S HA 0.285 4.766 4.470 0.019 0.000 0.276 72 S C -1.296 173.395 174.600 0.153 0.000 1.274 72 S CA -0.726 57.569 58.200 0.158 0.000 1.053 72 S CB 1.683 64.934 63.200 0.086 0.000 0.919 72 S HN 0.308 nan 8.310 nan 0.000 0.490 73 P HA 0.076 nan 4.420 nan 0.000 0.216 73 P C 0.932 178.108 177.300 -0.206 0.000 1.153 73 P CA 1.200 64.105 63.100 -0.325 0.000 0.848 73 P CB -0.140 31.337 31.700 -0.373 0.000 0.787 74 G N -1.270 107.494 108.800 -0.060 0.000 2.615 74 G HA2 -0.018 3.953 3.960 0.019 0.000 0.218 74 G HA3 -0.018 3.953 3.960 0.019 0.000 0.218 74 G C 0.675 175.585 174.900 0.016 0.000 1.339 74 G CA -0.154 44.935 45.100 -0.017 0.000 0.884 74 G HN 0.354 nan 8.290 nan 0.000 0.559 75 A N -0.898 121.950 122.820 0.046 0.000 2.197 75 A HA 0.463 4.795 4.320 0.019 0.000 0.210 75 A C 0.638 178.256 177.584 0.057 0.000 1.180 75 A CA 1.462 53.565 52.037 0.110 0.000 0.846 75 A CB 0.096 19.171 19.000 0.125 0.000 0.884 75 A HN 0.634 nan 8.150 nan 0.000 0.487 76 D N 0.835 121.231 120.400 -0.005 0.000 2.210 76 D HA 0.544 5.195 4.640 0.019 0.000 0.249 76 D C -0.017 176.153 176.300 -0.218 0.000 1.062 76 D CA 0.079 54.040 54.000 -0.066 0.000 0.891 76 D CB 0.959 41.761 40.800 0.005 0.000 1.186 76 D HN 0.073 nan 8.370 nan 0.000 0.432 77 R N 0.261 120.596 120.500 -0.274 0.000 2.740 77 R HA 0.531 4.882 4.340 0.019 0.000 0.273 77 R C -0.915 175.132 176.300 -0.422 0.000 0.998 77 R CA -0.989 54.882 56.100 -0.381 0.000 0.900 77 R CB 1.793 31.844 30.300 -0.416 0.000 1.223 77 R HN 0.333 nan 8.270 nan 0.000 0.466 78 V N -1.175 118.532 119.914 -0.345 0.000 2.513 78 V HA 0.721 4.852 4.120 0.019 0.000 0.299 78 V C -0.166 175.724 176.094 -0.341 0.000 1.035 78 V CA -0.788 61.324 62.300 -0.314 0.000 0.889 78 V CB 1.975 33.723 31.823 -0.125 0.000 0.988 78 V HN 0.354 nan 8.190 nan 0.000 0.440 79 V N 6.201 125.810 119.914 -0.509 0.000 2.459 79 V HA 0.738 4.869 4.120 0.019 0.000 0.295 79 V C -0.258 175.605 176.094 -0.386 0.000 1.029 79 V CA -0.274 61.638 62.300 -0.646 0.000 0.874 79 V CB 1.193 32.379 31.823 -1.063 0.000 0.985 79 V HN 1.028 nan 8.190 nan 0.000 0.438 80 F N 2.778 122.609 119.950 -0.199 0.000 2.629 80 F HA 0.867 5.404 4.527 0.017 0.000 0.316 80 F C -0.504 175.357 175.800 0.101 0.000 1.081 80 F CA -1.272 56.676 58.000 -0.085 0.000 0.954 80 F CB 1.362 40.321 39.000 -0.069 0.000 1.337 80 F HN 0.498 nan 8.300 nan 0.000 0.474 81 N N -0.682 118.262 118.700 0.407 0.000 2.741 81 N HA 0.234 4.985 4.740 0.019 0.000 0.310 81 N C 0.223 176.018 175.510 0.475 0.000 1.295 81 N CA -0.290 52.961 53.050 0.335 0.000 0.893 81 N CB 0.371 38.957 38.487 0.164 0.000 1.247 81 N HN 0.861 nan 8.380 nan 0.000 0.596 82 E N -1.177 119.259 120.200 0.394 0.000 2.338 82 E HA -0.108 4.253 4.350 0.019 0.000 0.197 82 E C -0.025 176.788 176.600 0.355 0.000 1.007 82 E CA 0.788 57.459 56.400 0.450 0.000 0.849 82 E CB -0.399 29.533 29.700 0.386 0.000 0.774 82 E HN 0.416 nan 8.360 nan 0.000 0.506 83 N N 1.529 120.340 118.700 0.185 0.000 2.449 83 N HA -0.061 4.690 4.740 0.019 0.000 0.191 83 N C -0.179 175.266 175.510 -0.107 0.000 1.161 83 N CA 0.485 53.569 53.050 0.057 0.000 0.863 83 N CB -0.111 38.397 38.487 0.036 0.000 0.980 83 N HN 0.213 nan 8.380 nan 0.000 0.458 84 N N 1.029 119.612 118.700 -0.194 0.000 2.758 84 N HA -0.205 4.547 4.740 0.019 0.000 0.248 84 N C -1.186 174.146 175.510 -0.298 0.000 1.076 84 N CA 0.568 53.251 53.050 -0.611 0.000 0.696 84 N CB -1.278 36.499 38.487 -1.183 0.000 0.979 84 N HN 0.423 nan 8.380 nan 0.000 0.550 85 Q N -0.110 119.636 119.800 -0.089 0.000 2.306 85 Q HA 0.506 4.857 4.340 0.019 0.000 0.265 85 Q C -0.379 175.614 176.000 -0.012 0.000 1.022 85 Q CA -1.118 54.653 55.803 -0.052 0.000 0.853 85 Q CB 1.781 30.516 28.738 -0.005 0.000 1.327 85 Q HN 0.318 nan 8.270 nan 0.000 0.449 86 L N 1.532 122.721 121.223 -0.057 0.000 2.361 86 L HA 0.268 4.620 4.340 0.019 0.000 0.278 86 L C 0.342 177.119 176.870 -0.155 0.000 1.113 86 L CA 0.634 55.417 54.840 -0.095 0.000 0.849 86 L CB 0.761 42.753 42.059 -0.112 0.000 1.155 86 L HN 0.865 nan 8.230 nan 0.000 0.452 87 A N 3.726 126.357 122.820 -0.316 0.000 1.943 87 A HA 0.648 4.979 4.320 0.019 0.000 0.213 87 A C 0.937 178.069 177.584 -0.754 0.000 1.181 87 A CA 0.865 52.539 52.037 -0.606 0.000 0.653 87 A CB -0.437 17.907 19.000 -1.093 0.000 0.833 87 A HN 1.008 nan 8.150 nan 0.000 0.451 88 G N -2.645 105.735 108.800 -0.700 0.000 2.316 88 G HA2 0.438 4.410 3.960 0.019 0.000 0.296 88 G HA3 0.438 4.410 3.960 0.019 0.000 0.296 88 G C -1.821 172.764 174.900 -0.524 0.000 1.399 88 G CA -0.061 44.752 45.100 -0.479 0.000 0.833 88 G HN 0.542 nan 8.290 nan 0.000 0.565 89 V N 1.272 120.925 119.914 -0.436 0.000 2.444 89 V HA 0.728 4.859 4.120 0.019 0.000 0.294 89 V C 0.351 176.242 176.094 -0.339 0.000 1.022 89 V CA -0.498 61.519 62.300 -0.471 0.000 0.850 89 V CB 0.944 32.380 31.823 -0.645 0.000 0.992 89 V HN 0.926 nan 8.190 nan 0.000 0.426 90 I N 1.541 121.876 120.570 -0.391 0.000 3.145 90 I HA 0.957 5.138 4.170 0.019 0.000 0.313 90 I C -0.546 175.498 176.117 -0.121 0.000 1.122 90 I CA -0.575 60.540 61.300 -0.308 0.000 0.987 90 I CB 2.673 40.322 38.000 -0.584 0.000 1.236 90 I HN 0.555 nan 8.210 nan 0.000 0.453 91 T N -0.905 113.700 114.554 0.086 0.000 2.868 91 T HA 0.398 4.759 4.350 0.019 0.000 0.306 91 T C -0.050 174.764 174.700 0.189 0.000 1.224 91 T CA -0.364 61.822 62.100 0.142 0.000 1.012 91 T CB 1.357 70.287 68.868 0.103 0.000 1.221 91 T HN 0.733 nan 8.240 nan 0.000 0.499 92 H N 1.384 120.526 119.070 0.120 0.000 2.544 92 H HA 0.209 4.777 4.556 0.020 0.000 0.269 92 H C 0.772 176.103 175.328 0.005 0.000 0.970 92 H CA 0.606 56.620 56.048 -0.056 0.000 1.219 92 H CB 0.105 29.774 29.762 -0.155 0.000 1.421 92 H HN 0.485 nan 8.280 nan 0.000 0.555 93 T N 0.247 114.892 114.554 0.152 0.000 2.867 93 T HA 0.261 4.622 4.350 0.019 0.000 0.297 93 T C 1.218 175.975 174.700 0.096 0.000 0.989 93 T CA 0.927 63.088 62.100 0.101 0.000 1.159 93 T CB 0.528 69.446 68.868 0.082 0.000 0.928 93 T HN 0.622 nan 8.240 nan 0.000 0.538 94 G N 1.943 110.788 108.800 0.075 0.000 2.176 94 G HA2 -0.054 3.917 3.960 0.019 0.000 0.253 94 G HA3 -0.054 3.917 3.960 0.019 0.000 0.253 94 G C 0.171 175.120 174.900 0.082 0.000 0.979 94 G CA -0.058 45.085 45.100 0.071 0.000 0.641 94 G HN 1.145 nan 8.290 nan 0.000 0.530 95 A N -0.111 122.766 122.820 0.095 0.000 2.320 95 A HA 0.903 5.235 4.320 0.019 0.000 0.334 95 A C 0.513 178.135 177.584 0.064 0.000 1.147 95 A CA 0.664 52.763 52.037 0.103 0.000 0.820 95 A CB 1.215 20.308 19.000 0.154 0.000 1.218 95 A HN 1.806 nan 8.150 nan 0.000 0.482 96 S N 0.647 116.380 115.700 0.056 0.000 2.578 96 S HA 0.714 5.195 4.470 0.019 0.000 0.283 96 S C 0.797 175.409 174.600 0.020 0.000 1.195 96 S CA 0.151 58.369 58.200 0.030 0.000 1.050 96 S CB 0.837 64.054 63.200 0.027 0.000 1.012 96 S HN 2.665 nan 8.310 nan 0.000 0.511 97 G N 2.548 111.346 108.800 -0.005 0.000 2.566 97 G HA2 -0.342 3.629 3.960 0.019 0.000 0.280 97 G HA3 -0.342 3.629 3.960 0.019 0.000 0.280 97 G C 0.134 175.002 174.900 -0.053 0.000 1.225 97 G CA 0.448 45.538 45.100 -0.017 0.000 0.966 97 G HN 1.062 nan 8.290 nan 0.000 0.560 98 N N 1.998 120.686 118.700 -0.019 0.000 2.455 98 N HA 0.186 4.937 4.740 0.019 0.000 0.258 98 N C 0.157 175.697 175.510 0.049 0.000 1.158 98 N CA 0.077 53.096 53.050 -0.052 0.000 0.893 98 N CB -0.443 38.070 38.487 0.043 0.000 1.173 98 N HN 0.476 nan 8.380 nan 0.000 0.503 99 N N -0.468 118.272 118.700 0.066 0.000 2.502 99 N HA 0.375 5.126 4.740 0.019 0.000 0.280 99 N C -0.898 174.689 175.510 0.128 0.000 1.223 99 N CA -0.099 53.053 53.050 0.170 0.000 0.966 99 N CB 0.755 39.351 38.487 0.182 0.000 1.203 99 N HN -0.031 nan 8.380 nan 0.000 0.565 100 F N -0.382 119.782 119.950 0.357 0.000 2.598 100 F HA 0.548 5.086 4.527 0.019 0.000 0.327 100 F C 0.163 176.189 175.800 0.377 0.000 1.057 100 F CA -0.893 57.291 58.000 0.306 0.000 0.957 100 F CB 1.596 40.778 39.000 0.303 0.000 1.278 100 F HN 0.096 nan 8.300 nan 0.000 0.484 101 V N -1.687 118.503 119.914 0.460 0.000 2.876 101 V HA 0.586 4.717 4.120 0.019 0.000 0.312 101 V C -0.776 175.421 176.094 0.171 0.000 1.085 101 V CA -1.065 61.442 62.300 0.345 0.000 0.945 101 V CB 1.676 33.630 31.823 0.218 0.000 1.017 101 V HN 0.773 nan 8.190 nan 0.000 0.428 102 E N 1.620 121.881 120.200 0.102 0.000 2.383 102 E HA 0.321 4.682 4.350 0.019 0.000 0.264 102 E C -0.576 176.044 176.600 0.034 0.000 1.050 102 E CA -0.405 55.960 56.400 -0.058 0.000 0.896 102 E CB 1.172 30.849 29.700 -0.037 0.000 0.982 102 E HN 0.851 nan 8.360 nan 0.000 0.424 103 c N 2.679 121.298 118.600 0.031 0.000 2.536 103 c HA 0.256 4.837 4.570 0.019 0.000 0.396 103 c C 1.156 175.324 174.090 0.130 0.000 1.279 103 c CA -0.673 55.717 56.329 0.101 0.000 2.148 103 c CB -0.197 42.398 42.510 0.142 0.000 2.584 103 c HN 0.739 nan 8.230 nan 0.000 0.579 104 T N 0.000 114.615 114.554 0.102 0.000 3.816 104 T HA 0.000 4.361 4.350 0.019 0.000 0.228 104 T CA 0.000 62.139 62.100 0.064 0.000 1.349 104 T CB 0.000 68.894 68.868 0.044 0.000 0.612 104 T HN 0.000 nan 8.240 nan 0.000 0.658