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 1sv9_1_A DATA FIRST_RESID 1 DATA SEQUENCE SLLEFGKMIL EETGXKLAIP SYSSYGcYcG WGGKGTPKDA TDRccFVHDc DATA SEQUENCE cYGNLPXXDX cXXXXXNPKS DRYKYKRVNG AIVcEKXGTS cENRIcEcDK DATA SEQUENCE AAAIcFRQNL NTYSKKYMLY PDXFLcKGEL KXc 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.661 174.600 0.101 0.000 1.055 1 S CA 0.000 58.205 58.200 0.009 0.000 1.107 1 S CB 0.000 63.183 63.200 -0.029 0.000 0.593 2 L N 1.435 122.753 121.223 0.159 0.000 2.103 2 L HA -0.092 4.248 4.340 0.000 0.000 0.215 2 L C 2.470 179.468 176.870 0.212 0.000 1.080 2 L CA 2.137 57.128 54.840 0.252 0.000 0.764 2 L CB -0.941 41.243 42.059 0.209 0.000 0.890 2 L HN 0.838 nan 8.230 nan 0.000 0.435 3 L N -1.082 120.210 121.223 0.115 0.000 2.079 3 L HA -0.229 4.112 4.340 0.000 0.000 0.210 3 L C 2.202 179.120 176.870 0.080 0.000 1.081 3 L CA 1.982 56.868 54.840 0.078 0.000 0.752 3 L CB -0.857 41.220 42.059 0.031 0.000 0.896 3 L HN 0.328 nan 8.230 nan 0.000 0.433 4 E N -0.612 119.616 120.200 0.047 0.000 2.112 4 E HA -0.153 4.198 4.350 0.000 0.000 0.190 4 E C 1.820 178.587 176.600 0.279 0.000 0.979 4 E CA 0.940 57.383 56.400 0.071 0.000 0.814 4 E CB -0.387 29.134 29.700 -0.298 0.000 0.762 4 E HN 0.453 nan 8.360 nan 0.000 0.460 5 F N 0.918 120.945 119.950 0.129 0.000 2.126 5 F HA -0.085 4.442 4.527 0.000 0.000 0.299 5 F C 2.068 177.941 175.800 0.122 0.000 1.096 5 F CA 1.797 59.894 58.000 0.162 0.000 1.255 5 F CB -0.826 38.292 39.000 0.197 0.000 0.997 5 F HN 0.060 nan 8.300 nan 0.000 0.479 6 G N -0.330 108.524 108.800 0.091 0.000 2.402 6 G HA2 -0.304 3.656 3.960 0.000 0.000 0.216 6 G HA3 -0.304 3.656 3.960 0.000 0.000 0.216 6 G C 1.788 176.695 174.900 0.012 0.000 1.162 6 G CA 0.810 45.892 45.100 -0.031 0.000 0.777 6 G HN 0.408 nan 8.290 nan 0.000 0.539 7 K N -0.322 120.130 120.400 0.086 0.000 2.057 7 K HA 0.027 4.347 4.320 0.000 0.000 0.207 7 K C 2.429 179.110 176.600 0.135 0.000 1.049 7 K CA 1.198 57.550 56.287 0.107 0.000 0.931 7 K CB -0.248 32.332 32.500 0.132 0.000 0.714 7 K HN 0.323 nan 8.250 nan 0.000 0.440 8 M N 0.794 120.498 119.600 0.174 0.000 2.117 8 M HA -0.189 4.291 4.480 0.000 0.000 0.262 8 M C 1.699 178.015 176.300 0.026 0.000 1.065 8 M CA 1.333 56.710 55.300 0.129 0.000 1.114 8 M CB -0.029 32.625 32.600 0.089 0.000 1.361 8 M HN 0.146 nan 8.290 nan 0.000 0.408 9 I N 0.390 120.920 120.570 -0.068 0.000 2.099 9 I HA -0.304 3.866 4.170 0.000 0.000 0.239 9 I C 2.451 178.566 176.117 -0.004 0.000 1.066 9 I CA 1.339 62.581 61.300 -0.097 0.000 1.324 9 I CB -1.799 36.075 38.000 -0.210 0.000 1.037 9 I HN 0.388 nan 8.210 nan 0.000 0.401 10 L N 1.272 122.502 121.223 0.011 0.000 1.990 10 L HA -0.241 4.099 4.340 0.000 0.000 0.213 10 L C 2.500 179.390 176.870 0.035 0.000 1.072 10 L CA 1.940 56.796 54.840 0.027 0.000 0.755 10 L CB -0.852 41.223 42.059 0.028 0.000 0.889 10 L HN 0.291 nan 8.230 nan 0.000 0.432 11 E N -0.887 119.345 120.200 0.053 0.000 2.058 11 E HA -0.294 4.056 4.350 0.000 0.000 0.194 11 E C 2.116 178.745 176.600 0.048 0.000 0.997 11 E CA 1.495 57.931 56.400 0.060 0.000 0.801 11 E CB -0.162 29.597 29.700 0.099 0.000 0.746 11 E HN 0.507 nan 8.360 nan 0.000 0.450 12 E N -0.142 120.085 120.200 0.045 0.000 2.047 12 E HA -0.128 4.222 4.350 0.000 0.000 0.191 12 E C 2.105 178.728 176.600 0.039 0.000 0.987 12 E CA 1.959 58.381 56.400 0.037 0.000 0.799 12 E CB 0.025 29.741 29.700 0.027 0.000 0.752 12 E HN 0.363 nan 8.360 nan 0.000 0.449 13 T N -3.650 110.930 114.554 0.043 0.000 3.014 13 T HA 0.439 4.790 4.350 0.000 0.000 0.250 13 T C 0.973 175.678 174.700 0.008 0.000 1.060 13 T CA 0.330 62.456 62.100 0.043 0.000 1.040 13 T CB 0.275 69.198 68.868 0.092 0.000 0.971 13 T HN 0.345 nan 8.240 nan 0.000 0.497 17 L N 2.202 123.398 121.223 -0.046 0.000 2.276 17 L HA 0.298 4.639 4.340 0.000 0.000 0.286 17 L C 1.463 178.349 176.870 0.026 0.000 1.061 17 L CA -0.098 54.740 54.840 -0.005 0.000 0.807 17 L CB 1.375 43.428 42.059 -0.011 0.000 1.177 17 L HN 0.981 nan 8.230 nan 0.000 0.429 18 A N 5.288 128.144 122.820 0.060 0.000 1.881 18 A HA -0.157 4.163 4.320 0.000 0.000 0.219 18 A C 0.955 178.598 177.584 0.099 0.000 1.215 18 A CA 1.444 53.538 52.037 0.095 0.000 0.648 18 A CB -0.587 18.430 19.000 0.027 0.000 0.832 18 A HN 0.613 nan 8.150 nan 0.000 0.455 19 I N 0.208 120.822 120.570 0.072 0.000 2.359 19 I HA 0.248 4.418 4.170 0.000 0.000 0.294 19 I C -1.711 174.426 176.117 0.034 0.000 0.987 19 I CA -1.742 59.600 61.300 0.070 0.000 1.225 19 I CB 1.954 39.999 38.000 0.075 0.000 1.366 19 I HN 0.167 nan 8.210 nan 0.000 0.466 20 P HA 0.173 nan 4.420 nan 0.000 0.274 20 P C 0.745 178.061 177.300 0.027 0.000 1.352 20 P CA 0.070 63.193 63.100 0.038 0.000 0.947 20 P CB 0.722 32.440 31.700 0.030 0.000 1.437 21 S N -0.408 115.263 115.700 -0.049 0.000 2.383 21 S HA -0.067 4.404 4.470 0.000 0.000 0.227 21 S C 0.728 175.173 174.600 -0.258 0.000 1.026 21 S CA 1.163 59.249 58.200 -0.190 0.000 0.981 21 S CB -0.549 62.366 63.200 -0.474 0.000 0.818 21 S HN 0.281 nan 8.310 nan 0.000 0.472 22 Y N 0.154 120.473 120.300 0.032 0.000 2.675 22 Y HA 0.271 4.821 4.550 0.000 0.000 0.248 22 Y C 1.934 177.894 175.900 0.100 0.000 1.161 22 Y CA -0.353 57.738 58.100 -0.016 0.000 1.203 22 Y CB 0.008 38.289 38.460 -0.298 0.000 1.262 22 Y HN 0.245 nan 8.280 nan 0.000 0.544 23 S N -1.061 114.779 115.700 0.234 0.000 2.501 23 S HA 0.000 4.470 4.470 0.000 0.000 0.220 23 S C 1.181 175.923 174.600 0.236 0.000 0.997 23 S CA 0.622 58.962 58.200 0.234 0.000 0.919 23 S CB -0.132 63.176 63.200 0.180 0.000 0.778 23 S HN 0.228 nan 8.310 nan 0.000 0.523 24 S N -0.492 115.339 115.700 0.218 0.000 2.949 24 S HA 0.348 4.818 4.470 0.000 0.000 0.246 24 S C -0.699 174.027 174.600 0.209 0.000 0.899 24 S CA -0.795 57.515 58.200 0.182 0.000 1.091 24 S CB -0.603 62.653 63.200 0.094 0.000 1.199 24 S HN 0.401 nan 8.310 nan 0.000 0.507 25 Y N 2.460 122.836 120.300 0.127 0.000 2.320 25 Y HA 0.569 5.119 4.550 0.000 0.000 0.324 25 Y C 1.227 177.179 175.900 0.086 0.000 1.190 25 Y CA 1.209 59.358 58.100 0.081 0.000 1.215 25 Y CB 0.685 39.169 38.460 0.040 0.000 1.221 25 Y HN 0.690 nan 8.280 nan 0.000 0.486 26 G N 2.657 111.408 108.800 -0.080 0.000 2.582 26 G HA2 -0.346 3.614 3.960 0.000 0.000 0.300 26 G HA3 -0.346 3.614 3.960 0.000 0.000 0.300 26 G C 0.709 175.658 174.900 0.081 0.000 1.300 26 G CA 0.291 45.321 45.100 -0.116 0.000 0.959 26 G HN 0.911 nan 8.290 nan 0.000 0.548 27 c N -1.326 117.330 118.600 0.093 0.000 2.926 27 c HA 0.484 5.054 4.570 0.000 0.000 0.272 27 c C 1.729 175.695 174.090 -0.206 0.000 1.249 27 c CA 0.988 57.322 56.329 0.009 0.000 1.691 27 c CB -1.003 41.480 42.510 -0.046 0.000 1.983 27 c HN 0.503 nan 8.230 nan 0.000 0.615 28 Y N -1.558 118.879 120.300 0.229 0.000 2.425 28 Y HA 0.253 4.803 4.550 0.000 0.000 0.261 28 Y C 1.389 177.452 175.900 0.272 0.000 1.084 28 Y CA -0.441 57.811 58.100 0.253 0.000 1.248 28 Y CB -0.253 38.368 38.460 0.269 0.000 1.270 28 Y HN 0.061 nan 8.280 nan 0.000 0.524 29 c N 2.004 120.856 118.600 0.421 0.000 2.619 29 c HA 0.459 5.029 4.570 0.000 0.000 0.389 29 c C 1.717 176.032 174.090 0.375 0.000 1.314 29 c CA 0.870 57.441 56.329 0.404 0.000 1.678 29 c CB -0.756 42.007 42.510 0.423 0.000 2.398 29 c HN 0.954 nan 8.230 nan 0.000 0.582 30 G N 2.426 111.452 108.800 0.377 0.000 2.299 30 G HA2 -0.293 3.667 3.960 0.000 0.000 0.237 30 G HA3 -0.293 3.667 3.960 0.000 0.000 0.237 30 G C 0.319 175.519 174.900 0.499 0.000 1.027 30 G CA 0.629 45.968 45.100 0.398 0.000 0.619 30 G HN 0.673 nan 8.290 nan 0.000 0.513 31 W N 0.320 121.712 121.300 0.154 0.000 1.868 31 W HA 0.462 5.122 4.660 0.000 0.000 0.203 31 W C 1.631 178.200 176.519 0.084 0.000 0.857 31 W CA 1.187 58.598 57.345 0.111 0.000 0.992 31 W CB 0.166 29.676 29.460 0.084 0.000 0.847 31 W HN 1.172 nan 8.180 nan 0.000 0.579 32 G N 1.077 110.030 108.800 0.254 0.000 2.625 32 G HA2 0.115 4.075 3.960 0.000 0.000 0.311 32 G HA3 0.115 4.075 3.960 0.000 0.000 0.311 32 G C 0.995 175.896 174.900 0.000 0.000 1.324 32 G CA 1.508 46.671 45.100 0.105 0.000 0.918 32 G HN 1.312 nan 8.290 nan 0.000 0.556 33 G N -2.049 106.732 108.800 -0.031 0.000 3.246 33 G HA2 0.105 4.065 3.960 0.000 0.000 0.196 33 G HA3 0.105 4.065 3.960 0.000 0.000 0.196 33 G C 0.175 175.101 174.900 0.043 0.000 2.019 33 G CA 0.949 46.063 45.100 0.025 0.000 1.385 33 G HN 1.272 nan 8.290 nan 0.000 0.484 34 K N -0.401 119.933 120.400 -0.110 0.000 2.533 34 K HA 0.593 4.913 4.320 0.000 0.000 0.284 34 K C 0.089 176.695 176.600 0.010 0.000 1.025 34 K CA -0.164 56.151 56.287 0.047 0.000 0.900 34 K CB 2.390 34.922 32.500 0.053 0.000 1.519 34 K HN 1.902 nan 8.250 nan 0.000 0.432 35 G N 0.044 108.930 108.800 0.143 0.000 2.610 35 G HA2 -0.166 3.794 3.960 0.000 0.000 0.304 35 G HA3 -0.166 3.794 3.960 0.000 0.000 0.304 35 G C -1.123 173.897 174.900 0.201 0.000 1.309 35 G CA -0.858 44.319 45.100 0.127 0.000 0.906 35 G HN 0.433 nan 8.290 nan 0.000 0.521 36 T N 3.066 117.689 114.554 0.115 0.000 2.758 36 T HA 0.595 4.946 4.350 0.000 0.000 0.285 36 T C -2.377 172.350 174.700 0.045 0.000 0.981 36 T CA -0.624 61.496 62.100 0.033 0.000 0.965 36 T CB 1.698 70.554 68.868 -0.020 0.000 0.927 36 T HN 0.497 nan 8.240 nan 0.000 0.448 37 P HA 0.038 nan 4.420 nan 0.000 0.258 37 P C 0.807 178.040 177.300 -0.112 0.000 1.172 37 P CA -0.190 62.917 63.100 0.011 0.000 0.762 37 P CB 0.529 32.148 31.700 -0.135 0.000 0.764 38 K N 2.166 122.432 120.400 -0.223 0.000 2.209 38 K HA -0.073 4.247 4.320 0.000 0.000 0.204 38 K C 0.769 177.126 176.600 -0.405 0.000 1.048 38 K CA 1.505 57.525 56.287 -0.446 0.000 0.940 38 K CB -0.471 31.424 32.500 -1.009 0.000 0.729 38 K HN 0.663 nan 8.250 nan 0.000 0.451 39 D N -3.434 116.803 120.400 -0.272 0.000 2.865 39 D HA 0.191 4.831 4.640 0.000 0.000 0.343 39 D C 0.625 176.892 176.300 -0.055 0.000 1.372 39 D CA 0.028 53.939 54.000 -0.149 0.000 0.862 39 D CB 0.073 40.782 40.800 -0.152 0.000 1.425 39 D HN -0.166 nan 8.370 nan 0.000 0.501 40 A N 0.008 122.820 122.820 -0.013 0.000 1.883 40 A HA -0.134 4.186 4.320 0.000 0.000 0.217 40 A C 2.021 179.634 177.584 0.048 0.000 1.186 40 A CA 3.023 55.069 52.037 0.016 0.000 0.624 40 A CB -1.449 17.572 19.000 0.034 0.000 0.822 40 A HN 0.630 nan 8.150 nan 0.000 0.444 41 T N -0.464 114.119 114.554 0.048 0.000 2.720 41 T HA -0.150 4.200 4.350 0.000 0.000 0.268 41 T C 1.710 176.475 174.700 0.108 0.000 1.037 41 T CA 1.735 63.873 62.100 0.063 0.000 1.144 41 T CB -0.405 68.320 68.868 -0.240 0.000 0.864 41 T HN 0.560 nan 8.240 nan 0.000 0.444 42 D N 0.550 121.001 120.400 0.086 0.000 2.178 42 D HA -0.012 4.628 4.640 0.000 0.000 0.202 42 D C 2.381 178.772 176.300 0.151 0.000 0.974 42 D CA 0.813 54.916 54.000 0.173 0.000 0.841 42 D CB -0.040 40.817 40.800 0.096 0.000 0.953 42 D HN 0.230 nan 8.370 nan 0.000 0.478 43 R N -0.488 120.050 120.500 0.064 0.000 2.096 43 R HA -0.083 4.257 4.340 0.000 0.000 0.235 43 R C 2.517 178.862 176.300 0.074 0.000 1.127 43 R CA 1.170 57.291 56.100 0.034 0.000 0.968 43 R CB -0.509 29.781 30.300 -0.018 0.000 0.861 43 R HN 0.310 nan 8.270 nan 0.000 0.440 44 c N -0.230 118.406 118.600 0.060 0.000 2.413 44 c HA -0.171 4.399 4.570 0.000 0.000 0.276 44 c C 2.919 177.010 174.090 0.001 0.000 1.236 44 c CA 0.313 56.623 56.329 -0.031 0.000 1.735 44 c CB -0.965 41.463 42.510 -0.137 0.000 2.031 44 c HN 0.614 nan 8.230 nan 0.000 0.474 45 c N -0.053 118.634 118.600 0.146 0.000 2.425 45 c HA -0.117 4.453 4.570 0.000 0.000 0.277 45 c C 2.428 176.614 174.090 0.158 0.000 1.280 45 c CA 0.931 57.391 56.329 0.219 0.000 1.744 45 c CB -1.676 41.056 42.510 0.371 0.000 1.989 45 c HN 0.674 nan 8.230 nan 0.000 0.491 46 F N 1.765 121.665 119.950 -0.084 0.000 2.069 46 F HA -0.162 4.366 4.527 0.000 0.000 0.298 46 F C 2.251 177.920 175.800 -0.218 0.000 1.113 46 F CA 1.899 59.671 58.000 -0.380 0.000 1.214 46 F CB -0.553 38.069 39.000 -0.629 0.000 0.978 46 F HN 0.030 nan 8.300 nan 0.000 0.474 47 V N 0.419 120.286 119.914 -0.079 0.000 2.295 47 V HA -0.351 3.769 4.120 0.000 0.000 0.246 47 V C 2.584 178.542 176.094 -0.225 0.000 1.049 47 V CA 2.366 64.574 62.300 -0.154 0.000 1.024 47 V CB -1.112 30.686 31.823 -0.042 0.000 0.648 47 V HN 0.530 nan 8.190 nan 0.000 0.447 48 H N 0.041 118.951 119.070 -0.267 0.000 2.352 48 H HA -0.196 4.360 4.556 0.000 0.000 0.299 48 H C 2.114 177.166 175.328 -0.459 0.000 1.097 48 H CA 2.065 57.891 56.048 -0.372 0.000 1.311 48 H CB 0.064 29.613 29.762 -0.355 0.000 1.377 48 H HN 0.421 nan 8.280 nan 0.000 0.504 49 D N -0.178 120.013 120.400 -0.348 0.000 2.117 49 D HA -0.118 4.522 4.640 0.000 0.000 0.198 49 D C 2.528 178.630 176.300 -0.330 0.000 0.982 49 D CA 0.922 54.733 54.000 -0.315 0.000 0.828 49 D CB -0.652 40.075 40.800 -0.122 0.000 0.967 49 D HN 0.351 nan 8.370 nan 0.000 0.464 50 c N 0.026 118.369 118.600 -0.428 0.000 2.429 50 c HA -0.127 4.443 4.570 0.000 0.000 0.277 50 c C 3.005 176.953 174.090 -0.237 0.000 1.262 50 c CA 0.032 56.145 56.329 -0.361 0.000 1.733 50 c CB -0.934 41.313 42.510 -0.439 0.000 2.010 50 c HN 0.480 nan 8.230 nan 0.000 0.483 51 c N -0.060 118.381 118.600 -0.266 0.000 2.413 51 c HA -0.158 4.412 4.570 0.000 0.000 0.278 51 c C 2.621 176.664 174.090 -0.079 0.000 1.224 51 c CA 1.128 57.343 56.329 -0.189 0.000 1.732 51 c CB -1.517 40.840 42.510 -0.256 0.000 2.050 51 c HN 0.653 nan 8.230 nan 0.000 0.463 52 Y N 1.320 121.409 120.300 -0.353 0.000 2.241 52 Y HA -0.044 4.506 4.550 0.000 0.000 0.286 52 Y C 2.673 178.456 175.900 -0.195 0.000 1.166 52 Y CA 1.353 59.282 58.100 -0.285 0.000 1.203 52 Y CB -1.538 36.738 38.460 -0.307 0.000 0.977 52 Y HN 0.469 nan 8.280 nan 0.000 0.529 53 G N -0.181 108.604 108.800 -0.026 0.000 2.448 53 G HA2 -0.261 3.699 3.960 0.000 0.000 0.219 53 G HA3 -0.261 3.699 3.960 0.000 0.000 0.219 53 G C 1.534 176.398 174.900 -0.060 0.000 1.127 53 G CA 0.843 45.909 45.100 -0.057 0.000 0.766 53 G HN 0.323 nan 8.290 nan 0.000 0.552 54 N N 0.225 118.885 118.700 -0.066 0.000 2.571 54 N HA 0.040 4.780 4.740 0.000 0.000 0.189 54 N C 0.629 176.100 175.510 -0.063 0.000 1.154 54 N CA 0.399 53.411 53.050 -0.063 0.000 0.907 54 N CB 0.148 38.596 38.487 -0.066 0.000 0.977 54 N HN 0.306 nan 8.380 nan 0.000 0.449 55 L N 1.681 122.861 121.223 -0.072 0.000 2.892 55 L HA 0.339 4.679 4.340 0.000 0.000 0.251 55 L C -2.120 174.698 176.870 -0.086 0.000 1.339 55 L CA -1.494 53.294 54.840 -0.087 0.000 0.900 55 L CB 0.801 42.787 42.059 -0.122 0.000 1.246 55 L HN -0.190 nan 8.230 nan 0.000 0.524 68 P HA -0.156 nan 4.420 nan 0.000 0.216 68 P C 1.244 178.426 177.300 -0.195 0.000 1.153 68 P CA 1.515 64.314 63.100 -0.502 0.000 0.858 68 P CB 0.508 31.369 31.700 -1.399 0.000 0.789 69 K N -0.635 119.707 120.400 -0.096 0.000 2.097 69 K HA -0.059 4.261 4.320 0.000 0.000 0.205 69 K C 2.102 178.717 176.600 0.025 0.000 1.050 69 K CA 1.898 58.204 56.287 0.032 0.000 0.938 69 K CB -0.316 32.211 32.500 0.045 0.000 0.718 69 K HN 0.261 nan 8.250 nan 0.000 0.442 70 S N -0.528 115.166 115.700 -0.011 0.000 2.549 70 S HA 0.022 4.492 4.470 0.000 0.000 0.225 70 S C 0.327 174.919 174.600 -0.013 0.000 1.039 70 S CA -0.454 57.743 58.200 -0.005 0.000 0.942 70 S CB 0.228 63.424 63.200 -0.006 0.000 0.881 70 S HN 0.040 nan 8.310 nan 0.000 0.503 71 D N 2.647 123.035 120.400 -0.020 0.000 2.343 71 D HA 0.227 4.867 4.640 0.000 0.000 0.255 71 D C -0.282 176.024 176.300 0.009 0.000 1.187 71 D CA -0.019 53.978 54.000 -0.005 0.000 0.875 71 D CB 0.703 41.499 40.800 -0.007 0.000 1.136 71 D HN 0.281 nan 8.370 nan 0.000 0.469 72 R N 2.949 123.442 120.500 -0.011 0.000 2.410 72 R HA 0.353 4.693 4.340 0.000 0.000 0.288 72 R C -0.442 175.870 176.300 0.021 0.000 1.051 72 R CA -0.621 55.435 56.100 -0.073 0.000 1.021 72 R CB 0.969 31.225 30.300 -0.074 0.000 1.032 72 R HN 0.475 nan 8.270 nan 0.000 0.481 73 Y N -1.233 119.106 120.300 0.064 0.000 2.633 73 Y HA 0.601 5.151 4.550 0.000 0.000 0.339 73 Y C -0.839 175.121 175.900 0.100 0.000 1.045 73 Y CA -1.521 56.623 58.100 0.072 0.000 1.098 73 Y CB 1.107 39.614 38.460 0.079 0.000 1.296 73 Y HN 0.089 nan 8.280 nan 0.000 0.494 74 K N 1.575 122.201 120.400 0.378 0.000 2.270 74 K HA 0.414 4.734 4.320 0.000 0.000 0.255 74 K C -1.718 175.093 176.600 0.351 0.000 0.936 74 K CA -0.649 55.779 56.287 0.235 0.000 0.809 74 K CB 2.233 34.795 32.500 0.102 0.000 1.131 74 K HN 0.948 nan 8.250 nan 0.000 0.427 75 Y N -0.736 119.677 120.300 0.189 0.000 2.597 75 Y HA 0.588 5.138 4.550 0.000 0.000 0.340 75 Y C -1.045 174.912 175.900 0.095 0.000 1.097 75 Y CA -1.249 56.938 58.100 0.145 0.000 1.037 75 Y CB 1.453 40.031 38.460 0.197 0.000 1.305 75 Y HN 0.531 nan 8.280 nan 0.000 0.463 76 K N 1.586 122.123 120.400 0.228 0.000 2.433 76 K HA 0.728 5.048 4.320 0.000 0.000 0.252 76 K C -1.362 175.360 176.600 0.203 0.000 1.015 76 K CA -1.305 55.050 56.287 0.113 0.000 0.860 76 K CB 2.522 35.057 32.500 0.057 0.000 1.359 76 K HN 0.810 nan 8.250 nan 0.000 0.452 77 R N 1.262 121.840 120.500 0.131 0.000 2.310 77 R HA 0.302 4.642 4.340 0.000 0.000 0.324 77 R C -0.886 175.458 176.300 0.072 0.000 0.955 77 R CA -0.937 55.236 56.100 0.122 0.000 0.830 77 R CB 1.706 32.077 30.300 0.118 0.000 1.154 77 R HN 0.324 nan 8.270 nan 0.000 0.458 78 V N 4.871 124.822 119.914 0.061 0.000 2.299 78 V HA 0.080 4.200 4.120 0.000 0.000 0.255 78 V C 0.828 176.942 176.094 0.034 0.000 1.100 78 V CA -0.066 62.258 62.300 0.041 0.000 0.938 78 V CB -0.873 30.971 31.823 0.035 0.000 1.139 78 V HN 0.961 nan 8.190 nan 0.000 0.490 79 N N 3.262 121.981 118.700 0.031 0.000 1.347 79 N HA -0.237 4.503 4.740 0.000 0.000 0.148 79 N C 1.303 176.834 175.510 0.034 0.000 0.780 79 N CA 1.103 54.169 53.050 0.027 0.000 1.015 79 N CB -1.121 37.378 38.487 0.021 0.000 1.262 79 N HN 0.703 nan 8.380 nan 0.000 0.496 80 G N -0.035 108.784 108.800 0.032 0.000 3.126 80 G HA2 0.580 4.540 3.960 0.000 0.000 0.224 80 G HA3 0.580 4.540 3.960 0.000 0.000 0.224 80 G C 0.030 174.955 174.900 0.041 0.000 1.142 80 G CA 0.683 45.806 45.100 0.038 0.000 0.759 80 G HN 0.759 nan 8.290 nan 0.000 0.550 81 A N 0.307 123.149 122.820 0.037 0.000 2.407 81 A HA 0.592 4.913 4.320 0.000 0.000 0.248 81 A C -0.404 177.213 177.584 0.055 0.000 1.082 81 A CA -0.106 51.952 52.037 0.034 0.000 0.785 81 A CB 0.437 19.452 19.000 0.025 0.000 1.020 81 A HN 0.143 nan 8.150 nan 0.000 0.489 82 I N 1.669 122.260 120.570 0.034 0.000 2.331 82 I HA 0.360 4.530 4.170 0.000 0.000 0.292 82 I C -0.314 175.827 176.117 0.039 0.000 0.998 82 I CA 0.262 61.586 61.300 0.041 0.000 1.267 82 I CB 1.624 39.584 38.000 -0.068 0.000 1.386 82 I HN 0.247 nan 8.210 nan 0.000 0.476 83 V N 5.772 125.748 119.914 0.103 0.000 2.483 83 V HA 0.290 4.410 4.120 0.000 0.000 0.297 83 V C -0.533 175.632 176.094 0.119 0.000 1.027 83 V CA -0.718 61.628 62.300 0.077 0.000 0.855 83 V CB 1.660 33.526 31.823 0.072 0.000 0.995 83 V HN 0.783 nan 8.190 nan 0.000 0.424 84 c N 4.495 123.125 118.600 0.051 0.000 2.499 84 c HA 0.362 4.933 4.570 0.000 0.000 0.386 84 c C 0.833 174.962 174.090 0.064 0.000 1.293 84 c CA -0.619 55.742 56.329 0.054 0.000 1.884 84 c CB -0.706 41.764 42.510 -0.067 0.000 2.509 84 c HN 0.838 nan 8.230 nan 0.000 0.566 85 E N 1.689 121.953 120.200 0.106 0.000 2.349 85 E HA 0.194 4.544 4.350 0.000 0.000 0.265 85 E C 0.134 176.766 176.600 0.054 0.000 1.064 85 E CA -0.368 56.077 56.400 0.075 0.000 0.886 85 E CB 0.936 30.686 29.700 0.084 0.000 1.036 85 E HN 0.554 nan 8.360 nan 0.000 0.413 89 T N -0.992 113.572 114.554 0.017 0.000 2.766 89 T HA 0.423 4.774 4.350 0.000 0.000 0.295 89 T C 1.957 176.653 174.700 -0.007 0.000 1.024 89 T CA 1.105 63.207 62.100 0.003 0.000 1.018 89 T CB 1.301 70.170 68.868 0.002 0.000 1.002 89 T HN 1.623 nan 8.240 nan 0.000 0.532 90 S N -0.151 115.539 115.700 -0.017 0.000 2.368 90 S HA -0.146 4.324 4.470 0.000 0.000 0.225 90 S C 2.191 176.767 174.600 -0.040 0.000 1.030 90 S CA 1.057 59.240 58.200 -0.028 0.000 0.999 90 S CB -1.353 61.830 63.200 -0.029 0.000 0.844 90 S HN 0.803 nan 8.310 nan 0.000 0.459 91 c N 1.742 120.318 118.600 -0.039 0.000 2.413 91 c HA -0.015 4.555 4.570 0.000 0.000 0.277 91 c C 2.879 176.939 174.090 -0.051 0.000 1.228 91 c CA 1.234 57.530 56.329 -0.055 0.000 1.731 91 c CB -1.472 41.006 42.510 -0.054 0.000 2.042 91 c HN 0.703 nan 8.230 nan 0.000 0.468 92 E N 0.728 120.921 120.200 -0.012 0.000 2.097 92 E HA -0.202 4.148 4.350 0.000 0.000 0.196 92 E C 1.863 178.439 176.600 -0.040 0.000 1.000 92 E CA 1.442 57.861 56.400 0.032 0.000 0.804 92 E CB -0.123 29.623 29.700 0.077 0.000 0.740 92 E HN 0.621 nan 8.360 nan 0.000 0.454 93 N N 0.326 118.994 118.700 -0.053 0.000 2.142 93 N HA -0.110 4.630 4.740 0.000 0.000 0.186 93 N C 1.640 177.071 175.510 -0.131 0.000 1.023 93 N CA 0.994 53.991 53.050 -0.088 0.000 0.852 93 N CB -0.170 38.284 38.487 -0.054 0.000 0.998 93 N HN 0.144 nan 8.380 nan 0.000 0.424 94 R N 0.369 120.803 120.500 -0.110 0.000 2.193 94 R HA 0.204 4.544 4.340 0.000 0.000 0.213 94 R C 2.156 178.372 176.300 -0.141 0.000 1.055 94 R CA 0.361 56.393 56.100 -0.114 0.000 0.995 94 R CB -0.055 30.190 30.300 -0.090 0.000 0.893 94 R HN 0.220 nan 8.270 nan 0.000 0.459 95 I N -0.110 120.362 120.570 -0.164 0.000 2.233 95 I HA -0.325 3.845 4.170 0.000 0.000 0.243 95 I C 2.621 178.580 176.117 -0.263 0.000 1.093 95 I CA 0.868 62.064 61.300 -0.173 0.000 1.380 95 I CB -0.348 37.584 38.000 -0.114 0.000 1.067 95 I HN 0.294 nan 8.210 nan 0.000 0.413 96 c N 1.328 119.594 118.600 -0.556 0.000 2.413 96 c HA -0.173 4.397 4.570 0.000 0.000 0.276 96 c C 2.823 176.664 174.090 -0.415 0.000 1.236 96 c CA 1.217 56.995 56.329 -0.918 0.000 1.735 96 c CB -0.953 40.961 42.510 -0.993 0.000 2.031 96 c HN 0.442 nan 8.230 nan 0.000 0.474 97 E N -0.165 119.876 120.200 -0.264 0.000 2.160 97 E HA -0.176 4.174 4.350 0.000 0.000 0.195 97 E C 2.258 178.781 176.600 -0.128 0.000 0.991 97 E CA 1.471 57.771 56.400 -0.166 0.000 0.810 97 E CB -0.710 28.916 29.700 -0.124 0.000 0.742 97 E HN 0.771 nan 8.360 nan 0.000 0.466 98 c N 1.044 119.578 118.600 -0.111 0.000 2.453 98 c HA -0.104 4.466 4.570 0.000 0.000 0.277 98 c C 2.244 176.332 174.090 -0.004 0.000 1.262 98 c CA 0.581 56.868 56.329 -0.070 0.000 1.718 98 c CB -0.669 41.821 42.510 -0.033 0.000 2.031 98 c HN 0.389 nan 8.230 nan 0.000 0.480 99 D N 0.556 120.945 120.400 -0.019 0.000 2.144 99 D HA -0.117 4.523 4.640 0.000 0.000 0.200 99 D C 2.141 178.457 176.300 0.027 0.000 0.978 99 D CA 0.954 54.935 54.000 -0.033 0.000 0.833 99 D CB -0.488 40.327 40.800 0.026 0.000 0.961 99 D HN 0.521 nan 8.370 nan 0.000 0.470 100 K N 0.839 121.191 120.400 -0.079 0.000 2.032 100 K HA -0.154 4.166 4.320 0.000 0.000 0.209 100 K C 1.999 178.541 176.600 -0.097 0.000 1.048 100 K CA 1.449 57.669 56.287 -0.111 0.000 0.927 100 K CB -0.073 32.339 32.500 -0.147 0.000 0.712 100 K HN 0.028 nan 8.250 nan 0.000 0.441 101 A N 1.052 123.815 122.820 -0.094 0.000 1.908 101 A HA -0.131 4.189 4.320 0.000 0.000 0.218 101 A C 2.355 179.836 177.584 -0.173 0.000 1.181 101 A CA 2.014 53.986 52.037 -0.108 0.000 0.627 101 A CB -0.890 18.055 19.000 -0.091 0.000 0.818 101 A HN 0.523 nan 8.150 nan 0.000 0.445 102 A N -0.285 122.414 122.820 -0.202 0.000 1.933 102 A HA 0.163 4.483 4.320 0.000 0.000 0.218 102 A C 2.491 179.653 177.584 -0.704 0.000 1.175 102 A CA 2.113 53.853 52.037 -0.494 0.000 0.628 102 A CB -0.953 17.736 19.000 -0.519 0.000 0.814 102 A HN 1.031 nan 8.150 nan 0.000 0.444 103 A N -0.004 122.623 122.820 -0.322 0.000 1.855 103 A HA -0.061 4.260 4.320 0.000 0.000 0.215 103 A C 2.119 179.622 177.584 -0.134 0.000 1.191 103 A CA 1.471 53.387 52.037 -0.202 0.000 0.613 103 A CB -0.632 18.323 19.000 -0.076 0.000 0.829 103 A HN 0.469 nan 8.150 nan 0.000 0.442 104 I N -0.803 119.695 120.570 -0.120 0.000 2.208 104 I HA -0.339 3.831 4.170 0.000 0.000 0.245 104 I C 2.710 178.785 176.117 -0.070 0.000 1.097 104 I CA 1.359 62.616 61.300 -0.072 0.000 1.363 104 I CB -0.409 37.550 38.000 -0.068 0.000 1.051 104 I HN 0.558 nan 8.210 nan 0.000 0.413 105 c N 0.711 119.225 118.600 -0.145 0.000 2.413 105 c HA -0.228 4.342 4.570 0.000 0.000 0.276 105 c C 2.802 176.885 174.090 -0.011 0.000 1.236 105 c CA 0.757 57.014 56.329 -0.121 0.000 1.735 105 c CB -1.070 41.304 42.510 -0.226 0.000 2.031 105 c HN 0.428 nan 8.230 nan 0.000 0.474 106 F N 1.446 121.321 119.950 -0.125 0.000 2.095 106 F HA -0.064 4.463 4.527 0.000 0.000 0.298 106 F C 2.524 178.295 175.800 -0.048 0.000 1.104 106 F CA 1.999 59.909 58.000 -0.149 0.000 1.232 106 F CB -1.419 37.358 39.000 -0.371 0.000 0.987 106 F HN 0.206 nan 8.300 nan 0.000 0.475 107 R N 0.804 121.395 120.500 0.152 0.000 2.105 107 R HA -0.195 4.146 4.340 0.000 0.000 0.239 107 R C 1.993 178.337 176.300 0.073 0.000 1.135 107 R CA 1.650 57.803 56.100 0.089 0.000 0.967 107 R CB -0.804 29.524 30.300 0.047 0.000 0.861 107 R HN 0.404 nan 8.270 nan 0.000 0.442 108 Q N -0.740 119.096 119.800 0.061 0.000 2.435 108 Q HA 0.049 4.389 4.340 0.000 0.000 0.207 108 Q C 0.165 176.203 176.000 0.063 0.000 0.956 108 Q CA 0.868 56.699 55.803 0.047 0.000 0.917 108 Q CB 0.319 29.070 28.738 0.022 0.000 0.997 108 Q HN 0.422 nan 8.270 nan 0.000 0.497 109 N N -0.629 118.130 118.700 0.098 0.000 2.194 109 N HA 0.082 4.823 4.740 0.000 0.000 0.231 109 N C 0.834 176.428 175.510 0.141 0.000 1.247 109 N CA -0.011 53.104 53.050 0.108 0.000 0.884 109 N CB 0.618 39.172 38.487 0.113 0.000 1.146 109 N HN 0.232 nan 8.380 nan 0.000 0.516 110 L N 1.526 122.830 121.223 0.135 0.000 2.189 110 L HA -0.206 4.134 4.340 0.000 0.000 0.214 110 L C 2.005 178.950 176.870 0.125 0.000 1.097 110 L CA 1.487 56.407 54.840 0.133 0.000 0.764 110 L CB -0.342 41.761 42.059 0.074 0.000 0.900 110 L HN 0.379 nan 8.230 nan 0.000 0.436 111 N N -1.613 117.146 118.700 0.098 0.000 2.453 111 N HA -0.163 4.577 4.740 0.000 0.000 0.183 111 N C 1.104 176.679 175.510 0.107 0.000 1.041 111 N CA 1.343 54.444 53.050 0.085 0.000 0.900 111 N CB -0.133 38.391 38.487 0.062 0.000 0.961 111 N HN 0.297 nan 8.380 nan 0.000 0.443 112 T N -4.646 109.990 114.554 0.136 0.000 3.084 112 T HA 0.055 4.405 4.350 0.000 0.000 0.270 112 T C -0.013 174.811 174.700 0.207 0.000 1.008 112 T CA -0.753 61.433 62.100 0.144 0.000 0.900 112 T CB -0.652 68.282 68.868 0.109 0.000 1.084 112 T HN 0.264 nan 8.240 nan 0.000 0.538 113 Y N 2.982 123.341 120.300 0.099 0.000 2.717 113 Y HA 0.409 4.959 4.550 0.000 0.000 0.330 113 Y C 0.203 176.223 175.900 0.199 0.000 1.217 113 Y CA -0.267 57.913 58.100 0.133 0.000 1.506 113 Y CB 0.405 38.879 38.460 0.024 0.000 1.268 113 Y HN 0.235 nan 8.280 nan 0.000 0.561 114 S N 5.636 121.384 115.700 0.079 0.000 2.561 114 S HA 0.331 4.801 4.470 0.000 0.000 0.303 114 S C 0.394 174.944 174.600 -0.083 0.000 1.110 114 S CA -0.893 57.363 58.200 0.093 0.000 1.034 114 S CB 1.110 64.380 63.200 0.117 0.000 1.010 114 S HN 0.873 nan 8.310 nan 0.000 0.482 115 K N 2.683 123.103 120.400 0.034 0.000 2.362 115 K HA -0.049 4.271 4.320 0.000 0.000 0.200 115 K C 1.685 178.194 176.600 -0.153 0.000 1.046 115 K CA 0.900 57.194 56.287 0.012 0.000 0.952 115 K CB -0.015 32.532 32.500 0.078 0.000 0.753 115 K HN 0.703 nan 8.250 nan 0.000 0.466 116 K N -0.588 119.643 120.400 -0.283 0.000 2.555 116 K HA -0.096 4.224 4.320 0.000 0.000 0.193 116 K C 0.516 176.807 176.600 -0.514 0.000 1.032 116 K CA 1.016 57.073 56.287 -0.383 0.000 1.004 116 K CB 0.075 32.292 32.500 -0.471 0.000 0.804 116 K HN 0.080 nan 8.250 nan 0.000 0.496 117 Y N 0.972 121.017 120.300 -0.424 0.000 2.458 117 Y HA 0.338 4.888 4.550 0.000 0.000 0.256 117 Y C 0.597 176.108 175.900 -0.649 0.000 1.159 117 Y CA -0.593 57.097 58.100 -0.683 0.000 1.261 117 Y CB 0.173 37.883 38.460 -1.250 0.000 1.119 117 Y HN -0.044 nan 8.280 nan 0.000 0.524 118 M N 0.671 120.096 119.600 -0.292 0.000 2.233 118 M HA 0.097 4.577 4.480 0.000 0.000 0.350 118 M C 0.556 176.847 176.300 -0.016 0.000 1.176 118 M CA 0.285 55.520 55.300 -0.108 0.000 1.150 118 M CB 0.540 33.130 32.600 -0.016 0.000 1.530 118 M HN 0.204 nan 8.290 nan 0.000 0.459 119 L N 1.686 122.927 121.223 0.029 0.000 3.843 119 L HA -0.284 4.056 4.340 0.000 0.000 0.411 119 L C -0.388 176.518 176.870 0.059 0.000 1.205 119 L CA 0.025 54.883 54.840 0.031 0.000 0.945 119 L CB -2.225 39.837 42.059 0.003 0.000 1.929 119 L HN 0.645 nan 8.230 nan 0.000 0.934 120 Y N 3.844 124.112 120.300 -0.054 0.000 2.717 120 Y HA 0.153 4.703 4.550 0.000 0.000 0.330 120 Y C -1.047 174.846 175.900 -0.012 0.000 1.217 120 Y CA -1.569 56.510 58.100 -0.036 0.000 1.506 120 Y CB 0.485 38.930 38.460 -0.025 0.000 1.268 120 Y HN 0.022 nan 8.280 nan 0.000 0.561 121 P HA 0.019 nan 4.420 nan 0.000 0.280 121 P C -0.198 176.982 177.300 -0.199 0.000 1.244 121 P CA -0.325 62.660 63.100 -0.192 0.000 0.784 121 P CB 0.961 32.656 31.700 -0.009 0.000 0.913 125 L N 1.622 122.316 121.223 -0.882 0.000 2.688 125 L HA 0.298 4.638 4.340 0.000 0.000 0.234 125 L C -0.442 176.338 176.870 -0.150 0.000 1.192 125 L CA 0.142 54.534 54.840 -0.747 0.000 0.984 125 L CB -0.049 41.423 42.059 -0.978 0.000 1.232 125 L HN 0.332 nan 8.230 nan 0.000 0.465 126 c N 1.066 119.619 118.600 -0.077 0.000 2.521 126 c HA 0.335 4.905 4.570 0.000 0.000 0.291 126 c C 0.246 174.348 174.090 0.019 0.000 1.074 126 c CA -1.100 55.249 56.329 0.034 0.000 1.495 126 c CB -0.025 42.511 42.510 0.043 0.000 1.862 126 c HN 0.321 nan 8.230 nan 0.000 0.418 127 K N 1.736 122.149 120.400 0.022 0.000 2.207 127 K HA 0.794 5.114 4.320 0.000 0.000 0.255 127 K C 0.162 176.791 176.600 0.047 0.000 0.941 127 K CA -0.166 56.140 56.287 0.032 0.000 0.825 127 K CB 1.775 34.286 32.500 0.019 0.000 1.119 127 K HN 0.893 nan 8.250 nan 0.000 0.430 128 G N 1.432 110.266 108.800 0.057 0.000 2.788 128 G HA2 -0.138 3.822 3.960 0.000 0.000 0.686 128 G HA3 -0.138 3.822 3.960 0.000 0.000 0.686 128 G C -1.142 173.815 174.900 0.095 0.000 1.147 128 G CA -0.917 44.221 45.100 0.062 0.000 0.755 128 G HN 0.457 nan 8.290 nan 0.000 0.634 129 E N -0.182 120.073 120.200 0.093 0.000 2.277 129 E HA 0.671 5.021 4.350 0.000 0.000 0.274 129 E C -0.218 176.452 176.600 0.116 0.000 1.022 129 E CA -0.592 55.886 56.400 0.129 0.000 0.853 129 E CB 1.836 31.599 29.700 0.106 0.000 1.086 129 E HN 0.583 nan 8.360 nan 0.000 0.397 130 L N 2.858 124.185 121.223 0.174 0.000 2.438 130 L HA 0.369 4.709 4.340 0.000 0.000 0.270 130 L C -0.089 176.935 176.870 0.257 0.000 0.972 130 L CA -0.560 54.346 54.840 0.110 0.000 0.831 130 L CB 1.467 43.459 42.059 -0.111 0.000 1.273 130 L HN 0.331 nan 8.230 nan 0.000 0.405 133 c N 0.000 118.676 118.600 0.127 0.000 2.653 133 c HA 0.000 4.570 4.570 0.000 0.000 0.325 133 c CA 0.000 56.354 56.329 0.041 0.000 1.963 133 c CB 0.000 42.436 42.510 -0.124 0.000 2.134 133 c HN 0.000 nan 8.230 nan 0.000 0.568