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 5hoh_1_D DATA FIRST_RESID 1 DATA SEQUENCE ACDYTcGSAC YSSSDVSTAQ AAGYKLHEDG ETVGSNSYPH KYNNYEGFDF DATA SEQUENCE SVSSPYYEWP ILSSGDVYSG GSPGADRVVF NENNQLAGVI THAGASGNNF 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 0.000 177.576 177.584 -0.014 0.000 1.274 1 A CA 0.000 52.030 52.037 -0.012 0.000 0.836 1 A CB 0.000 18.997 19.000 -0.005 0.000 0.831 2 C N 2.453 121.741 119.300 -0.020 0.000 2.307 2 C HA 0.169 4.628 4.460 -0.000 0.000 0.386 2 C C 0.610 175.569 174.990 -0.051 0.000 0.691 2 C CA -0.090 58.917 59.018 -0.019 0.000 0.872 2 C CB -1.173 26.550 27.740 -0.028 0.000 1.266 2 C HN 0.854 nan 8.230 nan 0.000 0.694 3 D N 0.817 121.183 120.400 -0.056 0.000 2.117 3 D HA -0.034 4.606 4.640 -0.000 0.000 0.197 3 D C -0.005 176.000 176.300 -0.492 0.000 0.987 3 D CA 1.845 55.693 54.000 -0.253 0.000 0.829 3 D CB 0.189 40.875 40.800 -0.190 0.000 0.961 3 D HN 0.659 nan 8.370 nan 0.000 0.460 4 Y N -0.643 119.696 120.300 0.065 0.000 2.406 4 Y HA 0.313 4.862 4.550 -0.000 0.000 0.340 4 Y C -0.193 175.754 175.900 0.078 0.000 0.975 4 Y CA -0.751 57.396 58.100 0.078 0.000 1.056 4 Y CB 2.308 40.837 38.460 0.114 0.000 1.210 4 Y HN -0.418 nan 8.280 nan 0.000 0.448 5 T N 2.809 117.464 114.554 0.168 0.000 2.809 5 T HA 0.330 4.680 4.350 -0.000 0.000 0.296 5 T C -0.925 173.835 174.700 0.099 0.000 1.015 5 T CA -0.444 61.704 62.100 0.080 0.000 0.954 5 T CB -0.079 68.803 68.868 0.024 0.000 0.950 5 T HN 0.651 nan 8.240 nan 0.000 0.450 6 c N 4.129 122.786 118.600 0.095 0.000 2.206 6 c HA 0.723 5.293 4.570 -0.000 0.000 0.324 6 c C 1.772 175.895 174.090 0.056 0.000 1.120 6 c CA -0.114 56.283 56.329 0.112 0.000 1.546 6 c CB -1.003 41.633 42.510 0.209 0.000 2.023 6 c HN 1.255 nan 8.230 nan 0.000 0.448 7 G N 4.175 113.005 108.800 0.051 0.000 2.815 7 G HA2 -0.369 3.591 3.960 -0.000 0.000 0.326 7 G HA3 -0.369 3.591 3.960 -0.000 0.000 0.326 7 G C 1.243 176.146 174.900 0.006 0.000 1.191 7 G CA 1.134 46.254 45.100 0.034 0.000 0.965 7 G HN 1.167 nan 8.290 nan 0.000 0.564 8 S N 0.485 116.178 115.700 -0.011 0.000 2.512 8 S HA 0.686 5.156 4.470 -0.000 0.000 0.216 8 S C 1.138 175.686 174.600 -0.087 0.000 1.006 8 S CA 1.266 59.445 58.200 -0.036 0.000 0.915 8 S CB 0.459 63.645 63.200 -0.024 0.000 0.824 8 S HN 2.046 nan 8.310 nan 0.000 0.497 9 A N 1.337 124.080 122.820 -0.128 0.000 2.409 9 A HA 0.537 4.857 4.320 -0.000 0.000 0.262 9 A C 0.082 177.413 177.584 -0.422 0.000 1.113 9 A CA -0.440 51.408 52.037 -0.315 0.000 0.790 9 A CB -0.080 18.682 19.000 -0.395 0.000 1.046 9 A HN 0.610 nan 8.150 nan 0.000 0.496 10 C N 4.226 123.254 119.300 -0.453 0.000 2.281 10 C HA 0.754 5.214 4.460 -0.000 0.000 0.325 10 C C -1.250 173.515 174.990 -0.376 0.000 1.282 10 C CA -0.612 58.226 59.018 -0.299 0.000 1.640 10 C CB -1.162 26.492 27.740 -0.143 0.000 2.288 10 C HN 0.678 nan 8.230 nan 0.000 0.507 11 Y N 3.676 124.024 120.300 0.080 0.000 2.409 11 Y HA 0.537 5.087 4.550 -0.000 0.000 0.343 11 Y C 0.734 176.718 175.900 0.141 0.000 0.973 11 Y CA -0.480 57.681 58.100 0.102 0.000 1.064 11 Y CB 1.833 40.358 38.460 0.109 0.000 1.207 11 Y HN 0.746 nan 8.280 nan 0.000 0.452 12 S N -0.223 115.646 115.700 0.281 0.000 2.713 12 S HA 0.309 4.779 4.470 -0.000 0.000 0.283 12 S C 0.842 175.578 174.600 0.227 0.000 1.161 12 S CA -0.470 57.844 58.200 0.190 0.000 0.999 12 S CB 1.487 64.755 63.200 0.113 0.000 1.039 12 S HN 0.587 nan 8.310 nan 0.000 0.548 13 S N 1.176 116.985 115.700 0.182 0.000 2.419 13 S HA -0.087 4.382 4.470 -0.000 0.000 0.235 13 S C 1.965 176.625 174.600 0.100 0.000 1.019 13 S CA 1.455 59.767 58.200 0.187 0.000 0.982 13 S CB -0.605 62.669 63.200 0.123 0.000 0.789 13 S HN 0.728 nan 8.310 nan 0.000 0.490 14 S N 1.601 117.348 115.700 0.078 0.000 2.387 14 S HA -0.078 4.391 4.470 -0.000 0.000 0.226 14 S C 1.494 176.120 174.600 0.043 0.000 1.026 14 S CA 0.917 59.146 58.200 0.047 0.000 0.972 14 S CB -0.365 62.861 63.200 0.044 0.000 0.814 14 S HN 0.465 nan 8.310 nan 0.000 0.477 15 D N 1.418 121.863 120.400 0.074 0.000 2.097 15 D HA -0.067 4.573 4.640 -0.000 0.000 0.195 15 D C 2.073 178.357 176.300 -0.028 0.000 0.989 15 D CA 0.877 54.914 54.000 0.063 0.000 0.827 15 D CB -0.543 40.361 40.800 0.173 0.000 0.966 15 D HN 0.192 nan 8.370 nan 0.000 0.456 16 V N 0.498 120.378 119.914 -0.057 0.000 2.358 16 V HA -0.190 3.930 4.120 -0.000 0.000 0.246 16 V C 2.587 178.618 176.094 -0.104 0.000 1.047 16 V CA 1.674 63.878 62.300 -0.160 0.000 1.035 16 V CB -0.458 31.215 31.823 -0.250 0.000 0.658 16 V HN 0.165 nan 8.190 nan 0.000 0.452 17 S N -0.572 115.094 115.700 -0.055 0.000 2.368 17 S HA -0.196 4.274 4.470 -0.000 0.000 0.225 17 S C 2.096 176.658 174.600 -0.063 0.000 1.030 17 S CA 2.185 60.348 58.200 -0.061 0.000 0.999 17 S CB -0.299 62.881 63.200 -0.034 0.000 0.844 17 S HN 0.718 nan 8.310 nan 0.000 0.459 18 T N 1.840 116.375 114.554 -0.031 0.000 2.777 18 T HA 0.062 4.412 4.350 -0.000 0.000 0.266 18 T C 2.063 176.767 174.700 0.007 0.000 1.040 18 T CA 1.189 63.282 62.100 -0.012 0.000 1.141 18 T CB -0.581 68.297 68.868 0.016 0.000 0.868 18 T HN 0.475 nan 8.240 nan 0.000 0.444 19 A N 1.304 124.141 122.820 0.028 0.000 1.902 19 A HA -0.166 4.154 4.320 -0.000 0.000 0.217 19 A C 2.293 179.928 177.584 0.085 0.000 1.181 19 A CA 1.831 53.959 52.037 0.152 0.000 0.623 19 A CB -0.760 18.293 19.000 0.088 0.000 0.818 19 A HN 0.551 nan 8.150 nan 0.000 0.443 20 Q N -0.523 119.240 119.800 -0.063 0.000 2.084 20 Q HA -0.135 4.205 4.340 -0.000 0.000 0.202 20 Q C 2.197 177.955 176.000 -0.402 0.000 0.978 20 Q CA 1.609 57.265 55.803 -0.246 0.000 0.844 20 Q CB -0.354 28.254 28.738 -0.216 0.000 0.898 20 Q HN 0.594 nan 8.270 nan 0.000 0.426 21 A N 0.820 123.490 122.820 -0.249 0.000 1.908 21 A HA -0.156 4.164 4.320 -0.000 0.000 0.218 21 A C 2.281 179.715 177.584 -0.251 0.000 1.181 21 A CA 1.831 53.738 52.037 -0.218 0.000 0.627 21 A CB -1.008 17.914 19.000 -0.130 0.000 0.818 21 A HN 0.571 nan 8.150 nan 0.000 0.445 22 A N -0.651 122.027 122.820 -0.237 0.000 1.898 22 A HA 0.152 4.471 4.320 -0.000 0.000 0.216 22 A C 2.408 179.575 177.584 -0.696 0.000 1.181 22 A CA 1.905 53.779 52.037 -0.271 0.000 0.620 22 A CB -1.325 17.672 19.000 -0.004 0.000 0.819 22 A HN 0.722 nan 8.150 nan 0.000 0.442 23 G N -2.012 106.066 108.800 -1.204 0.000 2.402 23 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.216 23 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.216 23 G C 1.556 175.948 174.900 -0.847 0.000 1.162 23 G CA 1.178 45.246 45.100 -1.720 0.000 0.777 23 G HN 0.552 nan 8.290 nan 0.000 0.539 24 Y N 1.545 121.228 120.300 -1.027 0.000 2.200 24 Y HA -0.065 4.485 4.550 -0.000 0.000 0.290 24 Y C 2.745 178.418 175.900 -0.379 0.000 1.137 24 Y CA 2.003 59.625 58.100 -0.798 0.000 1.163 24 Y CB -0.084 37.883 38.460 -0.822 0.000 0.988 24 Y HN 0.167 nan 8.280 nan 0.000 0.518 25 K N 0.630 120.823 120.400 -0.346 0.000 2.032 25 K HA -0.174 4.146 4.320 -0.000 0.000 0.209 25 K C 1.944 178.361 176.600 -0.305 0.000 1.048 25 K CA 2.035 58.157 56.287 -0.276 0.000 0.927 25 K CB -0.768 31.620 32.500 -0.186 0.000 0.712 25 K HN 0.482 nan 8.250 nan 0.000 0.441 26 L N -0.411 120.623 121.223 -0.316 0.000 2.046 26 L HA -0.182 4.158 4.340 -0.000 0.000 0.208 26 L C 2.536 179.286 176.870 -0.200 0.000 1.077 26 L CA 1.724 56.434 54.840 -0.218 0.000 0.747 26 L CB -0.609 41.332 42.059 -0.196 0.000 0.896 26 L HN 0.434 nan 8.230 nan 0.000 0.432 27 H N 0.098 118.969 119.070 -0.331 0.000 2.353 27 H HA -0.219 4.336 4.556 -0.000 0.000 0.300 27 H C 2.171 177.270 175.328 -0.381 0.000 1.090 27 H CA 2.025 57.871 56.048 -0.337 0.000 1.327 27 H CB 0.087 29.578 29.762 -0.453 0.000 1.383 27 H HN 0.303 nan 8.280 nan 0.000 0.508 28 E N -0.395 119.400 120.200 -0.674 0.000 2.077 28 E HA -0.174 4.175 4.350 -0.000 0.000 0.193 28 E C 0.957 177.330 176.600 -0.379 0.000 0.989 28 E CA 1.464 57.512 56.400 -0.587 0.000 0.800 28 E CB 0.052 29.451 29.700 -0.501 0.000 0.746 28 E HN 0.601 nan 8.360 nan 0.000 0.452 29 D N -1.340 118.887 120.400 -0.288 0.000 2.349 29 D HA 0.059 4.699 4.640 -0.000 0.000 0.215 29 D C 1.076 177.279 176.300 -0.162 0.000 1.016 29 D CA 0.918 54.808 54.000 -0.185 0.000 0.870 29 D CB 0.584 41.305 40.800 -0.131 0.000 0.917 29 D HN 0.385 nan 8.370 nan 0.000 0.524 30 G N 1.205 109.879 108.800 -0.209 0.000 2.148 30 G HA2 -0.300 3.660 3.960 -0.000 0.000 0.254 30 G HA3 -0.300 3.660 3.960 -0.000 0.000 0.254 30 G C 0.045 174.915 174.900 -0.051 0.000 0.981 30 G CA 0.066 45.083 45.100 -0.137 0.000 0.670 30 G HN 0.375 nan 8.290 nan 0.000 0.528 31 E N 0.459 120.634 120.200 -0.042 0.000 2.283 31 E HA 0.628 4.978 4.350 -0.000 0.000 0.271 31 E C 0.459 177.108 176.600 0.081 0.000 1.031 31 E CA 0.114 56.523 56.400 0.015 0.000 0.868 31 E CB 1.265 30.967 29.700 0.003 0.000 1.094 31 E HN 0.426 nan 8.360 nan 0.000 0.401 32 T N -1.940 112.689 114.554 0.126 0.000 2.903 32 T HA 0.672 5.022 4.350 -0.000 0.000 0.299 32 T C -0.459 174.374 174.700 0.222 0.000 1.093 32 T CA -0.936 61.294 62.100 0.218 0.000 1.002 32 T CB 1.239 70.228 68.868 0.201 0.000 1.127 32 T HN 0.325 nan 8.240 nan 0.000 0.488 33 V N -2.022 118.090 119.914 0.330 0.000 3.040 33 V HA 1.022 5.142 4.120 -0.000 0.000 0.312 33 V C 0.454 176.742 176.094 0.323 0.000 1.115 33 V CA -0.154 62.303 62.300 0.262 0.000 0.998 33 V CB 0.745 32.700 31.823 0.221 0.000 1.042 33 V HN 2.200 nan 8.190 nan 0.000 0.433 34 G N 1.934 110.862 108.800 0.213 0.000 2.730 34 G HA2 0.008 3.968 3.960 -0.000 0.000 0.686 34 G HA3 0.008 3.968 3.960 -0.000 0.000 0.686 34 G C 0.556 175.562 174.900 0.177 0.000 1.343 34 G CA 0.432 45.694 45.100 0.270 0.000 0.826 34 G HN 2.369 nan 8.290 nan 0.000 0.582 35 S N -0.651 115.142 115.700 0.155 0.000 2.453 35 S HA -0.064 4.406 4.470 -0.000 0.000 0.231 35 S C 1.503 176.124 174.600 0.035 0.000 1.005 35 S CA 1.718 59.969 58.200 0.086 0.000 0.949 35 S CB -0.076 63.173 63.200 0.081 0.000 0.774 35 S HN 0.695 nan 8.310 nan 0.000 0.510 36 N N 1.196 119.896 118.700 0.000 0.000 2.322 36 N HA 0.270 5.010 4.740 -0.000 0.000 0.194 36 N C -0.601 174.730 175.510 -0.299 0.000 1.126 36 N CA 0.333 53.270 53.050 -0.187 0.000 0.845 36 N CB 0.280 38.597 38.487 -0.283 0.000 0.976 36 N HN 0.190 nan 8.380 nan 0.000 0.475 37 S N 0.663 116.305 115.700 -0.096 0.000 3.477 37 S HA -0.218 4.252 4.470 -0.000 0.000 0.426 37 S C -0.920 173.742 174.600 0.104 0.000 0.874 37 S CA 0.318 58.539 58.200 0.034 0.000 1.341 37 S CB -1.510 61.709 63.200 0.031 0.000 0.917 37 S HN 0.343 nan 8.310 nan 0.000 0.607 38 Y N 1.795 122.347 120.300 0.419 0.000 2.334 38 Y HA 0.520 5.070 4.550 -0.000 0.000 0.328 38 Y C -1.572 174.721 175.900 0.654 0.000 1.130 38 Y CA -2.180 56.217 58.100 0.496 0.000 1.163 38 Y CB 0.779 39.444 38.460 0.340 0.000 1.207 38 Y HN 0.166 nan 8.280 nan 0.000 0.471 39 P HA 0.204 nan 4.420 nan 0.000 0.281 39 P C -1.260 176.327 177.300 0.479 0.000 1.249 39 P CA -0.109 63.393 63.100 0.671 0.000 0.810 39 P CB 1.532 33.550 31.700 0.530 0.000 1.008 40 H N -1.453 117.854 119.070 0.396 0.000 2.949 40 H HA 0.528 5.084 4.556 -0.000 0.000 0.356 40 H C -0.531 174.929 175.328 0.221 0.000 1.212 40 H CA -1.231 54.981 56.048 0.274 0.000 1.136 40 H CB 0.744 30.588 29.762 0.137 0.000 1.869 40 H HN 0.103 nan 8.280 nan 0.000 0.556 41 K N 0.890 121.492 120.400 0.336 0.000 2.484 41 K HA 0.004 4.324 4.320 -0.000 0.000 0.280 41 K C -1.245 175.429 176.600 0.125 0.000 1.013 41 K CA 0.122 56.425 56.287 0.027 0.000 1.029 41 K CB 0.146 32.612 32.500 -0.056 0.000 0.902 41 K HN 0.554 nan 8.250 nan 0.000 0.481 42 Y N 4.003 124.208 120.300 -0.158 0.000 2.369 42 Y HA 0.156 4.706 4.550 -0.000 0.000 0.337 42 Y C 0.394 176.226 175.900 -0.113 0.000 0.961 42 Y CA -0.579 57.454 58.100 -0.111 0.000 1.186 42 Y CB 0.513 38.885 38.460 -0.148 0.000 1.139 42 Y HN 0.592 nan 8.280 nan 0.000 0.494 43 N N 3.946 122.247 118.700 -0.665 0.000 2.521 43 N HA -0.114 4.625 4.740 -0.000 0.000 0.188 43 N C 0.005 175.161 175.510 -0.590 0.000 1.146 43 N CA 0.609 53.276 53.050 -0.638 0.000 0.893 43 N CB -0.249 37.716 38.487 -0.870 0.000 0.975 43 N HN 0.736 nan 8.380 nan 0.000 0.451 44 N N -0.061 118.127 118.700 -0.854 0.000 2.756 44 N HA -0.212 4.528 4.740 -0.000 0.000 0.248 44 N C -0.157 175.181 175.510 -0.286 0.000 1.062 44 N CA 0.146 52.953 53.050 -0.405 0.000 0.696 44 N CB -1.572 36.971 38.487 0.093 0.000 0.946 44 N HN 0.197 nan 8.380 nan 0.000 0.548 45 Y N -0.059 120.060 120.300 -0.302 0.000 2.403 45 Y HA -0.052 4.497 4.550 -0.000 0.000 0.291 45 Y C 2.001 177.777 175.900 -0.207 0.000 1.143 45 Y CA 1.184 59.175 58.100 -0.181 0.000 1.257 45 Y CB -0.030 38.362 38.460 -0.114 0.000 0.984 45 Y HN 0.287 nan 8.280 nan 0.000 0.550 46 E N -0.729 119.361 120.200 -0.184 0.000 2.358 46 E HA 0.104 4.453 4.350 -0.000 0.000 0.195 46 E C 1.734 178.007 176.600 -0.544 0.000 1.010 46 E CA 0.765 56.890 56.400 -0.458 0.000 0.856 46 E CB -0.369 28.727 29.700 -1.007 0.000 0.795 46 E HN 0.365 nan 8.360 nan 0.000 0.504 47 G N 0.702 109.259 108.800 -0.404 0.000 2.272 47 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.280 47 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.280 47 G C -0.360 174.359 174.900 -0.300 0.000 1.067 47 G CA -0.202 44.739 45.100 -0.264 0.000 0.902 47 G HN 0.102 nan 8.290 nan 0.000 0.500 48 F N 0.441 120.188 119.950 -0.339 0.000 2.471 48 F HA 0.318 4.845 4.527 -0.000 0.000 0.353 48 F C 0.889 176.312 175.800 -0.628 0.000 1.113 48 F CA -1.019 56.615 58.000 -0.609 0.000 1.262 48 F CB 0.694 38.988 39.000 -1.177 0.000 1.146 48 F HN 0.015 nan 8.300 nan 0.000 0.578 49 D N 3.761 124.053 120.400 -0.180 0.000 2.741 49 D HA 0.112 4.752 4.640 -0.000 0.000 0.233 49 D C -0.211 176.071 176.300 -0.030 0.000 1.160 49 D CA -0.088 53.862 54.000 -0.082 0.000 1.003 49 D CB -0.666 40.129 40.800 -0.008 0.000 1.064 49 D HN 0.025 nan 8.370 nan 0.000 0.503 50 F N 0.519 120.501 119.950 0.053 0.000 2.553 50 F HA -0.015 4.512 4.527 -0.000 0.000 0.356 50 F C 2.025 177.855 175.800 0.050 0.000 1.142 50 F CA -0.215 57.779 58.000 -0.009 0.000 1.322 50 F CB 0.531 39.444 39.000 -0.145 0.000 1.126 50 F HN 0.029 nan 8.300 nan 0.000 0.599 51 S N 0.121 115.973 115.700 0.253 0.000 2.501 51 S HA 0.083 4.553 4.470 -0.000 0.000 0.220 51 S C 0.397 175.090 174.600 0.155 0.000 0.997 51 S CA 0.194 58.489 58.200 0.159 0.000 0.919 51 S CB -0.193 63.071 63.200 0.106 0.000 0.778 51 S HN 0.425 nan 8.310 nan 0.000 0.523 52 V N 0.588 120.614 119.914 0.187 0.000 2.850 52 V HA 0.770 4.890 4.120 -0.000 0.000 0.315 52 V C 0.127 176.392 176.094 0.286 0.000 1.064 52 V CA -1.233 61.172 62.300 0.176 0.000 0.979 52 V CB 1.538 33.431 31.823 0.117 0.000 1.039 52 V HN 0.231 nan 8.190 nan 0.000 0.452 53 S N 2.268 118.069 115.700 0.169 0.000 2.592 53 S HA 0.510 4.980 4.470 -0.000 0.000 0.271 53 S C 0.412 174.922 174.600 -0.151 0.000 1.326 53 S CA 0.043 58.289 58.200 0.077 0.000 1.024 53 S CB 0.899 64.111 63.200 0.020 0.000 0.921 53 S HN 1.792 nan 8.310 nan 0.000 0.527 54 S N 1.442 116.842 115.700 -0.500 0.000 2.634 54 S HA 0.501 4.971 4.470 -0.000 0.000 0.261 54 S C -2.398 171.945 174.600 -0.429 0.000 1.271 54 S CA -1.118 56.472 58.200 -1.018 0.000 0.985 54 S CB -0.683 61.966 63.200 -0.918 0.000 0.968 54 S HN 0.786 nan 8.310 nan 0.000 0.568 55 P HA 0.262 nan 4.420 nan 0.000 0.275 55 P C -1.366 175.521 177.300 -0.688 0.000 1.228 55 P CA -0.179 62.580 63.100 -0.569 0.000 0.786 55 P CB 0.102 31.556 31.700 -0.411 0.000 0.927 56 Y N 0.751 120.791 120.300 -0.433 0.000 2.457 56 Y HA 0.494 5.044 4.550 -0.000 0.000 0.333 56 Y C 0.155 175.595 175.900 -0.767 0.000 1.119 56 Y CA -0.336 57.504 58.100 -0.434 0.000 1.143 56 Y CB 1.215 39.580 38.460 -0.158 0.000 1.230 56 Y HN 0.291 nan 8.280 nan 0.000 0.469 57 Y N -0.340 119.733 120.300 -0.379 0.000 2.477 57 Y HA 0.420 4.970 4.550 -0.000 0.000 0.347 57 Y C -0.491 175.005 175.900 -0.673 0.000 0.981 57 Y CA -1.522 56.243 58.100 -0.557 0.000 1.033 57 Y CB 1.952 39.860 38.460 -0.920 0.000 1.245 57 Y HN 0.556 nan 8.280 nan 0.000 0.455 58 E N 2.664 122.713 120.200 -0.251 0.000 2.191 58 E HA 0.439 4.789 4.350 -0.000 0.000 0.274 58 E C -1.503 175.115 176.600 0.030 0.000 0.948 58 E CA -0.875 55.375 56.400 -0.250 0.000 0.802 58 E CB 2.782 32.309 29.700 -0.288 0.000 1.137 58 E HN 0.703 nan 8.360 nan 0.000 0.397 59 W N 3.402 124.565 121.300 -0.229 0.000 3.274 59 W HA 0.335 4.994 4.660 -0.000 0.000 0.327 59 W C -3.152 173.137 176.519 -0.383 0.000 1.172 59 W CA -2.362 54.873 57.345 -0.184 0.000 1.217 59 W CB 2.057 31.616 29.460 0.165 0.000 1.376 59 W HN 0.420 nan 8.180 nan 0.000 0.507 60 P HA 0.181 nan 4.420 nan 0.000 0.271 60 P C -0.629 176.204 177.300 -0.779 0.000 1.216 60 P CA 0.357 62.803 63.100 -1.091 0.000 0.776 60 P CB 1.119 31.877 31.700 -1.569 0.000 0.881 61 I N 3.523 123.815 120.570 -0.464 0.000 2.436 61 I HA 0.324 4.494 4.170 -0.000 0.000 0.289 61 I C -1.170 174.825 176.117 -0.204 0.000 1.010 61 I CA -1.023 60.073 61.300 -0.341 0.000 1.098 61 I CB 0.783 38.478 38.000 -0.508 0.000 1.266 61 I HN 0.095 nan 8.210 nan 0.000 0.434 62 L N 6.654 127.841 121.223 -0.059 0.000 2.307 62 L HA 0.356 4.696 4.340 -0.000 0.000 0.282 62 L C 1.463 178.477 176.870 0.240 0.000 1.051 62 L CA -0.472 54.414 54.840 0.077 0.000 0.804 62 L CB 1.788 43.889 42.059 0.071 0.000 1.197 62 L HN 0.755 nan 8.230 nan 0.000 0.431 63 S N -0.628 115.221 115.700 0.247 0.000 2.474 63 S HA -0.141 4.329 4.470 -0.000 0.000 0.235 63 S C 1.662 176.326 174.600 0.106 0.000 0.997 63 S CA 0.805 59.115 58.200 0.183 0.000 0.949 63 S CB -0.260 62.962 63.200 0.037 0.000 0.766 63 S HN 0.803 nan 8.310 nan 0.000 0.517 64 S N 0.455 116.214 115.700 0.099 0.000 2.522 64 S HA 0.393 4.863 4.470 -0.000 0.000 0.227 64 S C 1.760 176.407 174.600 0.077 0.000 0.986 64 S CA 0.588 58.829 58.200 0.068 0.000 0.929 64 S CB -0.676 62.558 63.200 0.057 0.000 0.769 64 S HN 1.382 nan 8.310 nan 0.000 0.529 65 G N 0.815 109.682 108.800 0.111 0.000 2.213 65 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.236 65 G HA3 -0.192 3.768 3.960 -0.000 0.000 0.236 65 G C -0.324 174.625 174.900 0.083 0.000 0.991 65 G CA 0.100 45.262 45.100 0.103 0.000 0.629 65 G HN 0.546 nan 8.290 nan 0.000 0.517 66 D N 0.259 120.704 120.400 0.076 0.000 2.329 66 D HA 0.479 5.118 4.640 -0.000 0.000 0.246 66 D C 0.708 177.059 176.300 0.086 0.000 1.111 66 D CA -0.182 53.859 54.000 0.068 0.000 0.941 66 D CB 1.833 42.666 40.800 0.055 0.000 1.169 66 D HN 0.111 nan 8.370 nan 0.000 0.441 67 V N 2.015 121.988 119.914 0.098 0.000 2.583 67 V HA -0.041 4.079 4.120 -0.000 0.000 0.287 67 V C 0.040 176.228 176.094 0.157 0.000 1.051 67 V CA -0.569 61.827 62.300 0.161 0.000 1.010 67 V CB 0.485 32.415 31.823 0.178 0.000 0.988 67 V HN 0.383 nan 8.190 nan 0.000 0.478 68 Y N 4.472 124.777 120.300 0.009 0.000 2.717 68 Y HA 0.119 4.669 4.550 -0.000 0.000 0.330 68 Y C 1.258 177.183 175.900 0.041 0.000 1.217 68 Y CA 0.609 58.618 58.100 -0.152 0.000 1.506 68 Y CB 0.914 38.970 38.460 -0.674 0.000 1.268 68 Y HN 0.717 nan 8.280 nan 0.000 0.561 69 S N 2.300 117.624 115.700 -0.627 0.000 2.937 69 S HA 0.440 4.910 4.470 -0.000 0.000 0.252 69 S C 0.859 175.164 174.600 -0.491 0.000 1.022 69 S CA -0.022 57.959 58.200 -0.365 0.000 1.079 69 S CB 0.178 63.298 63.200 -0.134 0.000 1.035 69 S HN 1.510 nan 8.310 nan 0.000 0.594 70 G N 0.154 108.309 108.800 -1.075 0.000 2.296 70 G HA2 -0.019 3.941 3.960 -0.000 0.000 0.188 70 G HA3 -0.019 3.941 3.960 -0.000 0.000 0.188 70 G C 0.642 175.417 174.900 -0.208 0.000 1.000 70 G CA -0.061 44.756 45.100 -0.472 0.000 0.672 70 G HN 0.952 nan 8.290 nan 0.000 0.483 71 G N 0.557 109.212 108.800 -0.242 0.000 2.580 71 G HA2 0.455 4.414 3.960 -0.000 0.000 0.225 71 G HA3 0.455 4.414 3.960 -0.000 0.000 0.225 71 G C 0.531 175.574 174.900 0.238 0.000 1.521 71 G CA 0.687 45.802 45.100 0.026 0.000 1.068 71 G HN 0.874 nan 8.290 nan 0.000 0.564 72 S N 2.083 117.899 115.700 0.192 0.000 2.516 72 S HA 0.214 4.684 4.470 -0.000 0.000 0.282 72 S C -0.956 173.788 174.600 0.239 0.000 1.286 72 S CA -0.562 57.751 58.200 0.189 0.000 1.066 72 S CB 1.665 64.931 63.200 0.110 0.000 0.884 72 S HN 0.481 nan 8.310 nan 0.000 0.491 73 P HA 0.102 nan 4.420 nan 0.000 0.227 73 P C 0.863 178.069 177.300 -0.157 0.000 1.161 73 P CA 0.770 63.741 63.100 -0.216 0.000 0.788 73 P CB -0.181 31.343 31.700 -0.295 0.000 0.822 74 G N 0.265 109.059 108.800 -0.012 0.000 2.693 74 G HA2 -0.111 3.849 3.960 -0.000 0.000 0.226 74 G HA3 -0.111 3.849 3.960 -0.000 0.000 0.226 74 G C 0.789 175.723 174.900 0.055 0.000 1.354 74 G CA -0.057 45.054 45.100 0.018 0.000 0.873 74 G HN 0.372 nan 8.290 nan 0.000 0.562 75 A N -0.905 121.968 122.820 0.089 0.000 2.169 75 A HA 0.425 4.745 4.320 -0.000 0.000 0.210 75 A C 0.735 178.398 177.584 0.131 0.000 1.168 75 A CA 1.594 53.734 52.037 0.172 0.000 0.813 75 A CB 0.049 19.146 19.000 0.162 0.000 0.861 75 A HN 0.671 nan 8.150 nan 0.000 0.481 76 D N 0.565 120.995 120.400 0.049 0.000 2.193 76 D HA 0.557 5.197 4.640 -0.000 0.000 0.249 76 D C -0.149 176.046 176.300 -0.175 0.000 1.034 76 D CA -0.089 53.904 54.000 -0.011 0.000 0.902 76 D CB 1.024 41.864 40.800 0.066 0.000 1.182 76 D HN 0.048 nan 8.370 nan 0.000 0.436 77 R N 0.196 120.554 120.500 -0.237 0.000 2.698 77 R HA 0.503 4.842 4.340 -0.000 0.000 0.275 77 R C -0.825 175.261 176.300 -0.356 0.000 1.001 77 R CA -0.972 54.916 56.100 -0.353 0.000 0.896 77 R CB 1.796 31.831 30.300 -0.443 0.000 1.218 77 R HN 0.345 nan 8.270 nan 0.000 0.462 78 V N -1.003 118.750 119.914 -0.269 0.000 2.483 78 V HA 0.698 4.817 4.120 -0.000 0.000 0.295 78 V C -0.011 175.957 176.094 -0.210 0.000 1.035 78 V CA -0.831 61.336 62.300 -0.222 0.000 0.896 78 V CB 1.893 33.668 31.823 -0.080 0.000 0.986 78 V HN 0.354 nan 8.190 nan 0.000 0.447 79 V N 6.130 125.838 119.914 -0.344 0.000 2.417 79 V HA 0.697 4.816 4.120 -0.000 0.000 0.291 79 V C -0.276 175.641 176.094 -0.295 0.000 1.024 79 V CA -0.264 61.746 62.300 -0.483 0.000 0.861 79 V CB 0.929 32.259 31.823 -0.822 0.000 0.985 79 V HN 0.979 nan 8.190 nan 0.000 0.436 80 F N 2.932 122.793 119.950 -0.148 0.000 2.640 80 F HA 0.877 5.404 4.527 -0.000 0.000 0.324 80 F C -0.329 175.549 175.800 0.130 0.000 1.077 80 F CA -1.133 56.830 58.000 -0.062 0.000 0.965 80 F CB 1.396 40.369 39.000 -0.044 0.000 1.351 80 F HN 0.482 nan 8.300 nan 0.000 0.487 81 N N -0.838 118.072 118.700 0.350 0.000 2.813 81 N HA 0.240 4.980 4.740 -0.000 0.000 0.320 81 N C 0.127 175.910 175.510 0.455 0.000 1.315 81 N CA -0.620 52.631 53.050 0.335 0.000 0.871 81 N CB 0.489 39.087 38.487 0.185 0.000 1.241 81 N HN 0.868 nan 8.380 nan 0.000 0.602 82 E N -0.962 119.470 120.200 0.386 0.000 2.333 82 E HA -0.052 4.297 4.350 -0.000 0.000 0.198 82 E C 0.162 176.947 176.600 0.308 0.000 1.007 82 E CA 0.716 57.344 56.400 0.380 0.000 0.845 82 E CB -0.276 29.607 29.700 0.305 0.000 0.766 82 E HN 0.571 nan 8.360 nan 0.000 0.507 83 N N 0.662 119.461 118.700 0.166 0.000 2.322 83 N HA -0.036 4.703 4.740 -0.000 0.000 0.194 83 N C -0.105 175.329 175.510 -0.128 0.000 1.126 83 N CA -0.087 52.989 53.050 0.043 0.000 0.845 83 N CB 0.306 38.810 38.487 0.028 0.000 0.976 83 N HN 0.024 nan 8.380 nan 0.000 0.475 84 N N 1.468 120.032 118.700 -0.227 0.000 2.780 84 N HA -0.199 4.541 4.740 -0.000 0.000 0.248 84 N C -1.307 174.035 175.510 -0.279 0.000 1.102 84 N CA 0.735 53.414 53.050 -0.619 0.000 0.697 84 N CB -1.189 36.583 38.487 -1.193 0.000 1.028 84 N HN 0.432 nan 8.380 nan 0.000 0.554 85 Q N 0.071 119.823 119.800 -0.081 0.000 2.274 85 Q HA 0.465 4.805 4.340 -0.000 0.000 0.260 85 Q C -0.239 175.754 176.000 -0.012 0.000 0.974 85 Q CA -1.050 54.724 55.803 -0.048 0.000 0.876 85 Q CB 1.741 30.474 28.738 -0.009 0.000 1.297 85 Q HN 0.306 nan 8.270 nan 0.000 0.446 86 L N 1.749 122.943 121.223 -0.050 0.000 2.360 86 L HA 0.239 4.578 4.340 -0.000 0.000 0.276 86 L C 0.335 177.122 176.870 -0.138 0.000 1.121 86 L CA 0.693 55.486 54.840 -0.079 0.000 0.845 86 L CB 0.781 42.783 42.059 -0.094 0.000 1.143 86 L HN 0.858 nan 8.230 nan 0.000 0.452 87 A N 3.648 126.293 122.820 -0.293 0.000 1.956 87 A HA 0.670 4.990 4.320 -0.000 0.000 0.212 87 A C 0.898 178.171 177.584 -0.518 0.000 1.188 87 A CA 0.814 52.503 52.037 -0.580 0.000 0.675 87 A CB -0.376 17.873 19.000 -1.252 0.000 0.845 87 A HN 1.007 nan 8.150 nan 0.000 0.455 88 G N -2.459 106.069 108.800 -0.453 0.000 2.316 88 G HA2 0.445 4.405 3.960 -0.000 0.000 0.296 88 G HA3 0.445 4.405 3.960 -0.000 0.000 0.296 88 G C -1.813 172.867 174.900 -0.367 0.000 1.399 88 G CA -0.061 44.872 45.100 -0.279 0.000 0.833 88 G HN 0.534 nan 8.290 nan 0.000 0.565 89 V N 1.172 120.882 119.914 -0.340 0.000 2.448 89 V HA 0.735 4.854 4.120 -0.000 0.000 0.295 89 V C 0.379 176.304 176.094 -0.282 0.000 1.025 89 V CA -0.526 61.550 62.300 -0.373 0.000 0.859 89 V CB 0.965 32.489 31.823 -0.498 0.000 0.988 89 V HN 0.930 nan 8.190 nan 0.000 0.431 90 I N 1.430 121.819 120.570 -0.302 0.000 3.108 90 I HA 0.969 5.139 4.170 -0.000 0.000 0.312 90 I C -0.528 175.557 176.117 -0.052 0.000 1.095 90 I CA -0.550 60.621 61.300 -0.215 0.000 1.000 90 I CB 2.688 40.477 38.000 -0.351 0.000 1.229 90 I HN 0.571 nan 8.210 nan 0.000 0.454 91 T N -0.691 113.953 114.554 0.150 0.000 2.889 91 T HA 0.383 4.733 4.350 -0.000 0.000 0.315 91 T C -0.037 174.812 174.700 0.248 0.000 1.291 91 T CA -0.389 61.833 62.100 0.204 0.000 1.028 91 T CB 1.282 70.234 68.868 0.140 0.000 1.235 91 T HN 0.739 nan 8.240 nan 0.000 0.491 92 H N 1.403 120.584 119.070 0.184 0.000 2.535 92 H HA 0.367 4.923 4.556 -0.000 0.000 0.273 92 H C 1.321 176.664 175.328 0.024 0.000 0.983 92 H CA 0.782 56.818 56.048 -0.021 0.000 1.238 92 H CB -0.160 29.527 29.762 -0.124 0.000 1.412 92 H HN 0.683 nan 8.280 nan 0.000 0.562 93 A N 0.562 123.484 122.820 0.169 0.000 2.515 93 A HA 0.384 4.704 4.320 -0.000 0.000 0.263 93 A C 1.456 179.098 177.584 0.097 0.000 1.096 93 A CA 0.792 52.895 52.037 0.111 0.000 0.769 93 A CB -0.522 18.534 19.000 0.093 0.000 1.040 93 A HN 0.549 nan 8.150 nan 0.000 0.505 94 G N 0.815 109.659 108.800 0.074 0.000 2.175 94 G HA2 0.205 4.164 3.960 -0.000 0.000 0.244 94 G HA3 0.205 4.164 3.960 -0.000 0.000 0.244 94 G C 0.345 175.288 174.900 0.071 0.000 0.982 94 G CA 0.306 45.445 45.100 0.065 0.000 0.641 94 G HN 2.179 nan 8.290 nan 0.000 0.527 95 A N -0.098 122.770 122.820 0.081 0.000 2.356 95 A HA 0.935 5.255 4.320 -0.000 0.000 0.323 95 A C 0.469 178.077 177.584 0.041 0.000 1.119 95 A CA 0.675 52.758 52.037 0.078 0.000 0.790 95 A CB 1.345 20.417 19.000 0.121 0.000 1.273 95 A HN 1.799 nan 8.150 nan 0.000 0.452 96 S N 0.756 116.472 115.700 0.026 0.000 2.669 96 S HA 0.739 5.208 4.470 -0.000 0.000 0.270 96 S C 0.999 175.585 174.600 -0.022 0.000 1.225 96 S CA 0.182 58.381 58.200 -0.002 0.000 0.991 96 S CB 0.654 63.854 63.200 -0.000 0.000 0.987 96 S HN 2.662 nan 8.310 nan 0.000 0.552 97 G N 1.821 110.595 108.800 -0.043 0.000 2.614 97 G HA2 -0.368 3.592 3.960 -0.000 0.000 0.303 97 G HA3 -0.368 3.592 3.960 -0.000 0.000 0.303 97 G C 0.199 175.027 174.900 -0.121 0.000 1.270 97 G CA 0.760 45.822 45.100 -0.064 0.000 0.988 97 G HN 1.078 nan 8.290 nan 0.000 0.551 98 N N 1.455 120.090 118.700 -0.109 0.000 2.328 98 N HA 0.185 4.925 4.740 -0.000 0.000 0.247 98 N C 0.244 175.712 175.510 -0.069 0.000 1.165 98 N CA 0.013 52.947 53.050 -0.193 0.000 0.873 98 N CB -0.132 38.290 38.487 -0.107 0.000 1.125 98 N HN 0.467 nan 8.380 nan 0.000 0.513 99 N N -0.107 118.585 118.700 -0.014 0.000 2.424 99 N HA 0.188 4.928 4.740 -0.000 0.000 0.257 99 N C -0.782 174.741 175.510 0.023 0.000 1.250 99 N CA 0.444 53.531 53.050 0.061 0.000 0.946 99 N CB 0.522 39.057 38.487 0.080 0.000 1.175 99 N HN 0.025 nan 8.380 nan 0.000 0.477 100 F N -0.729 119.367 119.950 0.243 0.000 2.593 100 F HA 0.517 5.043 4.527 -0.000 0.000 0.320 100 F C 0.284 176.276 175.800 0.320 0.000 1.060 100 F CA -0.916 57.220 58.000 0.227 0.000 0.940 100 F CB 1.535 40.694 39.000 0.265 0.000 1.268 100 F HN 0.120 nan 8.300 nan 0.000 0.475 101 V N -1.746 118.461 119.914 0.488 0.000 3.040 101 V HA 0.616 4.736 4.120 -0.000 0.000 0.312 101 V C -0.703 175.512 176.094 0.201 0.000 1.115 101 V CA -1.177 61.353 62.300 0.383 0.000 0.998 101 V CB 1.728 33.685 31.823 0.224 0.000 1.042 101 V HN 0.751 nan 8.190 nan 0.000 0.433 102 E N 0.588 120.806 120.200 0.029 0.000 2.366 102 E HA 0.384 4.734 4.350 -0.000 0.000 0.266 102 E C -0.922 175.660 176.600 -0.030 0.000 1.051 102 E CA -0.423 55.869 56.400 -0.181 0.000 0.884 102 E CB 1.313 30.841 29.700 -0.286 0.000 1.006 102 E HN 0.805 nan 8.360 nan 0.000 0.417 103 c N 2.624 121.213 118.600 -0.018 0.000 2.330 103 c HA 0.408 4.978 4.570 -0.000 0.000 0.344 103 c C 0.855 175.010 174.090 0.109 0.000 1.273 103 c CA -0.613 55.763 56.329 0.077 0.000 1.879 103 c CB -0.211 42.377 42.510 0.129 0.000 2.376 103 c HN 0.743 nan 8.230 nan 0.000 0.534 104 T N 0.000 114.602 114.554 0.080 0.000 3.816 104 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 104 T CA 0.000 62.123 62.100 0.039 0.000 1.349 104 T CB 0.000 68.876 68.868 0.013 0.000 0.612 104 T HN 0.000 nan 8.240 nan 0.000 0.658