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 1det_1_A DATA FIRST_RESID 1 DATA SEQUENCE AcDYTcGSNc YSSSDVSTAQ AAGYQLHEDG ETVGSNSYPH KYNNYEGFDF DATA SEQUENCE SVSSPYYXWP 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 0.000 177.568 177.584 -0.026 0.000 1.274 1 A CA 0.000 52.022 52.037 -0.025 0.000 0.836 1 A CB 0.000 18.986 19.000 -0.023 0.000 0.831 2 c N 2.535 121.114 118.600 -0.035 0.000 2.303 2 c HA 0.385 4.956 4.570 0.002 0.000 0.341 2 c C 1.431 175.480 174.090 -0.069 0.000 1.244 2 c CA 0.021 56.331 56.329 -0.032 0.000 1.765 2 c CB -0.580 41.911 42.510 -0.031 0.000 2.379 2 c HN 0.958 nan 8.230 nan 0.000 0.530 3 D N 0.407 120.765 120.400 -0.071 0.000 2.123 3 D HA -0.004 4.637 4.640 0.002 0.000 0.200 3 D C -0.415 175.570 176.300 -0.526 0.000 0.976 3 D CA 1.595 55.431 54.000 -0.274 0.000 0.831 3 D CB 0.132 40.838 40.800 -0.156 0.000 0.974 3 D HN 0.696 nan 8.370 nan 0.000 0.469 4 Y N -0.907 119.434 120.300 0.068 0.000 2.421 4 Y HA 0.446 4.997 4.550 0.002 0.000 0.339 4 Y C -0.662 175.298 175.900 0.099 0.000 0.996 4 Y CA -1.056 57.094 58.100 0.083 0.000 1.046 4 Y CB 2.330 40.852 38.460 0.104 0.000 1.226 4 Y HN -0.387 nan 8.280 nan 0.000 0.445 5 T N 2.369 117.039 114.554 0.193 0.000 2.815 5 T HA 0.384 4.735 4.350 0.002 0.000 0.289 5 T C -0.980 173.795 174.700 0.125 0.000 1.000 5 T CA -0.483 61.679 62.100 0.104 0.000 0.958 5 T CB 0.300 69.187 68.868 0.032 0.000 0.944 5 T HN 0.665 nan 8.240 nan 0.000 0.442 6 c N 4.093 122.774 118.600 0.135 0.000 2.242 6 c HA 0.774 5.345 4.570 0.002 0.000 0.317 6 c C 1.632 175.772 174.090 0.083 0.000 1.087 6 c CA -0.086 56.326 56.329 0.137 0.000 1.535 6 c CB -1.015 41.632 42.510 0.229 0.000 1.893 6 c HN 1.304 nan 8.230 nan 0.000 0.426 7 G N 3.885 112.722 108.800 0.063 0.000 2.557 7 G HA2 -0.297 3.664 3.960 0.002 0.000 0.292 7 G HA3 -0.297 3.664 3.960 0.002 0.000 0.292 7 G C 1.156 176.065 174.900 0.015 0.000 1.162 7 G CA 0.626 45.752 45.100 0.042 0.000 0.964 7 G HN 0.605 nan 8.290 nan 0.000 0.541 8 S N 1.836 117.536 115.700 0.001 0.000 2.503 8 S HA 0.165 4.636 4.470 0.002 0.000 0.217 8 S C 0.752 175.308 174.600 -0.073 0.000 0.999 8 S CA 0.252 58.436 58.200 -0.026 0.000 0.914 8 S CB -0.004 63.184 63.200 -0.021 0.000 0.782 8 S HN 0.623 nan 8.310 nan 0.000 0.520 9 N N 1.551 120.190 118.700 -0.101 0.000 2.513 9 N HA 0.141 4.882 4.740 0.002 0.000 0.268 9 N C -0.789 174.495 175.510 -0.377 0.000 1.180 9 N CA 0.022 52.902 53.050 -0.284 0.000 0.948 9 N CB 0.784 39.085 38.487 -0.311 0.000 1.083 9 N HN 0.143 nan 8.380 nan 0.000 0.455 10 c N 4.307 122.614 118.600 -0.488 0.000 2.251 10 c HA 0.502 5.072 4.570 0.002 0.000 0.323 10 c C -1.131 172.665 174.090 -0.490 0.000 1.241 10 c CA -0.582 55.542 56.329 -0.342 0.000 1.601 10 c CB -1.809 40.594 42.510 -0.178 0.000 2.251 10 c HN 0.547 nan 8.230 nan 0.000 0.488 11 Y N 3.792 124.137 120.300 0.075 0.000 2.409 11 Y HA 0.546 5.097 4.550 0.001 0.000 0.343 11 Y C 0.741 176.721 175.900 0.133 0.000 0.973 11 Y CA -0.418 57.745 58.100 0.105 0.000 1.064 11 Y CB 1.779 40.313 38.460 0.123 0.000 1.207 11 Y HN 0.722 nan 8.280 nan 0.000 0.452 12 S N -0.255 115.602 115.700 0.262 0.000 2.738 12 S HA 0.360 4.831 4.470 0.002 0.000 0.284 12 S C 0.704 175.448 174.600 0.240 0.000 1.146 12 S CA -0.134 58.169 58.200 0.172 0.000 0.997 12 S CB 1.217 64.477 63.200 0.099 0.000 1.081 12 S HN 0.615 nan 8.310 nan 0.000 0.553 13 S N 0.071 115.881 115.700 0.183 0.000 2.558 13 S HA 0.020 4.490 4.470 0.002 0.000 0.217 13 S C 1.708 176.368 174.600 0.100 0.000 0.975 13 S CA 0.314 58.632 58.200 0.196 0.000 0.912 13 S CB -0.704 62.610 63.200 0.190 0.000 0.776 13 S HN 0.862 nan 8.310 nan 0.000 0.526 14 S N 2.242 117.992 115.700 0.083 0.000 2.377 14 S HA -0.091 4.380 4.470 0.002 0.000 0.223 14 S C 1.369 176.002 174.600 0.054 0.000 1.030 14 S CA 0.900 59.130 58.200 0.051 0.000 0.970 14 S CB -0.663 62.561 63.200 0.040 0.000 0.830 14 S HN 0.288 nan 8.310 nan 0.000 0.473 15 D N 1.588 122.040 120.400 0.088 0.000 2.133 15 D HA -0.063 4.578 4.640 0.002 0.000 0.195 15 D C 1.984 178.311 176.300 0.044 0.000 0.997 15 D CA 1.029 55.093 54.000 0.107 0.000 0.840 15 D CB -0.445 40.486 40.800 0.218 0.000 0.947 15 D HN 0.321 nan 8.370 nan 0.000 0.452 16 V N 0.055 119.984 119.914 0.024 0.000 2.346 16 V HA -0.156 3.965 4.120 0.002 0.000 0.244 16 V C 2.433 178.493 176.094 -0.057 0.000 1.037 16 V CA 1.474 63.729 62.300 -0.074 0.000 1.029 16 V CB -0.418 31.327 31.823 -0.130 0.000 0.663 16 V HN 0.134 nan 8.190 nan 0.000 0.454 17 S N -0.289 115.397 115.700 -0.024 0.000 2.370 17 S HA -0.226 4.245 4.470 0.002 0.000 0.226 17 S C 2.082 176.652 174.600 -0.050 0.000 1.033 17 S CA 2.091 60.264 58.200 -0.044 0.000 1.011 17 S CB -0.416 62.768 63.200 -0.026 0.000 0.852 17 S HN 0.646 nan 8.310 nan 0.000 0.457 18 T N 1.997 116.542 114.554 -0.014 0.000 2.777 18 T HA 0.032 4.383 4.350 0.002 0.000 0.266 18 T C 2.130 176.847 174.700 0.029 0.000 1.040 18 T CA 1.137 63.239 62.100 0.004 0.000 1.141 18 T CB -0.408 68.478 68.868 0.030 0.000 0.868 18 T HN 0.453 nan 8.240 nan 0.000 0.444 19 A N 1.141 123.994 122.820 0.056 0.000 1.873 19 A HA -0.156 4.165 4.320 0.002 0.000 0.215 19 A C 2.249 179.914 177.584 0.134 0.000 1.186 19 A CA 1.922 54.076 52.037 0.196 0.000 0.616 19 A CB -0.803 18.274 19.000 0.128 0.000 0.823 19 A HN 0.568 nan 8.150 nan 0.000 0.442 20 Q N -0.417 119.367 119.800 -0.028 0.000 2.077 20 Q HA -0.195 4.146 4.340 0.002 0.000 0.206 20 Q C 2.179 177.916 176.000 -0.439 0.000 0.989 20 Q CA 2.003 57.669 55.803 -0.228 0.000 0.853 20 Q CB -0.391 28.226 28.738 -0.202 0.000 0.907 20 Q HN 0.594 nan 8.270 nan 0.000 0.418 21 A N 0.657 123.317 122.820 -0.266 0.000 1.908 21 A HA -0.149 4.172 4.320 0.002 0.000 0.218 21 A C 2.277 179.688 177.584 -0.288 0.000 1.181 21 A CA 1.868 53.764 52.037 -0.235 0.000 0.627 21 A CB -1.033 17.886 19.000 -0.134 0.000 0.818 21 A HN 0.592 nan 8.150 nan 0.000 0.445 22 A N -0.647 121.991 122.820 -0.303 0.000 1.930 22 A HA 0.178 4.499 4.320 0.002 0.000 0.217 22 A C 2.400 179.477 177.584 -0.845 0.000 1.175 22 A CA 1.808 53.607 52.037 -0.396 0.000 0.627 22 A CB -1.310 17.607 19.000 -0.139 0.000 0.815 22 A HN 0.716 nan 8.150 nan 0.000 0.443 23 G N -1.779 106.175 108.800 -1.410 0.000 2.418 23 G HA2 -0.260 3.701 3.960 0.002 0.000 0.217 23 G HA3 -0.260 3.701 3.960 0.002 0.000 0.217 23 G C 1.546 176.049 174.900 -0.661 0.000 1.158 23 G CA 1.234 45.383 45.100 -1.585 0.000 0.771 23 G HN 0.526 nan 8.290 nan 0.000 0.545 24 Y N 0.882 120.623 120.300 -0.932 0.000 2.181 24 Y HA -0.141 4.410 4.550 0.002 0.000 0.288 24 Y C 2.950 178.670 175.900 -0.299 0.000 1.146 24 Y CA 2.128 59.818 58.100 -0.682 0.000 1.164 24 Y CB -0.325 37.677 38.460 -0.763 0.000 0.982 24 Y HN 0.306 nan 8.280 nan 0.000 0.515 25 Q N -0.111 119.482 119.800 -0.344 0.000 2.061 25 Q HA -0.217 4.124 4.340 0.002 0.000 0.204 25 Q C 2.283 178.100 176.000 -0.305 0.000 0.984 25 Q CA 2.116 57.742 55.803 -0.295 0.000 0.846 25 Q CB -0.342 28.273 28.738 -0.205 0.000 0.902 25 Q HN 0.579 nan 8.270 nan 0.000 0.421 26 L N -0.319 120.723 121.223 -0.300 0.000 2.093 26 L HA -0.204 4.137 4.340 0.002 0.000 0.208 26 L C 2.546 179.308 176.870 -0.181 0.000 1.085 26 L CA 1.294 56.013 54.840 -0.203 0.000 0.755 26 L CB -0.497 41.457 42.059 -0.176 0.000 0.904 26 L HN 0.427 nan 8.230 nan 0.000 0.435 27 H N 0.276 119.173 119.070 -0.288 0.000 2.290 27 H HA -0.201 4.355 4.556 0.001 0.000 0.298 27 H C 2.134 177.251 175.328 -0.350 0.000 1.087 27 H CA 1.905 57.766 56.048 -0.311 0.000 1.291 27 H CB 0.089 29.652 29.762 -0.333 0.000 1.369 27 H HN 0.140 nan 8.280 nan 0.000 0.492 28 E N 0.371 120.119 120.200 -0.754 0.000 2.085 28 E HA -0.149 4.202 4.350 0.002 0.000 0.194 28 E C 1.824 178.184 176.600 -0.400 0.000 0.994 28 E CA 1.329 57.344 56.400 -0.641 0.000 0.801 28 E CB -0.273 29.107 29.700 -0.534 0.000 0.743 28 E HN 0.673 nan 8.360 nan 0.000 0.453 29 D N -0.648 119.572 120.400 -0.300 0.000 2.310 29 D HA -0.037 4.604 4.640 0.002 0.000 0.212 29 D C 1.186 177.386 176.300 -0.166 0.000 0.965 29 D CA 1.159 55.045 54.000 -0.191 0.000 0.879 29 D CB 0.021 40.739 40.800 -0.137 0.000 0.921 29 D HN 0.345 nan 8.370 nan 0.000 0.510 30 G N 1.028 109.710 108.800 -0.196 0.000 2.137 30 G HA2 -0.273 3.688 3.960 0.002 0.000 0.237 30 G HA3 -0.273 3.688 3.960 0.002 0.000 0.237 30 G C -0.026 174.840 174.900 -0.057 0.000 1.002 30 G CA 0.089 45.112 45.100 -0.127 0.000 0.702 30 G HN 0.376 nan 8.290 nan 0.000 0.515 31 E N -0.341 119.834 120.200 -0.043 0.000 2.299 31 E HA 0.744 5.095 4.350 0.002 0.000 0.265 31 E C 0.201 176.843 176.600 0.070 0.000 0.911 31 E CA -0.253 56.155 56.400 0.013 0.000 0.789 31 E CB 1.910 31.613 29.700 0.006 0.000 1.246 31 E HN 0.422 nan 8.360 nan 0.000 0.427 32 T N -2.278 112.350 114.554 0.123 0.000 2.883 32 T HA 0.688 5.039 4.350 0.002 0.000 0.296 32 T C -0.938 173.912 174.700 0.249 0.000 1.117 32 T CA -0.723 61.511 62.100 0.223 0.000 1.006 32 T CB 1.491 70.489 68.868 0.216 0.000 1.191 32 T HN 0.213 nan 8.240 nan 0.000 0.508 33 V N 0.223 120.358 119.914 0.368 0.000 2.925 33 V HA 0.865 4.986 4.120 0.002 0.000 0.311 33 V C 0.448 176.767 176.094 0.374 0.000 1.104 33 V CA 0.772 63.263 62.300 0.319 0.000 0.954 33 V CB 1.366 33.412 31.823 0.372 0.000 1.022 33 V HN 1.847 nan 8.190 nan 0.000 0.427 34 G N 3.037 111.987 108.800 0.251 0.000 2.690 34 G HA2 -0.088 3.873 3.960 0.002 0.000 0.686 34 G HA3 -0.088 3.873 3.960 0.002 0.000 0.686 34 G C 0.582 175.621 174.900 0.232 0.000 1.277 34 G CA 0.214 45.486 45.100 0.286 0.000 0.799 34 G HN 1.769 nan 8.290 nan 0.000 0.613 35 S N -0.543 115.276 115.700 0.199 0.000 2.474 35 S HA -0.074 4.397 4.470 0.002 0.000 0.235 35 S C 1.446 176.124 174.600 0.129 0.000 0.997 35 S CA 1.708 59.993 58.200 0.141 0.000 0.949 35 S CB -0.066 63.203 63.200 0.114 0.000 0.766 35 S HN 0.679 nan 8.310 nan 0.000 0.517 36 N N 0.953 119.760 118.700 0.178 0.000 2.280 36 N HA 0.241 4.982 4.740 0.002 0.000 0.192 36 N C -0.658 174.820 175.510 -0.053 0.000 1.109 36 N CA 0.255 53.346 53.050 0.069 0.000 0.855 36 N CB 0.232 38.813 38.487 0.157 0.000 0.974 36 N HN 0.175 nan 8.380 nan 0.000 0.482 37 S N 0.815 116.575 115.700 0.101 0.000 3.386 37 S HA -0.236 4.235 4.470 0.002 0.000 0.403 37 S C -0.894 173.808 174.600 0.170 0.000 0.893 37 S CA 0.432 58.723 58.200 0.152 0.000 1.336 37 S CB -1.482 61.782 63.200 0.107 0.000 0.925 37 S HN 0.335 nan 8.310 nan 0.000 0.589 38 Y N 1.586 122.092 120.300 0.342 0.000 2.308 38 Y HA 0.475 5.026 4.550 0.001 0.000 0.329 38 Y C -1.713 174.515 175.900 0.547 0.000 1.111 38 Y CA -2.125 56.154 58.100 0.297 0.000 1.179 38 Y CB 0.823 39.295 38.460 0.019 0.000 1.201 38 Y HN 0.185 nan 8.280 nan 0.000 0.483 39 P HA 0.204 nan 4.420 nan 0.000 0.276 39 P C -1.108 176.361 177.300 0.282 0.000 1.252 39 P CA -0.071 63.326 63.100 0.494 0.000 0.802 39 P CB 1.099 33.059 31.700 0.434 0.000 1.035 40 H N -2.075 117.166 119.070 0.284 0.000 3.037 40 H HA 0.419 4.976 4.556 0.001 0.000 0.355 40 H C -0.812 174.666 175.328 0.250 0.000 1.263 40 H CA -1.209 54.966 56.048 0.211 0.000 1.129 40 H CB 0.915 30.705 29.762 0.048 0.000 1.861 40 H HN 0.238 nan 8.280 nan 0.000 0.546 41 K N 1.154 121.793 120.400 0.397 0.000 2.524 41 K HA -0.043 4.278 4.320 0.002 0.000 0.279 41 K C -1.316 175.361 176.600 0.128 0.000 0.993 41 K CA 0.189 56.529 56.287 0.088 0.000 1.030 41 K CB 0.223 32.726 32.500 0.005 0.000 0.891 41 K HN 0.466 nan 8.250 nan 0.000 0.488 42 Y N 4.798 125.021 120.300 -0.128 0.000 2.334 42 Y HA 0.203 4.754 4.550 0.001 0.000 0.336 42 Y C 0.456 176.299 175.900 -0.095 0.000 0.960 42 Y CA -0.568 57.486 58.100 -0.076 0.000 1.164 42 Y CB 0.835 39.230 38.460 -0.109 0.000 1.155 42 Y HN 0.693 nan 8.280 nan 0.000 0.478 43 N N 3.432 121.668 118.700 -0.774 0.000 2.396 43 N HA -0.147 4.594 4.740 0.002 0.000 0.180 43 N C 0.113 175.248 175.510 -0.624 0.000 1.028 43 N CA 1.064 53.672 53.050 -0.737 0.000 0.893 43 N CB -0.172 37.654 38.487 -1.101 0.000 0.967 43 N HN 0.756 nan 8.380 nan 0.000 0.440 44 N N -0.650 117.539 118.700 -0.853 0.000 2.816 44 N HA -0.197 4.544 4.740 0.002 0.000 0.247 44 N C -0.156 175.187 175.510 -0.279 0.000 1.100 44 N CA 0.138 53.011 53.050 -0.295 0.000 0.687 44 N CB -1.643 36.895 38.487 0.085 0.000 1.003 44 N HN 0.194 nan 8.380 nan 0.000 0.554 45 Y N 0.127 120.266 120.300 -0.268 0.000 2.293 45 Y HA -0.040 4.511 4.550 0.001 0.000 0.291 45 Y C 2.022 177.803 175.900 -0.199 0.000 1.137 45 Y CA 1.340 59.334 58.100 -0.176 0.000 1.202 45 Y CB -0.024 38.362 38.460 -0.124 0.000 0.990 45 Y HN 0.272 nan 8.280 nan 0.000 0.537 46 E N -0.695 119.430 120.200 -0.124 0.000 2.268 46 E HA 0.059 4.410 4.350 0.002 0.000 0.195 46 E C 1.775 178.049 176.600 -0.543 0.000 0.995 46 E CA 0.898 57.056 56.400 -0.404 0.000 0.836 46 E CB -0.435 28.765 29.700 -0.833 0.000 0.763 46 E HN 0.388 nan 8.360 nan 0.000 0.491 47 G N 0.381 108.912 108.800 -0.449 0.000 2.212 47 G HA2 -0.275 3.686 3.960 0.002 0.000 0.255 47 G HA3 -0.275 3.686 3.960 0.002 0.000 0.255 47 G C -0.279 174.391 174.900 -0.384 0.000 1.062 47 G CA -0.149 44.759 45.100 -0.320 0.000 0.815 47 G HN 0.115 nan 8.290 nan 0.000 0.497 48 F N 0.162 119.907 119.950 -0.341 0.000 2.496 48 F HA 0.406 4.934 4.527 0.001 0.000 0.344 48 F C 0.986 176.419 175.800 -0.611 0.000 1.155 48 F CA -0.865 56.798 58.000 -0.562 0.000 1.302 48 F CB 0.604 39.039 39.000 -0.942 0.000 1.159 48 F HN 0.032 nan 8.300 nan 0.000 0.595 49 D N 2.417 122.702 120.400 -0.192 0.000 2.524 49 D HA 0.200 4.841 4.640 0.002 0.000 0.222 49 D C -0.968 175.329 176.300 -0.005 0.000 1.142 49 D CA -0.208 53.741 54.000 -0.084 0.000 0.973 49 D CB -0.457 40.341 40.800 -0.003 0.000 1.025 49 D HN 0.041 nan 8.370 nan 0.000 0.519 50 F N 0.587 120.580 119.950 0.071 0.000 2.375 50 F HA 0.186 4.714 4.527 0.001 0.000 0.333 50 F C 2.131 177.978 175.800 0.078 0.000 1.104 50 F CA -0.987 57.025 58.000 0.019 0.000 1.149 50 F CB 1.263 40.186 39.000 -0.128 0.000 1.190 50 F HN 0.153 nan 8.300 nan 0.000 0.533 51 S N 0.080 115.939 115.700 0.265 0.000 2.356 51 S HA 0.005 4.476 4.470 0.002 0.000 0.219 51 S C 0.812 175.532 174.600 0.201 0.000 1.036 51 S CA 0.000 58.309 58.200 0.180 0.000 0.965 51 S CB -0.559 62.714 63.200 0.122 0.000 0.864 51 S HN 0.288 nan 8.310 nan 0.000 0.471 52 V N 4.064 124.101 119.914 0.205 0.000 2.872 52 V HA -0.004 4.117 4.120 0.002 0.000 0.302 52 V C 0.662 176.920 176.094 0.273 0.000 1.166 52 V CA 0.137 62.559 62.300 0.203 0.000 1.298 52 V CB 0.063 31.989 31.823 0.172 0.000 0.894 52 V HN 0.688 nan 8.190 nan 0.000 0.509 53 S N 4.477 120.256 115.700 0.132 0.000 2.579 53 S HA 0.315 4.786 4.470 0.002 0.000 0.275 53 S C 0.258 174.721 174.600 -0.228 0.000 1.345 53 S CA -0.292 57.917 58.200 0.015 0.000 1.031 53 S CB 0.859 64.060 63.200 0.002 0.000 0.892 53 S HN 1.060 nan 8.310 nan 0.000 0.529 54 S N 1.243 116.661 115.700 -0.471 0.000 2.681 54 S HA 0.603 5.074 4.470 0.002 0.000 0.270 54 S C -2.650 171.683 174.600 -0.446 0.000 1.209 54 S CA -1.314 56.308 58.200 -0.964 0.000 0.988 54 S CB -0.529 62.099 63.200 -0.953 0.000 1.006 54 S HN 0.615 nan 8.310 nan 0.000 0.558 55 P HA 0.307 nan 4.420 nan 0.000 0.272 55 P C -1.379 175.475 177.300 -0.743 0.000 1.223 55 P CA -0.177 62.595 63.100 -0.547 0.000 0.784 55 P CB 0.010 31.481 31.700 -0.382 0.000 0.923 56 Y N 0.178 120.162 120.300 -0.528 0.000 2.487 56 Y HA 0.515 5.066 4.550 0.001 0.000 0.337 56 Y C 0.338 175.673 175.900 -0.943 0.000 1.076 56 Y CA -0.195 57.591 58.100 -0.523 0.000 1.115 56 Y CB 1.303 39.667 38.460 -0.160 0.000 1.235 56 Y HN 0.316 nan 8.280 nan 0.000 0.468 60 P HA 0.183 nan 4.420 nan 0.000 0.268 60 P C -0.429 176.424 177.300 -0.744 0.000 1.205 60 P CA 0.404 62.844 63.100 -1.101 0.000 0.771 60 P CB 0.951 31.726 31.700 -1.541 0.000 0.858 61 I N 3.592 123.879 120.570 -0.472 0.000 2.362 61 I HA 0.271 4.441 4.170 0.002 0.000 0.289 61 I C -0.832 175.155 176.117 -0.218 0.000 0.994 61 I CA -0.902 60.177 61.300 -0.368 0.000 1.158 61 I CB 0.580 38.235 38.000 -0.575 0.000 1.315 61 I HN 0.070 nan 8.210 nan 0.000 0.451 62 L N 7.152 128.340 121.223 -0.058 0.000 2.276 62 L HA 0.269 4.610 4.340 0.002 0.000 0.286 62 L C 1.510 178.512 176.870 0.220 0.000 1.061 62 L CA -0.322 54.559 54.840 0.068 0.000 0.807 62 L CB 1.831 43.922 42.059 0.053 0.000 1.177 62 L HN 0.777 nan 8.230 nan 0.000 0.429 63 S N 0.498 116.322 115.700 0.206 0.000 2.399 63 S HA -0.204 4.267 4.470 0.002 0.000 0.231 63 S C 1.930 176.581 174.600 0.086 0.000 1.022 63 S CA 1.194 59.485 58.200 0.151 0.000 0.983 63 S CB -0.306 62.923 63.200 0.049 0.000 0.803 63 S HN 0.810 nan 8.310 nan 0.000 0.480 64 S N 1.207 116.954 115.700 0.077 0.000 2.493 64 S HA 0.179 4.650 4.470 0.002 0.000 0.243 64 S C 1.815 176.453 174.600 0.063 0.000 0.991 64 S CA 1.328 59.560 58.200 0.053 0.000 0.957 64 S CB -1.163 62.063 63.200 0.043 0.000 0.756 64 S HN 1.636 nan 8.310 nan 0.000 0.521 65 G N 0.238 109.098 108.800 0.100 0.000 2.241 65 G HA2 -0.230 3.731 3.960 0.002 0.000 0.244 65 G HA3 -0.230 3.731 3.960 0.002 0.000 0.244 65 G C -0.169 174.781 174.900 0.084 0.000 0.998 65 G CA 0.159 45.318 45.100 0.098 0.000 0.621 65 G HN 0.603 nan 8.290 nan 0.000 0.519 66 D N 0.750 121.193 120.400 0.071 0.000 2.382 66 D HA 0.462 5.102 4.640 0.002 0.000 0.245 66 D C 0.855 177.201 176.300 0.077 0.000 1.120 66 D CA -0.099 53.937 54.000 0.060 0.000 0.890 66 D CB 1.494 42.318 40.800 0.040 0.000 1.201 66 D HN 0.151 nan 8.370 nan 0.000 0.433 67 V N 4.297 124.266 119.914 0.092 0.000 2.555 67 V HA -0.083 4.037 4.120 0.002 0.000 0.286 67 V C 0.236 176.420 176.094 0.150 0.000 1.044 67 V CA -0.417 61.980 62.300 0.161 0.000 1.026 67 V CB 0.354 32.288 31.823 0.186 0.000 0.981 67 V HN 0.435 nan 8.190 nan 0.000 0.480 68 Y N 4.798 125.094 120.300 -0.008 0.000 2.805 68 Y HA 0.065 4.616 4.550 0.001 0.000 0.331 68 Y C 1.120 177.025 175.900 0.008 0.000 1.241 68 Y CA 0.538 58.519 58.100 -0.198 0.000 1.546 68 Y CB 0.622 38.603 38.460 -0.798 0.000 1.248 68 Y HN 0.695 nan 8.280 nan 0.000 0.559 69 S N 3.095 118.453 115.700 -0.570 0.000 2.835 69 S HA 0.453 4.924 4.470 0.002 0.000 0.248 69 S C 0.763 175.065 174.600 -0.497 0.000 1.070 69 S CA -0.234 57.753 58.200 -0.356 0.000 1.090 69 S CB 0.222 63.350 63.200 -0.121 0.000 0.978 69 S HN 1.542 nan 8.310 nan 0.000 0.510 70 G N 0.007 108.188 108.800 -1.032 0.000 2.179 70 G HA2 -0.113 3.848 3.960 0.002 0.000 0.220 70 G HA3 -0.113 3.848 3.960 0.002 0.000 0.220 70 G C 0.544 175.274 174.900 -0.282 0.000 0.990 70 G CA -0.049 44.738 45.100 -0.522 0.000 0.646 70 G HN 1.002 nan 8.290 nan 0.000 0.517 71 G N 0.396 109.019 108.800 -0.296 0.000 3.329 71 G HA2 0.595 4.556 3.960 0.002 0.000 0.180 71 G HA3 0.595 4.556 3.960 0.002 0.000 0.180 71 G C 0.782 175.781 174.900 0.166 0.000 1.640 71 G CA 0.886 45.975 45.100 -0.019 0.000 1.018 71 G HN 1.608 nan 8.290 nan 0.000 0.581 72 S N 1.420 117.211 115.700 0.152 0.000 2.528 72 S HA 0.338 4.809 4.470 0.002 0.000 0.277 72 S C -1.277 173.444 174.600 0.202 0.000 1.297 72 S CA -0.720 57.581 58.200 0.169 0.000 1.052 72 S CB 1.906 65.164 63.200 0.097 0.000 0.917 72 S HN 0.408 nan 8.310 nan 0.000 0.492 73 P HA 0.151 nan 4.420 nan 0.000 0.233 73 P C 1.078 178.262 177.300 -0.193 0.000 1.167 73 P CA 1.039 63.947 63.100 -0.319 0.000 0.770 73 P CB -0.695 30.697 31.700 -0.514 0.000 0.837 74 G N 0.493 109.276 108.800 -0.027 0.000 2.645 74 G HA2 -0.168 3.793 3.960 0.002 0.000 0.239 74 G HA3 -0.168 3.793 3.960 0.002 0.000 0.239 74 G C 0.863 175.787 174.900 0.041 0.000 1.331 74 G CA 0.049 45.157 45.100 0.012 0.000 0.890 74 G HN 0.384 nan 8.290 nan 0.000 0.572 75 A N -0.906 121.954 122.820 0.067 0.000 2.169 75 A HA 0.442 4.763 4.320 0.002 0.000 0.210 75 A C 0.694 178.313 177.584 0.058 0.000 1.168 75 A CA 1.617 53.725 52.037 0.118 0.000 0.813 75 A CB 0.068 19.152 19.000 0.139 0.000 0.861 75 A HN 0.641 nan 8.150 nan 0.000 0.481 76 D N 0.413 120.807 120.400 -0.011 0.000 2.181 76 D HA 0.595 5.236 4.640 0.002 0.000 0.248 76 D C -0.089 176.063 176.300 -0.246 0.000 1.020 76 D CA -0.112 53.839 54.000 -0.081 0.000 0.891 76 D CB 1.052 41.836 40.800 -0.028 0.000 1.187 76 D HN 0.048 nan 8.370 nan 0.000 0.443 77 R N 0.377 120.688 120.500 -0.315 0.000 2.740 77 R HA 0.538 4.879 4.340 0.002 0.000 0.273 77 R C -1.098 174.950 176.300 -0.420 0.000 0.998 77 R CA -0.977 54.874 56.100 -0.415 0.000 0.900 77 R CB 1.653 31.641 30.300 -0.520 0.000 1.223 77 R HN 0.195 nan 8.270 nan 0.000 0.466 78 V N 2.108 121.826 119.914 -0.326 0.000 2.439 78 V HA 0.393 4.514 4.120 0.002 0.000 0.282 78 V C -0.192 175.758 176.094 -0.240 0.000 1.039 78 V CA -0.600 61.547 62.300 -0.255 0.000 0.913 78 V CB 1.924 33.692 31.823 -0.091 0.000 0.983 78 V HN 0.404 nan 8.190 nan 0.000 0.460 79 V N 6.343 126.026 119.914 -0.384 0.000 2.555 79 V HA 0.673 4.794 4.120 0.002 0.000 0.302 79 V C -0.501 175.416 176.094 -0.295 0.000 1.038 79 V CA -0.559 61.439 62.300 -0.503 0.000 0.887 79 V CB 1.376 32.682 31.823 -0.863 0.000 0.991 79 V HN 0.799 nan 8.190 nan 0.000 0.434 80 F N 2.240 122.106 119.950 -0.139 0.000 2.664 80 F HA 0.858 5.385 4.527 0.001 0.000 0.317 80 F C -0.569 175.291 175.800 0.099 0.000 1.108 80 F CA -1.240 56.724 58.000 -0.061 0.000 0.957 80 F CB 1.332 40.296 39.000 -0.060 0.000 1.365 80 F HN 0.506 nan 8.300 nan 0.000 0.475 81 N N -0.723 118.159 118.700 0.304 0.000 2.671 81 N HA 0.279 5.020 4.740 0.002 0.000 0.303 81 N C 0.242 176.001 175.510 0.415 0.000 1.277 81 N CA -0.559 52.634 53.050 0.239 0.000 0.933 81 N CB 0.239 38.790 38.487 0.107 0.000 1.190 81 N HN 0.671 nan 8.380 nan 0.000 0.600 82 E N -0.403 120.012 120.200 0.360 0.000 2.204 82 E HA -0.119 4.232 4.350 0.002 0.000 0.195 82 E C 0.307 177.146 176.600 0.399 0.000 0.990 82 E CA 1.023 57.699 56.400 0.459 0.000 0.821 82 E CB -0.481 29.416 29.700 0.329 0.000 0.750 82 E HN 0.637 nan 8.360 nan 0.000 0.477 83 N N 1.027 119.834 118.700 0.177 0.000 2.398 83 N HA -0.018 4.723 4.740 0.002 0.000 0.188 83 N C -0.101 175.307 175.510 -0.171 0.000 1.122 83 N CA 0.021 53.100 53.050 0.048 0.000 0.866 83 N CB 0.003 38.507 38.487 0.028 0.000 0.970 83 N HN 0.152 nan 8.380 nan 0.000 0.462 84 N N 0.886 119.400 118.700 -0.310 0.000 2.780 84 N HA -0.187 4.553 4.740 0.002 0.000 0.247 84 N C -1.353 173.977 175.510 -0.299 0.000 1.076 84 N CA 0.017 52.639 53.050 -0.713 0.000 0.688 84 N CB -0.602 36.981 38.487 -1.506 0.000 0.957 84 N HN 0.397 nan 8.380 nan 0.000 0.551 85 Q N 0.683 120.433 119.800 -0.085 0.000 2.306 85 Q HA 0.464 4.805 4.340 0.002 0.000 0.265 85 Q C -0.252 175.750 176.000 0.002 0.000 1.022 85 Q CA -0.890 54.885 55.803 -0.048 0.000 0.853 85 Q CB 2.147 30.878 28.738 -0.010 0.000 1.327 85 Q HN 0.298 nan 8.270 nan 0.000 0.449 86 L N 1.520 122.721 121.223 -0.037 0.000 2.418 86 L HA 0.202 4.543 4.340 0.002 0.000 0.274 86 L C 0.403 177.198 176.870 -0.125 0.000 1.135 86 L CA 0.564 55.362 54.840 -0.071 0.000 0.870 86 L CB 0.548 42.551 42.059 -0.093 0.000 1.154 86 L HN 0.894 nan 8.230 nan 0.000 0.462 87 A N 3.774 126.433 122.820 -0.269 0.000 1.887 87 A HA 0.645 4.966 4.320 0.002 0.000 0.212 87 A C 0.967 178.142 177.584 -0.682 0.000 1.198 87 A CA 0.912 52.622 52.037 -0.546 0.000 0.628 87 A CB -0.473 17.912 19.000 -1.024 0.000 0.847 87 A HN 0.949 nan 8.150 nan 0.000 0.449 88 G N -2.709 105.686 108.800 -0.676 0.000 2.320 88 G HA2 0.456 4.417 3.960 0.002 0.000 0.296 88 G HA3 0.456 4.417 3.960 0.002 0.000 0.296 88 G C -1.906 172.671 174.900 -0.538 0.000 1.306 88 G CA 0.081 44.895 45.100 -0.476 0.000 0.836 88 G HN 0.612 nan 8.290 nan 0.000 0.517 89 V N 1.082 120.720 119.914 -0.460 0.000 2.525 89 V HA 0.680 4.801 4.120 0.002 0.000 0.299 89 V C 0.146 176.040 176.094 -0.334 0.000 1.034 89 V CA -0.506 61.515 62.300 -0.465 0.000 0.863 89 V CB 0.929 32.390 31.823 -0.603 0.000 0.999 89 V HN 0.987 nan 8.190 nan 0.000 0.423 90 I N 1.389 121.738 120.570 -0.369 0.000 3.108 90 I HA 0.994 5.165 4.170 0.002 0.000 0.312 90 I C -0.468 175.593 176.117 -0.093 0.000 1.095 90 I CA -0.523 60.610 61.300 -0.279 0.000 1.000 90 I CB 2.710 40.420 38.000 -0.484 0.000 1.229 90 I HN 0.561 nan 8.210 nan 0.000 0.454 91 T N -0.563 114.087 114.554 0.160 0.000 2.889 91 T HA 0.384 4.735 4.350 0.002 0.000 0.315 91 T C 0.099 174.971 174.700 0.287 0.000 1.291 91 T CA -0.361 61.880 62.100 0.235 0.000 1.028 91 T CB 1.185 70.128 68.868 0.125 0.000 1.235 91 T HN 0.729 nan 8.240 nan 0.000 0.491 92 H N 1.613 120.769 119.070 0.144 0.000 2.470 92 H HA 0.141 4.698 4.556 0.002 0.000 0.289 92 H C 0.873 176.190 175.328 -0.018 0.000 1.033 92 H CA 0.910 56.886 56.048 -0.121 0.000 1.331 92 H CB -0.167 29.486 29.762 -0.181 0.000 1.414 92 H HN 0.515 nan 8.280 nan 0.000 0.545 93 T N 0.760 115.405 114.554 0.152 0.000 2.758 93 T HA 0.245 4.596 4.350 0.002 0.000 0.281 93 T C 1.246 176.000 174.700 0.090 0.000 0.963 93 T CA 0.950 63.111 62.100 0.101 0.000 1.201 93 T CB 0.005 68.926 68.868 0.087 0.000 0.906 93 T HN 0.656 nan 8.240 nan 0.000 0.528 94 G N 2.121 110.963 108.800 0.070 0.000 2.194 94 G HA2 -0.022 3.939 3.960 0.002 0.000 0.236 94 G HA3 -0.022 3.939 3.960 0.002 0.000 0.236 94 G C 0.177 175.123 174.900 0.075 0.000 0.987 94 G CA -0.191 44.949 45.100 0.066 0.000 0.635 94 G HN 1.124 nan 8.290 nan 0.000 0.520 95 A N 0.146 123.016 122.820 0.083 0.000 2.306 95 A HA 0.905 5.226 4.320 0.002 0.000 0.330 95 A C 0.610 178.215 177.584 0.035 0.000 1.146 95 A CA 0.773 52.861 52.037 0.086 0.000 0.827 95 A CB 1.163 20.245 19.000 0.138 0.000 1.178 95 A HN 1.840 nan 8.150 nan 0.000 0.490 96 S N 0.708 116.424 115.700 0.027 0.000 2.713 96 S HA 0.755 5.226 4.470 0.002 0.000 0.283 96 S C 0.938 175.520 174.600 -0.029 0.000 1.161 96 S CA 0.219 58.416 58.200 -0.005 0.000 0.999 96 S CB 0.770 63.971 63.200 0.002 0.000 1.039 96 S HN 2.663 nan 8.310 nan 0.000 0.548 97 G N 2.159 110.929 108.800 -0.049 0.000 2.611 97 G HA2 -0.354 3.607 3.960 0.002 0.000 0.301 97 G HA3 -0.354 3.607 3.960 0.002 0.000 0.301 97 G C 0.140 174.962 174.900 -0.130 0.000 1.233 97 G CA 0.547 45.605 45.100 -0.069 0.000 0.993 97 G HN 1.608 nan 8.290 nan 0.000 0.553 98 N N 1.365 119.993 118.700 -0.121 0.000 2.328 98 N HA 0.142 4.883 4.740 0.002 0.000 0.247 98 N C 0.207 175.648 175.510 -0.115 0.000 1.165 98 N CA 0.278 53.199 53.050 -0.214 0.000 0.873 98 N CB -0.438 37.964 38.487 -0.142 0.000 1.125 98 N HN 0.733 nan 8.380 nan 0.000 0.513 99 N N -0.348 118.331 118.700 -0.035 0.000 2.364 99 N HA 0.343 5.084 4.740 0.002 0.000 0.264 99 N C -1.122 174.409 175.510 0.035 0.000 1.263 99 N CA -0.228 52.879 53.050 0.095 0.000 0.959 99 N CB 0.539 39.095 38.487 0.115 0.000 1.204 99 N HN -0.060 nan 8.380 nan 0.000 0.550 100 F N 0.267 120.446 119.950 0.383 0.000 2.546 100 F HA 0.424 4.952 4.527 0.002 0.000 0.320 100 F C 0.190 176.269 175.800 0.466 0.000 1.076 100 F CA -0.861 57.356 58.000 0.361 0.000 0.928 100 F CB 1.439 40.653 39.000 0.356 0.000 1.189 100 F HN 0.059 nan 8.300 nan 0.000 0.465 101 V N -1.306 118.894 119.914 0.477 0.000 2.919 101 V HA 0.616 4.737 4.120 0.002 0.000 0.316 101 V C -0.390 175.708 176.094 0.008 0.000 1.077 101 V CA -0.993 61.497 62.300 0.318 0.000 0.977 101 V CB 1.731 33.680 31.823 0.210 0.000 1.039 101 V HN 0.769 nan 8.190 nan 0.000 0.441 102 E N 0.420 120.511 120.200 -0.182 0.000 2.373 102 E HA 0.367 4.718 4.350 0.002 0.000 0.263 102 E C -0.953 175.608 176.600 -0.065 0.000 1.073 102 E CA -0.458 55.770 56.400 -0.287 0.000 0.894 102 E CB 1.383 30.907 29.700 -0.294 0.000 1.008 102 E HN 0.854 nan 8.360 nan 0.000 0.420 103 c N 2.359 120.941 118.600 -0.030 0.000 2.388 103 c HA 0.359 4.929 4.570 0.002 0.000 0.362 103 c C 0.791 174.955 174.090 0.123 0.000 1.266 103 c CA -0.560 55.815 56.329 0.076 0.000 2.028 103 c CB -0.010 42.569 42.510 0.115 0.000 2.440 103 c HN 0.707 nan 8.230 nan 0.000 0.547 104 T N 0.000 114.613 114.554 0.099 0.000 3.816 104 T HA 0.000 4.351 4.350 0.002 0.000 0.228 104 T CA 0.000 62.136 62.100 0.060 0.000 1.349 104 T CB 0.000 68.888 68.868 0.033 0.000 0.612 104 T HN 0.000 nan 8.240 nan 0.000 0.658