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 1rn1_1_B DATA FIRST_RESID 2 DATA SEQUENCE cDYTcGSNcY SSSDVSTAQA AGYQLHEDGE TVGSNSYPHK YNNYEGFDFS DATA SEQUENCE VSSPYYEWPI LSSGDVYSGG SPGADRVVFN ENNQLAGVIT HTGASGNNFV DATA SEQUENCE EcT 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 2 c HA 0.000 nan 4.570 nan 0.000 0.325 2 c C 0.000 174.059 174.090 -0.052 0.000 1.270 2 c CA 0.000 56.319 56.329 -0.017 0.000 1.963 2 c CB 0.000 42.502 42.510 -0.013 0.000 2.134 3 D N 0.113 120.490 120.400 -0.039 0.000 2.144 3 D HA -0.032 4.608 4.640 0.000 0.000 0.200 3 D C -0.203 175.833 176.300 -0.442 0.000 0.978 3 D CA 1.914 55.788 54.000 -0.210 0.000 0.833 3 D CB 0.205 40.959 40.800 -0.077 0.000 0.961 3 D HN 0.713 nan 8.370 nan 0.000 0.470 4 Y N -0.770 119.564 120.300 0.056 0.000 2.361 4 Y HA 0.279 4.830 4.550 0.000 0.000 0.328 4 Y C -0.353 175.591 175.900 0.073 0.000 1.044 4 Y CA -0.775 57.369 58.100 0.073 0.000 1.085 4 Y CB 2.020 40.546 38.460 0.109 0.000 1.194 4 Y HN -0.427 nan 8.280 nan 0.000 0.438 5 T N 2.947 117.597 114.554 0.160 0.000 2.770 5 T HA 0.323 4.673 4.350 0.000 0.000 0.297 5 T C -0.670 174.093 174.700 0.105 0.000 0.997 5 T CA -0.328 61.818 62.100 0.076 0.000 0.949 5 T CB -0.033 68.850 68.868 0.026 0.000 0.941 5 T HN 0.686 nan 8.240 nan 0.000 0.457 6 c N 4.531 123.188 118.600 0.095 0.000 2.288 6 c HA 0.729 5.299 4.570 0.000 0.000 0.328 6 c C 1.591 175.717 174.090 0.060 0.000 1.071 6 c CA -0.348 56.051 56.329 0.116 0.000 1.594 6 c CB -1.368 41.272 42.510 0.217 0.000 1.700 6 c HN 1.287 nan 8.230 nan 0.000 0.436 7 G N 3.229 112.056 108.800 0.046 0.000 2.556 7 G HA2 -0.317 3.643 3.960 0.000 0.000 0.283 7 G HA3 -0.317 3.643 3.960 0.000 0.000 0.283 7 G C 1.168 176.067 174.900 -0.002 0.000 1.177 7 G CA 0.638 45.755 45.100 0.028 0.000 0.978 7 G HN 1.250 nan 8.290 nan 0.000 0.554 8 S N 0.967 116.662 115.700 -0.009 0.000 2.650 8 S HA 0.183 4.653 4.470 0.000 0.000 0.219 8 S C 0.620 175.172 174.600 -0.080 0.000 0.960 8 S CA 0.916 59.096 58.200 -0.034 0.000 0.925 8 S CB -0.227 62.961 63.200 -0.021 0.000 0.775 8 S HN 0.625 nan 8.310 nan 0.000 0.525 9 N N 1.438 120.070 118.700 -0.113 0.000 2.421 9 N HA 0.360 5.100 4.740 0.000 0.000 0.285 9 N C -1.307 173.945 175.510 -0.430 0.000 1.027 9 N CA -0.384 52.488 53.050 -0.296 0.000 0.918 9 N CB 1.496 39.804 38.487 -0.298 0.000 1.152 9 N HN 0.343 nan 8.380 nan 0.000 0.485 10 c N 4.320 122.603 118.600 -0.528 0.000 2.340 10 c HA 0.617 5.187 4.570 0.000 0.000 0.323 10 c C -1.210 172.615 174.090 -0.441 0.000 1.260 10 c CA -0.619 55.503 56.329 -0.345 0.000 1.464 10 c CB -1.433 40.977 42.510 -0.167 0.000 2.156 10 c HN 0.616 nan 8.230 nan 0.000 0.476 11 Y N 3.639 123.992 120.300 0.089 0.000 2.468 11 Y HA 0.589 5.139 4.550 0.000 0.000 0.342 11 Y C 0.857 176.842 175.900 0.142 0.000 1.021 11 Y CA -0.342 57.816 58.100 0.097 0.000 1.079 11 Y CB 1.871 40.379 38.460 0.079 0.000 1.226 11 Y HN 0.784 nan 8.280 nan 0.000 0.460 12 S N -0.402 115.454 115.700 0.261 0.000 2.672 12 S HA 0.253 4.723 4.470 0.000 0.000 0.276 12 S C 0.820 175.555 174.600 0.225 0.000 1.207 12 S CA -0.520 57.790 58.200 0.184 0.000 1.002 12 S CB 1.468 64.734 63.200 0.109 0.000 0.998 12 S HN 0.633 nan 8.310 nan 0.000 0.542 13 S N 1.112 116.923 115.700 0.185 0.000 2.440 13 S HA -0.111 4.359 4.470 0.000 0.000 0.238 13 S C 2.077 176.738 174.600 0.101 0.000 1.010 13 S CA 1.382 59.693 58.200 0.184 0.000 0.972 13 S CB -0.631 62.642 63.200 0.121 0.000 0.774 13 S HN 0.921 nan 8.310 nan 0.000 0.501 14 S N 1.118 116.866 115.700 0.081 0.000 2.446 14 S HA -0.017 4.453 4.470 0.000 0.000 0.225 14 S C 1.261 175.891 174.600 0.050 0.000 1.016 14 S CA 0.472 58.701 58.200 0.049 0.000 0.943 14 S CB -0.212 63.011 63.200 0.039 0.000 0.786 14 S HN 0.261 nan 8.310 nan 0.000 0.508 15 D N 2.047 122.496 120.400 0.081 0.000 2.084 15 D HA -0.047 4.594 4.640 0.000 0.000 0.194 15 D C 2.149 178.456 176.300 0.012 0.000 0.990 15 D CA 1.216 55.268 54.000 0.088 0.000 0.826 15 D CB -0.552 40.368 40.800 0.199 0.000 0.971 15 D HN 0.315 nan 8.370 nan 0.000 0.453 16 V N 1.391 121.298 119.914 -0.012 0.000 2.295 16 V HA -0.239 3.881 4.120 0.000 0.000 0.246 16 V C 2.663 178.712 176.094 -0.074 0.000 1.049 16 V CA 2.059 64.291 62.300 -0.113 0.000 1.024 16 V CB -0.782 30.928 31.823 -0.188 0.000 0.648 16 V HN 0.273 nan 8.190 nan 0.000 0.447 17 S N -0.436 115.241 115.700 -0.038 0.000 2.382 17 S HA -0.232 4.238 4.470 0.000 0.000 0.228 17 S C 1.924 176.491 174.600 -0.055 0.000 1.027 17 S CA 1.982 60.150 58.200 -0.054 0.000 0.991 17 S CB -0.834 62.345 63.200 -0.035 0.000 0.823 17 S HN 0.579 nan 8.310 nan 0.000 0.469 18 T N 2.633 117.174 114.554 -0.022 0.000 2.708 18 T HA 0.072 4.422 4.350 0.000 0.000 0.266 18 T C 2.233 176.940 174.700 0.010 0.000 1.037 18 T CA 1.494 63.591 62.100 -0.005 0.000 1.146 18 T CB -0.858 68.025 68.868 0.026 0.000 0.865 18 T HN 0.653 nan 8.240 nan 0.000 0.435 19 A N 1.092 123.938 122.820 0.042 0.000 1.898 19 A HA -0.141 4.179 4.320 0.000 0.000 0.216 19 A C 2.291 179.908 177.584 0.054 0.000 1.181 19 A CA 1.800 53.941 52.037 0.173 0.000 0.620 19 A CB -0.762 18.327 19.000 0.148 0.000 0.819 19 A HN 0.556 nan 8.150 nan 0.000 0.442 20 Q N -0.453 119.309 119.800 -0.062 0.000 2.061 20 Q HA -0.165 4.175 4.340 0.000 0.000 0.204 20 Q C 2.218 177.960 176.000 -0.430 0.000 0.984 20 Q CA 1.764 57.422 55.803 -0.242 0.000 0.846 20 Q CB -0.362 28.259 28.738 -0.193 0.000 0.902 20 Q HN 0.591 nan 8.270 nan 0.000 0.421 21 A N 0.759 123.414 122.820 -0.275 0.000 1.883 21 A HA -0.158 4.162 4.320 0.000 0.000 0.217 21 A C 2.274 179.697 177.584 -0.268 0.000 1.186 21 A CA 1.888 53.783 52.037 -0.237 0.000 0.624 21 A CB -1.023 17.893 19.000 -0.140 0.000 0.822 21 A HN 0.578 nan 8.150 nan 0.000 0.444 22 A N -0.662 121.992 122.820 -0.277 0.000 1.873 22 A HA 0.161 4.481 4.320 0.000 0.000 0.215 22 A C 2.425 179.577 177.584 -0.721 0.000 1.186 22 A CA 1.897 53.733 52.037 -0.336 0.000 0.616 22 A CB -1.364 17.573 19.000 -0.105 0.000 0.823 22 A HN 0.732 nan 8.150 nan 0.000 0.442 23 G N -2.042 106.046 108.800 -1.186 0.000 2.408 23 G HA2 -0.231 3.730 3.960 0.000 0.000 0.217 23 G HA3 -0.231 3.730 3.960 0.000 0.000 0.217 23 G C 1.554 176.046 174.900 -0.680 0.000 1.150 23 G CA 1.189 45.403 45.100 -1.477 0.000 0.776 23 G HN 0.551 nan 8.290 nan 0.000 0.542 24 Y N 0.930 120.645 120.300 -0.975 0.000 2.242 24 Y HA -0.128 4.422 4.550 0.000 0.000 0.291 24 Y C 2.946 178.656 175.900 -0.318 0.000 1.137 24 Y CA 2.059 59.724 58.100 -0.724 0.000 1.181 24 Y CB -0.134 37.831 38.460 -0.825 0.000 0.989 24 Y HN 0.283 nan 8.280 nan 0.000 0.527 25 Q N 0.506 120.121 119.800 -0.309 0.000 2.084 25 Q HA -0.155 4.185 4.340 0.000 0.000 0.202 25 Q C 2.058 177.890 176.000 -0.279 0.000 0.978 25 Q CA 2.126 57.780 55.803 -0.247 0.000 0.844 25 Q CB -0.593 28.047 28.738 -0.164 0.000 0.898 25 Q HN 0.640 nan 8.270 nan 0.000 0.426 26 L N -0.354 120.698 121.223 -0.286 0.000 2.083 26 L HA -0.204 4.136 4.340 0.000 0.000 0.209 26 L C 2.665 179.427 176.870 -0.180 0.000 1.083 26 L CA 1.597 56.323 54.840 -0.191 0.000 0.752 26 L CB -0.773 41.190 42.059 -0.160 0.000 0.899 26 L HN 0.479 nan 8.230 nan 0.000 0.433 27 H N 0.514 119.400 119.070 -0.306 0.000 2.319 27 H HA -0.259 4.297 4.556 0.000 0.000 0.299 27 H C 2.188 177.286 175.328 -0.384 0.000 1.092 27 H CA 2.232 58.078 56.048 -0.338 0.000 1.302 27 H CB 0.256 29.771 29.762 -0.412 0.000 1.373 27 H HN 0.467 nan 8.280 nan 0.000 0.497 28 E N 0.076 119.893 120.200 -0.638 0.000 2.077 28 E HA -0.162 4.188 4.350 0.000 0.000 0.193 28 E C 1.471 177.858 176.600 -0.354 0.000 0.989 28 E CA 1.647 57.714 56.400 -0.555 0.000 0.800 28 E CB 0.011 29.404 29.700 -0.513 0.000 0.746 28 E HN 0.450 nan 8.360 nan 0.000 0.452 29 D N -0.586 119.651 120.400 -0.270 0.000 2.347 29 D HA 0.046 4.686 4.640 0.000 0.000 0.215 29 D C 0.882 177.086 176.300 -0.160 0.000 0.976 29 D CA 1.051 54.946 54.000 -0.176 0.000 0.884 29 D CB 0.328 41.053 40.800 -0.125 0.000 0.915 29 D HN 0.401 nan 8.370 nan 0.000 0.526 30 G N 1.459 110.134 108.800 -0.208 0.000 2.225 30 G HA2 -0.277 3.683 3.960 0.000 0.000 0.264 30 G HA3 -0.277 3.683 3.960 0.000 0.000 0.264 30 G C -0.089 174.771 174.900 -0.067 0.000 1.060 30 G CA 0.025 45.030 45.100 -0.158 0.000 0.833 30 G HN 0.337 nan 8.290 nan 0.000 0.498 31 E N -0.361 119.810 120.200 -0.049 0.000 2.235 31 E HA 0.754 5.104 4.350 0.000 0.000 0.265 31 E C 0.368 177.018 176.600 0.083 0.000 0.940 31 E CA -0.201 56.209 56.400 0.016 0.000 0.819 31 E CB 1.824 31.527 29.700 0.004 0.000 1.206 31 E HN 0.455 nan 8.360 nan 0.000 0.409 32 T N -2.324 112.310 114.554 0.133 0.000 2.841 32 T HA 0.667 5.018 4.350 0.000 0.000 0.296 32 T C -1.092 173.766 174.700 0.264 0.000 1.166 32 T CA -0.813 61.429 62.100 0.238 0.000 1.007 32 T CB 1.639 70.635 68.868 0.214 0.000 1.253 32 T HN 0.274 nan 8.240 nan 0.000 0.511 33 V N -0.156 119.990 119.914 0.386 0.000 2.932 33 V HA 0.812 4.932 4.120 0.000 0.000 0.307 33 V C -0.020 176.309 176.094 0.392 0.000 1.147 33 V CA 0.979 63.476 62.300 0.327 0.000 0.951 33 V CB 1.095 33.114 31.823 0.328 0.000 1.031 33 V HN 2.146 nan 8.190 nan 0.000 0.426 34 G N 3.831 112.785 108.800 0.256 0.000 2.629 34 G HA2 -0.013 3.947 3.960 0.000 0.000 0.686 34 G HA3 -0.013 3.947 3.960 0.000 0.000 0.686 34 G C 0.599 175.623 174.900 0.206 0.000 1.232 34 G CA 0.362 45.648 45.100 0.311 0.000 0.803 34 G HN 2.097 nan 8.290 nan 0.000 0.638 35 S N -0.111 115.694 115.700 0.175 0.000 2.399 35 S HA -0.123 4.347 4.470 0.000 0.000 0.231 35 S C 1.617 176.242 174.600 0.041 0.000 1.022 35 S CA 1.845 60.104 58.200 0.097 0.000 0.983 35 S CB -0.116 63.136 63.200 0.086 0.000 0.803 35 S HN 0.658 nan 8.310 nan 0.000 0.480 36 N N 1.425 120.125 118.700 0.000 0.000 2.398 36 N HA 0.201 4.942 4.740 0.000 0.000 0.188 36 N C -0.430 174.881 175.510 -0.332 0.000 1.122 36 N CA 0.517 53.435 53.050 -0.219 0.000 0.866 36 N CB -0.070 38.203 38.487 -0.356 0.000 0.970 36 N HN 0.366 nan 8.380 nan 0.000 0.462 37 S N 0.635 116.265 115.700 -0.117 0.000 3.527 37 S HA -0.214 4.256 4.470 0.000 0.000 0.409 37 S C -0.661 174.001 174.600 0.104 0.000 0.900 37 S CA 0.245 58.469 58.200 0.040 0.000 1.320 37 S CB -1.800 61.425 63.200 0.042 0.000 0.915 37 S HN 0.317 nan 8.310 nan 0.000 0.575 38 Y N 1.601 122.127 120.300 0.377 0.000 2.320 38 Y HA 0.482 5.032 4.550 0.000 0.000 0.324 38 Y C -1.603 174.653 175.900 0.594 0.000 1.190 38 Y CA -2.149 56.206 58.100 0.426 0.000 1.215 38 Y CB 0.555 39.147 38.460 0.221 0.000 1.221 38 Y HN 0.159 nan 8.280 nan 0.000 0.486 39 P HA 0.141 nan 4.420 nan 0.000 0.279 39 P C -1.191 176.375 177.300 0.443 0.000 1.239 39 P CA -0.009 63.456 63.100 0.608 0.000 0.789 39 P CB 1.052 33.050 31.700 0.497 0.000 0.933 40 H N -0.382 118.917 119.070 0.382 0.000 2.834 40 H HA 0.590 5.146 4.556 0.000 0.000 0.369 40 H C -0.401 175.089 175.328 0.270 0.000 1.174 40 H CA -1.508 54.711 56.048 0.285 0.000 1.165 40 H CB 0.739 30.578 29.762 0.128 0.000 1.820 40 H HN 0.172 nan 8.280 nan 0.000 0.558 41 K N 0.873 121.533 120.400 0.433 0.000 2.489 41 K HA 0.056 4.376 4.320 0.000 0.000 0.278 41 K C -1.347 175.370 176.600 0.196 0.000 1.000 41 K CA -0.038 56.275 56.287 0.045 0.000 1.012 41 K CB 0.064 32.544 32.500 -0.034 0.000 0.903 41 K HN 0.658 nan 8.250 nan 0.000 0.485 42 Y N 4.831 125.045 120.300 -0.145 0.000 2.334 42 Y HA 0.287 4.837 4.550 0.000 0.000 0.336 42 Y C 0.089 175.938 175.900 -0.085 0.000 0.960 42 Y CA -0.660 57.404 58.100 -0.060 0.000 1.164 42 Y CB 0.969 39.353 38.460 -0.126 0.000 1.155 42 Y HN 0.740 nan 8.280 nan 0.000 0.478 43 N N 3.857 122.130 118.700 -0.712 0.000 2.467 43 N HA -0.120 4.620 4.740 0.000 0.000 0.184 43 N C -0.021 174.929 175.510 -0.932 0.000 1.106 43 N CA 0.670 53.224 53.050 -0.827 0.000 0.892 43 N CB -0.179 37.665 38.487 -1.072 0.000 0.969 43 N HN 0.763 nan 8.380 nan 0.000 0.454 44 N N 0.211 118.092 118.700 -1.366 0.000 2.727 44 N HA -0.222 4.518 4.740 0.000 0.000 0.251 44 N C -0.039 175.190 175.510 -0.469 0.000 1.040 44 N CA 0.164 52.749 53.050 -0.775 0.000 0.712 44 N CB -1.570 36.844 38.487 -0.122 0.000 0.912 44 N HN 0.232 nan 8.380 nan 0.000 0.545 45 Y N 0.001 120.145 120.300 -0.260 0.000 2.333 45 Y HA -0.104 4.446 4.550 0.000 0.000 0.290 45 Y C 1.951 177.744 175.900 -0.179 0.000 1.144 45 Y CA 1.420 59.433 58.100 -0.145 0.000 1.228 45 Y CB -0.063 38.359 38.460 -0.064 0.000 0.985 45 Y HN 0.325 nan 8.280 nan 0.000 0.542 46 E N -0.460 119.666 120.200 -0.124 0.000 2.409 46 E HA 0.056 4.406 4.350 0.000 0.000 0.198 46 E C 1.728 178.014 176.600 -0.523 0.000 1.024 46 E CA 0.778 56.933 56.400 -0.408 0.000 0.861 46 E CB -0.450 28.715 29.700 -0.892 0.000 0.788 46 E HN 0.409 nan 8.360 nan 0.000 0.521 47 G N 0.692 109.257 108.800 -0.391 0.000 2.272 47 G HA2 -0.297 3.663 3.960 0.000 0.000 0.280 47 G HA3 -0.297 3.663 3.960 0.000 0.000 0.280 47 G C -0.270 174.429 174.900 -0.334 0.000 1.067 47 G CA -0.197 44.739 45.100 -0.274 0.000 0.902 47 G HN 0.128 nan 8.290 nan 0.000 0.500 48 F N 0.279 120.032 119.950 -0.327 0.000 2.496 48 F HA 0.321 4.848 4.527 0.000 0.000 0.344 48 F C 0.941 176.373 175.800 -0.614 0.000 1.155 48 F CA -0.666 56.999 58.000 -0.557 0.000 1.302 48 F CB 0.645 39.000 39.000 -1.076 0.000 1.159 48 F HN 0.031 nan 8.300 nan 0.000 0.595 49 D N 3.151 123.429 120.400 -0.204 0.000 2.499 49 D HA 0.162 4.803 4.640 0.000 0.000 0.225 49 D C -0.487 175.785 176.300 -0.046 0.000 1.124 49 D CA -0.096 53.840 54.000 -0.108 0.000 0.938 49 D CB -0.043 40.745 40.800 -0.020 0.000 1.014 49 D HN 0.026 nan 8.370 nan 0.000 0.517 50 F N 0.806 120.792 119.950 0.059 0.000 2.382 50 F HA 0.081 4.608 4.527 0.000 0.000 0.331 50 F C 2.102 177.939 175.800 0.061 0.000 1.121 50 F CA -1.026 56.974 58.000 0.001 0.000 1.183 50 F CB 0.917 39.828 39.000 -0.148 0.000 1.207 50 F HN 0.084 nan 8.300 nan 0.000 0.555 51 S N -0.232 115.625 115.700 0.262 0.000 2.575 51 S HA 0.270 4.740 4.470 0.000 0.000 0.215 51 S C 0.064 174.759 174.600 0.158 0.000 0.966 51 S CA 0.161 58.461 58.200 0.166 0.000 0.911 51 S CB -0.929 62.342 63.200 0.118 0.000 0.780 51 S HN 0.445 nan 8.310 nan 0.000 0.514 52 V N -0.292 119.749 119.914 0.211 0.000 2.960 52 V HA 0.867 4.987 4.120 0.000 0.000 0.315 52 V C -0.069 176.201 176.094 0.293 0.000 1.087 52 V CA -0.747 61.673 62.300 0.199 0.000 0.982 52 V CB 1.512 33.427 31.823 0.154 0.000 1.039 52 V HN 0.354 nan 8.190 nan 0.000 0.437 53 S N 2.049 117.850 115.700 0.168 0.000 2.632 53 S HA 0.619 5.089 4.470 0.000 0.000 0.267 53 S C 0.403 174.907 174.600 -0.160 0.000 1.276 53 S CA 0.044 58.288 58.200 0.072 0.000 0.998 53 S CB 1.084 64.296 63.200 0.020 0.000 0.953 53 S HN 1.846 nan 8.310 nan 0.000 0.547 54 S N 0.824 116.249 115.700 -0.459 0.000 2.655 54 S HA 0.557 5.027 4.470 0.000 0.000 0.265 54 S C -2.497 171.849 174.600 -0.422 0.000 1.240 54 S CA -1.159 56.444 58.200 -0.995 0.000 0.986 54 S CB -0.544 62.139 63.200 -0.861 0.000 0.985 54 S HN 0.748 nan 8.310 nan 0.000 0.562 55 P HA 0.256 nan 4.420 nan 0.000 0.272 55 P C -1.379 175.535 177.300 -0.643 0.000 1.223 55 P CA -0.129 62.664 63.100 -0.512 0.000 0.784 55 P CB 0.057 31.586 31.700 -0.285 0.000 0.923 56 Y N 0.357 120.405 120.300 -0.420 0.000 2.487 56 Y HA 0.511 5.061 4.550 0.000 0.000 0.337 56 Y C 0.086 175.454 175.900 -0.887 0.000 1.076 56 Y CA -0.418 57.419 58.100 -0.438 0.000 1.115 56 Y CB 1.389 39.771 38.460 -0.130 0.000 1.235 56 Y HN 0.288 nan 8.280 nan 0.000 0.468 57 Y N -0.174 119.954 120.300 -0.287 0.000 2.492 57 Y HA 0.445 4.995 4.550 0.000 0.000 0.346 57 Y C -0.478 175.020 175.900 -0.670 0.000 0.997 57 Y CA -1.453 56.350 58.100 -0.493 0.000 1.025 57 Y CB 2.109 40.077 38.460 -0.821 0.000 1.263 57 Y HN 0.559 nan 8.280 nan 0.000 0.454 58 E N 2.348 122.364 120.200 -0.307 0.000 2.227 58 E HA 0.461 4.811 4.350 0.000 0.000 0.268 58 E C -1.591 174.974 176.600 -0.058 0.000 0.907 58 E CA -0.947 55.252 56.400 -0.335 0.000 0.786 58 E CB 3.073 32.534 29.700 -0.398 0.000 1.191 58 E HN 0.683 nan 8.360 nan 0.000 0.411 59 W N 2.795 123.937 121.300 -0.263 0.000 3.274 59 W HA 0.344 5.004 4.660 0.000 0.000 0.327 59 W C -3.181 173.099 176.519 -0.400 0.000 1.172 59 W CA -2.293 54.936 57.345 -0.193 0.000 1.217 59 W CB 2.013 31.564 29.460 0.151 0.000 1.376 59 W HN 0.402 nan 8.180 nan 0.000 0.507 60 P HA 0.208 nan 4.420 nan 0.000 0.271 60 P C -0.677 176.159 177.300 -0.773 0.000 1.216 60 P CA 0.302 62.739 63.100 -1.104 0.000 0.776 60 P CB 1.240 31.970 31.700 -1.617 0.000 0.881 61 I N 3.139 123.417 120.570 -0.487 0.000 2.465 61 I HA 0.365 4.535 4.170 0.000 0.000 0.291 61 I C -1.273 174.695 176.117 -0.248 0.000 1.014 61 I CA -0.989 60.086 61.300 -0.375 0.000 1.093 61 I CB 0.874 38.539 38.000 -0.558 0.000 1.267 61 I HN 0.101 nan 8.210 nan 0.000 0.431 62 L N 6.326 127.495 121.223 -0.090 0.000 2.329 62 L HA 0.405 4.745 4.340 0.000 0.000 0.279 62 L C 1.249 178.247 176.870 0.214 0.000 1.014 62 L CA -0.520 54.354 54.840 0.056 0.000 0.814 62 L CB 2.050 44.140 42.059 0.051 0.000 1.257 62 L HN 0.727 nan 8.230 nan 0.000 0.424 63 S N -1.179 114.657 115.700 0.226 0.000 2.515 63 S HA -0.123 4.347 4.470 0.000 0.000 0.231 63 S C 1.644 176.312 174.600 0.113 0.000 0.987 63 S CA 0.685 59.007 58.200 0.204 0.000 0.936 63 S CB -0.229 63.008 63.200 0.062 0.000 0.766 63 S HN 0.783 nan 8.310 nan 0.000 0.528 64 S N 0.796 116.550 115.700 0.091 0.000 2.453 64 S HA 0.347 4.817 4.470 0.000 0.000 0.231 64 S C 1.826 176.468 174.600 0.070 0.000 1.005 64 S CA 0.689 58.926 58.200 0.062 0.000 0.949 64 S CB -0.802 62.428 63.200 0.049 0.000 0.774 64 S HN 1.356 nan 8.310 nan 0.000 0.510 65 G N 0.785 109.645 108.800 0.100 0.000 2.213 65 G HA2 -0.187 3.773 3.960 0.000 0.000 0.226 65 G HA3 -0.187 3.773 3.960 0.000 0.000 0.226 65 G C -0.343 174.604 174.900 0.079 0.000 0.992 65 G CA 0.025 45.183 45.100 0.096 0.000 0.632 65 G HN 0.521 nan 8.290 nan 0.000 0.511 66 D N 0.445 120.887 120.400 0.070 0.000 2.362 66 D HA 0.446 5.086 4.640 0.000 0.000 0.242 66 D C 0.850 177.201 176.300 0.086 0.000 1.132 66 D CA -0.003 54.036 54.000 0.064 0.000 0.907 66 D CB 1.643 42.471 40.800 0.047 0.000 1.195 66 D HN 0.160 nan 8.370 nan 0.000 0.429 67 V N 2.223 122.200 119.914 0.104 0.000 2.607 67 V HA -0.000 4.120 4.120 0.000 0.000 0.289 67 V C 0.050 176.248 176.094 0.174 0.000 1.053 67 V CA -0.635 61.776 62.300 0.184 0.000 0.996 67 V CB 0.684 32.636 31.823 0.214 0.000 0.995 67 V HN 0.390 nan 8.190 nan 0.000 0.476 68 Y N 3.923 124.236 120.300 0.022 0.000 2.610 68 Y HA 0.195 4.745 4.550 0.000 0.000 0.332 68 Y C 1.158 177.074 175.900 0.028 0.000 1.201 68 Y CA 0.779 58.770 58.100 -0.181 0.000 1.465 68 Y CB 0.982 38.993 38.460 -0.748 0.000 1.283 68 Y HN 0.701 nan 8.280 nan 0.000 0.563 69 S N 2.622 117.936 115.700 -0.644 0.000 3.021 69 S HA 0.415 4.885 4.470 0.000 0.000 0.252 69 S C 0.713 175.004 174.600 -0.515 0.000 0.996 69 S CA -0.107 57.878 58.200 -0.359 0.000 1.084 69 S CB 0.069 63.185 63.200 -0.140 0.000 1.021 69 S HN 1.623 nan 8.310 nan 0.000 0.566 70 G N -0.079 108.018 108.800 -1.171 0.000 2.179 70 G HA2 -0.079 3.881 3.960 0.000 0.000 0.220 70 G HA3 -0.079 3.881 3.960 0.000 0.000 0.220 70 G C 0.615 175.352 174.900 -0.271 0.000 0.990 70 G CA -0.077 44.697 45.100 -0.543 0.000 0.646 70 G HN 1.085 nan 8.290 nan 0.000 0.517 71 G N 0.020 108.605 108.800 -0.359 0.000 2.714 71 G HA2 0.494 4.454 3.960 0.000 0.000 0.197 71 G HA3 0.494 4.454 3.960 0.000 0.000 0.197 71 G C 0.543 175.552 174.900 0.182 0.000 1.449 71 G CA 0.722 45.802 45.100 -0.033 0.000 1.065 71 G HN 1.025 nan 8.290 nan 0.000 0.575 72 S N 1.386 117.176 115.700 0.150 0.000 2.498 72 S HA 0.251 4.721 4.470 0.000 0.000 0.281 72 S C -0.750 173.977 174.600 0.212 0.000 1.265 72 S CA -0.906 57.393 58.200 0.165 0.000 1.071 72 S CB 1.021 64.275 63.200 0.091 0.000 0.894 72 S HN 0.357 nan 8.310 nan 0.000 0.491 73 P HA 0.185 nan 4.420 nan 0.000 0.231 73 P C 0.907 178.150 177.300 -0.096 0.000 1.168 73 P CA 0.728 63.748 63.100 -0.132 0.000 0.779 73 P CB -0.522 30.949 31.700 -0.381 0.000 0.844 74 G N 0.354 109.161 108.800 0.012 0.000 2.752 74 G HA2 -0.140 3.820 3.960 0.000 0.000 0.234 74 G HA3 -0.140 3.820 3.960 0.000 0.000 0.234 74 G C 0.897 175.839 174.900 0.071 0.000 1.367 74 G CA -0.075 45.045 45.100 0.033 0.000 0.879 74 G HN 0.365 nan 8.290 nan 0.000 0.563 75 A N -0.886 121.998 122.820 0.106 0.000 2.132 75 A HA 0.380 4.700 4.320 0.000 0.000 0.213 75 A C 0.787 178.458 177.584 0.145 0.000 1.154 75 A CA 1.795 53.950 52.037 0.197 0.000 0.753 75 A CB -0.008 19.088 19.000 0.161 0.000 0.826 75 A HN 0.652 nan 8.150 nan 0.000 0.469 76 D N 0.437 120.860 120.400 0.038 0.000 2.163 76 D HA 0.562 5.202 4.640 0.000 0.000 0.248 76 D C -0.202 175.967 176.300 -0.218 0.000 1.035 76 D CA -0.121 53.850 54.000 -0.049 0.000 0.872 76 D CB 1.071 41.885 40.800 0.024 0.000 1.183 76 D HN 0.044 nan 8.370 nan 0.000 0.445 77 R N 0.458 120.780 120.500 -0.298 0.000 2.673 77 R HA 0.451 4.791 4.340 0.000 0.000 0.281 77 R C -0.629 175.416 176.300 -0.426 0.000 0.991 77 R CA -0.980 54.879 56.100 -0.402 0.000 0.896 77 R CB 1.754 31.761 30.300 -0.490 0.000 1.201 77 R HN 0.353 nan 8.270 nan 0.000 0.457 78 V N -0.513 119.205 119.914 -0.326 0.000 2.567 78 V HA 0.659 4.780 4.120 0.000 0.000 0.289 78 V C -0.094 175.821 176.094 -0.298 0.000 1.049 78 V CA -0.575 61.555 62.300 -0.283 0.000 0.969 78 V CB 1.811 33.560 31.823 -0.124 0.000 0.995 78 V HN 0.352 nan 8.190 nan 0.000 0.471 79 V N 6.478 126.142 119.914 -0.417 0.000 2.448 79 V HA 0.699 4.819 4.120 0.000 0.000 0.295 79 V C -0.230 175.670 176.094 -0.323 0.000 1.025 79 V CA -0.272 61.699 62.300 -0.549 0.000 0.859 79 V CB 1.062 32.357 31.823 -0.881 0.000 0.988 79 V HN 1.024 nan 8.190 nan 0.000 0.431 80 F N 2.905 122.777 119.950 -0.130 0.000 2.640 80 F HA 0.855 5.382 4.527 0.000 0.000 0.324 80 F C -0.322 175.558 175.800 0.133 0.000 1.077 80 F CA -1.160 56.815 58.000 -0.042 0.000 0.965 80 F CB 1.310 40.290 39.000 -0.034 0.000 1.351 80 F HN 0.486 nan 8.300 nan 0.000 0.487 81 N N -0.764 118.177 118.700 0.401 0.000 2.813 81 N HA 0.258 4.998 4.740 0.000 0.000 0.320 81 N C 0.281 176.061 175.510 0.449 0.000 1.315 81 N CA -0.503 52.748 53.050 0.335 0.000 0.871 81 N CB 0.163 38.772 38.487 0.203 0.000 1.241 81 N HN 0.644 nan 8.380 nan 0.000 0.602 82 E N -0.455 119.950 120.200 0.341 0.000 2.265 82 E HA -0.085 4.265 4.350 0.000 0.000 0.196 82 E C 0.213 177.016 176.600 0.339 0.000 0.996 82 E CA 0.983 57.601 56.400 0.364 0.000 0.832 82 E CB -0.493 29.370 29.700 0.272 0.000 0.756 82 E HN 0.620 nan 8.360 nan 0.000 0.491 83 N N 0.774 119.585 118.700 0.185 0.000 2.270 83 N HA 0.023 4.764 4.740 0.000 0.000 0.198 83 N C -0.213 175.194 175.510 -0.172 0.000 1.117 83 N CA -0.017 53.059 53.050 0.044 0.000 0.845 83 N CB 0.040 38.545 38.487 0.029 0.000 0.980 83 N HN 0.145 nan 8.380 nan 0.000 0.486 84 N N 0.743 119.289 118.700 -0.257 0.000 2.754 84 N HA -0.220 4.520 4.740 0.000 0.000 0.248 84 N C -1.274 174.083 175.510 -0.255 0.000 1.093 84 N CA 0.101 52.758 53.050 -0.655 0.000 0.699 84 N CB -0.548 37.122 38.487 -1.362 0.000 1.016 84 N HN 0.405 nan 8.380 nan 0.000 0.552 85 Q N 0.896 120.664 119.800 -0.054 0.000 2.256 85 Q HA 0.412 4.752 4.340 0.000 0.000 0.257 85 Q C 0.039 176.051 176.000 0.019 0.000 0.936 85 Q CA -0.576 55.211 55.803 -0.026 0.000 0.903 85 Q CB 2.185 30.930 28.738 0.012 0.000 1.263 85 Q HN 0.264 nan 8.270 nan 0.000 0.440 86 L N 1.921 123.133 121.223 -0.018 0.000 2.462 86 L HA 0.110 4.450 4.340 0.000 0.000 0.272 86 L C 0.421 177.231 176.870 -0.100 0.000 1.166 86 L CA 0.192 55.004 54.840 -0.047 0.000 0.880 86 L CB 0.712 42.736 42.059 -0.058 0.000 1.142 86 L HN 0.935 nan 8.230 nan 0.000 0.473 87 A N 3.881 126.547 122.820 -0.256 0.000 1.920 87 A HA 0.552 4.872 4.320 0.000 0.000 0.209 87 A C 0.759 177.993 177.584 -0.584 0.000 1.229 87 A CA 0.802 52.506 52.037 -0.556 0.000 0.671 87 A CB 0.110 18.431 19.000 -1.132 0.000 0.886 87 A HN 0.847 nan 8.150 nan 0.000 0.461 88 G N -2.481 105.972 108.800 -0.579 0.000 2.320 88 G HA2 0.445 4.406 3.960 0.000 0.000 0.296 88 G HA3 0.445 4.406 3.960 0.000 0.000 0.296 88 G C -1.860 172.745 174.900 -0.492 0.000 1.306 88 G CA 0.046 44.917 45.100 -0.382 0.000 0.836 88 G HN 0.610 nan 8.290 nan 0.000 0.517 89 V N 1.196 120.850 119.914 -0.433 0.000 2.487 89 V HA 0.720 4.841 4.120 0.000 0.000 0.298 89 V C 0.269 176.158 176.094 -0.342 0.000 1.028 89 V CA -0.535 61.489 62.300 -0.461 0.000 0.860 89 V CB 0.982 32.446 31.823 -0.599 0.000 0.991 89 V HN 0.943 nan 8.190 nan 0.000 0.427 90 I N 1.352 121.684 120.570 -0.395 0.000 2.934 90 I HA 0.945 5.115 4.170 0.000 0.000 0.306 90 I C -0.619 175.419 176.117 -0.132 0.000 1.110 90 I CA -0.482 60.610 61.300 -0.346 0.000 1.019 90 I CB 2.702 40.331 38.000 -0.619 0.000 1.227 90 I HN 0.565 nan 8.210 nan 0.000 0.434 91 T N 0.216 114.841 114.554 0.118 0.000 2.894 91 T HA 0.397 4.747 4.350 0.000 0.000 0.309 91 T C 0.162 175.017 174.700 0.258 0.000 1.208 91 T CA -0.367 61.848 62.100 0.191 0.000 1.016 91 T CB 1.294 70.238 68.868 0.127 0.000 1.192 91 T HN 0.733 nan 8.240 nan 0.000 0.491 92 H N 1.698 120.874 119.070 0.176 0.000 2.502 92 H HA 0.140 4.696 4.556 0.000 0.000 0.283 92 H C 0.810 176.148 175.328 0.015 0.000 1.015 92 H CA 0.686 56.708 56.048 -0.043 0.000 1.298 92 H CB 0.033 29.728 29.762 -0.113 0.000 1.411 92 H HN 0.490 nan 8.280 nan 0.000 0.556 93 T N 0.552 115.206 114.554 0.167 0.000 2.792 93 T HA 0.213 4.564 4.350 0.000 0.000 0.286 93 T C 1.167 175.927 174.700 0.100 0.000 0.970 93 T CA 0.958 63.124 62.100 0.110 0.000 1.187 93 T CB 0.182 69.107 68.868 0.095 0.000 0.915 93 T HN 0.645 nan 8.240 nan 0.000 0.529 94 G N 2.083 110.929 108.800 0.077 0.000 2.143 94 G HA2 -0.033 3.927 3.960 0.000 0.000 0.249 94 G HA3 -0.033 3.927 3.960 0.000 0.000 0.249 94 G C 0.168 175.114 174.900 0.077 0.000 0.981 94 G CA -0.036 45.105 45.100 0.069 0.000 0.665 94 G HN 1.128 nan 8.290 nan 0.000 0.528 95 A N -0.915 121.955 122.820 0.084 0.000 2.288 95 A HA 1.044 5.364 4.320 0.000 0.000 0.328 95 A C 0.491 178.100 177.584 0.042 0.000 1.123 95 A CA 0.853 52.939 52.037 0.082 0.000 0.861 95 A CB 1.162 20.224 19.000 0.104 0.000 1.272 95 A HN 1.937 nan 8.150 nan 0.000 0.490 96 S N -0.729 114.988 115.700 0.029 0.000 2.525 96 S HA 0.651 5.121 4.470 0.000 0.000 0.290 96 S C 0.996 175.586 174.600 -0.017 0.000 1.152 96 S CA 0.204 58.406 58.200 0.003 0.000 1.072 96 S CB 0.288 nan 63.200 nan 0.000 1.027 96 S HN 2.567 nan 8.310 nan 0.000 0.500 97 G N 1.391 110.166 108.800 -0.041 0.000 2.634 97 G HA2 -0.201 3.760 3.960 0.000 0.000 0.309 97 G HA3 -0.201 3.760 3.960 0.000 0.000 0.309 97 G C 0.815 175.648 174.900 -0.111 0.000 1.265 97 G CA 1.172 46.232 45.100 -0.068 0.000 0.998 97 G HN 2.026 nan 8.290 nan 0.000 0.551 98 N N 1.090 119.738 118.700 -0.086 0.000 2.322 98 N HA 0.357 5.097 4.740 0.000 0.000 0.216 98 N C 0.654 176.139 175.510 -0.041 0.000 1.144 98 N CA 1.051 54.054 53.050 -0.077 0.000 0.830 98 N CB -0.290 38.197 38.487 -0.000 0.000 1.034 98 N HN 0.633 nan 8.380 nan 0.000 0.484 99 N N -0.556 118.120 118.700 -0.041 0.000 2.491 99 N HA 0.691 5.432 4.740 0.000 0.000 0.279 99 N C -0.985 174.427 175.510 -0.163 0.000 1.236 99 N CA -0.230 52.822 53.050 0.004 0.000 0.982 99 N CB 0.542 39.080 38.487 0.084 0.000 1.194 99 N HN 0.268 nan 8.380 nan 0.000 0.582 100 F N -0.862 119.250 119.950 0.270 0.000 2.631 100 F HA 0.575 5.102 4.527 0.000 0.000 0.328 100 F C 0.108 176.123 175.800 0.358 0.000 1.067 100 F CA -0.963 57.185 58.000 0.248 0.000 0.969 100 F CB 1.337 40.499 39.000 0.270 0.000 1.332 100 F HN 0.117 nan 8.300 nan 0.000 0.490 101 V N -1.902 118.313 119.914 0.501 0.000 2.914 101 V HA 0.615 4.735 4.120 0.000 0.000 0.314 101 V C -0.718 175.479 176.094 0.171 0.000 1.084 101 V CA -0.941 61.596 62.300 0.394 0.000 0.963 101 V CB 1.813 33.774 31.823 0.230 0.000 1.025 101 V HN 0.745 nan 8.190 nan 0.000 0.432 102 E N 0.971 121.166 120.200 -0.007 0.000 2.343 102 E HA 0.351 4.701 4.350 0.000 0.000 0.269 102 E C -0.978 175.598 176.600 -0.039 0.000 1.047 102 E CA -0.431 55.817 56.400 -0.254 0.000 0.874 102 E CB 1.659 31.194 29.700 -0.274 0.000 1.033 102 E HN 0.855 nan 8.360 nan 0.000 0.409 103 c N 2.791 121.378 118.600 -0.022 0.000 2.303 103 c HA 0.341 4.911 4.570 0.000 0.000 0.341 103 c C 0.992 175.173 174.090 0.151 0.000 1.244 103 c CA -0.537 55.847 56.329 0.093 0.000 1.765 103 c CB -0.770 41.825 42.510 0.142 0.000 2.379 103 c HN 0.675 nan 8.230 nan 0.000 0.530 104 T N 0.000 114.610 114.554 0.093 0.000 3.816 104 T HA 0.000 4.350 4.350 0.000 0.000 0.228 104 T CA 0.000 62.121 62.100 0.036 0.000 1.349 104 T CB 0.000 68.877 68.868 0.015 0.000 0.612 104 T HN 0.000 nan 8.240 nan 0.000 0.658