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 1i0x_1_D DATA FIRST_RESID 2 DATA SEQUENCE cDYTcGSNcY SSSDVSTAQA AGYKLHEDGE 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 0.000 174.070 174.090 -0.033 0.000 1.270 2 c CA 0.000 56.325 56.329 -0.006 0.000 1.963 2 c CB 0.000 42.502 42.510 -0.014 0.000 2.134 3 D N 0.283 120.663 120.400 -0.034 0.000 2.178 3 D HA -0.049 4.591 4.640 -0.000 0.000 0.202 3 D C -0.127 175.898 176.300 -0.460 0.000 0.974 3 D CA 1.803 55.670 54.000 -0.221 0.000 0.841 3 D CB 0.332 41.037 40.800 -0.159 0.000 0.953 3 D HN 0.688 nan 8.370 nan 0.000 0.478 4 Y N -0.736 119.602 120.300 0.063 0.000 2.421 4 Y HA 0.289 4.839 4.550 -0.000 0.000 0.339 4 Y C -0.266 175.690 175.900 0.094 0.000 0.996 4 Y CA -0.747 57.400 58.100 0.079 0.000 1.046 4 Y CB 2.305 40.828 38.460 0.106 0.000 1.226 4 Y HN -0.429 nan 8.280 nan 0.000 0.445 5 T N 2.837 117.504 114.554 0.188 0.000 2.815 5 T HA 0.342 4.691 4.350 -0.000 0.000 0.289 5 T C -0.963 173.810 174.700 0.122 0.000 1.000 5 T CA -0.423 61.737 62.100 0.100 0.000 0.958 5 T CB 0.161 69.050 68.868 0.035 0.000 0.944 5 T HN 0.649 nan 8.240 nan 0.000 0.442 6 c N 4.228 122.903 118.600 0.126 0.000 2.206 6 c HA 0.730 5.300 4.570 -0.000 0.000 0.324 6 c C 1.708 175.843 174.090 0.074 0.000 1.120 6 c CA 0.046 56.457 56.329 0.137 0.000 1.546 6 c CB -1.019 41.635 42.510 0.240 0.000 2.023 6 c HN 1.271 nan 8.230 nan 0.000 0.448 7 G N 4.097 112.935 108.800 0.063 0.000 2.675 7 G HA2 -0.340 3.619 3.960 -0.000 0.000 0.312 7 G HA3 -0.340 3.619 3.960 -0.000 0.000 0.312 7 G C 1.113 176.021 174.900 0.013 0.000 1.186 7 G CA 0.930 46.056 45.100 0.042 0.000 0.965 7 G HN 1.215 nan 8.290 nan 0.000 0.548 8 S N 0.549 116.245 115.700 -0.007 0.000 2.559 8 S HA 0.300 4.769 4.470 -0.000 0.000 0.226 8 S C 0.473 175.022 174.600 -0.084 0.000 1.000 8 S CA 0.504 58.684 58.200 -0.032 0.000 0.948 8 S CB 0.264 63.450 63.200 -0.023 0.000 0.870 8 S HN 0.610 nan 8.310 nan 0.000 0.497 9 N N 2.095 120.722 118.700 -0.122 0.000 2.458 9 N HA 0.220 4.960 4.740 -0.000 0.000 0.270 9 N C -1.013 174.232 175.510 -0.441 0.000 1.102 9 N CA -0.214 52.648 53.050 -0.314 0.000 0.967 9 N CB 1.219 39.489 38.487 -0.362 0.000 1.078 9 N HN 0.345 nan 8.380 nan 0.000 0.471 10 c N 5.481 123.814 118.600 -0.445 0.000 2.225 10 c HA 0.441 5.011 4.570 -0.000 0.000 0.328 10 c C -0.924 172.955 174.090 -0.352 0.000 1.187 10 c CA -0.646 55.507 56.329 -0.293 0.000 1.665 10 c CB -2.038 40.384 42.510 -0.147 0.000 2.253 10 c HN 0.505 nan 8.230 nan 0.000 0.497 11 Y N 4.261 124.606 120.300 0.075 0.000 2.341 11 Y HA 0.476 5.026 4.550 -0.000 0.000 0.337 11 Y C 0.964 176.942 175.900 0.130 0.000 1.014 11 Y CA -0.332 57.823 58.100 0.092 0.000 1.111 11 Y CB 1.534 40.049 38.460 0.092 0.000 1.194 11 Y HN 0.759 nan 8.280 nan 0.000 0.462 12 S N 0.003 115.860 115.700 0.261 0.000 2.669 12 S HA 0.180 4.650 4.470 -0.000 0.000 0.270 12 S C 1.330 176.061 174.600 0.219 0.000 1.225 12 S CA -0.249 58.059 58.200 0.179 0.000 0.991 12 S CB 1.493 64.759 63.200 0.111 0.000 0.987 12 S HN 0.660 nan 8.310 nan 0.000 0.552 13 S N 0.521 116.323 115.700 0.169 0.000 2.399 13 S HA -0.079 4.391 4.470 -0.000 0.000 0.231 13 S C 1.937 176.601 174.600 0.107 0.000 1.022 13 S CA 1.457 59.765 58.200 0.181 0.000 0.983 13 S CB -0.851 62.416 63.200 0.112 0.000 0.803 13 S HN 0.723 nan 8.310 nan 0.000 0.480 14 S N 1.308 117.056 115.700 0.080 0.000 2.387 14 S HA -0.063 4.407 4.470 -0.000 0.000 0.226 14 S C 1.484 176.114 174.600 0.051 0.000 1.026 14 S CA 0.985 59.215 58.200 0.050 0.000 0.972 14 S CB -0.406 62.820 63.200 0.043 0.000 0.814 14 S HN 0.546 nan 8.310 nan 0.000 0.477 15 D N 1.362 121.812 120.400 0.085 0.000 2.123 15 D HA -0.071 4.569 4.640 -0.000 0.000 0.196 15 D C 2.018 178.320 176.300 0.005 0.000 0.992 15 D CA 0.853 54.904 54.000 0.086 0.000 0.833 15 D CB -0.447 40.473 40.800 0.201 0.000 0.954 15 D HN 0.209 nan 8.370 nan 0.000 0.455 16 V N 0.745 120.647 119.914 -0.021 0.000 2.358 16 V HA -0.176 3.944 4.120 -0.000 0.000 0.246 16 V C 2.478 178.521 176.094 -0.085 0.000 1.047 16 V CA 1.498 63.722 62.300 -0.127 0.000 1.035 16 V CB -0.416 31.282 31.823 -0.209 0.000 0.658 16 V HN 0.125 nan 8.190 nan 0.000 0.452 17 S N -0.358 115.316 115.700 -0.043 0.000 2.383 17 S HA -0.182 4.287 4.470 -0.000 0.000 0.227 17 S C 2.097 176.664 174.600 -0.056 0.000 1.026 17 S CA 1.852 60.019 58.200 -0.055 0.000 0.981 17 S CB -0.356 62.824 63.200 -0.034 0.000 0.818 17 S HN 0.659 nan 8.310 nan 0.000 0.472 18 T N 2.285 116.826 114.554 -0.022 0.000 2.777 18 T HA -0.009 4.341 4.350 -0.000 0.000 0.266 18 T C 2.142 176.851 174.700 0.015 0.000 1.040 18 T CA 1.218 63.315 62.100 -0.004 0.000 1.141 18 T CB -0.427 68.456 68.868 0.025 0.000 0.868 18 T HN 0.455 nan 8.240 nan 0.000 0.444 19 A N 1.120 123.965 122.820 0.041 0.000 1.873 19 A HA -0.138 4.182 4.320 -0.000 0.000 0.215 19 A C 2.272 179.900 177.584 0.073 0.000 1.186 19 A CA 1.807 53.946 52.037 0.169 0.000 0.616 19 A CB -0.786 18.288 19.000 0.123 0.000 0.823 19 A HN 0.547 nan 8.150 nan 0.000 0.442 20 Q N -0.439 119.332 119.800 -0.048 0.000 2.061 20 Q HA -0.189 4.151 4.340 -0.000 0.000 0.204 20 Q C 2.197 177.970 176.000 -0.378 0.000 0.984 20 Q CA 1.870 57.547 55.803 -0.211 0.000 0.846 20 Q CB -0.378 28.243 28.738 -0.195 0.000 0.902 20 Q HN 0.601 nan 8.270 nan 0.000 0.421 21 A N 0.738 123.413 122.820 -0.242 0.000 1.883 21 A HA -0.181 4.139 4.320 -0.000 0.000 0.217 21 A C 2.286 179.709 177.584 -0.267 0.000 1.186 21 A CA 1.931 53.838 52.037 -0.217 0.000 0.624 21 A CB -1.085 17.837 19.000 -0.129 0.000 0.822 21 A HN 0.588 nan 8.150 nan 0.000 0.444 22 A N -0.652 122.007 122.820 -0.268 0.000 1.877 22 A HA 0.133 4.453 4.320 -0.000 0.000 0.216 22 A C 2.439 179.547 177.584 -0.793 0.000 1.186 22 A CA 1.980 53.816 52.037 -0.335 0.000 0.620 22 A CB -1.401 17.560 19.000 -0.065 0.000 0.822 22 A HN 0.749 nan 8.150 nan 0.000 0.443 23 G N -2.016 105.986 108.800 -1.331 0.000 2.402 23 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.216 23 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.216 23 G C 1.565 176.009 174.900 -0.760 0.000 1.162 23 G CA 1.212 45.338 45.100 -1.624 0.000 0.777 23 G HN 0.550 nan 8.290 nan 0.000 0.539 24 Y N 1.454 121.159 120.300 -0.992 0.000 2.181 24 Y HA -0.088 4.462 4.550 -0.000 0.000 0.288 24 Y C 2.767 178.432 175.900 -0.392 0.000 1.146 24 Y CA 2.131 59.736 58.100 -0.825 0.000 1.164 24 Y CB -0.170 37.776 38.460 -0.858 0.000 0.982 24 Y HN 0.215 nan 8.280 nan 0.000 0.515 25 K N 0.141 120.305 120.400 -0.393 0.000 2.032 25 K HA -0.200 4.120 4.320 -0.000 0.000 0.209 25 K C 2.043 178.436 176.600 -0.345 0.000 1.048 25 K CA 1.974 58.067 56.287 -0.323 0.000 0.927 25 K CB -0.464 31.914 32.500 -0.204 0.000 0.712 25 K HN 0.435 nan 8.250 nan 0.000 0.441 26 L N 0.082 121.105 121.223 -0.333 0.000 2.042 26 L HA -0.233 4.107 4.340 -0.000 0.000 0.210 26 L C 2.714 179.452 176.870 -0.219 0.000 1.076 26 L CA 1.801 56.503 54.840 -0.230 0.000 0.749 26 L CB -0.613 41.323 42.059 -0.206 0.000 0.893 26 L HN 0.432 nan 8.230 nan 0.000 0.432 27 H N -0.035 118.828 119.070 -0.345 0.000 2.353 27 H HA -0.219 4.336 4.556 -0.000 0.000 0.300 27 H C 2.192 177.271 175.328 -0.415 0.000 1.090 27 H CA 2.051 57.885 56.048 -0.356 0.000 1.327 27 H CB 0.068 29.563 29.762 -0.446 0.000 1.383 27 H HN 0.296 nan 8.280 nan 0.000 0.508 28 E N -0.406 119.367 120.200 -0.712 0.000 2.118 28 E HA -0.176 4.174 4.350 -0.000 0.000 0.195 28 E C 0.884 177.246 176.600 -0.396 0.000 0.992 28 E CA 1.430 57.460 56.400 -0.616 0.000 0.804 28 E CB 0.037 29.398 29.700 -0.565 0.000 0.741 28 E HN 0.588 nan 8.360 nan 0.000 0.458 29 D N -1.069 119.142 120.400 -0.315 0.000 2.340 29 D HA 0.058 4.698 4.640 -0.000 0.000 0.220 29 D C 0.844 177.035 176.300 -0.182 0.000 1.039 29 D CA 0.860 54.737 54.000 -0.204 0.000 0.866 29 D CB 0.496 41.206 40.800 -0.150 0.000 0.913 29 D HN 0.351 nan 8.370 nan 0.000 0.523 30 G N 1.568 110.222 108.800 -0.244 0.000 2.221 30 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.265 30 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.265 30 G C -0.015 174.840 174.900 -0.074 0.000 1.041 30 G CA 0.247 45.245 45.100 -0.170 0.000 0.807 30 G HN 0.365 nan 8.290 nan 0.000 0.502 31 E N -0.576 119.588 120.200 -0.060 0.000 2.281 31 E HA 0.772 5.122 4.350 -0.000 0.000 0.262 31 E C 0.267 176.907 176.600 0.066 0.000 0.933 31 E CA -0.274 56.126 56.400 0.001 0.000 0.809 31 E CB 1.860 31.552 29.700 -0.013 0.000 1.242 31 E HN 0.450 nan 8.360 nan 0.000 0.418 32 T N -2.432 112.191 114.554 0.114 0.000 2.864 32 T HA 0.699 5.049 4.350 -0.000 0.000 0.299 32 T C -0.703 174.127 174.700 0.216 0.000 1.166 32 T CA -0.878 61.350 62.100 0.212 0.000 1.007 32 T CB 1.274 70.267 68.868 0.209 0.000 1.219 32 T HN 0.408 nan 8.240 nan 0.000 0.506 33 V N -2.525 117.583 119.914 0.323 0.000 3.049 33 V HA 0.996 5.116 4.120 -0.000 0.000 0.309 33 V C 0.258 176.540 176.094 0.315 0.000 1.148 33 V CA -0.033 62.415 62.300 0.246 0.000 0.990 33 V CB 0.792 32.730 31.823 0.190 0.000 1.039 33 V HN 2.394 nan 8.190 nan 0.000 0.430 34 G N 2.025 110.947 108.800 0.204 0.000 2.699 34 G HA2 -0.018 3.942 3.960 -0.000 0.000 0.686 34 G HA3 -0.018 3.942 3.960 -0.000 0.000 0.686 34 G C 0.303 175.309 174.900 0.176 0.000 1.301 34 G CA -0.024 45.236 45.100 0.267 0.000 0.816 34 G HN 1.600 nan 8.290 nan 0.000 0.595 35 S N -0.010 115.780 115.700 0.150 0.000 2.399 35 S HA -0.104 4.366 4.470 -0.000 0.000 0.231 35 S C 1.829 176.444 174.600 0.024 0.000 1.022 35 S CA 1.747 59.995 58.200 0.080 0.000 0.983 35 S CB -0.205 63.041 63.200 0.078 0.000 0.803 35 S HN 0.647 nan 8.310 nan 0.000 0.480 36 N N 0.879 119.566 118.700 -0.021 0.000 2.398 36 N HA 0.145 4.885 4.740 -0.000 0.000 0.188 36 N C -0.528 174.809 175.510 -0.287 0.000 1.122 36 N CA -0.019 52.894 53.050 -0.229 0.000 0.866 36 N CB 0.146 38.370 38.487 -0.439 0.000 0.970 36 N HN 0.009 nan 8.380 nan 0.000 0.462 37 S N 0.721 116.379 115.700 -0.070 0.000 3.572 37 S HA -0.209 4.261 4.470 -0.000 0.000 0.394 37 S C -0.798 173.902 174.600 0.166 0.000 0.923 37 S CA 0.360 58.601 58.200 0.069 0.000 1.291 37 S CB -1.443 61.789 63.200 0.053 0.000 0.914 37 S HN 0.352 nan 8.310 nan 0.000 0.545 38 Y N 1.645 122.196 120.300 0.418 0.000 2.299 38 Y HA 0.455 5.005 4.550 -0.000 0.000 0.326 38 Y C -1.440 174.844 175.900 0.641 0.000 1.164 38 Y CA -2.034 56.359 58.100 0.487 0.000 1.234 38 Y CB 0.551 39.222 38.460 0.352 0.000 1.219 38 Y HN 0.155 nan 8.280 nan 0.000 0.497 39 P HA 0.187 nan 4.420 nan 0.000 0.282 39 P C -1.253 176.325 177.300 0.464 0.000 1.249 39 P CA -0.098 63.393 63.100 0.651 0.000 0.806 39 P CB 1.462 33.474 31.700 0.519 0.000 0.984 40 H N -0.955 118.357 119.070 0.404 0.000 2.946 40 H HA 0.483 5.039 4.556 -0.000 0.000 0.365 40 H C -0.361 175.112 175.328 0.242 0.000 1.197 40 H CA -1.194 55.028 56.048 0.290 0.000 1.131 40 H CB 0.640 30.491 29.762 0.148 0.000 1.849 40 H HN 0.032 nan 8.280 nan 0.000 0.555 41 K N 0.996 121.620 120.400 0.372 0.000 2.524 41 K HA -0.048 4.272 4.320 -0.000 0.000 0.279 41 K C -1.098 175.599 176.600 0.160 0.000 0.993 41 K CA 0.296 56.610 56.287 0.045 0.000 1.030 41 K CB 0.060 32.547 32.500 -0.022 0.000 0.891 41 K HN 0.726 nan 8.250 nan 0.000 0.488 42 Y N 3.633 123.846 120.300 -0.145 0.000 2.402 42 Y HA 0.171 4.721 4.550 -0.000 0.000 0.332 42 Y C 0.598 176.441 175.900 -0.095 0.000 0.960 42 Y CA -0.627 57.419 58.100 -0.089 0.000 1.228 42 Y CB 0.464 38.847 38.460 -0.127 0.000 1.120 42 Y HN 0.507 nan 8.280 nan 0.000 0.491 43 N N 3.797 122.116 118.700 -0.635 0.000 2.515 43 N HA -0.122 4.618 4.740 -0.000 0.000 0.185 43 N C 0.061 175.225 175.510 -0.575 0.000 1.109 43 N CA 0.715 53.402 53.050 -0.605 0.000 0.903 43 N CB -0.240 37.756 38.487 -0.818 0.000 0.969 43 N HN 0.752 nan 8.380 nan 0.000 0.450 44 N N -0.109 118.055 118.700 -0.894 0.000 2.756 44 N HA -0.216 4.524 4.740 -0.000 0.000 0.248 44 N C -0.135 175.214 175.510 -0.269 0.000 1.062 44 N CA 0.151 52.933 53.050 -0.447 0.000 0.696 44 N CB -1.589 36.945 38.487 0.079 0.000 0.946 44 N HN 0.192 nan 8.380 nan 0.000 0.548 45 Y N -0.088 120.060 120.300 -0.253 0.000 2.333 45 Y HA -0.068 4.482 4.550 -0.000 0.000 0.290 45 Y C 2.015 177.818 175.900 -0.161 0.000 1.144 45 Y CA 1.254 59.269 58.100 -0.141 0.000 1.228 45 Y CB -0.103 38.309 38.460 -0.080 0.000 0.985 45 Y HN 0.290 nan 8.280 nan 0.000 0.542 46 E N -0.578 119.569 120.200 -0.088 0.000 2.347 46 E HA 0.070 4.420 4.350 -0.000 0.000 0.196 46 E C 1.796 178.091 176.600 -0.509 0.000 1.008 46 E CA 0.792 56.972 56.400 -0.368 0.000 0.852 46 E CB -0.480 28.750 29.700 -0.785 0.000 0.783 46 E HN 0.393 nan 8.360 nan 0.000 0.505 47 G N 0.595 109.186 108.800 -0.347 0.000 2.246 47 G HA2 -0.293 3.666 3.960 -0.000 0.000 0.273 47 G HA3 -0.293 3.666 3.960 -0.000 0.000 0.273 47 G C -0.302 174.380 174.900 -0.363 0.000 1.055 47 G CA -0.146 44.794 45.100 -0.266 0.000 0.851 47 G HN 0.130 nan 8.290 nan 0.000 0.500 48 F N 0.390 120.106 119.950 -0.391 0.000 2.518 48 F HA 0.291 4.818 4.527 -0.000 0.000 0.359 48 F C 0.989 176.394 175.800 -0.659 0.000 1.118 48 F CA -0.571 57.033 58.000 -0.660 0.000 1.287 48 F CB 0.667 38.888 39.000 -1.299 0.000 1.132 48 F HN 0.012 nan 8.300 nan 0.000 0.587 49 D N 3.833 124.126 120.400 -0.180 0.000 2.713 49 D HA 0.100 4.740 4.640 -0.000 0.000 0.229 49 D C -0.235 176.062 176.300 -0.005 0.000 1.136 49 D CA -0.015 53.941 54.000 -0.073 0.000 1.010 49 D CB -0.758 40.040 40.800 -0.004 0.000 1.084 49 D HN 0.029 nan 8.370 nan 0.000 0.495 50 F N 0.815 120.798 119.950 0.055 0.000 2.553 50 F HA -0.009 4.518 4.527 -0.000 0.000 0.356 50 F C 2.127 177.963 175.800 0.059 0.000 1.142 50 F CA -0.542 57.456 58.000 -0.003 0.000 1.322 50 F CB 0.486 39.396 39.000 -0.149 0.000 1.126 50 F HN 0.057 nan 8.300 nan 0.000 0.599 51 S N -0.265 115.595 115.700 0.267 0.000 2.528 51 S HA 0.225 4.695 4.470 -0.000 0.000 0.219 51 S C 0.230 174.925 174.600 0.159 0.000 0.985 51 S CA 0.210 58.511 58.200 0.168 0.000 0.914 51 S CB -0.750 62.519 63.200 0.115 0.000 0.776 51 S HN 0.424 nan 8.310 nan 0.000 0.526 52 V N 0.243 120.275 119.914 0.197 0.000 2.881 52 V HA 0.829 4.948 4.120 -0.000 0.000 0.316 52 V C 0.098 176.354 176.094 0.270 0.000 1.070 52 V CA -0.836 61.569 62.300 0.175 0.000 0.976 52 V CB 1.418 33.311 31.823 0.117 0.000 1.038 52 V HN 0.339 nan 8.190 nan 0.000 0.446 53 S N 2.169 117.957 115.700 0.146 0.000 2.585 53 S HA 0.475 4.945 4.470 -0.000 0.000 0.273 53 S C 0.406 174.885 174.600 -0.201 0.000 1.339 53 S CA 0.077 58.306 58.200 0.049 0.000 1.028 53 S CB 0.755 63.959 63.200 0.007 0.000 0.906 53 S HN 1.839 nan 8.310 nan 0.000 0.528 54 S N 1.727 117.130 115.700 -0.495 0.000 2.655 54 S HA 0.545 5.015 4.470 -0.000 0.000 0.265 54 S C -2.378 171.957 174.600 -0.442 0.000 1.240 54 S CA -1.170 56.414 58.200 -1.026 0.000 0.986 54 S CB -0.523 62.180 63.200 -0.827 0.000 0.985 54 S HN 0.801 nan 8.310 nan 0.000 0.562 55 P HA 0.276 nan 4.420 nan 0.000 0.274 55 P C -1.368 175.490 177.300 -0.737 0.000 1.231 55 P CA -0.217 62.536 63.100 -0.580 0.000 0.790 55 P CB 0.136 31.591 31.700 -0.408 0.000 0.951 56 Y N 0.488 120.540 120.300 -0.414 0.000 2.496 56 Y HA 0.508 5.058 4.550 -0.000 0.000 0.331 56 Y C 0.118 175.556 175.900 -0.771 0.000 1.140 56 Y CA -0.279 57.568 58.100 -0.421 0.000 1.166 56 Y CB 1.244 39.622 38.460 -0.136 0.000 1.249 56 Y HN 0.286 nan 8.280 nan 0.000 0.479 57 Y N -0.517 119.572 120.300 -0.352 0.000 2.492 57 Y HA 0.411 4.961 4.550 -0.000 0.000 0.346 57 Y C -0.542 174.964 175.900 -0.657 0.000 0.997 57 Y CA -1.560 56.227 58.100 -0.522 0.000 1.025 57 Y CB 1.926 39.874 38.460 -0.853 0.000 1.263 57 Y HN 0.556 nan 8.280 nan 0.000 0.454 58 E N 2.548 122.588 120.200 -0.267 0.000 2.202 58 E HA 0.444 4.794 4.350 -0.000 0.000 0.272 58 E C -1.496 175.075 176.600 -0.048 0.000 0.951 58 E CA -0.885 55.332 56.400 -0.304 0.000 0.813 58 E CB 2.802 32.303 29.700 -0.331 0.000 1.151 58 E HN 0.698 nan 8.360 nan 0.000 0.398 59 W N 3.330 124.451 121.300 -0.298 0.000 3.259 59 W HA 0.333 4.993 4.660 -0.000 0.000 0.331 59 W C -3.142 173.124 176.519 -0.422 0.000 1.144 59 W CA -2.405 54.800 57.345 -0.232 0.000 1.227 59 W CB 2.026 31.559 29.460 0.121 0.000 1.371 59 W HN 0.424 nan 8.180 nan 0.000 0.491 60 P HA 0.168 nan 4.420 nan 0.000 0.271 60 P C -0.584 176.199 177.300 -0.862 0.000 1.216 60 P CA 0.361 62.746 63.100 -1.192 0.000 0.776 60 P CB 1.136 31.851 31.700 -1.642 0.000 0.881 61 I N 3.589 123.846 120.570 -0.520 0.000 2.406 61 I HA 0.324 4.494 4.170 -0.000 0.000 0.290 61 I C -1.114 174.859 176.117 -0.239 0.000 0.999 61 I CA -1.040 60.036 61.300 -0.373 0.000 1.124 61 I CB 0.759 38.429 38.000 -0.550 0.000 1.289 61 I HN 0.103 nan 8.210 nan 0.000 0.441 62 L N 6.620 127.801 121.223 -0.070 0.000 2.307 62 L HA 0.356 4.696 4.340 -0.000 0.000 0.282 62 L C 1.513 178.522 176.870 0.233 0.000 1.051 62 L CA -0.434 54.445 54.840 0.065 0.000 0.804 62 L CB 1.826 43.926 42.059 0.068 0.000 1.197 62 L HN 0.767 nan 8.230 nan 0.000 0.431 63 S N -0.305 115.534 115.700 0.231 0.000 2.419 63 S HA -0.182 4.288 4.470 -0.000 0.000 0.233 63 S C 1.850 176.510 174.600 0.101 0.000 1.016 63 S CA 1.054 59.355 58.200 0.168 0.000 0.974 63 S CB -0.359 62.871 63.200 0.050 0.000 0.786 63 S HN 0.822 nan 8.310 nan 0.000 0.492 64 S N 0.998 116.754 115.700 0.093 0.000 2.447 64 S HA 0.272 4.742 4.470 -0.000 0.000 0.233 64 S C 1.852 176.499 174.600 0.077 0.000 1.006 64 S CA 0.996 59.236 58.200 0.067 0.000 0.957 64 S CB -1.001 62.235 63.200 0.060 0.000 0.773 64 S HN 1.553 nan 8.310 nan 0.000 0.507 65 G N 0.610 109.478 108.800 0.113 0.000 2.195 65 G HA2 -0.176 3.784 3.960 -0.000 0.000 0.224 65 G HA3 -0.176 3.784 3.960 -0.000 0.000 0.224 65 G C -0.431 174.524 174.900 0.092 0.000 0.990 65 G CA 0.034 45.200 45.100 0.111 0.000 0.639 65 G HN 0.552 nan 8.290 nan 0.000 0.514 66 D N 0.552 121.003 120.400 0.084 0.000 2.341 66 D HA 0.462 5.101 4.640 -0.000 0.000 0.245 66 D C 0.843 177.203 176.300 0.101 0.000 1.106 66 D CA -0.170 53.877 54.000 0.079 0.000 0.905 66 D CB 1.752 42.591 40.800 0.066 0.000 1.202 66 D HN 0.144 nan 8.370 nan 0.000 0.426 67 V N 2.600 122.582 119.914 0.114 0.000 2.614 67 V HA -0.076 4.044 4.120 -0.000 0.000 0.291 67 V C 0.154 176.365 176.094 0.194 0.000 1.049 67 V CA -0.472 61.938 62.300 0.183 0.000 1.038 67 V CB 0.210 32.145 31.823 0.187 0.000 0.980 67 V HN 0.393 nan 8.190 nan 0.000 0.481 68 Y N 4.582 124.924 120.300 0.070 0.000 2.717 68 Y HA 0.105 4.655 4.550 -0.000 0.000 0.330 68 Y C 1.271 177.233 175.900 0.103 0.000 1.217 68 Y CA 0.485 58.528 58.100 -0.095 0.000 1.506 68 Y CB 0.888 38.966 38.460 -0.638 0.000 1.268 68 Y HN 0.717 nan 8.280 nan 0.000 0.561 69 S N 2.482 117.809 115.700 -0.622 0.000 2.846 69 S HA 0.421 4.891 4.470 -0.000 0.000 0.249 69 S C 0.896 175.179 174.600 -0.528 0.000 1.028 69 S CA -0.051 57.917 58.200 -0.385 0.000 1.043 69 S CB 0.030 63.143 63.200 -0.144 0.000 0.990 69 S HN 1.608 nan 8.310 nan 0.000 0.564 70 G N 0.006 108.091 108.800 -1.191 0.000 2.184 70 G HA2 -0.065 3.895 3.960 -0.000 0.000 0.206 70 G HA3 -0.065 3.895 3.960 -0.000 0.000 0.206 70 G C 0.601 175.401 174.900 -0.166 0.000 0.995 70 G CA -0.101 44.703 45.100 -0.493 0.000 0.651 70 G HN 1.012 nan 8.290 nan 0.000 0.511 71 G N 0.296 108.983 108.800 -0.189 0.000 2.783 71 G HA2 0.501 4.461 3.960 -0.000 0.000 0.182 71 G HA3 0.501 4.461 3.960 -0.000 0.000 0.182 71 G C 0.521 175.593 174.900 0.288 0.000 1.516 71 G CA 0.600 45.746 45.100 0.076 0.000 1.079 71 G HN 0.871 nan 8.290 nan 0.000 0.573 72 S N 2.096 117.922 115.700 0.210 0.000 2.516 72 S HA 0.211 4.681 4.470 -0.000 0.000 0.282 72 S C -1.039 173.688 174.600 0.212 0.000 1.286 72 S CA -0.519 57.793 58.200 0.187 0.000 1.066 72 S CB 1.656 64.921 63.200 0.110 0.000 0.884 72 S HN 0.476 nan 8.310 nan 0.000 0.491 73 P HA 0.125 nan 4.420 nan 0.000 0.231 73 P C 0.838 178.018 177.300 -0.199 0.000 1.168 73 P CA 0.652 63.581 63.100 -0.286 0.000 0.779 73 P CB -0.167 31.317 31.700 -0.359 0.000 0.844 74 G N 0.436 109.215 108.800 -0.035 0.000 2.750 74 G HA2 -0.122 3.838 3.960 -0.000 0.000 0.228 74 G HA3 -0.122 3.838 3.960 -0.000 0.000 0.228 74 G C 0.767 175.689 174.900 0.037 0.000 1.367 74 G CA -0.119 44.982 45.100 0.002 0.000 0.871 74 G HN 0.359 nan 8.290 nan 0.000 0.560 75 A N -0.784 122.080 122.820 0.072 0.000 2.220 75 A HA 0.435 4.755 4.320 -0.000 0.000 0.211 75 A C 0.686 178.321 177.584 0.084 0.000 1.176 75 A CA 1.528 53.652 52.037 0.145 0.000 0.834 75 A CB 0.059 19.151 19.000 0.153 0.000 0.868 75 A HN 0.650 nan 8.150 nan 0.000 0.488 76 D N 0.449 120.854 120.400 0.007 0.000 2.181 76 D HA 0.571 5.210 4.640 -0.000 0.000 0.248 76 D C -0.135 176.024 176.300 -0.236 0.000 1.020 76 D CA -0.126 53.839 54.000 -0.058 0.000 0.891 76 D CB 1.088 41.900 40.800 0.020 0.000 1.187 76 D HN 0.072 nan 8.370 nan 0.000 0.443 77 R N 0.159 120.476 120.500 -0.305 0.000 2.740 77 R HA 0.516 4.856 4.340 -0.000 0.000 0.273 77 R C -0.809 175.238 176.300 -0.422 0.000 0.998 77 R CA -0.966 54.880 56.100 -0.423 0.000 0.900 77 R CB 1.852 31.843 30.300 -0.516 0.000 1.223 77 R HN 0.343 nan 8.270 nan 0.000 0.466 78 V N -1.093 118.625 119.914 -0.327 0.000 2.547 78 V HA 0.724 4.844 4.120 -0.000 0.000 0.299 78 V C -0.035 175.898 176.094 -0.268 0.000 1.040 78 V CA -0.805 61.334 62.300 -0.268 0.000 0.913 78 V CB 1.912 33.679 31.823 -0.094 0.000 0.992 78 V HN 0.369 nan 8.190 nan 0.000 0.449 79 V N 5.703 125.384 119.914 -0.387 0.000 2.448 79 V HA 0.738 4.857 4.120 -0.000 0.000 0.295 79 V C -0.340 175.565 176.094 -0.314 0.000 1.025 79 V CA -0.276 61.709 62.300 -0.526 0.000 0.859 79 V CB 1.065 32.364 31.823 -0.873 0.000 0.988 79 V HN 1.019 nan 8.190 nan 0.000 0.431 80 F N 2.668 122.527 119.950 -0.153 0.000 2.650 80 F HA 0.879 5.406 4.527 -0.000 0.000 0.320 80 F C -0.482 175.392 175.800 0.122 0.000 1.091 80 F CA -1.164 56.797 58.000 -0.064 0.000 0.962 80 F CB 1.406 40.379 39.000 -0.045 0.000 1.363 80 F HN 0.491 nan 8.300 nan 0.000 0.482 81 N N -0.850 118.089 118.700 0.398 0.000 2.741 81 N HA 0.229 4.969 4.740 -0.000 0.000 0.310 81 N C 0.215 176.014 175.510 0.483 0.000 1.295 81 N CA -0.509 52.753 53.050 0.354 0.000 0.893 81 N CB 0.512 39.092 38.487 0.155 0.000 1.247 81 N HN 0.906 nan 8.380 nan 0.000 0.596 82 E N -0.842 119.596 120.200 0.397 0.000 2.333 82 E HA -0.088 4.262 4.350 -0.000 0.000 0.198 82 E C 0.029 176.818 176.600 0.314 0.000 1.007 82 E CA 0.799 57.434 56.400 0.390 0.000 0.845 82 E CB -0.310 29.578 29.700 0.313 0.000 0.766 82 E HN 0.614 nan 8.360 nan 0.000 0.507 83 N N 0.638 119.434 118.700 0.161 0.000 2.322 83 N HA -0.022 4.718 4.740 -0.000 0.000 0.194 83 N C -0.203 175.208 175.510 -0.165 0.000 1.126 83 N CA -0.016 53.049 53.050 0.025 0.000 0.845 83 N CB 0.266 38.763 38.487 0.017 0.000 0.976 83 N HN 0.060 nan 8.380 nan 0.000 0.475 84 N N 1.679 120.206 118.700 -0.289 0.000 2.754 84 N HA -0.206 4.534 4.740 -0.000 0.000 0.248 84 N C -1.311 174.012 175.510 -0.313 0.000 1.093 84 N CA 0.794 53.421 53.050 -0.704 0.000 0.699 84 N CB -1.115 36.589 38.487 -1.306 0.000 1.016 84 N HN 0.439 nan 8.380 nan 0.000 0.552 85 Q N 0.033 119.774 119.800 -0.097 0.000 2.282 85 Q HA 0.459 4.799 4.340 -0.000 0.000 0.260 85 Q C -0.247 175.749 176.000 -0.006 0.000 0.964 85 Q CA -1.085 54.687 55.803 -0.052 0.000 0.880 85 Q CB 1.772 30.504 28.738 -0.010 0.000 1.286 85 Q HN 0.310 nan 8.270 nan 0.000 0.445 86 L N 1.702 122.898 121.223 -0.045 0.000 2.410 86 L HA 0.230 4.570 4.340 -0.000 0.000 0.273 86 L C 0.329 177.121 176.870 -0.130 0.000 1.144 86 L CA 0.717 55.515 54.840 -0.071 0.000 0.863 86 L CB 0.793 42.798 42.059 -0.089 0.000 1.140 86 L HN 0.865 nan 8.230 nan 0.000 0.463 87 A N 3.564 126.211 122.820 -0.289 0.000 1.973 87 A HA 0.685 5.004 4.320 -0.000 0.000 0.210 87 A C 0.879 178.138 177.584 -0.542 0.000 1.200 87 A CA 0.794 52.479 52.037 -0.587 0.000 0.707 87 A CB -0.349 17.904 19.000 -1.245 0.000 0.862 87 A HN 1.006 nan 8.150 nan 0.000 0.461 88 G N -2.417 106.094 108.800 -0.481 0.000 2.322 88 G HA2 0.449 4.409 3.960 -0.000 0.000 0.295 88 G HA3 0.449 4.409 3.960 -0.000 0.000 0.295 88 G C -1.877 172.774 174.900 -0.416 0.000 1.369 88 G CA -0.005 44.910 45.100 -0.308 0.000 0.821 88 G HN 0.556 nan 8.290 nan 0.000 0.536 89 V N 1.227 120.908 119.914 -0.389 0.000 2.444 89 V HA 0.722 4.842 4.120 -0.000 0.000 0.294 89 V C 0.311 176.208 176.094 -0.330 0.000 1.022 89 V CA -0.521 61.525 62.300 -0.425 0.000 0.850 89 V CB 0.964 32.461 31.823 -0.543 0.000 0.992 89 V HN 0.955 nan 8.190 nan 0.000 0.426 90 I N 1.390 121.742 120.570 -0.363 0.000 3.145 90 I HA 0.973 5.143 4.170 -0.000 0.000 0.313 90 I C -0.557 175.511 176.117 -0.081 0.000 1.122 90 I CA -0.569 60.572 61.300 -0.264 0.000 0.987 90 I CB 2.703 40.436 38.000 -0.444 0.000 1.236 90 I HN 0.572 nan 8.210 nan 0.000 0.453 91 T N -0.792 113.856 114.554 0.157 0.000 2.889 91 T HA 0.383 4.733 4.350 -0.000 0.000 0.315 91 T C -0.071 174.802 174.700 0.288 0.000 1.291 91 T CA -0.383 61.847 62.100 0.217 0.000 1.028 91 T CB 1.266 70.221 68.868 0.143 0.000 1.235 91 T HN 0.740 nan 8.240 nan 0.000 0.491 92 H N 1.474 120.660 119.070 0.193 0.000 2.535 92 H HA 0.194 4.749 4.556 -0.000 0.000 0.273 92 H C 0.767 176.110 175.328 0.025 0.000 0.983 92 H CA 0.590 56.623 56.048 -0.025 0.000 1.238 92 H CB 0.103 29.784 29.762 -0.134 0.000 1.412 92 H HN 0.462 nan 8.280 nan 0.000 0.562 93 T N 0.305 114.964 114.554 0.175 0.000 2.817 93 T HA 0.289 4.639 4.350 -0.000 0.000 0.295 93 T C 1.163 175.926 174.700 0.105 0.000 0.958 93 T CA 0.816 62.985 62.100 0.115 0.000 1.157 93 T CB 0.560 69.487 68.868 0.097 0.000 0.898 93 T HN 0.606 nan 8.240 nan 0.000 0.536 94 G N 1.908 110.755 108.800 0.079 0.000 2.157 94 G HA2 0.032 3.992 3.960 -0.000 0.000 0.248 94 G HA3 0.032 3.992 3.960 -0.000 0.000 0.248 94 G C 0.070 175.017 174.900 0.079 0.000 0.979 94 G CA -0.139 45.004 45.100 0.072 0.000 0.650 94 G HN 1.157 nan 8.290 nan 0.000 0.529 95 A N -0.392 122.477 122.820 0.083 0.000 2.413 95 A HA 0.957 5.277 4.320 -0.000 0.000 0.307 95 A C 0.310 177.914 177.584 0.034 0.000 1.087 95 A CA 0.623 52.707 52.037 0.077 0.000 0.750 95 A CB 1.451 20.526 19.000 0.126 0.000 1.296 95 A HN 1.814 nan 8.150 nan 0.000 0.423 96 S N 0.635 116.345 115.700 0.016 0.000 2.730 96 S HA 0.781 5.250 4.470 -0.000 0.000 0.284 96 S C 1.001 175.577 174.600 -0.040 0.000 1.153 96 S CA 0.220 58.411 58.200 -0.014 0.000 0.995 96 S CB 0.763 63.957 63.200 -0.010 0.000 1.058 96 S HN 2.687 nan 8.310 nan 0.000 0.552 97 G N 1.879 110.642 108.800 -0.060 0.000 2.634 97 G HA2 -0.373 3.587 3.960 -0.000 0.000 0.309 97 G HA3 -0.373 3.587 3.960 -0.000 0.000 0.309 97 G C 0.240 175.050 174.900 -0.149 0.000 1.265 97 G CA 0.826 45.877 45.100 -0.082 0.000 0.998 97 G HN 1.041 nan 8.290 nan 0.000 0.551 98 N N 1.540 120.157 118.700 -0.137 0.000 2.328 98 N HA 0.182 4.922 4.740 -0.000 0.000 0.247 98 N C 0.251 175.690 175.510 -0.118 0.000 1.165 98 N CA 0.002 52.909 53.050 -0.239 0.000 0.873 98 N CB -0.121 38.286 38.487 -0.133 0.000 1.125 98 N HN 0.462 nan 8.380 nan 0.000 0.513 99 N N -0.109 118.566 118.700 -0.041 0.000 2.424 99 N HA 0.169 4.909 4.740 -0.000 0.000 0.257 99 N C -0.743 174.800 175.510 0.055 0.000 1.250 99 N CA 0.472 53.561 53.050 0.065 0.000 0.946 99 N CB 0.552 39.084 38.487 0.074 0.000 1.175 99 N HN 0.020 nan 8.380 nan 0.000 0.477 100 F N -0.691 119.425 119.950 0.277 0.000 2.579 100 F HA 0.519 5.046 4.527 -0.000 0.000 0.324 100 F C 0.412 176.396 175.800 0.307 0.000 1.058 100 F CA -0.883 57.275 58.000 0.264 0.000 0.944 100 F CB 1.491 40.669 39.000 0.297 0.000 1.245 100 F HN 0.129 nan 8.300 nan 0.000 0.477 101 V N -1.717 118.504 119.914 0.511 0.000 3.141 101 V HA 0.589 4.709 4.120 -0.000 0.000 0.312 101 V C -0.807 175.489 176.094 0.336 0.000 1.157 101 V CA -1.103 61.458 62.300 0.434 0.000 1.041 101 V CB 1.708 33.679 31.823 0.247 0.000 1.071 101 V HN 0.803 nan 8.190 nan 0.000 0.441 102 E N 0.187 120.532 120.200 0.242 0.000 2.331 102 E HA 0.378 4.727 4.350 -0.000 0.000 0.272 102 E C -1.118 175.508 176.600 0.044 0.000 1.036 102 E CA -0.554 55.844 56.400 -0.004 0.000 0.864 102 E CB 1.156 30.842 29.700 -0.023 0.000 1.035 102 E HN 0.896 nan 8.360 nan 0.000 0.408 103 c N 4.153 122.766 118.600 0.022 0.000 2.347 103 c HA 0.449 5.019 4.570 -0.000 0.000 0.353 103 c C 0.634 174.808 174.090 0.141 0.000 1.273 103 c CA -0.613 55.776 56.329 0.102 0.000 1.861 103 c CB -0.369 42.223 42.510 0.137 0.000 2.420 103 c HN 0.748 nan 8.230 nan 0.000 0.542 104 T N 0.000 114.617 114.554 0.104 0.000 3.816 104 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 104 T CA 0.000 62.136 62.100 0.059 0.000 1.349 104 T CB 0.000 68.889 68.868 0.034 0.000 0.612 104 T HN 0.000 nan 8.240 nan 0.000 0.658