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 1xau_1_A DATA FIRST_RESID 11 DATA SEQUENCE cEVQLNIKRN SKHSAWTGEL FKIEcPVKYc VHRPNVTWCK HNGTIWVPLE DATA SEQUENCE VGPQLYTSWE ENRSVPVFVL HFKPIHLSDN GSYScSTNFN SQVINSHSVT DATA SEQUENCE IHVR 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 11 c HA 0.000 nan 4.570 nan 0.000 0.325 11 c C 0.000 174.100 174.090 0.016 0.000 1.270 11 c CA 0.000 56.328 56.329 -0.002 0.000 1.963 11 c CB 0.000 42.504 42.510 -0.010 0.000 2.134 12 E N 3.877 124.089 120.200 0.019 0.000 2.356 12 E HA 0.654 5.004 4.350 0.000 0.000 0.275 12 E C -1.375 175.248 176.600 0.038 0.000 0.904 12 E CA -0.888 55.534 56.400 0.036 0.000 0.757 12 E CB 1.637 31.352 29.700 0.025 0.000 1.232 12 E HN 0.421 nan 8.360 nan 0.000 0.442 13 V N 2.337 122.286 119.914 0.059 0.000 2.508 13 V HA 0.115 4.235 4.120 0.000 0.000 0.281 13 V C -0.173 175.924 176.094 0.006 0.000 1.041 13 V CA 0.272 62.590 62.300 0.030 0.000 1.016 13 V CB 0.532 32.356 31.823 0.001 0.000 0.984 13 V HN 0.618 nan 8.190 nan 0.000 0.478 14 Q N 4.694 124.493 119.800 -0.002 0.000 2.421 14 Q HA 0.635 4.975 4.340 0.000 0.000 0.280 14 Q C -1.475 174.508 176.000 -0.027 0.000 1.085 14 Q CA -0.863 54.929 55.803 -0.019 0.000 0.807 14 Q CB 3.046 31.779 28.738 -0.008 0.000 1.405 14 Q HN 0.558 nan 8.270 nan 0.000 0.419 15 L N 2.124 123.310 121.223 -0.062 0.000 2.298 15 L HA 0.451 4.791 4.340 0.000 0.000 0.284 15 L C -0.238 176.598 176.870 -0.056 0.000 1.013 15 L CA -0.656 54.138 54.840 -0.078 0.000 0.824 15 L CB 1.016 42.989 42.059 -0.144 0.000 1.221 15 L HN 0.533 nan 8.230 nan 0.000 0.418 16 N N 4.137 122.830 118.700 -0.011 0.000 2.538 16 N HA 0.339 5.080 4.740 0.000 0.000 0.291 16 N C -0.039 175.509 175.510 0.063 0.000 1.323 16 N CA -0.113 52.955 53.050 0.029 0.000 0.934 16 N CB 0.471 38.980 38.487 0.035 0.000 1.255 16 N HN 0.511 nan 8.380 nan 0.000 0.509 17 I N 0.905 121.516 120.570 0.068 0.000 2.648 17 I HA -0.048 4.122 4.170 0.000 0.000 0.284 17 I C 0.998 177.211 176.117 0.159 0.000 1.153 17 I CA 0.125 61.495 61.300 0.117 0.000 1.426 17 I CB 0.722 38.803 38.000 0.136 0.000 1.381 17 I HN -0.148 nan 8.210 nan 0.000 0.571 18 K N 5.824 126.301 120.400 0.127 0.000 2.355 18 K HA 0.142 4.462 4.320 0.000 0.000 0.270 18 K C 0.298 176.923 176.600 0.042 0.000 1.003 18 K CA -0.399 55.942 56.287 0.089 0.000 0.957 18 K CB 0.512 33.046 32.500 0.057 0.000 0.939 18 K HN 0.487 nan 8.250 nan 0.000 0.482 19 R N 2.061 122.487 120.500 -0.123 0.000 2.623 19 R HA -0.148 4.192 4.340 0.000 0.000 0.271 19 R C 0.313 176.535 176.300 -0.131 0.000 1.043 19 R CA 0.727 56.618 56.100 -0.348 0.000 1.083 19 R CB 0.057 30.027 30.300 -0.549 0.000 0.974 19 R HN 0.835 nan 8.270 nan 0.000 0.436 20 N N 0.926 119.577 118.700 -0.082 0.000 2.782 20 N HA -0.220 4.520 4.740 0.000 0.000 0.251 20 N C -1.202 174.299 175.510 -0.015 0.000 1.101 20 N CA 1.222 54.250 53.050 -0.036 0.000 0.764 20 N CB -0.997 37.454 38.487 -0.060 0.000 1.122 20 N HN 0.485 nan 8.380 nan 0.000 0.561 21 S N -0.020 115.696 115.700 0.027 0.000 2.533 21 S HA 0.403 4.873 4.470 0.000 0.000 0.282 21 S C -0.244 174.354 174.600 -0.003 0.000 1.304 21 S CA 0.155 58.374 58.200 0.031 0.000 1.063 21 S CB 0.370 63.648 63.200 0.130 0.000 0.881 21 S HN 0.301 nan 8.310 nan 0.000 0.493 22 K N 3.244 123.538 120.400 -0.176 0.000 2.525 22 K HA 0.460 4.780 4.320 0.000 0.000 0.254 22 K C -1.411 174.912 176.600 -0.461 0.000 0.934 22 K CA -0.864 55.326 56.287 -0.162 0.000 0.802 22 K CB 1.574 34.003 32.500 -0.118 0.000 1.295 22 K HN 0.638 nan 8.250 nan 0.000 0.433 23 H N -0.175 118.940 119.070 0.074 0.000 2.961 23 H HA 0.422 4.978 4.556 0.000 0.000 0.371 23 H C -0.977 174.343 175.328 -0.014 0.000 1.190 23 H CA -0.760 55.336 56.048 0.080 0.000 1.138 23 H CB 2.523 32.417 29.762 0.220 0.000 1.816 23 H HN 0.482 nan 8.280 nan 0.000 0.551 24 S N 0.261 115.981 115.700 0.034 0.000 2.568 24 S HA 0.848 5.318 4.470 0.000 0.000 0.302 24 S C -0.386 173.954 174.600 -0.434 0.000 1.082 24 S CA -0.572 57.494 58.200 -0.223 0.000 1.009 24 S CB 2.168 65.238 63.200 -0.217 0.000 1.069 24 S HN 0.779 nan 8.310 nan 0.000 0.500 25 A N 0.919 123.278 122.820 -0.768 0.000 2.569 25 A HA 0.835 5.155 4.320 0.000 0.000 0.290 25 A C -2.272 174.798 177.584 -0.856 0.000 1.136 25 A CA -0.847 50.677 52.037 -0.855 0.000 0.710 25 A CB 0.931 19.049 19.000 -1.470 0.000 1.303 25 A HN 0.784 nan 8.150 nan 0.000 0.413 26 W N -0.085 121.040 121.300 -0.291 0.000 2.573 26 W HA 0.573 5.233 4.660 0.000 0.000 0.326 26 W C 0.735 177.130 176.519 -0.206 0.000 1.049 26 W CA -0.187 57.034 57.345 -0.206 0.000 1.220 26 W CB 1.998 31.387 29.460 -0.117 0.000 1.373 26 W HN 0.716 nan 8.180 nan 0.000 0.507 27 T N 1.318 115.905 114.554 0.054 0.000 2.946 27 T HA 0.329 4.680 4.350 0.000 0.000 0.311 27 T C 1.248 175.968 174.700 0.035 0.000 1.063 27 T CA 1.972 64.069 62.100 -0.004 0.000 1.139 27 T CB 0.091 68.973 68.868 0.022 0.000 0.994 27 T HN 1.141 nan 8.240 nan 0.000 0.547 28 G N 3.435 112.225 108.800 -0.016 0.000 2.253 28 G HA2 -0.206 3.754 3.960 0.000 0.000 0.251 28 G HA3 -0.206 3.754 3.960 0.000 0.000 0.251 28 G C 0.073 174.980 174.900 0.012 0.000 0.998 28 G CA 0.396 45.498 45.100 0.004 0.000 0.621 28 G HN 0.782 nan 8.290 nan 0.000 0.524 29 E N 0.014 120.232 120.200 0.030 0.000 2.390 29 E HA 0.451 4.801 4.350 0.000 0.000 0.261 29 E C -0.045 176.596 176.600 0.068 0.000 1.076 29 E CA -0.740 55.700 56.400 0.068 0.000 0.905 29 E CB 0.813 30.589 29.700 0.127 0.000 0.984 29 E HN 0.099 nan 8.360 nan 0.000 0.427 30 L N 2.871 124.150 121.223 0.094 0.000 2.360 30 L HA 0.272 4.612 4.340 0.000 0.000 0.276 30 L C -0.659 176.317 176.870 0.176 0.000 1.121 30 L CA 0.609 55.517 54.840 0.113 0.000 0.845 30 L CB -0.157 41.956 42.059 0.089 0.000 1.143 30 L HN 0.391 nan 8.230 nan 0.000 0.452 31 F N 4.297 124.244 119.950 -0.004 0.000 2.613 31 F HA 0.670 5.197 4.527 -0.000 0.000 0.310 31 F C -0.868 174.921 175.800 -0.018 0.000 1.085 31 F CA -0.833 57.129 58.000 -0.063 0.000 0.945 31 F CB 1.552 40.435 39.000 -0.196 0.000 1.298 31 F HN 0.523 nan 8.300 nan 0.000 0.455 32 K N 5.400 125.347 120.400 -0.755 0.000 2.508 32 K HA 0.784 5.104 4.320 0.000 0.000 0.260 32 K C -1.731 174.394 176.600 -0.791 0.000 0.949 32 K CA -0.927 54.999 56.287 -0.601 0.000 0.834 32 K CB 2.868 35.008 32.500 -0.599 0.000 1.365 32 K HN 0.737 nan 8.250 nan 0.000 0.437 33 I N -2.006 118.228 120.570 -0.560 0.000 2.846 33 I HA 0.552 4.723 4.170 0.000 0.000 0.307 33 I C -1.054 174.872 176.117 -0.319 0.000 1.053 33 I CA -0.943 60.104 61.300 -0.422 0.000 1.050 33 I CB 2.295 40.121 38.000 -0.290 0.000 1.239 33 I HN 0.683 nan 8.210 nan 0.000 0.439 34 E N 2.644 122.804 120.200 -0.068 0.000 2.288 34 E HA 0.457 4.807 4.350 0.000 0.000 0.268 34 E C -1.730 175.003 176.600 0.221 0.000 0.885 34 E CA -0.838 55.589 56.400 0.044 0.000 0.767 34 E CB 2.771 32.438 29.700 -0.055 0.000 1.220 34 E HN 0.735 nan 8.360 nan 0.000 0.427 35 c N 3.906 122.603 118.600 0.162 0.000 2.437 35 c HA 0.456 5.026 4.570 0.000 0.000 0.307 35 c C -2.724 171.376 174.090 0.017 0.000 1.093 35 c CA -2.333 54.013 56.329 0.028 0.000 1.463 35 c CB -0.495 41.870 42.510 -0.242 0.000 1.926 35 c HN 0.460 nan 8.230 nan 0.000 0.420 36 P HA 0.222 nan 4.420 nan 0.000 0.268 36 P C -0.888 176.459 177.300 0.078 0.000 1.204 36 P CA 0.243 63.386 63.100 0.071 0.000 0.768 36 P CB 0.745 32.480 31.700 0.059 0.000 0.842 37 V N 4.018 124.027 119.914 0.159 0.000 2.443 37 V HA 0.321 4.441 4.120 0.000 0.000 0.293 37 V C 0.105 176.312 176.094 0.188 0.000 1.021 37 V CA -0.652 61.762 62.300 0.189 0.000 0.848 37 V CB 1.600 33.638 31.823 0.358 0.000 0.998 37 V HN 0.404 nan 8.190 nan 0.000 0.424 38 K N 5.257 125.714 120.400 0.095 0.000 2.211 38 K HA 0.606 4.927 4.320 0.000 0.000 0.275 38 K C -1.295 175.343 176.600 0.064 0.000 1.024 38 K CA -0.393 55.903 56.287 0.017 0.000 0.887 38 K CB 1.007 33.502 32.500 -0.008 0.000 1.084 38 K HN 0.747 nan 8.250 nan 0.000 0.463 39 Y N 0.190 120.447 120.300 -0.073 0.000 2.644 39 Y HA 0.411 4.961 4.550 0.000 0.000 0.338 39 Y C 0.046 175.900 175.900 -0.078 0.000 1.119 39 Y CA -1.177 56.853 58.100 -0.117 0.000 1.060 39 Y CB 0.602 38.928 38.460 -0.225 0.000 1.294 39 Y HN 0.397 nan 8.280 nan 0.000 0.472 40 c N -0.555 118.124 118.600 0.131 0.000 2.469 40 c HA 0.252 4.822 4.570 0.000 0.000 0.309 40 c C 1.630 175.743 174.090 0.038 0.000 1.385 40 c CA 0.772 57.122 56.329 0.035 0.000 1.890 40 c CB 0.048 42.591 42.510 0.056 0.000 2.245 40 c HN 0.815 nan 8.230 nan 0.000 0.530 41 V N -1.116 118.868 119.914 0.117 0.000 3.671 41 V HA 0.197 4.317 4.120 0.000 0.000 0.202 41 V C -0.146 175.935 176.094 -0.020 0.000 1.188 41 V CA 0.272 62.529 62.300 -0.072 0.000 1.325 41 V CB -0.503 31.178 31.823 -0.236 0.000 1.470 41 V HN 0.423 nan 8.190 nan 0.000 0.520 42 H N 0.137 119.325 119.070 0.197 0.000 2.472 42 H HA 0.529 5.085 4.556 0.000 0.000 0.335 42 H C 0.083 175.142 175.328 -0.449 0.000 1.136 42 H CA -0.555 55.499 56.048 0.010 0.000 1.264 42 H CB 1.020 30.829 29.762 0.078 0.000 1.486 42 H HN 0.124 nan 8.280 nan 0.000 0.517 43 R N 3.563 123.637 120.500 -0.710 0.000 2.401 43 R HA 0.108 4.448 4.340 0.000 0.000 0.299 43 R C -2.269 173.533 176.300 -0.831 0.000 1.064 43 R CA -1.404 53.838 56.100 -1.429 0.000 1.000 43 R CB 0.317 29.867 30.300 -1.250 0.000 0.973 43 R HN 0.501 nan 8.270 nan 0.000 0.438 44 P HA 0.022 nan 4.420 nan 0.000 0.274 44 P C -1.157 175.982 177.300 -0.268 0.000 1.246 44 P CA -0.403 62.310 63.100 -0.646 0.000 0.795 44 P CB 0.561 31.763 31.700 -0.830 0.000 1.006 45 N N 0.983 119.620 118.700 -0.105 0.000 2.420 45 N HA 0.192 4.932 4.740 0.000 0.000 0.249 45 N C -1.097 174.314 175.510 -0.165 0.000 1.033 45 N CA -0.207 52.792 53.050 -0.085 0.000 0.944 45 N CB -0.048 38.428 38.487 -0.017 0.000 1.113 45 N HN 0.015 nan 8.380 nan 0.000 0.502 46 V N 2.492 122.192 119.914 -0.357 0.000 2.630 46 V HA 0.584 4.704 4.120 0.000 0.000 0.305 46 V C 0.520 176.341 176.094 -0.455 0.000 1.046 46 V CA -0.652 61.338 62.300 -0.517 0.000 0.934 46 V CB 1.604 32.891 31.823 -0.894 0.000 1.003 46 V HN 0.829 nan 8.190 nan 0.000 0.451 47 T N -0.207 114.218 114.554 -0.215 0.000 2.916 47 T HA 0.659 5.009 4.350 0.000 0.000 0.292 47 T C -1.173 173.523 174.700 -0.007 0.000 1.055 47 T CA -0.699 61.418 62.100 0.029 0.000 1.009 47 T CB 1.538 70.449 68.868 0.072 0.000 1.118 47 T HN 0.455 nan 8.240 nan 0.000 0.497 48 W N 0.204 121.634 121.300 0.217 0.000 2.516 48 W HA 0.640 5.300 4.660 -0.000 0.000 0.343 48 W C -0.301 176.327 176.519 0.182 0.000 1.094 48 W CA -0.413 57.041 57.345 0.181 0.000 1.250 48 W CB 1.429 30.971 29.460 0.136 0.000 1.308 48 W HN 0.847 nan 8.180 nan 0.000 0.588 49 C N 1.982 121.579 119.300 0.495 0.000 2.802 49 C HA 0.683 5.143 4.460 0.000 0.000 0.307 49 C C -0.424 174.914 174.990 0.579 0.000 1.222 49 C CA -1.279 58.003 59.018 0.439 0.000 1.580 49 C CB 1.731 29.682 27.740 0.351 0.000 2.119 49 C HN 0.617 nan 8.230 nan 0.000 0.479 50 K N 0.981 121.645 120.400 0.440 0.000 2.427 50 K HA 0.331 4.651 4.320 0.000 0.000 0.252 50 K C -0.904 175.715 176.600 0.030 0.000 0.931 50 K CA -0.377 56.007 56.287 0.161 0.000 0.793 50 K CB 1.067 33.496 32.500 -0.117 0.000 1.211 50 K HN 0.978 nan 8.250 nan 0.000 0.426 51 H N 3.415 122.181 119.070 -0.507 0.000 2.722 51 H HA 0.044 4.600 4.556 0.001 0.000 0.328 51 H C 0.048 175.123 175.328 -0.422 0.000 1.067 51 H CA 0.406 55.957 56.048 -0.828 0.000 1.447 51 H CB 1.037 30.004 29.762 -1.325 0.000 1.469 51 H HN 0.678 nan 8.280 nan 0.000 0.544 52 N N 3.187 121.529 118.700 -0.597 0.000 2.276 52 N HA 0.091 4.831 4.740 0.000 0.000 0.212 52 N C 1.159 176.494 175.510 -0.291 0.000 1.127 52 N CA 0.394 53.248 53.050 -0.326 0.000 0.834 52 N CB 0.673 39.023 38.487 -0.228 0.000 1.014 52 N HN 0.861 nan 8.380 nan 0.000 0.491 53 G N -0.562 108.039 108.800 -0.332 0.000 2.313 53 G HA2 -0.333 3.627 3.960 0.000 0.000 0.215 53 G HA3 -0.333 3.627 3.960 0.000 0.000 0.215 53 G C 0.942 175.769 174.900 -0.123 0.000 1.023 53 G CA 0.653 45.684 45.100 -0.115 0.000 0.626 53 G HN 0.633 nan 8.290 nan 0.000 0.503 54 T N -1.392 112.956 114.554 -0.343 0.000 3.057 54 T HA 0.629 4.979 4.350 0.000 0.000 0.254 54 T C 1.024 175.526 174.700 -0.330 0.000 0.965 54 T CA 0.986 62.964 62.100 -0.202 0.000 0.978 54 T CB 0.165 68.963 68.868 -0.118 0.000 1.169 54 T HN 1.570 nan 8.240 nan 0.000 0.489 55 I N -3.121 117.086 120.570 -0.605 0.000 3.264 55 I HA 0.775 4.945 4.170 0.000 0.000 0.315 55 I C -1.590 174.183 176.117 -0.572 0.000 1.154 55 I CA -2.069 58.982 61.300 -0.416 0.000 0.962 55 I CB 1.642 39.571 38.000 -0.118 0.000 1.265 55 I HN 0.005 nan 8.210 nan 0.000 0.463 56 W N 2.755 124.014 121.300 -0.068 0.000 2.351 56 W HA 0.615 5.275 4.660 -0.001 0.000 0.311 56 W C -0.205 176.310 176.519 -0.007 0.000 1.168 56 W CA -0.392 56.965 57.345 0.020 0.000 1.200 56 W CB 1.723 31.252 29.460 0.115 0.000 1.221 56 W HN 0.453 nan 8.180 nan 0.000 0.519 57 V N 1.992 122.043 119.914 0.228 0.000 2.914 57 V HA 0.688 4.808 4.120 0.000 0.000 0.314 57 V C -2.712 173.498 176.094 0.193 0.000 1.084 57 V CA -3.594 58.797 62.300 0.153 0.000 0.963 57 V CB 1.681 33.539 31.823 0.059 0.000 1.025 57 V HN 0.267 nan 8.190 nan 0.000 0.432 58 P HA 0.262 nan 4.420 nan 0.000 0.268 58 P C -0.709 176.696 177.300 0.174 0.000 1.204 58 P CA -0.054 63.148 63.100 0.169 0.000 0.768 58 P CB 0.445 32.222 31.700 0.127 0.000 0.842 59 L N 2.939 124.297 121.223 0.225 0.000 2.319 59 L HA 0.227 4.568 4.340 0.000 0.000 0.280 59 L C 0.366 177.335 176.870 0.164 0.000 1.099 59 L CA -0.126 54.843 54.840 0.215 0.000 0.828 59 L CB 0.072 42.312 42.059 0.301 0.000 1.150 59 L HN 0.328 nan 8.230 nan 0.000 0.442 60 E N 4.268 124.543 120.200 0.126 0.000 2.259 60 E HA 0.439 4.789 4.350 0.000 0.000 0.281 60 E C -0.743 175.907 176.600 0.084 0.000 1.037 60 E CA -0.695 55.764 56.400 0.099 0.000 0.854 60 E CB 1.001 30.750 29.700 0.081 0.000 1.051 60 E HN 0.588 nan 8.360 nan 0.000 0.409 61 V N 1.482 121.444 119.914 0.080 0.000 3.211 61 V HA 0.985 5.105 4.120 0.000 0.000 0.319 61 V C 0.521 176.655 176.094 0.066 0.000 1.096 61 V CA 0.202 62.538 62.300 0.059 0.000 1.029 61 V CB 1.295 33.161 31.823 0.071 0.000 1.137 61 V HN 0.841 nan 8.190 nan 0.000 0.453 62 G N -0.238 108.603 108.800 0.070 0.000 2.450 62 G HA2 0.440 4.401 3.960 0.000 0.000 0.273 62 G HA3 0.440 4.401 3.960 0.000 0.000 0.273 62 G C -2.423 172.524 174.900 0.077 0.000 1.221 62 G CA 0.262 45.403 45.100 0.069 0.000 0.900 62 G HN 0.603 nan 8.290 nan 0.000 0.483 63 P HA -0.020 nan 4.420 nan 0.000 0.225 63 P C 0.533 177.895 177.300 0.103 0.000 1.148 63 P CA 1.224 64.364 63.100 0.067 0.000 0.779 63 P CB 0.334 32.065 31.700 0.052 0.000 0.780 64 Q N -0.996 118.883 119.800 0.133 0.000 2.112 64 Q HA 0.345 4.685 4.340 0.000 0.000 0.222 64 Q C -0.608 175.466 176.000 0.124 0.000 0.798 64 Q CA -0.284 55.618 55.803 0.166 0.000 1.060 64 Q CB 0.911 29.790 28.738 0.235 0.000 1.184 64 Q HN 0.081 nan 8.270 nan 0.000 0.475 65 L N 1.012 122.292 121.223 0.095 0.000 2.562 65 L HA 0.406 4.746 4.340 0.000 0.000 0.266 65 L C -1.688 175.186 176.870 0.007 0.000 0.949 65 L CA -0.790 53.986 54.840 -0.108 0.000 0.879 65 L CB 1.244 43.211 42.059 -0.154 0.000 1.278 65 L HN 0.142 nan 8.230 nan 0.000 0.404 66 Y N 1.090 121.288 120.300 -0.170 0.000 2.705 66 Y HA 0.914 5.464 4.550 0.000 0.000 0.332 66 Y C -0.678 175.173 175.900 -0.080 0.000 1.221 66 Y CA -0.493 57.554 58.100 -0.088 0.000 1.059 66 Y CB 1.402 39.828 38.460 -0.056 0.000 1.298 66 Y HN 0.596 nan 8.280 nan 0.000 0.459 67 T N -0.657 113.992 114.554 0.158 0.000 2.930 67 T HA 0.859 5.209 4.350 0.000 0.000 0.290 67 T C -0.532 174.297 174.700 0.215 0.000 1.052 67 T CA -0.128 61.964 62.100 -0.012 0.000 1.017 67 T CB 1.478 70.303 68.868 -0.072 0.000 1.137 67 T HN 1.582 nan 8.240 nan 0.000 0.511 68 S N -0.486 115.259 115.700 0.075 0.000 2.615 68 S HA 0.673 5.143 4.470 0.000 0.000 0.269 68 S C -2.250 172.459 174.600 0.181 0.000 1.161 68 S CA -1.200 57.161 58.200 0.268 0.000 0.817 68 S CB 0.764 64.183 63.200 0.365 0.000 1.131 68 S HN 0.858 nan 8.310 nan 0.000 0.467 69 W N 0.896 122.362 121.300 0.276 0.000 2.573 69 W HA 0.589 5.249 4.660 -0.000 0.000 0.326 69 W C -0.176 176.448 176.519 0.176 0.000 1.049 69 W CA -0.252 57.252 57.345 0.265 0.000 1.220 69 W CB 1.690 31.290 29.460 0.234 0.000 1.373 69 W HN 0.688 nan 8.180 nan 0.000 0.507 70 E N 1.983 122.421 120.200 0.396 0.000 2.187 70 E HA 0.202 4.552 4.350 0.000 0.000 0.268 70 E C -0.321 176.432 176.600 0.255 0.000 0.896 70 E CA -0.498 56.055 56.400 0.256 0.000 0.766 70 E CB 1.980 31.774 29.700 0.156 0.000 1.142 70 E HN 0.439 nan 8.360 nan 0.000 0.408 71 E N 0.795 121.107 120.200 0.187 0.000 2.526 71 E HA -0.046 4.304 4.350 0.000 0.000 0.208 71 E C 0.386 177.042 176.600 0.093 0.000 0.997 71 E CA -0.052 56.432 56.400 0.140 0.000 0.961 71 E CB 0.170 29.938 29.700 0.114 0.000 1.030 71 E HN 0.368 nan 8.360 nan 0.000 0.483 72 N N 1.657 120.410 118.700 0.088 0.000 2.585 72 N HA -0.059 4.681 4.740 0.000 0.000 0.213 72 N C -0.195 175.346 175.510 0.051 0.000 1.385 72 N CA 0.218 53.304 53.050 0.061 0.000 0.871 72 N CB -0.055 38.465 38.487 0.056 0.000 1.154 72 N HN 0.035 nan 8.380 nan 0.000 0.474 73 R N -1.776 118.757 120.500 0.056 0.000 2.846 73 R HA 0.325 4.665 4.340 0.000 0.000 0.263 73 R C 0.722 177.043 176.300 0.035 0.000 1.080 73 R CA -0.347 55.779 56.100 0.044 0.000 0.961 73 R CB 0.421 30.752 30.300 0.052 0.000 1.231 73 R HN 0.140 nan 8.270 nan 0.000 0.465 74 S N -0.427 115.288 115.700 0.025 0.000 2.368 74 S HA -0.004 4.466 4.470 0.000 0.000 0.224 74 S C 0.971 175.574 174.600 0.006 0.000 1.029 74 S CA 0.499 58.705 58.200 0.010 0.000 0.988 74 S CB 0.011 63.215 63.200 0.007 0.000 0.838 74 S HN 0.217 nan 8.310 nan 0.000 0.462 75 V N 3.800 123.729 119.914 0.025 0.000 2.513 75 V HA 0.458 4.578 4.120 0.000 0.000 0.299 75 V C -2.572 173.579 176.094 0.096 0.000 1.035 75 V CA -2.319 60.001 62.300 0.032 0.000 0.889 75 V CB 1.455 33.299 31.823 0.035 0.000 0.988 75 V HN 0.159 nan 8.190 nan 0.000 0.440 76 P HA 0.210 nan 4.420 nan 0.000 0.269 76 P C -1.047 176.460 177.300 0.346 0.000 1.215 76 P CA -0.000 63.280 63.100 0.300 0.000 0.780 76 P CB 0.559 32.507 31.700 0.414 0.000 0.898 77 V N 3.331 123.459 119.914 0.356 0.000 2.577 77 V HA 0.338 4.458 4.120 0.000 0.000 0.303 77 V C -0.630 175.511 176.094 0.078 0.000 1.042 77 V CA -0.545 61.869 62.300 0.190 0.000 0.872 77 V CB 1.419 33.300 31.823 0.097 0.000 0.998 77 V HN 0.377 nan 8.190 nan 0.000 0.423 78 F N 5.877 125.560 119.950 -0.446 0.000 2.411 78 F HA 0.734 5.261 4.527 -0.000 0.000 0.350 78 F C -0.237 175.420 175.800 -0.239 0.000 1.114 78 F CA -0.546 56.934 58.000 -0.866 0.000 1.135 78 F CB 1.323 39.570 39.000 -1.255 0.000 1.120 78 F HN 0.258 nan 8.300 nan 0.000 0.495 79 V N 7.133 126.654 119.914 -0.655 0.000 2.680 79 V HA 0.443 4.563 4.120 0.000 0.000 0.309 79 V C -0.986 174.595 176.094 -0.855 0.000 1.052 79 V CA -0.990 60.960 62.300 -0.583 0.000 0.908 79 V CB 1.772 33.254 31.823 -0.569 0.000 1.001 79 V HN 0.668 nan 8.190 nan 0.000 0.431 80 L N 4.180 124.775 121.223 -1.047 0.000 2.287 80 L HA 0.580 4.920 4.340 0.000 0.000 0.287 80 L C -0.521 175.663 176.870 -1.143 0.000 1.022 80 L CA 0.186 54.244 54.840 -1.303 0.000 0.814 80 L CB 0.875 41.705 42.059 -2.049 0.000 1.217 80 L HN 0.646 nan 8.230 nan 0.000 0.420 81 H N 5.759 124.236 119.070 -0.988 0.000 2.481 81 H HA 0.337 4.894 4.556 0.000 0.000 0.333 81 H C -1.241 173.631 175.328 -0.761 0.000 1.066 81 H CA -0.268 55.275 56.048 -0.843 0.000 1.209 81 H CB 1.037 30.027 29.762 -1.285 0.000 1.445 81 H HN 0.479 nan 8.280 nan 0.000 0.488 82 F N 2.188 121.995 119.950 -0.238 0.000 2.404 82 F HA 0.259 4.786 4.527 0.000 0.000 0.354 82 F C 0.819 176.573 175.800 -0.077 0.000 1.122 82 F CA -0.565 57.346 58.000 -0.147 0.000 1.080 82 F CB 1.383 40.307 39.000 -0.126 0.000 1.131 82 F HN 0.265 nan 8.300 nan 0.000 0.471 83 K N 6.205 126.671 120.400 0.110 0.000 2.687 83 K HA 0.357 4.677 4.320 0.000 0.000 0.197 83 K C -3.004 173.645 176.600 0.081 0.000 1.049 83 K CA -1.566 54.790 56.287 0.114 0.000 1.030 83 K CB 1.073 33.696 32.500 0.205 0.000 1.261 83 K HN 0.259 nan 8.250 nan 0.000 0.565 84 P HA 0.315 nan 4.420 nan 0.000 0.307 84 P C -0.503 176.629 177.300 -0.280 0.000 1.307 84 P CA -0.831 62.225 63.100 -0.074 0.000 0.814 84 P CB 1.441 33.096 31.700 -0.075 0.000 1.311 85 I N -0.013 120.418 120.570 -0.232 0.000 2.581 85 I HA 0.201 4.371 4.170 0.000 0.000 0.288 85 I C -0.116 175.715 176.117 -0.476 0.000 1.047 85 I CA -0.190 60.899 61.300 -0.352 0.000 1.374 85 I CB 0.400 38.134 38.000 -0.443 0.000 1.423 85 I HN 0.373 nan 8.210 nan 0.000 0.549 86 H N 4.876 123.919 119.070 -0.045 0.000 2.771 86 H HA 0.342 4.898 4.556 0.000 0.000 0.367 86 H C 0.550 175.829 175.328 -0.081 0.000 1.172 86 H CA -0.882 55.145 56.048 -0.035 0.000 1.186 86 H CB 1.387 31.160 29.762 0.019 0.000 1.790 86 H HN 0.450 nan 8.280 nan 0.000 0.556 87 L N 0.192 121.459 121.223 0.074 0.000 2.081 87 L HA -0.221 4.119 4.340 0.000 0.000 0.212 87 L C 2.088 178.965 176.870 0.012 0.000 1.080 87 L CA 1.825 56.660 54.840 -0.009 0.000 0.754 87 L CB -0.464 41.592 42.059 -0.003 0.000 0.893 87 L HN 0.701 nan 8.230 nan 0.000 0.433 88 S N -1.635 114.104 115.700 0.064 0.000 2.500 88 S HA -0.151 4.319 4.470 0.000 0.000 0.239 88 S C 1.309 175.968 174.600 0.098 0.000 0.989 88 S CA 0.988 59.226 58.200 0.063 0.000 0.951 88 S CB -0.391 62.842 63.200 0.055 0.000 0.759 88 S HN 0.416 nan 8.310 nan 0.000 0.523 89 D N 1.535 122.002 120.400 0.111 0.000 2.363 89 D HA 0.090 4.730 4.640 0.000 0.000 0.220 89 D C 0.387 176.752 176.300 0.109 0.000 0.994 89 D CA 0.113 54.207 54.000 0.157 0.000 0.890 89 D CB -0.566 40.255 40.800 0.036 0.000 0.906 89 D HN 0.492 nan 8.370 nan 0.000 0.530 90 N N 0.358 119.065 118.700 0.013 0.000 2.353 90 N HA 0.228 4.968 4.740 0.000 0.000 0.248 90 N C 0.362 175.914 175.510 0.070 0.000 1.240 90 N CA 1.075 54.131 53.050 0.010 0.000 0.862 90 N CB 0.497 38.982 38.487 -0.003 0.000 1.086 90 N HN 0.157 nan 8.380 nan 0.000 0.453 91 G N 0.207 109.066 108.800 0.097 0.000 2.362 91 G HA2 0.156 4.116 3.960 0.000 0.000 0.288 91 G HA3 0.156 4.116 3.960 0.000 0.000 0.288 91 G C -1.665 173.251 174.900 0.026 0.000 1.305 91 G CA -0.803 44.293 45.100 -0.007 0.000 0.910 91 G HN 0.542 nan 8.290 nan 0.000 0.518 92 S N -0.339 115.287 115.700 -0.123 0.000 2.454 92 S HA 0.793 5.263 4.470 0.000 0.000 0.306 92 S C -1.305 173.370 174.600 0.125 0.000 1.100 92 S CA -0.298 57.956 58.200 0.090 0.000 1.087 92 S CB 1.065 64.279 63.200 0.023 0.000 1.019 92 S HN 0.473 nan 8.310 nan 0.000 0.480 93 Y N 0.953 121.577 120.300 0.540 0.000 2.524 93 Y HA 0.686 5.236 4.550 -0.000 0.000 0.344 93 Y C 0.586 176.810 175.900 0.540 0.000 1.012 93 Y CA -0.589 57.890 58.100 0.633 0.000 1.068 93 Y CB 2.081 40.811 38.460 0.449 0.000 1.249 93 Y HN 0.748 nan 8.280 nan 0.000 0.468 94 S N -0.100 115.912 115.700 0.521 0.000 2.625 94 S HA 0.808 5.278 4.470 0.000 0.000 0.271 94 S C -1.149 173.431 174.600 -0.033 0.000 1.161 94 S CA -1.008 57.222 58.200 0.049 0.000 0.820 94 S CB 0.960 63.799 63.200 -0.601 0.000 1.137 94 S HN 0.970 nan 8.310 nan 0.000 0.470 95 c N 0.625 119.019 118.600 -0.342 0.000 2.614 95 c HA 1.041 5.611 4.570 0.000 0.000 0.320 95 c C 0.021 173.905 174.090 -0.345 0.000 1.200 95 c CA -0.310 55.689 56.329 -0.550 0.000 1.700 95 c CB 0.618 42.536 42.510 -0.986 0.000 2.275 95 c HN 1.374 nan 8.230 nan 0.000 0.492 96 S N 0.165 115.697 115.700 -0.281 0.000 2.596 96 S HA 0.868 5.338 4.470 0.000 0.000 0.270 96 S C -0.939 173.562 174.600 -0.165 0.000 1.155 96 S CA -0.365 57.716 58.200 -0.198 0.000 0.827 96 S CB 1.671 64.783 63.200 -0.147 0.000 1.130 96 S HN 1.484 nan 8.310 nan 0.000 0.467 97 T N 0.719 115.207 114.554 -0.111 0.000 2.932 97 T HA 0.543 4.893 4.350 0.000 0.000 0.318 97 T C -2.191 172.510 174.700 0.001 0.000 1.265 97 T CA -0.690 61.368 62.100 -0.070 0.000 1.036 97 T CB 1.099 69.905 68.868 -0.104 0.000 1.209 97 T HN 0.611 nan 8.240 nan 0.000 0.484 98 N N 3.008 121.732 118.700 0.039 0.000 2.501 98 N HA 0.505 5.245 4.740 0.000 0.000 0.245 98 N C -1.611 173.984 175.510 0.141 0.000 0.974 98 N CA -0.278 52.806 53.050 0.056 0.000 0.941 98 N CB 0.788 39.291 38.487 0.027 0.000 1.122 98 N HN 0.514 nan 8.380 nan 0.000 0.507 99 F N 3.412 123.335 119.950 -0.045 0.000 2.562 99 F HA 0.384 4.911 4.527 0.000 0.000 0.319 99 F C 0.542 176.325 175.800 -0.027 0.000 1.154 99 F CA -0.293 57.682 58.000 -0.042 0.000 0.931 99 F CB 0.796 39.768 39.000 -0.047 0.000 1.198 99 F HN 0.568 nan 8.300 nan 0.000 0.444 100 N N 2.162 120.538 118.700 -0.540 0.000 1.308 100 N HA -0.248 4.492 4.740 0.000 0.000 0.165 100 N C -0.213 175.200 175.510 -0.162 0.000 0.874 100 N CA 1.781 54.604 53.050 -0.377 0.000 1.035 100 N CB -1.347 36.982 38.487 -0.264 0.000 1.338 100 N HN 0.453 nan 8.380 nan 0.000 0.503 101 S N 0.401 116.047 115.700 -0.090 0.000 2.557 101 S HA 0.177 4.647 4.470 0.000 0.000 0.223 101 S C -0.298 174.288 174.600 -0.022 0.000 0.969 101 S CA 0.203 58.373 58.200 -0.052 0.000 0.927 101 S CB -0.058 63.116 63.200 -0.044 0.000 0.806 101 S HN 0.642 nan 8.310 nan 0.000 0.489 102 Q N 0.091 119.888 119.800 -0.004 0.000 2.587 102 Q HA 0.596 4.936 4.340 0.000 0.000 0.293 102 Q C -0.941 175.070 176.000 0.019 0.000 1.083 102 Q CA -0.973 54.834 55.803 0.007 0.000 0.792 102 Q CB 0.702 29.446 28.738 0.009 0.000 1.484 102 Q HN -0.047 nan 8.270 nan 0.000 0.446 103 V N 1.529 121.446 119.914 0.006 0.000 2.432 103 V HA 0.440 4.560 4.120 0.000 0.000 0.275 103 V C 0.108 176.191 176.094 -0.018 0.000 1.043 103 V CA -0.452 61.846 62.300 -0.005 0.000 0.925 103 V CB 0.789 32.603 31.823 -0.014 0.000 0.985 103 V HN 0.601 nan 8.190 nan 0.000 0.466 104 I N 4.911 125.463 120.570 -0.029 0.000 2.441 104 I HA 0.478 4.648 4.170 0.000 0.000 0.295 104 I C -0.114 175.939 176.117 -0.108 0.000 0.994 104 I CA -0.303 60.964 61.300 -0.055 0.000 1.144 104 I CB 1.906 39.884 38.000 -0.037 0.000 1.314 104 I HN 0.650 nan 8.210 nan 0.000 0.445 105 N N 2.267 120.881 118.700 -0.143 0.000 2.545 105 N HA 0.657 5.397 4.740 0.000 0.000 0.289 105 N C -1.122 174.239 175.510 -0.248 0.000 1.279 105 N CA -0.650 52.276 53.050 -0.208 0.000 0.824 105 N CB 2.006 40.358 38.487 -0.224 0.000 1.395 105 N HN 0.678 nan 8.380 nan 0.000 0.526 106 S N -1.218 114.306 115.700 -0.294 0.000 2.709 106 S HA 0.483 4.953 4.470 0.000 0.000 0.302 106 S C -0.847 173.566 174.600 -0.311 0.000 1.127 106 S CA -0.857 57.168 58.200 -0.291 0.000 0.905 106 S CB 1.054 64.135 63.200 -0.198 0.000 1.151 106 S HN 0.412 nan 8.310 nan 0.000 0.510 107 H N 1.225 120.255 119.070 -0.067 0.000 2.597 107 H HA 0.486 5.042 4.556 0.001 0.000 0.370 107 H C 0.723 176.052 175.328 0.001 0.000 1.281 107 H CA 0.309 56.341 56.048 -0.027 0.000 1.422 107 H CB 0.961 30.731 29.762 0.013 0.000 1.524 107 H HN 0.853 nan 8.280 nan 0.000 0.607 108 S N 0.123 115.954 115.700 0.219 0.000 2.654 108 S HA 0.433 4.903 4.470 0.000 0.000 0.283 108 S C -0.053 174.720 174.600 0.288 0.000 1.180 108 S CA -0.895 57.468 58.200 0.272 0.000 1.021 108 S CB 1.711 65.176 63.200 0.441 0.000 1.018 108 S HN 0.386 nan 8.310 nan 0.000 0.532 109 V N 1.602 121.734 119.914 0.363 0.000 2.495 109 V HA 0.629 4.749 4.120 0.000 0.000 0.298 109 V C -0.639 175.670 176.094 0.358 0.000 1.031 109 V CA -0.173 62.322 62.300 0.326 0.000 0.871 109 V CB 1.682 33.712 31.823 0.344 0.000 0.988 109 V HN 1.089 nan 8.190 nan 0.000 0.432 110 T N 8.480 123.180 114.554 0.244 0.000 2.767 110 T HA 0.593 4.943 4.350 0.000 0.000 0.284 110 T C -0.473 174.340 174.700 0.189 0.000 0.973 110 T CA -0.235 61.990 62.100 0.209 0.000 0.996 110 T CB 0.793 69.722 68.868 0.102 0.000 0.927 110 T HN 0.485 nan 8.240 nan 0.000 0.456 111 I N 3.493 124.186 120.570 0.205 0.000 2.404 111 I HA 0.331 4.501 4.170 0.000 0.000 0.293 111 I C -0.078 176.045 176.117 0.010 0.000 0.992 111 I CA -0.847 60.491 61.300 0.063 0.000 1.149 111 I CB 1.331 39.299 38.000 -0.054 0.000 1.315 111 I HN 0.702 nan 8.210 nan 0.000 0.446 112 H N 5.767 124.729 119.070 -0.180 0.000 2.539 112 H HA 0.641 5.198 4.556 0.000 0.000 0.332 112 H C -1.536 173.596 175.328 -0.326 0.000 1.031 112 H CA -0.556 55.373 56.048 -0.200 0.000 1.206 112 H CB 1.494 31.151 29.762 -0.176 0.000 1.446 112 H HN 0.249 nan 8.280 nan 0.000 0.496 113 V N 7.220 126.697 119.914 -0.728 0.000 2.370 113 V HA 0.452 4.572 4.120 0.000 0.000 0.283 113 V C 0.371 176.011 176.094 -0.757 0.000 1.023 113 V CA -0.670 61.209 62.300 -0.702 0.000 0.857 113 V CB 1.003 32.560 31.823 -0.444 0.000 0.985 113 V HN 0.805 nan 8.190 nan 0.000 0.443 114 R N 0.000 120.050 120.500 -0.751 0.000 2.786 114 R HA 0.000 4.340 4.340 0.000 0.000 0.208 114 R CA 0.000 55.801 56.100 -0.498 0.000 0.921 114 R CB 0.000 29.788 30.300 -0.853 0.000 0.687 114 R HN 0.000 nan 8.270 nan 0.000 0.535