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 3pyo_1_T DATA FIRST_RESID 3 DATA SEQUENCE TAYDVILAPV LSEKAYAGFA EGKYTFWVHP KATKTEIKNA VETAFKVKVV DATA SEQUENCE KVNTLHVRGK KKRLGRYLGK RPDRKKAIVQ VAPGQKIEAL EG 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 3 T HA 0.000 nan 4.350 nan 0.000 0.228 3 T C 0.000 174.657 174.700 -0.071 0.000 1.109 3 T CA 0.000 62.087 62.100 -0.021 0.000 1.349 3 T CB 0.000 68.850 68.868 -0.031 0.000 0.612 4 A N 1.822 124.574 122.820 -0.112 0.000 2.018 4 A HA 0.288 4.608 4.320 -0.000 0.000 0.165 4 A C 0.621 178.034 177.584 -0.286 0.000 1.969 4 A CA -0.289 51.608 52.037 -0.234 0.000 1.528 4 A CB -0.471 18.311 19.000 -0.363 0.000 1.630 4 A HN 0.783 nan 8.150 nan 0.000 0.325 5 Y N 1.730 121.998 120.300 -0.053 0.000 2.553 5 Y HA 0.070 4.620 4.550 -0.000 0.000 0.303 5 Y C 1.201 177.073 175.900 -0.048 0.000 1.194 5 Y CA 0.690 58.750 58.100 -0.066 0.000 1.305 5 Y CB 0.196 38.606 38.460 -0.084 0.000 1.045 5 Y HN 0.280 nan 8.280 nan 0.000 0.514 6 D N -1.249 119.176 120.400 0.043 0.000 2.327 6 D HA -0.035 4.605 4.640 -0.000 0.000 0.205 6 D C 2.118 178.418 176.300 0.001 0.000 0.989 6 D CA 0.538 54.544 54.000 0.010 0.000 0.873 6 D CB 0.175 40.952 40.800 -0.039 0.000 0.955 6 D HN 0.195 nan 8.370 nan 0.000 0.515 7 V N 1.153 121.068 119.914 0.002 0.000 2.379 7 V HA -0.108 4.012 4.120 -0.000 0.000 0.245 7 V C 0.826 176.971 176.094 0.085 0.000 1.044 7 V CA 0.853 63.184 62.300 0.053 0.000 1.036 7 V CB -0.058 31.787 31.823 0.036 0.000 0.664 7 V HN 0.044 nan 8.190 nan 0.000 0.453 8 I N 0.261 120.853 120.570 0.037 0.000 2.352 8 I HA 0.145 4.315 4.170 -0.000 0.000 0.290 8 I C 0.844 176.983 176.117 0.036 0.000 1.036 8 I CA 0.672 61.964 61.300 -0.013 0.000 1.336 8 I CB 0.738 38.655 38.000 -0.138 0.000 1.407 8 I HN 0.005 nan 8.210 nan 0.000 0.497 9 L N 5.036 126.317 121.223 0.096 0.000 2.269 9 L HA 0.622 4.962 4.340 -0.000 0.000 0.200 9 L C 0.825 177.787 176.870 0.154 0.000 1.069 9 L CA 0.266 55.192 54.840 0.142 0.000 0.804 9 L CB -0.121 42.060 42.059 0.203 0.000 0.987 9 L HN 0.785 nan 8.230 nan 0.000 0.468 10 A N -1.085 121.860 122.820 0.208 0.000 2.550 10 A HA 0.550 4.870 4.320 -0.000 0.000 0.295 10 A C -2.910 174.856 177.584 0.303 0.000 1.001 10 A CA -0.765 51.416 52.037 0.239 0.000 0.660 10 A CB 0.197 19.368 19.000 0.285 0.000 1.308 10 A HN -0.194 nan 8.150 nan 0.000 0.426 11 P HA 0.380 nan 4.420 nan 0.000 0.280 11 P C -0.183 177.214 177.300 0.161 0.000 1.244 11 P CA -0.185 63.113 63.100 0.329 0.000 0.784 11 P CB 1.289 33.187 31.700 0.330 0.000 0.913 12 V N 5.372 125.229 119.914 -0.093 0.000 2.530 12 V HA 0.195 4.315 4.120 -0.000 0.000 0.282 12 V C -0.416 175.632 176.094 -0.076 0.000 1.048 12 V CA -0.250 61.875 62.300 -0.291 0.000 0.997 12 V CB -0.392 30.981 31.823 -0.751 0.000 0.987 12 V HN 0.280 nan 8.190 nan 0.000 0.477 13 L N 7.443 128.661 121.223 -0.008 0.000 2.360 13 L HA 0.558 4.898 4.340 -0.000 0.000 0.265 13 L C 0.067 176.728 176.870 -0.349 0.000 1.066 13 L CA 0.167 54.979 54.840 -0.048 0.000 0.929 13 L CB 0.783 42.947 42.059 0.175 0.000 1.306 13 L HN 0.735 nan 8.230 nan 0.000 0.434 14 S N 0.370 115.610 115.700 -0.766 0.000 2.546 14 S HA 0.360 4.830 4.470 -0.000 0.000 0.274 14 S C 0.574 174.614 174.600 -0.933 0.000 1.121 14 S CA -0.576 57.238 58.200 -0.643 0.000 0.887 14 S CB 1.888 64.873 63.200 -0.358 0.000 1.094 14 S HN 0.555 nan 8.310 nan 0.000 0.474 15 E N 2.472 122.357 120.200 -0.526 0.000 2.171 15 E HA -0.124 4.226 4.350 -0.000 0.000 0.197 15 E C 1.569 178.014 176.600 -0.258 0.000 0.997 15 E CA 1.434 57.674 56.400 -0.266 0.000 0.810 15 E CB -0.097 29.555 29.700 -0.081 0.000 0.738 15 E HN 0.686 nan 8.360 nan 0.000 0.467 16 K N 0.083 120.316 120.400 -0.280 0.000 2.097 16 K HA -0.030 4.290 4.320 -0.000 0.000 0.205 16 K C 1.982 178.377 176.600 -0.342 0.000 1.050 16 K CA 1.116 57.255 56.287 -0.247 0.000 0.938 16 K CB -0.085 32.295 32.500 -0.199 0.000 0.718 16 K HN 0.171 nan 8.250 nan 0.000 0.442 17 A N 0.025 122.561 122.820 -0.473 0.000 1.968 17 A HA -0.109 4.211 4.320 -0.000 0.000 0.217 17 A C 1.673 178.752 177.584 -0.843 0.000 1.169 17 A CA 0.931 52.620 52.037 -0.581 0.000 0.638 17 A CB -0.534 18.149 19.000 -0.528 0.000 0.812 17 A HN 0.311 nan 8.150 nan 0.000 0.446 18 Y N -0.283 119.617 120.300 -0.667 0.000 2.220 18 Y HA 0.069 4.619 4.550 -0.000 0.000 0.291 18 Y C 2.873 178.498 175.900 -0.458 0.000 1.129 18 Y CA 0.037 57.735 58.100 -0.671 0.000 1.161 18 Y CB -1.296 37.061 38.460 -0.172 0.000 0.997 18 Y HN 0.300 nan 8.280 nan 0.000 0.522 19 A N 0.186 122.915 122.820 -0.152 0.000 2.131 19 A HA -0.086 4.234 4.320 -0.000 0.000 0.220 19 A C 2.557 180.036 177.584 -0.175 0.000 1.158 19 A CA 1.601 53.569 52.037 -0.116 0.000 0.665 19 A CB -1.300 17.638 19.000 -0.104 0.000 0.795 19 A HN 0.463 nan 8.150 nan 0.000 0.460 20 G N -1.439 107.166 108.800 -0.325 0.000 2.464 20 G HA2 -0.037 3.923 3.960 -0.000 0.000 0.217 20 G HA3 -0.037 3.923 3.960 -0.000 0.000 0.217 20 G C 1.350 176.111 174.900 -0.232 0.000 1.138 20 G CA 0.666 45.576 45.100 -0.317 0.000 0.793 20 G HN 0.561 nan 8.290 nan 0.000 0.539 21 F N 1.510 121.394 119.950 -0.109 0.000 2.234 21 F HA 0.008 4.535 4.527 -0.000 0.000 0.299 21 F C 3.098 178.835 175.800 -0.105 0.000 1.087 21 F CA 0.242 58.180 58.000 -0.105 0.000 1.340 21 F CB 0.045 39.100 39.000 0.092 0.000 1.031 21 F HN 0.232 nan 8.300 nan 0.000 0.500 22 A N -0.276 122.602 122.820 0.097 0.000 1.908 22 A HA -0.182 4.138 4.320 -0.000 0.000 0.218 22 A C 1.314 178.885 177.584 -0.022 0.000 1.181 22 A CA 1.380 53.438 52.037 0.036 0.000 0.627 22 A CB -0.512 18.494 19.000 0.011 0.000 0.818 22 A HN 0.293 nan 8.150 nan 0.000 0.445 23 E N -1.236 118.919 120.200 -0.076 0.000 2.849 23 E HA 0.486 4.836 4.350 -0.000 0.000 0.257 23 E C 1.056 177.538 176.600 -0.197 0.000 1.306 23 E CA 0.266 56.599 56.400 -0.113 0.000 1.058 23 E CB 0.266 29.893 29.700 -0.121 0.000 1.249 23 E HN 0.077 nan 8.360 nan 0.000 0.638 24 G N 0.584 109.259 108.800 -0.208 0.000 3.379 24 G HA2 0.055 4.015 3.960 -0.000 0.000 0.253 24 G HA3 0.055 4.015 3.960 -0.000 0.000 0.253 24 G C -0.359 174.273 174.900 -0.446 0.000 1.262 24 G CA -0.032 44.893 45.100 -0.290 0.000 0.959 24 G HN 0.124 nan 8.290 nan 0.000 0.524 25 K N 1.055 121.156 120.400 -0.498 0.000 2.414 25 K HA 0.318 4.638 4.320 -0.000 0.000 0.251 25 K C -1.259 175.087 176.600 -0.424 0.000 1.037 25 K CA -0.511 55.536 56.287 -0.400 0.000 0.980 25 K CB 0.897 33.240 32.500 -0.261 0.000 1.280 25 K HN 0.291 nan 8.250 nan 0.000 0.451 26 Y N 0.832 121.070 120.300 -0.104 0.000 2.341 26 Y HA 0.232 4.782 4.550 -0.000 0.000 0.340 26 Y C 0.840 176.384 175.900 -0.593 0.000 0.997 26 Y CA -0.671 57.337 58.100 -0.153 0.000 1.149 26 Y CB 1.770 40.108 38.460 -0.204 0.000 1.171 26 Y HN 0.291 nan 8.280 nan 0.000 0.494 27 T N 4.914 119.192 114.554 -0.461 0.000 2.863 27 T HA 0.789 5.139 4.350 -0.000 0.000 0.285 27 T C -1.207 173.084 174.700 -0.682 0.000 1.009 27 T CA -0.523 61.182 62.100 -0.658 0.000 0.989 27 T CB 0.443 69.063 68.868 -0.413 0.000 1.004 27 T HN 0.439 nan 8.240 nan 0.000 0.455 28 F N 0.089 119.931 119.950 -0.180 0.000 2.741 28 F HA 0.628 5.155 4.527 -0.000 0.000 0.313 28 F C -1.376 174.290 175.800 -0.223 0.000 1.153 28 F CA -2.861 54.988 58.000 -0.252 0.000 0.931 28 F CB 0.227 39.198 39.000 -0.049 0.000 1.335 28 F HN 0.597 nan 8.300 nan 0.000 0.460 29 W N 1.174 122.659 121.300 0.309 0.000 2.181 29 W HA 0.575 5.235 4.660 -0.000 0.000 0.335 29 W C -0.498 176.114 176.519 0.155 0.000 1.310 29 W CA -0.324 57.124 57.345 0.172 0.000 1.226 29 W CB 0.756 30.286 29.460 0.117 0.000 1.155 29 W HN 0.345 nan 8.180 nan 0.000 0.565 30 V N 0.884 121.045 119.914 0.413 0.000 3.160 30 V HA 0.150 4.270 4.120 -0.000 0.000 0.310 30 V C -0.611 175.612 176.094 0.215 0.000 1.181 30 V CA -1.331 61.126 62.300 0.262 0.000 1.047 30 V CB 1.688 33.642 31.823 0.217 0.000 1.068 30 V HN 0.437 nan 8.190 nan 0.000 0.441 31 H N 3.338 122.467 119.070 0.098 0.000 2.886 31 H HA 0.201 4.757 4.556 -0.000 0.000 0.329 31 H C -1.932 173.431 175.328 0.059 0.000 1.044 31 H CA -0.833 55.256 56.048 0.069 0.000 1.456 31 H CB 1.390 31.183 29.762 0.052 0.000 1.464 31 H HN 0.280 nan 8.280 nan 0.000 0.573 32 P HA -0.197 nan 4.420 nan 0.000 0.216 32 P C -0.471 176.680 177.300 -0.248 0.000 1.157 32 P CA 1.906 64.808 63.100 -0.331 0.000 0.880 32 P CB 0.208 31.720 31.700 -0.314 0.000 0.791 33 K N 0.011 120.162 120.400 -0.415 0.000 2.231 33 K HA 0.569 4.889 4.320 -0.000 0.000 0.255 33 K C -0.568 176.137 176.600 0.176 0.000 1.108 33 K CA -0.329 55.953 56.287 -0.007 0.000 0.997 33 K CB 0.584 33.147 32.500 0.106 0.000 1.549 33 K HN -0.008 nan 8.250 nan 0.000 0.419 34 A N 1.883 124.766 122.820 0.105 0.000 2.465 34 A HA 0.332 4.652 4.320 -0.000 0.000 0.292 34 A C -0.351 177.278 177.584 0.076 0.000 1.041 34 A CA -0.827 51.284 52.037 0.123 0.000 0.718 34 A CB 0.973 20.064 19.000 0.152 0.000 1.266 34 A HN 0.398 nan 8.150 nan 0.000 0.403 35 T N 1.904 116.500 114.554 0.069 0.000 2.918 35 T HA 0.160 4.510 4.350 -0.000 0.000 0.302 35 T C 1.369 176.099 174.700 0.050 0.000 1.045 35 T CA -0.062 62.070 62.100 0.053 0.000 1.114 35 T CB 0.946 69.841 68.868 0.046 0.000 0.965 35 T HN 0.650 nan 8.240 nan 0.000 0.540 36 K N 1.027 121.452 120.400 0.042 0.000 2.152 36 K HA -0.121 4.199 4.320 -0.000 0.000 0.206 36 K C 2.404 179.029 176.600 0.042 0.000 1.048 36 K CA 1.363 57.674 56.287 0.040 0.000 0.933 36 K CB -0.217 32.301 32.500 0.030 0.000 0.721 36 K HN 0.548 nan 8.250 nan 0.000 0.447 37 T N 1.240 115.816 114.554 0.037 0.000 2.737 37 T HA -0.166 4.184 4.350 -0.000 0.000 0.265 37 T C 1.717 176.438 174.700 0.036 0.000 1.038 37 T CA 1.699 63.818 62.100 0.033 0.000 1.144 37 T CB -0.168 68.717 68.868 0.027 0.000 0.866 37 T HN 0.525 nan 8.240 nan 0.000 0.434 38 E N 0.951 121.173 120.200 0.038 0.000 2.274 38 E HA -0.082 4.268 4.350 -0.000 0.000 0.194 38 E C 1.865 178.491 176.600 0.044 0.000 0.996 38 E CA 0.600 57.021 56.400 0.034 0.000 0.840 38 E CB -0.260 29.461 29.700 0.034 0.000 0.772 38 E HN 0.316 nan 8.360 nan 0.000 0.491 39 I N 2.058 122.665 120.570 0.062 0.000 2.163 39 I HA -0.211 3.959 4.170 -0.000 0.000 0.240 39 I C 2.547 178.719 176.117 0.091 0.000 1.081 39 I CA 1.428 62.781 61.300 0.088 0.000 1.353 39 I CB -1.335 36.727 38.000 0.103 0.000 1.054 39 I HN 0.160 nan 8.210 nan 0.000 0.407 40 K N 2.048 122.493 120.400 0.074 0.000 2.001 40 K HA -0.251 4.069 4.320 -0.000 0.000 0.223 40 K C 1.726 178.365 176.600 0.065 0.000 1.055 40 K CA 2.580 58.909 56.287 0.070 0.000 0.965 40 K CB -0.548 31.981 32.500 0.049 0.000 0.730 40 K HN 0.388 nan 8.250 nan 0.000 0.449 41 N N -0.315 118.410 118.700 0.041 0.000 2.348 41 N HA -0.159 4.581 4.740 -0.000 0.000 0.185 41 N C 1.598 177.111 175.510 0.006 0.000 1.019 41 N CA 0.582 53.645 53.050 0.022 0.000 0.880 41 N CB -0.139 38.351 38.487 0.006 0.000 0.965 41 N HN 0.410 nan 8.380 nan 0.000 0.437 42 A N 0.785 123.613 122.820 0.014 0.000 1.843 42 A HA -0.030 4.290 4.320 -0.000 0.000 0.213 42 A C 2.314 179.916 177.584 0.030 0.000 1.202 42 A CA 0.767 52.790 52.037 -0.024 0.000 0.607 42 A CB -0.890 18.103 19.000 -0.012 0.000 0.847 42 A HN 0.168 nan 8.150 nan 0.000 0.445 43 V N 0.252 120.251 119.914 0.143 0.000 2.515 43 V HA -0.227 3.893 4.120 -0.000 0.000 0.250 43 V C 2.178 178.461 176.094 0.316 0.000 1.058 43 V CA 2.801 65.292 62.300 0.319 0.000 1.064 43 V CB -0.473 31.554 31.823 0.340 0.000 0.675 43 V HN 0.745 nan 8.190 nan 0.000 0.461 44 E N 0.364 120.668 120.200 0.172 0.000 2.033 44 E HA -0.257 4.093 4.350 -0.000 0.000 0.199 44 E C 1.858 178.521 176.600 0.105 0.000 1.011 44 E CA 2.191 58.669 56.400 0.131 0.000 0.815 44 E CB -0.315 29.431 29.700 0.076 0.000 0.755 44 E HN 0.799 nan 8.360 nan 0.000 0.451 45 T N -2.621 111.953 114.554 0.035 0.000 3.317 45 T HA 0.372 4.722 4.350 -0.000 0.000 0.250 45 T C 0.770 175.429 174.700 -0.069 0.000 1.106 45 T CA 0.359 62.447 62.100 -0.021 0.000 0.986 45 T CB 0.726 69.552 68.868 -0.070 0.000 1.010 45 T HN 0.202 nan 8.240 nan 0.000 0.560 46 A N -0.043 122.758 122.820 -0.032 0.000 2.287 46 A HA 0.615 4.935 4.320 -0.000 0.000 0.214 46 A C 0.905 178.180 177.584 -0.514 0.000 1.228 46 A CA -0.331 51.580 52.037 -0.209 0.000 0.939 46 A CB 0.236 19.085 19.000 -0.251 0.000 0.992 46 A HN 0.513 nan 8.150 nan 0.000 0.502 47 F N -0.471 119.505 119.950 0.045 0.000 2.880 47 F HA 0.276 4.803 4.527 -0.000 0.000 0.328 47 F C 0.642 176.455 175.800 0.021 0.000 1.146 47 F CA -0.246 57.770 58.000 0.026 0.000 1.135 47 F CB 0.418 39.430 39.000 0.021 0.000 1.151 47 F HN 0.070 nan 8.300 nan 0.000 0.523 48 K N -0.289 120.196 120.400 0.141 0.000 3.349 48 K HA -0.185 4.135 4.320 -0.000 0.000 0.310 48 K C 0.205 176.866 176.600 0.101 0.000 1.267 48 K CA 0.957 57.299 56.287 0.092 0.000 0.920 48 K CB -2.307 30.231 32.500 0.063 0.000 1.240 48 K HN 0.303 nan 8.250 nan 0.000 0.453 49 V N -2.616 117.381 119.914 0.139 0.000 3.406 49 V HA 0.679 4.799 4.120 -0.000 0.000 0.305 49 V C 0.099 176.254 176.094 0.101 0.000 1.136 49 V CA -0.940 61.429 62.300 0.114 0.000 1.011 49 V CB 2.024 33.923 31.823 0.126 0.000 1.221 49 V HN 0.015 nan 8.190 nan 0.000 0.454 50 K N 1.080 121.532 120.400 0.086 0.000 2.502 50 K HA 0.588 4.908 4.320 -0.000 0.000 0.254 50 K C -1.307 175.334 176.600 0.069 0.000 0.947 50 K CA -0.445 55.884 56.287 0.070 0.000 0.834 50 K CB 1.597 34.128 32.500 0.051 0.000 1.112 50 K HN 0.703 nan 8.250 nan 0.000 0.427 51 V N 3.898 123.854 119.914 0.070 0.000 2.607 51 V HA 0.213 4.333 4.120 -0.000 0.000 0.289 51 V C 1.292 177.409 176.094 0.039 0.000 1.053 51 V CA -0.515 61.821 62.300 0.060 0.000 0.996 51 V CB 1.510 33.376 31.823 0.071 0.000 0.995 51 V HN 0.537 nan 8.190 nan 0.000 0.476 52 V N 2.403 122.332 119.914 0.025 0.000 2.922 52 V HA 0.221 4.341 4.120 -0.000 0.000 0.242 52 V C 0.574 176.673 176.094 0.008 0.000 1.094 52 V CA 0.762 63.071 62.300 0.015 0.000 1.106 52 V CB 0.001 31.828 31.823 0.007 0.000 0.799 52 V HN 0.885 nan 8.190 nan 0.000 0.474 53 K N 0.550 120.951 120.400 0.002 0.000 2.513 53 K HA 0.623 4.943 4.320 -0.000 0.000 0.251 53 K C -1.991 174.604 176.600 -0.009 0.000 0.939 53 K CA -0.353 55.930 56.287 -0.006 0.000 0.793 53 K CB 2.714 35.204 32.500 -0.018 0.000 1.241 53 K HN -0.023 nan 8.250 nan 0.000 0.431 54 V N 3.044 122.956 119.914 -0.003 0.000 2.604 54 V HA 0.455 4.575 4.120 -0.000 0.000 0.305 54 V C -0.618 175.469 176.094 -0.012 0.000 1.043 54 V CA -0.909 61.390 62.300 -0.003 0.000 0.888 54 V CB 1.785 33.620 31.823 0.021 0.000 0.995 54 V HN 0.859 nan 8.190 nan 0.000 0.429 55 N N 1.434 120.117 118.700 -0.028 0.000 2.272 55 N HA 0.798 5.538 4.740 -0.000 0.000 0.305 55 N C -0.997 174.496 175.510 -0.029 0.000 1.103 55 N CA -0.630 52.401 53.050 -0.030 0.000 0.791 55 N CB 2.620 41.078 38.487 -0.049 0.000 1.356 55 N HN 0.834 nan 8.380 nan 0.000 0.486 56 T N -0.647 113.895 114.554 -0.020 0.000 2.916 56 T HA 0.667 5.017 4.350 -0.000 0.000 0.298 56 T C -1.172 173.518 174.700 -0.017 0.000 1.031 56 T CA -0.702 61.384 62.100 -0.024 0.000 0.993 56 T CB 1.107 69.959 68.868 -0.026 0.000 1.045 56 T HN 0.097 nan 8.240 nan 0.000 0.454 57 L N 2.203 123.412 121.223 -0.023 0.000 2.354 57 L HA 0.564 4.904 4.340 -0.000 0.000 0.264 57 L C 0.185 177.043 176.870 -0.021 0.000 1.008 57 L CA -0.906 53.944 54.840 0.017 0.000 0.819 57 L CB 1.634 43.717 42.059 0.040 0.000 1.339 57 L HN 0.720 nan 8.230 nan 0.000 0.420 58 H N 0.558 119.666 119.070 0.063 0.000 2.482 58 H HA 0.583 5.139 4.556 -0.000 0.000 0.344 58 H C -1.040 174.336 175.328 0.080 0.000 1.151 58 H CA -0.353 55.735 56.048 0.066 0.000 1.300 58 H CB 2.271 32.052 29.762 0.033 0.000 1.494 58 H HN 0.241 nan 8.280 nan 0.000 0.542 59 V N 4.488 124.520 119.914 0.198 0.000 2.327 59 V HA 0.164 4.284 4.120 -0.000 0.000 0.272 59 V C 0.490 176.628 176.094 0.075 0.000 1.019 59 V CA -0.675 61.707 62.300 0.137 0.000 0.814 59 V CB 0.634 32.553 31.823 0.161 0.000 1.040 59 V HN 0.634 nan 8.190 nan 0.000 0.440 60 R N 2.735 123.274 120.500 0.065 0.000 2.485 60 R HA 0.105 4.445 4.340 -0.000 0.000 0.304 60 R C 1.042 177.346 176.300 0.006 0.000 0.934 60 R CA 0.463 56.578 56.100 0.026 0.000 1.102 60 R CB 0.462 30.771 30.300 0.016 0.000 0.906 60 R HN 0.879 nan 8.270 nan 0.000 0.407 61 G N 3.892 112.684 108.800 -0.014 0.000 2.340 61 G HA2 -0.040 3.920 3.960 -0.000 0.000 0.245 61 G HA3 -0.040 3.920 3.960 -0.000 0.000 0.245 61 G C -0.135 174.754 174.900 -0.018 0.000 1.294 61 G CA -0.470 44.611 45.100 -0.032 0.000 0.896 61 G HN 0.508 nan 8.290 nan 0.000 0.522 62 K N 1.462 121.852 120.400 -0.017 0.000 2.276 62 K HA 0.179 4.499 4.320 -0.000 0.000 0.259 62 K C -0.192 176.403 176.600 -0.008 0.000 1.001 62 K CA -0.256 56.027 56.287 -0.007 0.000 0.927 62 K CB 0.621 33.119 32.500 -0.003 0.000 0.969 62 K HN 0.214 nan 8.250 nan 0.000 0.490 63 K N 2.977 123.376 120.400 -0.002 0.000 2.334 63 K HA 0.198 4.518 4.320 -0.000 0.000 0.265 63 K C -0.065 176.538 176.600 0.004 0.000 1.039 63 K CA -0.256 56.031 56.287 0.000 0.000 0.920 63 K CB 1.176 33.677 32.500 0.002 0.000 1.160 63 K HN 0.458 nan 8.250 nan 0.000 0.451 64 K N 2.411 122.814 120.400 0.005 0.000 2.209 64 K HA 0.401 4.721 4.320 -0.000 0.000 0.238 64 K C 0.006 176.617 176.600 0.019 0.000 1.028 64 K CA -0.535 55.758 56.287 0.010 0.000 0.935 64 K CB 0.913 33.417 32.500 0.007 0.000 1.162 64 K HN 0.679 nan 8.250 nan 0.000 0.485 65 R N 0.829 121.344 120.500 0.025 0.000 2.712 65 R HA 0.439 4.779 4.340 -0.000 0.000 0.272 65 R C -2.089 174.241 176.300 0.050 0.000 1.032 65 R CA -0.881 55.243 56.100 0.041 0.000 0.874 65 R CB 0.464 30.784 30.300 0.034 0.000 1.256 65 R HN 0.637 nan 8.270 nan 0.000 0.468 66 L N 1.211 122.483 121.223 0.083 0.000 2.493 66 L HA 0.539 4.879 4.340 -0.000 0.000 0.265 66 L C 0.405 177.374 176.870 0.164 0.000 0.954 66 L CA 0.619 55.516 54.840 0.095 0.000 0.844 66 L CB 1.872 43.977 42.059 0.078 0.000 1.302 66 L HN 1.130 nan 8.230 nan 0.000 0.405 67 G N 4.297 113.167 108.800 0.117 0.000 2.582 67 G HA2 -0.411 3.549 3.960 -0.000 0.000 0.288 67 G HA3 -0.411 3.549 3.960 -0.000 0.000 0.288 67 G C 0.282 175.181 174.900 -0.001 0.000 1.247 67 G CA 0.794 45.956 45.100 0.104 0.000 0.972 67 G HN 1.101 nan 8.290 nan 0.000 0.557 68 R N -0.591 119.794 120.500 -0.193 0.000 2.319 68 R HA 0.364 4.704 4.340 -0.000 0.000 0.204 68 R C 0.182 176.231 176.300 -0.418 0.000 0.954 68 R CA 0.502 56.401 56.100 -0.336 0.000 1.066 68 R CB -0.338 29.717 30.300 -0.408 0.000 0.991 68 R HN 0.456 nan 8.270 nan 0.000 0.486 69 Y N 1.231 121.529 120.300 -0.002 0.000 2.454 69 Y HA 0.248 4.798 4.550 -0.000 0.000 0.345 69 Y C 0.407 176.305 175.900 -0.003 0.000 0.970 69 Y CA -1.396 56.702 58.100 -0.003 0.000 1.204 69 Y CB 0.683 39.142 38.460 -0.003 0.000 1.122 69 Y HN 0.026 nan 8.280 nan 0.000 0.514 70 L N 3.459 124.737 121.223 0.092 0.000 2.485 70 L HA 0.533 4.873 4.340 -0.000 0.000 0.275 70 L C 0.475 177.386 176.870 0.068 0.000 1.207 70 L CA 0.469 55.343 54.840 0.058 0.000 0.855 70 L CB 0.336 42.413 42.059 0.029 0.000 1.114 70 L HN 0.809 nan 8.230 nan 0.000 0.485 71 G N 3.517 112.343 108.800 0.044 0.000 2.672 71 G HA2 0.580 4.540 3.960 -0.000 0.000 0.292 71 G HA3 0.580 4.540 3.960 -0.000 0.000 0.292 71 G C -1.861 173.048 174.900 0.015 0.000 1.375 71 G CA -0.730 44.389 45.100 0.032 0.000 0.890 71 G HN 0.568 nan 8.290 nan 0.000 0.476 72 K N 1.080 121.484 120.400 0.006 0.000 2.637 72 K HA 0.322 4.642 4.320 -0.000 0.000 0.248 72 K C -0.385 176.208 176.600 -0.012 0.000 0.971 72 K CA -0.752 55.533 56.287 -0.003 0.000 0.858 72 K CB 2.834 35.333 32.500 -0.002 0.000 1.170 72 K HN 0.384 nan 8.250 nan 0.000 0.443 73 R N 2.942 123.431 120.500 -0.019 0.000 2.543 73 R HA 0.148 4.488 4.340 -0.000 0.000 0.277 73 R C -2.013 174.261 176.300 -0.043 0.000 1.074 73 R CA -1.375 54.705 56.100 -0.034 0.000 1.076 73 R CB 0.172 30.448 30.300 -0.041 0.000 0.993 73 R HN 0.381 nan 8.270 nan 0.000 0.459 74 P HA -0.016 nan 4.420 nan 0.000 0.268 74 P C -0.985 176.269 177.300 -0.076 0.000 1.208 74 P CA -0.006 63.059 63.100 -0.058 0.000 0.777 74 P CB 0.561 32.222 31.700 -0.066 0.000 0.875 75 D N 0.928 121.294 120.400 -0.056 0.000 2.329 75 D HA 0.391 5.031 4.640 -0.000 0.000 0.246 75 D C 0.723 176.976 176.300 -0.078 0.000 1.111 75 D CA -0.053 53.920 54.000 -0.046 0.000 0.941 75 D CB 0.655 41.457 40.800 0.003 0.000 1.169 75 D HN 0.359 nan 8.370 nan 0.000 0.441 76 R N -0.427 120.028 120.500 -0.074 0.000 2.817 76 R HA 0.663 5.003 4.340 -0.000 0.000 0.268 76 R C -1.041 175.275 176.300 0.026 0.000 1.027 76 R CA -1.233 54.793 56.100 -0.124 0.000 0.928 76 R CB 1.635 31.650 30.300 -0.476 0.000 1.228 76 R HN 0.198 nan 8.270 nan 0.000 0.469 77 K N 1.411 121.881 120.400 0.117 0.000 2.545 77 K HA 0.302 4.622 4.320 -0.000 0.000 0.252 77 K C -1.155 175.650 176.600 0.341 0.000 0.948 77 K CA -0.579 55.767 56.287 0.099 0.000 0.827 77 K CB 1.862 34.307 32.500 -0.093 0.000 1.128 77 K HN 0.469 nan 8.250 nan 0.000 0.429 78 K N 1.725 122.291 120.400 0.276 0.000 2.185 78 K HA 0.524 4.844 4.320 -0.000 0.000 0.271 78 K C -1.057 175.552 176.600 0.015 0.000 1.013 78 K CA -0.364 55.972 56.287 0.083 0.000 0.943 78 K CB 1.503 33.971 32.500 -0.052 0.000 0.998 78 K HN 0.632 nan 8.250 nan 0.000 0.468 79 A N 3.740 126.550 122.820 -0.017 0.000 2.408 79 A HA 0.461 4.781 4.320 -0.000 0.000 0.295 79 A C -1.175 176.339 177.584 -0.116 0.000 1.040 79 A CA -0.763 51.270 52.037 -0.007 0.000 0.707 79 A CB 0.695 19.759 19.000 0.107 0.000 1.235 79 A HN 0.813 nan 8.150 nan 0.000 0.418 80 I N 3.283 123.774 120.570 -0.133 0.000 2.389 80 I HA 0.745 4.915 4.170 -0.000 0.000 0.288 80 I C -0.988 175.040 176.117 -0.147 0.000 0.999 80 I CA -0.866 60.311 61.300 -0.205 0.000 1.129 80 I CB 1.560 39.442 38.000 -0.198 0.000 1.288 80 I HN 0.567 nan 8.210 nan 0.000 0.444 81 V N 3.611 123.420 119.914 -0.175 0.000 2.581 81 V HA 0.551 4.671 4.120 -0.000 0.000 0.303 81 V C -0.474 175.569 176.094 -0.086 0.000 1.041 81 V CA -0.630 61.621 62.300 -0.082 0.000 0.907 81 V CB 1.503 33.321 31.823 -0.009 0.000 0.994 81 V HN 0.879 nan 8.190 nan 0.000 0.442 82 Q N 3.757 123.525 119.800 -0.054 0.000 2.430 82 Q HA 0.512 4.852 4.340 -0.000 0.000 0.245 82 Q C -0.468 175.524 176.000 -0.012 0.000 1.021 82 Q CA -0.471 55.295 55.803 -0.061 0.000 0.867 82 Q CB 0.921 29.626 28.738 -0.055 0.000 1.210 82 Q HN 1.107 nan 8.270 nan 0.000 0.487 83 V N 1.896 121.815 119.914 0.008 0.000 2.715 83 V HA 0.639 4.759 4.120 -0.000 0.000 0.299 83 V C 0.593 176.710 176.094 0.038 0.000 1.054 83 V CA -0.713 61.627 62.300 0.067 0.000 1.077 83 V CB 0.192 32.117 31.823 0.169 0.000 0.972 83 V HN 0.875 nan 8.190 nan 0.000 0.484 84 A N 6.257 129.103 122.820 0.044 0.000 2.603 84 A HA 0.258 4.578 4.320 -0.000 0.000 0.235 84 A C -1.492 176.107 177.584 0.026 0.000 1.035 84 A CA -0.401 51.654 52.037 0.030 0.000 0.755 84 A CB -0.791 18.230 19.000 0.034 0.000 0.954 84 A HN 0.923 nan 8.150 nan 0.000 0.511 85 P HA 0.202 nan 4.420 nan 0.000 0.259 85 P C 0.525 177.835 177.300 0.017 0.000 1.211 85 P CA 1.511 64.615 63.100 0.008 0.000 0.810 85 P CB 0.025 31.726 31.700 0.001 0.000 0.815 86 G N 2.600 111.415 108.800 0.024 0.000 2.337 86 G HA2 -0.037 3.923 3.960 -0.000 0.000 0.134 86 G HA3 -0.037 3.923 3.960 -0.000 0.000 0.134 86 G C -0.456 174.470 174.900 0.043 0.000 1.052 86 G CA -0.265 44.852 45.100 0.029 0.000 0.737 86 G HN 0.740 nan 8.290 nan 0.000 0.485 87 Q N -1.364 118.474 119.800 0.063 0.000 2.737 87 Q HA 0.789 5.129 4.340 -0.000 0.000 0.307 87 Q C -0.859 175.222 176.000 0.134 0.000 0.905 87 Q CA -1.099 54.752 55.803 0.081 0.000 0.753 87 Q CB 1.369 30.153 28.738 0.077 0.000 1.463 87 Q HN 0.696 nan 8.270 nan 0.000 0.455 88 K N -0.455 120.015 120.400 0.118 0.000 2.615 88 K HA 0.568 4.888 4.320 -0.000 0.000 0.291 88 K C -1.343 175.206 176.600 -0.086 0.000 1.017 88 K CA -0.989 55.375 56.287 0.128 0.000 0.882 88 K CB 1.319 33.889 32.500 0.116 0.000 1.522 88 K HN 0.464 nan 8.250 nan 0.000 0.412 89 I N 2.328 122.652 120.570 -0.409 0.000 2.460 89 I HA 0.165 4.335 4.170 -0.000 0.000 0.277 89 I C 0.605 176.536 176.117 -0.311 0.000 1.057 89 I CA -0.307 60.746 61.300 -0.412 0.000 1.179 89 I CB 0.478 38.022 38.000 -0.760 0.000 1.329 89 I HN 0.853 nan 8.210 nan 0.000 0.478 90 E N 3.414 123.530 120.200 -0.139 0.000 2.209 90 E HA -0.199 4.151 4.350 -0.000 0.000 0.196 90 E C 2.071 178.605 176.600 -0.111 0.000 0.993 90 E CA 1.472 57.807 56.400 -0.108 0.000 0.819 90 E CB 0.395 30.064 29.700 -0.052 0.000 0.745 90 E HN 0.785 nan 8.360 nan 0.000 0.477 91 A N 0.967 123.743 122.820 -0.074 0.000 1.877 91 A HA -0.146 4.174 4.320 -0.000 0.000 0.216 91 A C 2.125 179.655 177.584 -0.090 0.000 1.186 91 A CA 1.039 53.061 52.037 -0.025 0.000 0.620 91 A CB -0.477 18.587 19.000 0.106 0.000 0.822 91 A HN 0.154 nan 8.150 nan 0.000 0.443 92 L N -0.547 120.542 121.223 -0.223 0.000 2.313 92 L HA -0.093 4.247 4.340 -0.000 0.000 0.214 92 L C 2.460 179.014 176.870 -0.527 0.000 1.119 92 L CA 0.587 55.216 54.840 -0.352 0.000 0.809 92 L CB -0.377 41.353 42.059 -0.549 0.000 0.933 92 L HN 0.326 nan 8.230 nan 0.000 0.449 93 E N 0.694 120.633 120.200 -0.436 0.000 2.058 93 E HA -0.095 4.255 4.350 -0.000 0.000 0.194 93 E C 1.465 177.925 176.600 -0.233 0.000 0.997 93 E CA 0.807 56.993 56.400 -0.357 0.000 0.801 93 E CB -0.708 28.872 29.700 -0.201 0.000 0.746 93 E HN 0.420 nan 8.360 nan 0.000 0.450 94 G N 0.000 108.707 108.800 -0.155 0.000 5.446 94 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 94 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 94 G CA 0.000 45.042 45.100 -0.096 0.000 0.502 94 G HN 0.000 nan 8.290 nan 0.000 0.925