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 3i8f_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 0.000 174.757 174.700 0.095 0.000 1.109 3 T CA 0.000 62.150 62.100 0.084 0.000 1.349 3 T CB 0.000 68.890 68.868 0.037 0.000 0.612 4 A N 1.635 124.551 122.820 0.161 0.000 2.414 4 A HA 0.404 4.724 4.320 -0.000 0.000 0.165 4 A C 0.251 177.803 177.584 -0.052 0.000 1.718 4 A CA -0.216 51.839 52.037 0.030 0.000 1.268 4 A CB 0.066 19.043 19.000 -0.039 0.000 1.547 4 A HN 0.671 nan 8.150 nan 0.000 0.462 5 Y N 1.213 121.535 120.300 0.037 0.000 2.607 5 Y HA 0.277 4.827 4.550 -0.000 0.000 0.266 5 Y C 0.735 176.671 175.900 0.059 0.000 1.178 5 Y CA -0.124 58.014 58.100 0.063 0.000 1.226 5 Y CB -0.146 38.345 38.460 0.051 0.000 1.144 5 Y HN 0.335 nan 8.280 nan 0.000 0.528 6 D N -1.089 119.406 120.400 0.159 0.000 2.301 6 D HA -0.061 4.579 4.640 -0.000 0.000 0.206 6 D C 2.036 178.372 176.300 0.060 0.000 0.979 6 D CA 0.510 54.553 54.000 0.072 0.000 0.874 6 D CB 0.246 41.042 40.800 -0.006 0.000 0.968 6 D HN 0.061 nan 8.370 nan 0.000 0.510 7 V N 1.032 120.990 119.914 0.074 0.000 2.223 7 V HA -0.160 3.960 4.120 -0.000 0.000 0.244 7 V C 0.930 177.114 176.094 0.149 0.000 1.045 7 V CA 0.941 63.303 62.300 0.104 0.000 1.000 7 V CB -0.346 31.510 31.823 0.056 0.000 0.635 7 V HN 0.142 nan 8.190 nan 0.000 0.445 8 I N 0.382 121.044 120.570 0.153 0.000 2.533 8 I HA 0.039 4.209 4.170 -0.000 0.000 0.284 8 I C 0.891 177.184 176.117 0.292 0.000 1.109 8 I CA 0.794 62.244 61.300 0.250 0.000 1.412 8 I CB 0.571 38.762 38.000 0.318 0.000 1.396 8 I HN 0.102 nan 8.210 nan 0.000 0.543 9 L N 5.421 126.832 121.223 0.312 0.000 2.356 9 L HA 0.550 4.890 4.340 -0.000 0.000 0.193 9 L C 0.876 177.902 176.870 0.261 0.000 1.087 9 L CA 0.250 55.244 54.840 0.256 0.000 0.817 9 L CB -0.294 41.901 42.059 0.226 0.000 1.035 9 L HN 0.713 nan 8.230 nan 0.000 0.482 10 A N -0.993 122.016 122.820 0.314 0.000 2.581 10 A HA 0.732 5.052 4.320 -0.000 0.000 0.290 10 A C -2.792 174.873 177.584 0.134 0.000 1.119 10 A CA -0.923 51.261 52.037 0.245 0.000 0.670 10 A CB 0.983 20.141 19.000 0.262 0.000 1.280 10 A HN -0.145 nan 8.150 nan 0.000 0.425 11 P HA 0.410 nan 4.420 nan 0.000 0.294 11 P C -0.623 176.649 177.300 -0.047 0.000 1.294 11 P CA -0.374 62.598 63.100 -0.214 0.000 0.827 11 P CB 1.564 33.185 31.700 -0.131 0.000 0.992 12 V N 5.383 125.123 119.914 -0.289 0.000 2.427 12 V HA 0.262 4.382 4.120 -0.000 0.000 0.268 12 V C -0.657 175.327 176.094 -0.184 0.000 1.046 12 V CA -0.206 61.875 62.300 -0.365 0.000 0.970 12 V CB -0.686 30.599 31.823 -0.897 0.000 1.001 12 V HN 0.286 nan 8.190 nan 0.000 0.476 13 L N 7.045 128.240 121.223 -0.047 0.000 2.353 13 L HA 0.598 4.938 4.340 -0.000 0.000 0.269 13 L C 0.206 176.910 176.870 -0.277 0.000 1.085 13 L CA 0.197 54.967 54.840 -0.118 0.000 0.938 13 L CB 0.618 42.763 42.059 0.144 0.000 1.312 13 L HN 0.743 nan 8.230 nan 0.000 0.429 14 S N 0.566 115.904 115.700 -0.602 0.000 2.595 14 S HA 0.380 4.850 4.470 -0.000 0.000 0.281 14 S C 0.630 174.892 174.600 -0.564 0.000 1.117 14 S CA -0.515 57.436 58.200 -0.415 0.000 0.873 14 S CB 1.890 64.951 63.200 -0.232 0.000 1.108 14 S HN 0.626 nan 8.310 nan 0.000 0.477 15 E N 1.993 122.070 120.200 -0.206 0.000 2.097 15 E HA -0.130 4.220 4.350 -0.000 0.000 0.196 15 E C 1.638 178.212 176.600 -0.043 0.000 1.000 15 E CA 1.550 57.937 56.400 -0.022 0.000 0.804 15 E CB -0.080 29.642 29.700 0.037 0.000 0.740 15 E HN 0.624 nan 8.360 nan 0.000 0.454 16 K N 0.192 120.535 120.400 -0.095 0.000 2.057 16 K HA -0.086 4.234 4.320 -0.000 0.000 0.207 16 K C 2.131 178.653 176.600 -0.130 0.000 1.049 16 K CA 1.100 57.335 56.287 -0.087 0.000 0.931 16 K CB -0.164 32.277 32.500 -0.098 0.000 0.714 16 K HN 0.160 nan 8.250 nan 0.000 0.440 17 A N 0.542 123.219 122.820 -0.238 0.000 1.892 17 A HA -0.203 4.117 4.320 -0.000 0.000 0.218 17 A C 1.922 179.445 177.584 -0.100 0.000 1.188 17 A CA 1.605 53.469 52.037 -0.288 0.000 0.631 17 A CB -0.873 17.881 19.000 -0.410 0.000 0.822 17 A HN 0.376 nan 8.150 nan 0.000 0.447 18 Y N -0.364 120.070 120.300 0.224 0.000 2.133 18 Y HA 0.029 4.579 4.550 -0.000 0.000 0.287 18 Y C 2.997 179.105 175.900 0.347 0.000 1.134 18 Y CA 0.140 58.561 58.100 0.535 0.000 1.133 18 Y CB -1.371 37.242 38.460 0.256 0.000 0.987 18 Y HN 0.306 nan 8.280 nan 0.000 0.502 19 A N 0.550 123.537 122.820 0.279 0.000 1.971 19 A HA -0.237 4.082 4.320 -0.000 0.000 0.222 19 A C 2.634 180.264 177.584 0.077 0.000 1.182 19 A CA 2.137 54.260 52.037 0.144 0.000 0.649 19 A CB -1.555 17.484 19.000 0.066 0.000 0.818 19 A HN 0.510 nan 8.150 nan 0.000 0.458 20 G N -1.668 107.124 108.800 -0.013 0.000 2.432 20 G HA2 -0.134 3.826 3.960 -0.000 0.000 0.219 20 G HA3 -0.134 3.826 3.960 -0.000 0.000 0.219 20 G C 1.294 176.090 174.900 -0.173 0.000 1.135 20 G CA 0.957 45.969 45.100 -0.147 0.000 0.767 20 G HN 0.437 nan 8.290 nan 0.000 0.550 21 F N 1.925 121.832 119.950 -0.072 0.000 2.091 21 F HA -0.127 4.400 4.527 -0.000 0.000 0.299 21 F C 3.005 178.750 175.800 -0.092 0.000 1.103 21 F CA 1.107 59.050 58.000 -0.095 0.000 1.228 21 F CB -0.517 38.531 39.000 0.080 0.000 0.984 21 F HN 0.226 nan 8.300 nan 0.000 0.477 22 A N -1.162 121.753 122.820 0.158 0.000 2.255 22 A HA -0.155 4.165 4.320 -0.000 0.000 0.218 22 A C 0.822 178.414 177.584 0.013 0.000 1.175 22 A CA 1.475 53.558 52.037 0.077 0.000 0.682 22 A CB -0.787 18.250 19.000 0.060 0.000 0.784 22 A HN 0.399 nan 8.150 nan 0.000 0.482 23 E N -2.773 117.398 120.200 -0.048 0.000 2.369 23 E HA 0.535 4.885 4.350 -0.000 0.000 0.270 23 E C 0.604 177.079 176.600 -0.208 0.000 0.909 23 E CA -0.018 56.325 56.400 -0.095 0.000 0.775 23 E CB 1.154 30.795 29.700 -0.098 0.000 1.270 23 E HN 0.011 nan 8.360 nan 0.000 0.445 24 G N 2.241 110.934 108.800 -0.178 0.000 3.327 24 G HA2 -0.032 3.928 3.960 -0.000 0.000 0.218 24 G HA3 -0.032 3.928 3.960 -0.000 0.000 0.218 24 G C -0.294 174.360 174.900 -0.411 0.000 1.261 24 G CA 0.246 45.195 45.100 -0.252 0.000 1.438 24 G HN 0.182 nan 8.290 nan 0.000 0.530 25 K N 0.622 120.696 120.400 -0.543 0.000 2.389 25 K HA 0.358 4.678 4.320 -0.000 0.000 0.261 25 K C -1.199 174.963 176.600 -0.729 0.000 1.014 25 K CA -0.487 55.511 56.287 -0.483 0.000 0.920 25 K CB 1.127 33.442 32.500 -0.308 0.000 1.149 25 K HN 0.282 nan 8.250 nan 0.000 0.444 26 Y N 0.595 120.770 120.300 -0.209 0.000 2.360 26 Y HA 0.233 4.783 4.550 -0.000 0.000 0.337 26 Y C 0.714 176.546 175.900 -0.113 0.000 1.039 26 Y CA -0.720 57.230 58.100 -0.249 0.000 1.109 26 Y CB 2.175 40.660 38.460 0.041 0.000 1.201 26 Y HN 0.323 nan 8.280 nan 0.000 0.458 27 T N 4.581 119.084 114.554 -0.085 0.000 2.770 27 T HA 0.614 4.964 4.350 -0.000 0.000 0.283 27 T C -1.222 173.470 174.700 -0.013 0.000 0.988 27 T CA -0.414 61.642 62.100 -0.072 0.000 0.957 27 T CB -0.054 68.647 68.868 -0.278 0.000 0.930 27 T HN 0.343 nan 8.240 nan 0.000 0.443 28 F N 2.867 122.658 119.950 -0.266 0.000 2.579 28 F HA 0.609 5.136 4.527 -0.000 0.000 0.324 28 F C -0.416 175.259 175.800 -0.208 0.000 1.058 28 F CA -1.769 56.112 58.000 -0.198 0.000 0.944 28 F CB 1.405 40.346 39.000 -0.099 0.000 1.245 28 F HN 0.582 nan 8.300 nan 0.000 0.477 29 W N 2.128 123.528 121.300 0.167 0.000 2.338 29 W HA 0.654 5.314 4.660 -0.000 0.000 0.307 29 W C -0.890 175.710 176.519 0.134 0.000 1.167 29 W CA -0.492 56.912 57.345 0.098 0.000 1.208 29 W CB 1.320 30.820 29.460 0.066 0.000 1.228 29 W HN 0.107 nan 8.180 nan 0.000 0.499 30 V N 1.880 122.015 119.914 0.367 0.000 3.113 30 V HA 0.209 4.329 4.120 -0.000 0.000 0.316 30 V C -0.237 175.991 176.094 0.223 0.000 1.125 30 V CA -1.262 61.187 62.300 0.247 0.000 1.026 30 V CB 1.464 33.368 31.823 0.135 0.000 1.080 30 V HN 0.379 nan 8.190 nan 0.000 0.444 31 H N 3.200 122.330 119.070 0.099 0.000 3.001 31 H HA 0.131 4.687 4.556 -0.000 0.000 0.334 31 H C -2.058 173.307 175.328 0.062 0.000 1.034 31 H CA -0.939 55.154 56.048 0.075 0.000 1.420 31 H CB 1.144 30.944 29.762 0.063 0.000 1.405 31 H HN 0.273 nan 8.280 nan 0.000 0.593 32 P HA -0.172 nan 4.420 nan 0.000 0.213 32 P C 0.603 177.751 177.300 -0.254 0.000 1.170 32 P CA 2.045 65.013 63.100 -0.220 0.000 0.902 32 P CB 0.185 31.816 31.700 -0.114 0.000 0.789 33 K N -0.491 119.597 120.400 -0.520 0.000 2.643 33 K HA 0.128 4.448 4.320 -0.000 0.000 0.193 33 K C 0.565 177.117 176.600 -0.081 0.000 1.027 33 K CA -0.214 55.943 56.287 -0.218 0.000 1.033 33 K CB -0.458 31.953 32.500 -0.147 0.000 0.827 33 K HN 0.133 nan 8.250 nan 0.000 0.500 34 A N 1.190 123.962 122.820 -0.080 0.000 2.401 34 A HA 0.162 4.482 4.320 -0.000 0.000 0.259 34 A C 0.079 177.660 177.584 -0.004 0.000 1.103 34 A CA -0.114 51.934 52.037 0.018 0.000 0.789 34 A CB 0.426 19.456 19.000 0.050 0.000 1.035 34 A HN 0.083 nan 8.150 nan 0.000 0.491 35 T N 2.590 117.148 114.554 0.007 0.000 2.845 35 T HA 0.205 4.555 4.350 -0.000 0.000 0.288 35 T C 1.217 175.904 174.700 -0.022 0.000 0.980 35 T CA -0.451 61.646 62.100 -0.005 0.000 1.071 35 T CB 1.255 70.125 68.868 0.003 0.000 0.941 35 T HN 0.688 nan 8.240 nan 0.000 0.487 36 K N 1.347 121.729 120.400 -0.030 0.000 2.293 36 K HA -0.155 4.165 4.320 -0.000 0.000 0.204 36 K C 1.989 178.562 176.600 -0.045 0.000 1.045 36 K CA 1.356 57.616 56.287 -0.045 0.000 0.933 36 K CB -0.054 32.422 32.500 -0.041 0.000 0.736 36 K HN 0.497 nan 8.250 nan 0.000 0.463 37 T N 0.897 115.433 114.554 -0.031 0.000 2.755 37 T HA -0.111 4.239 4.350 -0.000 0.000 0.251 37 T C 1.642 176.323 174.700 -0.033 0.000 1.044 37 T CA 1.314 63.396 62.100 -0.030 0.000 1.154 37 T CB -0.067 68.790 68.868 -0.018 0.000 0.866 37 T HN 0.483 nan 8.240 nan 0.000 0.416 38 E N 0.736 120.922 120.200 -0.022 0.000 2.331 38 E HA -0.133 4.217 4.350 -0.000 0.000 0.199 38 E C 1.762 178.339 176.600 -0.039 0.000 1.008 38 E CA 0.908 57.296 56.400 -0.020 0.000 0.843 38 E CB -0.355 29.346 29.700 0.002 0.000 0.761 38 E HN 0.320 nan 8.360 nan 0.000 0.507 39 I N 2.008 122.547 120.570 -0.052 0.000 2.162 39 I HA -0.200 3.970 4.170 -0.000 0.000 0.238 39 I C 2.507 178.554 176.117 -0.117 0.000 1.076 39 I CA 1.239 62.485 61.300 -0.089 0.000 1.353 39 I CB -0.743 37.194 38.000 -0.106 0.000 1.063 39 I HN 0.093 nan 8.210 nan 0.000 0.408 40 K N 1.016 121.356 120.400 -0.100 0.000 2.013 40 K HA -0.324 3.996 4.320 -0.000 0.000 0.225 40 K C 1.873 178.421 176.600 -0.086 0.000 1.056 40 K CA 2.758 58.989 56.287 -0.094 0.000 0.971 40 K CB -0.592 31.869 32.500 -0.065 0.000 0.731 40 K HN 0.434 nan 8.250 nan 0.000 0.450 41 N N 0.037 118.698 118.700 -0.065 0.000 2.192 41 N HA -0.194 4.546 4.740 -0.000 0.000 0.188 41 N C 1.829 177.291 175.510 -0.081 0.000 1.013 41 N CA 0.777 53.792 53.050 -0.060 0.000 0.863 41 N CB -0.197 38.263 38.487 -0.046 0.000 0.990 41 N HN 0.392 nan 8.380 nan 0.000 0.430 42 A N 1.063 123.827 122.820 -0.094 0.000 1.877 42 A HA -0.123 4.197 4.320 -0.000 0.000 0.216 42 A C 2.441 179.959 177.584 -0.110 0.000 1.186 42 A CA 1.791 53.758 52.037 -0.117 0.000 0.620 42 A CB -0.867 18.076 19.000 -0.096 0.000 0.822 42 A HN 0.256 nan 8.150 nan 0.000 0.443 43 V N -2.630 117.206 119.914 -0.131 0.000 2.951 43 V HA -0.055 4.065 4.120 -0.000 0.000 0.255 43 V C 1.797 177.903 176.094 0.020 0.000 1.088 43 V CA 1.931 64.174 62.300 -0.094 0.000 1.109 43 V CB -0.607 30.969 31.823 -0.412 0.000 0.724 43 V HN 0.564 nan 8.190 nan 0.000 0.471 44 E N 1.538 121.720 120.200 -0.031 0.000 2.017 44 E HA -0.199 4.151 4.350 -0.000 0.000 0.193 44 E C 2.443 179.051 176.600 0.014 0.000 0.997 44 E CA 2.385 58.784 56.400 -0.002 0.000 0.804 44 E CB -0.307 29.379 29.700 -0.022 0.000 0.757 44 E HN 0.886 nan 8.360 nan 0.000 0.448 45 T N -0.760 113.776 114.554 -0.031 0.000 2.737 45 T HA -0.076 4.274 4.350 -0.000 0.000 0.265 45 T C 2.078 176.748 174.700 -0.050 0.000 1.038 45 T CA 1.335 63.404 62.100 -0.053 0.000 1.144 45 T CB -0.320 68.475 68.868 -0.122 0.000 0.866 45 T HN 0.148 nan 8.240 nan 0.000 0.434 46 A N 0.899 123.675 122.820 -0.073 0.000 1.902 46 A HA 0.211 4.531 4.320 -0.000 0.000 0.217 46 A C 1.648 179.178 177.584 -0.091 0.000 1.181 46 A CA 1.085 53.090 52.037 -0.054 0.000 0.623 46 A CB -0.782 18.244 19.000 0.042 0.000 0.818 46 A HN 0.581 nan 8.150 nan 0.000 0.443 47 F N -1.243 118.698 119.950 -0.015 0.000 2.647 47 F HA 0.331 4.858 4.527 -0.000 0.000 0.300 47 F C 0.402 176.200 175.800 -0.003 0.000 1.106 47 F CA -0.523 57.480 58.000 0.006 0.000 1.313 47 F CB 0.288 39.288 39.000 0.001 0.000 1.007 47 F HN -0.041 nan 8.300 nan 0.000 0.536 48 K N -0.070 120.398 120.400 0.114 0.000 3.003 48 K HA -0.186 4.134 4.320 -0.000 0.000 0.257 48 K C 0.085 176.733 176.600 0.079 0.000 0.958 48 K CA 0.916 57.245 56.287 0.070 0.000 0.707 48 K CB -2.174 30.353 32.500 0.044 0.000 1.279 48 K HN 0.341 nan 8.250 nan 0.000 0.479 49 V N -4.046 115.924 119.914 0.094 0.000 3.547 49 V HA 0.517 4.637 4.120 -0.000 0.000 0.289 49 V C 1.304 177.426 176.094 0.045 0.000 1.226 49 V CA -0.642 61.704 62.300 0.078 0.000 0.966 49 V CB 1.379 33.258 31.823 0.093 0.000 1.255 49 V HN -0.136 nan 8.190 nan 0.000 0.466 50 K N -1.027 119.395 120.400 0.037 0.000 2.403 50 K HA 0.460 4.780 4.320 -0.000 0.000 0.199 50 K C -0.363 176.236 176.600 -0.002 0.000 1.199 50 K CA 0.701 56.997 56.287 0.016 0.000 0.924 50 K CB 0.644 33.154 32.500 0.017 0.000 1.137 50 K HN 0.862 nan 8.250 nan 0.000 0.510 51 V N 1.646 121.558 119.914 -0.002 0.000 3.559 51 V HA -0.156 3.964 4.120 -0.000 0.000 0.476 51 V C 0.695 176.773 176.094 -0.026 0.000 0.682 51 V CA 0.476 62.759 62.300 -0.028 0.000 1.988 51 V CB -1.485 30.305 31.823 -0.056 0.000 2.423 51 V HN 0.095 nan 8.190 nan 0.000 0.500 52 V N 3.857 123.756 119.914 -0.025 0.000 3.644 52 V HA 0.382 4.502 4.120 -0.000 0.000 0.267 52 V C 0.704 176.779 176.094 -0.033 0.000 1.277 52 V CA 1.949 64.234 62.300 -0.024 0.000 1.096 52 V CB 0.567 32.380 31.823 -0.018 0.000 0.828 52 V HN 0.880 nan 8.190 nan 0.000 0.446 53 K N 0.288 120.661 120.400 -0.044 0.000 2.579 53 K HA 0.287 4.607 4.320 -0.000 0.000 0.257 53 K C -1.897 174.665 176.600 -0.065 0.000 0.950 53 K CA -0.213 56.044 56.287 -0.050 0.000 0.862 53 K CB 2.010 34.483 32.500 -0.046 0.000 1.317 53 K HN -0.059 nan 8.250 nan 0.000 0.436 54 V N 2.916 122.791 119.914 -0.066 0.000 2.732 54 V HA 0.561 4.681 4.120 -0.000 0.000 0.310 54 V C -0.009 176.042 176.094 -0.072 0.000 1.053 54 V CA -0.864 61.388 62.300 -0.080 0.000 0.957 54 V CB 1.703 33.476 31.823 -0.084 0.000 1.018 54 V HN 0.762 nan 8.190 nan 0.000 0.452 55 N N 0.851 119.502 118.700 -0.082 0.000 2.260 55 N HA 0.718 5.458 4.740 -0.000 0.000 0.293 55 N C -0.968 174.493 175.510 -0.082 0.000 1.058 55 N CA -0.496 52.509 53.050 -0.074 0.000 0.824 55 N CB 2.639 41.079 38.487 -0.078 0.000 1.551 55 N HN 0.914 nan 8.380 nan 0.000 0.475 56 T N -0.719 113.792 114.554 -0.071 0.000 2.887 56 T HA 0.837 5.186 4.350 -0.000 0.000 0.292 56 T C -0.997 173.661 174.700 -0.070 0.000 1.087 56 T CA -0.802 61.246 62.100 -0.085 0.000 1.009 56 T CB 1.480 70.290 68.868 -0.097 0.000 1.203 56 T HN 0.451 nan 8.240 nan 0.000 0.518 57 L N -1.718 119.449 121.223 -0.093 0.000 2.703 57 L HA 0.555 4.895 4.340 -0.000 0.000 0.257 57 L C -1.058 175.776 176.870 -0.060 0.000 0.923 57 L CA -1.285 53.534 54.840 -0.035 0.000 0.936 57 L CB 1.341 43.394 42.059 -0.012 0.000 1.482 57 L HN 0.749 nan 8.230 nan 0.000 0.432 58 H N 1.229 120.321 119.070 0.037 0.000 2.547 58 H HA 0.673 5.229 4.556 -0.000 0.000 0.362 58 H C -0.853 174.525 175.328 0.083 0.000 1.181 58 H CA -0.301 55.782 56.048 0.059 0.000 1.376 58 H CB 2.660 32.441 29.762 0.032 0.000 1.488 58 H HN 0.478 nan 8.280 nan 0.000 0.583 59 V N 3.947 124.003 119.914 0.235 0.000 2.419 59 V HA 0.092 4.212 4.120 -0.000 0.000 0.287 59 V C 1.148 177.317 176.094 0.126 0.000 1.017 59 V CA -0.845 61.568 62.300 0.188 0.000 0.844 59 V CB 1.460 33.450 31.823 0.279 0.000 1.011 59 V HN 0.720 nan 8.190 nan 0.000 0.429 60 R N 2.997 123.552 120.500 0.092 0.000 2.198 60 R HA -0.164 4.176 4.340 -0.000 0.000 0.258 60 R C 1.281 177.601 176.300 0.033 0.000 1.173 60 R CA 1.164 57.296 56.100 0.054 0.000 0.991 60 R CB -0.569 29.756 30.300 0.042 0.000 0.879 60 R HN 1.427 nan 8.270 nan 0.000 0.460 61 G N 2.354 111.170 108.800 0.027 0.000 2.883 61 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.219 61 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.219 61 G C -0.541 174.362 174.900 0.005 0.000 0.908 61 G CA 0.137 45.235 45.100 -0.003 0.000 0.978 61 G HN 0.275 nan 8.290 nan 0.000 0.365 62 K N 0.800 121.204 120.400 0.007 0.000 2.542 62 K HA 0.131 4.451 4.320 -0.000 0.000 0.276 62 K C 0.508 177.113 176.600 0.008 0.000 0.963 62 K CA 0.458 56.752 56.287 0.011 0.000 0.975 62 K CB 0.398 32.905 32.500 0.013 0.000 0.901 62 K HN 0.480 nan 8.250 nan 0.000 0.506 63 K N 2.730 123.137 120.400 0.012 0.000 2.240 63 K HA 0.231 4.551 4.320 -0.000 0.000 0.271 63 K C -0.775 175.834 176.600 0.014 0.000 1.018 63 K CA -0.547 55.748 56.287 0.014 0.000 0.874 63 K CB 1.148 33.656 32.500 0.014 0.000 1.098 63 K HN 0.438 nan 8.250 nan 0.000 0.458 64 K N 1.672 122.082 120.400 0.017 0.000 2.532 64 K HA 0.574 4.894 4.320 -0.000 0.000 0.265 64 K C -1.049 175.567 176.600 0.027 0.000 0.948 64 K CA -1.309 54.989 56.287 0.018 0.000 0.842 64 K CB 2.144 34.652 32.500 0.014 0.000 1.392 64 K HN 0.612 nan 8.250 nan 0.000 0.436 65 R N 0.851 121.369 120.500 0.029 0.000 2.795 65 R HA 0.543 4.883 4.340 -0.000 0.000 0.275 65 R C -1.176 175.146 176.300 0.037 0.000 0.981 65 R CA -1.125 55.000 56.100 0.042 0.000 0.917 65 R CB 1.520 31.847 30.300 0.045 0.000 1.202 65 R HN 0.637 nan 8.270 nan 0.000 0.469 66 L N 2.562 123.814 121.223 0.048 0.000 2.504 66 L HA 0.447 4.787 4.340 -0.000 0.000 0.249 66 L C -0.326 176.573 176.870 0.048 0.000 1.120 66 L CA 0.148 55.010 54.840 0.038 0.000 0.997 66 L CB 0.477 42.554 42.059 0.030 0.000 1.349 66 L HN 1.091 nan 8.230 nan 0.000 0.439 67 G N 2.606 111.430 108.800 0.040 0.000 2.825 67 G HA2 -0.303 3.657 3.960 -0.000 0.000 0.686 67 G HA3 -0.303 3.657 3.960 -0.000 0.000 0.686 67 G C 0.453 175.387 174.900 0.057 0.000 1.362 67 G CA 0.414 45.537 45.100 0.039 0.000 0.975 67 G HN 1.007 nan 8.290 nan 0.000 0.594 68 R N 0.257 120.774 120.500 0.030 0.000 1.575 68 R HA -0.337 4.003 4.340 -0.000 0.000 0.057 68 R C 0.775 177.066 176.300 -0.015 0.000 0.931 68 R CA 2.717 58.821 56.100 0.006 0.000 0.568 68 R CB -1.237 29.080 30.300 0.028 0.000 0.569 68 R HN 1.087 nan 8.270 nan 0.000 0.293 69 Y N 1.395 121.694 120.300 -0.001 0.000 2.404 69 Y HA 0.291 4.841 4.550 -0.000 0.000 0.344 69 Y C -0.042 175.857 175.900 -0.002 0.000 0.995 69 Y CA -0.598 57.502 58.100 -0.001 0.000 1.201 69 Y CB 0.754 39.213 38.460 -0.002 0.000 1.151 69 Y HN 0.117 nan 8.280 nan 0.000 0.517 70 L N 3.518 124.823 121.223 0.136 0.000 2.472 70 L HA 0.640 4.980 4.340 -0.000 0.000 0.260 70 L C 0.814 177.790 176.870 0.177 0.000 1.209 70 L CA 0.209 55.114 54.840 0.108 0.000 0.817 70 L CB 0.493 42.570 42.059 0.029 0.000 1.106 70 L HN 0.771 nan 8.230 nan 0.000 0.479 71 G N 0.204 109.063 108.800 0.098 0.000 2.441 71 G HA2 0.584 4.544 3.960 -0.000 0.000 0.294 71 G HA3 0.584 4.544 3.960 -0.000 0.000 0.294 71 G C -1.862 173.062 174.900 0.041 0.000 1.393 71 G CA -0.624 44.522 45.100 0.077 0.000 0.796 71 G HN 0.729 nan 8.290 nan 0.000 0.494 72 K N -0.581 119.835 120.400 0.026 0.000 2.532 72 K HA 0.713 5.033 4.320 -0.000 0.000 0.265 72 K C -0.489 176.112 176.600 0.001 0.000 0.948 72 K CA -1.031 55.264 56.287 0.013 0.000 0.842 72 K CB 2.215 34.723 32.500 0.013 0.000 1.392 72 K HN 0.561 nan 8.250 nan 0.000 0.436 73 R N 1.514 122.009 120.500 -0.008 0.000 2.707 73 R HA 0.261 4.601 4.340 -0.000 0.000 0.270 73 R C -1.993 174.290 176.300 -0.028 0.000 1.083 73 R CA -1.488 54.597 56.100 -0.025 0.000 1.182 73 R CB 0.149 30.426 30.300 -0.037 0.000 1.084 73 R HN 0.573 nan 8.270 nan 0.000 0.528 74 P HA 0.011 nan 4.420 nan 0.000 0.272 74 P C -1.108 176.167 177.300 -0.042 0.000 1.230 74 P CA -0.128 62.950 63.100 -0.037 0.000 0.788 74 P CB 0.596 32.270 31.700 -0.044 0.000 0.949 75 D N 2.371 122.765 120.400 -0.010 0.000 2.264 75 D HA 0.311 4.951 4.640 -0.000 0.000 0.250 75 D C 0.660 176.975 176.300 0.025 0.000 1.113 75 D CA -0.009 54.004 54.000 0.021 0.000 0.871 75 D CB 1.042 41.874 40.800 0.054 0.000 1.167 75 D HN 0.317 nan 8.370 nan 0.000 0.447 76 R N 0.865 121.385 120.500 0.033 0.000 3.029 76 R HA 0.695 5.035 4.340 -0.000 0.000 0.239 76 R C -0.364 176.052 176.300 0.193 0.000 1.351 76 R CA -1.115 55.021 56.100 0.060 0.000 1.052 76 R CB 1.308 31.507 30.300 -0.169 0.000 1.354 76 R HN 0.318 nan 8.270 nan 0.000 0.499 77 K N 0.201 120.755 120.400 0.257 0.000 2.588 77 K HA 0.389 4.709 4.320 -0.000 0.000 0.250 77 K C -1.180 175.520 176.600 0.167 0.000 0.972 77 K CA -0.913 55.438 56.287 0.107 0.000 0.821 77 K CB 1.852 34.178 32.500 -0.291 0.000 1.249 77 K HN 0.337 nan 8.250 nan 0.000 0.442 78 K N 1.160 121.587 120.400 0.046 0.000 2.132 78 K HA 0.524 4.844 4.320 -0.000 0.000 0.240 78 K C -0.399 176.132 176.600 -0.114 0.000 1.036 78 K CA -0.340 55.839 56.287 -0.180 0.000 0.888 78 K CB 0.931 33.220 32.500 -0.350 0.000 1.071 78 K HN 0.756 nan 8.250 nan 0.000 0.502 79 A N 1.901 124.644 122.820 -0.127 0.000 2.538 79 A HA 0.237 4.557 4.320 -0.000 0.000 0.293 79 A C -0.691 176.833 177.584 -0.100 0.000 1.065 79 A CA -0.758 51.218 52.037 -0.102 0.000 0.936 79 A CB 0.079 19.028 19.000 -0.085 0.000 1.481 79 A HN 0.770 nan 8.150 nan 0.000 0.394 80 I N 2.018 122.516 120.570 -0.119 0.000 2.416 80 I HA 0.679 4.849 4.170 -0.000 0.000 0.288 80 I C -0.383 175.662 176.117 -0.119 0.000 1.051 80 I CA -0.521 60.706 61.300 -0.122 0.000 1.375 80 I CB 1.328 39.239 38.000 -0.147 0.000 1.407 80 I HN 0.444 nan 8.210 nan 0.000 0.516 81 V N 3.609 123.455 119.914 -0.113 0.000 2.384 81 V HA 0.455 4.575 4.120 -0.000 0.000 0.287 81 V C -0.204 175.835 176.094 -0.091 0.000 1.020 81 V CA -0.709 61.519 62.300 -0.121 0.000 0.850 81 V CB 1.088 32.799 31.823 -0.187 0.000 0.987 81 V HN 0.900 nan 8.190 nan 0.000 0.436 82 Q N 3.401 123.148 119.800 -0.088 0.000 2.288 82 Q HA 0.555 4.895 4.340 -0.000 0.000 0.258 82 Q C -0.781 175.198 176.000 -0.034 0.000 0.957 82 Q CA 0.025 55.779 55.803 -0.081 0.000 0.919 82 Q CB 1.605 30.299 28.738 -0.074 0.000 1.185 82 Q HN 0.962 nan 8.270 nan 0.000 0.408 83 V N 4.063 123.976 119.914 -0.002 0.000 2.483 83 V HA 0.814 4.934 4.120 -0.000 0.000 0.295 83 V C -0.403 175.712 176.094 0.036 0.000 1.035 83 V CA -0.320 62.013 62.300 0.054 0.000 0.896 83 V CB 1.199 33.129 31.823 0.178 0.000 0.986 83 V HN 1.056 nan 8.190 nan 0.000 0.447 84 A N 7.937 130.775 122.820 0.031 0.000 2.613 84 A HA 0.288 4.608 4.320 -0.000 0.000 0.230 84 A C -2.222 175.381 177.584 0.032 0.000 1.051 84 A CA -0.260 51.791 52.037 0.023 0.000 0.754 84 A CB -0.845 18.168 19.000 0.022 0.000 0.979 84 A HN 0.835 nan 8.150 nan 0.000 0.510 85 P HA 0.192 nan 4.420 nan 0.000 0.264 85 P C 1.255 178.576 177.300 0.035 0.000 1.179 85 P CA 1.831 64.945 63.100 0.023 0.000 0.763 85 P CB 0.407 32.116 31.700 0.014 0.000 0.806 86 G N 1.330 110.155 108.800 0.041 0.000 2.458 86 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.237 86 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.237 86 G C 0.220 175.162 174.900 0.069 0.000 1.113 86 G CA -0.037 45.091 45.100 0.048 0.000 0.655 86 G HN 0.605 nan 8.290 nan 0.000 0.513 87 Q N 0.849 120.697 119.800 0.080 0.000 2.443 87 Q HA 0.550 4.890 4.340 -0.000 0.000 0.232 87 Q C 0.293 176.395 176.000 0.170 0.000 1.026 87 Q CA 0.669 56.537 55.803 0.108 0.000 0.924 87 Q CB 0.693 29.492 28.738 0.103 0.000 1.256 87 Q HN 0.764 nan 8.270 nan 0.000 0.519 88 K N -0.862 119.661 120.400 0.206 0.000 2.622 88 K HA 0.253 4.573 4.320 -0.000 0.000 0.263 88 K C -1.572 175.134 176.600 0.178 0.000 0.947 88 K CA -0.562 55.929 56.287 0.340 0.000 0.885 88 K CB 0.332 33.034 32.500 0.337 0.000 1.362 88 K HN 0.484 nan 8.250 nan 0.000 0.413 89 I N 4.006 124.534 120.570 -0.070 0.000 2.406 89 I HA -0.013 4.157 4.170 -0.000 0.000 0.293 89 I C 1.211 177.321 176.117 -0.012 0.000 1.101 89 I CA -0.255 60.962 61.300 -0.138 0.000 1.334 89 I CB 0.656 38.390 38.000 -0.444 0.000 1.421 89 I HN 0.690 nan 8.210 nan 0.000 0.513 90 E N 4.838 125.075 120.200 0.062 0.000 2.106 90 E HA -0.164 4.186 4.350 -0.000 0.000 0.192 90 E C 2.184 178.814 176.600 0.050 0.000 0.984 90 E CA 1.061 57.493 56.400 0.053 0.000 0.806 90 E CB 0.050 29.775 29.700 0.042 0.000 0.750 90 E HN 0.811 nan 8.360 nan 0.000 0.458 91 A N 0.755 123.625 122.820 0.083 0.000 2.245 91 A HA -0.142 4.178 4.320 -0.000 0.000 0.217 91 A C 2.046 179.709 177.584 0.131 0.000 1.171 91 A CA 1.027 53.124 52.037 0.100 0.000 0.688 91 A CB -0.316 18.746 19.000 0.104 0.000 0.781 91 A HN 0.164 nan 8.150 nan 0.000 0.479 92 L N -1.753 119.533 121.223 0.104 0.000 2.600 92 L HA 0.120 4.460 4.340 -0.000 0.000 0.213 92 L C 0.260 177.108 176.870 -0.036 0.000 1.045 92 L CA -0.118 54.783 54.840 0.101 0.000 0.863 92 L CB -0.328 41.857 42.059 0.210 0.000 1.189 92 L HN 0.262 nan 8.230 nan 0.000 0.484 93 E N 2.291 122.460 120.200 -0.051 0.000 2.168 93 E HA 0.215 4.565 4.350 -0.000 0.000 0.254 93 E C 0.041 176.528 176.600 -0.188 0.000 1.228 93 E CA 0.045 56.321 56.400 -0.206 0.000 0.956 93 E CB 0.280 29.958 29.700 -0.038 0.000 1.031 93 E HN 0.324 nan 8.360 nan 0.000 0.441 94 G N 0.000 108.631 108.800 -0.282 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 44.977 45.100 -0.205 0.000 0.502 94 G HN 0.000 nan 8.290 nan 0.000 0.925