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 2wrl_1_X DATA FIRST_RESID 3 DATA SEQUENCE TAYDVILAPV LSEKAYAGFA EGKYTFWVHP KATKTEIKNA VETAFKVKVV DATA SEQUENCE KVNTLHVRGK KKRLGRYLGK RPDRKKAIVQ VAPGQKIEAL EGL 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 0.000 174.727 174.700 0.045 0.000 1.109 3 T CA 0.000 62.107 62.100 0.012 0.000 1.349 3 T CB 0.000 68.869 68.868 0.001 0.000 0.612 4 A N -0.296 122.523 122.820 -0.003 0.000 1.693 4 A HA -0.292 4.028 4.320 -0.000 0.000 0.227 4 A C 1.225 178.709 177.584 -0.168 0.000 0.457 4 A CA 2.365 54.360 52.037 -0.070 0.000 1.106 4 A CB -2.550 16.431 19.000 -0.033 0.000 1.453 4 A HN 1.195 nan 8.150 nan 0.000 0.714 5 Y N -0.040 120.240 120.300 -0.033 0.000 2.396 5 Y HA 0.079 4.629 4.550 -0.000 0.000 0.292 5 Y C 2.074 177.950 175.900 -0.041 0.000 1.128 5 Y CA 0.910 58.987 58.100 -0.038 0.000 1.194 5 Y CB 0.037 38.468 38.460 -0.048 0.000 1.124 5 Y HN 0.444 nan 8.280 nan 0.000 0.543 6 D N 0.140 120.600 120.400 0.099 0.000 2.362 6 D HA -0.174 4.466 4.640 -0.000 0.000 0.215 6 D C 2.085 178.371 176.300 -0.023 0.000 0.978 6 D CA 1.059 55.065 54.000 0.009 0.000 0.921 6 D CB -0.143 40.624 40.800 -0.055 0.000 0.895 6 D HN 0.199 nan 8.370 nan 0.000 0.494 7 V N 1.183 121.090 119.914 -0.010 0.000 2.214 7 V HA -0.219 3.901 4.120 -0.000 0.000 0.245 7 V C 1.193 177.311 176.094 0.040 0.000 1.047 7 V CA 1.064 63.373 62.300 0.016 0.000 0.998 7 V CB -0.290 31.532 31.823 -0.002 0.000 0.633 7 V HN 0.059 nan 8.190 nan 0.000 0.446 8 I N 0.038 120.604 120.570 -0.007 0.000 2.588 8 I HA 0.086 4.256 4.170 -0.000 0.000 0.283 8 I C 0.888 177.019 176.117 0.024 0.000 1.119 8 I CA 0.802 62.068 61.300 -0.055 0.000 1.419 8 I CB 0.349 38.212 38.000 -0.229 0.000 1.394 8 I HN 0.051 nan 8.210 nan 0.000 0.562 9 L N 4.360 125.634 121.223 0.086 0.000 2.435 9 L HA 0.570 4.910 4.340 -0.000 0.000 0.195 9 L C 0.952 177.908 176.870 0.144 0.000 1.072 9 L CA 0.414 55.326 54.840 0.120 0.000 0.833 9 L CB -0.266 41.888 42.059 0.158 0.000 1.081 9 L HN 0.775 nan 8.230 nan 0.000 0.485 10 A N -0.868 122.095 122.820 0.238 0.000 2.593 10 A HA 0.802 5.122 4.320 -0.000 0.000 0.304 10 A C -2.754 175.089 177.584 0.432 0.000 1.233 10 A CA -0.758 51.453 52.037 0.291 0.000 0.661 10 A CB 0.659 19.826 19.000 0.279 0.000 1.338 10 A HN -0.117 nan 8.150 nan 0.000 0.495 11 P HA 0.478 nan 4.420 nan 0.000 0.310 11 P C 1.092 178.656 177.300 0.441 0.000 1.292 11 P CA 0.573 64.014 63.100 0.570 0.000 0.861 11 P CB 1.231 33.241 31.700 0.516 0.000 1.337 12 V N -0.983 119.100 119.914 0.282 0.000 2.244 12 V HA -0.282 3.838 4.120 -0.000 0.000 0.248 12 V C 1.515 177.678 176.094 0.114 0.000 1.038 12 V CA 2.381 64.710 62.300 0.049 0.000 1.026 12 V CB -2.305 29.501 31.823 -0.028 0.000 0.660 12 V HN 0.562 nan 8.190 nan 0.000 0.472 13 L N -0.730 120.574 121.223 0.134 0.000 4.053 13 L HA -0.118 4.222 4.340 -0.000 0.000 0.396 13 L C 0.020 176.757 176.870 -0.222 0.000 1.163 13 L CA 0.318 55.227 54.840 0.115 0.000 0.912 13 L CB -2.318 39.888 42.059 0.246 0.000 2.121 13 L HN 0.700 nan 8.230 nan 0.000 0.674 14 S N -1.542 113.668 115.700 -0.817 0.000 2.565 14 S HA 0.316 4.786 4.470 -0.000 0.000 0.269 14 S C 0.592 174.675 174.600 -0.861 0.000 1.153 14 S CA -0.253 57.538 58.200 -0.682 0.000 0.835 14 S CB 2.338 65.347 63.200 -0.319 0.000 1.122 14 S HN 0.284 nan 8.310 nan 0.000 0.462 15 E N 2.179 122.145 120.200 -0.390 0.000 2.095 15 E HA -0.244 4.106 4.350 -0.000 0.000 0.212 15 E C 1.684 178.145 176.600 -0.232 0.000 1.044 15 E CA 2.349 58.634 56.400 -0.191 0.000 0.857 15 E CB -0.063 29.581 29.700 -0.092 0.000 0.764 15 E HN 0.536 nan 8.360 nan 0.000 0.462 16 K N -0.881 119.373 120.400 -0.243 0.000 2.057 16 K HA -0.068 4.252 4.320 -0.000 0.000 0.206 16 K C 2.074 178.469 176.600 -0.341 0.000 1.050 16 K CA 1.023 57.171 56.287 -0.232 0.000 0.935 16 K CB -0.288 32.100 32.500 -0.187 0.000 0.715 16 K HN 0.220 nan 8.250 nan 0.000 0.439 17 A N 0.701 123.249 122.820 -0.453 0.000 1.884 17 A HA -0.222 4.098 4.320 -0.000 0.000 0.219 17 A C 1.957 179.086 177.584 -0.759 0.000 1.197 17 A CA 1.783 53.480 52.037 -0.565 0.000 0.637 17 A CB -1.004 17.648 19.000 -0.580 0.000 0.827 17 A HN 0.379 nan 8.150 nan 0.000 0.450 18 Y N -0.467 119.477 120.300 -0.594 0.000 2.133 18 Y HA 0.040 4.590 4.550 -0.000 0.000 0.287 18 Y C 2.910 178.436 175.900 -0.622 0.000 1.134 18 Y CA 0.094 57.721 58.100 -0.788 0.000 1.133 18 Y CB -1.426 36.959 38.460 -0.124 0.000 0.987 18 Y HN 0.297 nan 8.280 nan 0.000 0.502 19 A N 0.368 123.085 122.820 -0.172 0.000 2.255 19 A HA -0.122 4.198 4.320 -0.000 0.000 0.218 19 A C 2.469 179.925 177.584 -0.213 0.000 1.175 19 A CA 1.599 53.557 52.037 -0.131 0.000 0.682 19 A CB -1.404 17.535 19.000 -0.101 0.000 0.784 19 A HN 0.512 nan 8.150 nan 0.000 0.482 20 G N -1.800 106.756 108.800 -0.406 0.000 2.603 20 G HA2 0.039 3.999 3.960 -0.000 0.000 0.214 20 G HA3 0.039 3.999 3.960 -0.000 0.000 0.214 20 G C 1.173 175.844 174.900 -0.382 0.000 1.140 20 G CA 0.396 45.257 45.100 -0.398 0.000 0.800 20 G HN 0.557 nan 8.290 nan 0.000 0.533 21 F N 1.647 121.415 119.950 -0.304 0.000 2.449 21 F HA 0.006 4.533 4.527 -0.000 0.000 0.299 21 F C 2.849 178.488 175.800 -0.270 0.000 1.092 21 F CA -0.037 57.686 58.000 -0.462 0.000 1.446 21 F CB 0.105 38.898 39.000 -0.344 0.000 1.084 21 F HN 0.243 nan 8.300 nan 0.000 0.567 22 A N 0.446 123.252 122.820 -0.024 0.000 1.830 22 A HA -0.151 4.169 4.320 -0.000 0.000 0.214 22 A C 1.107 178.687 177.584 -0.008 0.000 1.218 22 A CA 1.069 53.101 52.037 -0.009 0.000 0.628 22 A CB -0.755 18.228 19.000 -0.027 0.000 0.860 22 A HN 0.257 nan 8.150 nan 0.000 0.454 23 E N -1.031 119.153 120.200 -0.027 0.000 2.421 23 E HA 0.429 4.779 4.350 -0.000 0.000 0.253 23 E C 0.761 177.374 176.600 0.022 0.000 1.277 23 E CA 0.370 56.769 56.400 -0.001 0.000 0.968 23 E CB 0.051 29.742 29.700 -0.015 0.000 1.040 23 E HN 0.393 nan 8.360 nan 0.000 0.512 24 G N 0.990 109.837 108.800 0.077 0.000 3.090 24 G HA2 -0.019 3.941 3.960 -0.000 0.000 0.259 24 G HA3 -0.019 3.941 3.960 -0.000 0.000 0.259 24 G C -0.356 174.639 174.900 0.159 0.000 0.797 24 G CA 0.041 45.254 45.100 0.189 0.000 2.032 24 G HN 0.104 nan 8.290 nan 0.000 0.614 25 K N 1.517 121.933 120.400 0.026 0.000 2.540 25 K HA 0.231 4.551 4.320 -0.000 0.000 0.218 25 K C -1.188 175.294 176.600 -0.197 0.000 1.017 25 K CA -0.551 55.700 56.287 -0.059 0.000 1.029 25 K CB 0.965 33.385 32.500 -0.133 0.000 1.348 25 K HN 0.321 nan 8.250 nan 0.000 0.508 26 Y N 0.383 120.582 120.300 -0.168 0.000 2.320 26 Y HA 0.206 4.756 4.550 -0.000 0.000 0.334 26 Y C 0.890 176.457 175.900 -0.554 0.000 1.055 26 Y CA -0.596 57.341 58.100 -0.272 0.000 1.143 26 Y CB 1.997 40.234 38.460 -0.371 0.000 1.193 26 Y HN 0.194 nan 8.280 nan 0.000 0.477 27 T N 5.949 120.219 114.554 -0.474 0.000 3.064 27 T HA 0.593 4.943 4.350 -0.000 0.000 0.367 27 T C -1.297 173.180 174.700 -0.370 0.000 1.202 27 T CA -0.640 61.191 62.100 -0.448 0.000 1.133 27 T CB -0.912 67.743 68.868 -0.355 0.000 1.074 27 T HN 0.320 nan 8.240 nan 0.000 0.519 28 F N 1.007 120.901 119.950 -0.095 0.000 2.541 28 F HA 0.794 5.321 4.527 -0.000 0.000 0.331 28 F C -0.466 175.250 175.800 -0.139 0.000 1.057 28 F CA -3.332 54.613 58.000 -0.091 0.000 0.975 28 F CB 0.133 39.185 39.000 0.086 0.000 1.246 28 F HN 0.361 nan 8.300 nan 0.000 0.484 29 W N 2.119 123.587 121.300 0.280 0.000 2.322 29 W HA 0.488 5.148 4.660 0.000 0.000 0.328 29 W C 0.246 176.833 176.519 0.114 0.000 1.395 29 W CA -0.291 57.143 57.345 0.149 0.000 1.267 29 W CB 0.388 29.912 29.460 0.106 0.000 1.259 29 W HN 0.561 nan 8.180 nan 0.000 0.560 30 V N 1.031 121.123 119.914 0.296 0.000 3.229 30 V HA 0.493 4.613 4.120 -0.000 0.000 0.310 30 V C -0.576 175.645 176.094 0.211 0.000 1.206 30 V CA -1.261 61.158 62.300 0.199 0.000 1.051 30 V CB 1.386 33.289 31.823 0.133 0.000 1.183 30 V HN 0.460 nan 8.190 nan 0.000 0.466 31 H N 2.647 121.756 119.070 0.064 0.000 2.742 31 H HA 0.435 4.991 4.556 -0.000 0.000 0.302 31 H C -1.693 173.642 175.328 0.011 0.000 1.069 31 H CA -1.282 54.790 56.048 0.039 0.000 1.446 31 H CB 1.342 31.120 29.762 0.027 0.000 1.462 31 H HN 0.506 nan 8.280 nan 0.000 0.499 32 P HA -0.300 nan 4.420 nan 0.000 0.216 32 P C 0.564 177.675 177.300 -0.315 0.000 1.167 32 P CA 1.585 64.470 63.100 -0.357 0.000 0.933 32 P CB 0.320 31.811 31.700 -0.349 0.000 0.793 33 K N -0.177 119.962 120.400 -0.434 0.000 2.643 33 K HA 0.179 4.499 4.320 -0.000 0.000 0.193 33 K C 1.108 177.704 176.600 -0.006 0.000 1.027 33 K CA 0.080 56.270 56.287 -0.162 0.000 1.033 33 K CB -0.833 31.605 32.500 -0.104 0.000 0.827 33 K HN 0.204 nan 8.250 nan 0.000 0.500 34 A N 0.720 123.546 122.820 0.010 0.000 2.304 34 A HA 0.372 4.692 4.320 -0.000 0.000 0.271 34 A C 0.190 177.803 177.584 0.049 0.000 1.091 34 A CA -0.179 51.908 52.037 0.083 0.000 0.812 34 A CB 0.489 19.556 19.000 0.113 0.000 1.056 34 A HN 0.140 nan 8.150 nan 0.000 0.489 35 T N 0.644 115.229 114.554 0.051 0.000 2.929 35 T HA 0.325 4.675 4.350 -0.000 0.000 0.284 35 T C 1.269 175.992 174.700 0.039 0.000 1.014 35 T CA -0.393 61.732 62.100 0.041 0.000 1.051 35 T CB 1.324 70.214 68.868 0.036 0.000 1.028 35 T HN 0.684 nan 8.240 nan 0.000 0.485 36 K N 0.337 120.758 120.400 0.035 0.000 2.525 36 K HA 0.050 4.370 4.320 -0.000 0.000 0.192 36 K C 1.009 177.626 176.600 0.028 0.000 1.029 36 K CA 0.693 57.000 56.287 0.033 0.000 1.029 36 K CB -0.025 32.492 32.500 0.028 0.000 0.814 36 K HN 0.336 nan 8.250 nan 0.000 0.503 37 T N 0.926 115.495 114.554 0.026 0.000 3.038 37 T HA 0.018 4.368 4.350 -0.000 0.000 0.244 37 T C 1.375 176.086 174.700 0.019 0.000 1.016 37 T CA 0.156 62.268 62.100 0.020 0.000 1.098 37 T CB 0.219 69.097 68.868 0.017 0.000 0.954 37 T HN 0.298 nan 8.240 nan 0.000 0.469 38 E N 0.810 121.024 120.200 0.023 0.000 2.085 38 E HA -0.111 4.239 4.350 -0.000 0.000 0.194 38 E C 1.972 178.584 176.600 0.019 0.000 0.994 38 E CA 0.878 57.291 56.400 0.021 0.000 0.801 38 E CB 0.003 29.723 29.700 0.034 0.000 0.743 38 E HN 0.259 nan 8.360 nan 0.000 0.453 39 I N 1.557 122.146 120.570 0.031 0.000 2.142 39 I HA -0.305 3.865 4.170 -0.000 0.000 0.240 39 I C 2.445 178.582 176.117 0.033 0.000 1.078 39 I CA 1.406 62.729 61.300 0.038 0.000 1.343 39 I CB -1.239 36.793 38.000 0.054 0.000 1.046 39 I HN 0.163 nan 8.210 nan 0.000 0.405 40 K N 1.475 121.893 120.400 0.030 0.000 2.013 40 K HA -0.283 4.037 4.320 -0.000 0.000 0.225 40 K C 1.812 178.423 176.600 0.018 0.000 1.056 40 K CA 2.579 58.882 56.287 0.026 0.000 0.971 40 K CB -0.370 32.141 32.500 0.019 0.000 0.731 40 K HN 0.427 nan 8.250 nan 0.000 0.450 41 N N 0.260 118.963 118.700 0.005 0.000 2.007 41 N HA -0.207 4.533 4.740 -0.000 0.000 0.197 41 N C 1.603 177.098 175.510 -0.024 0.000 1.050 41 N CA 1.143 54.187 53.050 -0.010 0.000 0.856 41 N CB -0.381 38.094 38.487 -0.019 0.000 1.050 41 N HN 0.389 nan 8.380 nan 0.000 0.423 42 A N 0.515 123.309 122.820 -0.042 0.000 2.219 42 A HA 0.017 4.337 4.320 -0.000 0.000 0.201 42 A C 1.422 178.993 177.584 -0.023 0.000 1.345 42 A CA 0.829 52.815 52.037 -0.085 0.000 0.930 42 A CB -0.345 18.605 19.000 -0.084 0.000 0.743 42 A HN 0.194 nan 8.150 nan 0.000 0.519 43 V N -1.235 118.701 119.914 0.036 0.000 3.141 43 V HA -0.042 4.078 4.120 -0.000 0.000 0.225 43 V C 1.827 178.009 176.094 0.147 0.000 1.352 43 V CA 0.770 63.148 62.300 0.130 0.000 1.316 43 V CB -0.111 31.757 31.823 0.075 0.000 1.126 43 V HN 0.787 nan 8.190 nan 0.000 0.493 44 E N 2.012 122.250 120.200 0.064 0.000 2.526 44 E HA -0.103 4.247 4.350 -0.000 0.000 0.198 44 E C 0.897 177.521 176.600 0.039 0.000 1.091 44 E CA 1.270 57.700 56.400 0.050 0.000 0.880 44 E CB -0.169 29.545 29.700 0.023 0.000 0.873 44 E HN 0.671 nan 8.360 nan 0.000 0.527 45 T N -3.780 110.791 114.554 0.027 0.000 3.794 45 T HA 0.639 4.989 4.350 -0.000 0.000 0.300 45 T C 0.348 174.996 174.700 -0.088 0.000 0.961 45 T CA -0.077 62.006 62.100 -0.029 0.000 1.025 45 T CB 0.994 69.818 68.868 -0.072 0.000 1.175 45 T HN 0.178 nan 8.240 nan 0.000 0.474 46 A N 0.024 122.845 122.820 0.001 0.000 2.710 46 A HA 0.648 4.968 4.320 -0.000 0.000 0.212 46 A C 0.332 177.667 177.584 -0.414 0.000 1.358 46 A CA -0.207 51.747 52.037 -0.139 0.000 1.048 46 A CB 0.192 19.137 19.000 -0.091 0.000 1.345 46 A HN 0.445 nan 8.150 nan 0.000 0.583 47 F N 0.066 120.010 119.950 -0.010 0.000 3.031 47 F HA 0.280 4.807 4.527 -0.000 0.000 0.365 47 F C 0.270 176.057 175.800 -0.022 0.000 1.128 47 F CA -0.437 57.559 58.000 -0.007 0.000 1.068 47 F CB 0.183 39.176 39.000 -0.011 0.000 1.280 47 F HN 0.025 nan 8.300 nan 0.000 0.529 48 K N 1.788 122.267 120.400 0.132 0.000 3.777 48 K HA -0.131 4.189 4.320 -0.000 0.000 0.276 48 K C -0.290 176.346 176.600 0.061 0.000 0.877 48 K CA 0.674 57.002 56.287 0.068 0.000 0.724 48 K CB -1.708 30.812 32.500 0.035 0.000 1.589 48 K HN 0.286 nan 8.250 nan 0.000 0.444 49 V N -3.043 116.909 119.914 0.063 0.000 3.145 49 V HA 0.585 4.705 4.120 -0.000 0.000 0.311 49 V C -0.224 175.879 176.094 0.014 0.000 1.238 49 V CA -1.116 61.197 62.300 0.022 0.000 1.066 49 V CB 2.251 34.062 31.823 -0.020 0.000 1.144 49 V HN 0.264 nan 8.190 nan 0.000 0.465 50 K N 0.819 121.220 120.400 0.002 0.000 2.358 50 K HA 0.682 5.002 4.320 -0.000 0.000 0.260 50 K C -1.264 175.338 176.600 0.002 0.000 0.956 50 K CA -0.640 55.651 56.287 0.006 0.000 0.834 50 K CB 1.838 34.342 32.500 0.007 0.000 1.102 50 K HN 0.756 nan 8.250 nan 0.000 0.431 51 V N 3.777 123.695 119.914 0.007 0.000 2.385 51 V HA 0.145 4.265 4.120 -0.000 0.000 0.269 51 V C 0.874 176.974 176.094 0.011 0.000 1.043 51 V CA -0.645 61.660 62.300 0.009 0.000 0.906 51 V CB 1.042 32.874 31.823 0.016 0.000 0.995 51 V HN 0.623 nan 8.190 nan 0.000 0.467 52 V N 2.860 122.781 119.914 0.012 0.000 3.125 52 V HA 0.199 4.319 4.120 -0.000 0.000 0.249 52 V C 0.647 176.746 176.094 0.009 0.000 1.113 52 V CA 1.045 63.351 62.300 0.010 0.000 1.106 52 V CB 0.168 31.998 31.823 0.011 0.000 0.768 52 V HN 0.950 nan 8.190 nan 0.000 0.468 53 K N 0.359 120.765 120.400 0.009 0.000 2.498 53 K HA 0.612 4.932 4.320 -0.000 0.000 0.254 53 K C -1.781 174.823 176.600 0.006 0.000 0.933 53 K CA -0.452 55.839 56.287 0.006 0.000 0.806 53 K CB 2.391 34.892 32.500 0.001 0.000 1.301 53 K HN -0.154 nan 8.250 nan 0.000 0.432 54 V N 3.727 123.644 119.914 0.006 0.000 2.488 54 V HA 0.452 4.572 4.120 -0.000 0.000 0.293 54 V C -0.876 175.219 176.094 0.001 0.000 1.027 54 V CA -0.842 61.462 62.300 0.008 0.000 0.862 54 V CB 1.496 33.331 31.823 0.020 0.000 1.008 54 V HN 0.854 nan 8.190 nan 0.000 0.428 55 N N 2.241 120.934 118.700 -0.012 0.000 2.399 55 N HA 0.743 5.483 4.740 -0.000 0.000 0.295 55 N C -0.416 175.083 175.510 -0.018 0.000 1.048 55 N CA -0.414 52.626 53.050 -0.018 0.000 0.886 55 N CB 2.475 40.942 38.487 -0.033 0.000 1.185 55 N HN 0.780 nan 8.380 nan 0.000 0.487 56 T N 0.992 115.543 114.554 -0.004 0.000 2.864 56 T HA 0.759 5.109 4.350 -0.000 0.000 0.289 56 T C -1.615 173.098 174.700 0.022 0.000 1.082 56 T CA -0.679 61.423 62.100 0.004 0.000 1.009 56 T CB 1.244 70.128 68.868 0.028 0.000 1.234 56 T HN 0.350 nan 8.240 nan 0.000 0.526 57 L N -0.841 120.410 121.223 0.047 0.000 2.921 57 L HA 0.484 4.824 4.340 -0.000 0.000 0.261 57 L C -1.064 175.905 176.870 0.166 0.000 0.984 57 L CA -0.873 54.031 54.840 0.106 0.000 0.951 57 L CB 0.295 42.378 42.059 0.039 0.000 1.495 57 L HN 0.980 nan 8.230 nan 0.000 0.414 58 H N -0.129 118.953 119.070 0.019 0.000 2.437 58 H HA 0.807 5.363 4.556 -0.000 0.000 0.338 58 H C -0.814 174.561 175.328 0.078 0.000 1.495 58 H CA -0.710 55.369 56.048 0.052 0.000 1.453 58 H CB 2.594 32.379 29.762 0.038 0.000 1.707 58 H HN 0.392 nan 8.280 nan 0.000 0.655 59 V N 1.865 121.931 119.914 0.252 0.000 2.637 59 V HA 0.058 4.178 4.120 -0.000 0.000 0.274 59 V C -0.184 176.006 176.094 0.161 0.000 1.004 59 V CA -0.591 61.837 62.300 0.213 0.000 0.894 59 V CB 1.307 33.333 31.823 0.339 0.000 1.046 59 V HN 0.614 nan 8.190 nan 0.000 0.467 60 R N 3.202 123.776 120.500 0.123 0.000 2.473 60 R HA 0.248 4.588 4.340 -0.000 0.000 0.315 60 R C 0.831 177.168 176.300 0.063 0.000 0.972 60 R CA 0.575 56.727 56.100 0.085 0.000 1.047 60 R CB 0.479 30.816 30.300 0.062 0.000 0.932 60 R HN 0.846 nan 8.270 nan 0.000 0.411 61 G N 4.948 113.775 108.800 0.045 0.000 2.298 61 G HA2 -0.039 3.921 3.960 -0.000 0.000 0.263 61 G HA3 -0.039 3.921 3.960 -0.000 0.000 0.263 61 G C -0.458 174.453 174.900 0.018 0.000 1.229 61 G CA -0.436 44.675 45.100 0.018 0.000 0.976 61 G HN 0.643 nan 8.290 nan 0.000 0.459 62 K N 1.987 122.396 120.400 0.015 0.000 2.511 62 K HA 0.002 4.322 4.320 -0.000 0.000 0.280 62 K C 0.707 177.313 176.600 0.010 0.000 1.008 62 K CA 0.513 56.809 56.287 0.015 0.000 1.050 62 K CB 0.616 33.124 32.500 0.013 0.000 0.889 62 K HN 0.700 nan 8.250 nan 0.000 0.484 63 K N 3.218 123.625 120.400 0.013 0.000 2.258 63 K HA 0.269 4.589 4.320 -0.000 0.000 0.284 63 K C -0.621 175.986 176.600 0.013 0.000 1.051 63 K CA -0.461 55.834 56.287 0.013 0.000 0.923 63 K CB 1.123 33.632 32.500 0.014 0.000 1.046 63 K HN 0.323 nan 8.250 nan 0.000 0.474 64 K N 2.118 122.526 120.400 0.014 0.000 2.443 64 K HA 0.353 4.673 4.320 -0.000 0.000 0.251 64 K C -0.987 175.627 176.600 0.023 0.000 0.972 64 K CA -1.072 55.224 56.287 0.016 0.000 0.833 64 K CB 2.648 35.155 32.500 0.011 0.000 1.317 64 K HN 0.544 nan 8.250 nan 0.000 0.441 65 R N 1.489 122.005 120.500 0.025 0.000 2.782 65 R HA 0.624 4.964 4.340 -0.000 0.000 0.258 65 R C -1.380 174.945 176.300 0.043 0.000 1.055 65 R CA -0.654 55.468 56.100 0.036 0.000 1.065 65 R CB 0.898 31.214 30.300 0.026 0.000 1.172 65 R HN 0.580 nan 8.270 nan 0.000 0.510 66 L N 3.411 124.675 121.223 0.068 0.000 2.666 66 L HA 0.336 4.676 4.340 -0.000 0.000 0.258 66 L C -0.134 176.808 176.870 0.121 0.000 0.991 66 L CA 0.351 55.237 54.840 0.078 0.000 0.916 66 L CB 1.055 43.158 42.059 0.073 0.000 1.199 66 L HN 1.034 nan 8.230 nan 0.000 0.439 67 G N 3.941 112.787 108.800 0.078 0.000 2.566 67 G HA2 -0.415 3.545 3.960 -0.000 0.000 0.280 67 G HA3 -0.415 3.545 3.960 -0.000 0.000 0.280 67 G C 0.291 175.197 174.900 0.011 0.000 1.225 67 G CA 0.644 45.784 45.100 0.067 0.000 0.966 67 G HN 1.050 nan 8.290 nan 0.000 0.560 68 R N -0.323 120.125 120.500 -0.086 0.000 2.328 68 R HA 0.386 4.726 4.340 -0.000 0.000 0.206 68 R C 0.053 176.085 176.300 -0.446 0.000 0.990 68 R CA 0.624 56.559 56.100 -0.275 0.000 1.085 68 R CB -0.419 29.657 30.300 -0.373 0.000 0.998 68 R HN 0.487 nan 8.270 nan 0.000 0.484 69 Y N 0.525 120.824 120.300 -0.000 0.000 2.328 69 Y HA 0.388 4.938 4.550 -0.000 0.000 0.333 69 Y C -0.437 175.463 175.900 -0.001 0.000 0.958 69 Y CA -1.260 56.840 58.100 -0.001 0.000 1.167 69 Y CB 1.590 40.049 38.460 -0.001 0.000 1.151 69 Y HN -0.010 nan 8.280 nan 0.000 0.470 70 L N 3.420 124.710 121.223 0.111 0.000 2.317 70 L HA 0.955 5.295 4.340 -0.000 0.000 0.281 70 L C 0.040 176.952 176.870 0.069 0.000 1.024 70 L CA -0.042 54.840 54.840 0.069 0.000 0.810 70 L CB 1.218 43.295 42.059 0.031 0.000 1.240 70 L HN 0.805 nan 8.230 nan 0.000 0.427 71 G N 3.403 112.233 108.800 0.051 0.000 3.021 71 G HA2 0.582 4.542 3.960 -0.000 0.000 0.290 71 G HA3 0.582 4.542 3.960 -0.000 0.000 0.290 71 G C -1.826 173.087 174.900 0.023 0.000 1.291 71 G CA -0.660 44.462 45.100 0.037 0.000 0.834 71 G HN 0.504 nan 8.290 nan 0.000 0.564 72 K N -0.175 120.235 120.400 0.015 0.000 2.527 72 K HA 0.475 4.795 4.320 -0.000 0.000 0.260 72 K C -0.838 175.762 176.600 0.000 0.000 0.937 72 K CA -0.814 55.478 56.287 0.010 0.000 0.826 72 K CB 3.054 35.561 32.500 0.012 0.000 1.359 72 K HN 0.344 nan 8.250 nan 0.000 0.434 73 R N 2.236 122.733 120.500 -0.006 0.000 2.441 73 R HA 0.250 4.590 4.340 -0.000 0.000 0.284 73 R C -2.141 174.146 176.300 -0.022 0.000 1.070 73 R CA -1.698 54.389 56.100 -0.021 0.000 1.047 73 R CB 0.352 30.633 30.300 -0.031 0.000 1.016 73 R HN 0.421 nan 8.270 nan 0.000 0.477 74 P HA -0.047 nan 4.420 nan 0.000 0.267 74 P C -1.018 176.263 177.300 -0.031 0.000 1.200 74 P CA 0.069 63.151 63.100 -0.030 0.000 0.772 74 P CB 0.576 32.251 31.700 -0.042 0.000 0.855 75 D N 2.075 122.470 120.400 -0.007 0.000 2.308 75 D HA 0.289 4.929 4.640 -0.000 0.000 0.251 75 D C 0.651 176.950 176.300 -0.003 0.000 1.127 75 D CA 0.200 54.209 54.000 0.016 0.000 0.876 75 D CB 0.620 41.449 40.800 0.048 0.000 1.176 75 D HN 0.235 nan 8.370 nan 0.000 0.446 76 R N 1.252 121.775 120.500 0.039 0.000 3.055 76 R HA 0.620 4.960 4.340 -0.000 0.000 0.231 76 R C -0.372 176.022 176.300 0.157 0.000 1.443 76 R CA -1.018 55.138 56.100 0.092 0.000 1.063 76 R CB 0.972 31.294 30.300 0.037 0.000 1.514 76 R HN 0.177 nan 8.270 nan 0.000 0.510 77 K N 1.388 121.946 120.400 0.264 0.000 2.950 77 K HA 0.138 4.458 4.320 -0.000 0.000 0.199 77 K C -1.023 175.640 176.600 0.105 0.000 1.144 77 K CA -0.416 55.923 56.287 0.086 0.000 0.983 77 K CB 0.406 32.818 32.500 -0.146 0.000 1.187 77 K HN 0.578 nan 8.250 nan 0.000 0.595 78 K N 1.029 121.391 120.400 -0.063 0.000 2.336 78 K HA 0.432 4.752 4.320 -0.000 0.000 0.262 78 K C -0.657 175.832 176.600 -0.185 0.000 0.992 78 K CA -0.269 55.766 56.287 -0.420 0.000 0.927 78 K CB 1.089 32.982 32.500 -1.012 0.000 0.956 78 K HN 0.291 nan 8.250 nan 0.000 0.495 79 A N 2.943 125.675 122.820 -0.146 0.000 2.491 79 A HA 0.397 4.717 4.320 -0.000 0.000 0.293 79 A C -0.557 176.990 177.584 -0.062 0.000 1.047 79 A CA -1.109 50.893 52.037 -0.059 0.000 0.735 79 A CB 0.713 19.727 19.000 0.023 0.000 1.281 79 A HN 0.868 nan 8.150 nan 0.000 0.398 80 I N 0.695 121.208 120.570 -0.095 0.000 2.488 80 I HA 0.863 5.033 4.170 -0.000 0.000 0.299 80 I C -0.470 175.613 176.117 -0.057 0.000 0.984 80 I CA -0.891 60.335 61.300 -0.124 0.000 1.250 80 I CB 1.793 39.705 38.000 -0.145 0.000 1.389 80 I HN 0.523 nan 8.210 nan 0.000 0.488 81 V N 2.381 122.261 119.914 -0.057 0.000 2.588 81 V HA 0.508 4.628 4.120 -0.000 0.000 0.304 81 V C -0.510 175.598 176.094 0.024 0.000 1.042 81 V CA -0.688 61.611 62.300 -0.001 0.000 0.877 81 V CB 1.227 33.069 31.823 0.032 0.000 0.996 81 V HN 0.918 nan 8.190 nan 0.000 0.425 82 Q N 3.020 122.833 119.800 0.023 0.000 2.256 82 Q HA 0.645 4.985 4.340 -0.000 0.000 0.254 82 Q C -0.933 175.091 176.000 0.040 0.000 0.916 82 Q CA -0.290 55.536 55.803 0.039 0.000 0.932 82 Q CB 1.737 30.486 28.738 0.018 0.000 1.207 82 Q HN 0.825 nan 8.270 nan 0.000 0.426 83 V N 3.179 123.133 119.914 0.066 0.000 2.427 83 V HA 0.703 4.823 4.120 -0.000 0.000 0.286 83 V C 0.169 176.285 176.094 0.036 0.000 1.034 83 V CA -0.906 61.414 62.300 0.033 0.000 0.893 83 V CB 0.999 32.827 31.823 0.008 0.000 0.982 83 V HN 1.021 nan 8.190 nan 0.000 0.452 84 A N 7.222 130.054 122.820 0.020 0.000 2.624 84 A HA 0.187 4.507 4.320 -0.000 0.000 0.231 84 A C -1.666 175.934 177.584 0.027 0.000 1.034 84 A CA -0.312 51.737 52.037 0.020 0.000 0.754 84 A CB -0.694 18.314 19.000 0.014 0.000 0.953 84 A HN 0.773 nan 8.150 nan 0.000 0.509 85 P HA 0.100 nan 4.420 nan 0.000 0.259 85 P C 1.076 178.393 177.300 0.028 0.000 1.163 85 P CA 1.585 64.701 63.100 0.027 0.000 0.760 85 P CB 0.281 31.992 31.700 0.019 0.000 0.762 86 G N 2.922 111.744 108.800 0.036 0.000 4.024 86 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.206 86 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.206 86 G C 0.076 175.002 174.900 0.042 0.000 1.608 86 G CA -0.285 44.836 45.100 0.034 0.000 1.221 86 G HN 0.588 nan 8.290 nan 0.000 0.623 87 Q N 1.649 121.469 119.800 0.032 0.000 2.410 87 Q HA 0.318 4.658 4.340 -0.000 0.000 0.329 87 Q C 0.288 176.313 176.000 0.043 0.000 1.211 87 Q CA 1.665 57.483 55.803 0.024 0.000 1.015 87 Q CB 0.078 28.819 28.738 0.005 0.000 1.276 87 Q HN 0.854 nan 8.270 nan 0.000 0.436 88 K N -0.469 119.941 120.400 0.017 0.000 2.600 88 K HA 0.392 4.712 4.320 -0.000 0.000 0.262 88 K C -1.489 175.079 176.600 -0.052 0.000 0.935 88 K CA -0.677 55.638 56.287 0.047 0.000 0.866 88 K CB 0.642 33.243 32.500 0.170 0.000 1.354 88 K HN 0.417 nan 8.250 nan 0.000 0.419 89 I N 3.343 123.753 120.570 -0.266 0.000 2.337 89 I HA 0.062 4.232 4.170 -0.000 0.000 0.291 89 I C 1.120 177.262 176.117 0.041 0.000 1.046 89 I CA -0.534 60.675 61.300 -0.152 0.000 1.324 89 I CB 1.117 38.895 38.000 -0.370 0.000 1.409 89 I HN 0.682 nan 8.210 nan 0.000 0.494 90 E N 4.803 125.037 120.200 0.056 0.000 2.107 90 E HA -0.144 4.206 4.350 -0.000 0.000 0.191 90 E C 2.207 178.835 176.600 0.048 0.000 0.982 90 E CA 1.063 57.487 56.400 0.039 0.000 0.809 90 E CB -0.111 29.607 29.700 0.031 0.000 0.756 90 E HN 0.819 nan 8.360 nan 0.000 0.459 91 A N 0.942 123.831 122.820 0.115 0.000 2.159 91 A HA -0.176 4.144 4.320 -0.000 0.000 0.222 91 A C 2.103 179.769 177.584 0.136 0.000 1.163 91 A CA 1.257 53.389 52.037 0.158 0.000 0.664 91 A CB -0.430 18.752 19.000 0.304 0.000 0.803 91 A HN 0.215 nan 8.150 nan 0.000 0.470 92 L N -2.127 119.132 121.223 0.061 0.000 2.749 92 L HA 0.096 4.436 4.340 -0.000 0.000 0.242 92 L C 1.644 178.282 176.870 -0.388 0.000 1.103 92 L CA -0.035 54.745 54.840 -0.100 0.000 0.906 92 L CB -0.184 41.819 42.059 -0.093 0.000 1.228 92 L HN 0.115 nan 8.230 nan 0.000 0.517 93 E N 1.099 121.128 120.200 -0.285 0.000 2.284 93 E HA -0.192 4.158 4.350 -0.000 0.000 0.200 93 E C 1.899 178.357 176.600 -0.238 0.000 1.008 93 E CA 1.297 57.518 56.400 -0.298 0.000 0.829 93 E CB -0.234 29.390 29.700 -0.127 0.000 0.744 93 E HN 0.543 nan 8.360 nan 0.000 0.491 94 G N 0.547 109.243 108.800 -0.174 0.000 2.496 94 G HA2 0.211 4.171 3.960 -0.000 0.000 0.214 94 G HA3 0.211 4.171 3.960 -0.000 0.000 0.214 94 G C 0.804 175.588 174.900 -0.194 0.000 1.234 94 G CA 1.985 47.007 45.100 -0.130 0.000 0.807 94 G HN 0.468 nan 8.290 nan 0.000 0.543 95 L N 0.000 121.106 121.223 -0.195 0.000 2.949 95 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 95 L CA 0.000 nan 54.840 nan 0.000 0.813 95 L CB 0.000 nan 42.059 nan 0.000 0.961 95 L HN 0.000 nan 8.230 nan 0.000 0.502