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 2qov_1_R DATA FIRST_RESID 1 DATA SEQUENCE MYAVFQSGGK QHRVSEGQTV RLEKLDIATG ETVEFAEVLM IANGEEVKIG DATA SEQUENCE VPFVDGGVIK AEVVAHGRGE KVKIVKFRRR KHYRKQQGHR QWFTDVKITG DATA SEQUENCE ISA 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.563 176.300 0.439 0.000 1.140 1 M CA 0.000 55.399 55.300 0.165 0.000 0.988 1 M CB 0.000 32.654 32.600 0.089 0.000 1.302 2 Y N 0.572 120.879 120.300 0.012 0.000 2.509 2 Y HA 0.870 5.420 4.550 -0.000 0.000 0.341 2 Y C 0.114 176.026 175.900 0.020 0.000 1.038 2 Y CA -1.858 56.256 58.100 0.023 0.000 1.089 2 Y CB 2.302 40.781 38.460 0.033 0.000 1.241 2 Y HN 0.723 nan 8.280 nan 0.000 0.468 3 A N 1.497 124.412 122.820 0.158 0.000 2.771 3 A HA 0.495 4.815 4.320 -0.000 0.000 0.301 3 A C -1.451 176.229 177.584 0.161 0.000 1.194 3 A CA -0.648 51.449 52.037 0.099 0.000 0.837 3 A CB -0.408 18.572 19.000 -0.034 0.000 1.438 3 A HN 0.653 nan 8.150 nan 0.000 0.436 4 V N 1.132 121.166 119.914 0.200 0.000 2.276 4 V HA 0.664 4.784 4.120 -0.000 0.000 0.249 4 V C -0.102 176.171 176.094 0.298 0.000 1.160 4 V CA -0.414 62.027 62.300 0.235 0.000 1.042 4 V CB -1.513 30.401 31.823 0.152 0.000 1.224 4 V HN 0.929 nan 8.190 nan 0.000 0.496 5 F N 1.976 121.932 119.950 0.010 0.000 2.509 5 F HA 0.836 5.363 4.527 -0.000 0.000 0.334 5 F C -0.125 175.605 175.800 -0.117 0.000 1.060 5 F CA -2.692 55.264 58.000 -0.074 0.000 0.997 5 F CB 1.456 40.396 39.000 -0.101 0.000 1.271 5 F HN 0.333 nan 8.300 nan 0.000 0.488 6 Q N 2.045 121.568 119.800 -0.462 0.000 2.406 6 Q HA 0.329 4.669 4.340 -0.000 0.000 0.242 6 Q C 0.145 175.615 176.000 -0.884 0.000 1.036 6 Q CA -0.264 55.211 55.803 -0.547 0.000 0.904 6 Q CB 0.612 29.163 28.738 -0.311 0.000 1.244 6 Q HN 0.933 nan 8.270 nan 0.000 0.478 7 S N 2.214 117.358 115.700 -0.925 0.000 2.136 7 S HA 0.244 4.714 4.470 -0.000 0.000 0.205 7 S C 1.384 175.746 174.600 -0.398 0.000 1.346 7 S CA 0.099 57.829 58.200 -0.785 0.000 1.084 7 S CB -0.915 62.033 63.200 -0.419 0.000 0.767 7 S HN 0.645 nan 8.310 nan 0.000 0.423 8 G N 0.243 108.923 108.800 -0.200 0.000 2.484 8 G HA2 0.292 4.252 3.960 -0.000 0.000 0.215 8 G HA3 0.292 4.252 3.960 -0.000 0.000 0.215 8 G C 1.015 175.854 174.900 -0.101 0.000 1.219 8 G CA 0.663 45.699 45.100 -0.106 0.000 0.791 8 G HN 1.209 nan 8.290 nan 0.000 0.550 9 G N -1.251 107.498 108.800 -0.085 0.000 4.213 9 G HA2 0.495 4.455 3.960 -0.000 0.000 0.274 9 G HA3 0.495 4.455 3.960 -0.000 0.000 0.274 9 G C 0.065 174.904 174.900 -0.100 0.000 1.033 9 G CA -0.197 44.856 45.100 -0.078 0.000 0.822 9 G HN 0.375 nan 8.290 nan 0.000 0.432 10 K N -0.148 120.174 120.400 -0.130 0.000 2.349 10 K HA 0.782 5.102 4.320 -0.000 0.000 0.243 10 K C -0.623 175.781 176.600 -0.327 0.000 1.058 10 K CA -0.534 55.623 56.287 -0.216 0.000 0.871 10 K CB 1.418 33.773 32.500 -0.242 0.000 1.337 10 K HN 0.078 nan 8.250 nan 0.000 0.469 11 Q N 0.086 119.587 119.800 -0.498 0.000 2.372 11 Q HA 0.529 4.869 4.340 -0.000 0.000 0.273 11 Q C -1.453 174.213 176.000 -0.556 0.000 1.078 11 Q CA -0.885 54.697 55.803 -0.369 0.000 0.806 11 Q CB 2.198 30.832 28.738 -0.174 0.000 1.332 11 Q HN 0.525 nan 8.270 nan 0.000 0.435 12 H N -0.541 118.542 119.070 0.022 0.000 2.961 12 H HA 0.386 4.942 4.556 -0.000 0.000 0.371 12 H C -1.285 174.121 175.328 0.130 0.000 1.190 12 H CA -0.974 55.128 56.048 0.091 0.000 1.138 12 H CB 1.398 31.242 29.762 0.136 0.000 1.816 12 H HN 0.351 nan 8.280 nan 0.000 0.551 13 R N 2.288 122.876 120.500 0.147 0.000 2.593 13 R HA 0.440 4.780 4.340 -0.000 0.000 0.282 13 R C -1.061 175.240 176.300 0.002 0.000 1.300 13 R CA -0.287 55.817 56.100 0.007 0.000 1.221 13 R CB -0.092 30.120 30.300 -0.147 0.000 1.157 13 R HN 0.426 nan 8.270 nan 0.000 0.555 14 V N 2.679 122.615 119.914 0.038 0.000 2.994 14 V HA 0.659 4.779 4.120 -0.000 0.000 0.318 14 V C -0.769 175.312 176.094 -0.022 0.000 1.085 14 V CA -0.319 61.977 62.300 -0.007 0.000 0.998 14 V CB 2.324 34.121 31.823 -0.043 0.000 1.063 14 V HN 0.864 nan 8.190 nan 0.000 0.447 15 S N 2.358 118.050 115.700 -0.014 0.000 2.569 15 S HA 0.490 4.960 4.470 -0.000 0.000 0.280 15 S C -0.648 173.946 174.600 -0.010 0.000 1.111 15 S CA -0.652 57.557 58.200 0.016 0.000 0.887 15 S CB 1.622 64.859 63.200 0.061 0.000 1.095 15 S HN 0.980 nan 8.310 nan 0.000 0.476 16 E N 1.154 121.349 120.200 -0.008 0.000 2.175 16 E HA 0.392 4.742 4.350 -0.000 0.000 0.247 16 E C 0.974 177.572 176.600 -0.004 0.000 1.259 16 E CA 0.208 56.599 56.400 -0.015 0.000 0.969 16 E CB -0.906 28.788 29.700 -0.011 0.000 1.051 16 E HN 1.154 nan 8.360 nan 0.000 0.448 17 G N 3.654 112.450 108.800 -0.006 0.000 4.172 17 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.204 17 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.204 17 G C -0.294 174.609 174.900 0.005 0.000 1.256 17 G CA -0.249 44.852 45.100 0.003 0.000 0.886 17 G HN 0.548 nan 8.290 nan 0.000 0.344 18 Q N 2.338 122.141 119.800 0.005 0.000 2.359 18 Q HA 0.477 4.817 4.340 -0.000 0.000 0.249 18 Q C 0.114 176.120 176.000 0.009 0.000 1.181 18 Q CA 0.482 56.290 55.803 0.009 0.000 0.897 18 Q CB 0.335 29.078 28.738 0.009 0.000 1.424 18 Q HN 0.238 nan 8.270 nan 0.000 0.478 19 T N 2.541 117.106 114.554 0.017 0.000 2.867 19 T HA 0.286 4.636 4.350 -0.000 0.000 0.297 19 T C -0.015 174.706 174.700 0.035 0.000 0.989 19 T CA -0.415 61.702 62.100 0.028 0.000 1.159 19 T CB 0.215 69.105 68.868 0.037 0.000 0.928 19 T HN 0.459 nan 8.240 nan 0.000 0.538 20 V N 5.372 125.308 119.914 0.037 0.000 3.155 20 V HA 0.741 4.861 4.120 -0.000 0.000 0.313 20 V C 0.037 176.164 176.094 0.055 0.000 1.162 20 V CA -1.386 60.931 62.300 0.028 0.000 1.048 20 V CB 2.075 33.884 31.823 -0.023 0.000 1.092 20 V HN 1.024 nan 8.190 nan 0.000 0.447 21 R N 1.318 121.847 120.500 0.047 0.000 2.854 21 R HA 0.968 5.308 4.340 -0.000 0.000 0.271 21 R C -1.357 174.973 176.300 0.050 0.000 0.996 21 R CA -0.813 55.364 56.100 0.129 0.000 0.961 21 R CB 1.925 32.389 30.300 0.273 0.000 1.182 21 R HN 0.734 nan 8.270 nan 0.000 0.479 22 L N -2.857 118.430 121.223 0.107 0.000 2.630 22 L HA 0.543 4.883 4.340 -0.000 0.000 0.258 22 L C -0.695 176.240 176.870 0.109 0.000 1.072 22 L CA -1.511 53.367 54.840 0.062 0.000 0.885 22 L CB 1.731 43.766 42.059 -0.040 0.000 1.502 22 L HN 0.406 nan 8.230 nan 0.000 0.406 23 E N 2.628 122.876 120.200 0.080 0.000 2.562 23 E HA -0.064 4.286 4.350 -0.000 0.000 0.241 23 E C -0.228 176.395 176.600 0.039 0.000 1.136 23 E CA 0.393 56.843 56.400 0.084 0.000 0.952 23 E CB 0.276 30.006 29.700 0.050 0.000 0.975 23 E HN 0.478 nan 8.360 nan 0.000 0.494 24 K N 4.751 125.178 120.400 0.044 0.000 2.327 24 K HA -0.188 4.132 4.320 -0.000 0.000 0.249 24 K C -0.685 175.830 176.600 -0.141 0.000 1.244 24 K CA 0.357 56.581 56.287 -0.104 0.000 1.253 24 K CB -0.054 32.388 32.500 -0.098 0.000 0.748 24 K HN 0.262 nan 8.250 nan 0.000 0.518 25 L N 3.641 124.792 121.223 -0.121 0.000 2.343 25 L HA 0.225 4.565 4.340 -0.000 0.000 0.275 25 L C 0.504 177.332 176.870 -0.071 0.000 1.056 25 L CA -0.299 54.505 54.840 -0.059 0.000 0.804 25 L CB 1.172 43.252 42.059 0.034 0.000 1.203 25 L HN 0.612 nan 8.230 nan 0.000 0.440 26 D N 3.250 123.627 120.400 -0.039 0.000 2.382 26 D HA 0.298 4.938 4.640 -0.000 0.000 0.259 26 D C -0.550 175.787 176.300 0.062 0.000 1.224 26 D CA 0.420 54.425 54.000 0.009 0.000 0.894 26 D CB 0.406 41.194 40.800 -0.020 0.000 1.127 26 D HN 0.120 nan 8.370 nan 0.000 0.487 27 I N 1.673 122.326 120.570 0.140 0.000 2.763 27 I HA 0.178 4.348 4.170 -0.000 0.000 0.292 27 I C -0.173 175.977 176.117 0.056 0.000 1.610 27 I CA -0.862 60.493 61.300 0.092 0.000 1.002 27 I CB 1.218 39.272 38.000 0.090 0.000 1.416 27 I HN 0.399 nan 8.210 nan 0.000 0.479 28 A N 3.594 126.403 122.820 -0.019 0.000 2.567 28 A HA 0.248 4.568 4.320 -0.000 0.000 0.236 28 A C 1.249 178.752 177.584 -0.136 0.000 1.088 28 A CA 1.010 52.995 52.037 -0.085 0.000 0.776 28 A CB -0.145 18.820 19.000 -0.057 0.000 1.033 28 A HN 0.834 nan 8.150 nan 0.000 0.513 29 T N 0.634 115.071 114.554 -0.194 0.000 2.867 29 T HA 0.083 4.433 4.350 -0.000 0.000 0.268 29 T C 1.137 175.788 174.700 -0.082 0.000 1.057 29 T CA 1.592 63.576 62.100 -0.193 0.000 1.136 29 T CB -0.076 68.689 68.868 -0.171 0.000 0.874 29 T HN 1.078 nan 8.240 nan 0.000 0.466 30 G N 1.375 110.138 108.800 -0.061 0.000 4.943 30 G HA2 0.528 4.488 3.960 -0.000 0.000 0.315 30 G HA3 0.528 4.488 3.960 -0.000 0.000 0.315 30 G C -0.659 174.224 174.900 -0.028 0.000 1.437 30 G CA -0.409 44.670 45.100 -0.035 0.000 1.027 30 G HN 0.268 nan 8.290 nan 0.000 0.567 31 E N 0.106 120.293 120.200 -0.023 0.000 2.336 31 E HA 0.549 4.899 4.350 -0.000 0.000 0.267 31 E C -0.733 175.852 176.600 -0.025 0.000 0.906 31 E CA -0.688 55.697 56.400 -0.025 0.000 0.781 31 E CB 2.245 31.929 29.700 -0.025 0.000 1.261 31 E HN 0.167 nan 8.360 nan 0.000 0.436 32 T N 0.873 115.403 114.554 -0.040 0.000 2.859 32 T HA 0.518 4.868 4.350 -0.000 0.000 0.281 32 T C -0.459 174.183 174.700 -0.097 0.000 1.005 32 T CA -0.743 61.323 62.100 -0.057 0.000 1.025 32 T CB 1.116 69.952 68.868 -0.054 0.000 0.977 32 T HN 0.309 nan 8.240 nan 0.000 0.458 33 V N -0.082 119.741 119.914 -0.151 0.000 2.962 33 V HA 0.731 4.851 4.120 -0.000 0.000 0.313 33 V C -0.935 174.915 176.094 -0.406 0.000 1.099 33 V CA -1.141 60.985 62.300 -0.291 0.000 0.971 33 V CB 2.183 33.782 31.823 -0.374 0.000 1.028 33 V HN 0.867 nan 8.190 nan 0.000 0.430 34 E N 2.172 122.089 120.200 -0.472 0.000 2.199 34 E HA 0.645 4.995 4.350 -0.000 0.000 0.269 34 E C -1.974 174.330 176.600 -0.493 0.000 0.899 34 E CA -0.453 55.722 56.400 -0.375 0.000 0.772 34 E CB 2.656 32.252 29.700 -0.174 0.000 1.155 34 E HN 0.625 nan 8.360 nan 0.000 0.408 35 F N 0.702 120.659 119.950 0.013 0.000 2.499 35 F HA 0.368 4.895 4.527 -0.000 0.000 0.333 35 F C 0.476 176.277 175.800 0.001 0.000 1.138 35 F CA -0.732 57.294 58.000 0.043 0.000 0.945 35 F CB 1.866 40.992 39.000 0.209 0.000 1.181 35 F HN 0.605 nan 8.300 nan 0.000 0.435 36 A N 1.796 124.707 122.820 0.151 0.000 2.465 36 A HA 0.322 4.642 4.320 -0.000 0.000 0.255 36 A C 0.857 178.424 177.584 -0.028 0.000 1.274 36 A CA -0.106 51.975 52.037 0.074 0.000 0.920 36 A CB -0.350 18.691 19.000 0.069 0.000 1.033 36 A HN 0.608 nan 8.150 nan 0.000 0.516 37 E N -0.151 119.930 120.200 -0.200 0.000 2.365 37 E HA 0.111 4.461 4.350 -0.000 0.000 0.188 37 E C 0.254 176.691 176.600 -0.272 0.000 1.102 37 E CA -0.059 55.822 56.400 -0.864 0.000 0.927 37 E CB 0.008 29.131 29.700 -0.961 0.000 1.073 37 E HN 0.246 nan 8.360 nan 0.000 0.467 38 V N 2.115 122.068 119.914 0.064 0.000 2.450 38 V HA -0.000 4.120 4.120 -0.000 0.000 0.281 38 V C 0.631 176.883 176.094 0.264 0.000 1.019 38 V CA 0.027 62.438 62.300 0.184 0.000 1.062 38 V CB 0.038 31.951 31.823 0.150 0.000 0.979 38 V HN 0.402 nan 8.190 nan 0.000 0.477 39 L N 5.168 126.552 121.223 0.269 0.000 2.627 39 L HA 0.509 4.849 4.340 -0.000 0.000 0.232 39 L C 0.403 177.373 176.870 0.167 0.000 1.150 39 L CA 0.302 55.291 54.840 0.248 0.000 0.917 39 L CB -0.484 41.711 42.059 0.226 0.000 1.104 39 L HN 0.697 nan 8.230 nan 0.000 0.445 40 M N 2.015 121.713 119.600 0.163 0.000 2.525 40 M HA 0.365 4.845 4.480 -0.000 0.000 0.286 40 M C -2.274 174.118 176.300 0.154 0.000 1.019 40 M CA -0.477 54.909 55.300 0.143 0.000 0.865 40 M CB 2.253 34.942 32.600 0.148 0.000 1.851 40 M HN 0.028 nan 8.290 nan 0.000 0.544 41 I N 1.470 122.111 120.570 0.119 0.000 2.785 41 I HA 0.727 4.897 4.170 -0.000 0.000 0.302 41 I C 0.590 176.722 176.117 0.025 0.000 1.069 41 I CA -0.556 60.805 61.300 0.101 0.000 1.045 41 I CB 0.750 38.787 38.000 0.061 0.000 1.236 41 I HN 0.890 nan 8.210 nan 0.000 0.429 42 A N 5.206 127.999 122.820 -0.044 0.000 1.822 42 A HA -0.053 4.267 4.320 -0.000 0.000 0.214 42 A C 1.098 178.546 177.584 -0.227 0.000 1.245 42 A CA 1.704 53.517 52.037 -0.373 0.000 0.608 42 A CB -0.989 17.723 19.000 -0.481 0.000 0.896 42 A HN 1.151 nan 8.150 nan 0.000 0.457 43 N N -1.568 117.047 118.700 -0.141 0.000 1.352 43 N HA -0.250 4.490 4.740 -0.000 0.000 0.096 43 N C 1.090 176.539 175.510 -0.103 0.000 0.792 43 N CA 1.657 54.653 53.050 -0.089 0.000 0.831 43 N CB -1.474 36.983 38.487 -0.049 0.000 0.865 43 N HN 0.892 nan 8.380 nan 0.000 0.716 44 G N -0.153 108.608 108.800 -0.066 0.000 2.496 44 G HA2 -0.088 3.872 3.960 -0.000 0.000 0.214 44 G HA3 -0.088 3.872 3.960 -0.000 0.000 0.214 44 G C 0.223 175.086 174.900 -0.063 0.000 1.234 44 G CA 1.002 46.067 45.100 -0.058 0.000 0.807 44 G HN 0.708 nan 8.290 nan 0.000 0.543 45 E N 1.708 121.880 120.200 -0.047 0.000 2.129 45 E HA 0.226 4.576 4.350 -0.000 0.000 0.268 45 E C -0.337 176.242 176.600 -0.036 0.000 0.900 45 E CA -0.297 56.080 56.400 -0.038 0.000 0.755 45 E CB 1.169 30.857 29.700 -0.020 0.000 1.117 45 E HN 0.686 nan 8.360 nan 0.000 0.410 46 E N 0.600 120.775 120.200 -0.042 0.000 2.975 46 E HA -0.075 4.275 4.350 -0.000 0.000 0.269 46 E C 0.085 176.688 176.600 0.006 0.000 0.905 46 E CA 0.119 56.507 56.400 -0.020 0.000 0.967 46 E CB 0.240 29.943 29.700 0.006 0.000 0.925 46 E HN 0.061 nan 8.360 nan 0.000 0.507 47 V N 2.068 121.994 119.914 0.021 0.000 3.170 47 V HA -0.020 4.100 4.120 -0.000 0.000 0.354 47 V C -0.093 176.029 176.094 0.046 0.000 1.350 47 V CA -0.470 61.848 62.300 0.030 0.000 1.244 47 V CB -1.341 30.502 31.823 0.034 0.000 1.222 47 V HN 0.633 nan 8.190 nan 0.000 0.478 48 K N 1.498 121.928 120.400 0.050 0.000 2.365 48 K HA 0.023 4.343 4.320 -0.000 0.000 0.268 48 K C -0.254 176.372 176.600 0.043 0.000 1.173 48 K CA 0.362 56.683 56.287 0.058 0.000 1.204 48 K CB -0.944 31.588 32.500 0.053 0.000 0.832 48 K HN 0.451 nan 8.250 nan 0.000 0.481 49 I N 0.006 120.605 120.570 0.049 0.000 2.588 49 I HA 0.259 4.429 4.170 -0.000 0.000 0.283 49 I C 1.231 177.351 176.117 0.004 0.000 1.119 49 I CA -0.288 61.028 61.300 0.026 0.000 1.419 49 I CB 0.858 38.875 38.000 0.029 0.000 1.394 49 I HN 0.618 nan 8.210 nan 0.000 0.562 50 G N 4.587 113.382 108.800 -0.009 0.000 3.088 50 G HA2 0.416 4.376 3.960 -0.000 0.000 0.212 50 G HA3 0.416 4.376 3.960 -0.000 0.000 0.212 50 G C 0.297 175.172 174.900 -0.042 0.000 1.173 50 G CA 0.600 45.690 45.100 -0.018 0.000 0.779 50 G HN 0.839 nan 8.290 nan 0.000 0.540 51 V N -5.056 114.818 119.914 -0.066 0.000 3.130 51 V HA 0.667 4.787 4.120 -0.000 0.000 0.310 51 V C -2.960 172.999 176.094 -0.225 0.000 1.158 51 V CA -3.214 59.013 62.300 -0.122 0.000 1.029 51 V CB 1.772 33.530 31.823 -0.108 0.000 1.057 51 V HN -0.163 nan 8.190 nan 0.000 0.436 52 P HA 0.019 nan 4.420 nan 0.000 0.243 52 P C -0.120 176.462 177.300 -1.197 0.000 1.107 52 P CA 0.772 63.322 63.100 -0.916 0.000 0.848 52 P CB -0.805 30.274 31.700 -1.035 0.000 0.771 53 F N 0.088 120.062 119.950 0.041 0.000 1.375 53 F HA -0.307 4.220 4.527 -0.000 0.000 0.067 53 F C 0.332 176.162 175.800 0.049 0.000 0.130 53 F CA -0.081 57.951 58.000 0.054 0.000 0.284 53 F CB -1.362 37.680 39.000 0.070 0.000 0.732 53 F HN 0.217 nan 8.300 nan 0.000 0.664 54 V N 3.197 123.304 119.914 0.321 0.000 2.427 54 V HA 0.266 4.386 4.120 -0.000 0.000 0.286 54 V C 0.764 176.982 176.094 0.207 0.000 1.034 54 V CA -0.027 62.383 62.300 0.184 0.000 0.893 54 V CB 1.052 32.958 31.823 0.139 0.000 0.982 54 V HN 0.915 nan 8.190 nan 0.000 0.452 55 D N 5.372 125.854 120.400 0.136 0.000 2.240 55 D HA -0.103 4.537 4.640 -0.000 0.000 0.204 55 D C 1.094 177.465 176.300 0.118 0.000 1.018 55 D CA 1.504 55.580 54.000 0.127 0.000 0.887 55 D CB -0.899 39.945 40.800 0.074 0.000 1.087 55 D HN 0.698 nan 8.370 nan 0.000 0.464 56 G N -0.873 107.976 108.800 0.082 0.000 2.631 56 G HA2 0.386 4.346 3.960 -0.000 0.000 0.271 56 G HA3 0.386 4.346 3.960 -0.000 0.000 0.271 56 G C 0.530 175.472 174.900 0.070 0.000 1.302 56 G CA 0.598 45.738 45.100 0.066 0.000 1.002 56 G HN 0.896 nan 8.290 nan 0.000 0.519 57 G N -2.648 106.183 108.800 0.051 0.000 2.977 57 G HA2 0.241 4.201 3.960 -0.000 0.000 0.686 57 G HA3 0.241 4.201 3.960 -0.000 0.000 0.686 57 G C -0.404 174.527 174.900 0.052 0.000 1.088 57 G CA -0.002 45.127 45.100 0.047 0.000 0.845 57 G HN 1.558 nan 8.290 nan 0.000 0.565 58 V N 3.427 123.361 119.914 0.034 0.000 3.119 58 V HA 0.905 5.025 4.120 -0.000 0.000 0.309 58 V C -0.343 175.761 176.094 0.016 0.000 1.304 58 V CA -0.877 61.442 62.300 0.033 0.000 1.057 58 V CB 2.181 34.009 31.823 0.010 0.000 1.150 58 V HN 1.013 nan 8.190 nan 0.000 0.474 59 I N 2.477 123.051 120.570 0.007 0.000 2.576 59 I HA 0.353 4.523 4.170 -0.000 0.000 0.279 59 I C -0.438 175.643 176.117 -0.061 0.000 1.114 59 I CA -0.549 60.734 61.300 -0.028 0.000 1.076 59 I CB 1.516 39.483 38.000 -0.055 0.000 1.212 59 I HN 0.382 nan 8.210 nan 0.000 0.472 60 K N 4.086 124.447 120.400 -0.066 0.000 2.355 60 K HA 0.728 5.048 4.320 -0.000 0.000 0.270 60 K C -0.215 176.345 176.600 -0.067 0.000 1.003 60 K CA -0.070 56.170 56.287 -0.079 0.000 0.957 60 K CB 1.612 34.078 32.500 -0.056 0.000 0.939 60 K HN 0.725 nan 8.250 nan 0.000 0.482 61 A N 2.254 125.033 122.820 -0.069 0.000 2.565 61 A HA 0.289 4.609 4.320 -0.000 0.000 0.298 61 A C -1.279 176.293 177.584 -0.020 0.000 1.062 61 A CA -0.743 51.279 52.037 -0.026 0.000 0.723 61 A CB 1.207 20.221 19.000 0.024 0.000 1.282 61 A HN 0.609 nan 8.150 nan 0.000 0.400 62 E N 0.848 121.048 120.200 -0.000 0.000 2.214 62 E HA 0.573 4.923 4.350 -0.000 0.000 0.274 62 E C -0.234 176.385 176.600 0.031 0.000 0.977 62 E CA -0.453 55.950 56.400 0.005 0.000 0.827 62 E CB 1.604 31.304 29.700 -0.000 0.000 1.130 62 E HN 1.219 nan 8.360 nan 0.000 0.394 63 V N 2.564 122.500 119.914 0.036 0.000 2.415 63 V HA 0.201 4.321 4.120 -0.000 0.000 0.267 63 V C 0.318 176.442 176.094 0.049 0.000 1.042 63 V CA -0.714 61.625 62.300 0.065 0.000 1.000 63 V CB 0.780 32.657 31.823 0.089 0.000 1.015 63 V HN 0.509 nan 8.190 nan 0.000 0.478 64 V N 4.520 124.468 119.914 0.057 0.000 2.800 64 V HA 0.588 4.708 4.120 -0.000 0.000 0.365 64 V C 1.082 177.200 176.094 0.041 0.000 1.527 64 V CA 0.376 62.704 62.300 0.045 0.000 1.623 64 V CB -1.745 30.111 31.823 0.056 0.000 1.407 64 V HN 1.854 nan 8.190 nan 0.000 0.527 65 A N 0.244 123.085 122.820 0.034 0.000 2.435 65 A HA -0.124 4.196 4.320 -0.000 0.000 0.686 65 A C 0.231 177.852 177.584 0.062 0.000 0.138 65 A CA -0.172 51.876 52.037 0.019 0.000 0.024 65 A CB -0.998 18.003 19.000 0.003 0.000 3.974 65 A HN 0.675 nan 8.150 nan 0.000 0.548 66 H N 0.289 119.294 119.070 -0.107 0.000 2.307 66 H HA 0.672 5.228 4.556 -0.000 0.000 0.349 66 H C 1.178 176.307 175.328 -0.332 0.000 1.754 66 H CA 0.361 56.306 56.048 -0.173 0.000 1.431 66 H CB 0.339 30.098 29.762 -0.007 0.000 1.666 66 H HN 1.952 nan 8.280 nan 0.000 0.582 67 G N -0.961 107.664 108.800 -0.292 0.000 2.355 67 G HA2 0.376 4.336 3.960 -0.000 0.000 0.296 67 G HA3 0.376 4.336 3.960 -0.000 0.000 0.296 67 G C -1.462 173.305 174.900 -0.222 0.000 1.507 67 G CA -0.968 43.887 45.100 -0.407 0.000 0.823 67 G HN 0.400 nan 8.290 nan 0.000 0.569 68 R N 0.230 120.724 120.500 -0.009 0.000 2.439 68 R HA 0.554 4.894 4.340 -0.000 0.000 0.310 68 R C 0.833 177.175 176.300 0.070 0.000 0.955 68 R CA -0.287 55.716 56.100 -0.161 0.000 0.853 68 R CB 1.826 31.757 30.300 -0.615 0.000 1.171 68 R HN 0.877 nan 8.270 nan 0.000 0.449 69 G N 2.156 110.991 108.800 0.058 0.000 2.794 69 G HA2 -0.072 3.888 3.960 -0.000 0.000 0.249 69 G HA3 -0.072 3.888 3.960 -0.000 0.000 0.249 69 G C 0.343 175.165 174.900 -0.131 0.000 1.236 69 G CA -0.280 44.743 45.100 -0.128 0.000 0.880 69 G HN 0.580 nan 8.290 nan 0.000 0.586 70 E N -0.284 119.839 120.200 -0.128 0.000 3.473 70 E HA 0.313 4.663 4.350 -0.000 0.000 0.309 70 E C 0.391 176.933 176.600 -0.098 0.000 1.502 70 E CA -0.429 55.912 56.400 -0.098 0.000 1.525 70 E CB 0.068 29.719 29.700 -0.081 0.000 1.183 70 E HN 0.459 nan 8.360 nan 0.000 0.757 71 K N -0.641 119.718 120.400 -0.069 0.000 2.098 71 K HA 0.510 4.830 4.320 -0.000 0.000 0.261 71 K C -1.185 175.400 176.600 -0.024 0.000 0.987 71 K CA -0.628 55.626 56.287 -0.054 0.000 0.916 71 K CB 1.265 33.741 32.500 -0.040 0.000 1.039 71 K HN 0.520 nan 8.250 nan 0.000 0.455 72 V N 1.147 121.064 119.914 0.005 0.000 2.568 72 V HA 0.410 4.530 4.120 -0.000 0.000 0.276 72 V C -0.911 175.211 176.094 0.047 0.000 1.002 72 V CA -1.159 61.163 62.300 0.036 0.000 0.879 72 V CB 0.915 32.788 31.823 0.084 0.000 1.040 72 V HN 0.640 nan 8.190 nan 0.000 0.457 73 K N 4.535 124.948 120.400 0.022 0.000 2.401 73 K HA 0.549 4.869 4.320 -0.000 0.000 0.278 73 K C -0.540 176.072 176.600 0.018 0.000 1.018 73 K CA 0.053 56.352 56.287 0.018 0.000 0.981 73 K CB 1.896 34.399 32.500 0.005 0.000 0.933 73 K HN 0.728 nan 8.250 nan 0.000 0.477 74 I N 2.805 123.386 120.570 0.019 0.000 2.406 74 I HA 0.226 4.396 4.170 -0.000 0.000 0.290 74 I C -0.263 175.854 176.117 -0.001 0.000 0.999 74 I CA -1.085 60.221 61.300 0.009 0.000 1.124 74 I CB 1.837 39.844 38.000 0.011 0.000 1.289 74 I HN 0.159 nan 8.210 nan 0.000 0.441 75 V N 5.562 125.472 119.914 -0.008 0.000 2.919 75 V HA 0.568 4.688 4.120 -0.000 0.000 0.316 75 V C -0.407 175.667 176.094 -0.034 0.000 1.077 75 V CA -0.895 61.396 62.300 -0.014 0.000 0.977 75 V CB 2.274 34.094 31.823 -0.005 0.000 1.039 75 V HN 0.635 nan 8.190 nan 0.000 0.441 76 K N 2.093 122.451 120.400 -0.070 0.000 2.729 76 K HA 0.447 4.767 4.320 -0.000 0.000 0.269 76 K C -1.764 174.708 176.600 -0.213 0.000 1.065 76 K CA -0.132 56.053 56.287 -0.171 0.000 1.000 76 K CB 1.692 33.993 32.500 -0.331 0.000 1.283 76 K HN 0.562 nan 8.250 nan 0.000 0.491 77 F N 1.414 121.239 119.950 -0.208 0.000 2.507 77 F HA 0.550 5.077 4.527 -0.000 0.000 0.327 77 F C -0.165 175.596 175.800 -0.064 0.000 1.068 77 F CA -0.685 57.227 58.000 -0.146 0.000 0.965 77 F CB 1.571 40.526 39.000 -0.075 0.000 1.192 77 F HN 0.325 nan 8.300 nan 0.000 0.476 78 R N 4.663 124.884 120.500 -0.465 0.000 2.754 78 R HA 0.215 4.555 4.340 -0.000 0.000 0.255 78 R C -0.788 175.358 176.300 -0.257 0.000 1.723 78 R CA -0.696 55.313 56.100 -0.150 0.000 1.596 78 R CB 0.364 30.694 30.300 0.049 0.000 1.424 78 R HN 0.819 nan 8.270 nan 0.000 0.662 79 R N 2.029 122.500 120.500 -0.050 0.000 2.545 79 R HA -0.156 4.184 4.340 -0.000 0.000 0.269 79 R C -0.312 175.985 176.300 -0.005 0.000 0.970 79 R CA 0.954 57.118 56.100 0.106 0.000 1.096 79 R CB 0.149 30.611 30.300 0.270 0.000 0.889 79 R HN 0.663 nan 8.270 nan 0.000 0.422 80 R N -1.181 119.319 120.500 -0.001 0.000 3.977 80 R HA -0.175 4.165 4.340 -0.000 0.000 0.428 80 R C -0.361 175.887 176.300 -0.087 0.000 1.079 80 R CA 2.114 58.195 56.100 -0.032 0.000 1.269 80 R CB -0.948 29.347 30.300 -0.007 0.000 1.856 80 R HN 0.710 nan 8.270 nan 0.000 0.551 81 K N -1.275 119.047 120.400 -0.129 0.000 2.208 81 K HA 0.399 4.719 4.320 -0.000 0.000 0.240 81 K C 0.731 177.217 176.600 -0.190 0.000 1.088 81 K CA -0.730 55.479 56.287 -0.131 0.000 0.902 81 K CB 0.080 32.546 32.500 -0.058 0.000 1.355 81 K HN -0.102 nan 8.250 nan 0.000 0.526 82 H N -0.370 118.659 119.070 -0.069 0.000 2.406 82 H HA 0.106 4.662 4.556 -0.000 0.000 0.304 82 H C -0.171 175.119 175.328 -0.063 0.000 1.042 82 H CA 0.095 56.106 56.048 -0.061 0.000 1.360 82 H CB 0.059 29.812 29.762 -0.014 0.000 1.448 82 H HN 0.499 nan 8.280 nan 0.000 0.553 83 Y N 2.943 123.223 120.300 -0.033 0.000 2.646 83 Y HA -0.251 4.299 4.550 -0.000 0.000 0.409 83 Y C 0.495 176.294 175.900 -0.167 0.000 1.256 83 Y CA 0.229 58.275 58.100 -0.090 0.000 1.671 83 Y CB -0.059 38.344 38.460 -0.095 0.000 1.140 83 Y HN 0.134 nan 8.280 nan 0.000 0.482 84 R N 6.539 126.949 120.500 -0.150 0.000 2.518 84 R HA 0.366 4.706 4.340 -0.000 0.000 0.296 84 R C -1.750 174.465 176.300 -0.141 0.000 1.080 84 R CA -0.778 55.207 56.100 -0.192 0.000 0.922 84 R CB 0.962 31.245 30.300 -0.029 0.000 1.184 84 R HN 0.542 nan 8.270 nan 0.000 0.445 85 K N 3.146 123.413 120.400 -0.221 0.000 2.316 85 K HA 0.309 4.629 4.320 -0.000 0.000 0.251 85 K C -0.879 175.690 176.600 -0.052 0.000 0.934 85 K CA -0.820 55.400 56.287 -0.112 0.000 0.802 85 K CB 2.553 34.974 32.500 -0.131 0.000 1.171 85 K HN 0.538 nan 8.250 nan 0.000 0.426 86 Q N 2.341 122.133 119.800 -0.013 0.000 3.300 86 Q HA 0.123 4.463 4.340 -0.000 0.000 0.271 86 Q C -1.080 174.927 176.000 0.012 0.000 0.926 86 Q CA -0.306 55.498 55.803 0.001 0.000 0.788 86 Q CB 1.856 30.599 28.738 0.010 0.000 1.385 86 Q HN 0.407 nan 8.270 nan 0.000 0.424 87 Q N 0.611 120.420 119.800 0.014 0.000 2.259 87 Q HA 0.595 4.935 4.340 -0.000 0.000 0.249 87 Q C -0.471 175.553 176.000 0.040 0.000 0.914 87 Q CA -0.344 55.477 55.803 0.030 0.000 0.904 87 Q CB 1.178 29.936 28.738 0.034 0.000 1.213 87 Q HN 0.595 nan 8.270 nan 0.000 0.428 88 G N 1.343 110.174 108.800 0.053 0.000 2.454 88 G HA2 0.464 4.424 3.960 -0.000 0.000 0.329 88 G HA3 0.464 4.424 3.960 -0.000 0.000 0.329 88 G C -1.718 173.257 174.900 0.126 0.000 1.177 88 G CA -0.195 44.944 45.100 0.065 0.000 0.951 88 G HN 0.737 nan 8.290 nan 0.000 0.485 89 H N -0.775 118.293 119.070 -0.004 0.000 2.985 89 H HA 0.672 5.228 4.556 -0.000 0.000 0.360 89 H C 0.556 175.870 175.328 -0.023 0.000 1.221 89 H CA -0.878 55.168 56.048 -0.003 0.000 1.121 89 H CB 2.331 32.097 29.762 0.006 0.000 1.854 89 H HN 0.480 nan 8.280 nan 0.000 0.551 90 R N 0.858 120.913 120.500 -0.742 0.000 2.650 90 R HA 0.207 4.547 4.340 -0.000 0.000 0.212 90 R C -0.758 175.208 176.300 -0.558 0.000 0.904 90 R CA 0.461 56.265 56.100 -0.492 0.000 1.021 90 R CB 0.450 30.540 30.300 -0.349 0.000 1.519 90 R HN 0.653 nan 8.270 nan 0.000 0.639 91 Q N -1.484 117.812 119.800 -0.839 0.000 2.467 91 Q HA -0.212 4.128 4.340 -0.000 0.000 0.035 91 Q C -1.861 174.039 176.000 -0.167 0.000 1.486 91 Q CA 1.396 57.040 55.803 -0.265 0.000 0.212 91 Q CB -0.629 28.106 28.738 -0.005 0.000 3.735 91 Q HN 0.279 nan 8.270 nan 0.000 0.308 92 W N 2.232 123.575 121.300 0.072 0.000 2.820 92 W HA 0.810 5.470 4.660 0.000 0.000 0.350 92 W C -0.376 176.277 176.519 0.223 0.000 1.116 92 W CA 0.090 57.499 57.345 0.107 0.000 1.146 92 W CB 1.483 30.959 29.460 0.026 0.000 1.433 92 W HN 0.646 nan 8.180 nan 0.000 0.561 93 F N 0.006 120.115 119.950 0.264 0.000 2.725 93 F HA 0.659 5.186 4.527 -0.000 0.000 0.311 93 F C -0.924 174.924 175.800 0.080 0.000 1.121 93 F CA -0.924 57.148 58.000 0.120 0.000 0.978 93 F CB 0.535 39.575 39.000 0.065 0.000 1.274 93 F HN 0.289 nan 8.300 nan 0.000 0.440 94 T N -0.572 113.883 114.554 -0.166 0.000 2.910 94 T HA 0.768 5.118 4.350 -0.000 0.000 0.287 94 T C -1.570 173.116 174.700 -0.023 0.000 1.050 94 T CA -0.786 61.157 62.100 -0.262 0.000 1.011 94 T CB 2.490 71.223 68.868 -0.224 0.000 1.195 94 T HN 0.673 nan 8.240 nan 0.000 0.540 95 D N -0.262 120.150 120.400 0.020 0.000 2.523 95 D HA 0.654 5.294 4.640 -0.000 0.000 0.236 95 D C -0.680 175.680 176.300 0.100 0.000 1.094 95 D CA -0.423 53.637 54.000 0.101 0.000 0.942 95 D CB 2.445 43.314 40.800 0.115 0.000 1.447 95 D HN 0.742 nan 8.370 nan 0.000 0.479 96 V N -2.133 117.842 119.914 0.101 0.000 3.178 96 V HA 0.497 4.617 4.120 -0.000 0.000 0.302 96 V C 0.094 176.226 176.094 0.063 0.000 1.262 96 V CA -0.876 61.480 62.300 0.092 0.000 1.030 96 V CB 2.591 34.498 31.823 0.140 0.000 1.074 96 V HN 0.611 nan 8.190 nan 0.000 0.438 97 K N 0.424 120.849 120.400 0.041 0.000 2.464 97 K HA 0.581 4.901 4.320 -0.000 0.000 0.206 97 K C -0.248 176.352 176.600 0.001 0.000 1.186 97 K CA 0.178 56.479 56.287 0.022 0.000 0.990 97 K CB 0.274 32.786 32.500 0.019 0.000 1.003 97 K HN 0.761 nan 8.250 nan 0.000 0.562 98 I N 0.231 120.798 120.570 -0.006 0.000 9.119 98 I HA -0.320 3.850 4.170 -0.000 0.000 0.126 98 I C -0.337 175.764 176.117 -0.027 0.000 1.866 98 I CA 1.396 62.676 61.300 -0.034 0.000 2.042 98 I CB -0.702 37.255 38.000 -0.071 0.000 3.955 98 I HN 0.372 nan 8.210 nan 0.000 0.171 99 T N -0.395 114.138 114.554 -0.034 0.000 4.864 99 T HA 0.426 4.776 4.350 -0.000 0.000 0.325 99 T C 0.186 174.870 174.700 -0.027 0.000 0.880 99 T CA -0.193 61.892 62.100 -0.025 0.000 0.689 99 T CB -0.507 68.350 68.868 -0.019 0.000 0.862 99 T HN 1.281 nan 8.240 nan 0.000 0.460 100 G N 1.794 110.572 108.800 -0.035 0.000 2.727 100 G HA2 0.572 4.532 3.960 -0.000 0.000 0.212 100 G HA3 0.572 4.532 3.960 -0.000 0.000 0.212 100 G C -0.277 174.609 174.900 -0.022 0.000 2.076 100 G CA -0.443 44.638 45.100 -0.030 0.000 0.744 100 G HN 0.636 nan 8.290 nan 0.000 0.775 101 I N 1.181 121.736 120.570 -0.024 0.000 7.863 101 I HA -0.162 4.008 4.170 -0.000 0.000 0.126 101 I C 0.109 176.228 176.117 0.002 0.000 1.842 101 I CA 0.539 61.833 61.300 -0.010 0.000 2.048 101 I CB -2.665 35.330 38.000 -0.007 0.000 3.719 101 I HN 0.644 nan 8.210 nan 0.000 0.172 102 S N 2.326 118.033 115.700 0.010 0.000 2.840 102 S HA 1.029 5.499 4.470 -0.000 0.000 0.307 102 S C -0.292 174.322 174.600 0.023 0.000 1.180 102 S CA -0.277 57.931 58.200 0.013 0.000 0.846 102 S CB 2.662 65.866 63.200 0.007 0.000 1.233 102 S HN 1.523 nan 8.310 nan 0.000 0.548 103 A N 0.000 122.833 122.820 0.021 0.000 2.254 103 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 103 A CA 0.000 52.053 52.037 0.027 0.000 0.836 103 A CB 0.000 19.013 19.000 0.022 0.000 0.831 103 A HN 0.000 nan 8.150 nan 0.000 0.486