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 3ekq_1_A DATA FIRST_RESID 1 DATA SEQUENCE PQITLWKRPI VTIRIGGQLK EALLDTGADD TVLEEMNLPG KWKPKMIVGI DATA SEQUENCE GGFVKVRQYD QIPIEICGHK AIGTVLVGPT PTNIIGRNLL TQIGCTLNF 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 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.308 177.300 0.013 0.000 1.155 1 P CA 0.000 63.119 63.100 0.032 0.000 0.800 1 P CB 0.000 31.719 31.700 0.032 0.000 0.726 2 Q N 1.049 120.862 119.800 0.023 0.000 2.271 2 Q HA 0.681 5.028 4.340 0.012 0.000 0.258 2 Q C -1.158 174.860 176.000 0.031 0.000 0.936 2 Q CA -0.651 55.166 55.803 0.024 0.000 0.909 2 Q CB 0.997 29.755 28.738 0.033 0.000 1.253 2 Q HN 0.421 nan 8.270 nan 0.000 0.440 3 I N 3.676 124.260 120.570 0.024 0.000 2.418 3 I HA 0.275 4.452 4.170 0.012 0.000 0.287 3 I C 0.204 176.340 176.117 0.031 0.000 1.008 3 I CA -0.631 60.686 61.300 0.030 0.000 1.104 3 I CB 2.092 40.099 38.000 0.012 0.000 1.264 3 I HN 0.739 nan 8.210 nan 0.000 0.438 4 T N 3.496 118.089 114.554 0.066 0.000 2.862 4 T HA 0.565 4.922 4.350 0.012 0.000 0.276 4 T C 0.359 175.066 174.700 0.012 0.000 0.974 4 T CA -0.635 61.504 62.100 0.064 0.000 0.966 4 T CB 1.299 70.314 68.868 0.244 0.000 1.072 4 T HN 0.474 nan 8.240 nan 0.000 0.538 5 L N -0.430 120.716 121.223 -0.128 0.000 3.168 5 L HA 0.283 4.630 4.340 0.012 0.000 0.277 5 L C 1.381 178.120 176.870 -0.217 0.000 1.245 5 L CA -0.577 54.155 54.840 -0.180 0.000 1.035 5 L CB 0.044 41.950 42.059 -0.255 0.000 1.399 5 L HN 0.701 nan 8.230 nan 0.000 0.580 6 W N 2.062 123.356 121.300 -0.009 0.000 2.467 6 W HA -0.017 4.639 4.660 -0.006 0.000 0.275 6 W C 1.263 177.776 176.519 -0.009 0.000 1.239 6 W CA 0.721 58.061 57.345 -0.009 0.000 1.266 6 W CB 0.086 29.542 29.460 -0.007 0.000 1.112 6 W HN 0.115 nan 8.180 nan 0.000 0.576 7 K N 0.746 121.249 120.400 0.171 0.000 2.295 7 K HA 0.515 4.842 4.320 0.012 0.000 0.239 7 K C 0.010 176.633 176.600 0.040 0.000 0.991 7 K CA -0.907 55.434 56.287 0.091 0.000 0.845 7 K CB 0.461 33.013 32.500 0.086 0.000 1.197 7 K HN -0.046 nan 8.250 nan 0.000 0.441 8 R N 2.116 122.629 120.500 0.022 0.000 2.504 8 R HA 0.047 4.394 4.340 0.012 0.000 0.291 8 R C -1.844 174.460 176.300 0.007 0.000 0.974 8 R CA -1.015 55.088 56.100 0.004 0.000 1.077 8 R CB 0.271 30.572 30.300 0.002 0.000 0.926 8 R HN 0.501 nan 8.270 nan 0.000 0.407 9 P HA 0.043 nan 4.420 nan 0.000 0.241 9 P C -0.517 176.783 177.300 -0.001 0.000 1.760 9 P CA 0.384 63.483 63.100 -0.001 0.000 1.081 9 P CB -0.090 31.602 31.700 -0.013 0.000 1.975 10 I N 2.730 123.303 120.570 0.005 0.000 2.365 10 I HA 0.288 4.465 4.170 0.012 0.000 0.291 10 I C 0.827 176.948 176.117 0.007 0.000 1.004 10 I CA -0.835 60.467 61.300 0.004 0.000 1.311 10 I CB 1.712 39.715 38.000 0.005 0.000 1.401 10 I HN 0.058 nan 8.210 nan 0.000 0.491 11 V N 1.450 121.367 119.914 0.005 0.000 3.102 11 V HA 0.571 4.698 4.120 0.012 0.000 0.312 11 V C -0.145 175.954 176.094 0.008 0.000 1.135 11 V CA -0.667 61.639 62.300 0.009 0.000 1.022 11 V CB 1.704 33.533 31.823 0.010 0.000 1.056 11 V HN 0.635 nan 8.190 nan 0.000 0.436 12 T N 4.378 118.939 114.554 0.012 0.000 2.832 12 T HA 0.614 4.971 4.350 0.012 0.000 0.296 12 T C 0.066 174.774 174.700 0.012 0.000 0.968 12 T CA 0.136 62.242 62.100 0.010 0.000 1.107 12 T CB 0.299 69.173 68.868 0.010 0.000 0.916 12 T HN 0.902 nan 8.240 nan 0.000 0.517 13 I N 0.530 121.104 120.570 0.007 0.000 2.648 13 I HA 0.726 4.903 4.170 0.012 0.000 0.304 13 I C -0.172 175.947 176.117 0.002 0.000 1.009 13 I CA -1.349 59.956 61.300 0.008 0.000 1.114 13 I CB 1.812 39.814 38.000 0.004 0.000 1.293 13 I HN 0.377 nan 8.210 nan 0.000 0.449 14 R N 5.542 126.045 120.500 0.004 0.000 2.387 14 R HA 0.738 5.085 4.340 0.012 0.000 0.314 14 R C -1.568 174.728 176.300 -0.007 0.000 0.958 14 R CA -0.678 55.420 56.100 -0.002 0.000 0.846 14 R CB 1.601 31.901 30.300 -0.000 0.000 1.147 14 R HN 0.914 nan 8.270 nan 0.000 0.447 15 I N 3.295 123.855 120.570 -0.016 0.000 2.571 15 I HA 0.333 4.510 4.170 0.012 0.000 0.289 15 I C 0.262 176.359 176.117 -0.033 0.000 1.115 15 I CA 0.059 61.344 61.300 -0.025 0.000 1.045 15 I CB 1.868 39.847 38.000 -0.035 0.000 1.238 15 I HN 0.894 nan 8.210 nan 0.000 0.424 16 G N 4.700 113.482 108.800 -0.031 0.000 2.249 16 G HA2 -0.154 3.813 3.960 0.012 0.000 0.273 16 G HA3 -0.154 3.813 3.960 0.012 0.000 0.273 16 G C 1.062 175.947 174.900 -0.024 0.000 1.036 16 G CA 0.514 45.594 45.100 -0.032 0.000 0.824 16 G HN 2.081 nan 8.290 nan 0.000 0.504 17 G N -2.171 106.619 108.800 -0.017 0.000 2.184 17 G HA2 -0.279 3.688 3.960 0.012 0.000 0.264 17 G HA3 -0.279 3.688 3.960 0.012 0.000 0.264 17 G C 0.376 175.268 174.900 -0.015 0.000 0.975 17 G CA 1.119 46.211 45.100 -0.013 0.000 0.642 17 G HN 1.167 nan 8.290 nan 0.000 0.536 18 Q N -0.039 119.749 119.800 -0.020 0.000 2.243 18 Q HA 0.617 4.964 4.340 0.012 0.000 0.252 18 Q C 0.400 176.391 176.000 -0.016 0.000 0.909 18 Q CA -0.308 55.483 55.803 -0.020 0.000 0.922 18 Q CB 1.729 30.450 28.738 -0.028 0.000 1.215 18 Q HN 0.455 nan 8.270 nan 0.000 0.427 19 L N 2.475 123.690 121.223 -0.012 0.000 2.292 19 L HA 0.461 4.808 4.340 0.012 0.000 0.284 19 L C 0.191 177.055 176.870 -0.010 0.000 1.065 19 L CA -0.163 54.672 54.840 -0.009 0.000 0.806 19 L CB 0.768 42.824 42.059 -0.005 0.000 1.175 19 L HN 0.375 nan 8.230 nan 0.000 0.431 20 K N 2.157 122.552 120.400 -0.009 0.000 2.509 20 K HA 0.465 4.792 4.320 0.012 0.000 0.266 20 K C -1.326 175.271 176.600 -0.006 0.000 0.987 20 K CA -1.014 55.267 56.287 -0.010 0.000 0.868 20 K CB 2.424 34.914 32.500 -0.016 0.000 1.421 20 K HN 0.333 nan 8.250 nan 0.000 0.444 21 E N 0.866 121.062 120.200 -0.006 0.000 2.191 21 E HA 0.594 4.951 4.350 0.012 0.000 0.278 21 E C -1.082 175.515 176.600 -0.005 0.000 0.972 21 E CA -0.603 55.795 56.400 -0.003 0.000 0.804 21 E CB 1.943 31.642 29.700 -0.002 0.000 1.110 21 E HN 0.650 nan 8.360 nan 0.000 0.394 22 A N 2.501 125.319 122.820 -0.004 0.000 2.539 22 A HA 0.537 4.864 4.320 0.012 0.000 0.296 22 A C -1.439 176.141 177.584 -0.006 0.000 1.073 22 A CA -0.757 51.276 52.037 -0.006 0.000 0.700 22 A CB 1.245 20.241 19.000 -0.006 0.000 1.296 22 A HN 0.448 nan 8.150 nan 0.000 0.405 23 L N 2.067 123.285 121.223 -0.008 0.000 2.265 23 L HA 0.524 4.871 4.340 0.012 0.000 0.288 23 L C -0.659 176.203 176.870 -0.013 0.000 1.058 23 L CA -0.226 54.608 54.840 -0.011 0.000 0.809 23 L CB 0.485 42.537 42.059 -0.013 0.000 1.179 23 L HN 0.590 nan 8.230 nan 0.000 0.429 24 L N 5.244 126.458 121.223 -0.015 0.000 2.433 24 L HA 0.226 4.573 4.340 0.012 0.000 0.275 24 L C -0.363 176.493 176.870 -0.023 0.000 1.128 24 L CA 0.192 55.021 54.840 -0.019 0.000 0.875 24 L CB 0.093 42.139 42.059 -0.022 0.000 1.171 24 L HN 0.628 nan 8.230 nan 0.000 0.463 25 D N 1.903 122.290 120.400 -0.022 0.000 2.346 25 D HA 0.090 4.737 4.640 0.012 0.000 0.255 25 D C 1.073 177.359 176.300 -0.023 0.000 1.276 25 D CA -0.346 53.640 54.000 -0.024 0.000 0.941 25 D CB 1.301 42.088 40.800 -0.022 0.000 1.199 25 D HN 0.575 nan 8.370 nan 0.000 0.537 26 T N -0.609 113.930 114.554 -0.025 0.000 2.995 26 T HA 0.036 4.393 4.350 0.012 0.000 0.269 26 T C 1.696 176.383 174.700 -0.022 0.000 1.091 26 T CA 0.794 62.881 62.100 -0.021 0.000 1.128 26 T CB 0.088 68.944 68.868 -0.020 0.000 0.891 26 T HN 0.273 nan 8.240 nan 0.000 0.492 27 G N 0.623 109.407 108.800 -0.027 0.000 3.088 27 G HA2 0.520 4.487 3.960 0.012 0.000 0.212 27 G HA3 0.520 4.487 3.960 0.012 0.000 0.212 27 G C 0.354 175.236 174.900 -0.028 0.000 1.173 27 G CA 0.023 45.105 45.100 -0.029 0.000 0.779 27 G HN 0.828 nan 8.290 nan 0.000 0.540 28 A N 0.177 122.982 122.820 -0.025 0.000 2.318 28 A HA 0.560 4.887 4.320 0.012 0.000 0.324 28 A C 0.572 178.145 177.584 -0.018 0.000 1.170 28 A CA -0.514 51.508 52.037 -0.024 0.000 0.810 28 A CB 1.106 20.093 19.000 -0.022 0.000 1.198 28 A HN 0.021 nan 8.150 nan 0.000 0.484 29 D N 0.745 121.134 120.400 -0.018 0.000 2.144 29 D HA -0.035 4.612 4.640 0.012 0.000 0.200 29 D C -0.075 176.222 176.300 -0.006 0.000 0.978 29 D CA 1.584 55.577 54.000 -0.012 0.000 0.833 29 D CB 0.230 41.023 40.800 -0.013 0.000 0.961 29 D HN 0.606 nan 8.370 nan 0.000 0.470 30 D N -0.651 119.745 120.400 -0.006 0.000 2.419 30 D HA 0.268 4.915 4.640 0.012 0.000 0.234 30 D C -0.423 175.878 176.300 0.002 0.000 1.014 30 D CA -0.315 53.686 54.000 0.002 0.000 0.919 30 D CB 1.768 42.571 40.800 0.004 0.000 1.366 30 D HN -0.270 nan 8.370 nan 0.000 0.490 31 T N 0.685 115.245 114.554 0.010 0.000 2.749 31 T HA 0.446 4.803 4.350 0.012 0.000 0.287 31 T C -0.191 174.516 174.700 0.013 0.000 0.970 31 T CA -0.470 61.635 62.100 0.009 0.000 0.980 31 T CB 0.775 69.651 68.868 0.012 0.000 0.924 31 T HN 0.036 nan 8.240 nan 0.000 0.456 32 V N 5.721 125.638 119.914 0.004 0.000 2.525 32 V HA 0.535 4.662 4.120 0.012 0.000 0.299 32 V C -0.412 175.680 176.094 -0.004 0.000 1.034 32 V CA -0.861 61.441 62.300 0.004 0.000 0.863 32 V CB 1.472 33.294 31.823 -0.001 0.000 0.999 32 V HN 0.726 nan 8.190 nan 0.000 0.423 33 L N 2.739 123.959 121.223 -0.006 0.000 2.333 33 L HA 0.621 4.968 4.340 0.012 0.000 0.269 33 L C 0.387 177.244 176.870 -0.022 0.000 1.010 33 L CA -0.849 53.981 54.840 -0.017 0.000 0.818 33 L CB 2.198 44.241 42.059 -0.026 0.000 1.306 33 L HN 0.567 nan 8.230 nan 0.000 0.430 34 E N 0.415 120.600 120.200 -0.025 0.000 2.447 34 E HA -0.009 4.348 4.350 0.012 0.000 0.259 34 E C -0.591 175.986 176.600 -0.039 0.000 1.196 34 E CA -0.159 56.224 56.400 -0.027 0.000 0.995 34 E CB 0.417 30.103 29.700 -0.024 0.000 0.974 34 E HN 0.372 nan 8.360 nan 0.000 0.465 35 E N 1.090 121.266 120.200 -0.040 0.000 2.465 35 E HA 0.037 4.394 4.350 0.012 0.000 0.260 35 E C -0.369 176.197 176.600 -0.058 0.000 0.980 35 E CA 0.807 57.175 56.400 -0.053 0.000 0.927 35 E CB 0.211 29.881 29.700 -0.049 0.000 0.934 35 E HN 0.325 nan 8.360 nan 0.000 0.459 36 M N 0.900 120.453 119.600 -0.078 0.000 2.833 36 M HA 0.433 4.920 4.480 0.012 0.000 0.270 36 M C -1.511 174.721 176.300 -0.113 0.000 1.209 36 M CA -0.935 54.314 55.300 -0.085 0.000 0.826 36 M CB 1.612 34.157 32.600 -0.093 0.000 1.657 36 M HN 0.083 nan 8.290 nan 0.000 0.492 37 N N 1.040 119.680 118.700 -0.101 0.000 2.422 37 N HA 0.685 5.432 4.740 0.012 0.000 0.266 37 N C -1.566 173.836 175.510 -0.181 0.000 1.007 37 N CA -0.429 52.560 53.050 -0.102 0.000 0.941 37 N CB 1.448 39.913 38.487 -0.035 0.000 1.115 37 N HN 0.426 nan 8.380 nan 0.000 0.492 38 L N 2.950 123.969 121.223 -0.339 0.000 2.342 38 L HA 0.630 4.977 4.340 0.012 0.000 0.271 38 L C -2.122 174.653 176.870 -0.158 0.000 1.008 38 L CA -2.079 52.492 54.840 -0.448 0.000 0.818 38 L CB 1.678 43.117 42.059 -1.033 0.000 1.296 38 L HN 0.315 nan 8.230 nan 0.000 0.427 39 P HA 0.499 nan 4.420 nan 0.000 0.275 39 P C -0.358 177.087 177.300 0.241 0.000 1.227 39 P CA -0.077 63.087 63.100 0.106 0.000 0.781 39 P CB 1.192 32.926 31.700 0.056 0.000 0.906 40 G N -0.761 108.217 108.800 0.296 0.000 2.375 40 G HA2 0.405 4.372 3.960 0.012 0.000 0.663 40 G HA3 0.405 4.372 3.960 0.012 0.000 0.663 40 G C -0.896 174.164 174.900 0.267 0.000 1.391 40 G CA -0.479 44.788 45.100 0.279 0.000 0.949 40 G HN 0.522 nan 8.290 nan 0.000 0.646 41 K N 0.724 121.174 120.400 0.082 0.000 2.401 41 K HA 0.596 4.923 4.320 0.012 0.000 0.278 41 K C 0.407 176.938 176.600 -0.115 0.000 1.018 41 K CA 0.672 56.896 56.287 -0.106 0.000 0.981 41 K CB 0.287 32.704 32.500 -0.138 0.000 0.933 41 K HN 1.673 nan 8.250 nan 0.000 0.477 42 W N -0.894 120.256 121.300 -0.250 0.000 2.736 42 W HA 0.690 5.357 4.660 0.012 0.000 0.335 42 W C -0.148 176.218 176.519 -0.255 0.000 1.059 42 W CA -1.192 55.878 57.345 -0.458 0.000 1.226 42 W CB 0.367 29.221 29.460 -1.011 0.000 1.416 42 W HN 0.746 nan 8.180 nan 0.000 0.505 43 K N 3.054 123.490 120.400 0.060 0.000 2.234 43 K HA 0.518 4.845 4.320 0.012 0.000 0.282 43 K C -2.841 173.915 176.600 0.259 0.000 1.039 43 K CA -1.698 54.628 56.287 0.065 0.000 0.928 43 K CB -0.130 32.382 32.500 0.021 0.000 1.039 43 K HN 0.303 nan 8.250 nan 0.000 0.470 44 P HA 0.216 nan 4.420 nan 0.000 0.268 44 P C -0.789 176.589 177.300 0.129 0.000 1.204 44 P CA -0.103 63.150 63.100 0.255 0.000 0.768 44 P CB 0.623 32.454 31.700 0.217 0.000 0.842 45 K N 2.734 123.197 120.400 0.105 0.000 2.502 45 K HA 0.556 4.883 4.320 0.012 0.000 0.257 45 K C -1.208 175.448 176.600 0.094 0.000 0.938 45 K CA -0.755 55.583 56.287 0.085 0.000 0.819 45 K CB 1.343 33.886 32.500 0.072 0.000 1.333 45 K HN 0.311 nan 8.250 nan 0.000 0.434 46 M N 5.304 124.977 119.600 0.122 0.000 2.294 46 M HA 0.422 4.909 4.480 0.012 0.000 0.335 46 M C -0.129 176.288 176.300 0.195 0.000 1.079 46 M CA -0.709 54.712 55.300 0.202 0.000 0.982 46 M CB 0.832 33.586 32.600 0.257 0.000 1.651 46 M HN 0.611 nan 8.290 nan 0.000 0.437 47 I N 0.351 121.004 120.570 0.140 0.000 3.170 47 I HA 0.935 5.112 4.170 0.012 0.000 0.312 47 I C -1.005 174.996 176.117 -0.193 0.000 1.085 47 I CA -1.134 60.163 61.300 -0.005 0.000 0.999 47 I CB 2.348 40.341 38.000 -0.013 0.000 1.233 47 I HN 0.414 nan 8.210 nan 0.000 0.467 48 V N 1.207 120.934 119.914 -0.311 0.000 2.925 48 V HA 0.973 5.100 4.120 0.012 0.000 0.311 48 V C -0.259 175.686 176.094 -0.249 0.000 1.104 48 V CA 0.389 62.400 62.300 -0.481 0.000 0.954 48 V CB 1.717 33.017 31.823 -0.872 0.000 1.022 48 V HN 1.227 nan 8.190 nan 0.000 0.427 49 G N 4.203 112.883 108.800 -0.200 0.000 2.871 49 G HA2 0.473 4.440 3.960 0.012 0.000 0.282 49 G HA3 0.473 4.440 3.960 0.012 0.000 0.282 49 G C -0.975 173.866 174.900 -0.100 0.000 1.212 49 G CA -0.857 44.169 45.100 -0.124 0.000 0.812 49 G HN 0.777 nan 8.290 nan 0.000 0.547 50 I N 1.595 122.126 120.570 -0.065 0.000 2.648 50 I HA 0.331 4.508 4.170 0.012 0.000 0.284 50 I C 1.556 177.653 176.117 -0.033 0.000 1.153 50 I CA 1.802 63.075 61.300 -0.045 0.000 1.426 50 I CB 0.971 38.950 38.000 -0.034 0.000 1.381 50 I HN 1.164 nan 8.210 nan 0.000 0.571 51 G N 3.658 112.446 108.800 -0.020 0.000 2.225 51 G HA2 -0.095 3.872 3.960 0.012 0.000 0.254 51 G HA3 -0.095 3.872 3.960 0.012 0.000 0.254 51 G C 0.602 175.509 174.900 0.012 0.000 0.988 51 G CA -0.073 45.026 45.100 -0.002 0.000 0.625 51 G HN 1.550 nan 8.290 nan 0.000 0.527 52 G N -1.008 107.781 108.800 -0.018 0.000 2.408 52 G HA2 0.261 4.228 3.960 0.012 0.000 0.204 52 G HA3 0.261 4.228 3.960 0.012 0.000 0.204 52 G C -0.157 174.708 174.900 -0.059 0.000 1.186 52 G CA -0.085 45.014 45.100 -0.003 0.000 1.139 52 G HN 1.105 nan 8.290 nan 0.000 0.563 53 F N 0.509 120.458 119.950 -0.000 0.000 2.382 53 F HA 0.602 5.137 4.527 0.013 0.000 0.331 53 F C 0.916 176.716 175.800 -0.000 0.000 1.121 53 F CA -0.147 57.854 58.000 0.001 0.000 1.183 53 F CB 1.851 40.853 39.000 0.003 0.000 1.207 53 F HN 0.309 nan 8.300 nan 0.000 0.555 54 V N 1.309 121.329 119.914 0.176 0.000 2.638 54 V HA 0.584 4.711 4.120 0.012 0.000 0.306 54 V C -0.217 175.951 176.094 0.123 0.000 1.052 54 V CA -1.419 60.947 62.300 0.111 0.000 0.885 54 V CB 1.090 32.940 31.823 0.045 0.000 0.999 54 V HN 0.711 nan 8.190 nan 0.000 0.424 55 K N 2.903 123.355 120.400 0.087 0.000 2.297 55 K HA 0.762 5.089 4.320 0.012 0.000 0.286 55 K C -0.358 176.259 176.600 0.028 0.000 1.053 55 K CA 0.060 56.385 56.287 0.064 0.000 0.940 55 K CB 1.232 33.759 32.500 0.045 0.000 1.019 55 K HN 1.428 nan 8.250 nan 0.000 0.475 56 V N -1.404 118.526 119.914 0.026 0.000 3.141 56 V HA 0.751 4.878 4.120 0.012 0.000 0.312 56 V C -0.595 175.478 176.094 -0.035 0.000 1.157 56 V CA -1.486 60.809 62.300 -0.008 0.000 1.041 56 V CB 2.110 33.942 31.823 0.016 0.000 1.071 56 V HN 0.811 nan 8.190 nan 0.000 0.441 57 R N 1.435 121.876 120.500 -0.099 0.000 2.343 57 R HA 0.488 4.835 4.340 0.012 0.000 0.320 57 R C -0.804 175.453 176.300 -0.071 0.000 0.956 57 R CA -0.456 55.529 56.100 -0.192 0.000 0.836 57 R CB 1.980 31.873 30.300 -0.678 0.000 1.151 57 R HN 0.902 nan 8.270 nan 0.000 0.450 58 Q N 3.537 123.324 119.800 -0.023 0.000 2.322 58 Q HA 0.179 4.526 4.340 0.012 0.000 0.256 58 Q C -1.381 174.580 176.000 -0.065 0.000 0.960 58 Q CA -0.322 55.493 55.803 0.020 0.000 0.934 58 Q CB 0.612 29.379 28.738 0.047 0.000 1.200 58 Q HN 0.501 nan 8.270 nan 0.000 0.435 59 Y N 2.584 122.944 120.300 0.099 0.000 2.335 59 Y HA 0.322 4.879 4.550 0.011 0.000 0.338 59 Y C -0.166 175.776 175.900 0.069 0.000 0.977 59 Y CA -0.840 57.323 58.100 0.104 0.000 1.114 59 Y CB 1.440 39.949 38.460 0.081 0.000 1.182 59 Y HN 0.577 nan 8.280 nan 0.000 0.463 60 D N 2.890 123.404 120.400 0.190 0.000 2.229 60 D HA 0.150 4.797 4.640 0.012 0.000 0.249 60 D C -0.246 176.120 176.300 0.110 0.000 1.027 60 D CA -0.212 53.859 54.000 0.119 0.000 0.923 60 D CB 1.270 42.116 40.800 0.078 0.000 1.174 60 D HN 0.501 nan 8.370 nan 0.000 0.443 61 Q N 0.247 120.093 119.800 0.077 0.000 2.451 61 Q HA -0.171 4.176 4.340 0.012 0.000 0.305 61 Q C -0.536 175.501 176.000 0.061 0.000 1.345 61 Q CA 0.632 56.471 55.803 0.060 0.000 0.854 61 Q CB -1.198 27.572 28.738 0.052 0.000 1.162 61 Q HN 0.408 nan 8.270 nan 0.000 0.440 62 I N 1.567 122.175 120.570 0.062 0.000 2.342 62 I HA 0.271 4.448 4.170 0.012 0.000 0.291 62 I C -1.842 174.290 176.117 0.026 0.000 1.010 62 I CA -2.501 58.825 61.300 0.043 0.000 1.308 62 I CB 0.783 38.805 38.000 0.036 0.000 1.400 62 I HN -0.108 nan 8.210 nan 0.000 0.488 63 P HA 0.426 nan 4.420 nan 0.000 0.276 63 P C -0.534 176.771 177.300 0.007 0.000 1.230 63 P CA -0.203 62.905 63.100 0.014 0.000 0.776 63 P CB 1.194 32.901 31.700 0.011 0.000 0.888 64 I N 0.675 121.253 120.570 0.012 0.000 2.680 64 I HA 0.330 4.507 4.170 0.012 0.000 0.291 64 I C -1.234 174.894 176.117 0.020 0.000 1.244 64 I CA -0.823 60.483 61.300 0.010 0.000 1.042 64 I CB 2.168 40.172 38.000 0.007 0.000 1.277 64 I HN 0.184 nan 8.210 nan 0.000 0.423 65 E N 7.412 127.623 120.200 0.019 0.000 2.133 65 E HA 0.533 4.890 4.350 0.012 0.000 0.274 65 E C -1.370 175.253 176.600 0.039 0.000 0.930 65 E CA -0.679 55.739 56.400 0.031 0.000 0.770 65 E CB 1.477 31.188 29.700 0.019 0.000 1.104 65 E HN 0.546 nan 8.360 nan 0.000 0.403 66 I N 4.548 125.157 120.570 0.065 0.000 2.405 66 I HA 0.169 4.346 4.170 0.012 0.000 0.280 66 I C -0.139 176.037 176.117 0.098 0.000 1.027 66 I CA -0.579 60.756 61.300 0.059 0.000 1.161 66 I CB 1.318 39.341 38.000 0.038 0.000 1.300 66 I HN 0.740 nan 8.210 nan 0.000 0.463 67 C N 5.538 124.885 119.300 0.077 0.000 4.365 67 C HA -0.182 4.285 4.460 0.012 0.000 0.299 67 C C 1.608 176.698 174.990 0.167 0.000 1.409 67 C CA 0.786 59.864 59.018 0.100 0.000 2.007 67 C CB -2.188 25.602 27.740 0.083 0.000 1.264 67 C HN 1.304 nan 8.230 nan 0.000 0.777 68 G N -0.838 108.023 108.800 0.102 0.000 2.176 68 G HA2 -0.212 3.755 3.960 0.012 0.000 0.253 68 G HA3 -0.212 3.755 3.960 0.012 0.000 0.253 68 G C -0.114 174.756 174.900 -0.051 0.000 0.979 68 G CA 0.568 45.684 45.100 0.026 0.000 0.641 68 G HN 0.957 nan 8.290 nan 0.000 0.530 69 H N 0.847 119.918 119.070 0.003 0.000 2.459 69 H HA 0.378 4.942 4.556 0.012 0.000 0.332 69 H C -0.029 175.301 175.328 0.003 0.000 1.094 69 H CA -0.489 55.561 56.048 0.003 0.000 1.224 69 H CB 1.153 30.918 29.762 0.004 0.000 1.449 69 H HN 0.219 nan 8.280 nan 0.000 0.484 70 K N 1.928 122.376 120.400 0.082 0.000 2.201 70 K HA 0.604 4.931 4.320 0.012 0.000 0.278 70 K C -0.523 176.110 176.600 0.055 0.000 1.027 70 K CA -0.556 55.761 56.287 0.049 0.000 0.909 70 K CB 1.608 34.119 32.500 0.019 0.000 1.062 70 K HN 0.540 nan 8.250 nan 0.000 0.465 71 A N 3.393 126.238 122.820 0.043 0.000 2.454 71 A HA 0.755 5.082 4.320 0.012 0.000 0.302 71 A C -0.954 176.647 177.584 0.028 0.000 1.079 71 A CA -0.882 51.176 52.037 0.036 0.000 0.731 71 A CB 0.920 19.941 19.000 0.034 0.000 1.299 71 A HN 0.714 nan 8.150 nan 0.000 0.413 72 I N 1.417 122.003 120.570 0.027 0.000 2.503 72 I HA 0.617 4.794 4.170 0.012 0.000 0.282 72 I C 0.401 176.537 176.117 0.031 0.000 1.059 72 I CA -0.083 61.233 61.300 0.028 0.000 1.081 72 I CB 1.860 39.876 38.000 0.026 0.000 1.210 72 I HN 0.931 nan 8.210 nan 0.000 0.450 73 G N 3.180 112.002 108.800 0.036 0.000 2.570 73 G HA2 0.418 4.385 3.960 0.012 0.000 0.310 73 G HA3 0.418 4.385 3.960 0.012 0.000 0.310 73 G C -1.266 173.666 174.900 0.053 0.000 1.266 73 G CA -0.403 44.721 45.100 0.040 0.000 0.825 73 G HN 0.238 nan 8.290 nan 0.000 0.483 74 T N 0.473 115.059 114.554 0.054 0.000 2.817 74 T HA 0.523 4.880 4.350 0.012 0.000 0.293 74 T C -0.386 174.357 174.700 0.072 0.000 0.964 74 T CA 0.008 62.152 62.100 0.072 0.000 1.085 74 T CB 1.304 70.209 68.868 0.061 0.000 0.921 74 T HN 0.473 nan 8.240 nan 0.000 0.502 75 V N 5.462 125.439 119.914 0.105 0.000 2.443 75 V HA 0.394 4.521 4.120 0.012 0.000 0.293 75 V C -0.182 175.996 176.094 0.140 0.000 1.021 75 V CA -0.864 61.491 62.300 0.091 0.000 0.848 75 V CB 1.422 33.279 31.823 0.057 0.000 0.998 75 V HN 0.728 nan 8.190 nan 0.000 0.424 76 L N 5.281 126.558 121.223 0.091 0.000 2.312 76 L HA 0.675 5.022 4.340 0.012 0.000 0.281 76 L C -0.524 176.386 176.870 0.066 0.000 1.070 76 L CA -0.669 54.224 54.840 0.088 0.000 0.805 76 L CB 1.641 43.730 42.059 0.050 0.000 1.174 76 L HN 0.326 nan 8.230 nan 0.000 0.434 77 V N 2.043 122.000 119.914 0.072 0.000 2.487 77 V HA 0.936 5.063 4.120 0.012 0.000 0.298 77 V C 0.300 176.379 176.094 -0.025 0.000 1.028 77 V CA -0.234 62.079 62.300 0.021 0.000 0.860 77 V CB 1.478 33.324 31.823 0.037 0.000 0.991 77 V HN 1.018 nan 8.190 nan 0.000 0.427 78 G N 5.093 113.875 108.800 -0.030 0.000 2.340 78 G HA2 0.433 4.400 3.960 0.012 0.000 0.299 78 G HA3 0.433 4.400 3.960 0.012 0.000 0.299 78 G C -3.129 171.757 174.900 -0.023 0.000 1.291 78 G CA -0.495 44.585 45.100 -0.034 0.000 0.841 78 G HN 0.380 nan 8.290 nan 0.000 0.500 79 P HA 0.177 nan 4.420 nan 0.000 0.237 79 P C 0.457 177.754 177.300 -0.006 0.000 1.723 79 P CA 0.198 63.292 63.100 -0.011 0.000 0.882 79 P CB -0.223 31.474 31.700 -0.006 0.000 1.810 80 T N 1.490 116.039 114.554 -0.008 0.000 2.919 80 T HA 0.177 4.534 4.350 0.012 0.000 0.302 80 T C -1.332 173.363 174.700 -0.009 0.000 1.031 80 T CA -1.256 60.839 62.100 -0.008 0.000 1.127 80 T CB 0.350 69.212 68.868 -0.010 0.000 0.952 80 T HN 0.011 nan 8.240 nan 0.000 0.540 81 P HA 0.225 nan 4.420 nan 0.000 0.230 81 P C 0.175 177.470 177.300 -0.009 0.000 1.158 81 P CA 0.899 63.995 63.100 -0.008 0.000 0.769 81 P CB 0.042 31.738 31.700 -0.007 0.000 0.807 82 T N -1.448 113.100 114.554 -0.011 0.000 3.012 82 T HA 0.339 4.696 4.350 0.012 0.000 0.330 82 T C -0.636 174.057 174.700 -0.012 0.000 1.321 82 T CA -0.765 61.329 62.100 -0.011 0.000 1.067 82 T CB 0.643 69.504 68.868 -0.011 0.000 1.235 82 T HN -0.346 nan 8.240 nan 0.000 0.479 83 N N 2.262 120.955 118.700 -0.012 0.000 2.468 83 N HA 0.448 5.195 4.740 0.012 0.000 0.265 83 N C 0.035 175.538 175.510 -0.011 0.000 1.199 83 N CA 0.077 53.120 53.050 -0.012 0.000 0.928 83 N CB 0.486 38.966 38.487 -0.012 0.000 1.059 83 N HN 0.819 nan 8.380 nan 0.000 0.467 84 I N -1.104 119.459 120.570 -0.011 0.000 2.582 84 I HA 0.505 4.682 4.170 0.012 0.000 0.292 84 I C -0.866 175.246 176.117 -0.009 0.000 1.066 84 I CA -0.999 60.294 61.300 -0.011 0.000 1.053 84 I CB 1.892 39.884 38.000 -0.014 0.000 1.241 84 I HN 0.048 nan 8.210 nan 0.000 0.421 85 I N 4.937 125.501 120.570 -0.009 0.000 2.312 85 I HA 0.479 4.656 4.170 0.012 0.000 0.290 85 I C 0.899 177.010 176.117 -0.010 0.000 1.008 85 I CA 0.079 61.375 61.300 -0.007 0.000 1.226 85 I CB 0.668 38.663 38.000 -0.008 0.000 1.371 85 I HN 0.904 nan 8.210 nan 0.000 0.468 86 G N 5.707 114.503 108.800 -0.007 0.000 2.557 86 G HA2 0.391 4.358 3.960 0.012 0.000 0.302 86 G HA3 0.391 4.358 3.960 0.012 0.000 0.302 86 G C 0.872 175.768 174.900 -0.007 0.000 1.311 86 G CA -0.516 44.579 45.100 -0.008 0.000 1.030 86 G HN 0.574 nan 8.290 nan 0.000 0.509 87 R N 0.153 120.649 120.500 -0.007 0.000 2.120 87 R HA -0.136 4.211 4.340 0.012 0.000 0.234 87 R C 2.441 178.741 176.300 -0.001 0.000 1.123 87 R CA 1.387 57.484 56.100 -0.006 0.000 0.975 87 R CB -0.246 30.050 30.300 -0.006 0.000 0.866 87 R HN 0.714 nan 8.270 nan 0.000 0.446 88 N N 1.370 120.071 118.700 0.003 0.000 2.184 88 N HA -0.221 4.526 4.740 0.012 0.000 0.190 88 N C 1.465 176.980 175.510 0.010 0.000 1.011 88 N CA 1.642 54.697 53.050 0.008 0.000 0.867 88 N CB -0.247 38.248 38.487 0.013 0.000 0.993 88 N HN 0.323 nan 8.380 nan 0.000 0.433 89 L N -0.510 120.718 121.223 0.007 0.000 2.500 89 L HA 0.236 4.583 4.340 0.012 0.000 0.219 89 L C 2.413 179.283 176.870 -0.000 0.000 1.057 89 L CA -0.041 54.804 54.840 0.008 0.000 0.854 89 L CB -0.073 41.992 42.059 0.010 0.000 1.078 89 L HN -0.012 nan 8.230 nan 0.000 0.480 90 L N 0.330 121.548 121.223 -0.008 0.000 2.079 90 L HA -0.199 4.148 4.340 0.012 0.000 0.210 90 L C 2.742 179.601 176.870 -0.018 0.000 1.081 90 L CA 2.015 56.844 54.840 -0.019 0.000 0.752 90 L CB -0.902 41.145 42.059 -0.020 0.000 0.896 90 L HN 0.443 nan 8.230 nan 0.000 0.433 91 T N -3.753 110.796 114.554 -0.008 0.000 2.867 91 T HA -0.192 4.165 4.350 0.012 0.000 0.268 91 T C 1.751 176.452 174.700 0.002 0.000 1.057 91 T CA 0.765 62.863 62.100 -0.004 0.000 1.136 91 T CB -0.229 68.639 68.868 0.001 0.000 0.874 91 T HN 0.369 nan 8.240 nan 0.000 0.466 92 Q N 0.905 120.709 119.800 0.007 0.000 2.224 92 Q HA 0.090 4.437 4.340 0.012 0.000 0.203 92 Q C 2.214 178.231 176.000 0.028 0.000 0.970 92 Q CA 1.187 57.001 55.803 0.019 0.000 0.865 92 Q CB -0.352 28.399 28.738 0.023 0.000 0.922 92 Q HN 0.839 nan 8.270 nan 0.000 0.445 93 I N -4.290 116.286 120.570 0.010 0.000 3.904 93 I HA 0.391 4.568 4.170 0.012 0.000 0.333 93 I C 0.672 176.759 176.117 -0.051 0.000 1.361 93 I CA 0.306 61.605 61.300 -0.001 0.000 1.116 93 I CB 0.103 38.068 38.000 -0.059 0.000 1.028 93 I HN 0.086 nan 8.210 nan 0.000 0.398 94 G N 1.721 110.507 108.800 -0.023 0.000 2.225 94 G HA2 -0.299 3.668 3.960 0.012 0.000 0.264 94 G HA3 -0.299 3.668 3.960 0.012 0.000 0.264 94 G C 0.060 174.931 174.900 -0.048 0.000 1.060 94 G CA 0.119 45.206 45.100 -0.022 0.000 0.833 94 G HN 0.603 nan 8.290 nan 0.000 0.498 95 C N 1.861 121.129 119.300 -0.053 0.000 2.347 95 C HA 0.884 5.351 4.460 0.012 0.000 0.353 95 C C 1.058 176.031 174.990 -0.030 0.000 1.273 95 C CA 0.615 59.600 59.018 -0.056 0.000 1.861 95 C CB -0.137 27.566 27.740 -0.063 0.000 2.420 95 C HN 1.065 nan 8.230 nan 0.000 0.542 96 T N 4.299 118.839 114.554 -0.023 0.000 2.916 96 T HA 0.641 4.998 4.350 0.012 0.000 0.292 96 T C -0.805 173.897 174.700 0.004 0.000 1.064 96 T CA -0.793 61.302 62.100 -0.008 0.000 1.011 96 T CB 1.051 69.914 68.868 -0.009 0.000 1.152 96 T HN 0.594 nan 8.240 nan 0.000 0.510 97 L N 1.974 123.211 121.223 0.024 0.000 2.307 97 L HA 0.550 4.897 4.340 0.012 0.000 0.282 97 L C 0.010 176.929 176.870 0.081 0.000 1.051 97 L CA -0.794 54.082 54.840 0.061 0.000 0.804 97 L CB 0.952 43.064 42.059 0.089 0.000 1.197 97 L HN 0.688 nan 8.230 nan 0.000 0.431 98 N N 3.978 122.745 118.700 0.111 0.000 2.397 98 N HA 0.560 5.307 4.740 0.012 0.000 0.291 98 N C -1.261 174.365 175.510 0.193 0.000 1.065 98 N CA -0.339 52.754 53.050 0.072 0.000 0.884 98 N CB 2.613 41.111 38.487 0.019 0.000 1.551 98 N HN 0.371 nan 8.380 nan 0.000 0.487 99 F N 0.000 119.937 119.950 -0.022 0.000 2.286 99 F HA 0.000 4.536 4.527 0.015 0.000 0.279 99 F CA 0.000 57.988 58.000 -0.020 0.000 1.383 99 F CB 0.000 38.981 39.000 -0.031 0.000 1.145 99 F HN 0.000 nan 8.300 nan 0.000 0.574