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 2f3k_1_B DATA FIRST_RESID 1 DATA SEQUENCE PQITLWKRPL VTIRIGGQLK EALLDTGADD TVLEEMNLPG KWKPKMIGGI DATA SEQUENCE GGFIKVRQYD QIPIEICGHK AIGTVLVGPT PVNIIGRNLL 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 0.000 177.303 177.300 0.005 0.000 1.155 1 P CA 0.000 63.113 63.100 0.021 0.000 0.800 1 P CB 0.000 31.716 31.700 0.026 0.000 0.726 2 Q N 0.593 120.401 119.800 0.012 0.000 2.312 2 Q HA 0.718 5.068 4.340 0.018 0.000 0.263 2 Q C -1.216 174.792 176.000 0.014 0.000 0.995 2 Q CA -0.750 55.058 55.803 0.009 0.000 0.853 2 Q CB 1.361 30.108 28.738 0.015 0.000 1.300 2 Q HN 0.417 nan 8.270 nan 0.000 0.448 3 I N 3.653 124.226 120.570 0.005 0.000 2.410 3 I HA 0.262 4.442 4.170 0.018 0.000 0.286 3 I C 0.386 176.502 176.117 -0.001 0.000 1.009 3 I CA -0.704 60.602 61.300 0.010 0.000 1.111 3 I CB 1.921 39.922 38.000 0.002 0.000 1.262 3 I HN 0.731 nan 8.210 nan 0.000 0.443 4 T N 3.460 118.023 114.554 0.016 0.000 2.754 4 T HA 0.462 4.823 4.350 0.018 0.000 0.286 4 T C 0.470 175.137 174.700 -0.056 0.000 0.997 4 T CA -0.465 61.611 62.100 -0.040 0.000 0.982 4 T CB 1.202 70.073 68.868 0.005 0.000 1.027 4 T HN 0.497 nan 8.240 nan 0.000 0.529 5 L N -0.595 120.519 121.223 -0.182 0.000 3.014 5 L HA 0.329 4.679 4.340 0.018 0.000 0.263 5 L C 1.345 178.159 176.870 -0.093 0.000 1.207 5 L CA -0.583 54.178 54.840 -0.131 0.000 1.017 5 L CB -0.159 41.798 42.059 -0.170 0.000 1.360 5 L HN 0.772 nan 8.230 nan 0.000 0.560 6 W N 1.054 122.346 121.300 -0.012 0.000 2.325 6 W HA -0.139 4.532 4.660 0.017 0.000 0.299 6 W C 1.335 177.847 176.519 -0.012 0.000 1.215 6 W CA 0.722 58.060 57.345 -0.012 0.000 1.244 6 W CB 0.233 29.688 29.460 -0.008 0.000 1.140 6 W HN -0.033 nan 8.180 nan 0.000 0.523 7 K N -0.151 120.384 120.400 0.226 0.000 2.395 7 K HA 0.363 4.694 4.320 0.018 0.000 0.245 7 K C -0.373 176.268 176.600 0.068 0.000 1.017 7 K CA -1.179 55.182 56.287 0.124 0.000 0.852 7 K CB 1.159 33.722 32.500 0.105 0.000 1.311 7 K HN -0.239 nan 8.250 nan 0.000 0.452 8 R N 2.150 122.676 120.500 0.043 0.000 2.502 8 R HA 0.026 4.376 4.340 0.018 0.000 0.292 8 R C -1.876 174.436 176.300 0.020 0.000 0.998 8 R CA -0.925 55.187 56.100 0.021 0.000 1.056 8 R CB -0.132 30.176 30.300 0.014 0.000 0.939 8 R HN 0.217 nan 8.270 nan 0.000 0.411 9 P HA 0.049 nan 4.420 nan 0.000 0.244 9 P C -0.740 176.562 177.300 0.004 0.000 1.769 9 P CA 0.202 63.306 63.100 0.007 0.000 1.102 9 P CB 0.130 31.827 31.700 -0.005 0.000 1.937 10 L N 3.130 124.358 121.223 0.009 0.000 2.312 10 L HA 0.499 4.850 4.340 0.018 0.000 0.281 10 L C 0.905 177.780 176.870 0.008 0.000 1.070 10 L CA -0.735 54.109 54.840 0.006 0.000 0.805 10 L CB 1.507 43.571 42.059 0.008 0.000 1.174 10 L HN 0.124 nan 8.230 nan 0.000 0.434 11 V N -0.753 119.164 119.914 0.006 0.000 3.160 11 V HA 0.601 4.732 4.120 0.018 0.000 0.310 11 V C -0.165 175.934 176.094 0.008 0.000 1.181 11 V CA -0.699 61.606 62.300 0.009 0.000 1.047 11 V CB 1.957 33.785 31.823 0.008 0.000 1.068 11 V HN 0.619 nan 8.190 nan 0.000 0.441 12 T N 3.737 118.298 114.554 0.012 0.000 2.817 12 T HA 0.674 5.035 4.350 0.018 0.000 0.293 12 T C 0.013 174.721 174.700 0.013 0.000 0.964 12 T CA 0.154 62.260 62.100 0.011 0.000 1.085 12 T CB 0.398 69.273 68.868 0.012 0.000 0.921 12 T HN 0.928 nan 8.240 nan 0.000 0.502 13 I N 0.284 120.859 120.570 0.007 0.000 2.910 13 I HA 0.801 4.982 4.170 0.018 0.000 0.310 13 I C -0.369 175.749 176.117 0.002 0.000 1.043 13 I CA -1.491 59.813 61.300 0.008 0.000 1.053 13 I CB 2.110 40.112 38.000 0.003 0.000 1.242 13 I HN 0.382 nan 8.210 nan 0.000 0.452 14 R N 4.112 124.613 120.500 0.003 0.000 2.513 14 R HA 0.776 5.127 4.340 0.018 0.000 0.301 14 R C -1.774 174.520 176.300 -0.009 0.000 0.968 14 R CA -0.655 55.442 56.100 -0.004 0.000 0.872 14 R CB 1.946 32.246 30.300 -0.001 0.000 1.177 14 R HN 0.912 nan 8.270 nan 0.000 0.444 15 I N 3.915 124.474 120.570 -0.019 0.000 2.752 15 I HA 0.483 4.664 4.170 0.018 0.000 0.295 15 I C 0.624 176.718 176.117 -0.038 0.000 1.219 15 I CA 0.216 61.498 61.300 -0.029 0.000 1.030 15 I CB 1.930 39.906 38.000 -0.040 0.000 1.259 15 I HN 0.862 nan 8.210 nan 0.000 0.423 16 G N 4.930 113.706 108.800 -0.041 0.000 2.692 16 G HA2 -0.273 3.697 3.960 0.018 0.000 0.339 16 G HA3 -0.273 3.697 3.960 0.018 0.000 0.339 16 G C 0.479 175.364 174.900 -0.025 0.000 1.226 16 G CA 0.369 45.447 45.100 -0.037 0.000 0.979 16 G HN 1.600 nan 8.290 nan 0.000 0.549 17 G N -0.706 108.079 108.800 -0.025 0.000 3.712 17 G HA2 0.643 4.613 3.960 0.018 0.000 0.327 17 G HA3 0.643 4.613 3.960 0.018 0.000 0.327 17 G C -0.494 174.395 174.900 -0.019 0.000 1.566 17 G CA 0.994 46.083 45.100 -0.018 0.000 0.953 17 G HN 0.959 nan 8.290 nan 0.000 0.488 18 Q N 2.083 121.872 119.800 -0.019 0.000 2.997 18 Q HA 0.079 4.430 4.340 0.018 0.000 0.205 18 Q C -1.056 174.934 176.000 -0.017 0.000 0.797 18 Q CA -0.500 55.291 55.803 -0.020 0.000 1.218 18 Q CB 0.535 29.256 28.738 -0.029 0.000 1.630 18 Q HN 0.453 nan 8.270 nan 0.000 0.582 19 L N 3.165 124.380 121.223 -0.012 0.000 2.426 19 L HA 0.427 4.777 4.340 0.018 0.000 0.271 19 L C -0.003 176.861 176.870 -0.010 0.000 1.169 19 L CA 0.424 55.258 54.840 -0.009 0.000 0.836 19 L CB 0.608 42.664 42.059 -0.005 0.000 1.112 19 L HN 0.504 nan 8.230 nan 0.000 0.465 20 K N 1.941 122.335 120.400 -0.009 0.000 2.509 20 K HA 0.401 4.732 4.320 0.018 0.000 0.266 20 K C -1.215 175.382 176.600 -0.006 0.000 0.987 20 K CA -0.898 55.383 56.287 -0.010 0.000 0.868 20 K CB 2.435 34.926 32.500 -0.016 0.000 1.421 20 K HN 0.427 nan 8.250 nan 0.000 0.444 21 E N 0.808 121.004 120.200 -0.006 0.000 2.249 21 E HA 0.566 4.927 4.350 0.018 0.000 0.280 21 E C -1.475 175.122 176.600 -0.005 0.000 1.016 21 E CA -0.548 55.850 56.400 -0.003 0.000 0.830 21 E CB 1.260 30.959 29.700 -0.002 0.000 1.081 21 E HN 0.609 nan 8.360 nan 0.000 0.395 22 A N 3.772 126.590 122.820 -0.003 0.000 2.587 22 A HA 0.491 4.821 4.320 0.018 0.000 0.293 22 A C -1.827 175.755 177.584 -0.005 0.000 1.087 22 A CA -0.783 51.250 52.037 -0.005 0.000 0.692 22 A CB 1.310 20.306 19.000 -0.006 0.000 1.291 22 A HN 0.556 nan 8.150 nan 0.000 0.407 23 L N 1.594 122.813 121.223 -0.007 0.000 2.264 23 L HA 0.534 4.885 4.340 0.018 0.000 0.289 23 L C -0.714 176.150 176.870 -0.011 0.000 1.044 23 L CA -0.235 54.600 54.840 -0.008 0.000 0.807 23 L CB 0.603 42.656 42.059 -0.010 0.000 1.192 23 L HN 0.579 nan 8.230 nan 0.000 0.425 24 L N 5.117 126.333 121.223 -0.012 0.000 2.385 24 L HA 0.264 4.615 4.340 0.018 0.000 0.281 24 L C -0.447 176.413 176.870 -0.017 0.000 1.106 24 L CA 0.012 54.842 54.840 -0.016 0.000 0.856 24 L CB 0.261 42.308 42.059 -0.019 0.000 1.186 24 L HN 0.593 nan 8.230 nan 0.000 0.453 25 D N 1.866 122.255 120.400 -0.017 0.000 2.440 25 D HA 0.109 4.760 4.640 0.018 0.000 0.252 25 D C 1.098 177.388 176.300 -0.018 0.000 1.180 25 D CA -0.410 53.579 54.000 -0.019 0.000 0.894 25 D CB 1.484 42.273 40.800 -0.019 0.000 1.111 25 D HN 0.554 nan 8.370 nan 0.000 0.544 26 T N -0.256 114.287 114.554 -0.018 0.000 3.072 26 T HA 0.056 4.416 4.350 0.018 0.000 0.266 26 T C 1.668 176.359 174.700 -0.014 0.000 1.127 26 T CA 0.649 62.741 62.100 -0.014 0.000 1.107 26 T CB 0.126 68.988 68.868 -0.011 0.000 0.910 26 T HN 0.295 nan 8.240 nan 0.000 0.513 27 G N 0.648 109.436 108.800 -0.020 0.000 2.880 27 G HA2 0.485 4.455 3.960 0.018 0.000 0.209 27 G HA3 0.485 4.455 3.960 0.018 0.000 0.209 27 G C 0.504 175.390 174.900 -0.023 0.000 1.157 27 G CA 0.038 45.124 45.100 -0.023 0.000 0.779 27 G HN 0.797 nan 8.290 nan 0.000 0.539 28 A N 0.596 123.404 122.820 -0.021 0.000 2.260 28 A HA 0.522 4.853 4.320 0.018 0.000 0.308 28 A C 0.687 178.263 177.584 -0.012 0.000 1.254 28 A CA -0.446 51.578 52.037 -0.021 0.000 0.874 28 A CB 0.771 19.759 19.000 -0.020 0.000 1.153 28 A HN 0.043 nan 8.150 nan 0.000 0.527 29 D N 0.969 121.362 120.400 -0.011 0.000 2.144 29 D HA -0.052 4.599 4.640 0.018 0.000 0.199 29 D C 0.078 176.380 176.300 0.004 0.000 0.984 29 D CA 1.593 55.592 54.000 -0.001 0.000 0.834 29 D CB 0.215 41.016 40.800 0.002 0.000 0.955 29 D HN 0.615 nan 8.370 nan 0.000 0.465 30 D N -0.767 119.635 120.400 0.002 0.000 2.414 30 D HA 0.295 4.945 4.640 0.018 0.000 0.241 30 D C -0.366 175.939 176.300 0.007 0.000 1.008 30 D CA -0.327 53.679 54.000 0.011 0.000 1.001 30 D CB 1.512 42.322 40.800 0.017 0.000 1.277 30 D HN -0.261 nan 8.370 nan 0.000 0.538 31 T N 0.488 115.051 114.554 0.015 0.000 2.767 31 T HA 0.470 4.830 4.350 0.018 0.000 0.284 31 T C -0.281 174.429 174.700 0.015 0.000 0.973 31 T CA -0.506 61.601 62.100 0.012 0.000 0.996 31 T CB 0.961 69.838 68.868 0.015 0.000 0.927 31 T HN 0.028 nan 8.240 nan 0.000 0.456 32 V N 5.453 125.370 119.914 0.005 0.000 2.483 32 V HA 0.491 4.622 4.120 0.018 0.000 0.297 32 V C -0.365 175.726 176.094 -0.004 0.000 1.027 32 V CA -0.860 61.443 62.300 0.004 0.000 0.855 32 V CB 1.465 33.285 31.823 -0.004 0.000 0.995 32 V HN 0.732 nan 8.190 nan 0.000 0.424 33 L N 3.704 124.923 121.223 -0.006 0.000 2.331 33 L HA 0.571 4.922 4.340 0.018 0.000 0.275 33 L C 0.727 177.582 176.870 -0.024 0.000 1.022 33 L CA -0.737 54.092 54.840 -0.019 0.000 0.812 33 L CB 1.916 43.956 42.059 -0.031 0.000 1.257 33 L HN 0.845 nan 8.230 nan 0.000 0.435 34 E N 0.912 121.096 120.200 -0.027 0.000 2.458 34 E HA -0.093 4.267 4.350 0.018 0.000 0.264 34 E C -0.348 176.229 176.600 -0.039 0.000 1.097 34 E CA -0.579 55.804 56.400 -0.029 0.000 0.973 34 E CB 0.562 30.246 29.700 -0.026 0.000 0.963 34 E HN 0.439 nan 8.360 nan 0.000 0.451 35 E N 2.559 122.736 120.200 -0.039 0.000 2.652 35 E HA -0.023 4.338 4.350 0.018 0.000 0.255 35 E C -0.573 175.994 176.600 -0.056 0.000 0.952 35 E CA 0.817 57.187 56.400 -0.049 0.000 0.947 35 E CB 0.048 29.722 29.700 -0.043 0.000 0.912 35 E HN 0.529 nan 8.360 nan 0.000 0.489 36 M N 2.309 121.864 119.600 -0.075 0.000 2.465 36 M HA 0.364 4.854 4.480 0.018 0.000 0.284 36 M C -0.897 175.339 176.300 -0.107 0.000 1.212 36 M CA -0.675 54.574 55.300 -0.084 0.000 0.910 36 M CB 1.730 34.273 32.600 -0.095 0.000 1.725 36 M HN 0.277 nan 8.290 nan 0.000 0.477 37 N N 2.681 121.330 118.700 -0.085 0.000 3.188 37 N HA 0.354 5.104 4.740 0.018 0.000 0.279 37 N C -1.250 174.205 175.510 -0.092 0.000 1.213 37 N CA -0.311 52.699 53.050 -0.068 0.000 1.138 37 N CB 0.389 38.858 38.487 -0.029 0.000 1.417 37 N HN 0.647 nan 8.380 nan 0.000 0.526 38 L N 2.774 123.871 121.223 -0.210 0.000 2.456 38 L HA 0.264 4.614 4.340 0.018 0.000 0.272 38 L C -1.535 175.282 176.870 -0.089 0.000 1.189 38 L CA -1.413 53.249 54.840 -0.296 0.000 0.846 38 L CB 0.288 41.872 42.059 -0.791 0.000 1.111 38 L HN 0.320 nan 8.230 nan 0.000 0.475 39 P HA 0.368 nan 4.420 nan 0.000 0.274 39 P C -0.005 177.423 177.300 0.213 0.000 1.237 39 P CA 0.118 63.278 63.100 0.099 0.000 0.793 39 P CB 1.291 33.024 31.700 0.054 0.000 0.977 40 G N -1.254 107.696 108.800 0.250 0.000 2.566 40 G HA2 0.306 4.277 3.960 0.018 0.000 0.599 40 G HA3 0.306 4.277 3.960 0.018 0.000 0.599 40 G C -0.475 174.618 174.900 0.322 0.000 1.292 40 G CA -0.269 44.980 45.100 0.248 0.000 0.922 40 G HN 0.677 nan 8.290 nan 0.000 0.514 41 K N -0.328 120.182 120.400 0.184 0.000 2.168 41 K HA 0.754 5.085 4.320 0.018 0.000 0.258 41 K C 0.410 177.034 176.600 0.040 0.000 1.010 41 K CA 0.792 57.103 56.287 0.040 0.000 0.929 41 K CB 0.642 33.113 32.500 -0.047 0.000 0.998 41 K HN 2.003 nan 8.250 nan 0.000 0.479 42 W N -2.664 118.483 121.300 -0.255 0.000 3.025 42 W HA 0.706 5.373 4.660 0.013 0.000 0.343 42 W C -0.624 175.745 176.519 -0.250 0.000 1.246 42 W CA -0.613 56.459 57.345 -0.455 0.000 1.178 42 W CB 0.410 29.264 29.460 -1.011 0.000 1.463 42 W HN 0.888 nan 8.180 nan 0.000 0.578 43 K N 1.934 122.370 120.400 0.060 0.000 2.316 43 K HA 0.713 5.043 4.320 0.018 0.000 0.251 43 K C -2.920 173.842 176.600 0.270 0.000 0.934 43 K CA -1.643 54.643 56.287 -0.002 0.000 0.802 43 K CB 1.171 33.659 32.500 -0.021 0.000 1.171 43 K HN 0.333 nan 8.250 nan 0.000 0.426 44 P HA 0.313 nan 4.420 nan 0.000 0.271 44 P C -1.001 176.385 177.300 0.145 0.000 1.218 44 P CA -0.104 63.161 63.100 0.276 0.000 0.780 44 P CB 0.865 32.687 31.700 0.203 0.000 0.901 45 K N 2.130 122.609 120.400 0.131 0.000 2.551 45 K HA 0.568 4.899 4.320 0.018 0.000 0.269 45 K C -1.263 175.402 176.600 0.109 0.000 0.949 45 K CA -0.759 55.589 56.287 0.102 0.000 0.849 45 K CB 1.774 34.331 32.500 0.095 0.000 1.411 45 K HN 0.396 nan 8.250 nan 0.000 0.432 46 M N 3.910 123.588 119.600 0.131 0.000 2.321 46 M HA 0.473 4.964 4.480 0.018 0.000 0.315 46 M C -0.981 175.515 176.300 0.326 0.000 1.052 46 M CA -0.956 54.467 55.300 0.205 0.000 0.936 46 M CB 1.790 34.497 32.600 0.178 0.000 1.639 46 M HN 0.394 nan 8.290 nan 0.000 0.433 47 I N 1.627 122.358 120.570 0.269 0.000 2.545 47 I HA 0.671 4.851 4.170 0.018 0.000 0.292 47 I C -0.421 175.525 176.117 -0.285 0.000 1.040 47 I CA -0.132 61.209 61.300 0.067 0.000 1.068 47 I CB 2.126 40.137 38.000 0.018 0.000 1.251 47 I HN 0.791 nan 8.210 nan 0.000 0.424 48 G N 3.631 112.000 108.800 -0.719 0.000 2.448 48 G HA2 0.765 4.736 3.960 0.018 0.000 0.324 48 G HA3 0.765 4.736 3.960 0.018 0.000 0.324 48 G C -0.487 174.065 174.900 -0.579 0.000 1.203 48 G CA -0.355 43.942 45.100 -1.338 0.000 0.954 48 G HN 0.860 nan 8.290 nan 0.000 0.480 49 G N -0.254 108.290 108.800 -0.427 0.000 2.772 49 G HA2 0.456 4.426 3.960 0.018 0.000 0.284 49 G HA3 0.456 4.426 3.960 0.018 0.000 0.284 49 G C -0.579 174.230 174.900 -0.153 0.000 1.217 49 G CA -0.949 44.017 45.100 -0.223 0.000 0.831 49 G HN 0.668 nan 8.290 nan 0.000 0.523 50 I N 1.845 122.359 120.570 -0.093 0.000 2.741 50 I HA 0.240 4.421 4.170 0.018 0.000 0.288 50 I C 1.615 177.703 176.117 -0.049 0.000 1.192 50 I CA 2.148 63.414 61.300 -0.057 0.000 1.426 50 I CB 0.416 38.392 38.000 -0.041 0.000 1.367 50 I HN 1.244 nan 8.210 nan 0.000 0.563 51 G N 4.011 112.795 108.800 -0.027 0.000 2.217 51 G HA2 -0.080 3.891 3.960 0.018 0.000 0.246 51 G HA3 -0.080 3.891 3.960 0.018 0.000 0.246 51 G C 0.507 175.412 174.900 0.009 0.000 0.990 51 G CA -0.026 45.070 45.100 -0.008 0.000 0.627 51 G HN 1.529 nan 8.290 nan 0.000 0.522 52 G N -1.394 107.399 108.800 -0.012 0.000 2.306 52 G HA2 0.402 4.372 3.960 0.018 0.000 0.262 52 G HA3 0.402 4.372 3.960 0.018 0.000 0.262 52 G C -0.653 174.232 174.900 -0.026 0.000 1.263 52 G CA -0.176 44.964 45.100 0.068 0.000 1.088 52 G HN 1.059 nan 8.290 nan 0.000 0.489 53 F N 0.904 120.857 119.950 0.005 0.000 2.425 53 F HA 0.794 5.331 4.527 0.017 0.000 0.331 53 F C 1.103 176.906 175.800 0.006 0.000 1.085 53 F CA -0.296 57.708 58.000 0.006 0.000 1.028 53 F CB 1.701 40.706 39.000 0.008 0.000 1.177 53 F HN 0.631 nan 8.300 nan 0.000 0.487 54 I N -0.940 119.717 120.570 0.145 0.000 2.892 54 I HA 0.587 4.768 4.170 0.018 0.000 0.306 54 I C -1.225 174.957 176.117 0.108 0.000 1.078 54 I CA -1.204 60.154 61.300 0.098 0.000 1.032 54 I CB 2.184 40.207 38.000 0.037 0.000 1.229 54 I HN 0.387 nan 8.210 nan 0.000 0.435 55 K N 3.412 123.857 120.400 0.075 0.000 2.234 55 K HA 0.597 4.928 4.320 0.018 0.000 0.282 55 K C -0.601 176.020 176.600 0.036 0.000 1.039 55 K CA -0.591 55.735 56.287 0.066 0.000 0.928 55 K CB 1.785 34.317 32.500 0.053 0.000 1.039 55 K HN 0.589 nan 8.250 nan 0.000 0.470 56 V N -0.349 119.589 119.914 0.040 0.000 3.130 56 V HA 0.562 4.692 4.120 0.018 0.000 0.310 56 V C -0.900 175.188 176.094 -0.010 0.000 1.158 56 V CA -1.384 60.919 62.300 0.005 0.000 1.029 56 V CB 1.976 33.815 31.823 0.026 0.000 1.057 56 V HN 0.681 nan 8.190 nan 0.000 0.436 57 R N 1.596 122.038 120.500 -0.096 0.000 2.295 57 R HA 0.477 4.827 4.340 0.018 0.000 0.324 57 R C -0.683 175.601 176.300 -0.028 0.000 0.968 57 R CA -0.440 55.550 56.100 -0.184 0.000 0.837 57 R CB 1.848 31.690 30.300 -0.763 0.000 1.133 57 R HN 0.898 nan 8.270 nan 0.000 0.450 58 Q N 3.676 123.507 119.800 0.051 0.000 2.322 58 Q HA 0.186 4.537 4.340 0.018 0.000 0.256 58 Q C -1.401 174.600 176.000 0.002 0.000 0.960 58 Q CA -0.360 55.487 55.803 0.073 0.000 0.934 58 Q CB 0.641 29.429 28.738 0.084 0.000 1.200 58 Q HN 0.498 nan 8.270 nan 0.000 0.435 59 Y N 2.269 122.642 120.300 0.121 0.000 2.360 59 Y HA 0.336 4.895 4.550 0.015 0.000 0.337 59 Y C -0.178 175.769 175.900 0.078 0.000 1.039 59 Y CA -0.764 57.408 58.100 0.119 0.000 1.109 59 Y CB 1.535 40.046 38.460 0.086 0.000 1.201 59 Y HN 0.581 nan 8.280 nan 0.000 0.458 60 D N 2.309 122.835 120.400 0.209 0.000 2.228 60 D HA 0.173 4.823 4.640 0.018 0.000 0.247 60 D C -0.330 176.038 176.300 0.113 0.000 0.995 60 D CA -0.301 53.777 54.000 0.129 0.000 0.903 60 D CB 1.342 42.194 40.800 0.085 0.000 1.205 60 D HN 0.459 nan 8.370 nan 0.000 0.459 61 Q N 0.315 120.163 119.800 0.080 0.000 2.451 61 Q HA -0.164 4.186 4.340 0.018 0.000 0.305 61 Q C -0.609 175.427 176.000 0.060 0.000 1.345 61 Q CA 0.626 56.465 55.803 0.060 0.000 0.854 61 Q CB -1.059 27.710 28.738 0.052 0.000 1.162 61 Q HN 0.411 nan 8.270 nan 0.000 0.440 62 I N 1.465 122.071 120.570 0.061 0.000 2.325 62 I HA 0.246 4.426 4.170 0.018 0.000 0.291 62 I C -1.879 174.251 176.117 0.023 0.000 1.019 62 I CA -2.488 58.835 61.300 0.038 0.000 1.302 62 I CB 0.802 38.818 38.000 0.026 0.000 1.401 62 I HN -0.124 nan 8.210 nan 0.000 0.485 63 P HA 0.355 nan 4.420 nan 0.000 0.271 63 P C -0.503 176.799 177.300 0.005 0.000 1.226 63 P CA 0.105 63.212 63.100 0.012 0.000 0.765 63 P CB 0.653 32.359 31.700 0.009 0.000 0.835 64 I N 1.718 122.294 120.570 0.010 0.000 2.689 64 I HA 0.373 4.554 4.170 0.018 0.000 0.299 64 I C 0.272 176.400 176.117 0.018 0.000 1.059 64 I CA -0.874 60.431 61.300 0.008 0.000 1.055 64 I CB 2.668 40.672 38.000 0.007 0.000 1.243 64 I HN 0.206 nan 8.210 nan 0.000 0.425 65 E N 5.253 125.464 120.200 0.018 0.000 2.158 65 E HA 0.580 4.941 4.350 0.018 0.000 0.271 65 E C -1.362 175.261 176.600 0.039 0.000 0.911 65 E CA -0.637 55.782 56.400 0.032 0.000 0.767 65 E CB 1.799 31.513 29.700 0.022 0.000 1.120 65 E HN 0.403 nan 8.360 nan 0.000 0.405 66 I N 3.920 124.529 120.570 0.064 0.000 2.382 66 I HA 0.162 4.342 4.170 0.018 0.000 0.285 66 I C -0.066 176.106 176.117 0.091 0.000 1.007 66 I CA -0.642 60.690 61.300 0.054 0.000 1.142 66 I CB 1.228 39.246 38.000 0.029 0.000 1.289 66 I HN 0.748 nan 8.210 nan 0.000 0.453 67 C N 4.867 124.211 119.300 0.074 0.000 4.274 67 C HA -0.165 4.305 4.460 0.018 0.000 0.297 67 C C 1.601 176.698 174.990 0.178 0.000 1.446 67 C CA 0.582 59.663 59.018 0.104 0.000 2.016 67 C CB -2.587 25.205 27.740 0.087 0.000 1.273 67 C HN 1.324 nan 8.230 nan 0.000 0.782 68 G N -1.363 107.506 108.800 0.114 0.000 2.176 68 G HA2 -0.233 3.737 3.960 0.018 0.000 0.253 68 G HA3 -0.233 3.737 3.960 0.018 0.000 0.253 68 G C -0.149 174.745 174.900 -0.010 0.000 0.979 68 G CA 0.504 45.632 45.100 0.046 0.000 0.641 68 G HN 0.871 nan 8.290 nan 0.000 0.530 69 H N 1.006 120.077 119.070 0.002 0.000 2.488 69 H HA 0.342 4.903 4.556 0.009 0.000 0.322 69 H C 0.229 175.558 175.328 0.002 0.000 1.078 69 H CA -0.434 55.615 56.048 0.002 0.000 1.260 69 H CB 1.012 30.776 29.762 0.003 0.000 1.425 69 H HN 0.194 nan 8.280 nan 0.000 0.471 70 K N 1.893 122.337 120.400 0.073 0.000 2.298 70 K HA 0.518 4.848 4.320 0.018 0.000 0.280 70 K C -0.369 176.265 176.600 0.056 0.000 1.032 70 K CA -0.326 55.989 56.287 0.047 0.000 0.958 70 K CB 1.135 33.646 32.500 0.018 0.000 0.978 70 K HN 0.605 nan 8.250 nan 0.000 0.472 71 A N 3.042 125.887 122.820 0.043 0.000 2.569 71 A HA 0.808 5.138 4.320 0.018 0.000 0.290 71 A C -1.508 176.093 177.584 0.028 0.000 1.136 71 A CA -0.801 51.257 52.037 0.036 0.000 0.710 71 A CB 1.387 20.408 19.000 0.036 0.000 1.303 71 A HN 0.763 nan 8.150 nan 0.000 0.413 72 I N -0.045 120.541 120.570 0.027 0.000 2.685 72 I HA 0.650 4.830 4.170 0.018 0.000 0.289 72 I C -0.218 175.918 176.117 0.030 0.000 1.292 72 I CA 0.464 61.781 61.300 0.027 0.000 1.050 72 I CB 1.702 39.717 38.000 0.025 0.000 1.301 72 I HN 1.403 nan 8.210 nan 0.000 0.425 73 G N 3.866 112.687 108.800 0.036 0.000 2.364 73 G HA2 0.267 4.237 3.960 0.018 0.000 0.286 73 G HA3 0.267 4.237 3.960 0.018 0.000 0.286 73 G C -1.314 173.619 174.900 0.055 0.000 1.241 73 G CA -0.469 44.656 45.100 0.041 0.000 0.887 73 G HN 0.441 nan 8.290 nan 0.000 0.484 74 T N 0.289 114.877 114.554 0.058 0.000 2.869 74 T HA 0.542 4.902 4.350 0.018 0.000 0.295 74 T C -0.448 174.299 174.700 0.078 0.000 0.987 74 T CA 0.057 62.203 62.100 0.078 0.000 1.109 74 T CB 1.356 70.265 68.868 0.068 0.000 0.932 74 T HN 0.581 nan 8.240 nan 0.000 0.518 75 V N 4.953 124.934 119.914 0.112 0.000 2.577 75 V HA 0.431 4.561 4.120 0.018 0.000 0.303 75 V C -0.450 175.733 176.094 0.149 0.000 1.042 75 V CA -0.860 61.497 62.300 0.096 0.000 0.872 75 V CB 1.790 33.648 31.823 0.057 0.000 0.998 75 V HN 0.710 nan 8.190 nan 0.000 0.423 76 L N 5.288 126.571 121.223 0.101 0.000 2.309 76 L HA 0.718 5.068 4.340 0.018 0.000 0.282 76 L C -0.667 176.250 176.870 0.078 0.000 1.036 76 L CA -0.805 54.096 54.840 0.102 0.000 0.806 76 L CB 1.802 43.898 42.059 0.062 0.000 1.220 76 L HN 0.307 nan 8.230 nan 0.000 0.429 77 V N 1.892 121.858 119.914 0.086 0.000 2.487 77 V HA 0.937 5.067 4.120 0.018 0.000 0.298 77 V C 0.294 176.378 176.094 -0.016 0.000 1.028 77 V CA -0.226 62.093 62.300 0.032 0.000 0.860 77 V CB 1.492 33.348 31.823 0.055 0.000 0.991 77 V HN 1.015 nan 8.190 nan 0.000 0.427 78 G N 5.057 113.842 108.800 -0.026 0.000 2.340 78 G HA2 0.465 4.436 3.960 0.018 0.000 0.299 78 G HA3 0.465 4.436 3.960 0.018 0.000 0.299 78 G C -3.237 171.648 174.900 -0.026 0.000 1.291 78 G CA -0.585 44.495 45.100 -0.033 0.000 0.841 78 G HN 0.389 nan 8.290 nan 0.000 0.500 79 P HA 0.223 nan 4.420 nan 0.000 0.230 79 P C 0.009 177.300 177.300 -0.014 0.000 1.791 79 P CA 0.288 63.378 63.100 -0.016 0.000 1.020 79 P CB 0.183 31.876 31.700 -0.011 0.000 1.977 80 T N 2.267 116.812 114.554 -0.016 0.000 2.907 80 T HA 0.363 4.724 4.350 0.018 0.000 0.284 80 T C -1.589 173.101 174.700 -0.016 0.000 1.004 80 T CA -2.391 59.699 62.100 -0.017 0.000 1.063 80 T CB 0.975 69.832 68.868 -0.018 0.000 0.992 80 T HN 0.050 nan 8.240 nan 0.000 0.483 81 P HA 0.200 nan 4.420 nan 0.000 0.249 81 P C -0.099 177.194 177.300 -0.013 0.000 1.229 81 P CA 0.182 63.275 63.100 -0.013 0.000 0.788 81 P CB 0.289 31.982 31.700 -0.011 0.000 1.072 82 V N 0.265 120.171 119.914 -0.014 0.000 2.891 82 V HA 0.323 4.454 4.120 0.018 0.000 0.304 82 V C -1.332 174.753 176.094 -0.014 0.000 1.171 82 V CA -1.023 61.270 62.300 -0.013 0.000 0.943 82 V CB 2.142 33.958 31.823 -0.012 0.000 1.037 82 V HN -0.160 nan 8.190 nan 0.000 0.427 83 N N 6.278 124.970 118.700 -0.014 0.000 2.483 83 N HA 0.347 5.097 4.740 0.018 0.000 0.264 83 N C -0.760 174.743 175.510 -0.012 0.000 1.197 83 N CA 0.099 53.140 53.050 -0.014 0.000 0.927 83 N CB 0.963 39.441 38.487 -0.014 0.000 1.065 83 N HN 0.500 nan 8.380 nan 0.000 0.461 84 I N 3.886 124.449 120.570 -0.012 0.000 2.439 84 I HA 0.279 4.459 4.170 0.018 0.000 0.283 84 I C -0.121 175.991 176.117 -0.008 0.000 1.023 84 I CA -0.596 60.697 61.300 -0.012 0.000 1.100 84 I CB 1.330 39.321 38.000 -0.015 0.000 1.238 84 I HN 0.191 nan 8.210 nan 0.000 0.445 85 I N 5.652 126.217 120.570 -0.008 0.000 2.322 85 I HA 0.331 4.512 4.170 0.018 0.000 0.292 85 I C 1.036 177.148 176.117 -0.007 0.000 1.060 85 I CA 0.162 61.459 61.300 -0.006 0.000 1.309 85 I CB 0.555 38.551 38.000 -0.007 0.000 1.415 85 I HN 0.579 nan 8.210 nan 0.000 0.492 86 G N 5.908 114.706 108.800 -0.004 0.000 2.557 86 G HA2 0.382 4.353 3.960 0.018 0.000 0.302 86 G HA3 0.382 4.353 3.960 0.018 0.000 0.302 86 G C 0.877 175.776 174.900 -0.002 0.000 1.311 86 G CA -0.558 44.540 45.100 -0.004 0.000 1.030 86 G HN 0.558 nan 8.290 nan 0.000 0.509 87 R N 0.108 120.607 120.500 -0.002 0.000 2.152 87 R HA -0.125 4.225 4.340 0.018 0.000 0.232 87 R C 2.381 178.683 176.300 0.004 0.000 1.117 87 R CA 1.366 57.465 56.100 -0.000 0.000 0.981 87 R CB -0.138 30.162 30.300 0.001 0.000 0.870 87 R HN 0.698 nan 8.270 nan 0.000 0.451 88 N N 1.220 119.925 118.700 0.008 0.000 2.205 88 N HA -0.190 4.560 4.740 0.018 0.000 0.186 88 N C 1.527 177.044 175.510 0.013 0.000 1.015 88 N CA 1.458 54.516 53.050 0.013 0.000 0.862 88 N CB -0.240 38.258 38.487 0.019 0.000 0.986 88 N HN 0.299 nan 8.380 nan 0.000 0.429 89 L N -0.241 120.988 121.223 0.010 0.000 2.357 89 L HA 0.213 4.564 4.340 0.018 0.000 0.211 89 L C 2.441 179.313 176.870 0.002 0.000 1.075 89 L CA 0.029 54.876 54.840 0.010 0.000 0.830 89 L CB -0.203 41.863 42.059 0.012 0.000 0.996 89 L HN -0.017 nan 8.230 nan 0.000 0.467 90 L N 0.355 121.575 121.223 -0.005 0.000 2.079 90 L HA -0.194 4.156 4.340 0.018 0.000 0.210 90 L C 2.819 179.679 176.870 -0.016 0.000 1.081 90 L CA 1.962 56.791 54.840 -0.017 0.000 0.752 90 L CB -1.000 41.049 42.059 -0.017 0.000 0.896 90 L HN 0.452 nan 8.230 nan 0.000 0.433 91 T N -3.438 111.112 114.554 -0.005 0.000 2.833 91 T HA -0.228 4.132 4.350 0.018 0.000 0.269 91 T C 1.744 176.446 174.700 0.003 0.000 1.054 91 T CA 1.009 63.108 62.100 -0.002 0.000 1.135 91 T CB -0.289 68.581 68.868 0.003 0.000 0.869 91 T HN 0.397 nan 8.240 nan 0.000 0.466 92 Q N 0.909 120.714 119.800 0.009 0.000 2.224 92 Q HA 0.132 4.482 4.340 0.018 0.000 0.203 92 Q C 2.259 178.277 176.000 0.029 0.000 0.970 92 Q CA 1.168 56.983 55.803 0.020 0.000 0.865 92 Q CB -0.379 28.374 28.738 0.025 0.000 0.922 92 Q HN 0.847 nan 8.270 nan 0.000 0.445 93 I N -4.169 116.407 120.570 0.009 0.000 3.875 93 I HA 0.391 4.571 4.170 0.018 0.000 0.329 93 I C 0.696 176.781 176.117 -0.052 0.000 1.295 93 I CA 0.374 61.671 61.300 -0.006 0.000 1.129 93 I CB 0.067 38.022 38.000 -0.075 0.000 1.008 93 I HN 0.121 nan 8.210 nan 0.000 0.413 94 G N 1.639 110.425 108.800 -0.024 0.000 2.198 94 G HA2 -0.304 3.667 3.960 0.018 0.000 0.257 94 G HA3 -0.304 3.667 3.960 0.018 0.000 0.257 94 G C 0.178 175.051 174.900 -0.044 0.000 1.042 94 G CA 0.111 45.198 45.100 -0.022 0.000 0.791 94 G HN 0.607 nan 8.290 nan 0.000 0.502 95 C N 1.900 121.168 119.300 -0.053 0.000 2.514 95 C HA 0.818 5.288 4.460 0.018 0.000 0.392 95 C C 1.180 176.153 174.990 -0.029 0.000 1.294 95 C CA 0.732 59.717 59.018 -0.054 0.000 1.957 95 C CB -0.308 27.397 27.740 -0.058 0.000 2.541 95 C HN 1.069 nan 8.230 nan 0.000 0.569 96 T N 4.578 119.119 114.554 -0.023 0.000 2.916 96 T HA 0.625 4.986 4.350 0.018 0.000 0.292 96 T C -0.775 173.927 174.700 0.003 0.000 1.064 96 T CA -0.815 61.280 62.100 -0.009 0.000 1.011 96 T CB 1.004 69.864 68.868 -0.013 0.000 1.152 96 T HN 0.609 nan 8.240 nan 0.000 0.510 97 L N 1.771 123.010 121.223 0.025 0.000 2.325 97 L HA 0.583 4.933 4.340 0.018 0.000 0.279 97 L C -0.422 176.495 176.870 0.077 0.000 1.054 97 L CA -0.817 54.063 54.840 0.067 0.000 0.804 97 L CB 1.010 43.137 42.059 0.113 0.000 1.200 97 L HN 0.730 nan 8.230 nan 0.000 0.436 98 N N 2.768 121.535 118.700 0.111 0.000 2.371 98 N HA 0.708 5.458 4.740 0.018 0.000 0.291 98 N C -1.206 174.422 175.510 0.196 0.000 1.053 98 N CA -0.486 52.601 53.050 0.061 0.000 0.870 98 N CB 1.949 40.442 38.487 0.011 0.000 1.503 98 N HN 0.407 nan 8.380 nan 0.000 0.485 99 F N 0.000 119.928 119.950 -0.037 0.000 2.286 99 F HA 0.000 4.537 4.527 0.016 0.000 0.279 99 F CA 0.000 57.976 58.000 -0.040 0.000 1.383 99 F CB 0.000 38.970 39.000 -0.050 0.000 1.145 99 F HN 0.000 nan 8.300 nan 0.000 0.574