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 1fej_1_C DATA FIRST_RESID 1 DATA SEQUENCE PQITLWKRPL VTIKIGGQLK EALLDTGADD TVIEEMSLPG RWKPKMIGGI DATA SEQUENCE GGFIKVRQYD QIIIEIAGHK AIGTVLVGPT PVNIIGRNLM TQIGATLNF 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 0.000 177.296 177.300 -0.006 0.000 1.155 1 P CA 0.000 63.104 63.100 0.007 0.000 0.800 1 P CB 0.000 31.703 31.700 0.005 0.000 0.726 2 Q N 0.588 120.392 119.800 0.006 0.000 2.337 2 Q HA 0.722 5.062 4.340 -0.001 0.000 0.266 2 Q C -1.257 174.751 176.000 0.012 0.000 1.023 2 Q CA -0.747 55.061 55.803 0.008 0.000 0.829 2 Q CB 1.450 30.200 28.738 0.020 0.000 1.306 2 Q HN 0.419 nan 8.270 nan 0.000 0.449 3 I N 3.844 124.416 120.570 0.003 0.000 2.411 3 I HA 0.253 4.422 4.170 -0.001 0.000 0.284 3 I C 0.389 176.505 176.117 -0.002 0.000 1.012 3 I CA -0.730 60.574 61.300 0.007 0.000 1.119 3 I CB 1.843 39.838 38.000 -0.009 0.000 1.261 3 I HN 0.739 nan 8.210 nan 0.000 0.448 4 T N 3.481 118.048 114.554 0.022 0.000 2.754 4 T HA 0.414 4.763 4.350 -0.001 0.000 0.286 4 T C 0.564 175.205 174.700 -0.098 0.000 0.997 4 T CA -0.419 61.663 62.100 -0.030 0.000 0.982 4 T CB 1.130 70.060 68.868 0.104 0.000 1.027 4 T HN 0.493 nan 8.240 nan 0.000 0.529 5 L N -0.728 120.320 121.223 -0.292 0.000 3.014 5 L HA 0.325 4.664 4.340 -0.001 0.000 0.263 5 L C 1.277 178.006 176.870 -0.235 0.000 1.207 5 L CA -0.574 54.120 54.840 -0.244 0.000 1.017 5 L CB -0.229 41.678 42.059 -0.254 0.000 1.360 5 L HN 0.755 nan 8.230 nan 0.000 0.560 6 W N 2.000 123.293 121.300 -0.011 0.000 2.350 6 W HA -0.144 4.515 4.660 -0.003 0.000 0.289 6 W C 1.338 177.850 176.519 -0.012 0.000 1.215 6 W CA 0.657 57.995 57.345 -0.011 0.000 1.236 6 W CB 0.031 29.486 29.460 -0.008 0.000 1.130 6 W HN 0.151 nan 8.180 nan 0.000 0.541 7 K N -0.665 119.844 120.400 0.182 0.000 2.409 7 K HA 0.546 4.866 4.320 -0.001 0.000 0.252 7 K C -0.406 176.220 176.600 0.044 0.000 1.036 7 K CA -1.104 55.244 56.287 0.100 0.000 0.871 7 K CB 0.855 33.414 32.500 0.098 0.000 1.374 7 K HN -0.303 nan 8.250 nan 0.000 0.459 8 R N 1.500 122.016 120.500 0.026 0.000 2.502 8 R HA 0.051 4.390 4.340 -0.001 0.000 0.292 8 R C -1.884 174.419 176.300 0.006 0.000 0.998 8 R CA -1.046 55.058 56.100 0.007 0.000 1.056 8 R CB -0.076 30.226 30.300 0.004 0.000 0.939 8 R HN 0.472 nan 8.270 nan 0.000 0.411 9 P HA 0.039 nan 4.420 nan 0.000 0.252 9 P C -0.759 176.537 177.300 -0.007 0.000 1.727 9 P CA 0.261 63.357 63.100 -0.007 0.000 1.134 9 P CB 0.166 31.854 31.700 -0.021 0.000 1.876 10 L N 3.689 124.912 121.223 0.000 0.000 2.292 10 L HA 0.508 4.847 4.340 -0.001 0.000 0.284 10 L C 0.838 177.707 176.870 -0.001 0.000 1.065 10 L CA -0.899 53.941 54.840 -0.001 0.000 0.806 10 L CB 1.648 43.709 42.059 0.003 0.000 1.175 10 L HN 0.134 nan 8.230 nan 0.000 0.431 11 V N -0.753 119.159 119.914 -0.004 0.000 3.040 11 V HA 0.612 4.731 4.120 -0.001 0.000 0.312 11 V C -0.085 176.009 176.094 0.001 0.000 1.115 11 V CA -0.643 61.656 62.300 -0.002 0.000 0.998 11 V CB 1.844 33.661 31.823 -0.009 0.000 1.042 11 V HN 0.641 nan 8.190 nan 0.000 0.433 12 T N 4.225 118.782 114.554 0.006 0.000 2.856 12 T HA 0.718 5.068 4.350 -0.001 0.000 0.292 12 T C -0.043 174.663 174.700 0.009 0.000 0.980 12 T CA 0.109 62.213 62.100 0.007 0.000 1.091 12 T CB 0.623 69.497 68.868 0.010 0.000 0.936 12 T HN 0.954 nan 8.240 nan 0.000 0.503 13 I N -0.481 120.092 120.570 0.005 0.000 3.042 13 I HA 0.792 4.961 4.170 -0.001 0.000 0.310 13 I C -0.837 175.281 176.117 0.002 0.000 1.117 13 I CA -1.327 59.977 61.300 0.006 0.000 1.003 13 I CB 2.385 40.385 38.000 0.001 0.000 1.228 13 I HN 0.369 nan 8.210 nan 0.000 0.443 14 K N 4.426 124.827 120.400 0.002 0.000 2.463 14 K HA 0.712 5.032 4.320 -0.001 0.000 0.255 14 K C -1.918 174.675 176.600 -0.011 0.000 0.942 14 K CA -0.667 55.617 56.287 -0.005 0.000 0.814 14 K CB 2.215 34.715 32.500 -0.001 0.000 1.122 14 K HN 0.832 nan 8.250 nan 0.000 0.425 15 I N 2.525 123.082 120.570 -0.022 0.000 2.692 15 I HA 0.366 4.535 4.170 -0.001 0.000 0.293 15 I C 0.400 176.487 176.117 -0.049 0.000 1.200 15 I CA 0.075 61.354 61.300 -0.036 0.000 1.036 15 I CB 1.892 39.867 38.000 -0.042 0.000 1.258 15 I HN 0.882 nan 8.210 nan 0.000 0.421 16 G N 4.406 113.170 108.800 -0.059 0.000 2.212 16 G HA2 -0.173 3.786 3.960 -0.001 0.000 0.267 16 G HA3 -0.173 3.786 3.960 -0.001 0.000 0.267 16 G C 1.061 175.934 174.900 -0.045 0.000 1.002 16 G CA 0.560 45.620 45.100 -0.068 0.000 0.729 16 G HN 2.168 nan 8.290 nan 0.000 0.517 17 G N -2.279 106.501 108.800 -0.032 0.000 2.136 17 G HA2 -0.159 3.801 3.960 -0.001 0.000 0.242 17 G HA3 -0.159 3.801 3.960 -0.001 0.000 0.242 17 G C 0.055 174.942 174.900 -0.021 0.000 0.989 17 G CA 1.002 46.089 45.100 -0.023 0.000 0.682 17 G HN 1.192 nan 8.290 nan 0.000 0.522 18 Q N -0.583 119.202 119.800 -0.025 0.000 2.377 18 Q HA 0.669 5.008 4.340 -0.001 0.000 0.271 18 Q C 0.010 176.000 176.000 -0.018 0.000 1.077 18 Q CA -0.704 55.086 55.803 -0.022 0.000 0.820 18 Q CB 2.260 30.981 28.738 -0.028 0.000 1.347 18 Q HN 0.333 nan 8.270 nan 0.000 0.444 19 L N 1.678 122.894 121.223 -0.013 0.000 2.307 19 L HA 0.554 4.893 4.340 -0.001 0.000 0.282 19 L C 0.075 176.939 176.870 -0.010 0.000 1.051 19 L CA -0.331 54.504 54.840 -0.009 0.000 0.804 19 L CB 0.945 43.001 42.059 -0.005 0.000 1.197 19 L HN 0.389 nan 8.230 nan 0.000 0.431 20 K N 1.960 122.355 120.400 -0.009 0.000 2.495 20 K HA 0.501 4.820 4.320 -0.001 0.000 0.268 20 K C -1.317 175.280 176.600 -0.006 0.000 1.008 20 K CA -1.052 55.229 56.287 -0.010 0.000 0.882 20 K CB 2.395 34.886 32.500 -0.014 0.000 1.443 20 K HN 0.337 nan 8.250 nan 0.000 0.447 21 E N 0.763 120.960 120.200 -0.006 0.000 2.166 21 E HA 0.577 4.926 4.350 -0.001 0.000 0.275 21 E C -1.166 175.430 176.600 -0.006 0.000 0.941 21 E CA -0.599 55.798 56.400 -0.004 0.000 0.784 21 E CB 2.006 31.704 29.700 -0.003 0.000 1.115 21 E HN 0.658 nan 8.360 nan 0.000 0.399 22 A N 2.545 125.361 122.820 -0.006 0.000 2.498 22 A HA 0.589 4.908 4.320 -0.001 0.000 0.298 22 A C -1.336 176.242 177.584 -0.009 0.000 1.075 22 A CA -0.744 51.288 52.037 -0.008 0.000 0.714 22 A CB 1.241 20.236 19.000 -0.009 0.000 1.299 22 A HN 0.447 nan 8.150 nan 0.000 0.407 23 L N 1.660 122.876 121.223 -0.012 0.000 2.276 23 L HA 0.531 4.870 4.340 -0.001 0.000 0.286 23 L C -0.749 176.111 176.870 -0.017 0.000 1.061 23 L CA -0.196 54.635 54.840 -0.014 0.000 0.807 23 L CB 0.605 42.655 42.059 -0.015 0.000 1.177 23 L HN 0.586 nan 8.230 nan 0.000 0.429 24 L N 5.092 126.304 121.223 -0.019 0.000 2.385 24 L HA 0.250 4.589 4.340 -0.001 0.000 0.281 24 L C -0.417 176.439 176.870 -0.024 0.000 1.106 24 L CA -0.012 54.814 54.840 -0.022 0.000 0.856 24 L CB 0.297 42.340 42.059 -0.027 0.000 1.186 24 L HN 0.609 nan 8.230 nan 0.000 0.453 25 D N 1.960 122.347 120.400 -0.022 0.000 2.464 25 D HA 0.100 4.739 4.640 -0.001 0.000 0.243 25 D C 1.197 177.484 176.300 -0.022 0.000 1.104 25 D CA -0.422 53.563 54.000 -0.024 0.000 0.883 25 D CB 1.367 42.153 40.800 -0.025 0.000 1.050 25 D HN 0.560 nan 8.370 nan 0.000 0.524 26 T N -0.195 114.345 114.554 -0.023 0.000 3.098 26 T HA 0.033 4.383 4.350 -0.001 0.000 0.266 26 T C 1.558 176.248 174.700 -0.017 0.000 1.145 26 T CA 0.534 62.624 62.100 -0.017 0.000 1.092 26 T CB 0.091 68.951 68.868 -0.013 0.000 0.908 26 T HN 0.303 nan 8.240 nan 0.000 0.526 27 G N 0.305 109.090 108.800 -0.024 0.000 3.189 27 G HA2 0.552 4.511 3.960 -0.001 0.000 0.225 27 G HA3 0.552 4.511 3.960 -0.001 0.000 0.225 27 G C 0.312 175.196 174.900 -0.028 0.000 1.159 27 G CA -0.031 45.053 45.100 -0.026 0.000 0.763 27 G HN 0.781 nan 8.290 nan 0.000 0.549 28 A N 0.249 123.054 122.820 -0.024 0.000 2.303 28 A HA 0.565 4.884 4.320 -0.001 0.000 0.320 28 A C 0.506 178.082 177.584 -0.015 0.000 1.192 28 A CA -0.481 51.541 52.037 -0.025 0.000 0.821 28 A CB 1.077 20.062 19.000 -0.025 0.000 1.188 28 A HN 0.012 nan 8.150 nan 0.000 0.492 29 D N 0.819 121.211 120.400 -0.013 0.000 2.144 29 D HA -0.027 4.613 4.640 -0.001 0.000 0.200 29 D C 0.194 176.496 176.300 0.004 0.000 0.978 29 D CA 1.578 55.577 54.000 -0.002 0.000 0.833 29 D CB 0.317 41.118 40.800 0.002 0.000 0.961 29 D HN 0.639 nan 8.370 nan 0.000 0.470 30 D N -0.961 119.440 120.400 0.003 0.000 2.553 30 D HA 0.286 4.925 4.640 -0.001 0.000 0.249 30 D C -0.486 175.818 176.300 0.007 0.000 1.062 30 D CA -0.334 53.673 54.000 0.011 0.000 1.085 30 D CB 1.702 42.514 40.800 0.021 0.000 1.350 30 D HN -0.242 nan 8.370 nan 0.000 0.575 31 T N 0.602 115.166 114.554 0.016 0.000 2.758 31 T HA 0.422 4.772 4.350 -0.001 0.000 0.285 31 T C -0.207 174.503 174.700 0.017 0.000 0.981 31 T CA -0.531 61.576 62.100 0.013 0.000 0.965 31 T CB 1.028 69.906 68.868 0.016 0.000 0.927 31 T HN 0.030 nan 8.240 nan 0.000 0.448 32 V N 5.508 125.426 119.914 0.006 0.000 2.378 32 V HA 0.496 4.615 4.120 -0.001 0.000 0.288 32 V C -0.351 175.743 176.094 0.000 0.000 1.016 32 V CA -0.924 61.380 62.300 0.006 0.000 0.840 32 V CB 1.157 32.978 31.823 -0.005 0.000 0.994 32 V HN 0.721 nan 8.190 nan 0.000 0.431 33 I N 3.627 124.198 120.570 0.002 0.000 2.562 33 I HA 0.399 4.569 4.170 -0.001 0.000 0.301 33 I C 0.698 176.807 176.117 -0.014 0.000 1.003 33 I CA -0.679 60.615 61.300 -0.009 0.000 1.127 33 I CB 2.103 40.093 38.000 -0.017 0.000 1.304 33 I HN 0.878 nan 8.210 nan 0.000 0.446 34 E N 3.291 123.479 120.200 -0.019 0.000 2.459 34 E HA -0.071 4.278 4.350 -0.001 0.000 0.264 34 E C -0.205 176.377 176.600 -0.029 0.000 1.055 34 E CA -0.437 55.950 56.400 -0.022 0.000 0.957 34 E CB 0.566 30.253 29.700 -0.021 0.000 0.952 34 E HN 0.446 nan 8.360 nan 0.000 0.448 35 E N 2.791 122.972 120.200 -0.031 0.000 2.652 35 E HA -0.065 4.284 4.350 -0.001 0.000 0.255 35 E C -0.594 175.978 176.600 -0.047 0.000 0.952 35 E CA 0.867 57.243 56.400 -0.040 0.000 0.947 35 E CB 0.038 29.715 29.700 -0.038 0.000 0.912 35 E HN 0.536 nan 8.360 nan 0.000 0.489 36 M N 1.781 121.344 119.600 -0.062 0.000 2.413 36 M HA 0.378 4.857 4.480 -0.001 0.000 0.287 36 M C -0.973 175.271 176.300 -0.093 0.000 1.186 36 M CA -0.745 54.511 55.300 -0.074 0.000 0.927 36 M CB 1.996 34.546 32.600 -0.083 0.000 1.715 36 M HN 0.074 nan 8.290 nan 0.000 0.478 37 S N 3.576 119.232 115.700 -0.074 0.000 4.175 37 S HA 0.335 4.804 4.470 -0.001 0.000 0.193 37 S C 0.054 174.599 174.600 -0.092 0.000 1.373 37 S CA -0.455 57.709 58.200 -0.060 0.000 0.908 37 S CB -1.234 61.949 63.200 -0.029 0.000 1.547 37 S HN 0.511 nan 8.310 nan 0.000 0.440 38 L N 4.078 125.181 121.223 -0.200 0.000 2.416 38 L HA 0.274 4.614 4.340 -0.001 0.000 0.272 38 L C -1.489 175.304 176.870 -0.128 0.000 1.161 38 L CA -1.615 53.035 54.840 -0.317 0.000 0.845 38 L CB 0.249 41.799 42.059 -0.848 0.000 1.119 38 L HN 0.241 nan 8.230 nan 0.000 0.464 39 P HA 0.381 nan 4.420 nan 0.000 0.276 39 P C -0.062 177.342 177.300 0.174 0.000 1.244 39 P CA 0.096 63.237 63.100 0.070 0.000 0.801 39 P CB 1.430 33.151 31.700 0.035 0.000 1.006 40 G N 0.448 109.383 108.800 0.225 0.000 2.655 40 G HA2 -0.107 3.853 3.960 -0.001 0.000 0.680 40 G HA3 -0.107 3.853 3.960 -0.001 0.000 0.680 40 G C -0.750 174.361 174.900 0.352 0.000 1.302 40 G CA -0.787 44.466 45.100 0.255 0.000 0.872 40 G HN 0.775 nan 8.290 nan 0.000 0.540 41 R N 0.108 120.734 120.500 0.210 0.000 2.643 41 R HA 0.614 4.953 4.340 -0.001 0.000 0.270 41 R C 0.544 176.906 176.300 0.103 0.000 1.061 41 R CA 0.570 56.715 56.100 0.075 0.000 1.107 41 R CB 0.255 30.552 30.300 -0.006 0.000 0.999 41 R HN 0.957 nan 8.270 nan 0.000 0.460 42 W N 1.703 122.881 121.300 -0.203 0.000 3.075 42 W HA 0.482 5.142 4.660 0.000 0.000 0.334 42 W C -1.587 174.784 176.519 -0.247 0.000 1.243 42 W CA -1.068 56.020 57.345 -0.428 0.000 1.170 42 W CB 0.813 29.688 29.460 -0.975 0.000 1.452 42 W HN 0.461 nan 8.180 nan 0.000 0.572 43 K N 2.151 122.589 120.400 0.063 0.000 2.345 43 K HA 0.499 4.818 4.320 -0.001 0.000 0.255 43 K C -2.617 174.124 176.600 0.236 0.000 0.934 43 K CA -1.643 54.640 56.287 -0.007 0.000 0.801 43 K CB 2.398 34.884 32.500 -0.023 0.000 1.137 43 K HN -0.078 nan 8.250 nan 0.000 0.424 44 P HA 0.058 nan 4.420 nan 0.000 0.266 44 P C -1.568 175.822 177.300 0.150 0.000 1.195 44 P CA 0.015 63.287 63.100 0.287 0.000 0.768 44 P CB 0.722 32.525 31.700 0.171 0.000 0.838 45 K N 2.261 122.742 120.400 0.135 0.000 2.587 45 K HA 0.626 4.946 4.320 -0.001 0.000 0.276 45 K C -1.766 174.897 176.600 0.105 0.000 0.956 45 K CA -0.433 55.915 56.287 0.101 0.000 0.857 45 K CB 1.370 33.926 32.500 0.094 0.000 1.431 45 K HN 0.297 nan 8.250 nan 0.000 0.420 46 M N 4.608 124.284 119.600 0.126 0.000 2.326 46 M HA 0.541 5.020 4.480 -0.001 0.000 0.306 46 M C -0.979 175.501 176.300 0.300 0.000 1.054 46 M CA -0.866 54.552 55.300 0.197 0.000 0.922 46 M CB 1.649 34.349 32.600 0.166 0.000 1.632 46 M HN 0.641 nan 8.290 nan 0.000 0.436 47 I N -0.510 120.212 120.570 0.253 0.000 2.689 47 I HA 1.071 5.241 4.170 -0.001 0.000 0.299 47 I C -0.325 175.648 176.117 -0.241 0.000 1.059 47 I CA -0.703 60.644 61.300 0.079 0.000 1.055 47 I CB 2.224 40.229 38.000 0.008 0.000 1.243 47 I HN 0.682 nan 8.210 nan 0.000 0.425 48 G N 1.616 109.964 108.800 -0.752 0.000 2.766 48 G HA2 0.877 4.836 3.960 -0.001 0.000 0.288 48 G HA3 0.877 4.836 3.960 -0.001 0.000 0.288 48 G C -0.869 173.670 174.900 -0.602 0.000 1.408 48 G CA -0.464 43.973 45.100 -1.105 0.000 0.852 48 G HN 1.166 nan 8.290 nan 0.000 0.487 49 G N -1.419 107.110 108.800 -0.451 0.000 2.512 49 G HA2 0.389 4.349 3.960 -0.001 0.000 0.186 49 G HA3 0.389 4.349 3.960 -0.001 0.000 0.186 49 G C -0.991 173.816 174.900 -0.154 0.000 1.189 49 G CA -0.791 44.167 45.100 -0.236 0.000 0.994 49 G HN 0.733 nan 8.290 nan 0.000 0.506 50 I N 2.090 122.603 120.570 -0.094 0.000 2.683 50 I HA 0.315 4.485 4.170 -0.001 0.000 0.286 50 I C 1.598 177.687 176.117 -0.047 0.000 1.175 50 I CA 2.045 63.312 61.300 -0.056 0.000 1.429 50 I CB 0.694 38.669 38.000 -0.041 0.000 1.371 50 I HN 1.429 nan 8.210 nan 0.000 0.569 51 G N 3.685 112.471 108.800 -0.023 0.000 2.284 51 G HA2 -0.047 3.913 3.960 -0.001 0.000 0.230 51 G HA3 -0.047 3.913 3.960 -0.001 0.000 0.230 51 G C 0.487 175.397 174.900 0.017 0.000 1.021 51 G CA -0.182 44.915 45.100 -0.005 0.000 0.619 51 G HN 1.521 nan 8.290 nan 0.000 0.510 52 G N -1.204 107.597 108.800 0.003 0.000 2.280 52 G HA2 0.437 4.397 3.960 -0.001 0.000 0.277 52 G HA3 0.437 4.397 3.960 -0.001 0.000 0.277 52 G C -0.694 174.208 174.900 0.003 0.000 1.288 52 G CA -0.102 45.054 45.100 0.094 0.000 1.075 52 G HN 1.054 nan 8.290 nan 0.000 0.480 53 F N 0.751 120.702 119.950 0.003 0.000 2.483 53 F HA 0.846 5.372 4.527 -0.001 0.000 0.329 53 F C 0.997 176.800 175.800 0.004 0.000 1.064 53 F CA -0.419 57.584 58.000 0.004 0.000 0.986 53 F CB 1.804 40.808 39.000 0.006 0.000 1.218 53 F HN 0.640 nan 8.300 nan 0.000 0.484 54 I N -1.292 119.381 120.570 0.172 0.000 2.828 54 I HA 0.572 4.741 4.170 -0.001 0.000 0.302 54 I C -1.420 174.761 176.117 0.107 0.000 1.101 54 I CA -1.206 60.155 61.300 0.102 0.000 1.031 54 I CB 2.358 40.382 38.000 0.040 0.000 1.231 54 I HN 0.395 nan 8.210 nan 0.000 0.427 55 K N 4.011 124.454 120.400 0.072 0.000 2.234 55 K HA 0.619 4.939 4.320 -0.001 0.000 0.282 55 K C -0.536 176.081 176.600 0.029 0.000 1.039 55 K CA -0.606 55.716 56.287 0.060 0.000 0.928 55 K CB 1.785 34.312 32.500 0.045 0.000 1.039 55 K HN 0.587 nan 8.250 nan 0.000 0.470 56 V N -0.365 119.569 119.914 0.032 0.000 3.160 56 V HA 0.561 4.681 4.120 -0.001 0.000 0.310 56 V C -0.901 175.178 176.094 -0.025 0.000 1.181 56 V CA -1.398 60.900 62.300 -0.003 0.000 1.047 56 V CB 1.988 33.826 31.823 0.024 0.000 1.068 56 V HN 0.681 nan 8.190 nan 0.000 0.441 57 R N 1.513 121.948 120.500 -0.108 0.000 2.295 57 R HA 0.464 4.803 4.340 -0.001 0.000 0.324 57 R C -0.666 175.590 176.300 -0.072 0.000 0.968 57 R CA -0.442 55.530 56.100 -0.213 0.000 0.837 57 R CB 1.871 31.699 30.300 -0.787 0.000 1.133 57 R HN 0.898 nan 8.270 nan 0.000 0.450 58 Q N 3.551 123.368 119.800 0.028 0.000 2.314 58 Q HA 0.156 4.495 4.340 -0.001 0.000 0.257 58 Q C -1.377 174.614 176.000 -0.016 0.000 0.975 58 Q CA -0.209 55.625 55.803 0.051 0.000 0.933 58 Q CB 0.603 29.387 28.738 0.076 0.000 1.195 58 Q HN 0.504 nan 8.270 nan 0.000 0.426 59 Y N 2.720 123.091 120.300 0.119 0.000 2.335 59 Y HA 0.302 4.851 4.550 -0.002 0.000 0.338 59 Y C -0.266 175.680 175.900 0.077 0.000 0.977 59 Y CA -0.792 57.377 58.100 0.116 0.000 1.114 59 Y CB 1.531 40.041 38.460 0.083 0.000 1.182 59 Y HN 0.615 nan 8.280 nan 0.000 0.463 60 D N 2.224 122.752 120.400 0.213 0.000 2.268 60 D HA 0.178 4.817 4.640 -0.001 0.000 0.249 60 D C -0.212 176.159 176.300 0.119 0.000 1.008 60 D CA -0.243 53.837 54.000 0.133 0.000 0.939 60 D CB 1.059 41.911 40.800 0.088 0.000 1.170 60 D HN 0.435 nan 8.370 nan 0.000 0.468 61 Q N 0.052 119.901 119.800 0.082 0.000 2.451 61 Q HA -0.163 4.176 4.340 -0.001 0.000 0.305 61 Q C -0.611 175.425 176.000 0.060 0.000 1.345 61 Q CA 0.592 56.432 55.803 0.062 0.000 0.854 61 Q CB -1.074 27.697 28.738 0.056 0.000 1.162 61 Q HN 0.405 nan 8.270 nan 0.000 0.440 62 I N 1.090 121.696 120.570 0.060 0.000 2.371 62 I HA 0.257 4.426 4.170 -0.001 0.000 0.290 62 I C 1.217 177.346 176.117 0.020 0.000 1.028 62 I CA -0.653 60.668 61.300 0.034 0.000 1.345 62 I CB 0.746 38.761 38.000 0.026 0.000 1.407 62 I HN 0.108 nan 8.210 nan 0.000 0.501 63 I N 7.383 127.959 120.570 0.009 0.000 2.352 63 I HA 0.339 4.508 4.170 -0.001 0.000 0.290 63 I C 0.120 176.238 176.117 0.001 0.000 1.036 63 I CA 0.014 61.319 61.300 0.008 0.000 1.336 63 I CB 0.988 38.991 38.000 0.006 0.000 1.407 63 I HN 0.451 nan 8.210 nan 0.000 0.497 64 I N 6.062 126.637 120.570 0.008 0.000 2.769 64 I HA 0.381 4.551 4.170 -0.001 0.000 0.298 64 I C -0.997 175.131 176.117 0.018 0.000 1.128 64 I CA -0.480 60.824 61.300 0.007 0.000 1.031 64 I CB 2.462 40.466 38.000 0.006 0.000 1.235 64 I HN 0.599 nan 8.210 nan 0.000 0.423 65 E N 7.118 127.329 120.200 0.018 0.000 2.158 65 E HA 0.523 4.872 4.350 -0.001 0.000 0.271 65 E C -1.504 175.119 176.600 0.039 0.000 0.911 65 E CA -0.667 55.753 56.400 0.034 0.000 0.767 65 E CB 1.589 31.304 29.700 0.025 0.000 1.120 65 E HN 0.499 nan 8.360 nan 0.000 0.405 66 I N 3.771 124.378 120.570 0.062 0.000 2.382 66 I HA 0.322 4.491 4.170 -0.001 0.000 0.285 66 I C 0.379 176.533 176.117 0.062 0.000 1.007 66 I CA -0.435 60.891 61.300 0.042 0.000 1.142 66 I CB 1.685 39.697 38.000 0.019 0.000 1.289 66 I HN 0.819 nan 8.210 nan 0.000 0.453 67 A N 4.831 127.679 122.820 0.046 0.000 2.783 67 A HA -0.125 4.194 4.320 -0.001 0.000 0.292 67 A C 1.435 179.119 177.584 0.165 0.000 1.495 67 A CA 1.037 53.109 52.037 0.059 0.000 0.787 67 A CB -1.867 17.130 19.000 -0.006 0.000 1.017 67 A HN 1.821 nan 8.150 nan 0.000 0.516 68 G N -2.833 106.056 108.800 0.149 0.000 2.176 68 G HA2 -0.183 3.777 3.960 -0.001 0.000 0.253 68 G HA3 -0.183 3.777 3.960 -0.001 0.000 0.253 68 G C -0.167 174.807 174.900 0.124 0.000 0.979 68 G CA 0.832 46.013 45.100 0.135 0.000 0.641 68 G HN 1.710 nan 8.290 nan 0.000 0.530 69 H N 0.866 119.936 119.070 0.001 0.000 2.504 69 H HA 0.552 5.108 4.556 -0.000 0.000 0.322 69 H C 0.516 175.845 175.328 0.002 0.000 1.055 69 H CA -0.456 55.593 56.048 0.002 0.000 1.231 69 H CB 0.990 30.754 29.762 0.003 0.000 1.417 69 H HN 0.250 nan 8.280 nan 0.000 0.472 70 K N 1.822 122.254 120.400 0.052 0.000 2.355 70 K HA 0.609 4.929 4.320 -0.001 0.000 0.270 70 K C -0.365 176.265 176.600 0.051 0.000 1.003 70 K CA -0.179 56.129 56.287 0.036 0.000 0.957 70 K CB 0.783 33.286 32.500 0.005 0.000 0.939 70 K HN 0.693 nan 8.250 nan 0.000 0.482 71 A N 2.481 125.324 122.820 0.038 0.000 2.608 71 A HA 0.671 4.991 4.320 -0.001 0.000 0.292 71 A C -1.714 175.886 177.584 0.027 0.000 1.066 71 A CA -0.744 51.314 52.037 0.036 0.000 0.676 71 A CB 1.257 20.281 19.000 0.040 0.000 1.277 71 A HN 0.722 nan 8.150 nan 0.000 0.413 72 I N 0.725 121.311 120.570 0.027 0.000 2.610 72 I HA 0.710 4.879 4.170 -0.001 0.000 0.289 72 I C -0.074 176.061 176.117 0.030 0.000 1.163 72 I CA 0.455 61.771 61.300 0.026 0.000 1.044 72 I CB 1.828 39.843 38.000 0.024 0.000 1.251 72 I HN 1.451 nan 8.210 nan 0.000 0.424 73 G N 3.784 112.605 108.800 0.036 0.000 2.348 73 G HA2 0.244 4.204 3.960 -0.001 0.000 0.296 73 G HA3 0.244 4.204 3.960 -0.001 0.000 0.296 73 G C -1.303 173.631 174.900 0.056 0.000 1.258 73 G CA -0.532 44.593 45.100 0.042 0.000 0.868 73 G HN 0.419 nan 8.290 nan 0.000 0.488 74 T N 0.433 115.022 114.554 0.059 0.000 2.851 74 T HA 0.506 4.855 4.350 -0.001 0.000 0.298 74 T C -0.216 174.532 174.700 0.080 0.000 0.977 74 T CA 0.111 62.259 62.100 0.079 0.000 1.126 74 T CB 1.180 70.089 68.868 0.069 0.000 0.916 74 T HN 0.587 nan 8.240 nan 0.000 0.529 75 V N 5.215 125.198 119.914 0.115 0.000 2.531 75 V HA 0.429 4.548 4.120 -0.001 0.000 0.301 75 V C -0.305 175.884 176.094 0.157 0.000 1.034 75 V CA -0.909 61.453 62.300 0.103 0.000 0.865 75 V CB 1.728 33.592 31.823 0.067 0.000 0.995 75 V HN 0.713 nan 8.190 nan 0.000 0.424 76 L N 5.157 126.445 121.223 0.107 0.000 2.282 76 L HA 0.667 5.006 4.340 -0.001 0.000 0.288 76 L C -0.601 176.322 176.870 0.088 0.000 1.033 76 L CA -0.737 54.167 54.840 0.106 0.000 0.807 76 L CB 1.673 43.771 42.059 0.064 0.000 1.209 76 L HN 0.330 nan 8.230 nan 0.000 0.423 77 V N 2.450 122.430 119.914 0.110 0.000 2.417 77 V HA 0.923 5.042 4.120 -0.001 0.000 0.291 77 V C 0.432 176.524 176.094 -0.002 0.000 1.024 77 V CA -0.199 62.134 62.300 0.056 0.000 0.861 77 V CB 1.228 33.108 31.823 0.095 0.000 0.985 77 V HN 1.000 nan 8.190 nan 0.000 0.436 78 G N 4.907 113.698 108.800 -0.014 0.000 2.490 78 G HA2 0.462 4.422 3.960 -0.001 0.000 0.308 78 G HA3 0.462 4.422 3.960 -0.001 0.000 0.308 78 G C -3.017 171.870 174.900 -0.020 0.000 1.286 78 G CA -0.523 44.561 45.100 -0.027 0.000 0.825 78 G HN 0.388 nan 8.290 nan 0.000 0.479 79 P HA 0.150 nan 4.420 nan 0.000 0.238 79 P C 0.229 177.524 177.300 -0.010 0.000 1.714 79 P CA 0.404 63.497 63.100 -0.012 0.000 0.908 79 P CB -0.320 31.376 31.700 -0.007 0.000 1.893 80 T N 2.254 116.800 114.554 -0.012 0.000 2.869 80 T HA 0.242 4.591 4.350 -0.001 0.000 0.295 80 T C -0.817 173.874 174.700 -0.014 0.000 0.987 80 T CA -1.723 60.369 62.100 -0.014 0.000 1.109 80 T CB 0.626 69.485 68.868 -0.015 0.000 0.932 80 T HN 0.118 nan 8.240 nan 0.000 0.518 81 P HA 0.103 nan 4.420 nan 0.000 0.229 81 P C 0.131 177.423 177.300 -0.013 0.000 1.160 81 P CA 0.454 63.547 63.100 -0.013 0.000 0.777 81 P CB 0.188 31.880 31.700 -0.013 0.000 0.814 82 V N -0.444 119.461 119.914 -0.015 0.000 2.969 82 V HA 0.396 4.516 4.120 -0.001 0.000 0.304 82 V C -1.523 174.562 176.094 -0.015 0.000 1.192 82 V CA -1.113 61.178 62.300 -0.014 0.000 0.962 82 V CB 2.088 33.902 31.823 -0.015 0.000 1.045 82 V HN -0.185 nan 8.190 nan 0.000 0.428 83 N N 5.418 124.110 118.700 -0.013 0.000 2.431 83 N HA 0.412 5.152 4.740 -0.001 0.000 0.265 83 N C -0.670 174.833 175.510 -0.013 0.000 1.184 83 N CA 0.411 53.453 53.050 -0.013 0.000 0.943 83 N CB 0.815 39.295 38.487 -0.012 0.000 1.080 83 N HN 0.674 nan 8.380 nan 0.000 0.477 84 I N 3.626 124.189 120.570 -0.012 0.000 2.389 84 I HA 0.278 4.447 4.170 -0.001 0.000 0.288 84 I C -0.172 175.939 176.117 -0.010 0.000 0.999 84 I CA -0.708 60.584 61.300 -0.014 0.000 1.129 84 I CB 1.531 39.520 38.000 -0.018 0.000 1.288 84 I HN 0.154 nan 8.210 nan 0.000 0.444 85 I N 5.759 126.322 120.570 -0.011 0.000 2.297 85 I HA 0.353 4.523 4.170 -0.001 0.000 0.291 85 I C 0.894 177.006 176.117 -0.009 0.000 1.033 85 I CA 0.045 61.340 61.300 -0.008 0.000 1.253 85 I CB 0.566 38.561 38.000 -0.010 0.000 1.396 85 I HN 0.601 nan 8.210 nan 0.000 0.476 86 G N 5.767 114.564 108.800 -0.004 0.000 2.537 86 G HA2 0.362 4.321 3.960 -0.001 0.000 0.297 86 G HA3 0.362 4.321 3.960 -0.001 0.000 0.297 86 G C 0.897 175.796 174.900 -0.002 0.000 1.310 86 G CA -0.521 44.575 45.100 -0.005 0.000 1.027 86 G HN 0.573 nan 8.290 nan 0.000 0.505 87 R N 0.141 120.640 120.500 -0.002 0.000 2.127 87 R HA -0.136 4.203 4.340 -0.001 0.000 0.238 87 R C 2.396 178.700 176.300 0.006 0.000 1.134 87 R CA 1.430 57.530 56.100 0.001 0.000 0.975 87 R CB -0.181 30.120 30.300 0.002 0.000 0.865 87 R HN 0.708 nan 8.270 nan 0.000 0.447 88 N N 1.187 119.893 118.700 0.010 0.000 2.272 88 N HA -0.195 4.545 4.740 -0.001 0.000 0.185 88 N C 1.510 177.030 175.510 0.016 0.000 1.014 88 N CA 1.461 54.520 53.050 0.015 0.000 0.870 88 N CB -0.200 38.299 38.487 0.020 0.000 0.975 88 N HN 0.308 nan 8.380 nan 0.000 0.433 89 L N -0.651 120.580 121.223 0.013 0.000 2.425 89 L HA 0.245 4.585 4.340 -0.001 0.000 0.215 89 L C 2.542 179.418 176.870 0.009 0.000 1.065 89 L CA 0.112 54.961 54.840 0.014 0.000 0.842 89 L CB -0.174 41.894 42.059 0.014 0.000 1.033 89 L HN -0.019 nan 8.230 nan 0.000 0.474 90 M N 0.153 119.753 119.600 0.001 0.000 2.213 90 M HA -0.162 4.318 4.480 -0.001 0.000 0.263 90 M C 2.358 178.656 176.300 -0.003 0.000 1.062 90 M CA 2.239 57.535 55.300 -0.008 0.000 1.105 90 M CB -0.515 32.078 32.600 -0.013 0.000 1.385 90 M HN 0.398 nan 8.290 nan 0.000 0.417 91 T N -1.826 112.730 114.554 0.004 0.000 2.821 91 T HA -0.165 4.185 4.350 -0.001 0.000 0.267 91 T C 1.631 176.340 174.700 0.014 0.000 1.046 91 T CA 1.089 63.194 62.100 0.008 0.000 1.139 91 T CB -0.440 68.434 68.868 0.010 0.000 0.871 91 T HN 0.485 nan 8.240 nan 0.000 0.454 92 Q N 0.998 120.809 119.800 0.019 0.000 2.224 92 Q HA 0.120 4.459 4.340 -0.001 0.000 0.203 92 Q C 2.271 178.299 176.000 0.046 0.000 0.970 92 Q CA 1.179 57.000 55.803 0.030 0.000 0.865 92 Q CB -0.445 28.311 28.738 0.031 0.000 0.922 92 Q HN 0.845 nan 8.270 nan 0.000 0.445 93 I N -3.938 116.656 120.570 0.039 0.000 3.875 93 I HA 0.380 4.550 4.170 -0.001 0.000 0.329 93 I C 0.732 176.868 176.117 0.031 0.000 1.295 93 I CA 0.296 61.632 61.300 0.060 0.000 1.129 93 I CB -0.097 37.898 38.000 -0.008 0.000 1.008 93 I HN 0.100 nan 8.210 nan 0.000 0.413 94 G N 2.018 110.832 108.800 0.022 0.000 2.273 94 G HA2 -0.224 3.736 3.960 -0.001 0.000 0.280 94 G HA3 -0.224 3.736 3.960 -0.001 0.000 0.280 94 G C 0.320 175.214 174.900 -0.009 0.000 1.047 94 G CA 0.169 45.277 45.100 0.013 0.000 0.869 94 G HN 0.957 nan 8.290 nan 0.000 0.502 95 A N 0.040 122.846 122.820 -0.023 0.000 2.363 95 A HA 0.861 5.181 4.320 -0.001 0.000 0.270 95 A C 0.782 178.356 177.584 -0.016 0.000 1.121 95 A CA 0.945 52.963 52.037 -0.032 0.000 0.800 95 A CB 0.655 19.629 19.000 -0.044 0.000 1.052 95 A HN 1.832 nan 8.150 nan 0.000 0.493 96 T N -0.051 114.495 114.554 -0.013 0.000 2.901 96 T HA 0.675 5.025 4.350 -0.001 0.000 0.293 96 T C -0.566 174.139 174.700 0.007 0.000 1.084 96 T CA -0.731 61.367 62.100 -0.004 0.000 1.008 96 T CB 0.926 69.788 68.868 -0.009 0.000 1.170 96 T HN 0.438 nan 8.240 nan 0.000 0.509 97 L N 1.759 122.999 121.223 0.027 0.000 2.309 97 L HA 0.597 4.936 4.340 -0.001 0.000 0.282 97 L C -0.672 176.245 176.870 0.079 0.000 1.036 97 L CA -0.819 54.064 54.840 0.072 0.000 0.806 97 L CB 1.291 43.419 42.059 0.116 0.000 1.220 97 L HN 0.760 nan 8.230 nan 0.000 0.429 98 N N 3.312 122.080 118.700 0.113 0.000 2.310 98 N HA 0.731 5.470 4.740 -0.001 0.000 0.292 98 N C -1.224 174.399 175.510 0.189 0.000 1.049 98 N CA -0.476 52.603 53.050 0.049 0.000 0.849 98 N CB 2.053 40.542 38.487 0.003 0.000 1.532 98 N HN 0.386 nan 8.380 nan 0.000 0.479 99 F N 0.000 119.932 119.950 -0.030 0.000 2.286 99 F HA 0.000 4.528 4.527 0.001 0.000 0.279 99 F CA 0.000 57.981 58.000 -0.031 0.000 1.383 99 F CB 0.000 38.975 39.000 -0.042 0.000 1.145 99 F HN 0.000 nan 8.300 nan 0.000 0.574