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 3ggv_1_I DATA FIRST_RESID 1 DATA SEQUENCE PQITLWQRPL VTIKIGGQLK EALLDTGADD TVLEEMSLPG RWKPKMIGGI DATA SEQUENCE GGFIKVRQYD QILIEICGHK 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 0.000 177.304 177.300 0.006 0.000 1.155 1 P CA 0.000 63.111 63.100 0.018 0.000 0.800 1 P CB 0.000 31.703 31.700 0.005 0.000 0.726 2 Q N 0.797 120.607 119.800 0.016 0.000 2.316 2 Q HA 0.739 5.078 4.340 -0.000 0.000 0.264 2 Q C -1.274 174.738 176.000 0.020 0.000 0.987 2 Q CA -0.545 55.268 55.803 0.017 0.000 0.852 2 Q CB 1.132 29.886 28.738 0.027 0.000 1.287 2 Q HN 0.384 nan 8.270 nan 0.000 0.448 3 I N 3.820 124.397 120.570 0.011 0.000 2.382 3 I HA 0.255 4.425 4.170 -0.000 0.000 0.285 3 I C 0.151 176.271 176.117 0.006 0.000 1.007 3 I CA -0.542 60.766 61.300 0.013 0.000 1.142 3 I CB 1.832 39.832 38.000 -0.001 0.000 1.289 3 I HN 0.690 nan 8.210 nan 0.000 0.453 4 T N 3.810 118.382 114.554 0.030 0.000 2.849 4 T HA 0.474 4.824 4.350 -0.000 0.000 0.284 4 T C 0.407 175.066 174.700 -0.069 0.000 1.004 4 T CA -0.559 61.536 62.100 -0.008 0.000 1.021 4 T CB 1.119 70.060 68.868 0.121 0.000 1.013 4 T HN 0.446 nan 8.240 nan 0.000 0.527 5 L N 0.430 121.494 121.223 -0.265 0.000 3.062 5 L HA 0.352 4.692 4.340 -0.000 0.000 0.255 5 L C 0.860 177.585 176.870 -0.242 0.000 1.274 5 L CA -0.670 54.032 54.840 -0.230 0.000 1.047 5 L CB -0.400 41.517 42.059 -0.237 0.000 1.402 5 L HN 0.756 nan 8.230 nan 0.000 0.550 6 W N 0.153 121.450 121.300 -0.006 0.000 2.443 6 W HA 0.023 4.683 4.660 -0.000 0.000 0.296 6 W C 1.571 178.087 176.519 -0.006 0.000 1.202 6 W CA 0.098 57.438 57.345 -0.007 0.000 1.312 6 W CB -0.142 29.315 29.460 -0.005 0.000 1.120 6 W HN 0.173 nan 8.180 nan 0.000 0.536 7 Q N 0.031 119.957 119.800 0.210 0.000 2.177 7 Q HA 0.352 4.692 4.340 -0.000 0.000 0.183 7 Q C 0.061 176.097 176.000 0.060 0.000 1.040 7 Q CA -0.726 55.145 55.803 0.113 0.000 1.089 7 Q CB 0.406 29.198 28.738 0.089 0.000 1.130 7 Q HN -0.134 nan 8.270 nan 0.000 0.575 8 R N 1.555 122.078 120.500 0.038 0.000 2.539 8 R HA 0.152 4.492 4.340 -0.000 0.000 0.275 8 R C -1.960 174.348 176.300 0.014 0.000 1.077 8 R CA -1.404 54.706 56.100 0.016 0.000 1.097 8 R CB 0.241 30.548 30.300 0.012 0.000 1.018 8 R HN 0.384 nan 8.270 nan 0.000 0.483 9 P HA 0.002 nan 4.420 nan 0.000 0.232 9 P C -0.775 176.526 177.300 0.002 0.000 1.738 9 P CA -0.079 63.021 63.100 -0.000 0.000 0.948 9 P CB 0.051 31.743 31.700 -0.013 0.000 1.943 10 L N 1.687 122.915 121.223 0.008 0.000 2.397 10 L HA 0.354 4.694 4.340 -0.000 0.000 0.271 10 L C 0.294 177.169 176.870 0.008 0.000 1.148 10 L CA -0.124 54.720 54.840 0.007 0.000 0.825 10 L CB 1.130 43.195 42.059 0.010 0.000 1.117 10 L HN -0.015 nan 8.230 nan 0.000 0.456 11 V N 2.464 122.381 119.914 0.005 0.000 3.216 11 V HA 0.408 4.528 4.120 -0.000 0.000 0.302 11 V C -0.482 175.617 176.094 0.007 0.000 1.286 11 V CA -0.641 61.663 62.300 0.007 0.000 1.048 11 V CB 2.807 34.632 31.823 0.002 0.000 1.081 11 V HN 0.798 nan 8.190 nan 0.000 0.442 12 T N 4.074 118.635 114.554 0.011 0.000 2.845 12 T HA 0.740 5.090 4.350 -0.000 0.000 0.288 12 T C -0.596 174.112 174.700 0.014 0.000 0.980 12 T CA -0.057 62.050 62.100 0.012 0.000 1.071 12 T CB 0.197 69.074 68.868 0.014 0.000 0.941 12 T HN 0.630 nan 8.240 nan 0.000 0.487 13 I N 0.634 121.209 120.570 0.009 0.000 2.994 13 I HA 0.709 4.879 4.170 -0.000 0.000 0.306 13 I C -1.065 175.055 176.117 0.005 0.000 1.195 13 I CA -1.205 60.101 61.300 0.009 0.000 1.001 13 I CB 2.381 40.384 38.000 0.004 0.000 1.244 13 I HN 0.304 nan 8.210 nan 0.000 0.437 14 K N 4.475 124.878 120.400 0.005 0.000 2.324 14 K HA 0.749 5.069 4.320 -0.000 0.000 0.253 14 K C -1.439 175.157 176.600 -0.007 0.000 0.932 14 K CA -0.674 55.613 56.287 -0.001 0.000 0.799 14 K CB 2.613 35.114 32.500 0.002 0.000 1.154 14 K HN 0.594 nan 8.250 nan 0.000 0.425 15 I N 0.819 121.379 120.570 -0.016 0.000 2.497 15 I HA 0.224 4.394 4.170 -0.000 0.000 0.284 15 I C 0.448 176.548 176.117 -0.027 0.000 1.060 15 I CA -0.790 60.495 61.300 -0.025 0.000 1.071 15 I CB 1.879 39.854 38.000 -0.042 0.000 1.216 15 I HN 0.848 nan 8.210 nan 0.000 0.442 16 G N 4.202 112.989 108.800 -0.022 0.000 2.371 16 G HA2 -0.015 3.945 3.960 -0.000 0.000 0.299 16 G HA3 -0.015 3.945 3.960 -0.000 0.000 0.299 16 G C 1.017 175.908 174.900 -0.016 0.000 1.014 16 G CA 0.757 45.845 45.100 -0.020 0.000 1.097 16 G HN 1.608 nan 8.290 nan 0.000 0.512 17 G N -1.207 107.586 108.800 -0.012 0.000 2.498 17 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.229 17 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.229 17 G C 0.535 175.429 174.900 -0.010 0.000 1.156 17 G CA 0.917 46.012 45.100 -0.009 0.000 0.680 17 G HN 1.299 nan 8.290 nan 0.000 0.512 18 Q N 0.310 120.102 119.800 -0.014 0.000 2.314 18 Q HA 0.641 4.981 4.340 -0.000 0.000 0.258 18 Q C -0.236 175.756 176.000 -0.012 0.000 0.954 18 Q CA -0.445 55.350 55.803 -0.014 0.000 0.890 18 Q CB 1.906 30.633 28.738 -0.019 0.000 1.210 18 Q HN 0.376 nan 8.270 nan 0.000 0.410 19 L N 3.017 124.235 121.223 -0.008 0.000 2.276 19 L HA 0.315 4.655 4.340 -0.000 0.000 0.286 19 L C -0.709 176.157 176.870 -0.007 0.000 1.061 19 L CA 0.531 55.368 54.840 -0.005 0.000 0.807 19 L CB 0.502 42.559 42.059 -0.002 0.000 1.177 19 L HN 0.515 nan 8.230 nan 0.000 0.429 20 K N 2.802 123.198 120.400 -0.006 0.000 2.409 20 K HA 0.530 4.850 4.320 -0.000 0.000 0.252 20 K C -1.365 175.233 176.600 -0.004 0.000 1.036 20 K CA -0.875 55.408 56.287 -0.008 0.000 0.871 20 K CB 1.854 34.346 32.500 -0.013 0.000 1.374 20 K HN 0.492 nan 8.250 nan 0.000 0.459 21 E N 0.498 120.696 120.200 -0.004 0.000 2.210 21 E HA 0.642 4.992 4.350 -0.000 0.000 0.266 21 E C -1.839 174.759 176.600 -0.003 0.000 0.883 21 E CA -0.721 55.678 56.400 -0.001 0.000 0.761 21 E CB 1.677 31.377 29.700 -0.000 0.000 1.156 21 E HN 0.627 nan 8.360 nan 0.000 0.412 22 A N 3.672 126.491 122.820 -0.002 0.000 2.594 22 A HA 0.545 4.865 4.320 -0.000 0.000 0.291 22 A C -1.848 175.734 177.584 -0.002 0.000 1.105 22 A CA -0.761 51.274 52.037 -0.003 0.000 0.694 22 A CB 1.345 20.343 19.000 -0.004 0.000 1.291 22 A HN 0.557 nan 8.150 nan 0.000 0.410 23 L N 0.900 122.121 121.223 -0.004 0.000 2.276 23 L HA 0.500 4.840 4.340 -0.000 0.000 0.286 23 L C -0.853 176.013 176.870 -0.007 0.000 1.061 23 L CA -0.395 54.442 54.840 -0.005 0.000 0.807 23 L CB 0.853 42.909 42.059 -0.004 0.000 1.177 23 L HN 0.580 nan 8.230 nan 0.000 0.429 24 L N 5.115 126.332 121.223 -0.010 0.000 2.407 24 L HA 0.241 4.581 4.340 -0.000 0.000 0.282 24 L C -0.341 176.521 176.870 -0.014 0.000 1.110 24 L CA 0.379 55.210 54.840 -0.014 0.000 0.863 24 L CB 0.092 42.139 42.059 -0.019 0.000 1.207 24 L HN 0.500 nan 8.230 nan 0.000 0.454 25 D N 1.156 121.549 120.400 -0.012 0.000 2.438 25 D HA 0.135 4.775 4.640 -0.000 0.000 0.257 25 D C 1.274 177.569 176.300 -0.009 0.000 1.148 25 D CA -0.096 53.897 54.000 -0.011 0.000 0.902 25 D CB 1.087 41.882 40.800 -0.007 0.000 1.062 25 D HN 0.594 nan 8.370 nan 0.000 0.518 26 T N -0.241 114.306 114.554 -0.012 0.000 2.929 26 T HA -0.037 4.313 4.350 -0.000 0.000 0.271 26 T C 1.720 176.416 174.700 -0.006 0.000 1.085 26 T CA 0.812 62.907 62.100 -0.008 0.000 1.125 26 T CB -0.081 68.783 68.868 -0.007 0.000 0.874 26 T HN 0.300 nan 8.240 nan 0.000 0.494 27 G N 0.612 109.407 108.800 -0.009 0.000 3.124 27 G HA2 0.511 4.471 3.960 -0.000 0.000 0.212 27 G HA3 0.511 4.471 3.960 -0.000 0.000 0.212 27 G C 0.293 175.192 174.900 -0.003 0.000 1.181 27 G CA 0.010 45.105 45.100 -0.008 0.000 0.803 27 G HN 0.860 nan 8.290 nan 0.000 0.529 28 A N 0.010 122.829 122.820 -0.001 0.000 2.343 28 A HA 0.572 4.891 4.320 -0.000 0.000 0.316 28 A C 0.469 178.057 177.584 0.006 0.000 1.104 28 A CA -0.527 51.513 52.037 0.004 0.000 0.768 28 A CB 1.237 20.240 19.000 0.005 0.000 1.213 28 A HN 0.013 nan 8.150 nan 0.000 0.456 29 D N 0.870 121.275 120.400 0.008 0.000 2.144 29 D HA -0.015 4.625 4.640 -0.000 0.000 0.200 29 D C -0.210 176.099 176.300 0.014 0.000 0.978 29 D CA 1.684 55.690 54.000 0.010 0.000 0.833 29 D CB 0.161 40.968 40.800 0.011 0.000 0.961 29 D HN 0.617 nan 8.370 nan 0.000 0.470 30 D N -1.079 119.331 120.400 0.016 0.000 2.350 30 D HA 0.306 4.946 4.640 -0.000 0.000 0.238 30 D C -0.547 175.765 176.300 0.019 0.000 0.989 30 D CA -0.353 53.660 54.000 0.021 0.000 0.921 30 D CB 1.538 42.354 40.800 0.027 0.000 1.297 30 D HN -0.311 nan 8.370 nan 0.000 0.490 31 T N 0.601 115.169 114.554 0.022 0.000 2.743 31 T HA 0.438 4.787 4.350 -0.000 0.000 0.293 31 T C -0.583 174.130 174.700 0.022 0.000 0.945 31 T CA -0.436 61.675 62.100 0.018 0.000 1.030 31 T CB 0.685 69.563 68.868 0.018 0.000 0.912 31 T HN 0.137 nan 8.240 nan 0.000 0.483 32 V N 6.865 126.787 119.914 0.015 0.000 2.443 32 V HA 0.614 4.734 4.120 -0.000 0.000 0.293 32 V C -0.980 175.115 176.094 0.002 0.000 1.021 32 V CA -0.818 61.490 62.300 0.013 0.000 0.848 32 V CB 0.784 32.616 31.823 0.015 0.000 0.998 32 V HN 0.772 nan 8.190 nan 0.000 0.424 33 L N 5.080 126.300 121.223 -0.004 0.000 2.352 33 L HA 0.626 4.966 4.340 -0.000 0.000 0.269 33 L C 0.557 177.413 176.870 -0.024 0.000 1.034 33 L CA -0.803 54.026 54.840 -0.018 0.000 0.806 33 L CB 1.499 43.538 42.059 -0.033 0.000 1.244 33 L HN 0.620 nan 8.230 nan 0.000 0.447 34 E N 0.484 120.668 120.200 -0.027 0.000 2.408 34 E HA 0.018 4.368 4.350 -0.000 0.000 0.259 34 E C -0.556 176.019 176.600 -0.042 0.000 1.110 34 E CA -0.459 55.923 56.400 -0.030 0.000 0.929 34 E CB 0.482 30.166 29.700 -0.026 0.000 0.971 34 E HN 0.356 nan 8.360 nan 0.000 0.438 35 E N 1.695 121.869 120.200 -0.043 0.000 2.608 35 E HA -0.005 4.345 4.350 -0.000 0.000 0.259 35 E C -0.453 176.114 176.600 -0.055 0.000 0.951 35 E CA 0.870 57.238 56.400 -0.053 0.000 0.945 35 E CB 0.107 29.778 29.700 -0.049 0.000 0.916 35 E HN 0.443 nan 8.360 nan 0.000 0.477 36 M N 0.623 120.181 119.600 -0.071 0.000 2.956 36 M HA 0.392 4.872 4.480 -0.000 0.000 0.272 36 M C -1.319 174.922 176.300 -0.099 0.000 1.132 36 M CA -0.833 54.422 55.300 -0.077 0.000 0.805 36 M CB 1.327 33.876 32.600 -0.083 0.000 1.639 36 M HN 0.176 nan 8.290 nan 0.000 0.520 37 S N 1.468 117.116 115.700 -0.086 0.000 2.586 37 S HA 0.863 5.332 4.470 -0.000 0.000 0.274 37 S C -0.713 173.790 174.600 -0.161 0.000 1.281 37 S CA -0.680 57.472 58.200 -0.080 0.000 1.035 37 S CB 0.909 64.088 63.200 -0.034 0.000 0.962 37 S HN 0.539 nan 8.310 nan 0.000 0.512 38 L N 2.094 123.197 121.223 -0.200 0.000 2.482 38 L HA 0.350 4.690 4.340 -0.000 0.000 0.263 38 L C -1.859 174.975 176.870 -0.061 0.000 0.957 38 L CA -1.851 52.805 54.840 -0.307 0.000 0.836 38 L CB 1.931 43.449 42.059 -0.902 0.000 1.324 38 L HN 0.462 nan 8.230 nan 0.000 0.406 39 P HA -0.203 nan 4.420 nan 0.000 0.230 39 P C 0.717 178.141 177.300 0.206 0.000 0.895 39 P CA 1.246 64.398 63.100 0.087 0.000 1.085 39 P CB -0.175 31.558 31.700 0.056 0.000 0.664 40 G N -0.312 108.628 108.800 0.232 0.000 2.379 40 G HA2 0.065 4.025 3.960 -0.000 0.000 0.287 40 G HA3 0.065 4.025 3.960 -0.000 0.000 0.287 40 G C 0.111 175.162 174.900 0.251 0.000 1.422 40 G CA -0.161 45.069 45.100 0.217 0.000 1.081 40 G HN 0.445 nan 8.290 nan 0.000 0.569 41 R N -0.522 120.046 120.500 0.113 0.000 2.583 41 R HA 0.351 4.691 4.340 -0.000 0.000 0.268 41 R C -0.352 175.923 176.300 -0.043 0.000 1.101 41 R CA -0.309 55.778 56.100 -0.022 0.000 1.180 41 R CB 0.541 30.771 30.300 -0.117 0.000 1.128 41 R HN 0.828 nan 8.270 nan 0.000 0.568 42 W N -0.613 120.533 121.300 -0.256 0.000 3.372 42 W HA 0.522 5.182 4.660 -0.000 0.000 0.315 42 W C -1.666 174.703 176.519 -0.250 0.000 1.223 42 W CA -1.099 55.981 57.345 -0.443 0.000 1.202 42 W CB 0.942 29.862 29.460 -0.900 0.000 1.367 42 W HN 0.423 nan 8.180 nan 0.000 0.531 43 K N 3.249 123.740 120.400 0.151 0.000 2.203 43 K HA 0.498 4.818 4.320 -0.000 0.000 0.251 43 K C -2.318 174.468 176.600 0.310 0.000 0.944 43 K CA -1.758 54.614 56.287 0.142 0.000 0.829 43 K CB 1.922 34.443 32.500 0.036 0.000 1.125 43 K HN 0.050 nan 8.250 nan 0.000 0.430 44 P HA 0.001 nan 4.420 nan 0.000 0.270 44 P C -1.092 176.274 177.300 0.110 0.000 1.223 44 P CA -0.078 63.146 63.100 0.207 0.000 0.785 44 P CB 0.661 32.471 31.700 0.183 0.000 0.923 45 K N 1.811 122.258 120.400 0.078 0.000 2.557 45 K HA 0.356 4.676 4.320 -0.000 0.000 0.257 45 K C -0.941 175.698 176.600 0.064 0.000 0.933 45 K CA -0.678 55.648 56.287 0.065 0.000 0.820 45 K CB 1.460 33.994 32.500 0.057 0.000 1.330 45 K HN 0.342 nan 8.250 nan 0.000 0.432 46 M N 5.092 124.741 119.600 0.082 0.000 2.233 46 M HA 0.423 4.903 4.480 -0.000 0.000 0.355 46 M C -0.031 176.336 176.300 0.112 0.000 1.191 46 M CA -0.609 54.760 55.300 0.115 0.000 1.101 46 M CB 0.491 33.200 32.600 0.180 0.000 1.592 46 M HN 0.543 nan 8.290 nan 0.000 0.461 47 I N -0.214 120.430 120.570 0.122 0.000 2.499 47 I HA 0.763 4.933 4.170 -0.000 0.000 0.288 47 I C -0.012 176.189 176.117 0.141 0.000 1.048 47 I CA -0.813 60.549 61.300 0.102 0.000 1.062 47 I CB 1.941 39.980 38.000 0.065 0.000 1.238 47 I HN 0.631 nan 8.210 nan 0.000 0.426 48 G N 3.253 112.118 108.800 0.107 0.000 2.348 48 G HA2 0.671 4.631 3.960 -0.000 0.000 0.312 48 G HA3 0.671 4.631 3.960 -0.000 0.000 0.312 48 G C -0.175 174.757 174.900 0.052 0.000 1.126 48 G CA -0.256 44.904 45.100 0.099 0.000 0.865 48 G HN 0.989 nan 8.290 nan 0.000 0.474 49 G N 0.463 109.299 108.800 0.059 0.000 3.356 49 G HA2 0.366 4.326 3.960 -0.000 0.000 0.178 49 G HA3 0.366 4.326 3.960 -0.000 0.000 0.178 49 G C 0.844 175.760 174.900 0.027 0.000 1.175 49 G CA -0.318 44.801 45.100 0.033 0.000 0.840 49 G HN 0.418 nan 8.290 nan 0.000 0.658 50 I N 1.229 121.813 120.570 0.024 0.000 2.233 50 I HA 0.021 4.191 4.170 -0.000 0.000 0.243 50 I C 2.532 178.667 176.117 0.029 0.000 1.093 50 I CA 1.752 63.063 61.300 0.018 0.000 1.380 50 I CB -0.699 37.308 38.000 0.011 0.000 1.067 50 I HN 0.437 nan 8.210 nan 0.000 0.413 51 G N -0.475 108.351 108.800 0.043 0.000 3.371 51 G HA2 0.458 4.418 3.960 -0.000 0.000 0.248 51 G HA3 0.458 4.418 3.960 -0.000 0.000 0.248 51 G C 0.682 175.639 174.900 0.095 0.000 1.161 51 G CA 0.564 45.696 45.100 0.053 0.000 0.796 51 G HN 0.652 nan 8.290 nan 0.000 0.539 52 G N -0.053 108.827 108.800 0.133 0.000 2.217 52 G HA2 0.367 4.327 3.960 -0.000 0.000 0.173 52 G HA3 0.367 4.327 3.960 -0.000 0.000 0.173 52 G C -0.780 174.370 174.900 0.416 0.000 1.324 52 G CA -0.252 45.028 45.100 0.299 0.000 1.225 52 G HN 0.890 nan 8.290 nan 0.000 0.494 53 F N -0.034 119.916 119.950 -0.001 0.000 2.643 53 F HA 0.914 5.441 4.527 -0.000 0.000 0.314 53 F C -0.295 175.505 175.800 -0.001 0.000 1.096 53 F CA -2.485 55.515 58.000 0.000 0.000 0.953 53 F CB 0.789 39.791 39.000 0.002 0.000 1.345 53 F HN 0.958 nan 8.300 nan 0.000 0.468 54 I N -1.323 119.297 120.570 0.083 0.000 2.994 54 I HA 0.612 4.782 4.170 -0.000 0.000 0.306 54 I C -0.972 175.135 176.117 -0.018 0.000 1.195 54 I CA -1.398 59.882 61.300 -0.034 0.000 1.001 54 I CB 2.415 40.405 38.000 -0.017 0.000 1.244 54 I HN 0.484 nan 8.210 nan 0.000 0.437 55 K N 2.997 123.364 120.400 -0.055 0.000 2.378 55 K HA 0.459 4.779 4.320 -0.000 0.000 0.288 55 K C -0.425 176.153 176.600 -0.037 0.000 1.057 55 K CA -0.091 56.173 56.287 -0.037 0.000 0.971 55 K CB 0.778 33.245 32.500 -0.054 0.000 0.975 55 K HN 0.550 nan 8.250 nan 0.000 0.475 56 V N 0.508 120.407 119.914 -0.024 0.000 3.141 56 V HA 0.644 4.764 4.120 -0.000 0.000 0.312 56 V C -0.855 175.197 176.094 -0.070 0.000 1.157 56 V CA -1.284 60.990 62.300 -0.043 0.000 1.041 56 V CB 2.161 33.980 31.823 -0.006 0.000 1.071 56 V HN 0.594 nan 8.190 nan 0.000 0.441 57 R N 1.329 121.758 120.500 -0.118 0.000 2.437 57 R HA 0.507 4.847 4.340 -0.000 0.000 0.310 57 R C -0.644 175.612 176.300 -0.073 0.000 0.955 57 R CA -0.360 55.615 56.100 -0.208 0.000 0.851 57 R CB 1.757 31.665 30.300 -0.654 0.000 1.161 57 R HN 0.908 nan 8.270 nan 0.000 0.446 58 Q N 3.252 123.034 119.800 -0.029 0.000 2.274 58 Q HA 0.236 4.576 4.340 -0.000 0.000 0.256 58 Q C -1.375 174.587 176.000 -0.063 0.000 0.927 58 Q CA -0.388 55.430 55.803 0.025 0.000 0.939 58 Q CB 0.746 29.515 28.738 0.052 0.000 1.201 58 Q HN 0.550 nan 8.270 nan 0.000 0.426 59 Y N 2.460 122.817 120.300 0.094 0.000 2.364 59 Y HA 0.312 4.862 4.550 -0.000 0.000 0.340 59 Y C -0.385 175.555 175.900 0.067 0.000 0.975 59 Y CA -0.908 57.252 58.100 0.099 0.000 1.089 59 Y CB 1.656 40.162 38.460 0.076 0.000 1.192 59 Y HN 0.647 nan 8.280 nan 0.000 0.454 60 D N 1.585 122.102 120.400 0.196 0.000 2.388 60 D HA 0.156 4.796 4.640 -0.000 0.000 0.254 60 D C -0.121 176.249 176.300 0.115 0.000 1.111 60 D CA -0.208 53.867 54.000 0.125 0.000 0.993 60 D CB 0.647 41.496 40.800 0.081 0.000 1.118 60 D HN 0.431 nan 8.370 nan 0.000 0.502 61 Q N -0.114 119.734 119.800 0.079 0.000 2.435 61 Q HA -0.172 4.168 4.340 -0.000 0.000 0.312 61 Q C -0.719 175.317 176.000 0.060 0.000 1.333 61 Q CA 0.667 56.507 55.803 0.061 0.000 0.883 61 Q CB -0.897 27.873 28.738 0.053 0.000 1.170 61 Q HN 0.385 nan 8.270 nan 0.000 0.443 62 I N 1.131 121.736 120.570 0.059 0.000 2.359 62 I HA 0.222 4.392 4.170 -0.000 0.000 0.294 62 I C 0.532 176.662 176.117 0.023 0.000 0.987 62 I CA -1.000 60.322 61.300 0.037 0.000 1.225 62 I CB 1.184 39.200 38.000 0.026 0.000 1.366 62 I HN 0.115 nan 8.210 nan 0.000 0.466 63 L N 8.440 129.671 121.223 0.013 0.000 2.276 63 L HA 0.547 4.887 4.340 -0.000 0.000 0.286 63 L C -0.634 176.238 176.870 0.004 0.000 1.061 63 L CA 0.284 55.131 54.840 0.012 0.000 0.807 63 L CB 0.458 42.523 42.059 0.011 0.000 1.177 63 L HN 0.392 nan 8.230 nan 0.000 0.429 64 I N 3.956 124.531 120.570 0.009 0.000 2.646 64 I HA 0.390 4.560 4.170 -0.000 0.000 0.299 64 I C -0.512 175.616 176.117 0.018 0.000 1.036 64 I CA -0.664 60.640 61.300 0.006 0.000 1.074 64 I CB 2.260 40.262 38.000 0.004 0.000 1.258 64 I HN 0.636 nan 8.210 nan 0.000 0.430 65 E N 5.812 126.023 120.200 0.019 0.000 2.102 65 E HA 0.447 4.797 4.350 -0.000 0.000 0.263 65 E C -1.370 175.255 176.600 0.041 0.000 0.894 65 E CA -0.649 55.770 56.400 0.033 0.000 0.746 65 E CB 0.986 30.699 29.700 0.023 0.000 1.129 65 E HN 0.357 nan 8.360 nan 0.000 0.416 66 I N 4.568 125.174 120.570 0.060 0.000 2.297 66 I HA 0.145 4.315 4.170 -0.000 0.000 0.291 66 I C 0.306 176.477 176.117 0.091 0.000 1.033 66 I CA -0.182 61.148 61.300 0.049 0.000 1.253 66 I CB 1.280 39.291 38.000 0.019 0.000 1.396 66 I HN 0.755 nan 8.210 nan 0.000 0.476 67 C N 5.165 124.511 119.300 0.077 0.000 4.358 67 C HA -0.180 4.280 4.460 -0.000 0.000 0.287 67 C C 1.537 176.647 174.990 0.202 0.000 1.414 67 C CA 0.955 60.031 59.018 0.096 0.000 1.949 67 C CB -2.042 25.726 27.740 0.047 0.000 1.274 67 C HN 1.290 nan 8.230 nan 0.000 0.793 68 G N -1.970 106.933 108.800 0.173 0.000 2.391 68 G HA2 -0.101 3.859 3.960 -0.000 0.000 0.204 68 G HA3 -0.101 3.859 3.960 -0.000 0.000 0.204 68 G C -0.204 174.706 174.900 0.016 0.000 1.012 68 G CA 0.266 45.430 45.100 0.107 0.000 0.651 68 G HN 0.893 nan 8.290 nan 0.000 0.494 69 H N 1.288 120.360 119.070 0.003 0.000 2.466 69 H HA 0.436 4.992 4.556 -0.000 0.000 0.338 69 H C -0.276 175.054 175.328 0.003 0.000 1.091 69 H CA -0.650 55.400 56.048 0.003 0.000 1.207 69 H CB 1.458 31.222 29.762 0.004 0.000 1.466 69 H HN 0.094 nan 8.280 nan 0.000 0.493 70 K N 1.777 122.231 120.400 0.089 0.000 2.298 70 K HA 0.482 4.802 4.320 -0.000 0.000 0.280 70 K C -0.538 176.097 176.600 0.059 0.000 1.032 70 K CA -0.322 55.998 56.287 0.054 0.000 0.958 70 K CB 0.946 33.461 32.500 0.025 0.000 0.978 70 K HN 0.623 nan 8.250 nan 0.000 0.472 71 A N 4.141 126.987 122.820 0.044 0.000 2.427 71 A HA 0.548 4.868 4.320 -0.000 0.000 0.298 71 A C -0.897 176.704 177.584 0.027 0.000 1.036 71 A CA -0.770 51.288 52.037 0.035 0.000 0.701 71 A CB 0.713 19.733 19.000 0.033 0.000 1.250 71 A HN 0.671 nan 8.150 nan 0.000 0.412 72 I N 1.685 122.270 120.570 0.026 0.000 2.493 72 I HA 0.798 4.968 4.170 -0.000 0.000 0.298 72 I C 0.735 176.870 176.117 0.029 0.000 0.998 72 I CA -0.063 61.253 61.300 0.026 0.000 1.137 72 I CB 2.288 40.303 38.000 0.025 0.000 1.310 72 I HN 1.009 nan 8.210 nan 0.000 0.445 73 G N 2.562 111.383 108.800 0.034 0.000 2.324 73 G HA2 0.122 4.082 3.960 -0.000 0.000 0.293 73 G HA3 0.122 4.082 3.960 -0.000 0.000 0.293 73 G C -1.148 173.784 174.900 0.053 0.000 1.297 73 G CA -0.843 44.281 45.100 0.040 0.000 0.853 73 G HN 0.385 nan 8.290 nan 0.000 0.535 74 T N 0.432 115.021 114.554 0.058 0.000 2.853 74 T HA 0.442 4.792 4.350 -0.000 0.000 0.298 74 T C 0.232 174.979 174.700 0.077 0.000 0.978 74 T CA 0.267 62.414 62.100 0.078 0.000 1.152 74 T CB 0.729 69.639 68.868 0.069 0.000 0.914 74 T HN 0.678 nan 8.240 nan 0.000 0.539 75 V N 5.756 125.734 119.914 0.108 0.000 2.555 75 V HA 0.495 4.615 4.120 -0.000 0.000 0.302 75 V C -0.061 176.113 176.094 0.134 0.000 1.038 75 V CA -0.906 61.446 62.300 0.086 0.000 0.887 75 V CB 1.791 33.639 31.823 0.041 0.000 0.991 75 V HN 0.688 nan 8.190 nan 0.000 0.434 76 L N 4.559 125.835 121.223 0.088 0.000 2.317 76 L HA 0.723 5.063 4.340 -0.000 0.000 0.281 76 L C -0.794 176.113 176.870 0.062 0.000 1.024 76 L CA -0.851 54.044 54.840 0.092 0.000 0.810 76 L CB 1.933 44.026 42.059 0.057 0.000 1.240 76 L HN 0.332 nan 8.230 nan 0.000 0.427 77 V N 1.450 121.406 119.914 0.069 0.000 2.495 77 V HA 0.964 5.084 4.120 -0.000 0.000 0.298 77 V C 0.308 176.381 176.094 -0.035 0.000 1.031 77 V CA -0.314 61.993 62.300 0.011 0.000 0.871 77 V CB 1.329 33.167 31.823 0.024 0.000 0.988 77 V HN 1.016 nan 8.190 nan 0.000 0.432 78 G N 4.865 113.641 108.800 -0.041 0.000 2.320 78 G HA2 0.500 4.460 3.960 -0.000 0.000 0.296 78 G HA3 0.500 4.460 3.960 -0.000 0.000 0.296 78 G C -3.413 171.465 174.900 -0.037 0.000 1.306 78 G CA -0.716 44.355 45.100 -0.049 0.000 0.836 78 G HN 0.432 nan 8.290 nan 0.000 0.517 79 P HA 0.309 nan 4.420 nan 0.000 0.247 79 P C -0.326 176.961 177.300 -0.020 0.000 1.756 79 P CA 0.109 63.191 63.100 -0.030 0.000 1.117 79 P CB 0.701 32.381 31.700 -0.034 0.000 1.869 80 T N 2.471 117.015 114.554 -0.017 0.000 2.823 80 T HA 0.405 4.754 4.350 -0.000 0.000 0.279 80 T C -1.455 173.239 174.700 -0.010 0.000 0.998 80 T CA -2.526 59.568 62.100 -0.010 0.000 0.994 80 T CB 1.071 69.935 68.868 -0.006 0.000 0.960 80 T HN 0.011 nan 8.240 nan 0.000 0.448 81 P HA 0.006 nan 4.420 nan 0.000 0.221 81 P C 0.167 177.463 177.300 -0.006 0.000 1.145 81 P CA 0.738 63.834 63.100 -0.006 0.000 0.795 81 P CB -0.075 31.623 31.700 -0.004 0.000 0.775 82 V N -2.850 117.061 119.914 -0.006 0.000 3.181 82 V HA 0.430 4.550 4.120 -0.000 0.000 0.308 82 V C -0.373 175.717 176.094 -0.007 0.000 1.214 82 V CA -1.373 60.924 62.300 -0.006 0.000 1.053 82 V CB 1.599 33.420 31.823 -0.003 0.000 1.069 82 V HN -0.194 nan 8.190 nan 0.000 0.441 83 N N 1.169 119.864 118.700 -0.007 0.000 2.472 83 N HA 0.601 5.341 4.740 -0.000 0.000 0.277 83 N C -1.026 174.481 175.510 -0.005 0.000 1.081 83 N CA -0.010 53.036 53.050 -0.008 0.000 0.973 83 N CB 1.752 40.233 38.487 -0.010 0.000 1.105 83 N HN 0.621 nan 8.380 nan 0.000 0.470 84 I N 3.135 123.703 120.570 -0.003 0.000 2.389 84 I HA 0.278 4.448 4.170 -0.000 0.000 0.288 84 I C -0.179 175.938 176.117 0.000 0.000 0.999 84 I CA -0.681 60.618 61.300 -0.001 0.000 1.129 84 I CB 1.487 39.488 38.000 0.002 0.000 1.288 84 I HN 0.191 nan 8.210 nan 0.000 0.444 85 I N 5.904 126.473 120.570 -0.002 0.000 2.291 85 I HA 0.348 4.518 4.170 -0.000 0.000 0.290 85 I C 0.915 177.032 176.117 -0.001 0.000 1.050 85 I CA -0.006 61.293 61.300 -0.001 0.000 1.245 85 I CB 0.282 38.280 38.000 -0.004 0.000 1.405 85 I HN 0.594 nan 8.210 nan 0.000 0.478 86 G N 5.503 114.305 108.800 0.004 0.000 2.543 86 G HA2 0.354 4.314 3.960 -0.000 0.000 0.290 86 G HA3 0.354 4.314 3.960 -0.000 0.000 0.290 86 G C 0.893 175.795 174.900 0.004 0.000 1.310 86 G CA -0.499 44.604 45.100 0.004 0.000 1.025 86 G HN 0.569 nan 8.290 nan 0.000 0.502 87 R N 0.126 120.628 120.500 0.004 0.000 2.096 87 R HA -0.139 4.201 4.340 -0.000 0.000 0.235 87 R C 2.496 178.800 176.300 0.006 0.000 1.127 87 R CA 1.494 57.596 56.100 0.003 0.000 0.968 87 R CB -0.215 30.088 30.300 0.004 0.000 0.861 87 R HN 0.703 nan 8.270 nan 0.000 0.440 88 N N 1.235 119.942 118.700 0.011 0.000 2.247 88 N HA -0.218 4.522 4.740 -0.000 0.000 0.189 88 N C 1.374 176.893 175.510 0.014 0.000 1.009 88 N CA 1.620 54.679 53.050 0.014 0.000 0.872 88 N CB -0.200 38.299 38.487 0.020 0.000 0.980 88 N HN 0.332 nan 8.380 nan 0.000 0.436 89 L N -0.512 120.718 121.223 0.011 0.000 2.388 89 L HA 0.210 4.550 4.340 -0.000 0.000 0.209 89 L C 2.451 179.323 176.870 0.004 0.000 1.061 89 L CA -0.005 54.842 54.840 0.011 0.000 0.834 89 L CB -0.189 41.876 42.059 0.011 0.000 1.029 89 L HN -0.015 nan 8.230 nan 0.000 0.473 90 L N 0.343 121.565 121.223 -0.003 0.000 2.013 90 L HA -0.238 4.102 4.340 -0.000 0.000 0.212 90 L C 2.867 179.729 176.870 -0.012 0.000 1.073 90 L CA 2.198 57.030 54.840 -0.013 0.000 0.753 90 L CB -1.229 40.822 42.059 -0.014 0.000 0.890 90 L HN 0.454 nan 8.230 nan 0.000 0.432 91 T N -3.297 111.255 114.554 -0.003 0.000 2.699 91 T HA -0.254 4.096 4.350 -0.000 0.000 0.268 91 T C 1.856 176.559 174.700 0.005 0.000 1.036 91 T CA 1.126 63.226 62.100 -0.000 0.000 1.147 91 T CB -0.328 68.542 68.868 0.004 0.000 0.862 91 T HN 0.252 nan 8.240 nan 0.000 0.446 92 Q N 1.360 121.166 119.800 0.010 0.000 2.224 92 Q HA 0.073 4.413 4.340 -0.000 0.000 0.203 92 Q C 2.296 178.314 176.000 0.029 0.000 0.970 92 Q CA 1.060 56.875 55.803 0.020 0.000 0.865 92 Q CB -0.491 28.260 28.738 0.023 0.000 0.922 92 Q HN 0.933 nan 8.270 nan 0.000 0.445 93 I N -3.783 116.797 120.570 0.017 0.000 3.861 93 I HA 0.393 4.563 4.170 -0.000 0.000 0.329 93 I C 0.834 176.937 176.117 -0.023 0.000 1.321 93 I CA 0.423 61.732 61.300 0.016 0.000 1.126 93 I CB -0.020 37.964 38.000 -0.027 0.000 1.018 93 I HN 0.057 nan 8.210 nan 0.000 0.407 94 G N 0.992 109.787 108.800 -0.008 0.000 2.272 94 G HA2 -0.300 3.660 3.960 -0.000 0.000 0.280 94 G HA3 -0.300 3.660 3.960 -0.000 0.000 0.280 94 G C 0.082 174.960 174.900 -0.037 0.000 1.067 94 G CA 0.074 45.168 45.100 -0.011 0.000 0.902 94 G HN 0.661 nan 8.290 nan 0.000 0.500 95 C N 2.007 121.282 119.300 -0.042 0.000 2.285 95 C HA 0.875 5.335 4.460 -0.000 0.000 0.335 95 C C 0.938 175.912 174.990 -0.026 0.000 1.267 95 C CA 0.462 59.451 59.018 -0.048 0.000 1.762 95 C CB -0.182 27.525 27.740 -0.055 0.000 2.365 95 C HN 1.139 nan 8.230 nan 0.000 0.527 96 T N 5.191 119.732 114.554 -0.021 0.000 2.893 96 T HA 0.577 4.927 4.350 -0.000 0.000 0.291 96 T C -0.710 173.991 174.700 0.002 0.000 1.028 96 T CA -0.835 61.259 62.100 -0.010 0.000 0.995 96 T CB 1.111 69.969 68.868 -0.016 0.000 1.051 96 T HN 0.434 nan 8.240 nan 0.000 0.470 97 L N 2.915 124.152 121.223 0.023 0.000 2.397 97 L HA 0.526 4.866 4.340 -0.000 0.000 0.271 97 L C -0.101 176.804 176.870 0.057 0.000 1.148 97 L CA 0.226 55.107 54.840 0.068 0.000 0.825 97 L CB 0.302 42.431 42.059 0.116 0.000 1.117 97 L HN 0.860 nan 8.230 nan 0.000 0.456 98 N N 3.391 122.147 118.700 0.094 0.000 2.264 98 N HA 0.789 5.529 4.740 -0.000 0.000 0.288 98 N C -1.174 174.424 175.510 0.146 0.000 1.094 98 N CA -0.454 52.597 53.050 0.002 0.000 0.817 98 N CB 2.126 40.604 38.487 -0.015 0.000 1.604 98 N HN 0.417 nan 8.380 nan 0.000 0.473 99 F N 0.000 119.936 119.950 -0.024 0.000 2.286 99 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 99 F CA 0.000 57.985 58.000 -0.024 0.000 1.383 99 F CB 0.000 38.978 39.000 -0.037 0.000 1.145 99 F HN 0.000 nan 8.300 nan 0.000 0.574