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 2i0a_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 0.000 177.309 177.300 0.014 0.000 1.155 1 P CA 0.000 63.118 63.100 0.030 0.000 0.800 1 P CB 0.000 31.721 31.700 0.035 0.000 0.726 2 Q N 0.858 120.669 119.800 0.018 0.000 2.322 2 Q HA 0.697 5.036 4.340 -0.002 0.000 0.265 2 Q C -1.211 174.799 176.000 0.017 0.000 0.985 2 Q CA -0.657 55.154 55.803 0.014 0.000 0.849 2 Q CB 1.062 29.811 28.738 0.019 0.000 1.274 2 Q HN 0.427 nan 8.270 nan 0.000 0.449 3 I N 4.081 124.656 120.570 0.007 0.000 2.355 3 I HA 0.251 4.420 4.170 -0.002 0.000 0.288 3 I C 0.418 176.533 176.117 -0.002 0.000 0.999 3 I CA -0.670 60.636 61.300 0.010 0.000 1.163 3 I CB 1.759 39.760 38.000 0.001 0.000 1.316 3 I HN 0.706 nan 8.210 nan 0.000 0.454 4 T N 3.635 118.198 114.554 0.014 0.000 2.816 4 T HA 0.461 4.810 4.350 -0.002 0.000 0.282 4 T C 0.458 175.123 174.700 -0.059 0.000 0.993 4 T CA -0.565 61.511 62.100 -0.040 0.000 0.994 4 T CB 1.332 70.205 68.868 0.009 0.000 1.025 4 T HN 0.473 nan 8.240 nan 0.000 0.529 5 L N -0.298 120.811 121.223 -0.189 0.000 3.066 5 L HA 0.330 4.669 4.340 -0.002 0.000 0.265 5 L C 1.173 177.977 176.870 -0.110 0.000 1.232 5 L CA -0.573 54.183 54.840 -0.139 0.000 1.031 5 L CB -0.225 41.732 42.059 -0.170 0.000 1.379 5 L HN 0.772 nan 8.230 nan 0.000 0.563 6 W N 1.862 123.154 121.300 -0.012 0.000 2.350 6 W HA -0.135 4.524 4.660 -0.002 0.000 0.289 6 W C 1.408 177.920 176.519 -0.012 0.000 1.215 6 W CA 0.568 57.906 57.345 -0.012 0.000 1.236 6 W CB 0.180 29.634 29.460 -0.008 0.000 1.130 6 W HN 0.147 nan 8.180 nan 0.000 0.541 7 K N -0.288 120.242 120.400 0.216 0.000 2.378 7 K HA 0.537 4.856 4.320 -0.002 0.000 0.244 7 K C -0.307 176.331 176.600 0.062 0.000 1.039 7 K CA -1.025 55.332 56.287 0.117 0.000 0.863 7 K CB 0.899 33.458 32.500 0.099 0.000 1.326 7 K HN -0.274 nan 8.250 nan 0.000 0.460 8 R N 1.244 121.768 120.500 0.039 0.000 2.570 8 R HA 0.062 4.401 4.340 -0.002 0.000 0.277 8 R C -1.870 174.440 176.300 0.016 0.000 1.039 8 R CA -1.208 54.903 56.100 0.018 0.000 1.065 8 R CB -0.037 30.270 30.300 0.011 0.000 0.964 8 R HN 0.484 nan 8.270 nan 0.000 0.428 9 P HA 0.039 nan 4.420 nan 0.000 0.230 9 P C -0.668 176.632 177.300 0.001 0.000 1.791 9 P CA 0.255 63.355 63.100 0.001 0.000 1.020 9 P CB 0.029 31.722 31.700 -0.011 0.000 1.977 10 L N 2.291 123.518 121.223 0.006 0.000 2.326 10 L HA 0.443 4.782 4.340 -0.002 0.000 0.278 10 L C 0.908 177.782 176.870 0.006 0.000 1.092 10 L CA -0.656 54.187 54.840 0.005 0.000 0.810 10 L CB 1.399 43.462 42.059 0.006 0.000 1.153 10 L HN 0.089 nan 8.230 nan 0.000 0.439 11 V N -0.683 119.233 119.914 0.004 0.000 3.160 11 V HA 0.588 4.707 4.120 -0.002 0.000 0.310 11 V C -0.166 175.933 176.094 0.008 0.000 1.181 11 V CA -0.703 61.602 62.300 0.008 0.000 1.047 11 V CB 1.955 33.782 31.823 0.006 0.000 1.068 11 V HN 0.623 nan 8.190 nan 0.000 0.441 12 T N 4.082 118.644 114.554 0.013 0.000 2.817 12 T HA 0.667 5.016 4.350 -0.002 0.000 0.293 12 T C 0.019 174.727 174.700 0.014 0.000 0.964 12 T CA 0.151 62.258 62.100 0.011 0.000 1.085 12 T CB 0.378 69.253 68.868 0.013 0.000 0.921 12 T HN 0.957 nan 8.240 nan 0.000 0.502 13 I N 0.286 120.860 120.570 0.008 0.000 2.846 13 I HA 0.793 4.962 4.170 -0.002 0.000 0.307 13 I C -0.439 175.679 176.117 0.003 0.000 1.053 13 I CA -1.480 59.825 61.300 0.008 0.000 1.050 13 I CB 2.201 40.203 38.000 0.003 0.000 1.239 13 I HN 0.387 nan 8.210 nan 0.000 0.439 14 R N 4.560 125.062 120.500 0.003 0.000 2.439 14 R HA 0.681 5.019 4.340 -0.002 0.000 0.310 14 R C -1.660 174.635 176.300 -0.009 0.000 0.955 14 R CA -0.690 55.408 56.100 -0.003 0.000 0.853 14 R CB 1.896 32.196 30.300 -0.000 0.000 1.171 14 R HN 0.906 nan 8.270 nan 0.000 0.449 15 I N 3.791 124.350 120.570 -0.019 0.000 2.493 15 I HA 0.363 4.532 4.170 -0.002 0.000 0.279 15 I C 0.149 176.245 176.117 -0.036 0.000 1.045 15 I CA 0.041 61.322 61.300 -0.030 0.000 1.106 15 I CB 1.350 39.324 38.000 -0.043 0.000 1.216 15 I HN 0.902 nan 8.210 nan 0.000 0.459 16 G N 4.977 113.760 108.800 -0.029 0.000 2.372 16 G HA2 -0.081 3.878 3.960 -0.002 0.000 0.297 16 G HA3 -0.081 3.878 3.960 -0.002 0.000 0.297 16 G C 0.977 175.862 174.900 -0.025 0.000 1.005 16 G CA 0.352 45.435 45.100 -0.028 0.000 1.173 16 G HN 2.006 nan 8.290 nan 0.000 0.511 17 G N -1.438 107.351 108.800 -0.019 0.000 2.179 17 G HA2 -0.242 3.717 3.960 -0.002 0.000 0.260 17 G HA3 -0.242 3.717 3.960 -0.002 0.000 0.260 17 G C 0.237 175.126 174.900 -0.018 0.000 0.977 17 G CA 0.895 45.985 45.100 -0.016 0.000 0.641 17 G HN 1.256 nan 8.290 nan 0.000 0.533 18 Q N -0.003 119.783 119.800 -0.022 0.000 2.333 18 Q HA 0.624 4.963 4.340 -0.002 0.000 0.265 18 Q C -0.065 175.925 176.000 -0.018 0.000 0.989 18 Q CA -0.541 55.249 55.803 -0.022 0.000 0.842 18 Q CB 1.953 30.672 28.738 -0.031 0.000 1.262 18 Q HN 0.365 nan 8.270 nan 0.000 0.451 19 L N 3.071 124.286 121.223 -0.013 0.000 2.312 19 L HA 0.480 4.819 4.340 -0.002 0.000 0.281 19 L C -0.076 176.787 176.870 -0.010 0.000 1.070 19 L CA -0.162 54.672 54.840 -0.009 0.000 0.805 19 L CB 0.803 42.859 42.059 -0.005 0.000 1.174 19 L HN 0.431 nan 8.230 nan 0.000 0.434 20 K N 2.454 122.849 120.400 -0.009 0.000 2.482 20 K HA 0.464 4.783 4.320 -0.002 0.000 0.257 20 K C -1.303 175.294 176.600 -0.005 0.000 0.969 20 K CA -1.055 55.226 56.287 -0.010 0.000 0.842 20 K CB 2.402 34.893 32.500 -0.015 0.000 1.359 20 K HN 0.318 nan 8.250 nan 0.000 0.441 21 E N 0.978 121.175 120.200 -0.005 0.000 2.216 21 E HA 0.529 4.878 4.350 -0.002 0.000 0.279 21 E C -0.971 175.626 176.600 -0.005 0.000 0.997 21 E CA -0.462 55.937 56.400 -0.003 0.000 0.817 21 E CB 1.867 31.567 29.700 -0.001 0.000 1.096 21 E HN 0.664 nan 8.360 nan 0.000 0.393 22 A N 3.268 126.085 122.820 -0.004 0.000 2.539 22 A HA 0.580 4.899 4.320 -0.002 0.000 0.296 22 A C -0.819 176.762 177.584 -0.006 0.000 1.073 22 A CA -0.734 51.300 52.037 -0.006 0.000 0.700 22 A CB 0.959 19.955 19.000 -0.007 0.000 1.296 22 A HN 0.533 nan 8.150 nan 0.000 0.405 23 L N 1.756 122.974 121.223 -0.009 0.000 2.331 23 L HA 0.268 4.607 4.340 -0.002 0.000 0.278 23 L C -0.445 176.417 176.870 -0.013 0.000 1.106 23 L CA -0.242 54.592 54.840 -0.010 0.000 0.824 23 L CB 0.760 42.812 42.059 -0.012 0.000 1.142 23 L HN 0.574 nan 8.230 nan 0.000 0.443 24 L N 3.937 125.151 121.223 -0.015 0.000 2.407 24 L HA 0.169 4.508 4.340 -0.002 0.000 0.282 24 L C -0.234 176.624 176.870 -0.020 0.000 1.110 24 L CA 0.087 54.915 54.840 -0.020 0.000 0.863 24 L CB 0.162 42.206 42.059 -0.025 0.000 1.207 24 L HN 0.525 nan 8.230 nan 0.000 0.454 25 D N 1.894 122.282 120.400 -0.019 0.000 2.446 25 D HA 0.099 4.738 4.640 -0.002 0.000 0.251 25 D C 1.224 177.513 176.300 -0.019 0.000 1.137 25 D CA -0.373 53.615 54.000 -0.020 0.000 0.890 25 D CB 1.456 42.244 40.800 -0.020 0.000 1.071 25 D HN 0.558 nan 8.370 nan 0.000 0.528 26 T N -0.258 114.284 114.554 -0.019 0.000 3.007 26 T HA 0.000 4.349 4.350 -0.002 0.000 0.270 26 T C 1.682 176.372 174.700 -0.015 0.000 1.107 26 T CA 0.736 62.827 62.100 -0.015 0.000 1.118 26 T CB 0.042 68.903 68.868 -0.012 0.000 0.889 26 T HN 0.294 nan 8.240 nan 0.000 0.506 27 G N 0.559 109.346 108.800 -0.021 0.000 2.985 27 G HA2 0.493 4.452 3.960 -0.002 0.000 0.209 27 G HA3 0.493 4.452 3.960 -0.002 0.000 0.209 27 G C 0.422 175.308 174.900 -0.024 0.000 1.165 27 G CA 0.024 45.109 45.100 -0.024 0.000 0.776 27 G HN 0.816 nan 8.290 nan 0.000 0.541 28 A N 0.479 123.287 122.820 -0.020 0.000 2.258 28 A HA 0.531 4.850 4.320 -0.002 0.000 0.316 28 A C 0.659 178.237 177.584 -0.010 0.000 1.279 28 A CA -0.504 51.522 52.037 -0.018 0.000 0.876 28 A CB 0.868 19.858 19.000 -0.018 0.000 1.170 28 A HN 0.036 nan 8.150 nan 0.000 0.520 29 D N 1.067 121.463 120.400 -0.007 0.000 2.117 29 D HA -0.062 4.576 4.640 -0.002 0.000 0.197 29 D C -0.066 176.238 176.300 0.006 0.000 0.987 29 D CA 1.644 55.645 54.000 0.001 0.000 0.829 29 D CB 0.240 41.044 40.800 0.005 0.000 0.961 29 D HN 0.593 nan 8.370 nan 0.000 0.460 30 D N -0.874 119.530 120.400 0.007 0.000 2.374 30 D HA 0.280 4.919 4.640 -0.002 0.000 0.239 30 D C -0.407 175.899 176.300 0.011 0.000 0.991 30 D CA -0.372 53.637 54.000 0.015 0.000 0.960 30 D CB 1.490 42.305 40.800 0.024 0.000 1.284 30 D HN -0.290 nan 8.370 nan 0.000 0.512 31 T N 0.466 115.031 114.554 0.018 0.000 2.806 31 T HA 0.460 4.809 4.350 -0.002 0.000 0.290 31 T C -0.210 174.501 174.700 0.019 0.000 0.966 31 T CA -0.424 61.684 62.100 0.014 0.000 1.060 31 T CB 0.702 69.580 68.868 0.017 0.000 0.927 31 T HN 0.016 nan 8.240 nan 0.000 0.485 32 V N 5.526 125.445 119.914 0.008 0.000 2.443 32 V HA 0.485 4.604 4.120 -0.002 0.000 0.293 32 V C -0.323 175.771 176.094 -0.001 0.000 1.021 32 V CA -0.854 61.451 62.300 0.008 0.000 0.848 32 V CB 1.320 33.143 31.823 0.000 0.000 0.998 32 V HN 0.722 nan 8.190 nan 0.000 0.424 33 L N 3.664 124.886 121.223 -0.001 0.000 2.334 33 L HA 0.586 4.925 4.340 -0.002 0.000 0.273 33 L C 0.655 177.513 176.870 -0.020 0.000 1.013 33 L CA -0.756 54.075 54.840 -0.015 0.000 0.816 33 L CB 2.025 44.068 42.059 -0.026 0.000 1.278 33 L HN 0.846 nan 8.230 nan 0.000 0.431 34 E N 0.855 121.041 120.200 -0.024 0.000 2.436 34 E HA -0.058 4.291 4.350 -0.002 0.000 0.262 34 E C -0.367 176.210 176.600 -0.037 0.000 1.063 34 E CA -0.623 55.761 56.400 -0.026 0.000 0.944 34 E CB 0.630 30.315 29.700 -0.024 0.000 0.950 34 E HN 0.432 nan 8.360 nan 0.000 0.444 35 E N 2.681 122.859 120.200 -0.037 0.000 2.652 35 E HA -0.032 4.317 4.350 -0.002 0.000 0.255 35 E C -0.591 175.976 176.600 -0.056 0.000 0.952 35 E CA 0.838 57.209 56.400 -0.048 0.000 0.947 35 E CB 0.091 29.766 29.700 -0.042 0.000 0.912 35 E HN 0.533 nan 8.360 nan 0.000 0.489 36 M N 2.543 122.097 119.600 -0.077 0.000 2.414 36 M HA 0.403 4.882 4.480 -0.002 0.000 0.287 36 M C -0.968 175.264 176.300 -0.113 0.000 1.181 36 M CA -1.005 54.242 55.300 -0.088 0.000 0.933 36 M CB 1.596 34.137 32.600 -0.098 0.000 1.732 36 M HN 0.142 nan 8.290 nan 0.000 0.486 37 N N 2.810 121.457 118.700 -0.090 0.000 2.968 37 N HA 0.421 5.160 4.740 -0.002 0.000 0.271 37 N C -1.419 174.030 175.510 -0.101 0.000 1.174 37 N CA -0.140 52.865 53.050 -0.076 0.000 1.096 37 N CB -0.048 38.418 38.487 -0.035 0.000 1.403 37 N HN 0.719 nan 8.380 nan 0.000 0.522 38 L N 2.475 123.568 121.223 -0.216 0.000 2.426 38 L HA 0.361 4.700 4.340 -0.002 0.000 0.271 38 L C -1.424 175.389 176.870 -0.095 0.000 1.169 38 L CA -1.529 53.136 54.840 -0.292 0.000 0.836 38 L CB 0.334 41.942 42.059 -0.752 0.000 1.112 38 L HN 0.330 nan 8.230 nan 0.000 0.465 39 P HA 0.398 nan 4.420 nan 0.000 0.274 39 P C -0.065 177.360 177.300 0.209 0.000 1.237 39 P CA 0.068 63.225 63.100 0.096 0.000 0.793 39 P CB 1.226 32.958 31.700 0.054 0.000 0.977 40 G N -1.574 107.382 108.800 0.260 0.000 2.525 40 G HA2 0.343 4.302 3.960 -0.002 0.000 0.685 40 G HA3 0.343 4.302 3.960 -0.002 0.000 0.685 40 G C -0.550 174.557 174.900 0.345 0.000 1.290 40 G CA -0.312 44.953 45.100 0.275 0.000 0.915 40 G HN 0.644 nan 8.290 nan 0.000 0.548 41 K N -0.196 120.320 120.400 0.194 0.000 2.258 41 K HA 0.707 5.026 4.320 -0.002 0.000 0.264 41 K C 0.450 177.067 176.600 0.029 0.000 1.007 41 K CA 0.863 57.176 56.287 0.044 0.000 0.941 41 K CB 0.530 33.011 32.500 -0.032 0.000 0.966 41 K HN 1.967 nan 8.250 nan 0.000 0.480 42 W N -2.552 118.589 121.300 -0.265 0.000 3.025 42 W HA 0.734 5.393 4.660 -0.001 0.000 0.343 42 W C -0.587 175.784 176.519 -0.246 0.000 1.246 42 W CA -0.557 56.516 57.345 -0.453 0.000 1.178 42 W CB 0.472 29.340 29.460 -0.987 0.000 1.463 42 W HN 0.891 nan 8.180 nan 0.000 0.578 43 K N 1.760 122.195 120.400 0.059 0.000 2.422 43 K HA 0.705 5.024 4.320 -0.002 0.000 0.251 43 K C -3.023 173.732 176.600 0.258 0.000 0.933 43 K CA -1.575 54.712 56.287 -0.001 0.000 0.798 43 K CB 1.370 33.851 32.500 -0.032 0.000 1.238 43 K HN 0.341 nan 8.250 nan 0.000 0.428 44 P HA 0.377 nan 4.420 nan 0.000 0.275 44 P C -1.014 176.368 177.300 0.136 0.000 1.228 44 P CA -0.166 63.094 63.100 0.267 0.000 0.786 44 P CB 0.992 32.831 31.700 0.231 0.000 0.927 45 K N 1.888 122.360 120.400 0.121 0.000 2.556 45 K HA 0.583 4.902 4.320 -0.002 0.000 0.274 45 K C -1.337 175.325 176.600 0.103 0.000 0.966 45 K CA -0.770 55.574 56.287 0.095 0.000 0.865 45 K CB 1.814 34.369 32.500 0.090 0.000 1.444 45 K HN 0.394 nan 8.250 nan 0.000 0.433 46 M N 4.686 124.360 119.600 0.123 0.000 2.259 46 M HA 0.454 4.933 4.480 -0.002 0.000 0.304 46 M C -0.649 175.844 176.300 0.322 0.000 1.019 46 M CA -0.890 54.529 55.300 0.198 0.000 0.922 46 M CB 1.624 34.311 32.600 0.144 0.000 1.600 46 M HN 0.522 nan 8.290 nan 0.000 0.433 47 I N -0.453 120.284 120.570 0.279 0.000 2.646 47 I HA 1.037 5.206 4.170 -0.002 0.000 0.299 47 I C -0.254 175.724 176.117 -0.232 0.000 1.036 47 I CA -0.741 60.627 61.300 0.113 0.000 1.074 47 I CB 2.119 40.133 38.000 0.024 0.000 1.258 47 I HN 0.655 nan 8.210 nan 0.000 0.430 48 G N 2.213 110.577 108.800 -0.727 0.000 2.482 48 G HA2 0.784 4.743 3.960 -0.002 0.000 0.317 48 G HA3 0.784 4.743 3.960 -0.002 0.000 0.317 48 G C -0.736 173.800 174.900 -0.607 0.000 1.241 48 G CA -0.546 43.715 45.100 -1.397 0.000 0.967 48 G HN 1.112 nan 8.290 nan 0.000 0.482 49 G N -0.339 108.192 108.800 -0.449 0.000 2.871 49 G HA2 0.478 4.436 3.960 -0.002 0.000 0.282 49 G HA3 0.478 4.436 3.960 -0.002 0.000 0.282 49 G C -0.712 174.090 174.900 -0.164 0.000 1.212 49 G CA -0.973 43.986 45.100 -0.235 0.000 0.812 49 G HN 0.716 nan 8.290 nan 0.000 0.547 50 I N 1.789 122.299 120.570 -0.100 0.000 2.741 50 I HA 0.273 4.442 4.170 -0.002 0.000 0.288 50 I C 1.553 177.638 176.117 -0.054 0.000 1.192 50 I CA 2.090 63.352 61.300 -0.063 0.000 1.426 50 I CB 0.568 38.541 38.000 -0.045 0.000 1.367 50 I HN 1.163 nan 8.210 nan 0.000 0.563 51 G N 3.607 112.388 108.800 -0.032 0.000 2.234 51 G HA2 -0.037 3.921 3.960 -0.002 0.000 0.235 51 G HA3 -0.037 3.921 3.960 -0.002 0.000 0.235 51 G C 0.512 175.417 174.900 0.008 0.000 0.997 51 G CA -0.227 44.866 45.100 -0.011 0.000 0.623 51 G HN 1.528 nan 8.290 nan 0.000 0.514 52 G N -1.215 107.574 108.800 -0.018 0.000 2.297 52 G HA2 0.396 4.355 3.960 -0.002 0.000 0.209 52 G HA3 0.396 4.355 3.960 -0.002 0.000 0.209 52 G C -0.615 174.254 174.900 -0.051 0.000 1.267 52 G CA -0.122 45.013 45.100 0.057 0.000 1.127 52 G HN 1.073 nan 8.290 nan 0.000 0.498 53 F N 0.947 120.900 119.950 0.004 0.000 2.470 53 F HA 0.808 5.334 4.527 -0.002 0.000 0.329 53 F C 1.023 176.826 175.800 0.005 0.000 1.072 53 F CA -0.355 57.648 58.000 0.005 0.000 0.989 53 F CB 1.766 40.771 39.000 0.007 0.000 1.193 53 F HN 0.630 nan 8.300 nan 0.000 0.481 54 I N -0.681 119.984 120.570 0.158 0.000 2.740 54 I HA 0.568 4.736 4.170 -0.002 0.000 0.303 54 I C -1.032 175.156 176.117 0.117 0.000 1.044 54 I CA -1.137 60.225 61.300 0.104 0.000 1.064 54 I CB 2.111 40.136 38.000 0.042 0.000 1.249 54 I HN 0.444 nan 8.210 nan 0.000 0.433 55 K N 4.144 124.592 120.400 0.080 0.000 2.234 55 K HA 0.630 4.949 4.320 -0.002 0.000 0.282 55 K C -0.759 175.865 176.600 0.040 0.000 1.039 55 K CA -0.577 55.751 56.287 0.069 0.000 0.928 55 K CB 1.344 33.876 32.500 0.054 0.000 1.039 55 K HN 0.672 nan 8.250 nan 0.000 0.470 56 V N 0.836 120.777 119.914 0.046 0.000 3.141 56 V HA 0.636 4.755 4.120 -0.002 0.000 0.312 56 V C -1.015 175.083 176.094 0.008 0.000 1.157 56 V CA -1.231 61.080 62.300 0.018 0.000 1.041 56 V CB 1.866 33.712 31.823 0.038 0.000 1.071 56 V HN 0.760 nan 8.190 nan 0.000 0.441 57 R N 1.580 122.049 120.500 -0.051 0.000 2.295 57 R HA 0.467 4.806 4.340 -0.002 0.000 0.324 57 R C -0.725 175.579 176.300 0.006 0.000 0.968 57 R CA -0.453 55.579 56.100 -0.114 0.000 0.837 57 R CB 1.903 31.834 30.300 -0.615 0.000 1.133 57 R HN 0.895 nan 8.270 nan 0.000 0.450 58 Q N 3.563 123.397 119.800 0.056 0.000 2.322 58 Q HA 0.177 4.516 4.340 -0.002 0.000 0.256 58 Q C -1.380 174.617 176.000 -0.004 0.000 0.960 58 Q CA -0.297 55.550 55.803 0.074 0.000 0.934 58 Q CB 0.615 29.401 28.738 0.080 0.000 1.200 58 Q HN 0.499 nan 8.270 nan 0.000 0.435 59 Y N 2.388 122.762 120.300 0.123 0.000 2.341 59 Y HA 0.316 4.866 4.550 -0.001 0.000 0.337 59 Y C -0.145 175.803 175.900 0.080 0.000 1.014 59 Y CA -0.723 57.450 58.100 0.121 0.000 1.111 59 Y CB 1.506 40.018 38.460 0.086 0.000 1.194 59 Y HN 0.583 nan 8.280 nan 0.000 0.462 60 D N 2.342 122.865 120.400 0.204 0.000 2.217 60 D HA 0.171 4.809 4.640 -0.002 0.000 0.248 60 D C -0.332 176.037 176.300 0.116 0.000 1.008 60 D CA -0.272 53.805 54.000 0.128 0.000 0.914 60 D CB 1.285 42.135 40.800 0.083 0.000 1.182 60 D HN 0.467 nan 8.370 nan 0.000 0.451 61 Q N 0.295 120.144 119.800 0.082 0.000 2.451 61 Q HA -0.165 4.174 4.340 -0.002 0.000 0.305 61 Q C -0.622 175.415 176.000 0.062 0.000 1.345 61 Q CA 0.640 56.481 55.803 0.063 0.000 0.854 61 Q CB -1.049 27.721 28.738 0.054 0.000 1.162 61 Q HN 0.410 nan 8.270 nan 0.000 0.440 62 I N 2.092 122.700 120.570 0.063 0.000 2.315 62 I HA 0.252 4.421 4.170 -0.002 0.000 0.291 62 I C -1.674 174.458 176.117 0.024 0.000 1.006 62 I CA -2.273 59.051 61.300 0.040 0.000 1.265 62 I CB 0.860 38.877 38.000 0.029 0.000 1.387 62 I HN -0.081 nan 8.210 nan 0.000 0.475 63 P HA 0.364 nan 4.420 nan 0.000 0.276 63 P C -0.599 176.704 177.300 0.006 0.000 1.230 63 P CA -0.161 62.947 63.100 0.013 0.000 0.776 63 P CB 1.788 33.495 31.700 0.011 0.000 0.888 64 I N 0.772 121.349 120.570 0.011 0.000 2.656 64 I HA 0.333 4.502 4.170 -0.002 0.000 0.292 64 I C -0.982 175.147 176.117 0.020 0.000 1.144 64 I CA -0.975 60.330 61.300 0.009 0.000 1.038 64 I CB 2.521 40.525 38.000 0.007 0.000 1.244 64 I HN 0.246 nan 8.210 nan 0.000 0.420 65 E N 7.375 127.586 120.200 0.020 0.000 2.166 65 E HA 0.581 4.930 4.350 -0.002 0.000 0.275 65 E C -1.534 175.090 176.600 0.040 0.000 0.941 65 E CA -0.671 55.749 56.400 0.034 0.000 0.784 65 E CB 1.559 31.274 29.700 0.025 0.000 1.115 65 E HN 0.572 nan 8.360 nan 0.000 0.399 66 I N 4.537 125.148 120.570 0.067 0.000 2.448 66 I HA 0.191 4.360 4.170 -0.002 0.000 0.281 66 I C -0.367 175.815 176.117 0.109 0.000 1.027 66 I CA -0.721 60.613 61.300 0.057 0.000 1.111 66 I CB 1.467 39.482 38.000 0.026 0.000 1.236 66 I HN 0.749 nan 8.210 nan 0.000 0.452 67 C N 5.531 124.886 119.300 0.092 0.000 4.235 67 C HA -0.169 4.290 4.460 -0.002 0.000 0.301 67 C C 1.662 176.779 174.990 0.212 0.000 1.409 67 C CA 0.914 60.011 59.018 0.133 0.000 2.024 67 C CB -2.255 25.553 27.740 0.114 0.000 1.286 67 C HN 1.312 nan 8.230 nan 0.000 0.746 68 G N -0.849 108.020 108.800 0.114 0.000 2.184 68 G HA2 -0.254 3.705 3.960 -0.002 0.000 0.264 68 G HA3 -0.254 3.705 3.960 -0.002 0.000 0.264 68 G C -0.288 174.582 174.900 -0.050 0.000 0.975 68 G CA 0.807 45.920 45.100 0.022 0.000 0.642 68 G HN 0.913 nan 8.290 nan 0.000 0.536 69 H N 0.571 119.642 119.070 0.002 0.000 2.473 69 H HA 0.591 5.146 4.556 -0.002 0.000 0.327 69 H C 0.476 175.805 175.328 0.002 0.000 1.105 69 H CA -0.280 55.770 56.048 0.003 0.000 1.280 69 H CB 0.981 30.745 29.762 0.003 0.000 1.450 69 H HN 0.219 nan 8.280 nan 0.000 0.492 70 K N 1.829 122.284 120.400 0.090 0.000 2.249 70 K HA 0.660 4.979 4.320 -0.002 0.000 0.280 70 K C -0.517 176.121 176.600 0.063 0.000 1.033 70 K CA -0.483 55.837 56.287 0.056 0.000 0.946 70 K CB 1.149 33.665 32.500 0.027 0.000 1.005 70 K HN 0.670 nan 8.250 nan 0.000 0.469 71 A N 3.085 125.932 122.820 0.045 0.000 2.566 71 A HA 0.799 5.118 4.320 -0.002 0.000 0.292 71 A C -1.522 176.079 177.584 0.029 0.000 1.112 71 A CA -0.786 51.273 52.037 0.037 0.000 0.707 71 A CB 1.316 20.337 19.000 0.034 0.000 1.302 71 A HN 0.768 nan 8.150 nan 0.000 0.409 72 I N 0.240 120.827 120.570 0.028 0.000 2.649 72 I HA 0.667 4.836 4.170 -0.002 0.000 0.289 72 I C -0.183 175.953 176.117 0.031 0.000 1.222 72 I CA 0.480 61.796 61.300 0.028 0.000 1.046 72 I CB 1.801 39.817 38.000 0.026 0.000 1.272 72 I HN 1.391 nan 8.210 nan 0.000 0.425 73 G N 3.721 112.543 108.800 0.037 0.000 2.348 73 G HA2 0.271 4.230 3.960 -0.002 0.000 0.296 73 G HA3 0.271 4.230 3.960 -0.002 0.000 0.296 73 G C -1.345 173.589 174.900 0.056 0.000 1.258 73 G CA -0.520 44.605 45.100 0.042 0.000 0.868 73 G HN 0.437 nan 8.290 nan 0.000 0.488 74 T N 0.708 115.298 114.554 0.059 0.000 2.832 74 T HA 0.514 4.863 4.350 -0.002 0.000 0.296 74 T C 0.286 175.033 174.700 0.079 0.000 0.968 74 T CA 0.282 62.430 62.100 0.080 0.000 1.107 74 T CB 0.916 69.826 68.868 0.070 0.000 0.916 74 T HN 1.500 nan 8.240 nan 0.000 0.517 75 V N 2.559 122.540 119.914 0.112 0.000 2.656 75 V HA 0.689 4.808 4.120 -0.002 0.000 0.307 75 V C -0.787 175.394 176.094 0.145 0.000 1.051 75 V CA -1.173 61.185 62.300 0.096 0.000 0.893 75 V CB 1.441 33.297 31.823 0.056 0.000 0.999 75 V HN 0.739 nan 8.190 nan 0.000 0.426 76 L N 4.741 126.024 121.223 0.100 0.000 2.282 76 L HA 0.704 5.043 4.340 -0.002 0.000 0.288 76 L C -0.565 176.353 176.870 0.081 0.000 1.033 76 L CA -0.756 54.146 54.840 0.102 0.000 0.807 76 L CB 1.779 43.877 42.059 0.065 0.000 1.209 76 L HN 0.531 nan 8.230 nan 0.000 0.423 77 V N 2.477 122.451 119.914 0.100 0.000 2.448 77 V HA 0.925 5.044 4.120 -0.002 0.000 0.295 77 V C 0.395 176.488 176.094 -0.002 0.000 1.025 77 V CA -0.225 62.101 62.300 0.043 0.000 0.859 77 V CB 1.336 33.194 31.823 0.059 0.000 0.988 77 V HN 0.999 nan 8.190 nan 0.000 0.431 78 G N 5.093 113.884 108.800 -0.016 0.000 2.428 78 G HA2 0.468 4.427 3.960 -0.002 0.000 0.304 78 G HA3 0.468 4.427 3.960 -0.002 0.000 0.304 78 G C -3.118 171.771 174.900 -0.019 0.000 1.303 78 G CA -0.550 44.535 45.100 -0.024 0.000 0.825 78 G HN 0.383 nan 8.290 nan 0.000 0.484 79 P HA 0.183 nan 4.420 nan 0.000 0.225 79 P C 0.247 177.542 177.300 -0.009 0.000 1.768 79 P CA 0.257 63.350 63.100 -0.012 0.000 0.943 79 P CB -0.136 31.560 31.700 -0.007 0.000 1.936 80 T N 2.037 116.584 114.554 -0.011 0.000 2.897 80 T HA 0.251 4.600 4.350 -0.002 0.000 0.294 80 T C -0.952 173.740 174.700 -0.013 0.000 1.004 80 T CA -1.736 60.356 62.100 -0.013 0.000 1.106 80 T CB 0.563 69.423 68.868 -0.014 0.000 0.949 80 T HN 0.088 nan 8.240 nan 0.000 0.520 81 P HA 0.090 nan 4.420 nan 0.000 0.229 81 P C 0.099 177.392 177.300 -0.012 0.000 1.160 81 P CA 0.495 63.587 63.100 -0.012 0.000 0.777 81 P CB -0.120 31.573 31.700 -0.012 0.000 0.814 82 V N -3.551 116.355 119.914 -0.014 0.000 2.971 82 V HA 0.529 4.648 4.120 -0.002 0.000 0.309 82 V C -0.798 175.288 176.094 -0.014 0.000 1.130 82 V CA -1.382 60.911 62.300 -0.013 0.000 0.964 82 V CB 1.895 33.711 31.823 -0.013 0.000 1.029 82 V HN -0.205 nan 8.190 nan 0.000 0.427 83 N N 2.979 121.671 118.700 -0.013 0.000 2.497 83 N HA 0.536 5.275 4.740 -0.002 0.000 0.271 83 N C -0.819 174.684 175.510 -0.012 0.000 1.142 83 N CA 0.177 53.219 53.050 -0.013 0.000 0.965 83 N CB 1.564 40.043 38.487 -0.013 0.000 1.077 83 N HN 0.751 nan 8.380 nan 0.000 0.462 84 I N 3.285 123.848 120.570 -0.011 0.000 2.439 84 I HA 0.250 4.419 4.170 -0.002 0.000 0.285 84 I C -0.347 175.765 176.117 -0.008 0.000 1.021 84 I CA -0.664 60.629 61.300 -0.011 0.000 1.091 84 I CB 1.602 39.593 38.000 -0.014 0.000 1.242 84 I HN 0.177 nan 8.210 nan 0.000 0.439 85 I N 5.779 126.343 120.570 -0.009 0.000 2.301 85 I HA 0.316 4.485 4.170 -0.002 0.000 0.292 85 I C 0.967 177.079 176.117 -0.008 0.000 1.046 85 I CA 0.138 61.434 61.300 -0.007 0.000 1.282 85 I CB 0.420 38.414 38.000 -0.010 0.000 1.409 85 I HN 0.584 nan 8.210 nan 0.000 0.484 86 G N 5.797 114.595 108.800 -0.004 0.000 2.535 86 G HA2 0.358 4.317 3.960 -0.002 0.000 0.303 86 G HA3 0.358 4.317 3.960 -0.002 0.000 0.303 86 G C 0.915 175.813 174.900 -0.003 0.000 1.237 86 G CA -0.540 44.557 45.100 -0.004 0.000 0.986 86 G HN 0.569 nan 8.290 nan 0.000 0.494 87 R N 0.127 120.626 120.500 -0.002 0.000 2.127 87 R HA -0.140 4.199 4.340 -0.002 0.000 0.238 87 R C 2.418 178.719 176.300 0.003 0.000 1.134 87 R CA 1.423 57.522 56.100 -0.001 0.000 0.975 87 R CB -0.180 30.120 30.300 0.000 0.000 0.865 87 R HN 0.718 nan 8.270 nan 0.000 0.447 88 N N 1.269 119.973 118.700 0.007 0.000 2.205 88 N HA -0.203 4.536 4.740 -0.002 0.000 0.186 88 N C 1.479 176.996 175.510 0.011 0.000 1.015 88 N CA 1.524 54.581 53.050 0.012 0.000 0.862 88 N CB -0.225 38.273 38.487 0.019 0.000 0.986 88 N HN 0.316 nan 8.380 nan 0.000 0.429 89 L N -0.381 120.846 121.223 0.008 0.000 2.470 89 L HA 0.230 4.569 4.340 -0.002 0.000 0.219 89 L C 2.425 179.292 176.870 -0.005 0.000 1.071 89 L CA -0.041 54.803 54.840 0.006 0.000 0.850 89 L CB -0.135 41.928 42.059 0.008 0.000 1.040 89 L HN -0.028 nan 8.230 nan 0.000 0.475 90 L N 0.403 121.620 121.223 -0.011 0.000 2.079 90 L HA -0.202 4.137 4.340 -0.002 0.000 0.210 90 L C 2.837 179.693 176.870 -0.023 0.000 1.081 90 L CA 2.061 56.887 54.840 -0.024 0.000 0.752 90 L CB -1.016 41.030 42.059 -0.022 0.000 0.896 90 L HN 0.454 nan 8.230 nan 0.000 0.433 91 T N -3.317 111.231 114.554 -0.010 0.000 2.788 91 T HA -0.239 4.110 4.350 -0.002 0.000 0.268 91 T C 1.745 176.444 174.700 -0.002 0.000 1.044 91 T CA 1.095 63.192 62.100 -0.006 0.000 1.139 91 T CB -0.319 68.549 68.868 0.001 0.000 0.867 91 T HN 0.402 nan 8.240 nan 0.000 0.454 92 Q N 0.965 120.767 119.800 0.003 0.000 2.167 92 Q HA 0.098 4.437 4.340 -0.002 0.000 0.202 92 Q C 2.324 178.337 176.000 0.021 0.000 0.970 92 Q CA 1.338 57.149 55.803 0.015 0.000 0.855 92 Q CB -0.431 28.319 28.738 0.020 0.000 0.911 92 Q HN 0.860 nan 8.270 nan 0.000 0.438 93 I N -4.134 116.432 120.570 -0.006 0.000 3.875 93 I HA 0.386 4.555 4.170 -0.002 0.000 0.329 93 I C 0.748 176.818 176.117 -0.079 0.000 1.295 93 I CA 0.436 61.713 61.300 -0.038 0.000 1.129 93 I CB 0.135 38.052 38.000 -0.137 0.000 1.008 93 I HN 0.131 nan 8.210 nan 0.000 0.413 94 G N 1.380 110.158 108.800 -0.035 0.000 2.149 94 G HA2 -0.290 3.669 3.960 -0.002 0.000 0.235 94 G HA3 -0.290 3.669 3.960 -0.002 0.000 0.235 94 G C 0.155 175.028 174.900 -0.045 0.000 1.018 94 G CA 0.033 45.118 45.100 -0.026 0.000 0.728 94 G HN 0.580 nan 8.290 nan 0.000 0.508 95 C N 2.133 121.400 119.300 -0.055 0.000 2.514 95 C HA 0.819 5.278 4.460 -0.002 0.000 0.392 95 C C 1.162 176.136 174.990 -0.027 0.000 1.294 95 C CA 0.725 59.712 59.018 -0.052 0.000 1.957 95 C CB -0.388 27.316 27.740 -0.060 0.000 2.541 95 C HN 1.022 nan 8.230 nan 0.000 0.569 96 T N 4.575 119.118 114.554 -0.019 0.000 2.916 96 T HA 0.627 4.976 4.350 -0.002 0.000 0.292 96 T C -0.804 173.900 174.700 0.008 0.000 1.064 96 T CA -0.804 61.293 62.100 -0.006 0.000 1.011 96 T CB 1.072 69.935 68.868 -0.008 0.000 1.152 96 T HN 0.598 nan 8.240 nan 0.000 0.510 97 L N 1.874 123.114 121.223 0.029 0.000 2.309 97 L HA 0.578 4.917 4.340 -0.002 0.000 0.282 97 L C -0.560 176.364 176.870 0.089 0.000 1.036 97 L CA -0.816 54.067 54.840 0.071 0.000 0.806 97 L CB 1.164 43.289 42.059 0.110 0.000 1.220 97 L HN 0.751 nan 8.230 nan 0.000 0.429 98 N N 3.258 122.032 118.700 0.123 0.000 2.310 98 N HA 0.728 5.467 4.740 -0.002 0.000 0.292 98 N C -1.201 174.436 175.510 0.213 0.000 1.049 98 N CA -0.493 52.601 53.050 0.073 0.000 0.849 98 N CB 2.025 40.522 38.487 0.016 0.000 1.532 98 N HN 0.391 nan 8.380 nan 0.000 0.479 99 F N 0.000 119.929 119.950 -0.035 0.000 2.286 99 F HA 0.000 4.526 4.527 -0.002 0.000 0.279 99 F CA 0.000 57.977 58.000 -0.038 0.000 1.383 99 F CB 0.000 38.971 39.000 -0.048 0.000 1.145 99 F HN 0.000 nan 8.300 nan 0.000 0.574