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 2qd7_1_A DATA FIRST_RESID 1 DATA SEQUENCE PQITLWKRPL VTIKIGGQLK EALLDTGADD TVIEEMSLPG RWKPKMIGGI DATA SEQUENCE GGFIKVRQYD QIIIEIAGHK AIGTVLVGPT PANIIGRNLL 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 0.000 177.302 177.300 0.004 0.000 1.155 1 P CA 0.000 63.112 63.100 0.021 0.000 0.800 1 P CB 0.000 31.715 31.700 0.025 0.000 0.726 2 Q N 1.012 120.817 119.800 0.009 0.000 2.333 2 Q HA 0.731 5.070 4.340 -0.002 0.000 0.267 2 Q C -1.346 174.660 176.000 0.009 0.000 1.012 2 Q CA -0.650 55.156 55.803 0.005 0.000 0.824 2 Q CB 1.178 29.922 28.738 0.010 0.000 1.290 2 Q HN 0.393 nan 8.270 nan 0.000 0.449 3 I N 2.567 123.136 120.570 -0.001 0.000 2.406 3 I HA 0.282 4.451 4.170 -0.002 0.000 0.290 3 I C 0.171 176.281 176.117 -0.013 0.000 0.999 3 I CA -0.670 60.632 61.300 0.003 0.000 1.124 3 I CB 2.131 40.130 38.000 -0.001 0.000 1.289 3 I HN 0.559 nan 8.210 nan 0.000 0.441 4 T N 5.519 120.071 114.554 -0.003 0.000 2.849 4 T HA 0.462 4.811 4.350 -0.002 0.000 0.284 4 T C 0.662 175.311 174.700 -0.085 0.000 1.004 4 T CA -0.147 61.914 62.100 -0.064 0.000 1.021 4 T CB 0.673 69.558 68.868 0.028 0.000 1.013 4 T HN 0.441 nan 8.240 nan 0.000 0.527 5 L N 2.086 123.176 121.223 -0.222 0.000 2.965 5 L HA 0.272 4.611 4.340 -0.002 0.000 0.254 5 L C 1.032 177.850 176.870 -0.086 0.000 1.220 5 L CA -0.278 54.478 54.840 -0.140 0.000 1.023 5 L CB 0.038 41.995 42.059 -0.170 0.000 1.355 5 L HN 0.800 nan 8.230 nan 0.000 0.545 6 W N 1.714 123.009 121.300 -0.008 0.000 2.392 6 W HA -0.138 4.521 4.660 -0.001 0.000 0.279 6 W C 1.362 177.875 176.519 -0.009 0.000 1.225 6 W CA 0.410 57.749 57.345 -0.009 0.000 1.233 6 W CB 0.206 29.662 29.460 -0.006 0.000 1.122 6 W HN 0.142 nan 8.180 nan 0.000 0.561 7 K N -0.352 120.173 120.400 0.209 0.000 2.395 7 K HA 0.513 4.832 4.320 -0.002 0.000 0.245 7 K C -0.231 176.409 176.600 0.065 0.000 1.017 7 K CA -0.996 55.362 56.287 0.118 0.000 0.852 7 K CB 0.985 33.545 32.500 0.099 0.000 1.311 7 K HN -0.283 nan 8.250 nan 0.000 0.452 8 R N 1.294 121.819 120.500 0.042 0.000 2.585 8 R HA 0.050 4.389 4.340 -0.002 0.000 0.275 8 R C -1.909 174.402 176.300 0.018 0.000 1.018 8 R CA -1.163 54.949 56.100 0.021 0.000 1.072 8 R CB 0.046 30.355 30.300 0.014 0.000 0.953 8 R HN 0.495 nan 8.270 nan 0.000 0.419 9 P HA 0.063 nan 4.420 nan 0.000 0.230 9 P C -0.641 176.660 177.300 0.002 0.000 1.791 9 P CA 0.210 63.312 63.100 0.004 0.000 1.020 9 P CB 0.035 31.731 31.700 -0.008 0.000 1.977 10 L N 2.608 123.836 121.223 0.008 0.000 2.326 10 L HA 0.460 4.799 4.340 -0.002 0.000 0.278 10 L C 0.926 177.800 176.870 0.007 0.000 1.092 10 L CA -0.725 54.119 54.840 0.006 0.000 0.810 10 L CB 1.448 43.512 42.059 0.008 0.000 1.153 10 L HN 0.094 nan 8.230 nan 0.000 0.439 11 V N -0.776 119.141 119.914 0.005 0.000 3.102 11 V HA 0.595 4.714 4.120 -0.002 0.000 0.312 11 V C -0.091 176.008 176.094 0.009 0.000 1.135 11 V CA -0.699 61.607 62.300 0.009 0.000 1.022 11 V CB 1.881 33.708 31.823 0.008 0.000 1.056 11 V HN 0.633 nan 8.190 nan 0.000 0.436 12 T N 4.045 118.607 114.554 0.013 0.000 2.832 12 T HA 0.657 5.006 4.350 -0.002 0.000 0.296 12 T C 0.023 174.731 174.700 0.014 0.000 0.968 12 T CA 0.185 62.292 62.100 0.011 0.000 1.107 12 T CB 0.433 69.308 68.868 0.012 0.000 0.916 12 T HN 0.948 nan 8.240 nan 0.000 0.517 13 I N -0.317 120.258 120.570 0.008 0.000 2.846 13 I HA 0.778 4.947 4.170 -0.002 0.000 0.307 13 I C -0.656 175.462 176.117 0.002 0.000 1.053 13 I CA -1.301 60.003 61.300 0.008 0.000 1.050 13 I CB 2.212 40.214 38.000 0.003 0.000 1.239 13 I HN 0.362 nan 8.210 nan 0.000 0.439 14 K N 4.977 125.378 120.400 0.002 0.000 2.413 14 K HA 0.705 5.024 4.320 -0.002 0.000 0.257 14 K C -1.808 174.786 176.600 -0.011 0.000 0.946 14 K CA -0.683 55.601 56.287 -0.005 0.000 0.823 14 K CB 2.078 34.577 32.500 -0.002 0.000 1.109 14 K HN 0.827 nan 8.250 nan 0.000 0.427 15 I N 2.528 123.085 120.570 -0.021 0.000 2.692 15 I HA 0.353 4.522 4.170 -0.002 0.000 0.293 15 I C 0.310 176.399 176.117 -0.046 0.000 1.200 15 I CA 0.043 61.323 61.300 -0.034 0.000 1.036 15 I CB 1.858 39.834 38.000 -0.040 0.000 1.258 15 I HN 0.869 nan 8.210 nan 0.000 0.421 16 G N 4.512 113.280 108.800 -0.053 0.000 2.258 16 G HA2 -0.151 3.808 3.960 -0.002 0.000 0.274 16 G HA3 -0.151 3.808 3.960 -0.002 0.000 0.274 16 G C 1.053 175.928 174.900 -0.041 0.000 1.021 16 G CA 0.546 45.610 45.100 -0.061 0.000 0.798 16 G HN 2.159 nan 8.290 nan 0.000 0.507 17 G N -2.332 106.451 108.800 -0.029 0.000 2.148 17 G HA2 -0.181 3.778 3.960 -0.002 0.000 0.254 17 G HA3 -0.181 3.778 3.960 -0.002 0.000 0.254 17 G C 0.108 174.996 174.900 -0.020 0.000 0.981 17 G CA 1.091 46.179 45.100 -0.021 0.000 0.670 17 G HN 1.202 nan 8.290 nan 0.000 0.528 18 Q N -0.521 119.265 119.800 -0.024 0.000 2.365 18 Q HA 0.641 4.980 4.340 -0.002 0.000 0.269 18 Q C 0.160 176.150 176.000 -0.018 0.000 1.061 18 Q CA -0.674 55.117 55.803 -0.021 0.000 0.816 18 Q CB 2.104 30.826 28.738 -0.027 0.000 1.325 18 Q HN 0.352 nan 8.270 nan 0.000 0.446 19 L N 1.959 123.174 121.223 -0.013 0.000 2.292 19 L HA 0.499 4.838 4.340 -0.002 0.000 0.284 19 L C 0.129 176.992 176.870 -0.010 0.000 1.065 19 L CA -0.202 54.632 54.840 -0.009 0.000 0.806 19 L CB 0.726 42.782 42.059 -0.005 0.000 1.175 19 L HN 0.361 nan 8.230 nan 0.000 0.431 20 K N 2.151 122.546 120.400 -0.009 0.000 2.480 20 K HA 0.480 4.799 4.320 -0.002 0.000 0.258 20 K C -1.233 175.364 176.600 -0.005 0.000 0.990 20 K CA -1.030 55.251 56.287 -0.009 0.000 0.857 20 K CB 2.391 34.882 32.500 -0.015 0.000 1.384 20 K HN 0.330 nan 8.250 nan 0.000 0.446 21 E N 0.807 121.004 120.200 -0.004 0.000 2.216 21 E HA 0.593 4.942 4.350 -0.002 0.000 0.279 21 E C -1.039 175.559 176.600 -0.003 0.000 0.997 21 E CA -0.555 55.844 56.400 -0.002 0.000 0.817 21 E CB 1.946 31.646 29.700 -0.000 0.000 1.096 21 E HN 0.662 nan 8.360 nan 0.000 0.393 22 A N 2.904 125.723 122.820 -0.002 0.000 2.572 22 A HA 0.576 4.895 4.320 -0.002 0.000 0.295 22 A C -0.959 176.622 177.584 -0.004 0.000 1.072 22 A CA -0.737 51.297 52.037 -0.004 0.000 0.691 22 A CB 0.913 19.910 19.000 -0.005 0.000 1.291 22 A HN 0.507 nan 8.150 nan 0.000 0.404 23 L N 1.637 122.856 121.223 -0.006 0.000 2.331 23 L HA 0.287 4.626 4.340 -0.002 0.000 0.278 23 L C -0.398 176.466 176.870 -0.010 0.000 1.106 23 L CA -0.228 54.607 54.840 -0.007 0.000 0.824 23 L CB 0.714 42.768 42.059 -0.009 0.000 1.142 23 L HN 0.564 nan 8.230 nan 0.000 0.443 24 L N 3.810 125.026 121.223 -0.012 0.000 2.407 24 L HA 0.168 4.507 4.340 -0.002 0.000 0.282 24 L C -0.238 176.623 176.870 -0.016 0.000 1.110 24 L CA 0.086 54.916 54.840 -0.016 0.000 0.863 24 L CB 0.151 42.198 42.059 -0.021 0.000 1.207 24 L HN 0.541 nan 8.230 nan 0.000 0.454 25 D N 1.912 122.304 120.400 -0.015 0.000 2.446 25 D HA 0.097 4.736 4.640 -0.002 0.000 0.251 25 D C 1.258 177.550 176.300 -0.013 0.000 1.137 25 D CA -0.381 53.609 54.000 -0.015 0.000 0.890 25 D CB 1.425 42.216 40.800 -0.015 0.000 1.071 25 D HN 0.558 nan 8.370 nan 0.000 0.528 26 T N -0.227 114.319 114.554 -0.013 0.000 3.007 26 T HA -0.020 4.329 4.350 -0.002 0.000 0.270 26 T C 1.699 176.394 174.700 -0.009 0.000 1.107 26 T CA 0.788 62.883 62.100 -0.008 0.000 1.118 26 T CB 0.012 68.878 68.868 -0.003 0.000 0.889 26 T HN 0.299 nan 8.240 nan 0.000 0.506 27 G N 0.587 109.378 108.800 -0.014 0.000 2.985 27 G HA2 0.492 4.451 3.960 -0.002 0.000 0.209 27 G HA3 0.492 4.451 3.960 -0.002 0.000 0.209 27 G C 0.431 175.320 174.900 -0.018 0.000 1.165 27 G CA 0.027 45.117 45.100 -0.017 0.000 0.776 27 G HN 0.823 nan 8.290 nan 0.000 0.541 28 A N 0.452 123.263 122.820 -0.015 0.000 2.271 28 A HA 0.533 4.852 4.320 -0.002 0.000 0.317 28 A C 0.652 178.232 177.584 -0.006 0.000 1.245 28 A CA -0.498 51.531 52.037 -0.014 0.000 0.857 28 A CB 0.866 19.858 19.000 -0.013 0.000 1.175 28 A HN 0.040 nan 8.150 nan 0.000 0.512 29 D N 0.972 121.370 120.400 -0.004 0.000 2.144 29 D HA -0.046 4.593 4.640 -0.002 0.000 0.200 29 D C -0.067 176.238 176.300 0.009 0.000 0.978 29 D CA 1.556 55.558 54.000 0.004 0.000 0.833 29 D CB 0.243 41.048 40.800 0.008 0.000 0.961 29 D HN 0.604 nan 8.370 nan 0.000 0.470 30 D N -0.660 119.745 120.400 0.010 0.000 2.374 30 D HA 0.276 4.915 4.640 -0.002 0.000 0.239 30 D C -0.333 175.975 176.300 0.014 0.000 0.991 30 D CA -0.342 53.668 54.000 0.017 0.000 0.960 30 D CB 1.525 42.340 40.800 0.025 0.000 1.284 30 D HN -0.282 nan 8.370 nan 0.000 0.512 31 T N 0.499 115.065 114.554 0.020 0.000 2.767 31 T HA 0.473 4.822 4.350 -0.002 0.000 0.288 31 T C -0.193 174.519 174.700 0.021 0.000 0.963 31 T CA -0.479 61.631 62.100 0.017 0.000 1.019 31 T CB 0.846 69.725 68.868 0.019 0.000 0.923 31 T HN 0.038 nan 8.240 nan 0.000 0.468 32 V N 5.310 125.230 119.914 0.011 0.000 2.483 32 V HA 0.520 4.639 4.120 -0.002 0.000 0.297 32 V C -0.627 175.467 176.094 0.001 0.000 1.027 32 V CA -0.940 61.366 62.300 0.010 0.000 0.855 32 V CB 1.596 33.421 31.823 0.003 0.000 0.995 32 V HN 0.711 nan 8.190 nan 0.000 0.424 33 I N 2.648 123.217 120.570 -0.001 0.000 2.569 33 I HA 0.461 4.630 4.170 -0.002 0.000 0.296 33 I C 0.532 176.636 176.117 -0.020 0.000 1.028 33 I CA -0.778 60.513 61.300 -0.015 0.000 1.082 33 I CB 2.100 40.084 38.000 -0.026 0.000 1.264 33 I HN 0.703 nan 8.210 nan 0.000 0.429 34 E N 2.346 122.532 120.200 -0.023 0.000 2.437 34 E HA -0.062 4.287 4.350 -0.002 0.000 0.263 34 E C -0.069 176.509 176.600 -0.036 0.000 1.030 34 E CA -0.044 56.340 56.400 -0.026 0.000 0.934 34 E CB 0.504 30.190 29.700 -0.022 0.000 0.943 34 E HN 0.361 nan 8.360 nan 0.000 0.444 35 E N 3.147 123.325 120.200 -0.037 0.000 2.820 35 E HA -0.082 4.267 4.350 -0.002 0.000 0.251 35 E C -0.770 175.798 176.600 -0.054 0.000 0.944 35 E CA 0.909 57.280 56.400 -0.048 0.000 0.955 35 E CB 0.027 29.701 29.700 -0.042 0.000 0.904 35 E HN 0.422 nan 8.360 nan 0.000 0.513 36 M N 1.584 121.140 119.600 -0.074 0.000 2.520 36 M HA 0.406 4.885 4.480 -0.002 0.000 0.280 36 M C -0.999 175.238 176.300 -0.104 0.000 1.232 36 M CA -0.777 54.474 55.300 -0.081 0.000 0.892 36 M CB 1.953 34.501 32.600 -0.088 0.000 1.728 36 M HN 0.056 nan 8.290 nan 0.000 0.475 37 S N 2.759 118.408 115.700 -0.084 0.000 3.940 37 S HA 0.421 4.890 4.470 -0.002 0.000 0.210 37 S C -0.064 174.476 174.600 -0.100 0.000 1.419 37 S CA -0.611 57.546 58.200 -0.072 0.000 0.912 37 S CB -0.975 62.205 63.200 -0.034 0.000 1.489 37 S HN 0.476 nan 8.310 nan 0.000 0.469 38 L N 3.764 124.860 121.223 -0.213 0.000 2.453 38 L HA 0.238 4.577 4.340 -0.002 0.000 0.272 38 L C -1.666 175.138 176.870 -0.111 0.000 1.182 38 L CA -1.530 53.130 54.840 -0.300 0.000 0.858 38 L CB 0.022 41.604 42.059 -0.795 0.000 1.120 38 L HN 0.232 nan 8.230 nan 0.000 0.474 39 P HA 0.414 nan 4.420 nan 0.000 0.276 39 P C 0.022 177.451 177.300 0.214 0.000 1.244 39 P CA 0.055 63.209 63.100 0.091 0.000 0.801 39 P CB 1.192 32.924 31.700 0.054 0.000 1.006 40 G N 0.544 109.493 108.800 0.249 0.000 2.631 40 G HA2 -0.122 3.837 3.960 -0.002 0.000 0.504 40 G HA3 -0.122 3.837 3.960 -0.002 0.000 0.504 40 G C -0.836 174.270 174.900 0.344 0.000 1.306 40 G CA -0.927 44.327 45.100 0.255 0.000 0.897 40 G HN 0.664 nan 8.290 nan 0.000 0.520 41 R N -0.209 120.404 120.500 0.188 0.000 2.582 41 R HA 0.582 4.921 4.340 -0.002 0.000 0.271 41 R C 0.362 176.677 176.300 0.025 0.000 1.078 41 R CA 0.556 56.681 56.100 0.042 0.000 1.127 41 R CB 0.664 30.931 30.300 -0.054 0.000 1.038 41 R HN 0.779 nan 8.270 nan 0.000 0.500 42 W N 0.218 121.358 121.300 -0.266 0.000 3.025 42 W HA 0.508 5.168 4.660 -0.001 0.000 0.343 42 W C -1.633 174.734 176.519 -0.253 0.000 1.246 42 W CA -1.001 56.059 57.345 -0.475 0.000 1.178 42 W CB 0.905 29.769 29.460 -0.994 0.000 1.463 42 W HN 0.395 nan 8.180 nan 0.000 0.578 43 K N 2.232 122.649 120.400 0.029 0.000 2.324 43 K HA 0.508 4.827 4.320 -0.002 0.000 0.253 43 K C -2.595 174.141 176.600 0.227 0.000 0.932 43 K CA -1.669 54.606 56.287 -0.020 0.000 0.799 43 K CB 2.470 34.955 32.500 -0.026 0.000 1.154 43 K HN -0.065 nan 8.250 nan 0.000 0.425 44 P HA 0.122 nan 4.420 nan 0.000 0.271 44 P C -1.473 175.911 177.300 0.142 0.000 1.218 44 P CA -0.189 63.076 63.100 0.275 0.000 0.780 44 P CB 0.783 32.604 31.700 0.201 0.000 0.901 45 K N 1.922 122.399 120.400 0.129 0.000 2.532 45 K HA 0.594 4.913 4.320 -0.002 0.000 0.265 45 K C -1.323 175.339 176.600 0.104 0.000 0.948 45 K CA -0.709 55.637 56.287 0.098 0.000 0.842 45 K CB 1.429 33.984 32.500 0.092 0.000 1.392 45 K HN 0.334 nan 8.250 nan 0.000 0.436 46 M N 4.795 124.467 119.600 0.120 0.000 2.393 46 M HA 0.461 4.940 4.480 -0.002 0.000 0.316 46 M C -0.490 175.984 176.300 0.290 0.000 1.087 46 M CA -0.786 54.629 55.300 0.192 0.000 0.937 46 M CB 1.320 34.012 32.600 0.154 0.000 1.668 46 M HN 0.614 nan 8.290 nan 0.000 0.438 47 I N -0.642 120.093 120.570 0.274 0.000 2.689 47 I HA 1.007 5.176 4.170 -0.002 0.000 0.299 47 I C -0.228 175.779 176.117 -0.183 0.000 1.059 47 I CA -0.806 60.568 61.300 0.125 0.000 1.055 47 I CB 2.409 40.429 38.000 0.033 0.000 1.243 47 I HN 0.651 nan 8.210 nan 0.000 0.425 48 G N 2.126 110.535 108.800 -0.651 0.000 2.495 48 G HA2 0.789 4.748 3.960 -0.002 0.000 0.318 48 G HA3 0.789 4.748 3.960 -0.002 0.000 0.318 48 G C -0.715 173.830 174.900 -0.592 0.000 1.257 48 G CA -0.550 43.745 45.100 -1.343 0.000 0.962 48 G HN 1.134 nan 8.290 nan 0.000 0.483 49 G N -0.207 108.327 108.800 -0.443 0.000 2.753 49 G HA2 0.483 4.442 3.960 -0.002 0.000 0.303 49 G HA3 0.483 4.442 3.960 -0.002 0.000 0.303 49 G C -0.724 174.076 174.900 -0.167 0.000 1.242 49 G CA -0.982 43.979 45.100 -0.232 0.000 0.810 49 G HN 0.714 nan 8.290 nan 0.000 0.515 50 I N 1.644 122.153 120.570 -0.101 0.000 2.683 50 I HA 0.279 4.448 4.170 -0.002 0.000 0.286 50 I C 1.574 177.657 176.117 -0.057 0.000 1.175 50 I CA 2.075 63.336 61.300 -0.065 0.000 1.429 50 I CB 0.703 38.676 38.000 -0.045 0.000 1.371 50 I HN 1.189 nan 8.210 nan 0.000 0.569 51 G N 3.603 112.381 108.800 -0.036 0.000 2.234 51 G HA2 -0.044 3.915 3.960 -0.002 0.000 0.235 51 G HA3 -0.044 3.915 3.960 -0.002 0.000 0.235 51 G C 0.513 175.414 174.900 0.001 0.000 0.997 51 G CA -0.181 44.910 45.100 -0.015 0.000 0.623 51 G HN 1.551 nan 8.290 nan 0.000 0.514 52 G N -1.287 107.495 108.800 -0.030 0.000 2.306 52 G HA2 0.398 4.357 3.960 -0.002 0.000 0.262 52 G HA3 0.398 4.357 3.960 -0.002 0.000 0.262 52 G C -0.586 174.266 174.900 -0.080 0.000 1.263 52 G CA -0.141 44.984 45.100 0.041 0.000 1.088 52 G HN 1.078 nan 8.290 nan 0.000 0.489 53 F N 0.884 120.837 119.950 0.005 0.000 2.470 53 F HA 0.808 5.334 4.527 -0.001 0.000 0.329 53 F C 1.053 176.856 175.800 0.006 0.000 1.072 53 F CA -0.355 57.648 58.000 0.006 0.000 0.989 53 F CB 1.751 40.756 39.000 0.008 0.000 1.193 53 F HN 0.633 nan 8.300 nan 0.000 0.481 54 I N -1.045 119.626 120.570 0.168 0.000 2.785 54 I HA 0.590 4.759 4.170 -0.002 0.000 0.302 54 I C -1.310 174.878 176.117 0.118 0.000 1.069 54 I CA -1.173 60.190 61.300 0.106 0.000 1.045 54 I CB 2.220 40.247 38.000 0.044 0.000 1.236 54 I HN 0.404 nan 8.210 nan 0.000 0.429 55 K N 4.129 124.577 120.400 0.080 0.000 2.258 55 K HA 0.604 4.923 4.320 -0.002 0.000 0.284 55 K C -0.585 176.037 176.600 0.036 0.000 1.051 55 K CA -0.621 55.706 56.287 0.066 0.000 0.923 55 K CB 1.792 34.322 32.500 0.051 0.000 1.046 55 K HN 0.595 nan 8.250 nan 0.000 0.474 56 V N -0.243 119.695 119.914 0.040 0.000 3.130 56 V HA 0.559 4.678 4.120 -0.002 0.000 0.310 56 V C -0.819 175.272 176.094 -0.004 0.000 1.158 56 V CA -1.390 60.915 62.300 0.009 0.000 1.029 56 V CB 1.955 33.798 31.823 0.034 0.000 1.057 56 V HN 0.673 nan 8.190 nan 0.000 0.436 57 R N 1.651 122.104 120.500 -0.078 0.000 2.255 57 R HA 0.461 4.800 4.340 -0.002 0.000 0.326 57 R C -0.599 175.700 176.300 -0.002 0.000 0.986 57 R CA -0.420 55.591 56.100 -0.148 0.000 0.847 57 R CB 1.738 31.646 30.300 -0.653 0.000 1.111 57 R HN 0.891 nan 8.270 nan 0.000 0.452 58 Q N 3.501 123.334 119.800 0.055 0.000 2.322 58 Q HA 0.172 4.511 4.340 -0.002 0.000 0.256 58 Q C -1.404 174.584 176.000 -0.020 0.000 0.960 58 Q CA -0.330 55.513 55.803 0.068 0.000 0.934 58 Q CB 0.633 29.418 28.738 0.078 0.000 1.200 58 Q HN 0.496 nan 8.270 nan 0.000 0.435 59 Y N 2.547 122.920 120.300 0.121 0.000 2.335 59 Y HA 0.314 4.863 4.550 -0.001 0.000 0.338 59 Y C -0.209 175.737 175.900 0.077 0.000 0.977 59 Y CA -0.808 57.361 58.100 0.115 0.000 1.114 59 Y CB 1.476 39.986 38.460 0.084 0.000 1.182 59 Y HN 0.588 nan 8.280 nan 0.000 0.463 60 D N 2.462 122.980 120.400 0.197 0.000 2.268 60 D HA 0.174 4.813 4.640 -0.002 0.000 0.249 60 D C -0.203 176.167 176.300 0.117 0.000 1.008 60 D CA -0.216 53.860 54.000 0.126 0.000 0.939 60 D CB 1.187 42.036 40.800 0.081 0.000 1.170 60 D HN 0.476 nan 8.370 nan 0.000 0.468 61 Q N 0.094 119.943 119.800 0.082 0.000 2.468 61 Q HA -0.166 4.173 4.340 -0.002 0.000 0.289 61 Q C -0.524 175.513 176.000 0.063 0.000 1.299 61 Q CA 0.599 56.440 55.803 0.063 0.000 0.838 61 Q CB -1.095 27.676 28.738 0.055 0.000 1.195 61 Q HN 0.422 nan 8.270 nan 0.000 0.456 62 I N 1.104 121.713 120.570 0.065 0.000 2.395 62 I HA 0.260 4.429 4.170 -0.002 0.000 0.289 62 I C 1.246 177.378 176.117 0.025 0.000 1.023 62 I CA -0.692 60.633 61.300 0.041 0.000 1.350 62 I CB 0.762 38.782 38.000 0.033 0.000 1.409 62 I HN 0.108 nan 8.210 nan 0.000 0.507 63 I N 7.221 127.800 120.570 0.014 0.000 2.416 63 I HA 0.306 4.475 4.170 -0.002 0.000 0.288 63 I C 0.182 176.301 176.117 0.004 0.000 1.051 63 I CA 0.080 61.386 61.300 0.011 0.000 1.375 63 I CB 0.938 38.943 38.000 0.009 0.000 1.407 63 I HN 0.463 nan 8.210 nan 0.000 0.516 64 I N 5.784 126.361 120.570 0.010 0.000 2.828 64 I HA 0.423 4.592 4.170 -0.002 0.000 0.302 64 I C -1.000 175.127 176.117 0.018 0.000 1.101 64 I CA -0.447 60.858 61.300 0.008 0.000 1.031 64 I CB 2.355 40.359 38.000 0.007 0.000 1.231 64 I HN 0.616 nan 8.210 nan 0.000 0.427 65 E N 6.704 126.915 120.200 0.018 0.000 2.187 65 E HA 0.537 4.886 4.350 -0.002 0.000 0.268 65 E C -1.622 175.002 176.600 0.039 0.000 0.896 65 E CA -0.718 55.701 56.400 0.032 0.000 0.766 65 E CB 1.734 31.447 29.700 0.022 0.000 1.142 65 E HN 0.540 nan 8.360 nan 0.000 0.408 66 I N 3.660 124.269 120.570 0.064 0.000 2.420 66 I HA 0.325 4.494 4.170 -0.002 0.000 0.282 66 I C 0.243 176.416 176.117 0.092 0.000 1.019 66 I CA -0.465 60.867 61.300 0.054 0.000 1.130 66 I CB 1.711 39.729 38.000 0.030 0.000 1.262 66 I HN 0.796 nan 8.210 nan 0.000 0.454 67 A N 4.797 127.662 122.820 0.074 0.000 2.704 67 A HA -0.095 4.224 4.320 -0.002 0.000 0.299 67 A C 1.529 179.224 177.584 0.184 0.000 1.507 67 A CA 1.072 53.169 52.037 0.100 0.000 0.776 67 A CB -1.791 17.254 19.000 0.074 0.000 1.027 67 A HN 1.825 nan 8.150 nan 0.000 0.475 68 G N -2.262 106.607 108.800 0.114 0.000 2.199 68 G HA2 -0.271 3.688 3.960 -0.002 0.000 0.254 68 G HA3 -0.271 3.688 3.960 -0.002 0.000 0.254 68 G C -0.026 174.864 174.900 -0.017 0.000 0.982 68 G CA 0.609 45.737 45.100 0.046 0.000 0.632 68 G HN 1.506 nan 8.290 nan 0.000 0.529 69 H N 1.135 120.206 119.070 0.001 0.000 2.488 69 H HA 0.354 4.909 4.556 -0.002 0.000 0.322 69 H C 0.211 175.540 175.328 0.002 0.000 1.078 69 H CA -0.479 55.570 56.048 0.002 0.000 1.260 69 H CB 1.014 30.777 29.762 0.002 0.000 1.425 69 H HN 0.224 nan 8.280 nan 0.000 0.471 70 K N 1.801 122.246 120.400 0.075 0.000 2.270 70 K HA 0.526 4.845 4.320 -0.002 0.000 0.276 70 K C -0.354 176.280 176.600 0.057 0.000 1.023 70 K CA -0.321 55.995 56.287 0.049 0.000 0.955 70 K CB 1.060 33.572 32.500 0.020 0.000 0.975 70 K HN 0.604 nan 8.250 nan 0.000 0.471 71 A N 2.843 125.688 122.820 0.042 0.000 2.594 71 A HA 0.779 5.098 4.320 -0.002 0.000 0.291 71 A C -1.577 176.024 177.584 0.028 0.000 1.105 71 A CA -0.783 51.275 52.037 0.036 0.000 0.694 71 A CB 1.368 20.389 19.000 0.035 0.000 1.291 71 A HN 0.754 nan 8.150 nan 0.000 0.410 72 I N 0.220 120.806 120.570 0.027 0.000 2.649 72 I HA 0.672 4.841 4.170 -0.002 0.000 0.289 72 I C -0.159 175.976 176.117 0.031 0.000 1.222 72 I CA 0.479 61.795 61.300 0.028 0.000 1.046 72 I CB 1.816 39.831 38.000 0.026 0.000 1.272 72 I HN 1.430 nan 8.210 nan 0.000 0.425 73 G N 3.777 112.599 108.800 0.037 0.000 2.348 73 G HA2 0.243 4.202 3.960 -0.002 0.000 0.296 73 G HA3 0.243 4.202 3.960 -0.002 0.000 0.296 73 G C -1.318 173.616 174.900 0.056 0.000 1.258 73 G CA -0.524 44.601 45.100 0.042 0.000 0.868 73 G HN 0.439 nan 8.290 nan 0.000 0.488 74 T N 0.371 114.961 114.554 0.059 0.000 2.851 74 T HA 0.530 4.879 4.350 -0.002 0.000 0.298 74 T C -0.200 174.548 174.700 0.080 0.000 0.977 74 T CA 0.057 62.204 62.100 0.079 0.000 1.126 74 T CB 1.245 70.154 68.868 0.069 0.000 0.916 74 T HN 0.607 nan 8.240 nan 0.000 0.529 75 V N 4.922 124.904 119.914 0.114 0.000 2.656 75 V HA 0.456 4.575 4.120 -0.002 0.000 0.307 75 V C -0.331 175.855 176.094 0.153 0.000 1.051 75 V CA -0.934 61.426 62.300 0.101 0.000 0.893 75 V CB 1.837 33.697 31.823 0.062 0.000 0.999 75 V HN 0.708 nan 8.190 nan 0.000 0.426 76 L N 4.791 126.079 121.223 0.107 0.000 2.295 76 L HA 0.694 5.033 4.340 -0.002 0.000 0.285 76 L C -0.688 176.234 176.870 0.086 0.000 1.035 76 L CA -0.742 54.163 54.840 0.110 0.000 0.806 76 L CB 1.740 43.841 42.059 0.070 0.000 1.214 76 L HN 0.331 nan 8.230 nan 0.000 0.426 77 V N 2.240 122.216 119.914 0.103 0.000 2.495 77 V HA 0.949 5.068 4.120 -0.002 0.000 0.298 77 V C 0.376 176.467 176.094 -0.006 0.000 1.031 77 V CA -0.191 62.134 62.300 0.041 0.000 0.871 77 V CB 1.393 33.249 31.823 0.054 0.000 0.988 77 V HN 1.024 nan 8.190 nan 0.000 0.432 78 G N 5.041 113.829 108.800 -0.020 0.000 2.335 78 G HA2 0.390 4.349 3.960 -0.002 0.000 0.291 78 G HA3 0.390 4.349 3.960 -0.002 0.000 0.291 78 G C -3.103 171.783 174.900 -0.022 0.000 1.261 78 G CA -0.407 44.675 45.100 -0.031 0.000 0.871 78 G HN 0.396 nan 8.290 nan 0.000 0.491 79 P HA 0.202 nan 4.420 nan 0.000 0.220 79 P C 0.244 177.539 177.300 -0.009 0.000 1.778 79 P CA 0.250 63.342 63.100 -0.012 0.000 0.912 79 P CB -0.095 31.600 31.700 -0.008 0.000 1.861 80 T N 2.105 116.653 114.554 -0.011 0.000 2.907 80 T HA 0.230 4.579 4.350 -0.002 0.000 0.298 80 T C -1.151 173.542 174.700 -0.012 0.000 1.017 80 T CA -1.687 60.406 62.100 -0.012 0.000 1.118 80 T CB 0.523 69.384 68.868 -0.012 0.000 0.948 80 T HN 0.088 nan 8.240 nan 0.000 0.531 81 P HA 0.283 nan 4.420 nan 0.000 0.241 81 P C -0.384 176.909 177.300 -0.011 0.000 1.191 81 P CA 0.057 63.151 63.100 -0.011 0.000 0.771 81 P CB 0.195 31.888 31.700 -0.011 0.000 0.929 82 A N -0.029 122.783 122.820 -0.013 0.000 2.520 82 A HA 0.497 4.816 4.320 -0.002 0.000 0.298 82 A C -0.740 176.837 177.584 -0.012 0.000 1.051 82 A CA -0.709 51.321 52.037 -0.012 0.000 0.690 82 A CB 0.877 19.870 19.000 -0.012 0.000 1.281 82 A HN -0.156 nan 8.150 nan 0.000 0.402 83 N N 1.183 119.876 118.700 -0.011 0.000 2.470 83 N HA 0.403 5.142 4.740 -0.002 0.000 0.268 83 N C -0.958 174.546 175.510 -0.009 0.000 1.136 83 N CA 0.461 53.504 53.050 -0.011 0.000 0.961 83 N CB 0.798 39.278 38.487 -0.011 0.000 1.067 83 N HN 0.550 nan 8.380 nan 0.000 0.468 84 I N 3.501 124.066 120.570 -0.008 0.000 2.439 84 I HA 0.269 4.438 4.170 -0.002 0.000 0.285 84 I C -0.322 175.791 176.117 -0.005 0.000 1.021 84 I CA -0.691 60.605 61.300 -0.008 0.000 1.091 84 I CB 1.593 39.586 38.000 -0.011 0.000 1.242 84 I HN 0.162 nan 8.210 nan 0.000 0.439 85 I N 5.695 126.262 120.570 -0.006 0.000 2.301 85 I HA 0.349 4.518 4.170 -0.002 0.000 0.292 85 I C 0.927 177.041 176.117 -0.005 0.000 1.046 85 I CA 0.117 61.415 61.300 -0.004 0.000 1.282 85 I CB 0.469 38.466 38.000 -0.006 0.000 1.409 85 I HN 0.594 nan 8.210 nan 0.000 0.484 86 G N 5.805 114.605 108.800 -0.001 0.000 2.557 86 G HA2 0.393 4.352 3.960 -0.002 0.000 0.302 86 G HA3 0.393 4.352 3.960 -0.002 0.000 0.302 86 G C 0.839 175.739 174.900 0.000 0.000 1.311 86 G CA -0.553 44.546 45.100 -0.001 0.000 1.030 86 G HN 0.563 nan 8.290 nan 0.000 0.509 87 R N 0.092 120.592 120.500 0.001 0.000 2.152 87 R HA -0.114 4.225 4.340 -0.002 0.000 0.232 87 R C 2.364 178.667 176.300 0.005 0.000 1.117 87 R CA 1.260 57.360 56.100 0.001 0.000 0.981 87 R CB -0.115 30.186 30.300 0.002 0.000 0.870 87 R HN 0.698 nan 8.270 nan 0.000 0.451 88 N N 1.254 119.960 118.700 0.009 0.000 2.205 88 N HA -0.194 4.545 4.740 -0.002 0.000 0.186 88 N C 1.497 177.015 175.510 0.013 0.000 1.015 88 N CA 1.457 54.516 53.050 0.014 0.000 0.862 88 N CB -0.227 38.272 38.487 0.020 0.000 0.986 88 N HN 0.301 nan 8.380 nan 0.000 0.429 89 L N -0.276 120.953 121.223 0.010 0.000 2.470 89 L HA 0.222 4.561 4.340 -0.002 0.000 0.219 89 L C 2.412 179.282 176.870 -0.000 0.000 1.071 89 L CA -0.010 54.836 54.840 0.009 0.000 0.850 89 L CB -0.154 41.911 42.059 0.011 0.000 1.040 89 L HN -0.022 nan 8.230 nan 0.000 0.475 90 L N 0.298 121.517 121.223 -0.007 0.000 2.079 90 L HA -0.189 4.150 4.340 -0.002 0.000 0.210 90 L C 2.810 179.669 176.870 -0.019 0.000 1.081 90 L CA 1.955 56.784 54.840 -0.019 0.000 0.752 90 L CB -0.993 41.056 42.059 -0.018 0.000 0.896 90 L HN 0.446 nan 8.230 nan 0.000 0.433 91 T N -3.438 111.111 114.554 -0.008 0.000 2.833 91 T HA -0.226 4.123 4.350 -0.002 0.000 0.269 91 T C 1.732 176.432 174.700 -0.000 0.000 1.054 91 T CA 1.002 63.099 62.100 -0.005 0.000 1.135 91 T CB -0.275 68.594 68.868 0.001 0.000 0.869 91 T HN 0.402 nan 8.240 nan 0.000 0.466 92 Q N 0.864 120.667 119.800 0.005 0.000 2.297 92 Q HA 0.161 4.500 4.340 -0.002 0.000 0.204 92 Q C 2.233 178.247 176.000 0.024 0.000 0.962 92 Q CA 1.078 56.891 55.803 0.017 0.000 0.879 92 Q CB -0.360 28.392 28.738 0.022 0.000 0.947 92 Q HN 0.851 nan 8.270 nan 0.000 0.462 93 I N -4.375 116.194 120.570 -0.001 0.000 3.928 93 I HA 0.404 4.573 4.170 -0.002 0.000 0.335 93 I C 0.751 176.828 176.117 -0.067 0.000 1.325 93 I CA 0.358 61.642 61.300 -0.026 0.000 1.107 93 I CB 0.175 38.113 38.000 -0.103 0.000 1.014 93 I HN 0.107 nan 8.210 nan 0.000 0.400 94 G N 1.856 110.636 108.800 -0.033 0.000 2.160 94 G HA2 -0.200 3.759 3.960 -0.002 0.000 0.244 94 G HA3 -0.200 3.759 3.960 -0.002 0.000 0.244 94 G C 0.309 175.179 174.900 -0.049 0.000 1.022 94 G CA 0.047 45.130 45.100 -0.029 0.000 0.741 94 G HN 0.943 nan 8.290 nan 0.000 0.508 95 A N 0.072 122.858 122.820 -0.057 0.000 2.388 95 A HA 0.857 5.176 4.320 -0.002 0.000 0.257 95 A C 0.772 178.337 177.584 -0.032 0.000 1.095 95 A CA 0.991 52.995 52.037 -0.055 0.000 0.791 95 A CB 0.612 19.577 19.000 -0.058 0.000 1.029 95 A HN 1.828 nan 8.150 nan 0.000 0.489 96 T N -0.006 114.531 114.554 -0.028 0.000 2.906 96 T HA 0.644 4.993 4.350 -0.002 0.000 0.295 96 T C -0.567 174.129 174.700 -0.007 0.000 1.075 96 T CA -0.726 61.363 62.100 -0.018 0.000 1.005 96 T CB 1.067 69.920 68.868 -0.024 0.000 1.136 96 T HN 0.511 nan 8.240 nan 0.000 0.498 97 L N 1.810 123.040 121.223 0.011 0.000 2.295 97 L HA 0.581 4.920 4.340 -0.002 0.000 0.285 97 L C -0.937 175.963 176.870 0.050 0.000 1.035 97 L CA -0.795 54.075 54.840 0.049 0.000 0.806 97 L CB 1.173 43.284 42.059 0.086 0.000 1.214 97 L HN 0.796 nan 8.230 nan 0.000 0.426 98 N N 4.126 122.870 118.700 0.073 0.000 2.295 98 N HA 0.713 5.452 4.740 -0.002 0.000 0.293 98 N C -1.226 174.364 175.510 0.134 0.000 1.040 98 N CA -0.372 52.684 53.050 0.009 0.000 0.840 98 N CB 1.923 40.401 38.487 -0.014 0.000 1.468 98 N HN 0.370 nan 8.380 nan 0.000 0.478 99 F N 0.000 119.926 119.950 -0.040 0.000 2.286 99 F HA 0.000 4.526 4.527 -0.002 0.000 0.279 99 F CA 0.000 57.974 58.000 -0.043 0.000 1.383 99 F CB 0.000 38.969 39.000 -0.052 0.000 1.145 99 F HN 0.000 nan 8.300 nan 0.000 0.574