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 1qbu_1_B DATA FIRST_RESID 1 DATA SEQUENCE PQVTLWQRPL VTIKIGGQLK EALLDTGADD TVLEEMSLPG RWKPKMIGGI DATA SEQUENCE GGFIKVRQYD QILIEICGHK AIGTVLVGPT PVNIIGRNLL 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 0.000 177.333 177.300 0.055 0.000 1.155 1 P CA 0.000 63.135 63.100 0.059 0.000 0.800 1 P CB 0.000 31.732 31.700 0.052 0.000 0.726 2 Q N 2.244 122.073 119.800 0.047 0.000 2.256 2 Q HA 0.129 nan 4.340 nan 0.000 0.232 2 Q C -1.614 174.416 176.000 0.050 0.000 0.965 2 Q CA -0.430 55.401 55.803 0.047 0.000 0.908 2 Q CB 0.906 29.672 28.738 0.047 0.000 1.209 2 Q HN 0.131 8.428 8.270 0.044 0.000 0.489 3 V N 0.753 120.698 119.914 0.051 0.000 2.623 3 V HA 0.234 nan 4.120 nan 0.000 0.304 3 V C -0.789 175.344 176.094 0.065 0.000 1.054 3 V CA 0.016 62.350 62.300 0.057 0.000 0.882 3 V CB 0.960 32.810 31.823 0.046 0.000 1.002 3 V HN 0.122 8.340 8.190 0.046 0.000 0.424 4 T N 2.390 117.006 114.554 0.103 0.000 2.922 4 T HA 0.262 nan 4.350 nan 0.000 0.285 4 T C 0.631 175.389 174.700 0.096 0.000 1.005 4 T CA -0.876 61.303 62.100 0.132 0.000 1.061 4 T CB 1.285 70.326 68.868 0.287 0.000 1.007 4 T HN 0.048 8.356 8.240 0.114 0.000 0.502 5 L N 0.999 122.206 121.223 -0.026 0.000 2.737 5 L HA 0.256 nan 4.340 nan 0.000 0.236 5 L C 0.290 177.061 176.870 -0.166 0.000 1.219 5 L CA 0.400 55.179 54.840 -0.101 0.000 1.021 5 L CB -1.122 40.836 42.059 -0.169 0.000 1.291 5 L HN 0.453 8.642 8.230 -0.068 0.000 0.470 6 W N -0.542 120.757 121.300 -0.003 0.000 2.518 6 W HA -0.132 nan 4.660 nan 0.000 0.273 6 W C 0.519 177.036 176.519 -0.003 0.000 1.247 6 W CA 0.530 57.874 57.345 -0.002 0.000 1.288 6 W CB 0.557 30.017 29.460 0.001 0.000 1.107 6 W HN -0.592 7.607 8.180 0.239 0.124 0.586 7 Q N -1.122 118.808 119.800 0.216 0.000 2.333 7 Q HA 0.243 nan 4.340 nan 0.000 0.266 7 Q C -1.101 174.936 176.000 0.061 0.000 1.053 7 Q CA -1.672 54.208 55.803 0.127 0.000 0.890 7 Q CB 2.077 30.881 28.738 0.110 0.000 1.337 7 Q HN -0.859 7.491 8.270 0.186 0.032 0.474 8 R N 1.516 122.040 120.500 0.040 0.000 2.449 8 R HA 0.126 nan 4.340 nan 0.000 0.296 8 R C -1.433 174.879 176.300 0.020 0.000 1.047 8 R CA -1.570 54.540 56.100 0.017 0.000 1.018 8 R CB -0.395 29.911 30.300 0.011 0.000 0.962 8 R HN 0.268 8.565 8.270 0.045 0.000 0.428 9 P HA 0.057 nan 4.420 nan 0.000 0.263 9 P C -1.879 175.429 177.300 0.013 0.000 1.601 9 P CA -0.212 62.898 63.100 0.016 0.000 1.161 9 P CB -0.603 31.102 31.700 0.008 0.000 1.730 10 L N 4.052 125.284 121.223 0.016 0.000 2.307 10 L HA 0.650 nan 4.340 nan 0.000 0.282 10 L C -0.474 176.405 176.870 0.015 0.000 1.051 10 L CA -0.662 54.186 54.840 0.012 0.000 0.804 10 L CB 1.190 43.256 42.059 0.011 0.000 1.197 10 L HN -0.301 7.922 8.230 0.021 0.020 0.431 11 V N -2.003 117.919 119.914 0.013 0.000 3.167 11 V HA 0.601 nan 4.120 nan 0.000 0.310 11 V C -1.636 174.463 176.094 0.008 0.000 1.207 11 V CA -2.841 59.468 62.300 0.014 0.000 1.059 11 V CB 4.209 36.046 31.823 0.024 0.000 1.079 11 V HN 0.301 8.497 8.190 0.011 0.000 0.446 12 T N -1.240 113.316 114.554 0.004 0.000 2.837 12 T HA 0.718 nan 4.350 nan 0.000 0.285 12 T C -0.014 174.686 174.700 -0.001 0.000 0.984 12 T CA -1.636 60.463 62.100 -0.002 0.000 1.049 12 T CB 0.079 68.943 68.868 -0.006 0.000 0.947 12 T HN 0.069 8.312 8.240 0.004 0.000 0.472 13 I N -2.865 117.703 120.570 -0.004 0.000 2.676 13 I HA 0.935 nan 4.170 nan 0.000 0.309 13 I C -1.649 174.462 176.117 -0.010 0.000 0.990 13 I CA -2.399 58.899 61.300 -0.004 0.000 1.168 13 I CB 1.979 39.975 38.000 -0.007 0.000 1.343 13 I HN 1.090 9.181 8.210 -0.007 0.115 0.482 14 K N 2.730 123.124 120.400 -0.010 0.000 2.394 14 K HA 0.610 nan 4.320 nan 0.000 0.260 14 K C -2.210 174.380 176.600 -0.017 0.000 0.967 14 K CA -1.181 55.097 56.287 -0.014 0.000 0.855 14 K CB 2.664 35.156 32.500 -0.013 0.000 1.101 14 K HN 0.577 8.713 8.250 -0.005 0.112 0.433 15 I N 6.072 126.626 120.570 -0.026 0.000 2.498 15 I HA 0.373 nan 4.170 nan 0.000 0.290 15 I C -0.687 175.405 176.117 -0.042 0.000 1.032 15 I CA -1.615 59.664 61.300 -0.036 0.000 1.073 15 I CB 2.759 40.729 38.000 -0.049 0.000 1.251 15 I HN 0.735 8.929 8.210 -0.027 0.000 0.426 16 G N 9.634 118.411 108.800 -0.039 0.000 2.321 16 G HA2 -0.421 nan 3.960 nan 0.000 0.287 16 G HA3 -0.421 nan 3.960 nan 0.000 0.287 16 G C -0.226 174.657 174.900 -0.027 0.000 1.018 16 G CA 0.714 45.792 45.100 -0.037 0.000 0.855 16 G HN 0.964 9.234 8.290 -0.034 0.000 0.507 17 G N -2.898 105.889 108.800 -0.021 0.000 2.176 17 G HA2 -0.345 nan 3.960 nan 0.000 0.253 17 G HA3 -0.345 nan 3.960 nan 0.000 0.253 17 G C -0.693 174.196 174.900 -0.018 0.000 0.979 17 G CA -0.296 44.794 45.100 -0.016 0.000 0.641 17 G HN 0.078 8.340 8.290 -0.020 0.016 0.530 18 Q N -1.039 118.747 119.800 -0.024 0.000 2.297 18 Q HA 0.268 nan 4.340 nan 0.000 0.268 18 Q C -1.876 174.110 176.000 -0.022 0.000 1.045 18 Q CA -1.568 54.221 55.803 -0.024 0.000 0.861 18 Q CB 3.115 31.834 28.738 -0.031 0.000 1.344 18 Q HN 0.041 8.110 8.270 -0.028 0.185 0.452 19 L N 1.620 122.832 121.223 -0.020 0.000 2.325 19 L HA 0.531 nan 4.340 nan 0.000 0.281 19 L C -1.367 175.492 176.870 -0.017 0.000 1.004 19 L CA -0.407 54.423 54.840 -0.017 0.000 0.823 19 L CB 1.139 43.190 42.059 -0.015 0.000 1.236 19 L HN 0.144 8.362 8.230 -0.019 0.000 0.415 20 K N 3.478 123.867 120.400 -0.017 0.000 2.509 20 K HA 0.389 nan 4.320 nan 0.000 0.266 20 K C -2.070 174.523 176.600 -0.012 0.000 0.987 20 K CA -1.963 54.314 56.287 -0.016 0.000 0.868 20 K CB 4.389 36.876 32.500 -0.021 0.000 1.421 20 K HN 0.291 8.531 8.250 -0.016 0.000 0.444 21 E N -0.354 119.840 120.200 -0.010 0.000 2.250 21 E HA 0.734 nan 4.350 nan 0.000 0.269 21 E C -1.160 175.437 176.600 -0.006 0.000 1.018 21 E CA -0.768 55.629 56.400 -0.006 0.000 0.873 21 E CB 2.348 32.046 29.700 -0.004 0.000 1.134 21 E HN 0.263 8.616 8.360 -0.012 0.000 0.403 22 A N -0.473 122.345 122.820 -0.002 0.000 2.594 22 A HA 0.587 nan 4.320 nan 0.000 0.295 22 A C -2.628 174.956 177.584 -0.000 0.000 1.071 22 A CA -0.925 51.109 52.037 -0.003 0.000 0.685 22 A CB 3.704 22.702 19.000 -0.003 0.000 1.285 22 A HN 0.889 9.039 8.150 0.001 0.000 0.405 23 L N 0.178 121.399 121.223 -0.003 0.000 2.290 23 L HA 0.659 nan 4.340 nan 0.000 0.284 23 L C -1.631 175.238 176.870 -0.003 0.000 1.078 23 L CA -1.192 53.646 54.840 -0.003 0.000 0.815 23 L CB 2.214 44.269 42.059 -0.007 0.000 1.162 23 L HN 0.775 8.882 8.230 -0.005 0.120 0.435 24 L N 7.410 128.632 121.223 -0.002 0.000 2.315 24 L HA 0.273 nan 4.340 nan 0.000 0.283 24 L C -0.809 176.054 176.870 -0.012 0.000 1.089 24 L CA 0.187 55.025 54.840 -0.003 0.000 0.833 24 L CB -0.213 41.846 42.059 0.001 0.000 1.170 24 L HN 0.287 8.517 8.230 -0.000 0.000 0.442 25 D N 7.027 127.420 120.400 -0.012 0.000 2.412 25 D HA 0.273 nan 4.640 nan 0.000 0.276 25 D C 0.574 176.862 176.300 -0.021 0.000 1.196 25 D CA -1.177 52.812 54.000 -0.018 0.000 0.905 25 D CB 1.036 41.828 40.800 -0.013 0.000 1.081 25 D HN 0.809 9.072 8.370 -0.008 0.103 0.502 26 T N -0.778 113.759 114.554 -0.029 0.000 2.996 26 T HA -0.092 nan 4.350 nan 0.000 0.271 26 T C 0.842 175.524 174.700 -0.031 0.000 1.126 26 T CA 1.874 63.956 62.100 -0.031 0.000 1.103 26 T CB -0.468 68.374 68.868 -0.043 0.000 0.870 26 T HN 0.212 8.432 8.240 -0.034 0.000 0.528 27 G N 0.360 109.141 108.800 -0.032 0.000 3.042 27 G HA2 0.078 nan 3.960 nan 0.000 0.212 27 G HA3 0.078 nan 3.960 nan 0.000 0.212 27 G C -1.388 173.503 174.900 -0.016 0.000 1.166 27 G CA -0.471 44.612 45.100 -0.028 0.000 0.767 27 G HN -0.608 7.737 8.290 -0.031 -0.074 0.546 28 A N 0.552 123.364 122.820 -0.012 0.000 2.301 28 A HA 0.303 nan 4.320 nan 0.000 0.312 28 A C -0.540 177.043 177.584 -0.001 0.000 1.182 28 A CA -1.224 50.810 52.037 -0.005 0.000 0.826 28 A CB 1.408 20.407 19.000 -0.003 0.000 1.134 28 A HN -0.058 7.919 8.150 -0.015 0.165 0.501 29 D N 2.545 122.947 120.400 0.003 0.000 2.178 29 D HA -0.223 nan 4.640 nan 0.000 0.202 29 D C -0.082 176.224 176.300 0.010 0.000 0.974 29 D CA 2.775 56.778 54.000 0.006 0.000 0.841 29 D CB 0.378 41.183 40.800 0.009 0.000 0.953 29 D HN 0.590 8.962 8.370 0.004 0.000 0.478 30 D N -3.992 116.416 120.400 0.012 0.000 2.566 30 D HA 0.185 nan 4.640 nan 0.000 0.254 30 D C -1.170 175.139 176.300 0.015 0.000 1.090 30 D CA -0.936 53.075 54.000 0.018 0.000 1.034 30 D CB 3.348 44.163 40.800 0.025 0.000 1.434 30 D HN -0.551 7.783 8.370 0.011 0.042 0.509 31 T N 1.459 116.024 114.554 0.019 0.000 2.779 31 T HA 0.240 nan 4.350 nan 0.000 0.280 31 T C -1.982 172.727 174.700 0.015 0.000 0.987 31 T CA -0.268 61.840 62.100 0.013 0.000 0.966 31 T CB 1.185 70.061 68.868 0.013 0.000 0.933 31 T HN 0.287 8.542 8.240 0.026 0.000 0.442 32 V N 7.645 127.563 119.914 0.007 0.000 2.577 32 V HA 0.910 nan 4.120 nan 0.000 0.303 32 V C -2.418 173.671 176.094 -0.008 0.000 1.042 32 V CA -1.569 60.734 62.300 0.005 0.000 0.872 32 V CB 2.562 34.391 31.823 0.009 0.000 0.998 32 V HN 0.093 8.285 8.190 0.003 0.000 0.423 33 L N 6.873 128.085 121.223 -0.018 0.000 2.286 33 L HA 0.788 nan 4.340 nan 0.000 0.265 33 L C -0.776 176.072 176.870 -0.037 0.000 1.012 33 L CA -1.980 52.842 54.840 -0.031 0.000 0.818 33 L CB 3.744 45.776 42.059 -0.045 0.000 1.337 33 L HN 1.115 9.231 8.230 -0.016 0.104 0.438 34 E N 0.183 120.359 120.200 -0.040 0.000 2.766 34 E HA -0.138 nan 4.350 nan 0.000 0.261 34 E C -0.834 175.731 176.600 -0.057 0.000 1.427 34 E CA -0.572 55.802 56.400 -0.043 0.000 1.085 34 E CB 0.590 30.267 29.700 -0.038 0.000 1.074 34 E HN 0.179 8.865 8.360 -0.038 -0.348 0.651 35 E N -0.037 120.129 120.200 -0.057 0.000 2.257 35 E HA 0.008 nan 4.350 nan 0.000 0.278 35 E C -0.763 175.796 176.600 -0.067 0.000 1.049 35 E CA 0.351 56.710 56.400 -0.069 0.000 0.876 35 E CB -0.076 29.587 29.700 -0.062 0.000 1.035 35 E HN 0.144 8.474 8.360 -0.049 0.000 0.419 36 M N 2.579 122.129 119.600 -0.083 0.000 2.682 36 M HA 0.162 nan 4.480 nan 0.000 0.272 36 M C -2.096 174.147 176.300 -0.095 0.000 1.232 36 M CA -0.921 54.333 55.300 -0.076 0.000 0.849 36 M CB 2.847 35.405 32.600 -0.070 0.000 1.695 36 M HN -0.265 7.963 8.290 -0.104 0.000 0.481 37 S N -0.172 115.486 115.700 -0.070 0.000 2.617 37 S HA 0.231 nan 4.470 nan 0.000 0.269 37 S C -1.441 173.093 174.600 -0.110 0.000 1.292 37 S CA -0.575 57.588 58.200 -0.061 0.000 1.010 37 S CB 0.743 63.938 63.200 -0.009 0.000 0.944 37 S HN 0.106 8.384 8.310 -0.053 0.000 0.536 38 L N 1.006 122.151 121.223 -0.130 0.000 2.493 38 L HA 0.323 nan 4.340 nan 0.000 0.265 38 L C -2.566 174.285 176.870 -0.032 0.000 0.954 38 L CA -2.984 51.736 54.840 -0.200 0.000 0.844 38 L CB 3.030 44.742 42.059 -0.579 0.000 1.302 38 L HN 0.066 8.268 8.230 -0.046 0.000 0.405 39 P HA 0.161 nan 4.420 nan 0.000 0.271 39 P C -1.201 176.205 177.300 0.177 0.000 1.233 39 P CA -0.172 62.984 63.100 0.093 0.000 0.764 39 P CB 0.109 31.841 31.700 0.053 0.000 0.825 40 G N 3.404 112.361 108.800 0.262 0.000 2.340 40 G HA2 -0.104 nan 3.960 nan 0.000 0.282 40 G HA3 -0.104 nan 3.960 nan 0.000 0.282 40 G C -2.403 172.700 174.900 0.338 0.000 1.312 40 G CA -0.005 45.262 45.100 0.278 0.000 0.942 40 G HN -0.104 8.352 8.290 0.277 0.000 0.495 41 R N -1.522 119.093 120.500 0.192 0.000 2.905 41 R HA 0.552 nan 4.340 nan 0.000 0.260 41 R C -1.759 174.428 176.300 -0.187 0.000 1.086 41 R CA -1.715 54.369 56.100 -0.026 0.000 0.978 41 R CB 3.369 33.537 30.300 -0.219 0.000 1.215 41 R HN 0.175 8.544 8.270 0.167 0.000 0.480 42 W N -3.376 117.667 121.300 -0.429 0.000 3.040 42 W HA 0.554 nan 4.660 nan 0.000 0.344 42 W C -1.907 174.435 176.519 -0.294 0.000 1.201 42 W CA -1.435 55.544 57.345 -0.609 0.000 1.119 42 W CB 1.815 30.560 29.460 -1.191 0.000 1.478 42 W HN -0.108 7.438 8.180 -1.056 0.000 0.586 43 K N -2.092 118.325 120.400 0.028 0.000 2.444 43 K HA 0.536 nan 4.320 nan 0.000 0.252 43 K C -2.629 174.132 176.600 0.268 0.000 0.993 43 K CA -3.076 53.230 56.287 0.032 0.000 0.847 43 K CB 2.570 35.052 32.500 -0.030 0.000 1.340 43 K HN -0.178 8.125 8.250 0.089 0.000 0.446 44 P HA 0.069 nan 4.420 nan 0.000 0.268 44 P C -1.431 175.938 177.300 0.115 0.000 1.205 44 P CA 0.171 63.391 63.100 0.201 0.000 0.771 44 P CB 0.294 32.092 31.700 0.164 0.000 0.858 45 K N 1.549 122.008 120.400 0.098 0.000 2.197 45 K HA 0.405 nan 4.320 nan 0.000 0.247 45 K C -1.945 174.698 176.600 0.073 0.000 1.077 45 K CA -1.488 54.842 56.287 0.072 0.000 0.882 45 K CB 3.900 36.438 32.500 0.062 0.000 1.396 45 K HN 0.282 8.593 8.250 0.101 0.000 0.482 46 M N 0.604 120.244 119.600 0.065 0.000 2.271 46 M HA 0.578 nan 4.480 nan 0.000 0.285 46 M C -1.808 174.538 176.300 0.076 0.000 1.059 46 M CA -0.814 54.536 55.300 0.083 0.000 0.940 46 M CB 1.972 34.616 32.600 0.074 0.000 1.636 46 M HN -0.165 8.158 8.290 0.054 0.000 0.460 47 I N -0.313 120.312 120.570 0.091 0.000 3.002 47 I HA 0.621 nan 4.170 nan 0.000 0.310 47 I C -2.468 173.711 176.117 0.104 0.000 1.087 47 I CA -2.588 58.757 61.300 0.075 0.000 1.017 47 I CB 3.617 41.650 38.000 0.054 0.000 1.226 47 I HN 0.955 9.121 8.210 0.108 0.109 0.443 48 G N -0.164 108.685 108.800 0.081 0.000 2.725 48 G HA2 0.759 nan 3.960 nan 0.000 0.288 48 G HA3 0.759 nan 3.960 nan 0.000 0.288 48 G C -1.566 173.372 174.900 0.063 0.000 1.399 48 G CA -0.795 44.365 45.100 0.101 0.000 0.859 48 G HN 0.140 8.464 8.290 0.057 0.000 0.479 49 G N -1.994 106.845 108.800 0.064 0.000 2.578 49 G HA2 0.369 nan 3.960 nan 0.000 0.302 49 G HA3 0.369 nan 3.960 nan 0.000 0.302 49 G C -1.241 173.683 174.900 0.040 0.000 1.243 49 G CA -0.221 44.902 45.100 0.038 0.000 0.843 49 G HN -0.073 8.272 8.290 0.090 0.000 0.486 50 I N 0.862 121.446 120.570 0.023 0.000 2.648 50 I HA -0.186 nan 4.170 nan 0.000 0.284 50 I C 0.552 176.682 176.117 0.022 0.000 1.153 50 I CA 2.332 63.644 61.300 0.021 0.000 1.426 50 I CB -0.090 37.914 38.000 0.008 0.000 1.381 50 I HN 0.348 8.567 8.210 0.015 0.000 0.571 51 G N 6.153 114.970 108.800 0.028 0.000 2.313 51 G HA2 -0.264 nan 3.960 nan 0.000 0.215 51 G HA3 -0.264 nan 3.960 nan 0.000 0.215 51 G C -0.548 174.376 174.900 0.041 0.000 1.023 51 G CA -0.697 44.413 45.100 0.018 0.000 0.626 51 G HN 0.523 8.833 8.290 0.034 0.000 0.503 52 G N 0.800 109.659 108.800 0.098 0.000 2.348 52 G HA2 -0.150 nan 3.960 nan 0.000 0.199 52 G HA3 -0.150 nan 3.960 nan 0.000 0.199 52 G C -3.065 172.006 174.900 0.284 0.000 1.235 52 G CA -0.301 44.944 45.100 0.243 0.000 1.264 52 G HN -0.332 7.836 8.290 0.085 0.174 0.543 53 F N -1.136 118.814 119.950 -0.001 0.000 2.585 53 F HA 0.842 nan 4.527 nan 0.000 0.319 53 F C -0.884 174.916 175.800 -0.000 0.000 1.165 53 F CA -2.976 55.025 58.000 0.000 0.000 0.949 53 F CB 1.404 40.405 39.000 0.002 0.000 1.218 53 F HN -0.301 7.817 8.300 -0.304 0.000 0.453 54 I N -2.387 118.247 120.570 0.107 0.000 2.947 54 I HA 0.570 nan 4.170 nan 0.000 0.314 54 I C -1.598 174.570 176.117 0.085 0.000 1.028 54 I CA -2.127 59.191 61.300 0.030 0.000 1.077 54 I CB 3.722 41.717 38.000 -0.008 0.000 1.274 54 I HN 1.024 9.219 8.210 0.147 0.103 0.485 55 K N 2.321 122.750 120.400 0.048 0.000 2.244 55 K HA 0.596 nan 4.320 nan 0.000 0.260 55 K C -1.852 174.761 176.600 0.022 0.000 0.951 55 K CA -1.116 55.207 56.287 0.060 0.000 0.826 55 K CB 1.413 33.948 32.500 0.058 0.000 1.108 55 K HN -0.155 8.101 8.250 0.010 0.000 0.433 56 V N -0.291 119.640 119.914 0.029 0.000 3.158 56 V HA 0.750 nan 4.120 nan 0.000 0.311 56 V C -2.011 174.084 176.094 0.002 0.000 1.181 56 V CA -2.886 59.415 62.300 0.001 0.000 1.054 56 V CB 4.067 35.905 31.823 0.025 0.000 1.085 56 V HN 0.622 8.844 8.190 0.053 0.000 0.446 57 R N -1.581 118.898 120.500 -0.035 0.000 2.494 57 R HA 0.737 nan 4.340 nan 0.000 0.305 57 R C -1.336 175.022 176.300 0.096 0.000 0.959 57 R CA -1.525 54.543 56.100 -0.054 0.000 0.864 57 R CB 2.222 32.178 30.300 -0.574 0.000 1.159 57 R HN 0.505 8.757 8.270 -0.030 0.000 0.446 58 Q N 2.668 122.530 119.800 0.103 0.000 2.312 58 Q HA 0.740 nan 4.340 nan 0.000 0.263 58 Q C -1.355 174.713 176.000 0.114 0.000 0.995 58 Q CA -1.601 54.306 55.803 0.173 0.000 0.853 58 Q CB 2.234 31.047 28.738 0.125 0.000 1.300 58 Q HN 0.997 9.242 8.270 0.144 0.112 0.448 59 Y N 1.266 121.638 120.300 0.120 0.000 2.425 59 Y HA 0.353 nan 4.550 nan 0.000 0.344 59 Y C -1.368 174.576 175.900 0.073 0.000 0.969 59 Y CA -1.315 56.856 58.100 0.118 0.000 1.052 59 Y CB 2.785 41.312 38.460 0.111 0.000 1.215 59 Y HN 0.647 9.226 8.280 0.498 0.000 0.451 60 D N 1.331 121.859 120.400 0.213 0.000 2.340 60 D HA 0.156 nan 4.640 nan 0.000 0.243 60 D C -0.504 175.867 176.300 0.117 0.000 0.988 60 D CA -1.191 52.888 54.000 0.131 0.000 0.959 60 D CB 2.845 43.697 40.800 0.086 0.000 1.226 60 D HN 0.357 8.854 8.370 0.211 0.000 0.509 61 Q N -3.779 116.069 119.800 0.080 0.000 2.493 61 Q HA -0.330 nan 4.340 nan 0.000 0.278 61 Q C -0.681 175.355 176.000 0.060 0.000 1.216 61 Q CA 0.760 56.601 55.803 0.062 0.000 0.875 61 Q CB -0.724 28.049 28.738 0.058 0.000 1.262 61 Q HN 0.434 8.746 8.270 0.070 0.000 0.468 62 I N -0.756 119.848 120.570 0.057 0.000 2.353 62 I HA 0.088 nan 4.170 nan 0.000 0.293 62 I C -0.771 175.357 176.117 0.019 0.000 0.992 62 I CA -2.954 58.365 61.300 0.031 0.000 1.268 62 I CB 0.315 38.323 38.000 0.013 0.000 1.387 62 I HN 0.025 8.273 8.210 0.063 0.000 0.478 63 L N 6.818 128.048 121.223 0.012 0.000 2.367 63 L HA 0.309 nan 4.340 nan 0.000 0.275 63 L C -1.494 175.378 176.870 0.003 0.000 1.129 63 L CA 0.050 54.897 54.840 0.011 0.000 0.839 63 L CB 0.623 42.687 42.059 0.009 0.000 1.133 63 L HN 0.462 8.698 8.230 0.011 0.000 0.453 64 I N 3.632 124.207 120.570 0.009 0.000 2.608 64 I HA 0.429 nan 4.170 nan 0.000 0.295 64 I C -2.208 173.920 176.117 0.018 0.000 1.049 64 I CA -1.476 59.828 61.300 0.006 0.000 1.063 64 I CB 3.398 41.401 38.000 0.005 0.000 1.248 64 I HN 0.850 8.959 8.210 0.016 0.111 0.424 65 E N 5.672 125.880 120.200 0.013 0.000 2.092 65 E HA 0.581 nan 4.350 nan 0.000 0.271 65 E C -1.387 175.226 176.600 0.022 0.000 0.919 65 E CA -1.641 54.772 56.400 0.021 0.000 0.760 65 E CB 1.898 31.601 29.700 0.005 0.000 1.106 65 E HN 0.434 8.796 8.360 0.003 0.000 0.408 66 I N 6.697 127.298 120.570 0.053 0.000 2.339 66 I HA 0.310 nan 4.170 nan 0.000 0.290 66 I C 0.277 176.421 176.117 0.044 0.000 0.994 66 I CA -0.567 60.768 61.300 0.058 0.000 1.191 66 I CB 0.543 38.597 38.000 0.090 0.000 1.343 66 I HN 0.908 9.063 8.210 0.086 0.106 0.458 67 C N 9.302 128.601 119.300 -0.002 0.000 5.885 67 C HA -0.380 nan 4.460 nan 0.000 0.328 67 C C 0.418 175.331 174.990 -0.128 0.000 2.433 67 C CA 2.854 61.828 59.018 -0.074 0.000 2.197 67 C CB -1.218 26.452 27.740 -0.116 0.000 3.236 67 C HN 0.770 9.003 8.230 0.005 0.000 0.260 68 G N 0.615 109.251 108.800 -0.273 0.000 5.084 68 G HA2 0.268 nan 3.960 nan 0.000 0.241 68 G HA3 0.268 nan 3.960 nan 0.000 0.241 68 G C -1.956 172.804 174.900 -0.233 0.000 0.918 68 G CA -0.219 44.756 45.100 -0.208 0.000 0.754 68 G HN 0.127 8.106 8.290 -0.517 0.000 0.478 69 H N 1.367 120.439 119.070 0.002 0.000 2.459 69 H HA 0.184 nan 4.556 nan 0.000 0.332 69 H C -1.010 174.319 175.328 0.002 0.000 1.094 69 H CA -1.305 54.745 56.048 0.003 0.000 1.224 69 H CB 2.448 32.212 29.762 0.004 0.000 1.449 69 H HN 0.285 8.414 8.280 -0.045 0.124 0.484 70 K N 4.557 125.037 120.400 0.132 0.000 2.138 70 K HA 0.639 nan 4.320 nan 0.000 0.263 70 K C -1.466 175.169 176.600 0.058 0.000 0.965 70 K CA -0.626 55.704 56.287 0.072 0.000 0.868 70 K CB 1.629 34.157 32.500 0.047 0.000 1.083 70 K HN 0.419 8.755 8.250 0.142 0.000 0.443 71 A N 2.988 125.833 122.820 0.041 0.000 2.556 71 A HA 0.744 nan 4.320 nan 0.000 0.294 71 A C -2.318 175.280 177.584 0.024 0.000 1.091 71 A CA -1.105 50.950 52.037 0.029 0.000 0.704 71 A CB 3.830 22.846 19.000 0.026 0.000 1.300 71 A HN 0.999 9.172 8.150 0.037 0.000 0.406 72 I N -0.124 120.459 120.570 0.021 0.000 2.534 72 I HA 0.516 nan 4.170 nan 0.000 0.288 72 I C -1.004 175.128 176.117 0.025 0.000 1.077 72 I CA -0.697 60.617 61.300 0.023 0.000 1.051 72 I CB 2.981 40.995 38.000 0.024 0.000 1.234 72 I HN 0.210 8.759 8.210 0.019 -0.328 0.425 73 G N 5.771 114.590 108.800 0.031 0.000 2.554 73 G HA2 0.218 nan 3.960 nan 0.000 0.306 73 G HA3 0.218 nan 3.960 nan 0.000 0.306 73 G C -2.573 172.356 174.900 0.049 0.000 1.320 73 G CA -0.305 44.815 45.100 0.035 0.000 0.800 73 G HN 0.327 8.636 8.290 0.031 0.000 0.481 74 T N 1.071 115.658 114.554 0.054 0.000 2.919 74 T HA 0.494 nan 4.350 nan 0.000 0.302 74 T C 0.146 174.889 174.700 0.071 0.000 1.031 74 T CA 0.624 62.771 62.100 0.078 0.000 1.127 74 T CB 0.114 69.025 68.868 0.071 0.000 0.952 74 T HN 0.122 8.389 8.240 0.045 0.000 0.540 75 V N -0.843 119.129 119.914 0.098 0.000 3.001 75 V HA 0.995 nan 4.120 nan 0.000 0.314 75 V C -2.095 174.075 176.094 0.128 0.000 1.099 75 V CA -2.712 59.628 62.300 0.067 0.000 0.989 75 V CB 3.790 35.614 31.823 0.001 0.000 1.040 75 V HN 0.679 8.961 8.190 0.153 0.000 0.434 76 L N 1.800 123.074 121.223 0.086 0.000 2.362 76 L HA 0.812 nan 4.340 nan 0.000 0.275 76 L C -1.398 175.506 176.870 0.056 0.000 0.998 76 L CA -1.255 53.649 54.840 0.107 0.000 0.820 76 L CB 2.294 44.394 42.059 0.068 0.000 1.270 76 L HN -0.130 8.128 8.230 0.046 0.000 0.415 77 V N -1.839 118.118 119.914 0.071 0.000 2.555 77 V HA 0.956 nan 4.120 nan 0.000 0.302 77 V C -1.333 174.741 176.094 -0.033 0.000 1.038 77 V CA -3.360 58.934 62.300 -0.010 0.000 0.887 77 V CB 1.902 33.689 31.823 -0.060 0.000 0.991 77 V HN 0.587 8.868 8.190 0.151 0.000 0.434 78 G N 1.985 110.759 108.800 -0.043 0.000 2.490 78 G HA2 0.457 nan 3.960 nan 0.000 0.308 78 G HA3 0.457 nan 3.960 nan 0.000 0.308 78 G C -3.703 171.170 174.900 -0.045 0.000 1.286 78 G CA 0.760 45.830 45.100 -0.051 0.000 0.825 78 G HN 0.633 8.899 8.290 -0.040 0.000 0.479 79 P HA 0.132 nan 4.420 nan 0.000 0.226 79 P C -1.638 175.642 177.300 -0.033 0.000 1.783 79 P CA -0.696 62.380 63.100 -0.041 0.000 0.980 79 P CB -1.356 30.317 31.700 -0.045 0.000 1.967 80 T N 1.694 116.231 114.554 -0.028 0.000 2.889 80 T HA 0.330 nan 4.350 nan 0.000 0.291 80 T C -0.865 173.821 174.700 -0.024 0.000 0.995 80 T CA -3.035 59.051 62.100 -0.023 0.000 1.092 80 T CB 0.896 69.754 68.868 -0.017 0.000 0.954 80 T HN -0.287 7.886 8.240 -0.031 0.049 0.506 81 P HA -0.060 nan 4.420 nan 0.000 0.220 81 P C -1.358 175.932 177.300 -0.018 0.000 1.148 81 P CA 0.800 63.887 63.100 -0.021 0.000 0.803 81 P CB 0.334 32.023 31.700 -0.019 0.000 0.782 82 V N -1.567 118.337 119.914 -0.016 0.000 2.876 82 V HA 0.123 nan 4.120 nan 0.000 0.312 82 V C -1.701 174.384 176.094 -0.015 0.000 1.085 82 V CA -1.331 60.961 62.300 -0.014 0.000 0.945 82 V CB 3.123 34.939 31.823 -0.012 0.000 1.017 82 V HN -0.592 7.555 8.190 -0.016 0.033 0.428 83 N N 3.145 121.836 118.700 -0.015 0.000 2.497 83 N HA 0.391 nan 4.740 nan 0.000 0.271 83 N C -1.315 174.188 175.510 -0.011 0.000 1.142 83 N CA 0.642 53.683 53.050 -0.015 0.000 0.965 83 N CB 0.624 39.101 38.487 -0.016 0.000 1.077 83 N HN 0.273 8.645 8.380 -0.014 0.000 0.462 84 I N 4.153 124.717 120.570 -0.009 0.000 2.498 84 I HA 0.553 nan 4.170 nan 0.000 0.290 84 I C -1.258 174.858 176.117 -0.003 0.000 1.032 84 I CA -0.991 60.305 61.300 -0.006 0.000 1.073 84 I CB 3.474 41.471 38.000 -0.005 0.000 1.251 84 I HN 0.830 8.926 8.210 -0.010 0.107 0.426 85 I N 7.073 127.642 120.570 -0.002 0.000 2.315 85 I HA 0.382 nan 4.170 nan 0.000 0.291 85 I C -1.030 175.087 176.117 0.000 0.000 1.006 85 I CA -1.954 59.346 61.300 0.001 0.000 1.265 85 I CB -0.375 37.628 38.000 0.005 0.000 1.387 85 I HN 1.063 9.159 8.210 -0.003 0.112 0.475 86 G N 4.587 113.388 108.800 0.002 0.000 2.667 86 G HA2 0.663 nan 3.960 nan 0.000 0.310 86 G HA3 0.663 nan 3.960 nan 0.000 0.310 86 G C 0.489 175.389 174.900 0.001 0.000 1.259 86 G CA -1.711 43.389 45.100 0.000 0.000 1.019 86 G HN 0.093 8.386 8.290 0.005 0.000 0.496 87 R N 0.421 120.921 120.500 -0.001 0.000 2.154 87 R HA -0.557 nan 4.340 nan 0.000 0.248 87 R C 2.390 178.691 176.300 0.001 0.000 1.155 87 R CA 4.329 60.428 56.100 -0.002 0.000 0.979 87 R CB -0.272 30.027 30.300 -0.002 0.000 0.869 87 R HN 0.659 8.927 8.270 -0.002 0.000 0.452 88 N N -0.690 118.014 118.700 0.006 0.000 2.223 88 N HA -0.262 nan 4.740 nan 0.000 0.185 88 N C 1.366 176.880 175.510 0.008 0.000 1.016 88 N CA 2.865 55.920 53.050 0.009 0.000 0.863 88 N CB -0.611 37.885 38.487 0.015 0.000 0.983 88 N HN -0.493 7.873 8.380 0.007 0.018 0.429 89 L N -1.873 119.354 121.223 0.007 0.000 2.298 89 L HA 0.049 nan 4.340 nan 0.000 0.209 89 L C 2.367 179.236 176.870 -0.003 0.000 1.084 89 L CA 1.455 56.298 54.840 0.005 0.000 0.816 89 L CB 0.360 42.424 42.059 0.009 0.000 0.967 89 L HN -0.253 7.874 8.230 0.007 0.107 0.460 90 L N 0.879 122.100 121.223 -0.004 0.000 2.081 90 L HA -0.418 nan 4.340 nan 0.000 0.212 90 L C 1.839 178.698 176.870 -0.018 0.000 1.080 90 L CA 3.275 58.109 54.840 -0.010 0.000 0.754 90 L CB -1.177 40.877 42.059 -0.008 0.000 0.893 90 L HN 0.510 8.593 8.230 -0.000 0.148 0.433 91 T N -3.960 110.587 114.554 -0.013 0.000 2.833 91 T HA -0.325 nan 4.350 nan 0.000 0.269 91 T C 3.112 177.797 174.700 -0.024 0.000 1.054 91 T CA 3.366 65.457 62.100 -0.015 0.000 1.135 91 T CB -0.562 68.302 68.868 -0.008 0.000 0.869 91 T HN 0.377 8.503 8.240 -0.007 0.110 0.466 92 Q N 1.984 121.770 119.800 -0.022 0.000 2.172 92 Q HA -0.149 nan 4.340 nan 0.000 0.200 92 Q C 1.975 177.939 176.000 -0.059 0.000 0.964 92 Q CA 2.271 58.058 55.803 -0.027 0.000 0.855 92 Q CB -0.032 28.699 28.738 -0.012 0.000 0.918 92 Q HN 0.167 8.276 8.270 -0.015 0.152 0.444 93 I N -8.739 111.785 120.570 -0.078 0.000 3.564 93 I HA 0.056 nan 4.170 nan 0.000 0.294 93 I C 0.388 176.398 176.117 -0.179 0.000 1.289 93 I CA -0.156 61.038 61.300 -0.176 0.000 1.325 93 I CB -0.409 37.481 38.000 -0.183 0.000 1.039 93 I HN -0.664 7.515 8.210 -0.051 0.000 0.474 94 G N -0.018 108.724 108.800 -0.097 0.000 2.182 94 G HA2 -0.334 nan 3.960 nan 0.000 0.248 94 G HA3 -0.334 nan 3.960 nan 0.000 0.248 94 G C -0.860 174.007 174.900 -0.055 0.000 1.042 94 G CA 0.012 45.069 45.100 -0.073 0.000 0.775 94 G HN -0.543 7.500 8.290 -0.070 0.205 0.501 95 A N -0.904 121.889 122.820 -0.044 0.000 2.362 95 A HA 0.322 nan 4.320 nan 0.000 0.276 95 A C -0.250 177.328 177.584 -0.010 0.000 1.153 95 A CA 0.206 52.228 52.037 -0.025 0.000 0.813 95 A CB 0.519 19.507 19.000 -0.020 0.000 1.081 95 A HN -0.541 7.582 8.150 -0.045 0.000 0.507 96 T N 1.565 116.121 114.554 0.002 0.000 2.950 96 T HA 0.211 nan 4.350 nan 0.000 0.288 96 T C -0.673 174.042 174.700 0.025 0.000 1.035 96 T CA -0.952 61.158 62.100 0.017 0.000 1.028 96 T CB 1.294 70.177 68.868 0.025 0.000 1.109 96 T HN 0.234 8.475 8.240 0.002 0.000 0.514 97 L N 1.489 122.736 121.223 0.041 0.000 2.305 97 L HA 0.286 nan 4.340 nan 0.000 0.284 97 L C -0.892 176.060 176.870 0.138 0.000 1.013 97 L CA -0.547 54.321 54.840 0.048 0.000 0.819 97 L CB 1.233 43.291 42.059 -0.001 0.000 1.227 97 L HN 0.135 8.395 8.230 0.049 0.000 0.417 98 N N 4.489 123.279 118.700 0.149 0.000 2.372 98 N HA 0.476 nan 4.740 nan 0.000 0.285 98 N C -1.490 174.207 175.510 0.311 0.000 1.008 98 N CA -0.103 53.065 53.050 0.197 0.000 0.880 98 N CB 1.615 40.164 38.487 0.103 0.000 1.239 98 N HN 0.267 8.708 8.380 0.101 0.000 0.484 99 F N 0.000 119.947 119.950 -0.004 0.000 2.286 99 F HA 0.000 nan 4.527 nan 0.000 0.279 99 F CA 0.000 57.997 58.000 -0.005 0.000 1.383 99 F CB 0.000 38.992 39.000 -0.013 0.000 1.145 99 F HN 0.000 8.457 8.300 0.262 0.000 0.574