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 1hvk_1_A 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 0.000 177.309 177.300 0.016 0.000 1.155 1 P CA 0.000 63.117 63.100 0.028 0.000 0.800 1 P CB 0.000 31.717 31.700 0.029 0.000 0.726 2 Q N 0.589 120.403 119.800 0.024 0.000 2.307 2 Q HA 0.346 nan 4.340 nan 0.000 0.262 2 Q C -0.693 175.325 176.000 0.031 0.000 0.961 2 Q CA -0.220 55.598 55.803 0.025 0.000 0.882 2 Q CB 1.059 29.817 28.738 0.033 0.000 1.264 2 Q HN 0.093 8.381 8.270 0.029 0.000 0.446 3 I N 5.476 126.059 120.570 0.022 0.000 2.362 3 I HA 0.161 nan 4.170 nan 0.000 0.289 3 I C -0.162 175.969 176.117 0.024 0.000 0.994 3 I CA -0.468 60.847 61.300 0.025 0.000 1.158 3 I CB 0.830 38.834 38.000 0.007 0.000 1.315 3 I HN 0.172 8.390 8.210 0.013 0.000 0.451 4 T N 3.951 118.540 114.554 0.057 0.000 2.824 4 T HA 0.233 nan 4.350 nan 0.000 0.277 4 T C -0.133 174.538 174.700 -0.047 0.000 0.975 4 T CA -1.034 61.088 62.100 0.037 0.000 0.966 4 T CB 1.020 70.024 68.868 0.226 0.000 1.054 4 T HN 0.142 8.430 8.240 0.080 0.000 0.533 5 L N -1.142 119.928 121.223 -0.256 0.000 3.066 5 L HA 0.407 nan 4.340 nan 0.000 0.265 5 L C 0.402 177.091 176.870 -0.302 0.000 1.232 5 L CA 0.073 54.757 54.840 -0.259 0.000 1.031 5 L CB -0.084 41.798 42.059 -0.296 0.000 1.379 5 L HN 0.408 8.372 8.230 -0.444 0.000 0.563 6 W N -1.084 120.210 121.300 -0.010 0.000 2.402 6 W HA -0.216 nan 4.660 nan 0.000 0.286 6 W C 0.300 176.812 176.519 -0.010 0.000 1.221 6 W CA 1.074 58.413 57.345 -0.010 0.000 1.257 6 W CB 0.029 29.485 29.460 -0.007 0.000 1.120 6 W HN -0.173 7.907 8.180 -0.053 0.068 0.551 7 Q N -4.053 115.852 119.800 0.176 0.000 2.495 7 Q HA 0.155 nan 4.340 nan 0.000 0.283 7 Q C -0.703 175.314 176.000 0.028 0.000 1.097 7 Q CA -1.415 54.441 55.803 0.087 0.000 0.836 7 Q CB 1.659 30.449 28.738 0.087 0.000 1.426 7 Q HN -0.478 7.912 8.270 0.201 0.000 0.459 8 R N 0.453 120.963 120.500 0.017 0.000 2.538 8 R HA 0.082 nan 4.340 nan 0.000 0.282 8 R C -1.050 175.249 176.300 -0.002 0.000 1.009 8 R CA -0.968 55.130 56.100 -0.003 0.000 1.063 8 R CB -0.376 29.922 30.300 -0.003 0.000 0.945 8 R HN 0.374 8.658 8.270 0.025 0.000 0.414 9 P HA 0.127 nan 4.420 nan 0.000 0.225 9 P C -1.891 175.403 177.300 -0.009 0.000 1.813 9 P CA -0.681 62.413 63.100 -0.011 0.000 1.013 9 P CB -1.209 30.477 31.700 -0.023 0.000 1.961 10 L N 2.195 123.417 121.223 -0.003 0.000 2.319 10 L HA 0.531 nan 4.340 nan 0.000 0.280 10 L C 0.030 176.900 176.870 0.001 0.000 1.099 10 L CA 0.253 55.091 54.840 -0.002 0.000 0.828 10 L CB 0.297 42.356 42.059 0.000 0.000 1.150 10 L HN -0.194 7.961 8.230 0.003 0.076 0.442 11 V N -0.706 119.207 119.914 -0.002 0.000 3.155 11 V HA 0.616 nan 4.120 nan 0.000 0.313 11 V C -1.117 174.979 176.094 0.003 0.000 1.162 11 V CA -3.230 59.071 62.300 0.003 0.000 1.048 11 V CB 3.715 35.539 31.823 0.002 0.000 1.092 11 V HN 0.694 8.881 8.190 -0.005 0.000 0.447 12 T N 3.623 118.182 114.554 0.008 0.000 2.817 12 T HA 0.697 nan 4.350 nan 0.000 0.293 12 T C -0.929 173.777 174.700 0.009 0.000 0.964 12 T CA 1.144 63.248 62.100 0.007 0.000 1.085 12 T CB -0.517 68.357 68.868 0.009 0.000 0.921 12 T HN 0.452 8.699 8.240 0.012 0.000 0.502 13 I N -0.058 120.513 120.570 0.003 0.000 2.693 13 I HA 1.023 nan 4.170 nan 0.000 0.303 13 I C -2.418 173.698 176.117 -0.001 0.000 1.025 13 I CA -2.526 58.776 61.300 0.003 0.000 1.086 13 I CB 2.879 40.877 38.000 -0.003 0.000 1.268 13 I HN 1.051 9.147 8.210 -0.002 0.113 0.440 14 K N 3.126 123.527 120.400 0.001 0.000 2.323 14 K HA 0.802 nan 4.320 nan 0.000 0.259 14 K C -2.326 174.267 176.600 -0.012 0.000 0.947 14 K CA -1.421 54.863 56.287 -0.005 0.000 0.819 14 K CB 3.433 35.932 32.500 -0.001 0.000 1.109 14 K HN 0.701 8.840 8.250 0.008 0.115 0.429 15 I N 5.269 125.826 120.570 -0.022 0.000 2.644 15 I HA 0.339 nan 4.170 nan 0.000 0.291 15 I C -1.059 175.032 176.117 -0.043 0.000 1.180 15 I CA -1.050 60.229 61.300 -0.035 0.000 1.040 15 I CB 3.151 41.122 38.000 -0.048 0.000 1.255 15 I HN 0.820 9.017 8.210 -0.023 0.000 0.422 16 G N 8.461 117.235 108.800 -0.045 0.000 2.296 16 G HA2 -0.468 nan 3.960 nan 0.000 0.282 16 G HA3 -0.468 nan 3.960 nan 0.000 0.282 16 G C 0.217 175.099 174.900 -0.031 0.000 1.014 16 G CA 1.169 46.242 45.100 -0.045 0.000 0.812 16 G HN 1.075 9.341 8.290 -0.041 0.000 0.508 17 G N -3.174 105.613 108.800 -0.022 0.000 2.184 17 G HA2 -0.511 nan 3.960 nan 0.000 0.264 17 G HA3 -0.511 nan 3.960 nan 0.000 0.264 17 G C -0.005 174.885 174.900 -0.017 0.000 0.975 17 G CA 0.101 45.192 45.100 -0.016 0.000 0.642 17 G HN 0.210 8.464 8.290 -0.021 0.023 0.536 18 Q N -0.153 119.634 119.800 -0.023 0.000 2.214 18 Q HA 0.264 nan 4.340 nan 0.000 0.251 18 Q C -0.998 174.991 176.000 -0.017 0.000 0.936 18 Q CA -1.695 54.096 55.803 -0.020 0.000 0.894 18 Q CB 1.531 30.253 28.738 -0.026 0.000 1.252 18 Q HN 0.230 8.288 8.270 -0.029 0.194 0.448 19 L N 2.471 123.686 121.223 -0.013 0.000 2.290 19 L HA 0.339 nan 4.340 nan 0.000 0.284 19 L C -0.363 176.500 176.870 -0.012 0.000 1.078 19 L CA -0.052 54.782 54.840 -0.010 0.000 0.815 19 L CB 0.347 42.402 42.059 -0.006 0.000 1.162 19 L HN 0.302 8.525 8.230 -0.012 0.000 0.435 20 K N 3.692 124.084 120.400 -0.012 0.000 2.444 20 K HA 0.388 nan 4.320 nan 0.000 0.252 20 K C -2.108 174.486 176.600 -0.009 0.000 0.993 20 K CA -2.119 54.160 56.287 -0.013 0.000 0.847 20 K CB 4.352 36.840 32.500 -0.019 0.000 1.340 20 K HN 0.607 8.850 8.250 -0.011 0.000 0.446 21 E N 0.350 120.545 120.200 -0.009 0.000 2.204 21 E HA 0.722 nan 4.350 nan 0.000 0.276 21 E C -1.327 175.267 176.600 -0.010 0.000 0.974 21 E CA -0.649 55.747 56.400 -0.007 0.000 0.815 21 E CB 2.367 32.064 29.700 -0.005 0.000 1.119 21 E HN 0.308 8.662 8.360 -0.011 0.000 0.393 22 A N 1.708 124.522 122.820 -0.009 0.000 2.515 22 A HA 0.745 nan 4.320 nan 0.000 0.296 22 A C -2.712 174.864 177.584 -0.012 0.000 1.094 22 A CA -1.540 50.489 52.037 -0.012 0.000 0.718 22 A CB 3.821 22.813 19.000 -0.013 0.000 1.307 22 A HN 1.044 9.078 8.150 -0.007 0.111 0.408 23 L N 0.063 121.277 121.223 -0.015 0.000 2.292 23 L HA 0.682 nan 4.340 nan 0.000 0.284 23 L C -1.574 175.284 176.870 -0.019 0.000 1.065 23 L CA -1.668 53.162 54.840 -0.017 0.000 0.806 23 L CB 2.203 44.250 42.059 -0.019 0.000 1.175 23 L HN 0.692 8.795 8.230 -0.016 0.117 0.431 24 L N 6.699 127.910 121.223 -0.021 0.000 2.325 24 L HA 0.168 nan 4.340 nan 0.000 0.284 24 L C -1.011 175.843 176.870 -0.027 0.000 1.089 24 L CA 0.182 55.008 54.840 -0.024 0.000 0.836 24 L CB -0.482 41.561 42.059 -0.027 0.000 1.184 24 L HN 0.662 8.772 8.230 -0.020 0.108 0.444 25 D N 5.108 125.493 120.400 -0.025 0.000 2.420 25 D HA 0.281 nan 4.640 nan 0.000 0.255 25 D C 0.694 176.979 176.300 -0.025 0.000 1.185 25 D CA -1.059 52.924 54.000 -0.027 0.000 0.904 25 D CB 1.886 42.670 40.800 -0.026 0.000 1.102 25 D HN 0.381 8.738 8.370 -0.023 0.000 0.534 26 T N 0.745 115.283 114.554 -0.026 0.000 3.051 26 T HA -0.012 nan 4.350 nan 0.000 0.269 26 T C 0.805 175.493 174.700 -0.020 0.000 1.127 26 T CA 1.537 63.625 62.100 -0.020 0.000 1.107 26 T CB -0.353 68.504 68.868 -0.018 0.000 0.898 26 T HN 0.406 8.627 8.240 -0.030 0.000 0.517 27 G N 0.846 109.630 108.800 -0.026 0.000 2.880 27 G HA2 0.040 nan 3.960 nan 0.000 0.209 27 G HA3 0.040 nan 3.960 nan 0.000 0.209 27 G C -1.412 173.473 174.900 -0.024 0.000 1.157 27 G CA -0.302 44.782 45.100 -0.026 0.000 0.779 27 G HN -0.404 8.023 8.290 -0.030 -0.154 0.539 28 A N 0.356 123.163 122.820 -0.022 0.000 2.274 28 A HA 0.284 nan 4.320 nan 0.000 0.309 28 A C -0.491 177.086 177.584 -0.011 0.000 1.226 28 A CA -1.149 50.877 52.037 -0.019 0.000 0.853 28 A CB 1.258 20.246 19.000 -0.020 0.000 1.146 28 A HN -0.638 7.511 8.150 -0.022 -0.012 0.518 29 D N 3.595 123.991 120.400 -0.007 0.000 2.178 29 D HA -0.202 nan 4.640 nan 0.000 0.202 29 D C -0.864 175.439 176.300 0.005 0.000 0.974 29 D CA 2.447 56.448 54.000 0.001 0.000 0.841 29 D CB 0.217 41.020 40.800 0.007 0.000 0.953 29 D HN 0.488 8.852 8.370 -0.011 0.000 0.478 30 D N -3.711 116.692 120.400 0.005 0.000 2.450 30 D HA 0.234 nan 4.640 nan 0.000 0.238 30 D C -1.007 175.297 176.300 0.006 0.000 1.020 30 D CA -0.777 53.230 54.000 0.011 0.000 1.010 30 D CB 2.914 43.724 40.800 0.018 0.000 1.342 30 D HN -0.645 7.693 8.370 -0.000 0.032 0.530 31 T N 2.198 116.759 114.554 0.011 0.000 2.749 31 T HA 0.258 nan 4.350 nan 0.000 0.287 31 T C -1.190 173.516 174.700 0.010 0.000 0.970 31 T CA -0.066 62.038 62.100 0.007 0.000 0.980 31 T CB 0.748 69.621 68.868 0.009 0.000 0.924 31 T HN 0.402 8.653 8.240 0.019 0.000 0.456 32 V N 7.550 127.464 119.914 -0.000 0.000 2.443 32 V HA 0.837 nan 4.120 nan 0.000 0.293 32 V C -1.579 174.507 176.094 -0.014 0.000 1.021 32 V CA -0.799 61.498 62.300 -0.004 0.000 0.848 32 V CB 0.866 32.685 31.823 -0.007 0.000 0.998 32 V HN 0.163 8.350 8.190 -0.006 0.000 0.424 33 L N 5.400 126.612 121.223 -0.019 0.000 2.322 33 L HA 0.780 nan 4.340 nan 0.000 0.269 33 L C -0.467 176.382 176.870 -0.035 0.000 1.012 33 L CA -1.911 52.911 54.840 -0.030 0.000 0.815 33 L CB 2.405 44.438 42.059 -0.043 0.000 1.295 33 L HN 1.136 9.251 8.230 -0.013 0.107 0.438 34 E N 0.685 120.864 120.200 -0.036 0.000 2.438 34 E HA -0.204 nan 4.350 nan 0.000 0.261 34 E C -0.821 175.750 176.600 -0.048 0.000 1.103 34 E CA -0.120 56.257 56.400 -0.037 0.000 0.959 34 E CB 0.429 30.110 29.700 -0.031 0.000 0.958 34 E HN 0.609 9.397 8.360 -0.033 -0.448 0.447 35 E N 1.606 121.778 120.200 -0.047 0.000 2.558 35 E HA -0.213 nan 4.350 nan 0.000 0.255 35 E C -1.666 174.899 176.600 -0.057 0.000 0.968 35 E CA 1.542 57.908 56.400 -0.057 0.000 0.939 35 E CB 0.166 29.835 29.700 -0.051 0.000 0.921 35 E HN 0.289 8.625 8.360 -0.040 0.000 0.477 36 M N 0.019 119.574 119.600 -0.074 0.000 2.643 36 M HA 0.205 nan 4.480 nan 0.000 0.276 36 M C -1.885 174.361 176.300 -0.090 0.000 1.200 36 M CA -1.158 54.096 55.300 -0.076 0.000 0.863 36 M CB 3.512 36.059 32.600 -0.089 0.000 1.711 36 M HN -0.556 7.683 8.290 -0.086 0.000 0.492 37 S N 1.063 116.725 115.700 -0.063 0.000 2.416 37 S HA 0.322 nan 4.470 nan 0.000 0.287 37 S C -1.037 173.498 174.600 -0.108 0.000 1.139 37 S CA -0.242 57.930 58.200 -0.046 0.000 1.058 37 S CB -0.076 63.130 63.200 0.011 0.000 0.967 37 S HN 0.296 8.577 8.310 -0.049 0.000 0.495 38 L N 4.809 125.900 121.223 -0.219 0.000 2.344 38 L HA 0.513 nan 4.340 nan 0.000 0.272 38 L C -1.566 175.278 176.870 -0.043 0.000 1.035 38 L CA -3.249 51.407 54.840 -0.307 0.000 0.807 38 L CB 0.745 42.289 42.059 -0.859 0.000 1.237 38 L HN 0.066 8.168 8.230 -0.214 0.000 0.442 39 P HA 0.115 nan 4.420 nan 0.000 0.277 39 P C -0.600 176.835 177.300 0.226 0.000 1.240 39 P CA -0.240 62.931 63.100 0.118 0.000 0.798 39 P CB 0.522 32.258 31.700 0.060 0.000 0.979 40 G N -0.035 108.918 108.800 0.255 0.000 2.428 40 G HA2 -0.142 nan 3.960 nan 0.000 0.681 40 G HA3 -0.142 nan 3.960 nan 0.000 0.681 40 G C -1.707 173.363 174.900 0.283 0.000 1.340 40 G CA -0.642 44.636 45.100 0.297 0.000 0.915 40 G HN -0.040 8.369 8.290 0.198 0.000 0.645 41 R N 0.860 121.440 120.500 0.132 0.000 2.528 41 R HA 0.427 nan 4.340 nan 0.000 0.271 41 R C -0.585 175.668 176.300 -0.079 0.000 1.056 41 R CA -0.818 55.270 56.100 -0.019 0.000 1.117 41 R CB 1.025 31.276 30.300 -0.081 0.000 1.085 41 R HN 0.214 8.562 8.270 0.129 0.000 0.530 42 W N -2.186 118.920 121.300 -0.323 0.000 3.031 42 W HA 0.395 nan 4.660 nan 0.000 0.337 42 W C -1.709 174.657 176.519 -0.254 0.000 1.187 42 W CA -2.101 54.957 57.345 -0.478 0.000 1.166 42 W CB 1.698 30.573 29.460 -0.977 0.000 1.437 42 W HN -0.124 7.658 8.180 -0.664 0.000 0.551 43 K N 0.275 120.783 120.400 0.180 0.000 2.207 43 K HA 0.555 nan 4.320 nan 0.000 0.255 43 K C -2.000 174.832 176.600 0.387 0.000 0.941 43 K CA -3.478 52.896 56.287 0.144 0.000 0.825 43 K CB 1.177 33.715 32.500 0.063 0.000 1.119 43 K HN 0.132 8.477 8.250 0.157 0.000 0.430 44 P HA 0.309 nan 4.420 nan 0.000 0.275 44 P C -1.405 175.985 177.300 0.150 0.000 1.227 44 P CA -0.317 62.975 63.100 0.320 0.000 0.781 44 P CB 0.595 32.474 31.700 0.298 0.000 0.906 45 K N 2.336 122.802 120.400 0.110 0.000 2.509 45 K HA 0.329 nan 4.320 nan 0.000 0.266 45 K C -1.853 174.792 176.600 0.075 0.000 0.987 45 K CA -1.301 55.033 56.287 0.079 0.000 0.868 45 K CB 4.100 36.644 32.500 0.075 0.000 1.421 45 K HN 0.802 9.114 8.250 0.102 0.000 0.444 46 M N 0.523 120.172 119.600 0.082 0.000 2.465 46 M HA 0.780 nan 4.480 nan 0.000 0.316 46 M C -0.784 175.634 176.300 0.196 0.000 1.121 46 M CA -1.180 54.197 55.300 0.128 0.000 0.934 46 M CB 1.716 34.375 32.600 0.098 0.000 1.692 46 M HN 0.103 8.435 8.290 0.071 0.000 0.444 47 I N -3.411 117.297 120.570 0.228 0.000 2.865 47 I HA 0.555 nan 4.170 nan 0.000 0.302 47 I C -2.145 174.020 176.117 0.080 0.000 1.140 47 I CA -1.407 59.998 61.300 0.175 0.000 1.021 47 I CB 3.595 41.636 38.000 0.069 0.000 1.233 47 I HN 0.982 9.315 8.210 0.206 0.000 0.427 48 G N 0.164 108.876 108.800 -0.145 0.000 2.714 48 G HA2 0.831 nan 3.960 nan 0.000 0.292 48 G HA3 0.831 nan 3.960 nan 0.000 0.292 48 G C -1.575 173.127 174.900 -0.331 0.000 1.308 48 G CA -1.536 43.224 45.100 -0.567 0.000 0.964 48 G HN 0.082 8.346 8.290 -0.044 0.000 0.484 49 G N -2.310 106.276 108.800 -0.358 0.000 2.588 49 G HA2 0.307 nan 3.960 nan 0.000 0.281 49 G HA3 0.307 nan 3.960 nan 0.000 0.281 49 G C -1.155 173.630 174.900 -0.190 0.000 1.223 49 G CA -0.269 44.704 45.100 -0.211 0.000 0.871 49 G HN 0.172 8.178 8.290 -0.473 0.000 0.492 50 I N 1.466 121.963 120.570 -0.122 0.000 2.752 50 I HA -0.180 nan 4.170 nan 0.000 0.289 50 I C 1.110 177.169 176.117 -0.096 0.000 1.197 50 I CA 2.097 63.340 61.300 -0.096 0.000 1.432 50 I CB -1.246 36.714 38.000 -0.067 0.000 1.359 50 I HN 0.384 8.532 8.210 -0.103 0.000 0.571 51 G N 7.158 115.908 108.800 -0.083 0.000 2.258 51 G HA2 -0.275 nan 3.960 nan 0.000 0.233 51 G HA3 -0.275 nan 3.960 nan 0.000 0.233 51 G C -0.856 174.003 174.900 -0.069 0.000 1.006 51 G CA -0.595 44.468 45.100 -0.062 0.000 0.620 51 G HN 0.599 8.842 8.290 -0.078 0.000 0.511 52 G N -0.394 108.314 108.800 -0.153 0.000 2.270 52 G HA2 -0.108 nan 3.960 nan 0.000 0.268 52 G HA3 -0.108 nan 3.960 nan 0.000 0.268 52 G C -2.837 171.844 174.900 -0.364 0.000 1.312 52 G CA -0.451 44.547 45.100 -0.170 0.000 1.050 52 G HN -0.492 7.605 8.290 -0.200 0.074 0.474 53 F N 0.412 120.361 119.950 -0.001 0.000 2.480 53 F HA 0.849 nan 4.527 nan 0.000 0.329 53 F C 0.057 175.856 175.800 -0.001 0.000 1.091 53 F CA -1.572 56.428 58.000 -0.000 0.000 0.972 53 F CB 2.713 41.715 39.000 0.002 0.000 1.150 53 F HN -0.198 8.244 8.300 0.237 0.000 0.467 54 I N -2.216 118.456 120.570 0.170 0.000 2.785 54 I HA 0.603 nan 4.170 nan 0.000 0.302 54 I C -2.205 173.978 176.117 0.109 0.000 1.069 54 I CA -1.799 59.564 61.300 0.105 0.000 1.045 54 I CB 3.970 41.995 38.000 0.040 0.000 1.236 54 I HN 0.968 9.270 8.210 0.153 0.000 0.429 55 K N 4.261 124.703 120.400 0.069 0.000 2.183 55 K HA 0.532 nan 4.320 nan 0.000 0.274 55 K C -1.600 175.009 176.600 0.014 0.000 1.009 55 K CA -0.878 55.440 56.287 0.052 0.000 0.888 55 K CB 1.188 33.714 32.500 0.043 0.000 1.078 55 K HN -0.117 8.167 8.250 0.055 0.000 0.459 56 V N 0.298 120.218 119.914 0.010 0.000 3.155 56 V HA 0.778 nan 4.120 nan 0.000 0.313 56 V C -2.003 174.039 176.094 -0.086 0.000 1.162 56 V CA -3.314 58.962 62.300 -0.039 0.000 1.048 56 V CB 4.296 36.115 31.823 -0.006 0.000 1.092 56 V HN 1.007 9.105 8.190 0.038 0.114 0.447 57 R N -1.595 118.786 120.500 -0.199 0.000 2.346 57 R HA 0.534 nan 4.340 nan 0.000 0.311 57 R C -1.556 174.703 176.300 -0.068 0.000 0.983 57 R CA -1.434 54.489 56.100 -0.295 0.000 0.880 57 R CB 1.931 31.712 30.300 -0.865 0.000 1.100 57 R HN 0.807 8.860 8.270 -0.178 0.110 0.453 58 Q N 4.636 124.453 119.800 0.028 0.000 2.322 58 Q HA 0.380 nan 4.340 nan 0.000 0.256 58 Q C -1.203 174.793 176.000 -0.006 0.000 0.960 58 Q CA -0.777 55.067 55.803 0.068 0.000 0.934 58 Q CB 1.972 30.759 28.738 0.082 0.000 1.200 58 Q HN 0.846 9.077 8.270 0.126 0.114 0.435 59 Y N 7.994 128.354 120.300 0.100 0.000 2.331 59 Y HA 0.191 nan 4.550 nan 0.000 0.338 59 Y C -1.486 174.456 175.900 0.070 0.000 0.976 59 Y CA -1.063 57.100 58.100 0.104 0.000 1.137 59 Y CB 1.503 40.008 38.460 0.074 0.000 1.172 59 Y HN 0.912 9.423 8.280 0.386 0.000 0.478 60 D N 2.099 122.618 120.400 0.199 0.000 2.294 60 D HA 0.061 nan 4.640 nan 0.000 0.250 60 D C -0.285 176.088 176.300 0.121 0.000 1.058 60 D CA -0.298 53.780 54.000 0.130 0.000 0.950 60 D CB 0.806 41.657 40.800 0.086 0.000 1.158 60 D HN 0.200 8.677 8.370 0.179 0.000 0.453 61 Q N -2.191 117.659 119.800 0.084 0.000 2.434 61 Q HA -0.391 nan 4.340 nan 0.000 0.299 61 Q C -0.603 175.435 176.000 0.064 0.000 1.286 61 Q CA 0.834 56.676 55.803 0.065 0.000 0.872 61 Q CB -0.641 28.131 28.738 0.055 0.000 1.193 61 Q HN 0.476 8.791 8.270 0.075 0.000 0.466 62 I N -0.610 119.999 120.570 0.065 0.000 2.395 62 I HA 0.003 nan 4.170 nan 0.000 0.289 62 I C -0.673 175.458 176.117 0.023 0.000 1.023 62 I CA -2.235 59.089 61.300 0.041 0.000 1.350 62 I CB 0.188 38.204 38.000 0.027 0.000 1.409 62 I HN 0.058 8.214 8.210 0.072 0.097 0.507 63 L N 8.045 129.277 121.223 0.014 0.000 2.319 63 L HA 0.476 nan 4.340 nan 0.000 0.280 63 L C -1.822 175.049 176.870 0.002 0.000 1.099 63 L CA -0.063 54.784 54.840 0.011 0.000 0.828 63 L CB 0.284 42.350 42.059 0.011 0.000 1.150 63 L HN 0.448 8.686 8.230 0.014 0.000 0.442 64 I N 6.018 126.592 120.570 0.008 0.000 2.730 64 I HA 0.586 nan 4.170 nan 0.000 0.298 64 I C -3.037 173.090 176.117 0.017 0.000 1.089 64 I CA -1.663 59.639 61.300 0.005 0.000 1.041 64 I CB 4.155 42.155 38.000 0.000 0.000 1.235 64 I HN 0.977 9.088 8.210 0.015 0.108 0.423 65 E N 7.288 127.498 120.200 0.016 0.000 2.176 65 E HA 0.737 nan 4.350 nan 0.000 0.267 65 E C -1.746 174.878 176.600 0.041 0.000 0.893 65 E CA -1.895 54.525 56.400 0.033 0.000 0.761 65 E CB 3.447 33.162 29.700 0.024 0.000 1.133 65 E HN 0.591 8.849 8.360 0.007 0.106 0.409 66 I N 6.026 126.637 120.570 0.067 0.000 2.382 66 I HA 0.291 nan 4.170 nan 0.000 0.285 66 I C -0.180 176.000 176.117 0.105 0.000 1.007 66 I CA -0.888 60.445 61.300 0.055 0.000 1.142 66 I CB 1.289 39.301 38.000 0.020 0.000 1.289 66 I HN 1.015 9.173 8.210 0.092 0.107 0.453 67 C N 10.039 129.391 119.300 0.087 0.000 4.028 67 C HA -0.343 nan 4.460 nan 0.000 0.300 67 C C 0.669 175.781 174.990 0.203 0.000 1.399 67 C CA 1.212 60.306 59.018 0.126 0.000 2.051 67 C CB -3.328 24.479 27.740 0.112 0.000 1.318 67 C HN 0.675 8.936 8.230 0.052 0.000 0.696 68 G N -3.760 105.106 108.800 0.110 0.000 2.184 68 G HA2 -0.405 nan 3.960 nan 0.000 0.264 68 G HA3 -0.405 nan 3.960 nan 0.000 0.264 68 G C -0.837 174.041 174.900 -0.036 0.000 0.975 68 G CA 0.143 45.261 45.100 0.029 0.000 0.642 68 G HN 0.350 8.686 8.290 0.077 0.000 0.536 69 H N 2.005 121.075 119.070 0.001 0.000 2.467 69 H HA 0.126 nan 4.556 nan 0.000 0.326 69 H C -0.982 174.347 175.328 0.001 0.000 1.094 69 H CA -0.990 55.059 56.048 0.002 0.000 1.253 69 H CB 1.621 31.384 29.762 0.002 0.000 1.439 69 H HN 0.107 8.392 8.280 0.349 0.205 0.479 70 K N 4.292 124.751 120.400 0.099 0.000 2.218 70 K HA 0.334 nan 4.320 nan 0.000 0.276 70 K C -1.246 175.391 176.600 0.063 0.000 1.022 70 K CA -0.099 56.225 56.287 0.062 0.000 0.946 70 K CB 0.943 33.461 32.500 0.030 0.000 1.000 70 K HN 0.472 8.758 8.250 0.060 0.000 0.468 71 A N 3.350 126.196 122.820 0.044 0.000 2.449 71 A HA 0.605 nan 4.320 nan 0.000 0.302 71 A C -2.282 175.318 177.584 0.027 0.000 1.048 71 A CA -1.254 50.804 52.037 0.035 0.000 0.708 71 A CB 3.821 22.839 19.000 0.029 0.000 1.274 71 A HN 1.086 9.154 8.150 0.039 0.104 0.410 72 I N 1.351 121.937 120.570 0.027 0.000 2.439 72 I HA 0.546 nan 4.170 nan 0.000 0.283 72 I C -0.812 175.323 176.117 0.030 0.000 1.023 72 I CA -0.685 60.631 61.300 0.027 0.000 1.100 72 I CB 1.191 39.206 38.000 0.026 0.000 1.238 72 I HN 0.421 8.989 8.210 0.027 -0.341 0.445 73 G N 5.595 114.416 108.800 0.034 0.000 2.561 73 G HA2 0.101 nan 3.960 nan 0.000 0.310 73 G HA3 0.101 nan 3.960 nan 0.000 0.310 73 G C -2.767 172.164 174.900 0.051 0.000 1.292 73 G CA 0.293 45.416 45.100 0.038 0.000 0.811 73 G HN 0.335 8.552 8.290 0.033 0.093 0.482 74 T N 1.587 116.173 114.554 0.054 0.000 2.851 74 T HA 0.288 nan 4.350 nan 0.000 0.298 74 T C -0.563 174.179 174.700 0.070 0.000 0.977 74 T CA 1.192 63.336 62.100 0.073 0.000 1.126 74 T CB 0.271 69.179 68.868 0.066 0.000 0.916 74 T HN -0.151 8.115 8.240 0.044 0.000 0.529 75 V N 7.830 127.804 119.914 0.100 0.000 2.540 75 V HA 0.494 nan 4.120 nan 0.000 0.302 75 V C -1.594 174.579 176.094 0.131 0.000 1.035 75 V CA -0.882 61.466 62.300 0.081 0.000 0.873 75 V CB 2.874 34.720 31.823 0.039 0.000 0.992 75 V HN 1.064 9.340 8.190 0.142 0.000 0.428 76 L N 6.157 127.430 121.223 0.083 0.000 2.289 76 L HA 0.736 nan 4.340 nan 0.000 0.285 76 L C -1.303 175.597 176.870 0.050 0.000 1.049 76 L CA -0.760 54.130 54.840 0.083 0.000 0.804 76 L CB 1.089 43.177 42.059 0.048 0.000 1.195 76 L HN 0.762 9.023 8.230 0.052 0.000 0.428 77 V N 2.214 122.160 119.914 0.054 0.000 2.495 77 V HA 0.784 nan 4.120 nan 0.000 0.298 77 V C -0.963 175.098 176.094 -0.056 0.000 1.031 77 V CA -1.549 60.745 62.300 -0.010 0.000 0.871 77 V CB 1.667 33.483 31.823 -0.012 0.000 0.988 77 V HN 0.778 9.026 8.190 0.096 0.000 0.432 78 G N 3.714 112.483 108.800 -0.051 0.000 2.340 78 G HA2 0.391 nan 3.960 nan 0.000 0.299 78 G HA3 0.391 nan 3.960 nan 0.000 0.299 78 G C -3.357 171.520 174.900 -0.038 0.000 1.291 78 G CA 0.958 46.025 45.100 -0.056 0.000 0.841 78 G HN 0.664 8.929 8.290 -0.042 0.000 0.500 79 P HA 0.104 nan 4.420 nan 0.000 0.225 79 P C -1.371 175.919 177.300 -0.017 0.000 1.768 79 P CA -0.773 62.315 63.100 -0.021 0.000 0.943 79 P CB -1.702 29.989 31.700 -0.015 0.000 1.936 80 T N 2.700 117.241 114.554 -0.021 0.000 2.901 80 T HA 0.195 nan 4.350 nan 0.000 0.301 80 T C -0.351 174.337 174.700 -0.020 0.000 1.012 80 T CA -2.322 59.766 62.100 -0.021 0.000 1.135 80 T CB 0.522 69.377 68.868 -0.021 0.000 0.936 80 T HN -0.148 7.977 8.240 -0.024 0.101 0.539 81 P HA -0.063 nan 4.420 nan 0.000 0.218 81 P C -1.441 175.848 177.300 -0.018 0.000 1.148 81 P CA 0.775 63.864 63.100 -0.018 0.000 0.822 81 P CB 0.299 31.988 31.700 -0.019 0.000 0.784 82 V N -2.071 117.832 119.914 -0.020 0.000 2.971 82 V HA 0.173 nan 4.120 nan 0.000 0.309 82 V C -2.292 173.790 176.094 -0.020 0.000 1.130 82 V CA -1.812 60.477 62.300 -0.019 0.000 0.964 82 V CB 3.134 34.946 31.823 -0.018 0.000 1.029 82 V HN -0.735 7.417 8.190 -0.021 0.026 0.427 83 N N 5.022 123.711 118.700 -0.019 0.000 2.475 83 N HA 0.348 nan 4.740 nan 0.000 0.267 83 N C -1.089 174.410 175.510 -0.019 0.000 1.169 83 N CA 0.700 53.738 53.050 -0.020 0.000 0.947 83 N CB 0.120 38.595 38.487 -0.020 0.000 1.061 83 N HN 0.430 8.800 8.380 -0.018 0.000 0.466 84 I N 4.396 124.955 120.570 -0.018 0.000 2.406 84 I HA 0.588 nan 4.170 nan 0.000 0.290 84 I C -1.088 175.021 176.117 -0.015 0.000 0.999 84 I CA -1.958 59.331 61.300 -0.018 0.000 1.124 84 I CB 1.598 39.587 38.000 -0.019 0.000 1.289 84 I HN 0.995 9.081 8.210 -0.018 0.113 0.441 85 I N 7.878 128.438 120.570 -0.015 0.000 2.307 85 I HA 0.351 nan 4.170 nan 0.000 0.289 85 I C -0.883 175.226 176.117 -0.013 0.000 1.021 85 I CA -2.474 58.818 61.300 -0.013 0.000 1.224 85 I CB -0.645 37.346 38.000 -0.014 0.000 1.376 85 I HN 0.992 9.088 8.210 -0.017 0.104 0.470 86 G N 5.036 113.830 108.800 -0.009 0.000 2.568 86 G HA2 0.555 nan 3.960 nan 0.000 0.293 86 G HA3 0.555 nan 3.960 nan 0.000 0.293 86 G C 0.460 175.356 174.900 -0.006 0.000 1.347 86 G CA -1.616 43.479 45.100 -0.009 0.000 1.039 86 G HN 0.208 8.495 8.290 -0.005 0.000 0.523 87 R N -0.051 120.446 120.500 -0.005 0.000 2.193 87 R HA -0.455 nan 4.340 nan 0.000 0.229 87 R C 2.568 178.869 176.300 0.001 0.000 1.110 87 R CA 3.872 59.969 56.100 -0.004 0.000 0.988 87 R CB -0.229 30.070 30.300 -0.002 0.000 0.871 87 R HN 0.671 8.937 8.270 -0.006 0.000 0.458 88 N N -0.365 118.338 118.700 0.005 0.000 2.205 88 N HA -0.254 nan 4.740 nan 0.000 0.186 88 N C 1.342 176.858 175.510 0.009 0.000 1.015 88 N CA 2.944 56.001 53.050 0.010 0.000 0.862 88 N CB -0.650 37.847 38.487 0.016 0.000 0.986 88 N HN -0.407 7.952 8.380 0.005 0.024 0.429 89 L N -1.988 119.238 121.223 0.006 0.000 2.470 89 L HA 0.120 nan 4.340 nan 0.000 0.219 89 L C 1.379 178.246 176.870 -0.005 0.000 1.071 89 L CA 1.080 55.922 54.840 0.004 0.000 0.850 89 L CB 0.403 42.465 42.059 0.005 0.000 1.040 89 L HN -0.695 7.528 8.230 0.004 0.010 0.475 90 L N -0.840 120.376 121.223 -0.012 0.000 2.127 90 L HA -0.466 nan 4.340 nan 0.000 0.211 90 L C 1.797 178.655 176.870 -0.020 0.000 1.089 90 L CA 3.753 58.579 54.840 -0.023 0.000 0.757 90 L CB -0.755 41.290 42.059 -0.023 0.000 0.899 90 L HN 0.185 8.410 8.230 -0.009 0.000 0.434 91 T N -4.426 110.123 114.554 -0.009 0.000 2.867 91 T HA -0.293 nan 4.350 nan 0.000 0.268 91 T C 2.841 177.540 174.700 -0.001 0.000 1.057 91 T CA 3.175 65.272 62.100 -0.005 0.000 1.136 91 T CB -0.654 68.215 68.868 0.001 0.000 0.874 91 T HN -0.330 7.899 8.240 -0.006 0.008 0.466 92 Q N 2.633 122.436 119.800 0.004 0.000 2.084 92 Q HA -0.242 nan 4.340 nan 0.000 0.202 92 Q C 1.732 177.743 176.000 0.019 0.000 0.978 92 Q CA 2.744 58.556 55.803 0.014 0.000 0.844 92 Q CB -0.033 28.717 28.738 0.020 0.000 0.898 92 Q HN -0.109 8.163 8.270 0.003 0.000 0.426 93 I N -9.291 111.278 120.570 -0.001 0.000 3.646 93 I HA 0.028 nan 4.170 nan 0.000 0.301 93 I C 0.247 176.330 176.117 -0.056 0.000 1.276 93 I CA -0.364 60.921 61.300 -0.024 0.000 1.254 93 I CB -0.294 37.645 38.000 -0.102 0.000 1.020 93 I HN -0.749 7.455 8.210 -0.010 0.000 0.473 94 G N -0.216 108.568 108.800 -0.027 0.000 2.160 94 G HA2 -0.344 nan 3.960 nan 0.000 0.244 94 G HA3 -0.344 nan 3.960 nan 0.000 0.244 94 G C -0.526 174.349 174.900 -0.041 0.000 1.022 94 G CA 0.113 45.200 45.100 -0.022 0.000 0.741 94 G HN -0.601 7.483 8.290 -0.013 0.198 0.508 95 C N 1.004 120.274 119.300 -0.049 0.000 2.514 95 C HA 0.253 nan 4.460 nan 0.000 0.392 95 C C 0.117 175.091 174.990 -0.026 0.000 1.294 95 C CA 0.353 59.342 59.018 -0.048 0.000 1.957 95 C CB -0.492 27.215 27.740 -0.055 0.000 2.541 95 C HN -0.277 7.927 8.230 -0.044 0.000 0.569 96 T N 4.657 119.199 114.554 -0.020 0.000 2.916 96 T HA 0.225 nan 4.350 nan 0.000 0.292 96 T C -1.241 173.462 174.700 0.006 0.000 1.064 96 T CA -1.396 60.700 62.100 -0.007 0.000 1.011 96 T CB 2.106 70.969 68.868 -0.008 0.000 1.152 96 T HN 0.081 8.307 8.240 -0.024 0.000 0.510 97 L N 1.654 122.891 121.223 0.024 0.000 2.307 97 L HA 0.237 nan 4.340 nan 0.000 0.282 97 L C -0.504 176.413 176.870 0.078 0.000 1.051 97 L CA -0.516 54.361 54.840 0.061 0.000 0.804 97 L CB 0.838 42.956 42.059 0.099 0.000 1.197 97 L HN 0.218 8.461 8.230 0.022 0.000 0.431 98 N N 2.771 121.533 118.700 0.103 0.000 2.225 98 N HA 0.386 nan 4.740 nan 0.000 0.298 98 N C -1.621 174.015 175.510 0.209 0.000 1.076 98 N CA -0.203 52.887 53.050 0.066 0.000 0.792 98 N CB 2.091 40.585 38.487 0.012 0.000 1.498 98 N HN 0.226 8.662 8.380 0.093 0.000 0.474 99 F N 0.000 119.939 119.950 -0.019 0.000 2.286 99 F HA 0.000 nan 4.527 nan 0.000 0.279 99 F CA 0.000 57.990 58.000 -0.016 0.000 1.383 99 F CB 0.000 38.984 39.000 -0.026 0.000 1.145 99 F HN 0.000 8.054 8.300 -0.409 0.000 0.574