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 1k6t_1_B DATA FIRST_RESID 1 DATA SEQUENCE PQITLWKRPL VTIRIGGQLK EALLDTGADD TVLEEMNLPG RWKPKMIGGI DATA SEQUENCE GGFIKVRQYD QIPIEICGHK AIGTVLVGPT PTNVIGRNLL 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 0.000 177.308 177.300 0.013 0.000 1.155 1 P CA 0.000 63.116 63.100 0.027 0.000 0.800 1 P CB 0.000 31.720 31.700 0.034 0.000 0.726 2 Q N 0.894 120.707 119.800 0.022 0.000 2.325 2 Q HA 0.656 5.034 4.340 0.064 0.000 0.262 2 Q C -1.057 174.962 176.000 0.031 0.000 0.968 2 Q CA -0.628 55.190 55.803 0.024 0.000 0.877 2 Q CB 0.911 29.668 28.738 0.032 0.000 1.253 2 Q HN 0.386 nan 8.270 nan 0.000 0.448 3 I N 3.991 124.575 120.570 0.025 0.000 2.362 3 I HA 0.282 4.491 4.170 0.064 0.000 0.289 3 I C 0.411 176.548 176.117 0.033 0.000 0.994 3 I CA -0.761 60.557 61.300 0.029 0.000 1.158 3 I CB 1.835 39.842 38.000 0.012 0.000 1.315 3 I HN 0.703 nan 8.210 nan 0.000 0.451 4 T N 3.648 118.242 114.554 0.067 0.000 2.816 4 T HA 0.497 4.886 4.350 0.064 0.000 0.282 4 T C 0.359 175.049 174.700 -0.017 0.000 0.993 4 T CA -0.627 61.514 62.100 0.069 0.000 0.994 4 T CB 1.325 70.353 68.868 0.266 0.000 1.025 4 T HN 0.473 nan 8.240 nan 0.000 0.529 5 L N -0.075 121.020 121.223 -0.215 0.000 3.110 5 L HA 0.340 4.718 4.340 0.064 0.000 0.266 5 L C 0.681 177.348 176.870 -0.338 0.000 1.257 5 L CA -0.566 54.121 54.840 -0.255 0.000 1.038 5 L CB -0.224 41.670 42.059 -0.274 0.000 1.395 5 L HN 0.759 nan 8.230 nan 0.000 0.566 6 W N 0.897 122.191 121.300 -0.010 0.000 2.595 6 W HA 0.041 4.741 4.660 0.066 0.000 0.257 6 W C 0.871 177.384 176.519 -0.010 0.000 1.267 6 W CA 0.138 57.477 57.345 -0.010 0.000 1.300 6 W CB 0.188 29.644 29.460 -0.007 0.000 1.120 6 W HN -0.008 nan 8.180 nan 0.000 0.618 7 K N -0.124 120.362 120.400 0.143 0.000 2.443 7 K HA 0.402 4.760 4.320 0.064 0.000 0.251 7 K C -0.096 176.520 176.600 0.027 0.000 0.972 7 K CA -1.170 55.167 56.287 0.084 0.000 0.833 7 K CB 1.785 34.340 32.500 0.090 0.000 1.317 7 K HN -0.348 nan 8.250 nan 0.000 0.441 8 R N 2.204 122.712 120.500 0.014 0.000 2.585 8 R HA 0.016 4.395 4.340 0.064 0.000 0.275 8 R C -1.986 174.313 176.300 -0.001 0.000 1.018 8 R CA -0.900 55.197 56.100 -0.004 0.000 1.072 8 R CB -0.129 30.168 30.300 -0.004 0.000 0.953 8 R HN 0.329 nan 8.270 nan 0.000 0.419 9 P HA 0.088 nan 4.420 nan 0.000 0.252 9 P C -0.649 176.647 177.300 -0.006 0.000 1.727 9 P CA 0.225 63.320 63.100 -0.009 0.000 1.134 9 P CB 0.178 31.866 31.700 -0.020 0.000 1.876 10 L N 3.444 124.667 121.223 0.001 0.000 2.325 10 L HA 0.587 4.966 4.340 0.064 0.000 0.279 10 L C 0.759 177.631 176.870 0.004 0.000 1.054 10 L CA -0.868 53.972 54.840 0.000 0.000 0.804 10 L CB 1.835 43.896 42.059 0.002 0.000 1.200 10 L HN 0.144 nan 8.230 nan 0.000 0.436 11 V N -1.047 118.869 119.914 0.002 0.000 3.159 11 V HA 0.588 4.746 4.120 0.064 0.000 0.308 11 V C -0.333 175.764 176.094 0.006 0.000 1.190 11 V CA -0.632 61.672 62.300 0.007 0.000 1.037 11 V CB 1.947 33.774 31.823 0.007 0.000 1.060 11 V HN 0.643 nan 8.190 nan 0.000 0.437 12 T N 4.166 118.726 114.554 0.011 0.000 2.845 12 T HA 0.725 5.114 4.350 0.064 0.000 0.288 12 T C -0.038 174.668 174.700 0.010 0.000 0.980 12 T CA 0.033 62.138 62.100 0.008 0.000 1.071 12 T CB 0.675 69.548 68.868 0.009 0.000 0.941 12 T HN 0.987 nan 8.240 nan 0.000 0.487 13 I N 0.050 120.622 120.570 0.004 0.000 2.740 13 I HA 0.755 4.963 4.170 0.064 0.000 0.303 13 I C -0.506 175.611 176.117 -0.001 0.000 1.044 13 I CA -1.423 59.880 61.300 0.005 0.000 1.064 13 I CB 2.274 40.273 38.000 -0.001 0.000 1.249 13 I HN 0.367 nan 8.210 nan 0.000 0.433 14 R N 3.863 124.363 120.500 -0.000 0.000 2.360 14 R HA 0.682 5.061 4.340 0.064 0.000 0.318 14 R C -1.796 174.498 176.300 -0.011 0.000 0.950 14 R CA -0.713 55.383 56.100 -0.006 0.000 0.837 14 R CB 1.677 31.975 30.300 -0.002 0.000 1.165 14 R HN 0.774 nan 8.270 nan 0.000 0.458 15 I N 3.178 123.736 120.570 -0.021 0.000 2.497 15 I HA 0.386 4.595 4.170 0.064 0.000 0.284 15 I C 0.270 176.364 176.117 -0.039 0.000 1.060 15 I CA 0.200 61.481 61.300 -0.032 0.000 1.071 15 I CB 1.877 39.851 38.000 -0.043 0.000 1.216 15 I HN 0.813 nan 8.210 nan 0.000 0.442 16 G N 5.008 113.787 108.800 -0.035 0.000 2.273 16 G HA2 0.033 4.031 3.960 0.064 0.000 0.280 16 G HA3 0.033 4.031 3.960 0.064 0.000 0.280 16 G C 1.113 175.998 174.900 -0.025 0.000 1.047 16 G CA 0.427 45.507 45.100 -0.034 0.000 0.869 16 G HN 2.227 nan 8.290 nan 0.000 0.502 17 G N -1.890 106.899 108.800 -0.018 0.000 2.155 17 G HA2 -0.098 3.900 3.960 0.064 0.000 0.257 17 G HA3 -0.098 3.900 3.960 0.064 0.000 0.257 17 G C 0.167 175.058 174.900 -0.015 0.000 0.983 17 G CA 1.429 46.521 45.100 -0.014 0.000 0.676 17 G HN 1.608 nan 8.290 nan 0.000 0.528 18 Q N -0.453 119.335 119.800 -0.019 0.000 2.340 18 Q HA 0.756 5.134 4.340 0.064 0.000 0.268 18 Q C 0.100 176.089 176.000 -0.018 0.000 1.031 18 Q CA -0.763 55.028 55.803 -0.020 0.000 0.804 18 Q CB 1.154 29.875 28.738 -0.028 0.000 1.286 18 Q HN 0.303 nan 8.270 nan 0.000 0.448 19 L N 3.037 124.252 121.223 -0.014 0.000 2.357 19 L HA 0.606 4.985 4.340 0.064 0.000 0.273 19 L C -0.154 176.709 176.870 -0.013 0.000 1.080 19 L CA -0.430 54.404 54.840 -0.011 0.000 0.803 19 L CB 1.301 43.356 42.059 -0.007 0.000 1.174 19 L HN 0.619 nan 8.230 nan 0.000 0.443 20 K N 1.081 121.474 120.400 -0.011 0.000 2.578 20 K HA 0.365 4.724 4.320 0.064 0.000 0.287 20 K C -1.542 175.053 176.600 -0.008 0.000 1.010 20 K CA -0.824 55.456 56.287 -0.012 0.000 0.889 20 K CB 2.493 34.982 32.500 -0.019 0.000 1.514 20 K HN 0.442 nan 8.250 nan 0.000 0.424 21 E N 0.482 120.677 120.200 -0.009 0.000 2.195 21 E HA 0.707 5.095 4.350 0.064 0.000 0.271 21 E C -1.671 174.924 176.600 -0.009 0.000 0.923 21 E CA -0.684 55.712 56.400 -0.006 0.000 0.790 21 E CB 1.736 31.433 29.700 -0.005 0.000 1.155 21 E HN 0.589 nan 8.360 nan 0.000 0.402 22 A N 3.241 126.056 122.820 -0.007 0.000 2.566 22 A HA 0.585 4.944 4.320 0.064 0.000 0.292 22 A C -1.872 175.706 177.584 -0.010 0.000 1.112 22 A CA -0.735 51.296 52.037 -0.010 0.000 0.707 22 A CB 1.301 20.294 19.000 -0.010 0.000 1.302 22 A HN 0.518 nan 8.150 nan 0.000 0.409 23 L N 1.059 122.274 121.223 -0.013 0.000 2.282 23 L HA 0.565 4.943 4.340 0.064 0.000 0.288 23 L C -0.819 176.041 176.870 -0.018 0.000 1.033 23 L CA -0.324 54.507 54.840 -0.015 0.000 0.807 23 L CB 0.939 42.987 42.059 -0.018 0.000 1.209 23 L HN 0.595 nan 8.230 nan 0.000 0.423 24 L N 4.943 126.155 121.223 -0.019 0.000 2.407 24 L HA 0.241 4.619 4.340 0.064 0.000 0.282 24 L C -0.502 176.353 176.870 -0.025 0.000 1.110 24 L CA 0.019 54.846 54.840 -0.022 0.000 0.863 24 L CB 0.200 42.244 42.059 -0.024 0.000 1.207 24 L HN 0.609 nan 8.230 nan 0.000 0.454 25 D N 2.007 122.393 120.400 -0.025 0.000 2.454 25 D HA 0.107 4.785 4.640 0.064 0.000 0.247 25 D C 1.179 177.464 176.300 -0.026 0.000 1.129 25 D CA -0.429 53.554 54.000 -0.028 0.000 0.877 25 D CB 1.417 42.200 40.800 -0.028 0.000 1.082 25 D HN 0.551 nan 8.370 nan 0.000 0.537 26 T N -0.208 114.330 114.554 -0.027 0.000 3.035 26 T HA 0.034 4.422 4.350 0.064 0.000 0.268 26 T C 1.693 176.379 174.700 -0.023 0.000 1.109 26 T CA 0.659 62.746 62.100 -0.022 0.000 1.119 26 T CB 0.073 68.930 68.868 -0.018 0.000 0.900 26 T HN 0.300 nan 8.240 nan 0.000 0.503 27 G N 0.633 109.416 108.800 -0.029 0.000 2.985 27 G HA2 0.498 4.496 3.960 0.064 0.000 0.209 27 G HA3 0.498 4.496 3.960 0.064 0.000 0.209 27 G C 0.455 175.335 174.900 -0.033 0.000 1.165 27 G CA 0.025 45.106 45.100 -0.031 0.000 0.776 27 G HN 0.806 nan 8.290 nan 0.000 0.541 28 A N 0.395 123.197 122.820 -0.030 0.000 2.276 28 A HA 0.522 4.880 4.320 0.064 0.000 0.316 28 A C 0.724 178.295 177.584 -0.022 0.000 1.229 28 A CA -0.489 51.530 52.037 -0.031 0.000 0.851 28 A CB 0.830 19.812 19.000 -0.030 0.000 1.165 28 A HN 0.067 nan 8.150 nan 0.000 0.513 29 D N 0.981 121.368 120.400 -0.022 0.000 2.149 29 D HA -0.044 4.635 4.640 0.064 0.000 0.201 29 D C 0.008 176.304 176.300 -0.006 0.000 0.972 29 D CA 1.427 55.419 54.000 -0.012 0.000 0.835 29 D CB 0.312 41.106 40.800 -0.011 0.000 0.966 29 D HN 0.623 nan 8.370 nan 0.000 0.476 30 D N -0.484 119.911 120.400 -0.008 0.000 2.525 30 D HA 0.280 4.959 4.640 0.064 0.000 0.249 30 D C -0.357 175.941 176.300 -0.002 0.000 1.072 30 D CA -0.306 53.694 54.000 0.001 0.000 1.067 30 D CB 1.428 42.232 40.800 0.008 0.000 1.282 30 D HN -0.273 nan 8.370 nan 0.000 0.587 31 T N 0.507 115.064 114.554 0.006 0.000 2.758 31 T HA 0.493 4.881 4.350 0.064 0.000 0.285 31 T C -0.307 174.397 174.700 0.007 0.000 0.981 31 T CA -0.510 61.592 62.100 0.004 0.000 0.965 31 T CB 0.980 69.853 68.868 0.008 0.000 0.927 31 T HN 0.035 nan 8.240 nan 0.000 0.448 32 V N 5.257 125.169 119.914 -0.004 0.000 2.588 32 V HA 0.555 4.714 4.120 0.064 0.000 0.304 32 V C -0.404 175.683 176.094 -0.013 0.000 1.042 32 V CA -0.904 61.393 62.300 -0.005 0.000 0.877 32 V CB 1.663 33.479 31.823 -0.012 0.000 0.996 32 V HN 0.726 nan 8.190 nan 0.000 0.425 33 L N 3.183 124.396 121.223 -0.015 0.000 2.319 33 L HA 0.604 4.983 4.340 0.064 0.000 0.267 33 L C 0.576 177.427 176.870 -0.031 0.000 1.011 33 L CA -0.837 53.987 54.840 -0.026 0.000 0.818 33 L CB 1.881 43.918 42.059 -0.037 0.000 1.316 33 L HN 0.805 nan 8.230 nan 0.000 0.432 34 E N 0.557 120.737 120.200 -0.033 0.000 2.436 34 E HA 0.015 4.404 4.350 0.064 0.000 0.262 34 E C -0.684 175.889 176.600 -0.044 0.000 1.063 34 E CA -0.481 55.898 56.400 -0.034 0.000 0.944 34 E CB 0.487 30.169 29.700 -0.030 0.000 0.950 34 E HN 0.449 nan 8.360 nan 0.000 0.444 35 E N 1.556 121.728 120.200 -0.045 0.000 2.529 35 E HA 0.011 4.400 4.350 0.064 0.000 0.259 35 E C 0.009 176.575 176.600 -0.057 0.000 0.966 35 E CA 0.830 57.196 56.400 -0.057 0.000 0.937 35 E CB 0.260 29.927 29.700 -0.055 0.000 0.923 35 E HN 0.455 nan 8.360 nan 0.000 0.468 36 M N 0.987 120.544 119.600 -0.071 0.000 2.949 36 M HA 0.435 4.954 4.480 0.064 0.000 0.270 36 M C -1.528 174.720 176.300 -0.087 0.000 1.221 36 M CA -1.127 54.130 55.300 -0.072 0.000 0.818 36 M CB 1.497 34.050 32.600 -0.079 0.000 1.635 36 M HN 0.010 nan 8.290 nan 0.000 0.492 37 N N 1.488 120.143 118.700 -0.076 0.000 2.438 37 N HA 0.726 5.504 4.740 0.064 0.000 0.282 37 N C -1.597 173.834 175.510 -0.131 0.000 1.037 37 N CA -0.174 52.836 53.050 -0.066 0.000 0.942 37 N CB 1.771 40.245 38.487 -0.021 0.000 1.136 37 N HN 0.555 nan 8.380 nan 0.000 0.481 38 L N 2.935 124.043 121.223 -0.192 0.000 2.431 38 L HA 0.491 4.869 4.340 0.064 0.000 0.266 38 L C -2.058 174.764 176.870 -0.079 0.000 0.978 38 L CA -1.694 52.953 54.840 -0.322 0.000 0.822 38 L CB 2.695 44.199 42.059 -0.925 0.000 1.310 38 L HN 0.299 nan 8.230 nan 0.000 0.409 39 P HA 0.381 nan 4.420 nan 0.000 0.272 39 P C -0.004 177.432 177.300 0.226 0.000 1.240 39 P CA 0.248 63.412 63.100 0.106 0.000 0.791 39 P CB 1.113 32.846 31.700 0.055 0.000 0.978 40 G N -0.106 108.826 108.800 0.220 0.000 2.712 40 G HA2 -0.128 3.870 3.960 0.064 0.000 0.683 40 G HA3 -0.128 3.870 3.960 0.064 0.000 0.683 40 G C -0.795 174.256 174.900 0.251 0.000 1.320 40 G CA -0.494 44.741 45.100 0.225 0.000 0.847 40 G HN 0.867 nan 8.290 nan 0.000 0.553 41 R N -0.015 120.550 120.500 0.109 0.000 2.459 41 R HA 0.621 4.999 4.340 0.064 0.000 0.281 41 R C 0.390 176.622 176.300 -0.113 0.000 1.050 41 R CA -0.517 55.558 56.100 -0.043 0.000 1.055 41 R CB 0.523 30.759 30.300 -0.106 0.000 1.045 41 R HN 0.961 nan 8.270 nan 0.000 0.495 42 W N 3.337 124.442 121.300 -0.325 0.000 2.936 42 W HA 0.437 5.128 4.660 0.051 0.000 0.338 42 W C -1.616 174.740 176.519 -0.271 0.000 1.121 42 W CA -1.228 55.797 57.345 -0.533 0.000 1.209 42 W CB 0.658 29.530 29.460 -0.981 0.000 1.420 42 W HN 0.558 nan 8.180 nan 0.000 0.516 43 K N 1.709 122.154 120.400 0.075 0.000 2.207 43 K HA 0.642 5.001 4.320 0.064 0.000 0.255 43 K C -2.857 173.918 176.600 0.292 0.000 0.941 43 K CA -1.930 54.379 56.287 0.036 0.000 0.825 43 K CB 2.157 34.647 32.500 -0.017 0.000 1.119 43 K HN -0.035 nan 8.250 nan 0.000 0.430 44 P HA 0.106 nan 4.420 nan 0.000 0.271 44 P C -1.222 176.170 177.300 0.154 0.000 1.216 44 P CA -0.261 63.023 63.100 0.307 0.000 0.776 44 P CB 0.754 32.605 31.700 0.252 0.000 0.881 45 K N 2.293 122.769 120.400 0.126 0.000 2.555 45 K HA 0.630 4.989 4.320 0.064 0.000 0.279 45 K C -1.517 175.139 176.600 0.094 0.000 0.986 45 K CA -0.746 55.597 56.287 0.094 0.000 0.880 45 K CB 1.580 34.130 32.500 0.083 0.000 1.474 45 K HN 0.359 nan 8.250 nan 0.000 0.433 46 M N 4.060 123.727 119.600 0.111 0.000 2.327 46 M HA 0.471 4.989 4.480 0.064 0.000 0.298 46 M C -0.764 175.655 176.300 0.198 0.000 1.065 46 M CA -0.931 54.466 55.300 0.162 0.000 0.916 46 M CB 1.865 34.579 32.600 0.189 0.000 1.630 46 M HN 0.566 nan 8.290 nan 0.000 0.442 47 I N -0.651 120.007 120.570 0.146 0.000 2.689 47 I HA 1.009 5.218 4.170 0.064 0.000 0.299 47 I C -0.366 175.582 176.117 -0.283 0.000 1.059 47 I CA -0.758 60.543 61.300 0.002 0.000 1.055 47 I CB 2.212 40.191 38.000 -0.035 0.000 1.243 47 I HN 0.660 nan 8.210 nan 0.000 0.425 48 G N 2.124 110.473 108.800 -0.751 0.000 2.453 48 G HA2 0.803 4.801 3.960 0.064 0.000 0.323 48 G HA3 0.803 4.801 3.960 0.064 0.000 0.323 48 G C -0.695 173.841 174.900 -0.607 0.000 1.198 48 G CA -0.584 43.709 45.100 -1.344 0.000 0.959 48 G HN 1.110 nan 8.290 nan 0.000 0.482 49 G N -0.657 107.880 108.800 -0.439 0.000 2.815 49 G HA2 0.433 4.432 3.960 0.064 0.000 0.305 49 G HA3 0.433 4.432 3.960 0.064 0.000 0.305 49 G C 0.786 175.590 174.900 -0.160 0.000 1.277 49 G CA -0.562 44.400 45.100 -0.229 0.000 0.795 49 G HN 0.387 nan 8.290 nan 0.000 0.528 50 I N 1.162 121.674 120.570 -0.096 0.000 2.053 50 I HA -0.171 4.038 4.170 0.064 0.000 0.236 50 I C 2.874 178.968 176.117 -0.038 0.000 1.038 50 I CA 2.464 63.730 61.300 -0.057 0.000 1.304 50 I CB -1.426 36.548 38.000 -0.042 0.000 1.023 50 I HN 0.593 nan 8.210 nan 0.000 0.395 51 G N -0.419 108.362 108.800 -0.032 0.000 2.776 51 G HA2 0.315 4.313 3.960 0.064 0.000 0.209 51 G HA3 0.315 4.313 3.960 0.064 0.000 0.209 51 G C 0.813 175.722 174.900 0.015 0.000 1.145 51 G CA 0.833 45.928 45.100 -0.007 0.000 0.791 51 G HN 0.853 nan 8.290 nan 0.000 0.530 52 G N -1.243 107.557 108.800 0.001 0.000 2.280 52 G HA2 0.159 4.158 3.960 0.064 0.000 0.277 52 G HA3 0.159 4.158 3.960 0.064 0.000 0.277 52 G C -1.053 173.851 174.900 0.006 0.000 1.288 52 G CA -1.057 44.097 45.100 0.089 0.000 1.075 52 G HN 0.140 nan 8.290 nan 0.000 0.480 53 F N 0.855 120.805 119.950 -0.000 0.000 2.470 53 F HA 0.840 5.374 4.527 0.011 0.000 0.329 53 F C 1.055 176.855 175.800 0.000 0.000 1.072 53 F CA -0.378 57.623 58.000 0.001 0.000 0.989 53 F CB 1.763 40.765 39.000 0.003 0.000 1.193 53 F HN 0.642 nan 8.300 nan 0.000 0.481 54 I N -1.314 119.349 120.570 0.155 0.000 3.074 54 I HA 0.611 4.819 4.170 0.064 0.000 0.310 54 I C -1.496 174.677 176.117 0.092 0.000 1.153 54 I CA -1.274 60.080 61.300 0.090 0.000 0.993 54 I CB 2.500 40.517 38.000 0.030 0.000 1.237 54 I HN 0.371 nan 8.210 nan 0.000 0.443 55 K N 2.884 123.320 120.400 0.059 0.000 2.183 55 K HA 0.694 5.053 4.320 0.064 0.000 0.274 55 K C -0.721 175.887 176.600 0.014 0.000 1.009 55 K CA -0.709 55.608 56.287 0.050 0.000 0.888 55 K CB 2.171 34.696 32.500 0.043 0.000 1.078 55 K HN 0.584 nan 8.250 nan 0.000 0.459 56 V N -0.547 119.376 119.914 0.015 0.000 3.160 56 V HA 0.586 4.745 4.120 0.064 0.000 0.310 56 V C -0.897 175.173 176.094 -0.040 0.000 1.181 56 V CA -1.352 60.935 62.300 -0.023 0.000 1.047 56 V CB 1.962 33.787 31.823 0.003 0.000 1.068 56 V HN 0.663 nan 8.190 nan 0.000 0.441 57 R N 1.494 121.923 120.500 -0.118 0.000 2.407 57 R HA 0.519 4.898 4.340 0.064 0.000 0.303 57 R C -0.812 175.488 176.300 0.000 0.000 0.981 57 R CA -0.474 55.517 56.100 -0.181 0.000 0.905 57 R CB 1.942 31.852 30.300 -0.650 0.000 1.099 57 R HN 0.917 nan 8.270 nan 0.000 0.459 58 Q N 2.992 122.824 119.800 0.052 0.000 2.347 58 Q HA 0.251 4.630 4.340 0.064 0.000 0.262 58 Q C -1.516 174.475 176.000 -0.015 0.000 0.980 58 Q CA -0.512 55.331 55.803 0.066 0.000 0.867 58 Q CB 0.842 29.625 28.738 0.075 0.000 1.242 58 Q HN 0.498 nan 8.270 nan 0.000 0.453 59 Y N 2.189 122.554 120.300 0.108 0.000 2.341 59 Y HA 0.332 4.921 4.550 0.065 0.000 0.337 59 Y C -0.051 175.891 175.900 0.070 0.000 1.014 59 Y CA -0.654 57.510 58.100 0.106 0.000 1.111 59 Y CB 1.494 40.004 38.460 0.083 0.000 1.194 59 Y HN 0.566 nan 8.280 nan 0.000 0.462 60 D N 2.100 122.615 120.400 0.190 0.000 2.268 60 D HA 0.156 4.835 4.640 0.064 0.000 0.249 60 D C -0.397 175.969 176.300 0.111 0.000 1.008 60 D CA -0.436 53.637 54.000 0.121 0.000 0.939 60 D CB 1.358 42.204 40.800 0.076 0.000 1.170 60 D HN 0.586 nan 8.370 nan 0.000 0.468 61 Q N 0.122 119.968 119.800 0.078 0.000 2.423 61 Q HA -0.181 4.198 4.340 0.064 0.000 0.332 61 Q C -0.556 175.482 176.000 0.062 0.000 1.355 61 Q CA 0.383 56.222 55.803 0.061 0.000 0.947 61 Q CB -0.696 28.072 28.738 0.051 0.000 1.189 61 Q HN 0.333 nan 8.270 nan 0.000 0.418 62 I N 0.952 121.560 120.570 0.063 0.000 2.331 62 I HA 0.288 4.497 4.170 0.064 0.000 0.292 62 I C -1.972 174.159 176.117 0.024 0.000 0.998 62 I CA -2.533 58.792 61.300 0.043 0.000 1.267 62 I CB 0.803 38.823 38.000 0.033 0.000 1.386 62 I HN -0.069 nan 8.210 nan 0.000 0.476 63 P HA 0.420 nan 4.420 nan 0.000 0.282 63 P C -0.535 176.768 177.300 0.005 0.000 1.262 63 P CA -0.109 62.999 63.100 0.012 0.000 0.773 63 P CB 1.015 32.721 31.700 0.010 0.000 0.879 64 I N 1.345 121.921 120.570 0.009 0.000 2.656 64 I HA 0.339 4.547 4.170 0.064 0.000 0.292 64 I C -0.967 175.160 176.117 0.016 0.000 1.144 64 I CA -0.952 60.352 61.300 0.006 0.000 1.038 64 I CB 2.173 40.175 38.000 0.003 0.000 1.244 64 I HN 0.199 nan 8.210 nan 0.000 0.420 65 E N 7.852 128.061 120.200 0.015 0.000 2.134 65 E HA 0.485 4.873 4.350 0.064 0.000 0.278 65 E C -1.445 175.176 176.600 0.035 0.000 0.959 65 E CA -0.633 55.783 56.400 0.028 0.000 0.783 65 E CB 1.259 30.969 29.700 0.017 0.000 1.095 65 E HN 0.553 nan 8.360 nan 0.000 0.399 66 I N 4.932 125.537 120.570 0.059 0.000 2.390 66 I HA 0.160 4.369 4.170 0.064 0.000 0.283 66 I C -0.014 176.159 176.117 0.094 0.000 1.016 66 I CA -0.763 60.569 61.300 0.054 0.000 1.151 66 I CB 1.362 39.382 38.000 0.032 0.000 1.293 66 I HN 0.766 nan 8.210 nan 0.000 0.458 67 C N 5.678 125.023 119.300 0.075 0.000 4.235 67 C HA -0.199 4.300 4.460 0.064 0.000 0.301 67 C C 1.629 176.729 174.990 0.183 0.000 1.409 67 C CA 0.862 59.940 59.018 0.100 0.000 2.024 67 C CB -2.201 25.586 27.740 0.079 0.000 1.286 67 C HN 1.305 nan 8.230 nan 0.000 0.746 68 G N -1.045 107.823 108.800 0.112 0.000 2.241 68 G HA2 -0.205 3.794 3.960 0.064 0.000 0.244 68 G HA3 -0.205 3.794 3.960 0.064 0.000 0.244 68 G C -0.082 174.788 174.900 -0.050 0.000 0.998 68 G CA 0.496 45.613 45.100 0.029 0.000 0.621 68 G HN 0.990 nan 8.290 nan 0.000 0.519 69 H N 1.361 120.432 119.070 0.001 0.000 2.489 69 H HA 0.408 5.002 4.556 0.064 0.000 0.322 69 H C 0.140 175.469 175.328 0.001 0.000 1.091 69 H CA -0.397 55.652 56.048 0.002 0.000 1.291 69 H CB 1.069 30.832 29.762 0.003 0.000 1.436 69 H HN 0.218 nan 8.280 nan 0.000 0.480 70 K N 1.557 122.007 120.400 0.083 0.000 2.237 70 K HA 0.564 4.923 4.320 0.064 0.000 0.270 70 K C -0.436 176.198 176.600 0.056 0.000 1.015 70 K CA -0.421 55.897 56.287 0.052 0.000 0.949 70 K CB 1.150 33.664 32.500 0.023 0.000 0.976 70 K HN 0.634 nan 8.250 nan 0.000 0.472 71 A N 2.711 125.555 122.820 0.040 0.000 2.594 71 A HA 0.709 5.067 4.320 0.064 0.000 0.295 71 A C -1.297 176.303 177.584 0.026 0.000 1.071 71 A CA -0.813 51.244 52.037 0.034 0.000 0.685 71 A CB 1.092 20.111 19.000 0.032 0.000 1.285 71 A HN 0.657 nan 8.150 nan 0.000 0.405 72 I N 1.238 121.824 120.570 0.026 0.000 2.531 72 I HA 0.619 4.828 4.170 0.064 0.000 0.283 72 I C 0.312 176.446 176.117 0.029 0.000 1.083 72 I CA -0.143 61.172 61.300 0.026 0.000 1.071 72 I CB 1.959 39.974 38.000 0.025 0.000 1.210 72 I HN 1.008 nan 8.210 nan 0.000 0.450 73 G N 3.010 111.831 108.800 0.034 0.000 2.561 73 G HA2 0.411 4.410 3.960 0.064 0.000 0.310 73 G HA3 0.411 4.410 3.960 0.064 0.000 0.310 73 G C -1.164 173.767 174.900 0.052 0.000 1.292 73 G CA -0.466 44.657 45.100 0.038 0.000 0.811 73 G HN 0.249 nan 8.290 nan 0.000 0.482 74 T N 0.405 114.991 114.554 0.054 0.000 2.870 74 T HA 0.455 4.844 4.350 0.064 0.000 0.300 74 T C -0.151 174.593 174.700 0.073 0.000 0.989 74 T CA 0.216 62.360 62.100 0.073 0.000 1.139 74 T CB 1.032 69.937 68.868 0.062 0.000 0.920 74 T HN 0.489 nan 8.240 nan 0.000 0.537 75 V N 5.370 125.349 119.914 0.109 0.000 2.531 75 V HA 0.442 4.601 4.120 0.064 0.000 0.301 75 V C -0.200 175.981 176.094 0.147 0.000 1.034 75 V CA -0.873 61.483 62.300 0.093 0.000 0.865 75 V CB 1.643 33.499 31.823 0.055 0.000 0.995 75 V HN 0.705 nan 8.190 nan 0.000 0.424 76 L N 5.025 126.304 121.223 0.094 0.000 2.309 76 L HA 0.747 5.125 4.340 0.064 0.000 0.282 76 L C -0.651 176.259 176.870 0.067 0.000 1.036 76 L CA -0.803 54.094 54.840 0.096 0.000 0.806 76 L CB 1.898 43.988 42.059 0.052 0.000 1.220 76 L HN 0.326 nan 8.230 nan 0.000 0.429 77 V N 1.619 121.576 119.914 0.071 0.000 2.588 77 V HA 0.950 5.109 4.120 0.064 0.000 0.304 77 V C 0.248 176.320 176.094 -0.037 0.000 1.042 77 V CA -0.224 62.083 62.300 0.011 0.000 0.877 77 V CB 1.554 33.389 31.823 0.020 0.000 0.996 77 V HN 1.000 nan 8.190 nan 0.000 0.425 78 G N 4.598 113.372 108.800 -0.042 0.000 0.000 78 G HA2 0.434 4.432 3.960 0.064 0.000 0.000 78 G HA3 0.434 4.432 3.960 0.064 0.000 0.000 78 G C -3.116 171.762 174.900 -0.038 0.000 0.000 78 G CA -0.522 44.547 45.100 -0.051 0.000 0.000 78 G HN 0.398 nan 8.290 nan 0.000 0.000 79 P HA 0.160 nan 4.420 nan 0.000 0.232 79 P C 0.221 177.509 177.300 -0.020 0.000 1.738 79 P CA 0.471 63.557 63.100 -0.024 0.000 0.948 79 P CB -0.262 31.427 31.700 -0.018 0.000 1.943 80 T N 1.275 115.815 114.554 -0.023 0.000 2.889 80 T HA 0.322 4.710 4.350 0.064 0.000 0.291 80 T C -1.471 173.216 174.700 -0.021 0.000 0.995 80 T CA -1.955 60.131 62.100 -0.023 0.000 1.092 80 T CB 0.738 69.591 68.868 -0.025 0.000 0.954 80 T HN -0.039 nan 8.240 nan 0.000 0.506 81 P HA 0.132 nan 4.420 nan 0.000 0.225 81 P C 0.124 177.413 177.300 -0.018 0.000 1.148 81 P CA 0.655 63.744 63.100 -0.018 0.000 0.779 81 P CB 0.282 31.971 31.700 -0.018 0.000 0.780 82 T N -1.730 112.812 114.554 -0.020 0.000 2.886 82 T HA 0.219 4.607 4.350 0.064 0.000 0.330 82 T C -1.544 173.144 174.700 -0.020 0.000 1.488 82 T CA -0.943 61.145 62.100 -0.019 0.000 1.054 82 T CB 0.361 69.219 68.868 -0.018 0.000 1.348 82 T HN -0.322 nan 8.240 nan 0.000 0.489 83 N N 2.000 120.689 118.700 -0.019 0.000 2.475 83 N HA 0.381 5.160 4.740 0.064 0.000 0.267 83 N C -0.050 175.449 175.510 -0.018 0.000 1.169 83 N CA -0.013 53.025 53.050 -0.019 0.000 0.947 83 N CB 1.214 39.689 38.487 -0.019 0.000 1.061 83 N HN 0.647 nan 8.380 nan 0.000 0.466 84 V N -0.011 119.892 119.914 -0.018 0.000 2.656 84 V HA 0.549 4.708 4.120 0.064 0.000 0.307 84 V C -0.386 175.699 176.094 -0.015 0.000 1.051 84 V CA -0.990 61.298 62.300 -0.018 0.000 0.893 84 V CB 2.074 33.884 31.823 -0.022 0.000 0.999 84 V HN 0.278 nan 8.190 nan 0.000 0.426 85 I N 4.582 125.143 120.570 -0.015 0.000 2.307 85 I HA 0.604 4.813 4.170 0.064 0.000 0.289 85 I C 1.053 177.163 176.117 -0.013 0.000 1.021 85 I CA 0.251 61.544 61.300 -0.012 0.000 1.224 85 I CB 0.755 38.748 38.000 -0.012 0.000 1.376 85 I HN 0.971 nan 8.210 nan 0.000 0.470 86 G N 5.718 114.512 108.800 -0.010 0.000 2.543 86 G HA2 0.316 4.315 3.960 0.064 0.000 0.290 86 G HA3 0.316 4.315 3.960 0.064 0.000 0.290 86 G C 0.908 175.803 174.900 -0.008 0.000 1.310 86 G CA -0.480 44.613 45.100 -0.011 0.000 1.025 86 G HN 0.585 nan 8.290 nan 0.000 0.502 87 R N 0.132 120.627 120.500 -0.008 0.000 2.152 87 R HA -0.128 4.250 4.340 0.064 0.000 0.232 87 R C 2.397 178.696 176.300 -0.001 0.000 1.117 87 R CA 1.369 57.465 56.100 -0.006 0.000 0.981 87 R CB -0.160 30.137 30.300 -0.005 0.000 0.870 87 R HN 0.716 nan 8.270 nan 0.000 0.451 88 N N 1.167 119.868 118.700 0.003 0.000 2.223 88 N HA -0.190 4.588 4.740 0.064 0.000 0.185 88 N C 1.545 177.059 175.510 0.008 0.000 1.016 88 N CA 1.421 54.475 53.050 0.008 0.000 0.863 88 N CB -0.237 38.258 38.487 0.013 0.000 0.983 88 N HN 0.297 nan 8.380 nan 0.000 0.429 89 L N -0.154 121.072 121.223 0.005 0.000 2.408 89 L HA 0.218 4.597 4.340 0.064 0.000 0.215 89 L C 2.441 179.310 176.870 -0.003 0.000 1.081 89 L CA -0.011 54.833 54.840 0.005 0.000 0.840 89 L CB -0.126 41.937 42.059 0.007 0.000 1.002 89 L HN -0.008 nan 8.230 nan 0.000 0.468 90 L N 0.222 121.440 121.223 -0.009 0.000 2.083 90 L HA -0.183 4.196 4.340 0.064 0.000 0.209 90 L C 2.819 179.678 176.870 -0.019 0.000 1.083 90 L CA 1.996 56.825 54.840 -0.019 0.000 0.752 90 L CB -0.960 41.088 42.059 -0.019 0.000 0.899 90 L HN 0.453 nan 8.230 nan 0.000 0.433 91 T N -3.686 110.863 114.554 -0.009 0.000 2.867 91 T HA -0.207 4.181 4.350 0.064 0.000 0.268 91 T C 1.761 176.460 174.700 -0.002 0.000 1.057 91 T CA 0.827 62.924 62.100 -0.006 0.000 1.136 91 T CB -0.237 68.631 68.868 -0.000 0.000 0.874 91 T HN 0.351 nan 8.240 nan 0.000 0.466 92 Q N 0.924 120.726 119.800 0.003 0.000 2.170 92 Q HA 0.041 4.420 4.340 0.064 0.000 0.203 92 Q C 2.141 178.151 176.000 0.016 0.000 0.976 92 Q CA 1.378 57.188 55.803 0.012 0.000 0.858 92 Q CB -0.416 28.333 28.738 0.018 0.000 0.907 92 Q HN 0.866 nan 8.270 nan 0.000 0.433 93 I N -4.147 116.422 120.570 -0.002 0.000 3.855 93 I HA 0.390 4.598 4.170 0.064 0.000 0.327 93 I C 0.699 176.784 176.117 -0.053 0.000 1.359 93 I CA 0.236 61.525 61.300 -0.019 0.000 1.142 93 I CB -0.037 37.919 38.000 -0.074 0.000 1.041 93 I HN 0.076 nan 8.210 nan 0.000 0.403 94 G N 1.543 110.327 108.800 -0.026 0.000 2.273 94 G HA2 -0.312 3.687 3.960 0.064 0.000 0.280 94 G HA3 -0.312 3.687 3.960 0.064 0.000 0.280 94 G C 0.175 175.048 174.900 -0.044 0.000 1.047 94 G CA 0.173 45.258 45.100 -0.026 0.000 0.869 94 G HN 0.620 nan 8.290 nan 0.000 0.502 95 C N 1.505 120.775 119.300 -0.049 0.000 2.527 95 C HA 0.841 5.340 4.460 0.064 0.000 0.396 95 C C 1.132 176.106 174.990 -0.027 0.000 1.289 95 C CA 0.750 59.739 59.018 -0.049 0.000 2.047 95 C CB -0.139 27.570 27.740 -0.052 0.000 2.568 95 C HN 1.103 nan 8.230 nan 0.000 0.573 96 T N 4.264 118.805 114.554 -0.021 0.000 2.883 96 T HA 0.601 4.989 4.350 0.064 0.000 0.296 96 T C -0.964 173.741 174.700 0.007 0.000 1.117 96 T CA -0.796 61.300 62.100 -0.007 0.000 1.006 96 T CB 0.991 69.852 68.868 -0.011 0.000 1.191 96 T HN 0.600 nan 8.240 nan 0.000 0.508 97 L N 1.860 123.100 121.223 0.028 0.000 2.317 97 L HA 0.590 4.968 4.340 0.064 0.000 0.281 97 L C -0.176 176.744 176.870 0.085 0.000 1.024 97 L CA -0.871 54.012 54.840 0.072 0.000 0.810 97 L CB 1.235 43.359 42.059 0.108 0.000 1.240 97 L HN 0.695 nan 8.230 nan 0.000 0.427 98 N N 3.663 122.436 118.700 0.121 0.000 2.242 98 N HA 0.720 5.498 4.740 0.064 0.000 0.292 98 N C -1.207 174.435 175.510 0.220 0.000 1.125 98 N CA -0.315 52.773 53.050 0.062 0.000 0.783 98 N CB 3.038 41.532 38.487 0.013 0.000 1.558 98 N HN 0.450 nan 8.380 nan 0.000 0.472 99 F N 0.000 119.942 119.950 -0.014 0.000 2.286 99 F HA 0.000 4.565 4.527 0.064 0.000 0.279 99 F CA 0.000 57.993 58.000 -0.011 0.000 1.383 99 F CB 0.000 38.987 39.000 -0.022 0.000 1.145 99 F HN 0.000 nan 8.300 nan 0.000 0.574