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 2nxm_1_A DATA FIRST_RESID 1 DATA SEQUENCE PQITLWKRPL VTIRIGGQLK EALLNTGADD TVLEEMNLPG KWKPKMIGGI DATA SEQUENCE GGFIKVRQYD QIPIEICGHK AIGTVLVGPT PVNIIGRNLL TQIGCTLNF VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.304 177.300 0.007 0.000 1.155 1 P CA 0.000 63.110 63.100 0.017 0.000 0.800 1 P CB 0.000 31.712 31.700 0.020 0.000 0.726 2 Q N 0.487 120.299 119.800 0.019 0.000 2.257 2 Q HA 0.719 5.072 4.340 0.023 0.000 0.255 2 Q C -1.101 174.918 176.000 0.031 0.000 0.920 2 Q CA -0.520 55.297 55.803 0.024 0.000 0.927 2 Q CB 0.713 29.472 28.738 0.035 0.000 1.229 2 Q HN 0.368 nan 8.270 nan 0.000 0.433 3 I N 3.715 124.301 120.570 0.026 0.000 2.439 3 I HA 0.261 4.445 4.170 0.023 0.000 0.285 3 I C 0.155 176.292 176.117 0.033 0.000 1.021 3 I CA -0.714 60.604 61.300 0.030 0.000 1.091 3 I CB 2.009 40.015 38.000 0.010 0.000 1.242 3 I HN 0.713 nan 8.210 nan 0.000 0.439 4 T N 3.371 117.968 114.554 0.072 0.000 2.824 4 T HA 0.567 4.931 4.350 0.023 0.000 0.277 4 T C 0.343 175.055 174.700 0.021 0.000 0.975 4 T CA -0.544 61.604 62.100 0.081 0.000 0.966 4 T CB 1.504 70.548 68.868 0.292 0.000 1.054 4 T HN 0.496 nan 8.240 nan 0.000 0.533 5 L N -0.495 120.653 121.223 -0.126 0.000 3.229 5 L HA 0.283 4.636 4.340 0.023 0.000 0.286 5 L C 1.488 178.230 176.870 -0.214 0.000 1.239 5 L CA -0.575 54.158 54.840 -0.178 0.000 1.035 5 L CB 0.120 42.035 42.059 -0.241 0.000 1.408 5 L HN 0.713 nan 8.230 nan 0.000 0.593 6 W N 2.125 123.416 121.300 -0.015 0.000 2.392 6 W HA -0.064 4.611 4.660 0.024 0.000 0.279 6 W C 1.179 177.690 176.519 -0.014 0.000 1.225 6 W CA 0.976 58.312 57.345 -0.015 0.000 1.233 6 W CB -0.081 29.372 29.460 -0.011 0.000 1.122 6 W HN 0.142 nan 8.180 nan 0.000 0.561 7 K N 0.423 120.915 120.400 0.154 0.000 2.400 7 K HA 0.509 4.843 4.320 0.023 0.000 0.246 7 K C -0.001 176.618 176.600 0.032 0.000 0.995 7 K CA -0.945 55.392 56.287 0.084 0.000 0.840 7 K CB 0.633 33.186 32.500 0.087 0.000 1.293 7 K HN -0.080 nan 8.250 nan 0.000 0.445 8 R N 2.352 122.861 120.500 0.016 0.000 2.486 8 R HA 0.039 4.392 4.340 0.023 0.000 0.303 8 R C -1.821 174.479 176.300 0.001 0.000 0.958 8 R CA -1.008 55.091 56.100 -0.001 0.000 1.077 8 R CB 0.246 30.545 30.300 -0.003 0.000 0.921 8 R HN 0.495 nan 8.270 nan 0.000 0.406 9 P HA 0.012 nan 4.420 nan 0.000 0.252 9 P C -0.698 176.598 177.300 -0.006 0.000 1.694 9 P CA 0.411 63.507 63.100 -0.007 0.000 1.163 9 P CB 0.069 31.758 31.700 -0.019 0.000 1.934 10 L N 3.104 124.328 121.223 0.001 0.000 2.309 10 L HA 0.569 4.922 4.340 0.023 0.000 0.282 10 L C 0.757 177.629 176.870 0.003 0.000 1.036 10 L CA -0.939 53.901 54.840 -0.000 0.000 0.806 10 L CB 1.901 43.961 42.059 0.002 0.000 1.220 10 L HN 0.099 nan 8.230 nan 0.000 0.429 11 V N -0.876 119.038 119.914 0.001 0.000 3.130 11 V HA 0.608 4.742 4.120 0.023 0.000 0.310 11 V C -0.204 175.893 176.094 0.005 0.000 1.158 11 V CA -0.623 61.680 62.300 0.005 0.000 1.029 11 V CB 1.959 33.785 31.823 0.005 0.000 1.057 11 V HN 0.647 nan 8.190 nan 0.000 0.436 12 T N 4.608 119.167 114.554 0.009 0.000 2.856 12 T HA 0.660 5.024 4.350 0.023 0.000 0.292 12 T C 0.055 174.761 174.700 0.009 0.000 0.980 12 T CA 0.052 62.156 62.100 0.007 0.000 1.091 12 T CB 0.616 69.488 68.868 0.007 0.000 0.936 12 T HN 0.987 nan 8.240 nan 0.000 0.503 13 I N 0.213 120.785 120.570 0.003 0.000 2.846 13 I HA 0.786 4.969 4.170 0.023 0.000 0.307 13 I C -0.548 175.568 176.117 -0.002 0.000 1.053 13 I CA -1.336 59.966 61.300 0.004 0.000 1.050 13 I CB 2.081 40.080 38.000 -0.001 0.000 1.239 13 I HN 0.307 nan 8.210 nan 0.000 0.439 14 R N 5.206 125.704 120.500 -0.002 0.000 2.393 14 R HA 0.637 4.991 4.340 0.023 0.000 0.315 14 R C -1.971 174.320 176.300 -0.014 0.000 0.952 14 R CA -0.677 55.418 56.100 -0.008 0.000 0.842 14 R CB 1.467 31.764 30.300 -0.005 0.000 1.163 14 R HN 0.955 nan 8.270 nan 0.000 0.450 15 I N 2.416 122.971 120.570 -0.026 0.000 2.534 15 I HA 0.327 4.511 4.170 0.023 0.000 0.288 15 I C 0.674 176.761 176.117 -0.050 0.000 1.077 15 I CA 0.296 61.572 61.300 -0.040 0.000 1.051 15 I CB 1.894 39.864 38.000 -0.051 0.000 1.234 15 I HN 0.857 nan 8.210 nan 0.000 0.425 16 G N 4.412 113.181 108.800 -0.053 0.000 2.187 16 G HA2 -0.168 3.806 3.960 0.023 0.000 0.261 16 G HA3 -0.168 3.806 3.960 0.023 0.000 0.261 16 G C 1.052 175.931 174.900 -0.035 0.000 1.000 16 G CA 0.565 45.632 45.100 -0.054 0.000 0.718 16 G HN 2.031 nan 8.290 nan 0.000 0.519 17 G N -2.022 106.762 108.800 -0.026 0.000 2.234 17 G HA2 -0.240 3.733 3.960 0.023 0.000 0.235 17 G HA3 -0.240 3.733 3.960 0.023 0.000 0.235 17 G C 0.252 175.141 174.900 -0.018 0.000 0.997 17 G CA 0.898 45.987 45.100 -0.018 0.000 0.623 17 G HN 1.056 nan 8.290 nan 0.000 0.514 18 Q N 0.067 119.853 119.800 -0.023 0.000 2.230 18 Q HA 0.631 4.985 4.340 0.023 0.000 0.253 18 Q C -0.363 175.625 176.000 -0.019 0.000 0.919 18 Q CA -0.660 55.130 55.803 -0.022 0.000 0.908 18 Q CB 1.433 30.154 28.738 -0.028 0.000 1.245 18 Q HN 0.298 nan 8.270 nan 0.000 0.437 19 L N 2.203 123.418 121.223 -0.014 0.000 2.326 19 L HA 0.496 4.850 4.340 0.023 0.000 0.278 19 L C 0.405 177.267 176.870 -0.013 0.000 1.092 19 L CA 0.423 55.256 54.840 -0.011 0.000 0.810 19 L CB 0.748 42.803 42.059 -0.007 0.000 1.153 19 L HN 0.606 nan 8.230 nan 0.000 0.439 20 K N 1.513 121.906 120.400 -0.012 0.000 2.495 20 K HA 0.706 5.040 4.320 0.023 0.000 0.268 20 K C -0.985 175.610 176.600 -0.008 0.000 1.008 20 K CA -0.807 55.472 56.287 -0.013 0.000 0.882 20 K CB 1.304 33.793 32.500 -0.018 0.000 1.443 20 K HN 0.617 nan 8.250 nan 0.000 0.447 21 E N -0.241 119.954 120.200 -0.008 0.000 2.204 21 E HA 0.727 5.091 4.350 0.023 0.000 0.276 21 E C -0.911 175.684 176.600 -0.008 0.000 0.974 21 E CA -0.649 55.747 56.400 -0.006 0.000 0.815 21 E CB 1.660 31.357 29.700 -0.005 0.000 1.119 21 E HN 0.892 nan 8.360 nan 0.000 0.393 22 A N 3.399 126.214 122.820 -0.007 0.000 2.572 22 A HA 0.504 4.838 4.320 0.023 0.000 0.295 22 A C -1.876 175.702 177.584 -0.010 0.000 1.072 22 A CA -0.736 51.295 52.037 -0.010 0.000 0.691 22 A CB 1.275 20.269 19.000 -0.010 0.000 1.291 22 A HN 0.523 nan 8.150 nan 0.000 0.404 23 L N 1.773 122.988 121.223 -0.013 0.000 2.282 23 L HA 0.585 4.939 4.340 0.023 0.000 0.288 23 L C -0.807 176.052 176.870 -0.018 0.000 1.033 23 L CA -0.333 54.498 54.840 -0.015 0.000 0.807 23 L CB 0.871 42.919 42.059 -0.018 0.000 1.209 23 L HN 0.604 nan 8.230 nan 0.000 0.423 24 L N 5.445 126.657 121.223 -0.019 0.000 2.485 24 L HA 0.235 4.588 4.340 0.023 0.000 0.279 24 L C -0.025 176.830 176.870 -0.026 0.000 1.124 24 L CA 0.061 54.887 54.840 -0.022 0.000 0.888 24 L CB -0.226 41.818 42.059 -0.024 0.000 1.217 24 L HN 0.647 nan 8.230 nan 0.000 0.464 25 N N 1.846 120.531 118.700 -0.024 0.000 2.696 25 N HA 0.074 4.827 4.740 0.023 0.000 0.246 25 N C 0.954 176.448 175.510 -0.026 0.000 1.057 25 N CA -0.340 52.693 53.050 -0.028 0.000 0.867 25 N CB 1.206 39.677 38.487 -0.027 0.000 1.141 25 N HN 0.558 nan 8.380 nan 0.000 0.517 26 T N -1.121 113.417 114.554 -0.027 0.000 3.098 26 T HA 0.002 4.366 4.350 0.023 0.000 0.266 26 T C 1.415 176.101 174.700 -0.023 0.000 1.145 26 T CA 0.879 62.965 62.100 -0.023 0.000 1.092 26 T CB -0.135 68.721 68.868 -0.021 0.000 0.908 26 T HN 0.341 nan 8.240 nan 0.000 0.526 27 G N 0.269 109.051 108.800 -0.030 0.000 3.233 27 G HA2 0.560 4.533 3.960 0.023 0.000 0.227 27 G HA3 0.560 4.533 3.960 0.023 0.000 0.227 27 G C 0.265 175.145 174.900 -0.033 0.000 1.175 27 G CA -0.023 45.058 45.100 -0.032 0.000 0.781 27 G HN 0.809 nan 8.290 nan 0.000 0.542 28 A N 0.212 123.015 122.820 -0.028 0.000 2.318 28 A HA 0.557 4.890 4.320 0.023 0.000 0.317 28 A C 0.548 178.121 177.584 -0.019 0.000 1.159 28 A CA -0.547 51.473 52.037 -0.028 0.000 0.799 28 A CB 1.135 20.118 19.000 -0.028 0.000 1.194 28 A HN 0.037 nan 8.150 nan 0.000 0.479 29 D N 0.881 121.271 120.400 -0.017 0.000 2.219 29 D HA -0.032 4.622 4.640 0.023 0.000 0.205 29 D C -0.105 176.194 176.300 -0.002 0.000 0.970 29 D CA 1.467 55.463 54.000 -0.007 0.000 0.851 29 D CB 0.300 41.098 40.800 -0.003 0.000 0.943 29 D HN 0.602 nan 8.370 nan 0.000 0.488 30 D N -0.621 119.777 120.400 -0.004 0.000 2.493 30 D HA 0.276 4.930 4.640 0.023 0.000 0.239 30 D C -0.440 175.860 176.300 0.001 0.000 1.049 30 D CA -0.372 53.630 54.000 0.004 0.000 1.008 30 D CB 1.697 42.503 40.800 0.009 0.000 1.398 30 D HN -0.298 nan 8.370 nan 0.000 0.513 31 T N 0.530 115.089 114.554 0.009 0.000 2.749 31 T HA 0.477 4.841 4.350 0.023 0.000 0.287 31 T C -0.308 174.399 174.700 0.011 0.000 0.970 31 T CA -0.481 61.623 62.100 0.007 0.000 0.980 31 T CB 0.872 69.747 68.868 0.012 0.000 0.924 31 T HN 0.040 nan 8.240 nan 0.000 0.456 32 V N 5.679 125.593 119.914 0.000 0.000 2.447 32 V HA 0.449 4.583 4.120 0.023 0.000 0.292 32 V C -0.365 175.724 176.094 -0.008 0.000 1.021 32 V CA -0.865 61.434 62.300 -0.001 0.000 0.850 32 V CB 1.297 33.114 31.823 -0.011 0.000 1.005 32 V HN 0.737 nan 8.190 nan 0.000 0.426 33 L N 2.896 124.114 121.223 -0.008 0.000 2.334 33 L HA 0.572 4.926 4.340 0.023 0.000 0.275 33 L C 0.686 177.541 176.870 -0.024 0.000 1.036 33 L CA -0.753 54.075 54.840 -0.019 0.000 0.807 33 L CB 1.452 43.494 42.059 -0.028 0.000 1.231 33 L HN 0.578 nan 8.230 nan 0.000 0.438 34 E N 0.781 120.965 120.200 -0.027 0.000 2.521 34 E HA -0.127 4.236 4.350 0.023 0.000 0.270 34 E C -0.309 176.270 176.600 -0.036 0.000 1.082 34 E CA 0.145 56.527 56.400 -0.029 0.000 0.997 34 E CB 0.339 30.024 29.700 -0.026 0.000 0.990 34 E HN 0.367 nan 8.360 nan 0.000 0.458 35 E N 1.750 121.928 120.200 -0.038 0.000 2.465 35 E HA 0.032 4.396 4.350 0.023 0.000 0.260 35 E C -0.501 176.072 176.600 -0.045 0.000 0.980 35 E CA 0.793 57.165 56.400 -0.046 0.000 0.927 35 E CB 0.151 29.825 29.700 -0.042 0.000 0.934 35 E HN 0.409 nan 8.360 nan 0.000 0.459 36 M N 1.319 120.887 119.600 -0.055 0.000 2.895 36 M HA 0.418 4.911 4.480 0.023 0.000 0.271 36 M C -1.481 174.781 176.300 -0.064 0.000 1.174 36 M CA -0.986 54.280 55.300 -0.056 0.000 0.816 36 M CB 1.359 33.919 32.600 -0.067 0.000 1.647 36 M HN 0.136 nan 8.290 nan 0.000 0.506 37 N N 1.010 119.677 118.700 -0.054 0.000 2.472 37 N HA 0.720 5.473 4.740 0.023 0.000 0.277 37 N C -1.566 173.877 175.510 -0.112 0.000 1.081 37 N CA -0.398 52.626 53.050 -0.044 0.000 0.973 37 N CB 1.435 39.919 38.487 -0.005 0.000 1.105 37 N HN 0.465 nan 8.380 nan 0.000 0.470 38 L N 2.581 123.697 121.223 -0.179 0.000 2.381 38 L HA 0.602 4.956 4.340 0.023 0.000 0.268 38 L C -2.277 174.533 176.870 -0.100 0.000 0.997 38 L CA -2.001 52.638 54.840 -0.336 0.000 0.818 38 L CB 2.179 43.654 42.059 -0.973 0.000 1.310 38 L HN 0.368 nan 8.230 nan 0.000 0.416 39 P HA 0.590 nan 4.420 nan 0.000 0.278 39 P C -0.213 177.190 177.300 0.171 0.000 1.238 39 P CA -0.060 63.092 63.100 0.086 0.000 0.794 39 P CB 1.393 33.117 31.700 0.040 0.000 0.955 40 G N -0.855 108.081 108.800 0.228 0.000 2.353 40 G HA2 0.399 4.373 3.960 0.023 0.000 0.615 40 G HA3 0.399 4.373 3.960 0.023 0.000 0.615 40 G C -1.029 174.027 174.900 0.259 0.000 1.280 40 G CA -0.391 44.849 45.100 0.233 0.000 1.000 40 G HN 0.575 nan 8.290 nan 0.000 0.516 41 K N -0.259 120.230 120.400 0.150 0.000 2.144 41 K HA 0.725 5.058 4.320 0.023 0.000 0.270 41 K C 0.187 176.802 176.600 0.024 0.000 1.005 41 K CA 0.340 56.637 56.287 0.016 0.000 0.932 41 K CB 0.793 33.263 32.500 -0.051 0.000 1.021 41 K HN 1.757 nan 8.250 nan 0.000 0.462 42 W N -1.069 120.098 121.300 -0.222 0.000 2.844 42 W HA 0.748 5.416 4.660 0.013 0.000 0.340 42 W C -0.396 175.979 176.519 -0.240 0.000 1.093 42 W CA -1.011 56.075 57.345 -0.433 0.000 1.212 42 W CB 0.507 29.408 29.460 -0.932 0.000 1.422 42 W HN 0.793 nan 8.180 nan 0.000 0.515 43 K N 2.567 123.033 120.400 0.109 0.000 2.221 43 K HA 0.645 4.978 4.320 0.023 0.000 0.258 43 K C -3.017 173.749 176.600 0.277 0.000 0.944 43 K CA -1.779 54.556 56.287 0.081 0.000 0.823 43 K CB 0.782 33.294 32.500 0.020 0.000 1.113 43 K HN 0.320 nan 8.250 nan 0.000 0.431 44 P HA 0.400 nan 4.420 nan 0.000 0.271 44 P C -0.409 176.968 177.300 0.128 0.000 1.216 44 P CA -0.045 63.213 63.100 0.264 0.000 0.771 44 P CB 1.031 32.865 31.700 0.223 0.000 0.864 45 K N 1.941 122.400 120.400 0.098 0.000 2.522 45 K HA 0.810 5.144 4.320 0.023 0.000 0.275 45 K C -1.050 175.595 176.600 0.075 0.000 1.006 45 K CA -0.678 55.653 56.287 0.074 0.000 0.890 45 K CB 1.373 33.912 32.500 0.066 0.000 1.475 45 K HN 0.461 nan 8.250 nan 0.000 0.441 46 M N 1.569 121.224 119.600 0.092 0.000 2.464 46 M HA 0.709 5.202 4.480 0.023 0.000 0.308 46 M C -0.425 175.982 176.300 0.178 0.000 1.127 46 M CA -1.032 54.350 55.300 0.137 0.000 0.913 46 M CB 1.658 34.348 32.600 0.150 0.000 1.689 46 M HN 0.795 nan 8.290 nan 0.000 0.445 47 I N -1.309 119.361 120.570 0.166 0.000 3.145 47 I HA 1.088 5.272 4.170 0.023 0.000 0.313 47 I C -0.411 175.639 176.117 -0.112 0.000 1.122 47 I CA -0.890 60.459 61.300 0.082 0.000 0.987 47 I CB 2.364 40.362 38.000 -0.002 0.000 1.236 47 I HN 0.669 nan 8.210 nan 0.000 0.453 48 G N -0.146 108.350 108.800 -0.507 0.000 2.605 48 G HA2 0.810 4.784 3.960 0.023 0.000 0.296 48 G HA3 0.810 4.784 3.960 0.023 0.000 0.296 48 G C -0.953 173.628 174.900 -0.532 0.000 1.304 48 G CA -0.457 44.008 45.100 -1.059 0.000 0.941 48 G HN 1.151 nan 8.290 nan 0.000 0.475 49 G N -1.882 106.662 108.800 -0.427 0.000 2.694 49 G HA2 0.669 4.643 3.960 0.023 0.000 0.246 49 G HA3 0.669 4.643 3.960 0.023 0.000 0.246 49 G C -0.509 174.286 174.900 -0.175 0.000 1.205 49 G CA 0.236 45.196 45.100 -0.233 0.000 0.891 49 G HN 1.657 nan 8.290 nan 0.000 0.515 50 I N -0.045 120.460 120.570 -0.108 0.000 2.496 50 I HA 0.604 4.788 4.170 0.023 0.000 0.285 50 I C 1.688 177.769 176.117 -0.061 0.000 1.080 50 I CA 0.788 62.045 61.300 -0.072 0.000 1.404 50 I CB -0.104 37.864 38.000 -0.052 0.000 1.403 50 I HN 2.472 nan 8.210 nan 0.000 0.539 51 G N 2.930 111.706 108.800 -0.040 0.000 2.194 51 G HA2 0.380 4.354 3.960 0.023 0.000 0.236 51 G HA3 0.380 4.354 3.960 0.023 0.000 0.236 51 G C 1.618 176.514 174.900 -0.007 0.000 0.987 51 G CA 0.824 45.912 45.100 -0.019 0.000 0.635 51 G HN 3.294 nan 8.290 nan 0.000 0.520 52 G N -1.309 107.467 108.800 -0.039 0.000 2.342 52 G HA2 0.352 4.326 3.960 0.023 0.000 0.220 52 G HA3 0.352 4.326 3.960 0.023 0.000 0.220 52 G C -0.556 174.278 174.900 -0.110 0.000 1.243 52 G CA -0.188 44.920 45.100 0.013 0.000 1.083 52 G HN 1.088 nan 8.290 nan 0.000 0.500 53 F N 1.130 121.079 119.950 -0.002 0.000 2.422 53 F HA 0.759 5.290 4.527 0.007 0.000 0.333 53 F C 1.113 176.912 175.800 -0.002 0.000 1.095 53 F CA -0.211 57.788 58.000 -0.001 0.000 1.038 53 F CB 1.612 40.612 39.000 0.001 0.000 1.156 53 F HN 0.623 nan 8.300 nan 0.000 0.483 54 I N -0.684 119.969 120.570 0.139 0.000 2.957 54 I HA 0.627 4.810 4.170 0.023 0.000 0.310 54 I C -1.284 174.887 176.117 0.089 0.000 1.063 54 I CA -1.245 60.106 61.300 0.084 0.000 1.033 54 I CB 2.168 40.183 38.000 0.025 0.000 1.230 54 I HN 0.381 nan 8.210 nan 0.000 0.447 55 K N 3.146 123.580 120.400 0.055 0.000 2.172 55 K HA 0.665 4.999 4.320 0.023 0.000 0.276 55 K C -0.749 175.855 176.600 0.008 0.000 1.013 55 K CA -0.667 55.645 56.287 0.042 0.000 0.913 55 K CB 1.951 34.473 32.500 0.036 0.000 1.055 55 K HN 0.588 nan 8.250 nan 0.000 0.461 56 V N -0.549 119.367 119.914 0.003 0.000 3.130 56 V HA 0.559 4.693 4.120 0.023 0.000 0.310 56 V C -0.853 175.193 176.094 -0.080 0.000 1.158 56 V CA -1.404 60.873 62.300 -0.039 0.000 1.029 56 V CB 1.897 33.715 31.823 -0.009 0.000 1.057 56 V HN 0.671 nan 8.190 nan 0.000 0.436 57 R N 1.752 122.136 120.500 -0.195 0.000 2.254 57 R HA 0.485 4.839 4.340 0.023 0.000 0.318 57 R C -0.575 175.641 176.300 -0.141 0.000 1.031 57 R CA -0.412 55.497 56.100 -0.317 0.000 0.905 57 R CB 1.548 31.312 30.300 -0.893 0.000 1.050 57 R HN 0.905 nan 8.270 nan 0.000 0.456 58 Q N 3.365 123.134 119.800 -0.052 0.000 2.331 58 Q HA 0.185 4.538 4.340 0.023 0.000 0.257 58 Q C -1.466 174.485 176.000 -0.081 0.000 0.957 58 Q CA -0.474 55.327 55.803 -0.003 0.000 0.923 58 Q CB 0.672 29.438 28.738 0.046 0.000 1.212 58 Q HN 0.511 nan 8.270 nan 0.000 0.443 59 Y N 2.734 123.098 120.300 0.107 0.000 2.331 59 Y HA 0.297 4.862 4.550 0.026 0.000 0.338 59 Y C -0.207 175.736 175.900 0.070 0.000 0.976 59 Y CA -0.863 57.302 58.100 0.107 0.000 1.137 59 Y CB 1.208 39.717 38.460 0.082 0.000 1.172 59 Y HN 0.593 nan 8.280 nan 0.000 0.478 60 D N 1.863 122.375 120.400 0.187 0.000 2.294 60 D HA 0.108 4.761 4.640 0.023 0.000 0.250 60 D C 0.108 176.477 176.300 0.115 0.000 1.058 60 D CA -0.386 53.687 54.000 0.122 0.000 0.950 60 D CB 1.186 42.035 40.800 0.080 0.000 1.158 60 D HN 0.617 nan 8.370 nan 0.000 0.453 61 Q N -0.128 119.720 119.800 0.081 0.000 2.457 61 Q HA -0.184 4.170 4.340 0.023 0.000 0.283 61 Q C -0.772 175.265 176.000 0.061 0.000 1.234 61 Q CA 0.217 56.057 55.803 0.062 0.000 0.877 61 Q CB -0.568 28.201 28.738 0.053 0.000 1.250 61 Q HN 0.324 nan 8.270 nan 0.000 0.481 62 I N 1.772 122.381 120.570 0.064 0.000 2.416 62 I HA 0.252 4.435 4.170 0.023 0.000 0.288 62 I C -1.890 174.240 176.117 0.020 0.000 1.051 62 I CA -2.252 59.070 61.300 0.037 0.000 1.375 62 I CB 0.336 38.349 38.000 0.021 0.000 1.407 62 I HN 0.042 nan 8.210 nan 0.000 0.516 63 P HA 0.413 nan 4.420 nan 0.000 0.275 63 P C -0.462 176.838 177.300 -0.000 0.000 1.227 63 P CA -0.192 62.913 63.100 0.008 0.000 0.781 63 P CB 1.239 32.943 31.700 0.007 0.000 0.906 64 I N 0.405 120.978 120.570 0.006 0.000 2.827 64 I HA 0.397 4.581 4.170 0.023 0.000 0.298 64 I C -1.275 174.850 176.117 0.014 0.000 1.235 64 I CA -1.028 60.273 61.300 0.003 0.000 1.021 64 I CB 2.449 40.449 38.000 -0.001 0.000 1.259 64 I HN 0.247 nan 8.210 nan 0.000 0.427 65 E N 7.523 127.731 120.200 0.014 0.000 2.158 65 E HA 0.544 4.908 4.350 0.023 0.000 0.271 65 E C -1.611 175.010 176.600 0.035 0.000 0.911 65 E CA -0.691 55.725 56.400 0.026 0.000 0.767 65 E CB 1.556 31.265 29.700 0.015 0.000 1.120 65 E HN 0.584 nan 8.360 nan 0.000 0.405 66 I N 4.735 125.342 120.570 0.063 0.000 2.495 66 I HA 0.207 4.391 4.170 0.023 0.000 0.277 66 I C -0.401 175.775 176.117 0.098 0.000 1.045 66 I CA -0.920 60.415 61.300 0.058 0.000 1.135 66 I CB 1.270 39.294 38.000 0.040 0.000 1.241 66 I HN 0.726 nan 8.210 nan 0.000 0.469 67 C N 5.265 124.613 119.300 0.079 0.000 4.300 67 C HA -0.163 4.310 4.460 0.023 0.000 0.304 67 C C 1.692 176.796 174.990 0.190 0.000 1.367 67 C CA 0.860 59.941 59.018 0.105 0.000 2.032 67 C CB -2.133 25.657 27.740 0.082 0.000 1.285 67 C HN 1.297 nan 8.230 nan 0.000 0.737 68 G N -0.399 108.465 108.800 0.106 0.000 2.184 68 G HA2 -0.263 3.711 3.960 0.023 0.000 0.264 68 G HA3 -0.263 3.711 3.960 0.023 0.000 0.264 68 G C -0.270 174.601 174.900 -0.048 0.000 0.975 68 G CA 0.893 46.009 45.100 0.026 0.000 0.642 68 G HN 0.968 nan 8.290 nan 0.000 0.536 69 H N 0.822 119.893 119.070 0.001 0.000 2.467 69 H HA 0.657 5.227 4.556 0.023 0.000 0.326 69 H C 0.607 175.936 175.328 0.002 0.000 1.094 69 H CA 0.545 56.594 56.048 0.002 0.000 1.253 69 H CB 1.208 30.972 29.762 0.003 0.000 1.439 69 H HN 0.579 nan 8.280 nan 0.000 0.479 70 K N 1.727 122.170 120.400 0.073 0.000 2.258 70 K HA 0.749 5.083 4.320 0.023 0.000 0.284 70 K C -0.250 176.383 176.600 0.055 0.000 1.051 70 K CA -0.168 56.146 56.287 0.045 0.000 0.923 70 K CB 0.564 33.073 32.500 0.014 0.000 1.046 70 K HN 0.798 nan 8.250 nan 0.000 0.474 71 A N 1.629 124.474 122.820 0.042 0.000 2.423 71 A HA 0.925 5.259 4.320 0.023 0.000 0.304 71 A C -0.882 176.718 177.584 0.026 0.000 1.104 71 A CA -0.745 51.313 52.037 0.035 0.000 0.757 71 A CB 1.032 20.052 19.000 0.033 0.000 1.313 71 A HN 0.761 nan 8.150 nan 0.000 0.423 72 I N 0.974 121.560 120.570 0.026 0.000 2.563 72 I HA 0.610 4.794 4.170 0.023 0.000 0.285 72 I C 0.235 176.370 176.117 0.030 0.000 1.123 72 I CA -0.180 61.136 61.300 0.026 0.000 1.059 72 I CB 2.016 40.031 38.000 0.025 0.000 1.229 72 I HN 0.939 nan 8.210 nan 0.000 0.442 73 G N 2.933 111.755 108.800 0.035 0.000 2.548 73 G HA2 0.424 4.398 3.960 0.023 0.000 0.301 73 G HA3 0.424 4.398 3.960 0.023 0.000 0.301 73 G C -1.199 173.734 174.900 0.054 0.000 1.349 73 G CA -0.486 44.638 45.100 0.040 0.000 0.792 73 G HN 0.264 nan 8.290 nan 0.000 0.481 74 T N 0.257 114.845 114.554 0.057 0.000 2.888 74 T HA 0.454 4.817 4.350 0.023 0.000 0.301 74 T C -0.133 174.613 174.700 0.077 0.000 1.001 74 T CA 0.269 62.415 62.100 0.076 0.000 1.147 74 T CB 0.959 69.867 68.868 0.066 0.000 0.931 74 T HN 0.483 nan 8.240 nan 0.000 0.541 75 V N 5.285 125.267 119.914 0.114 0.000 2.588 75 V HA 0.477 4.611 4.120 0.023 0.000 0.304 75 V C -0.338 175.849 176.094 0.155 0.000 1.042 75 V CA -0.863 61.497 62.300 0.100 0.000 0.877 75 V CB 1.812 33.672 31.823 0.062 0.000 0.996 75 V HN 0.691 nan 8.190 nan 0.000 0.425 76 L N 4.874 126.156 121.223 0.097 0.000 2.329 76 L HA 0.731 5.085 4.340 0.023 0.000 0.279 76 L C -0.765 176.145 176.870 0.066 0.000 1.014 76 L CA -0.873 54.021 54.840 0.090 0.000 0.814 76 L CB 2.017 44.103 42.059 0.045 0.000 1.257 76 L HN 0.322 nan 8.230 nan 0.000 0.424 77 V N 1.913 121.866 119.914 0.064 0.000 2.448 77 V HA 0.937 5.071 4.120 0.023 0.000 0.295 77 V C 0.317 176.384 176.094 -0.047 0.000 1.025 77 V CA -0.197 62.110 62.300 0.013 0.000 0.859 77 V CB 1.314 33.165 31.823 0.048 0.000 0.988 77 V HN 1.003 nan 8.190 nan 0.000 0.431 78 G N 5.031 113.805 108.800 -0.043 0.000 2.428 78 G HA2 0.445 4.419 3.960 0.023 0.000 0.304 78 G HA3 0.445 4.419 3.960 0.023 0.000 0.304 78 G C -3.060 171.819 174.900 -0.035 0.000 1.303 78 G CA -0.515 44.555 45.100 -0.049 0.000 0.825 78 G HN 0.380 nan 8.290 nan 0.000 0.484 79 P HA 0.156 nan 4.420 nan 0.000 0.238 79 P C 0.346 177.634 177.300 -0.020 0.000 1.714 79 P CA 0.353 63.440 63.100 -0.022 0.000 0.908 79 P CB -0.371 31.320 31.700 -0.016 0.000 1.893 80 T N 1.961 116.502 114.554 -0.023 0.000 2.907 80 T HA 0.202 4.565 4.350 0.023 0.000 0.298 80 T C -0.845 173.842 174.700 -0.021 0.000 1.017 80 T CA -1.697 60.389 62.100 -0.024 0.000 1.118 80 T CB 0.492 69.345 68.868 -0.025 0.000 0.948 80 T HN 0.073 nan 8.240 nan 0.000 0.531 81 P HA 0.036 nan 4.420 nan 0.000 0.220 81 P C -0.069 177.220 177.300 -0.018 0.000 1.148 81 P CA 0.616 63.705 63.100 -0.019 0.000 0.803 81 P CB 0.166 31.854 31.700 -0.019 0.000 0.782 82 V N 0.040 119.943 119.914 -0.020 0.000 2.971 82 V HA 0.229 4.362 4.120 0.023 0.000 0.309 82 V C -0.264 175.818 176.094 -0.019 0.000 1.130 82 V CA -1.101 61.188 62.300 -0.018 0.000 0.964 82 V CB 2.121 33.933 31.823 -0.018 0.000 1.029 82 V HN -0.095 nan 8.190 nan 0.000 0.427 83 N N 2.834 121.523 118.700 -0.018 0.000 2.483 83 N HA 0.413 5.166 4.740 0.023 0.000 0.264 83 N C -0.834 174.666 175.510 -0.017 0.000 1.197 83 N CA 0.310 53.349 53.050 -0.018 0.000 0.927 83 N CB 1.150 39.627 38.487 -0.017 0.000 1.065 83 N HN 0.534 nan 8.380 nan 0.000 0.461 84 I N 3.182 123.742 120.570 -0.017 0.000 2.447 84 I HA 0.249 4.433 4.170 0.023 0.000 0.287 84 I C -0.406 175.703 176.117 -0.013 0.000 1.023 84 I CA -0.653 60.637 61.300 -0.017 0.000 1.083 84 I CB 1.725 39.712 38.000 -0.021 0.000 1.245 84 I HN 0.197 nan 8.210 nan 0.000 0.434 85 I N 5.894 126.456 120.570 -0.013 0.000 2.297 85 I HA 0.352 4.536 4.170 0.023 0.000 0.291 85 I C 0.902 177.012 176.117 -0.012 0.000 1.033 85 I CA 0.025 61.319 61.300 -0.010 0.000 1.253 85 I CB 0.355 38.349 38.000 -0.010 0.000 1.396 85 I HN 0.580 nan 8.210 nan 0.000 0.476 86 G N 5.686 114.481 108.800 -0.008 0.000 2.537 86 G HA2 0.362 4.336 3.960 0.023 0.000 0.297 86 G HA3 0.362 4.336 3.960 0.023 0.000 0.297 86 G C 0.880 175.776 174.900 -0.006 0.000 1.310 86 G CA -0.530 44.565 45.100 -0.009 0.000 1.027 86 G HN 0.571 nan 8.290 nan 0.000 0.505 87 R N 0.108 120.605 120.500 -0.006 0.000 2.120 87 R HA -0.133 4.221 4.340 0.023 0.000 0.234 87 R C 2.492 178.793 176.300 0.002 0.000 1.123 87 R CA 1.355 57.453 56.100 -0.003 0.000 0.975 87 R CB -0.202 30.097 30.300 -0.003 0.000 0.866 87 R HN 0.722 nan 8.270 nan 0.000 0.446 88 N N 1.504 120.207 118.700 0.006 0.000 2.137 88 N HA -0.223 4.531 4.740 0.023 0.000 0.190 88 N C 1.512 177.029 175.510 0.012 0.000 1.017 88 N CA 1.676 54.732 53.050 0.011 0.000 0.859 88 N CB -0.334 38.163 38.487 0.016 0.000 1.002 88 N HN 0.307 nan 8.380 nan 0.000 0.428 89 L N -0.315 120.913 121.223 0.009 0.000 2.408 89 L HA 0.203 4.557 4.340 0.023 0.000 0.215 89 L C 2.447 179.318 176.870 0.003 0.000 1.081 89 L CA 0.019 54.865 54.840 0.010 0.000 0.840 89 L CB -0.149 41.916 42.059 0.011 0.000 1.002 89 L HN 0.010 nan 8.230 nan 0.000 0.468 90 L N 0.122 121.342 121.223 -0.005 0.000 2.141 90 L HA -0.142 4.212 4.340 0.023 0.000 0.209 90 L C 2.779 179.640 176.870 -0.014 0.000 1.094 90 L CA 1.704 56.534 54.840 -0.016 0.000 0.763 90 L CB -0.814 41.234 42.059 -0.018 0.000 0.908 90 L HN 0.426 nan 8.230 nan 0.000 0.437 91 T N -3.739 110.812 114.554 -0.004 0.000 2.867 91 T HA -0.191 4.173 4.350 0.023 0.000 0.268 91 T C 1.752 176.455 174.700 0.005 0.000 1.057 91 T CA 0.826 62.926 62.100 -0.000 0.000 1.136 91 T CB -0.164 68.706 68.868 0.004 0.000 0.874 91 T HN 0.366 nan 8.240 nan 0.000 0.466 92 Q N 0.811 120.617 119.800 0.010 0.000 2.172 92 Q HA 0.133 4.486 4.340 0.023 0.000 0.200 92 Q C 2.325 178.345 176.000 0.032 0.000 0.964 92 Q CA 1.253 57.069 55.803 0.022 0.000 0.855 92 Q CB -0.309 28.444 28.738 0.025 0.000 0.918 92 Q HN 0.845 nan 8.270 nan 0.000 0.444 93 I N -4.059 116.521 120.570 0.017 0.000 3.793 93 I HA 0.352 4.536 4.170 0.023 0.000 0.315 93 I C 0.801 176.897 176.117 -0.034 0.000 1.275 93 I CA 0.519 61.827 61.300 0.013 0.000 1.214 93 I CB 0.088 38.058 38.000 -0.050 0.000 1.018 93 I HN 0.115 nan 8.210 nan 0.000 0.439 94 G N 1.296 110.085 108.800 -0.017 0.000 2.182 94 G HA2 -0.267 3.707 3.960 0.023 0.000 0.248 94 G HA3 -0.267 3.707 3.960 0.023 0.000 0.248 94 G C 0.134 175.011 174.900 -0.040 0.000 1.042 94 G CA -0.020 45.070 45.100 -0.017 0.000 0.775 94 G HN 0.522 nan 8.290 nan 0.000 0.501 95 C N 1.681 120.953 119.300 -0.047 0.000 2.632 95 C HA 0.744 5.217 4.460 0.023 0.000 0.415 95 C C 1.267 176.243 174.990 -0.023 0.000 1.332 95 C CA 0.867 59.857 59.018 -0.047 0.000 1.874 95 C CB -0.450 27.262 27.740 -0.048 0.000 2.596 95 C HN 1.023 nan 8.230 nan 0.000 0.590 96 T N 3.992 118.536 114.554 -0.017 0.000 2.906 96 T HA 0.610 4.974 4.350 0.023 0.000 0.295 96 T C -0.861 173.845 174.700 0.010 0.000 1.075 96 T CA -0.816 61.282 62.100 -0.003 0.000 1.005 96 T CB 0.930 69.795 68.868 -0.004 0.000 1.136 96 T HN 0.513 nan 8.240 nan 0.000 0.498 97 L N 2.329 123.570 121.223 0.030 0.000 2.289 97 L HA 0.536 4.890 4.340 0.023 0.000 0.285 97 L C -0.096 176.831 176.870 0.095 0.000 1.049 97 L CA -0.822 54.061 54.840 0.070 0.000 0.804 97 L CB 0.842 42.960 42.059 0.098 0.000 1.195 97 L HN 0.673 nan 8.230 nan 0.000 0.428 98 N N 4.318 123.097 118.700 0.131 0.000 2.310 98 N HA 0.653 5.407 4.740 0.023 0.000 0.292 98 N C -1.111 174.546 175.510 0.244 0.000 1.049 98 N CA -0.291 52.818 53.050 0.100 0.000 0.849 98 N CB 2.777 41.287 38.487 0.039 0.000 1.532 98 N HN 0.423 nan 8.380 nan 0.000 0.479 99 F N 0.000 119.938 119.950 -0.020 0.000 2.286 99 F HA 0.000 4.541 4.527 0.023 0.000 0.279 99 F CA 0.000 57.989 58.000 -0.019 0.000 1.383 99 F CB 0.000 38.981 39.000 -0.032 0.000 1.145 99 F HN 0.000 nan 8.300 nan 0.000 0.574