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 3i8f_1_Z DATA FIRST_RESID 2 DATA SEQUENCE SKVCEISGKR PIVANSIQRR GKAKREGGVG KKTTGISKRR QYPNLQKVRV DATA SEQUENCE RVAGQEITFR VAASHIPKVY ELVERAKGLK LEGLSPKEIK KELLKLL 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.617 174.600 0.029 0.000 1.055 2 S CA 0.000 58.208 58.200 0.014 0.000 1.107 2 S CB 0.000 63.209 63.200 0.014 0.000 0.593 3 K N -0.003 120.413 120.400 0.027 0.000 3.192 3 K HA -0.146 4.174 4.320 0.000 0.000 0.278 3 K C -0.552 176.085 176.600 0.061 0.000 1.164 3 K CA 1.129 57.445 56.287 0.048 0.000 0.816 3 K CB -2.259 30.294 32.500 0.090 0.000 1.256 3 K HN 1.206 nan 8.250 nan 0.000 0.497 4 V N -2.696 117.244 119.914 0.042 0.000 2.962 4 V HA 0.646 4.766 4.120 0.000 0.000 0.313 4 V C 0.108 176.225 176.094 0.038 0.000 1.099 4 V CA -0.747 61.577 62.300 0.039 0.000 0.971 4 V CB 2.132 33.975 31.823 0.033 0.000 1.028 4 V HN 0.291 nan 8.190 nan 0.000 0.430 5 C N 3.824 123.145 119.300 0.036 0.000 2.585 5 C HA 0.380 4.840 4.460 0.000 0.000 0.406 5 C C 1.640 176.674 174.990 0.073 0.000 1.312 5 C CA 0.298 59.346 59.018 0.049 0.000 1.924 5 C CB -0.353 27.401 27.740 0.023 0.000 2.578 5 C HN 1.084 nan 8.230 nan 0.000 0.580 6 E N 3.133 123.395 120.200 0.103 0.000 2.347 6 E HA -0.081 4.269 4.350 0.000 0.000 0.196 6 E C 1.248 177.929 176.600 0.135 0.000 1.008 6 E CA 1.082 57.552 56.400 0.117 0.000 0.852 6 E CB 0.249 30.046 29.700 0.163 0.000 0.783 6 E HN 0.798 nan 8.360 nan 0.000 0.505 7 I N -0.177 120.481 120.570 0.148 0.000 3.194 7 I HA -0.103 4.067 4.170 0.000 0.000 0.271 7 I C 2.360 178.585 176.117 0.181 0.000 1.150 7 I CA 0.555 61.946 61.300 0.151 0.000 1.440 7 I CB 0.144 38.236 38.000 0.152 0.000 1.276 7 I HN 0.037 nan 8.210 nan 0.000 0.457 8 S N 0.433 116.274 115.700 0.234 0.000 2.439 8 S HA 0.158 4.628 4.470 0.000 0.000 0.224 8 S C 1.811 176.466 174.600 0.092 0.000 1.029 8 S CA 0.728 59.053 58.200 0.208 0.000 0.946 8 S CB 0.377 63.587 63.200 0.016 0.000 0.797 8 S HN 0.566 nan 8.310 nan 0.000 0.504 9 G N 1.374 110.212 108.800 0.064 0.000 2.176 9 G HA2 -0.268 3.692 3.960 0.000 0.000 0.253 9 G HA3 -0.268 3.692 3.960 0.000 0.000 0.253 9 G C -0.043 174.872 174.900 0.024 0.000 0.979 9 G CA 0.152 45.278 45.100 0.043 0.000 0.641 9 G HN 0.592 nan 8.290 nan 0.000 0.530 10 K N 1.091 121.494 120.400 0.006 0.000 2.511 10 K HA 0.275 4.595 4.320 0.000 0.000 0.280 10 K C 1.077 177.681 176.600 0.007 0.000 1.008 10 K CA 0.757 57.038 56.287 -0.011 0.000 1.050 10 K CB 0.225 32.694 32.500 -0.051 0.000 0.889 10 K HN 0.742 nan 8.250 nan 0.000 0.484 11 R N 2.348 122.852 120.500 0.007 0.000 2.905 11 R HA 0.514 4.854 4.340 0.000 0.000 0.260 11 R C -2.973 173.332 176.300 0.008 0.000 1.086 11 R CA -2.375 53.737 56.100 0.020 0.000 0.978 11 R CB 0.233 30.544 30.300 0.019 0.000 1.215 11 R HN 0.198 nan 8.270 nan 0.000 0.480 12 P HA 0.074 nan 4.420 nan 0.000 0.265 12 P C -0.529 176.718 177.300 -0.088 0.000 1.193 12 P CA -0.014 63.052 63.100 -0.057 0.000 0.765 12 P CB 0.405 32.087 31.700 -0.031 0.000 0.823 13 I N -0.522 119.970 120.570 -0.131 0.000 2.797 13 I HA 0.628 4.798 4.170 0.000 0.000 0.307 13 I C -0.913 175.126 176.117 -0.130 0.000 1.033 13 I CA -1.366 59.874 61.300 -0.100 0.000 1.071 13 I CB 2.150 40.105 38.000 -0.074 0.000 1.255 13 I HN -0.098 nan 8.210 nan 0.000 0.445 14 V N 3.692 123.551 119.914 -0.090 0.000 2.394 14 V HA 0.781 4.901 4.120 0.000 0.000 0.282 14 V C 0.437 176.490 176.094 -0.068 0.000 1.031 14 V CA -0.115 62.133 62.300 -0.087 0.000 0.881 14 V CB 0.976 32.763 31.823 -0.060 0.000 0.982 14 V HN 0.972 nan 8.190 nan 0.000 0.451 15 A N 4.868 127.646 122.820 -0.071 0.000 2.430 15 A HA 0.778 5.098 4.320 0.000 0.000 0.300 15 A C -0.595 176.965 177.584 -0.040 0.000 1.124 15 A CA -0.875 51.132 52.037 -0.051 0.000 0.766 15 A CB 1.388 20.356 19.000 -0.053 0.000 1.328 15 A HN 0.664 nan 8.150 nan 0.000 0.424 16 N N 0.594 119.277 118.700 -0.029 0.000 2.487 16 N HA 0.386 5.126 4.740 0.000 0.000 0.292 16 N C -0.684 174.815 175.510 -0.018 0.000 1.108 16 N CA -0.019 53.018 53.050 -0.022 0.000 0.956 16 N CB 1.750 40.227 38.487 -0.017 0.000 1.176 16 N HN 0.520 nan 8.380 nan 0.000 0.484 17 S N 2.754 118.445 115.700 -0.015 0.000 2.567 17 S HA 0.403 4.873 4.470 0.000 0.000 0.262 17 S C -0.065 174.531 174.600 -0.007 0.000 1.237 17 S CA -0.788 57.406 58.200 -0.010 0.000 1.093 17 S CB -0.804 62.391 63.200 -0.008 0.000 1.095 17 S HN 0.359 nan 8.310 nan 0.000 0.489 18 I N 3.764 124.330 120.570 -0.007 0.000 2.441 18 I HA 0.282 4.452 4.170 0.000 0.000 0.287 18 I C 0.139 176.254 176.117 -0.003 0.000 1.049 18 I CA -0.539 60.758 61.300 -0.005 0.000 1.381 18 I CB 0.910 38.907 38.000 -0.005 0.000 1.409 18 I HN 0.385 nan 8.210 nan 0.000 0.523 19 Q N 6.975 126.773 119.800 -0.002 0.000 2.509 19 Q HA 0.388 4.728 4.340 0.000 0.000 0.236 19 Q C -0.586 175.413 176.000 -0.001 0.000 1.073 19 Q CA -0.285 55.517 55.803 -0.001 0.000 0.867 19 Q CB 1.006 29.744 28.738 -0.001 0.000 1.181 19 Q HN 0.542 nan 8.270 nan 0.000 0.526 20 R N 1.017 121.517 120.500 -0.001 0.000 2.459 20 R HA 0.566 4.906 4.340 0.000 0.000 0.281 20 R C 0.083 176.383 176.300 -0.000 0.000 1.050 20 R CA -0.317 55.782 56.100 -0.001 0.000 1.055 20 R CB 1.399 31.698 30.300 -0.001 0.000 1.045 20 R HN 0.223 nan 8.270 nan 0.000 0.495 21 R N 0.378 120.878 120.500 -0.000 0.000 2.564 21 R HA 0.531 4.871 4.340 0.000 0.000 0.284 21 R C -0.880 175.420 176.300 -0.000 0.000 1.031 21 R CA -0.284 55.816 56.100 -0.000 0.000 0.904 21 R CB 2.386 32.686 30.300 -0.000 0.000 1.199 21 R HN 0.917 nan 8.270 nan 0.000 0.443 22 G N 2.035 110.835 108.800 -0.000 0.000 2.343 22 G HA2 -0.099 3.861 3.960 0.000 0.000 0.465 22 G HA3 -0.099 3.861 3.960 0.000 0.000 0.465 22 G C -1.728 173.172 174.900 0.000 0.000 1.282 22 G CA -0.970 44.130 45.100 -0.000 0.000 0.996 22 G HN 0.429 nan 8.290 nan 0.000 0.521 23 K N 0.214 120.614 120.400 -0.000 0.000 2.159 23 K HA 0.719 5.039 4.320 0.000 0.000 0.266 23 K C 0.841 177.441 176.600 -0.000 0.000 0.975 23 K CA 0.070 56.357 56.287 0.000 0.000 0.865 23 K CB 1.335 33.835 32.500 0.000 0.000 1.087 23 K HN 1.197 nan 8.250 nan 0.000 0.446 24 A N 2.922 125.742 122.820 -0.000 0.000 2.409 24 A HA 0.020 4.340 4.320 0.000 0.000 0.246 24 A C 0.949 178.533 177.584 -0.000 0.000 1.099 24 A CA 0.170 52.206 52.037 -0.000 0.000 0.789 24 A CB 0.357 19.357 19.000 -0.000 0.000 1.053 24 A HN 0.932 nan 8.150 nan 0.000 0.503 25 K N 0.212 120.612 120.400 -0.000 0.000 2.186 25 K HA -0.094 4.226 4.320 0.000 0.000 0.202 25 K C 2.160 178.760 176.600 -0.000 0.000 1.052 25 K CA 1.128 57.414 56.287 -0.000 0.000 0.965 25 K CB -0.143 32.357 32.500 -0.000 0.000 0.746 25 K HN 0.821 nan 8.250 nan 0.000 0.457 26 R N 0.590 121.090 120.500 -0.000 0.000 2.139 26 R HA -0.131 4.209 4.340 0.000 0.000 0.243 26 R C 0.514 176.814 176.300 0.000 0.000 1.145 26 R CA 1.205 57.305 56.100 -0.000 0.000 0.976 26 R CB -0.126 30.174 30.300 -0.000 0.000 0.866 26 R HN 0.192 nan 8.270 nan 0.000 0.449 27 E N -0.318 119.882 120.200 0.000 0.000 3.341 27 E HA 0.275 4.625 4.350 0.000 0.000 0.310 27 E C 1.456 178.056 176.600 0.000 0.000 0.616 27 E CA -0.435 55.965 56.400 0.000 0.000 2.067 27 E CB -0.225 29.475 29.700 0.000 0.000 2.001 27 E HN 0.148 nan 8.360 nan 0.000 0.503 28 G N -0.052 108.748 108.800 0.000 0.000 2.908 28 G HA2 -0.042 3.918 3.960 0.000 0.000 0.218 28 G HA3 -0.042 3.918 3.960 0.000 0.000 0.218 28 G C 0.540 175.440 174.900 0.000 0.000 1.311 28 G CA 1.180 46.280 45.100 0.000 0.000 0.787 28 G HN 0.606 nan 8.290 nan 0.000 0.700 29 G N -3.414 105.386 108.800 0.000 0.000 2.428 29 G HA2 0.550 4.510 3.960 0.000 0.000 0.304 29 G HA3 0.550 4.510 3.960 0.000 0.000 0.304 29 G C -0.198 174.702 174.900 -0.000 0.000 1.303 29 G CA 0.584 45.684 45.100 -0.000 0.000 0.825 29 G HN 2.029 nan 8.290 nan 0.000 0.484 30 V N -2.158 117.756 119.914 -0.000 0.000 4.079 30 V HA 0.183 4.303 4.120 0.000 0.000 0.492 30 V C 1.083 177.177 176.094 -0.000 0.000 0.683 30 V CA 0.605 62.905 62.300 -0.000 0.000 1.948 30 V CB -1.561 30.262 31.823 -0.000 0.000 2.331 30 V HN 2.624 nan 8.190 nan 0.000 0.505 31 G N 4.942 113.741 108.800 -0.000 0.000 3.077 31 G HA2 0.152 4.112 3.960 0.000 0.000 0.259 31 G HA3 0.152 4.112 3.960 0.000 0.000 0.259 31 G C 0.295 175.194 174.900 -0.001 0.000 1.268 31 G CA 0.216 45.315 45.100 -0.001 0.000 0.944 31 G HN 1.175 nan 8.290 nan 0.000 0.632 32 K N 0.243 120.643 120.400 -0.001 0.000 2.098 32 K HA 0.384 4.704 4.320 0.000 0.000 0.261 32 K C -0.084 176.515 176.600 -0.001 0.000 0.987 32 K CA -0.558 55.729 56.287 -0.001 0.000 0.916 32 K CB 1.472 33.971 32.500 -0.001 0.000 1.039 32 K HN 0.292 nan 8.250 nan 0.000 0.455 33 K N 0.965 121.364 120.400 -0.001 0.000 2.267 33 K HA 0.395 4.715 4.320 0.000 0.000 0.246 33 K C -0.370 176.229 176.600 -0.001 0.000 0.954 33 K CA -0.687 55.600 56.287 -0.001 0.000 0.824 33 K CB 1.871 34.371 32.500 -0.001 0.000 1.167 33 K HN 0.398 nan 8.250 nan 0.000 0.431 34 T N 1.501 116.054 114.554 -0.001 0.000 2.779 34 T HA 0.419 4.769 4.350 0.000 0.000 0.280 34 T C -0.330 174.369 174.700 -0.001 0.000 0.987 34 T CA -0.417 61.682 62.100 -0.002 0.000 0.966 34 T CB 0.962 69.828 68.868 -0.002 0.000 0.933 34 T HN 0.701 nan 8.240 nan 0.000 0.442 35 T N -0.064 114.489 114.554 -0.001 0.000 2.930 35 T HA 0.622 4.972 4.350 0.000 0.000 0.290 35 T C 1.026 175.725 174.700 -0.001 0.000 1.052 35 T CA -0.072 62.027 62.100 -0.001 0.000 1.017 35 T CB 1.357 70.224 68.868 -0.000 0.000 1.137 35 T HN 0.852 nan 8.240 nan 0.000 0.511 36 G N 1.707 110.507 108.800 -0.001 0.000 2.447 36 G HA2 -0.211 3.749 3.960 0.000 0.000 0.293 36 G HA3 -0.211 3.749 3.960 0.000 0.000 0.293 36 G C 0.292 175.191 174.900 -0.002 0.000 0.894 36 G CA 0.347 45.446 45.100 -0.001 0.000 1.066 36 G HN 0.972 nan 8.290 nan 0.000 0.503 37 I N 0.914 121.482 120.570 -0.003 0.000 2.741 37 I HA 0.134 4.304 4.170 0.000 0.000 0.288 37 I C 0.928 177.042 176.117 -0.005 0.000 1.192 37 I CA 1.046 62.343 61.300 -0.005 0.000 1.426 37 I CB 0.270 38.267 38.000 -0.005 0.000 1.367 37 I HN 0.441 nan 8.210 nan 0.000 0.563 38 S N 5.747 121.443 115.700 -0.007 0.000 2.579 38 S HA 0.549 5.019 4.470 0.000 0.000 0.272 38 S C -0.870 173.724 174.600 -0.012 0.000 1.141 38 S CA -1.303 56.892 58.200 -0.007 0.000 0.843 38 S CB 2.101 65.299 63.200 -0.004 0.000 1.122 38 S HN 0.419 nan 8.310 nan 0.000 0.468 39 K N 0.784 121.176 120.400 -0.013 0.000 2.118 39 K HA 0.664 4.984 4.320 0.000 0.000 0.267 39 K C -0.086 176.499 176.600 -0.024 0.000 0.991 39 K CA -0.684 55.590 56.287 -0.021 0.000 0.916 39 K CB 1.024 33.511 32.500 -0.021 0.000 1.041 39 K HN 0.819 nan 8.250 nan 0.000 0.455 40 R N 0.338 120.813 120.500 -0.041 0.000 2.752 40 R HA 0.467 4.807 4.340 0.000 0.000 0.271 40 R C -0.930 175.303 176.300 -0.110 0.000 1.026 40 R CA -1.247 54.821 56.100 -0.054 0.000 0.901 40 R CB 0.842 31.118 30.300 -0.040 0.000 1.243 40 R HN 0.291 nan 8.270 nan 0.000 0.463 41 R N 0.875 121.264 120.500 -0.185 0.000 2.596 41 R HA 0.333 4.673 4.340 0.000 0.000 0.267 41 R C -0.701 175.345 176.300 -0.423 0.000 1.026 41 R CA -0.830 55.042 56.100 -0.381 0.000 1.087 41 R CB 0.926 30.797 30.300 -0.715 0.000 1.132 41 R HN 0.663 nan 8.270 nan 0.000 0.531 42 Q N 1.490 121.025 119.800 -0.442 0.000 2.490 42 Q HA 0.291 4.631 4.340 0.000 0.000 0.255 42 Q C -1.233 174.595 176.000 -0.286 0.000 0.997 42 Q CA -0.342 55.299 55.803 -0.270 0.000 0.709 42 Q CB 1.330 29.990 28.738 -0.130 0.000 1.255 42 Q HN 0.444 nan 8.270 nan 0.000 0.486 43 Y N 2.165 122.461 120.300 -0.008 0.000 2.314 43 Y HA 0.330 4.880 4.550 0.000 0.000 0.334 43 Y C -1.509 174.383 175.900 -0.014 0.000 1.266 43 Y CA -1.562 56.532 58.100 -0.009 0.000 1.391 43 Y CB 0.035 38.491 38.460 -0.006 0.000 1.306 43 Y HN 0.429 nan 8.280 nan 0.000 0.558 44 P HA 0.083 nan 4.420 nan 0.000 0.279 44 P C -0.860 176.482 177.300 0.069 0.000 1.252 44 P CA -0.598 62.541 63.100 0.065 0.000 0.811 44 P CB 0.893 32.611 31.700 0.031 0.000 1.035 45 N N 1.657 120.377 118.700 0.033 0.000 2.971 45 N HA 0.099 4.839 4.740 0.000 0.000 0.294 45 N C -0.597 174.924 175.510 0.019 0.000 1.210 45 N CA -0.053 53.013 53.050 0.027 0.000 1.157 45 N CB -1.166 37.332 38.487 0.019 0.000 1.450 45 N HN 0.221 nan 8.380 nan 0.000 0.527 46 L N 1.952 123.188 121.223 0.021 0.000 2.416 46 L HA 0.243 4.583 4.340 0.000 0.000 0.272 46 L C 0.463 177.345 176.870 0.019 0.000 1.161 46 L CA 0.650 55.503 54.840 0.021 0.000 0.845 46 L CB 0.736 42.806 42.059 0.019 0.000 1.119 46 L HN 0.365 nan 8.230 nan 0.000 0.464 47 Q N 2.418 122.237 119.800 0.031 0.000 2.501 47 Q HA 0.445 4.785 4.340 0.000 0.000 0.288 47 Q C -1.021 175.008 176.000 0.049 0.000 1.051 47 Q CA -0.903 54.920 55.803 0.034 0.000 0.788 47 Q CB 2.148 30.909 28.738 0.038 0.000 1.469 47 Q HN 0.404 nan 8.270 nan 0.000 0.416 48 K N 0.613 121.042 120.400 0.048 0.000 2.172 48 K HA 0.574 4.894 4.320 0.000 0.000 0.276 48 K C -0.739 175.907 176.600 0.077 0.000 1.013 48 K CA -0.464 55.861 56.287 0.063 0.000 0.913 48 K CB 1.212 33.739 32.500 0.046 0.000 1.055 48 K HN 0.203 nan 8.250 nan 0.000 0.461 49 V N 4.228 124.204 119.914 0.103 0.000 2.380 49 V HA 0.288 4.408 4.120 0.000 0.000 0.286 49 V C -0.405 175.754 176.094 0.107 0.000 1.015 49 V CA -0.865 61.478 62.300 0.071 0.000 0.834 49 V CB 1.146 32.945 31.823 -0.039 0.000 1.009 49 V HN 0.679 nan 8.190 nan 0.000 0.428 50 R N 3.377 123.930 120.500 0.088 0.000 2.198 50 R HA 0.659 4.999 4.340 0.000 0.000 0.339 50 R C -0.968 175.377 176.300 0.076 0.000 1.020 50 R CA -0.383 55.773 56.100 0.093 0.000 0.864 50 R CB 1.750 32.093 30.300 0.072 0.000 1.105 50 R HN 0.505 nan 8.270 nan 0.000 0.463 51 V N 3.522 123.480 119.914 0.074 0.000 2.555 51 V HA 0.331 4.451 4.120 0.000 0.000 0.302 51 V C -0.011 176.126 176.094 0.071 0.000 1.038 51 V CA -0.993 61.330 62.300 0.038 0.000 0.887 51 V CB 1.892 33.664 31.823 -0.085 0.000 0.991 51 V HN 0.557 nan 8.190 nan 0.000 0.434 52 R N 3.317 123.859 120.500 0.070 0.000 2.216 52 R HA 0.618 4.958 4.340 0.000 0.000 0.332 52 R C -1.211 175.122 176.300 0.054 0.000 1.056 52 R CA 0.087 56.222 56.100 0.058 0.000 0.901 52 R CB 0.754 31.086 30.300 0.053 0.000 1.039 52 R HN 0.528 nan 8.270 nan 0.000 0.456 53 V N 4.498 124.442 119.914 0.051 0.000 2.709 53 V HA 0.704 4.824 4.120 0.000 0.000 0.308 53 V C 0.460 176.575 176.094 0.035 0.000 1.062 53 V CA 0.023 62.351 62.300 0.046 0.000 0.901 53 V CB 1.303 33.162 31.823 0.060 0.000 1.003 53 V HN 1.101 nan 8.190 nan 0.000 0.425 54 A N 4.038 126.875 122.820 0.030 0.000 5.391 54 A HA -0.204 4.116 4.320 0.000 0.000 0.315 54 A C 1.695 179.292 177.584 0.020 0.000 1.874 54 A CA 1.953 54.004 52.037 0.023 0.000 0.714 54 A CB -1.891 17.122 19.000 0.021 0.000 1.335 54 A HN 1.966 nan 8.150 nan 0.000 0.382 55 G N -0.579 108.231 108.800 0.016 0.000 2.605 55 G HA2 0.253 4.213 3.960 0.000 0.000 0.215 55 G HA3 0.253 4.213 3.960 0.000 0.000 0.215 55 G C 0.843 175.752 174.900 0.016 0.000 1.279 55 G CA 1.547 46.655 45.100 0.014 0.000 0.831 55 G HN 1.383 nan 8.290 nan 0.000 0.560 56 Q N 0.894 120.703 119.800 0.014 0.000 2.414 56 Q HA 0.283 4.623 4.340 0.000 0.000 0.206 56 Q C -0.161 175.852 176.000 0.021 0.000 1.058 56 Q CA -0.397 55.414 55.803 0.014 0.000 1.025 56 Q CB 0.629 29.371 28.738 0.006 0.000 1.196 56 Q HN 0.511 nan 8.270 nan 0.000 0.586 57 E N -0.278 119.934 120.200 0.020 0.000 2.371 57 E HA 0.492 4.842 4.350 0.000 0.000 0.257 57 E C -0.806 175.811 176.600 0.027 0.000 1.134 57 E CA -0.361 56.057 56.400 0.030 0.000 0.919 57 E CB 0.698 30.413 29.700 0.025 0.000 1.025 57 E HN 0.513 nan 8.360 nan 0.000 0.438 58 I N 1.041 121.641 120.570 0.050 0.000 2.913 58 I HA 0.263 4.433 4.170 0.000 0.000 0.302 58 I C -0.993 175.168 176.117 0.073 0.000 1.246 58 I CA -0.755 60.570 61.300 0.042 0.000 1.010 58 I CB 2.721 40.784 38.000 0.106 0.000 1.259 58 I HN 0.465 nan 8.210 nan 0.000 0.434 59 T N 3.790 118.310 114.554 -0.056 0.000 2.886 59 T HA 0.688 5.038 4.350 0.000 0.000 0.292 59 T C -1.042 173.544 174.700 -0.190 0.000 1.012 59 T CA -0.471 61.626 62.100 -0.005 0.000 0.982 59 T CB 1.352 70.201 68.868 -0.031 0.000 1.018 59 T HN 0.143 nan 8.240 nan 0.000 0.451 60 F N 1.045 120.970 119.950 -0.042 0.000 2.577 60 F HA 0.597 5.124 4.527 0.000 0.000 0.318 60 F C 0.613 176.400 175.800 -0.022 0.000 1.065 60 F CA -1.265 56.713 58.000 -0.036 0.000 0.929 60 F CB 1.875 40.842 39.000 -0.055 0.000 1.237 60 F HN 0.200 nan 8.300 nan 0.000 0.468 61 R N 2.038 122.633 120.500 0.158 0.000 2.335 61 R HA 0.589 4.929 4.340 0.000 0.000 0.302 61 R C -1.419 174.945 176.300 0.106 0.000 1.147 61 R CA -0.509 55.647 56.100 0.093 0.000 1.111 61 R CB 1.328 31.654 30.300 0.043 0.000 1.122 61 R HN 0.498 nan 8.270 nan 0.000 0.557 62 V N -1.049 118.926 119.914 0.102 0.000 2.960 62 V HA 0.835 4.955 4.120 0.000 0.000 0.315 62 V C 0.306 176.427 176.094 0.046 0.000 1.087 62 V CA -1.371 60.979 62.300 0.083 0.000 0.982 62 V CB 1.834 33.712 31.823 0.091 0.000 1.039 62 V HN 0.604 nan 8.190 nan 0.000 0.437 63 A N 1.923 124.750 122.820 0.011 0.000 2.425 63 A HA 0.683 5.003 4.320 0.000 0.000 0.249 63 A C 1.597 179.182 177.584 0.001 0.000 1.084 63 A CA 0.219 52.243 52.037 -0.022 0.000 0.781 63 A CB 0.500 19.438 19.000 -0.104 0.000 1.019 63 A HN 2.079 nan 8.150 nan 0.000 0.490 64 A N 2.108 124.935 122.820 0.013 0.000 1.986 64 A HA -0.157 4.163 4.320 0.000 0.000 0.220 64 A C 2.455 180.068 177.584 0.048 0.000 1.171 64 A CA 2.553 54.612 52.037 0.036 0.000 0.640 64 A CB -1.180 17.838 19.000 0.030 0.000 0.811 64 A HN 1.938 nan 8.150 nan 0.000 0.451 65 S N -0.894 114.810 115.700 0.005 0.000 2.441 65 S HA -0.267 4.203 4.470 0.000 0.000 0.242 65 S C 1.298 176.036 174.600 0.229 0.000 1.018 65 S CA 1.859 60.075 58.200 0.027 0.000 0.988 65 S CB -0.775 62.344 63.200 -0.135 0.000 0.778 65 S HN 0.804 nan 8.310 nan 0.000 0.498 66 H N -0.958 118.123 119.070 0.018 0.000 2.923 66 H HA 0.416 4.972 4.556 0.000 0.000 0.268 66 H C 1.284 176.614 175.328 0.004 0.000 1.148 66 H CA -0.012 56.041 56.048 0.009 0.000 1.146 66 H CB 0.285 30.049 29.762 0.003 0.000 1.607 66 H HN 0.314 nan 8.280 nan 0.000 0.566 67 I N 1.655 122.307 120.570 0.136 0.000 2.182 67 I HA -0.264 3.906 4.170 0.000 0.000 0.248 67 I C -0.803 175.391 176.117 0.128 0.000 1.073 67 I CA 1.511 62.874 61.300 0.105 0.000 1.335 67 I CB -1.134 36.950 38.000 0.141 0.000 1.031 67 I HN 0.225 nan 8.210 nan 0.000 0.420 68 P HA -0.214 nan 4.420 nan 0.000 0.214 68 P C 1.564 178.895 177.300 0.052 0.000 1.163 68 P CA 1.438 64.614 63.100 0.126 0.000 0.889 68 P CB -0.005 31.728 31.700 0.055 0.000 0.790 69 K N -0.370 120.006 120.400 -0.039 0.000 2.228 69 K HA -0.136 4.184 4.320 0.000 0.000 0.205 69 K C 1.724 178.221 176.600 -0.171 0.000 1.045 69 K CA 1.097 57.319 56.287 -0.107 0.000 0.931 69 K CB -1.155 31.248 32.500 -0.161 0.000 0.727 69 K HN -0.059 nan 8.250 nan 0.000 0.458 70 V N -0.339 119.419 119.914 -0.259 0.000 2.358 70 V HA -0.235 3.885 4.120 0.000 0.000 0.246 70 V C 1.624 177.378 176.094 -0.566 0.000 1.047 70 V CA 1.706 63.648 62.300 -0.596 0.000 1.035 70 V CB -0.562 30.771 31.823 -0.816 0.000 0.658 70 V HN 0.271 nan 8.190 nan 0.000 0.452 71 Y N 0.330 120.520 120.300 -0.182 0.000 2.395 71 Y HA -0.086 4.464 4.550 0.000 0.000 0.293 71 Y C 2.492 178.334 175.900 -0.096 0.000 1.123 71 Y CA 1.176 59.204 58.100 -0.121 0.000 1.227 71 Y CB -0.279 38.132 38.460 -0.081 0.000 1.012 71 Y HN 0.307 nan 8.280 nan 0.000 0.552 72 E N 1.255 121.470 120.200 0.025 0.000 2.033 72 E HA -0.210 4.140 4.350 0.000 0.000 0.199 72 E C 1.780 178.362 176.600 -0.030 0.000 1.011 72 E CA 1.839 58.236 56.400 -0.006 0.000 0.815 72 E CB -0.688 28.991 29.700 -0.036 0.000 0.755 72 E HN 0.483 nan 8.360 nan 0.000 0.451 73 L N -0.024 121.154 121.223 -0.075 0.000 2.191 73 L HA -0.108 4.232 4.340 0.000 0.000 0.212 73 L C 2.398 179.244 176.870 -0.040 0.000 1.103 73 L CA 0.688 55.492 54.840 -0.060 0.000 0.769 73 L CB -0.318 41.693 42.059 -0.081 0.000 0.908 73 L HN 0.106 nan 8.230 nan 0.000 0.438 74 V N -0.580 119.299 119.914 -0.058 0.000 2.913 74 V HA -0.202 3.918 4.120 0.000 0.000 0.260 74 V C 2.309 178.410 176.094 0.011 0.000 1.098 74 V CA 1.228 63.517 62.300 -0.020 0.000 1.121 74 V CB -0.369 31.442 31.823 -0.020 0.000 0.714 74 V HN 0.351 nan 8.190 nan 0.000 0.487 75 E N 0.595 120.803 120.200 0.012 0.000 2.204 75 E HA -0.098 4.252 4.350 0.000 0.000 0.194 75 E C 1.044 177.651 176.600 0.011 0.000 0.989 75 E CA 0.341 56.751 56.400 0.016 0.000 0.824 75 E CB 0.002 29.710 29.700 0.013 0.000 0.756 75 E HN 0.429 nan 8.360 nan 0.000 0.477 76 R N 0.681 121.186 120.500 0.007 0.000 2.343 76 R HA 0.317 4.657 4.340 0.000 0.000 0.326 76 R C -0.495 175.813 176.300 0.012 0.000 1.055 76 R CA 0.003 56.108 56.100 0.008 0.000 0.961 76 R CB 0.204 30.509 30.300 0.007 0.000 0.978 76 R HN -0.017 nan 8.270 nan 0.000 0.443 77 A N 3.783 126.610 122.820 0.011 0.000 2.287 77 A HA 0.546 4.866 4.320 0.000 0.000 0.317 77 A C -0.373 177.218 177.584 0.010 0.000 1.220 77 A CA -0.855 51.190 52.037 0.012 0.000 0.835 77 A CB 0.676 19.684 19.000 0.012 0.000 1.180 77 A HN 0.577 nan 8.150 nan 0.000 0.500 78 K N 1.417 121.824 120.400 0.011 0.000 3.335 78 K HA 0.488 4.808 4.320 0.000 0.000 0.179 78 K C 0.030 176.635 176.600 0.009 0.000 1.179 78 K CA -0.037 56.255 56.287 0.009 0.000 0.763 78 K CB -0.363 32.142 32.500 0.009 0.000 1.022 78 K HN 2.061 nan 8.250 nan 0.000 0.560 79 G N 1.946 110.751 108.800 0.009 0.000 2.415 79 G HA2 -0.090 3.870 3.960 0.000 0.000 0.283 79 G HA3 -0.090 3.870 3.960 0.000 0.000 0.283 79 G C -0.731 174.174 174.900 0.008 0.000 1.014 79 G CA 0.024 45.129 45.100 0.008 0.000 1.323 79 G HN 0.305 nan 8.290 nan 0.000 0.502 80 L N 1.979 123.208 121.223 0.010 0.000 2.446 80 L HA 0.600 4.940 4.340 0.000 0.000 0.268 80 L C 0.584 177.460 176.870 0.010 0.000 0.975 80 L CA -0.678 54.169 54.840 0.010 0.000 0.848 80 L CB 1.299 43.366 42.059 0.014 0.000 1.225 80 L HN 0.617 nan 8.230 nan 0.000 0.410 81 K N 2.798 123.202 120.400 0.007 0.000 2.614 81 K HA 0.144 4.464 4.320 0.000 0.000 0.190 81 K C 0.766 177.368 176.600 0.004 0.000 1.255 81 K CA -0.183 56.108 56.287 0.007 0.000 1.099 81 K CB 0.292 32.796 32.500 0.006 0.000 1.023 81 K HN 0.502 nan 8.250 nan 0.000 0.576 82 L N -0.137 121.088 121.223 0.003 0.000 1.871 82 L HA 0.142 4.482 4.340 0.000 0.000 0.229 82 L C 0.735 177.605 176.870 -0.001 0.000 1.092 82 L CA 0.798 55.638 54.840 0.001 0.000 0.815 82 L CB -0.737 41.322 42.059 -0.000 0.000 0.891 82 L HN 0.190 nan 8.230 nan 0.000 0.428 83 E N -0.532 119.666 120.200 -0.004 0.000 2.408 83 E HA 0.244 4.594 4.350 0.000 0.000 0.275 83 E C 0.744 177.338 176.600 -0.011 0.000 0.935 83 E CA -0.110 56.286 56.400 -0.006 0.000 0.775 83 E CB 1.689 31.384 29.700 -0.008 0.000 1.277 83 E HN 0.475 nan 8.360 nan 0.000 0.455 84 G N 2.904 111.697 108.800 -0.012 0.000 3.081 84 G HA2 -0.308 3.652 3.960 0.000 0.000 0.282 84 G HA3 -0.308 3.652 3.960 0.000 0.000 0.282 84 G C 0.922 175.806 174.900 -0.027 0.000 1.102 84 G CA 1.951 47.041 45.100 -0.018 0.000 0.851 84 G HN 0.622 nan 8.290 nan 0.000 0.691 85 L N -2.660 118.543 121.223 -0.033 0.000 2.313 85 L HA 0.847 5.187 4.340 0.000 0.000 0.283 85 L C 0.524 177.373 176.870 -0.035 0.000 1.013 85 L CA -0.442 54.369 54.840 -0.049 0.000 0.816 85 L CB 2.342 44.364 42.059 -0.062 0.000 1.236 85 L HN -0.048 nan 8.230 nan 0.000 0.419 86 S N 2.122 117.802 115.700 -0.032 0.000 2.539 86 S HA 0.240 4.710 4.470 0.000 0.000 0.226 86 S C -1.205 173.390 174.600 -0.008 0.000 1.054 86 S CA 0.078 58.273 58.200 -0.009 0.000 0.910 86 S CB -0.326 62.882 63.200 0.013 0.000 0.818 86 S HN 0.633 nan 8.310 nan 0.000 0.490 87 P HA -0.313 nan 4.420 nan 0.000 0.221 87 P C 1.369 178.667 177.300 -0.002 0.000 1.107 87 P CA 1.669 64.747 63.100 -0.036 0.000 0.986 87 P CB -0.073 31.524 31.700 -0.171 0.000 0.774 88 K N -0.709 119.677 120.400 -0.023 0.000 2.127 88 K HA -0.352 3.968 4.320 0.000 0.000 0.222 88 K C 2.099 178.704 176.600 0.008 0.000 1.034 88 K CA 2.667 58.949 56.287 -0.009 0.000 0.955 88 K CB -0.553 31.939 32.500 -0.013 0.000 0.786 88 K HN 0.159 nan 8.250 nan 0.000 0.465 89 E N -0.441 119.766 120.200 0.012 0.000 2.075 89 E HA -0.058 4.292 4.350 0.000 0.000 0.190 89 E C 2.063 178.682 176.600 0.033 0.000 0.969 89 E CA 0.539 56.950 56.400 0.018 0.000 0.815 89 E CB -0.020 29.688 29.700 0.014 0.000 0.776 89 E HN 0.305 nan 8.360 nan 0.000 0.457 90 I N 1.270 121.869 120.570 0.047 0.000 2.142 90 I HA -0.166 4.004 4.170 0.000 0.000 0.240 90 I C 1.251 177.424 176.117 0.093 0.000 1.078 90 I CA 1.077 62.420 61.300 0.072 0.000 1.343 90 I CB -0.510 37.556 38.000 0.110 0.000 1.046 90 I HN 0.012 nan 8.210 nan 0.000 0.405 91 K N 1.388 121.859 120.400 0.118 0.000 2.181 91 K HA -0.043 4.277 4.320 0.000 0.000 0.239 91 K C 0.985 177.628 176.600 0.072 0.000 1.073 91 K CA 0.137 56.505 56.287 0.135 0.000 0.839 91 K CB 0.305 32.866 32.500 0.101 0.000 1.116 91 K HN 0.124 nan 8.250 nan 0.000 0.518 92 K N -0.119 120.320 120.400 0.064 0.000 2.205 92 K HA -0.408 3.912 4.320 0.000 0.000 0.104 92 K C 0.893 177.512 176.600 0.031 0.000 1.271 92 K CA 1.884 58.195 56.287 0.040 0.000 0.588 92 K CB -0.909 31.608 32.500 0.029 0.000 0.492 92 K HN 0.870 nan 8.250 nan 0.000 1.025 93 E N -0.794 119.420 120.200 0.022 0.000 3.824 93 E HA -0.325 4.025 4.350 0.000 0.000 0.348 93 E C 1.630 178.239 176.600 0.015 0.000 1.411 93 E CA 2.722 59.133 56.400 0.017 0.000 1.798 93 E CB -1.288 28.423 29.700 0.018 0.000 1.612 93 E HN 0.564 nan 8.360 nan 0.000 0.300 94 L N 0.809 122.042 121.223 0.017 0.000 2.447 94 L HA -0.034 4.306 4.340 0.000 0.000 0.225 94 L C 1.571 178.445 176.870 0.005 0.000 1.148 94 L CA 0.343 55.190 54.840 0.010 0.000 0.808 94 L CB -0.207 41.859 42.059 0.011 0.000 0.928 94 L HN 0.129 nan 8.230 nan 0.000 0.448 95 L N 0.994 122.224 121.223 0.011 0.000 2.280 95 L HA 0.167 4.507 4.340 0.000 0.000 0.287 95 L C 0.927 177.802 176.870 0.008 0.000 1.023 95 L CA -0.290 54.554 54.840 0.006 0.000 0.819 95 L CB 0.844 42.914 42.059 0.017 0.000 1.212 95 L HN 0.227 nan 8.230 nan 0.000 0.420 96 K N 2.577 122.978 120.400 0.002 0.000 10.016 96 K HA -0.343 3.977 4.320 0.000 0.000 0.490 96 K C 0.533 177.137 176.600 0.007 0.000 0.480 96 K CA 1.523 57.812 56.287 0.004 0.000 1.713 96 K CB -1.372 31.133 32.500 0.007 0.000 0.812 96 K HN 0.464 nan 8.250 nan 0.000 1.161 97 L N 4.485 125.714 121.223 0.010 0.000 2.927 97 L HA -0.097 4.243 4.340 0.000 0.000 0.292 97 L C 0.662 177.537 176.870 0.008 0.000 1.088 97 L CA 1.232 56.078 54.840 0.010 0.000 0.969 97 L CB -0.881 41.185 42.059 0.012 0.000 1.399 97 L HN 0.339 nan 8.230 nan 0.000 0.458 98 L N 0.000 121.227 121.223 0.006 0.000 2.949 98 L HA 0.000 4.340 4.340 0.000 0.000 0.249 98 L CA 0.000 54.843 54.840 0.005 0.000 0.813 98 L CB 0.000 42.062 42.059 0.004 0.000 0.961 98 L HN 0.000 nan 8.230 nan 0.000 0.502