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 3fy6_1_C DATA FIRST_RESID 2 DATA SEQUENCE TEVNLNIYSP RWGRHETYIV ELHKDYXEIS XGAVTIKATY SENQDPEWSE DATA SEQUENCE ETLQDIXNND SVYPPEITQN LFQHAWLEWR KGALDNDEVT RELELVAQWV DATA SEQUENCE NKVTEAKPNS DFWRKYF 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 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.538 174.700 -0.269 0.000 1.109 2 T CA 0.000 61.988 62.100 -0.186 0.000 1.349 2 T CB 0.000 68.797 68.868 -0.118 0.000 0.612 3 E N 3.342 123.445 120.200 -0.161 0.000 2.166 3 E HA 0.691 5.041 4.350 -0.000 0.000 0.275 3 E C -1.281 175.259 176.600 -0.100 0.000 0.941 3 E CA -0.765 55.558 56.400 -0.129 0.000 0.784 3 E CB 1.469 31.126 29.700 -0.072 0.000 1.115 3 E HN 0.436 nan 8.360 nan 0.000 0.399 4 V N 4.935 124.798 119.914 -0.086 0.000 2.407 4 V HA 0.298 4.418 4.120 -0.000 0.000 0.291 4 V C -0.614 175.487 176.094 0.010 0.000 1.018 4 V CA -1.086 61.185 62.300 -0.049 0.000 0.842 4 V CB 1.528 33.307 31.823 -0.074 0.000 0.996 4 V HN 0.668 nan 8.190 nan 0.000 0.426 5 N N 5.711 124.424 118.700 0.021 0.000 2.426 5 N HA 0.527 5.267 4.740 -0.000 0.000 0.257 5 N C -0.887 174.671 175.510 0.080 0.000 1.002 5 N CA -0.224 52.860 53.050 0.056 0.000 0.942 5 N CB 2.057 40.567 38.487 0.038 0.000 1.112 5 N HN 0.537 nan 8.380 nan 0.000 0.499 6 L N 2.103 123.409 121.223 0.138 0.000 2.307 6 L HA 0.386 4.726 4.340 -0.000 0.000 0.284 6 L C 0.164 177.148 176.870 0.190 0.000 1.023 6 L CA -0.831 54.100 54.840 0.152 0.000 0.810 6 L CB 1.215 43.389 42.059 0.192 0.000 1.231 6 L HN 0.244 nan 8.230 nan 0.000 0.423 7 N N 4.670 123.467 118.700 0.162 0.000 2.420 7 N HA 0.373 5.113 4.740 -0.000 0.000 0.249 7 N C -0.777 174.907 175.510 0.291 0.000 1.033 7 N CA -0.268 52.916 53.050 0.224 0.000 0.944 7 N CB 1.687 40.258 38.487 0.141 0.000 1.113 7 N HN 0.351 nan 8.380 nan 0.000 0.502 8 I N 3.080 123.818 120.570 0.280 0.000 2.362 8 I HA 0.138 4.308 4.170 -0.000 0.000 0.289 8 I C 0.031 176.221 176.117 0.121 0.000 0.994 8 I CA -0.812 60.576 61.300 0.146 0.000 1.158 8 I CB 0.657 38.583 38.000 -0.124 0.000 1.315 8 I HN 0.376 nan 8.210 nan 0.000 0.451 9 Y N 5.812 126.025 120.300 -0.146 0.000 2.465 9 Y HA 0.130 4.680 4.550 0.000 0.000 0.331 9 Y C 0.661 176.455 175.900 -0.176 0.000 1.102 9 Y CA 0.213 58.059 58.100 -0.423 0.000 1.358 9 Y CB 0.818 38.939 38.460 -0.564 0.000 1.213 9 Y HN 0.597 nan 8.280 nan 0.000 0.525 10 S N 8.307 123.514 115.700 -0.822 0.000 2.448 10 S HA 0.384 4.854 4.470 -0.000 0.000 0.320 10 S C -1.974 172.107 174.600 -0.866 0.000 1.071 10 S CA -1.713 56.134 58.200 -0.588 0.000 1.113 10 S CB 1.056 64.166 63.200 -0.150 0.000 0.972 10 S HN 0.621 nan 8.310 nan 0.000 0.465 11 P HA -0.053 nan 4.420 nan 0.000 0.222 11 P C 1.365 178.446 177.300 -0.365 0.000 1.147 11 P CA 0.533 63.406 63.100 -0.379 0.000 0.790 11 P CB 0.105 31.704 31.700 -0.168 0.000 0.780 12 R N -1.027 119.171 120.500 -0.504 0.000 2.075 12 R HA -0.100 4.240 4.340 -0.000 0.000 0.232 12 R C 1.254 177.119 176.300 -0.725 0.000 1.126 12 R CA 1.542 57.208 56.100 -0.723 0.000 0.963 12 R CB -0.460 29.185 30.300 -1.092 0.000 0.858 12 R HN 0.245 nan 8.270 nan 0.000 0.435 13 W N -0.819 120.372 121.300 -0.182 0.000 3.177 13 W HA 0.350 5.010 4.660 -0.000 0.000 0.309 13 W C 0.981 177.423 176.519 -0.128 0.000 1.224 13 W CA -0.004 57.261 57.345 -0.134 0.000 1.718 13 W CB 0.600 29.985 29.460 -0.124 0.000 1.078 13 W HN 0.302 nan 8.180 nan 0.000 0.618 14 G N 2.147 110.911 108.800 -0.060 0.000 2.225 14 G HA2 -0.319 3.641 3.960 -0.000 0.000 0.267 14 G HA3 -0.319 3.641 3.960 -0.000 0.000 0.267 14 G C 0.085 175.054 174.900 0.115 0.000 1.024 14 G CA 0.597 45.707 45.100 0.017 0.000 0.784 14 G HN 0.435 nan 8.290 nan 0.000 0.507 15 R N -2.541 117.937 120.500 -0.035 0.000 2.752 15 R HA 0.671 5.011 4.340 -0.000 0.000 0.271 15 R C -0.747 175.562 176.300 0.015 0.000 1.026 15 R CA -1.202 54.978 56.100 0.133 0.000 0.901 15 R CB 0.698 31.088 30.300 0.150 0.000 1.243 15 R HN 0.180 nan 8.270 nan 0.000 0.463 16 H N 0.501 119.694 119.070 0.206 0.000 2.722 16 H HA 0.230 4.786 4.556 -0.000 0.000 0.328 16 H C -0.442 174.958 175.328 0.119 0.000 1.067 16 H CA 0.286 56.442 56.048 0.180 0.000 1.447 16 H CB 0.860 30.731 29.762 0.183 0.000 1.469 16 H HN 0.283 nan 8.280 nan 0.000 0.544 17 E N 1.758 122.096 120.200 0.230 0.000 2.207 17 E HA 0.234 4.584 4.350 -0.000 0.000 0.270 17 E C -0.353 176.400 176.600 0.253 0.000 0.927 17 E CA -0.778 55.734 56.400 0.187 0.000 0.799 17 E CB 1.759 31.567 29.700 0.181 0.000 1.172 17 E HN 0.516 nan 8.360 nan 0.000 0.404 18 T N 2.560 117.199 114.554 0.142 0.000 2.728 18 T HA 0.263 4.613 4.350 -0.000 0.000 0.296 18 T C -0.527 174.250 174.700 0.129 0.000 0.940 18 T CA -0.244 61.948 62.100 0.155 0.000 1.013 18 T CB -0.286 68.623 68.868 0.068 0.000 0.912 18 T HN 0.142 nan 8.240 nan 0.000 0.484 19 Y N 3.044 123.383 120.300 0.065 0.000 2.350 19 Y HA 0.437 4.987 4.550 0.000 0.000 0.340 19 Y C 0.546 176.488 175.900 0.070 0.000 1.006 19 Y CA -1.220 56.918 58.100 0.063 0.000 1.166 19 Y CB 0.450 38.963 38.460 0.089 0.000 1.168 19 Y HN 0.510 nan 8.280 nan 0.000 0.502 20 I N 4.684 125.327 120.570 0.121 0.000 2.321 20 I HA 0.287 4.457 4.170 -0.000 0.000 0.291 20 I C -0.799 175.374 176.117 0.093 0.000 0.998 20 I CA -0.827 60.523 61.300 0.083 0.000 1.227 20 I CB 0.982 38.997 38.000 0.025 0.000 1.368 20 I HN 0.200 nan 8.210 nan 0.000 0.466 21 V N 6.459 126.425 119.914 0.088 0.000 2.350 21 V HA 0.256 4.376 4.120 -0.000 0.000 0.276 21 V C 0.061 176.121 176.094 -0.056 0.000 1.028 21 V CA -0.651 61.686 62.300 0.061 0.000 0.860 21 V CB 1.194 33.088 31.823 0.117 0.000 0.990 21 V HN 0.671 nan 8.190 nan 0.000 0.453 22 E N 5.154 125.307 120.200 -0.079 0.000 2.109 22 E HA 0.482 4.832 4.350 -0.000 0.000 0.278 22 E C -1.075 175.331 176.600 -0.323 0.000 0.954 22 E CA -0.410 55.894 56.400 -0.160 0.000 0.779 22 E CB 1.578 31.279 29.700 0.002 0.000 1.093 22 E HN 0.559 nan 8.360 nan 0.000 0.401 23 L N 4.660 125.559 121.223 -0.540 0.000 2.275 23 L HA 0.437 4.777 4.340 -0.000 0.000 0.288 23 L C 0.145 176.608 176.870 -0.679 0.000 1.046 23 L CA -0.498 53.922 54.840 -0.700 0.000 0.805 23 L CB 0.594 41.931 42.059 -1.202 0.000 1.193 23 L HN 0.462 nan 8.230 nan 0.000 0.426 24 H N 1.313 120.281 119.070 -0.170 0.000 2.946 24 H HA 0.198 4.754 4.556 0.000 0.000 0.365 24 H C -0.049 175.549 175.328 0.451 0.000 1.197 24 H CA -0.818 55.252 56.048 0.037 0.000 1.131 24 H CB 2.563 31.983 29.762 -0.570 0.000 1.849 24 H HN 0.359 nan 8.280 nan 0.000 0.555 25 K N 0.485 121.143 120.400 0.430 0.000 2.057 25 K HA -0.117 4.203 4.320 -0.000 0.000 0.207 25 K C 0.756 177.535 176.600 0.298 0.000 1.049 25 K CA 1.728 58.161 56.287 0.243 0.000 0.931 25 K CB 0.083 32.614 32.500 0.051 0.000 0.714 25 K HN 0.453 nan 8.250 nan 0.000 0.440 26 D N -1.538 119.062 120.400 0.334 0.000 2.305 26 D HA 0.027 4.667 4.640 -0.000 0.000 0.206 26 D C 0.158 176.822 176.300 0.607 0.000 0.974 26 D CA 0.631 54.883 54.000 0.419 0.000 0.871 26 D CB 0.329 41.353 40.800 0.374 0.000 0.947 26 D HN 0.317 nan 8.370 nan 0.000 0.516 30 I N 1.978 122.579 120.570 0.053 0.000 2.447 30 I HA 0.399 4.569 4.170 -0.000 0.000 0.287 30 I C -0.319 175.823 176.117 0.042 0.000 1.023 30 I CA -0.337 61.008 61.300 0.076 0.000 1.083 30 I CB 1.785 39.835 38.000 0.083 0.000 1.245 30 I HN 0.375 nan 8.210 nan 0.000 0.434 34 A N -0.724 122.043 122.820 -0.089 0.000 2.206 34 A HA 0.542 4.862 4.320 -0.000 0.000 0.211 34 A C 0.833 178.385 177.584 -0.053 0.000 1.158 34 A CA 0.896 52.895 52.037 -0.063 0.000 0.761 34 A CB -0.342 18.626 19.000 -0.053 0.000 0.801 34 A HN 0.938 nan 8.150 nan 0.000 0.473 35 V N 0.444 120.322 119.914 -0.061 0.000 2.567 35 V HA 0.478 4.598 4.120 -0.000 0.000 0.289 35 V C 0.009 176.078 176.094 -0.043 0.000 1.049 35 V CA -0.089 62.184 62.300 -0.044 0.000 0.969 35 V CB 1.431 33.231 31.823 -0.038 0.000 0.995 35 V HN 0.253 nan 8.190 nan 0.000 0.471 36 T N 5.489 120.032 114.554 -0.019 0.000 2.991 36 T HA 0.582 4.932 4.350 -0.000 0.000 0.303 36 T C -0.452 174.262 174.700 0.022 0.000 1.015 36 T CA -0.263 61.834 62.100 -0.004 0.000 1.007 36 T CB 1.141 70.004 68.868 -0.009 0.000 1.034 36 T HN 0.645 nan 8.240 nan 0.000 0.446 37 I N 0.102 120.706 120.570 0.058 0.000 2.707 37 I HA 0.849 5.019 4.170 -0.000 0.000 0.309 37 I C -0.546 175.635 176.117 0.108 0.000 1.001 37 I CA -1.043 60.330 61.300 0.121 0.000 1.129 37 I CB 1.992 40.110 38.000 0.197 0.000 1.308 37 I HN 0.432 nan 8.210 nan 0.000 0.466 38 K N 3.154 123.606 120.400 0.086 0.000 2.501 38 K HA 0.789 5.108 4.320 -0.000 0.000 0.252 38 K C -1.793 174.540 176.600 -0.445 0.000 0.934 38 K CA -0.658 55.548 56.287 -0.135 0.000 0.797 38 K CB 2.299 34.729 32.500 -0.116 0.000 1.270 38 K HN 0.939 nan 8.250 nan 0.000 0.431 39 A N 1.914 124.198 122.820 -0.894 0.000 2.331 39 A HA 0.526 4.846 4.320 -0.000 0.000 0.320 39 A C -0.658 176.618 177.584 -0.513 0.000 1.138 39 A CA -0.606 50.743 52.037 -1.146 0.000 0.790 39 A CB 1.266 19.088 19.000 -1.964 0.000 1.206 39 A HN 0.703 nan 8.150 nan 0.000 0.470 40 T N 0.377 114.821 114.554 -0.184 0.000 2.797 40 T HA 0.538 4.888 4.350 -0.000 0.000 0.279 40 T C -0.465 174.420 174.700 0.308 0.000 0.991 40 T CA -0.440 61.730 62.100 0.116 0.000 0.979 40 T CB 0.638 69.538 68.868 0.053 0.000 0.943 40 T HN 0.580 nan 8.240 nan 0.000 0.444 41 Y N 3.590 124.139 120.300 0.415 0.000 2.357 41 Y HA 0.481 5.031 4.550 -0.000 0.000 0.340 41 Y C 0.345 176.333 175.900 0.148 0.000 1.260 41 Y CA 0.486 58.764 58.100 0.296 0.000 1.425 41 Y CB 0.768 39.366 38.460 0.230 0.000 1.326 41 Y HN 1.027 nan 8.280 nan 0.000 0.580 42 S N 3.220 118.473 115.700 -0.745 0.000 2.566 42 S HA 0.276 4.746 4.470 -0.000 0.000 0.273 42 S C 0.077 174.248 174.600 -0.715 0.000 1.157 42 S CA -0.729 57.188 58.200 -0.472 0.000 0.938 42 S CB 1.525 64.606 63.200 -0.199 0.000 1.087 42 S HN 0.892 nan 8.310 nan 0.000 0.474 43 E N 2.252 122.284 120.200 -0.280 0.000 2.082 43 E HA -0.251 4.099 4.350 -0.000 0.000 0.215 43 E C 0.350 176.866 176.600 -0.139 0.000 1.048 43 E CA 1.969 58.306 56.400 -0.104 0.000 0.869 43 E CB -0.158 29.549 29.700 0.012 0.000 0.773 43 E HN 0.700 nan 8.360 nan 0.000 0.466 44 N N 0.248 118.883 118.700 -0.109 0.000 2.328 44 N HA 0.128 4.868 4.740 -0.000 0.000 0.247 44 N C -1.144 174.326 175.510 -0.067 0.000 1.165 44 N CA 0.171 53.182 53.050 -0.064 0.000 0.873 44 N CB 0.938 39.408 38.487 -0.029 0.000 1.125 44 N HN 0.153 nan 8.380 nan 0.000 0.513 45 Q N -0.896 118.836 119.800 -0.114 0.000 2.534 45 Q HA 0.341 4.681 4.340 -0.000 0.000 0.290 45 Q C -1.390 174.560 176.000 -0.083 0.000 0.991 45 Q CA -0.936 54.826 55.803 -0.069 0.000 0.783 45 Q CB 1.421 30.132 28.738 -0.046 0.000 1.470 45 Q HN -0.016 nan 8.270 nan 0.000 0.406 46 D N 1.557 121.956 120.400 -0.002 0.000 2.362 46 D HA 0.126 4.766 4.640 -0.000 0.000 0.238 46 D C -2.209 174.130 176.300 0.065 0.000 1.212 46 D CA -0.924 53.109 54.000 0.055 0.000 0.902 46 D CB 0.043 40.914 40.800 0.119 0.000 1.180 46 D HN 0.152 nan 8.370 nan 0.000 0.445 47 P HA 0.043 nan 4.420 nan 0.000 0.269 47 P C -0.426 176.950 177.300 0.126 0.000 1.209 47 P CA 0.041 63.237 63.100 0.159 0.000 0.776 47 P CB 0.493 32.380 31.700 0.311 0.000 0.876 48 E N 2.228 122.454 120.200 0.043 0.000 2.130 48 E HA 0.114 4.464 4.350 -0.000 0.000 0.284 48 E C -0.694 175.902 176.600 -0.006 0.000 1.018 48 E CA -0.031 56.407 56.400 0.064 0.000 0.817 48 E CB 0.442 30.166 29.700 0.039 0.000 1.078 48 E HN 0.415 nan 8.360 nan 0.000 0.396 49 W N 1.545 122.885 121.300 0.068 0.000 2.381 49 W HA 0.117 4.777 4.660 -0.000 0.000 0.329 49 W C 1.049 177.581 176.519 0.023 0.000 1.157 49 W CA -0.430 56.943 57.345 0.047 0.000 1.240 49 W CB 0.913 30.403 29.460 0.049 0.000 1.199 49 W HN 0.336 nan 8.180 nan 0.000 0.579 50 S N 0.630 116.493 115.700 0.271 0.000 2.572 50 S HA -0.110 4.360 4.470 -0.000 0.000 0.267 50 S C 1.103 175.806 174.600 0.172 0.000 1.361 50 S CA -0.017 58.283 58.200 0.165 0.000 1.009 50 S CB 1.031 64.306 63.200 0.124 0.000 0.888 50 S HN 0.624 nan 8.310 nan 0.000 0.553 51 E N 0.739 120.998 120.200 0.098 0.000 2.077 51 E HA -0.138 4.212 4.350 -0.000 0.000 0.193 51 E C 0.610 177.243 176.600 0.055 0.000 0.989 51 E CA 1.423 57.865 56.400 0.070 0.000 0.800 51 E CB -0.282 29.444 29.700 0.043 0.000 0.746 51 E HN 0.816 nan 8.360 nan 0.000 0.452 52 E N 0.349 120.582 120.200 0.055 0.000 2.384 52 E HA 0.098 4.448 4.350 -0.000 0.000 0.266 52 E C -0.554 176.064 176.600 0.029 0.000 1.012 52 E CA 0.235 56.656 56.400 0.034 0.000 0.901 52 E CB 0.596 30.315 29.700 0.033 0.000 0.967 52 E HN 0.264 nan 8.360 nan 0.000 0.435 53 T N 1.622 116.161 114.554 -0.025 0.000 2.948 53 T HA 0.225 4.575 4.350 -0.000 0.000 0.285 53 T C 0.902 175.537 174.700 -0.108 0.000 1.019 53 T CA -0.858 61.179 62.100 -0.105 0.000 1.013 53 T CB 0.949 69.735 68.868 -0.137 0.000 1.117 53 T HN 0.448 nan 8.240 nan 0.000 0.533 54 L N 0.731 121.834 121.223 -0.201 0.000 2.042 54 L HA -0.067 4.273 4.340 -0.000 0.000 0.210 54 L C 2.703 179.500 176.870 -0.121 0.000 1.076 54 L CA 1.770 56.503 54.840 -0.180 0.000 0.749 54 L CB -1.001 40.865 42.059 -0.321 0.000 0.893 54 L HN 0.673 nan 8.230 nan 0.000 0.432 55 Q N -0.393 119.333 119.800 -0.124 0.000 2.181 55 Q HA -0.209 4.131 4.340 -0.000 0.000 0.205 55 Q C 1.885 177.855 176.000 -0.051 0.000 0.980 55 Q CA 1.644 57.398 55.803 -0.081 0.000 0.862 55 Q CB -0.443 28.258 28.738 -0.063 0.000 0.905 55 Q HN 0.609 nan 8.270 nan 0.000 0.429 56 D N 0.963 121.336 120.400 -0.044 0.000 2.084 56 D HA -0.081 4.559 4.640 -0.000 0.000 0.194 56 D C 1.555 177.847 176.300 -0.012 0.000 0.990 56 D CA 0.731 54.718 54.000 -0.022 0.000 0.826 56 D CB -0.317 40.473 40.800 -0.017 0.000 0.971 56 D HN 0.376 nan 8.370 nan 0.000 0.453 60 N N 1.731 120.378 118.700 -0.088 0.000 2.205 60 N HA -0.117 4.623 4.740 -0.000 0.000 0.186 60 N C 0.334 175.784 175.510 -0.100 0.000 1.015 60 N CA 1.564 54.581 53.050 -0.055 0.000 0.862 60 N CB 0.019 38.508 38.487 0.005 0.000 0.986 60 N HN 0.166 nan 8.380 nan 0.000 0.429 61 D N -0.776 119.552 120.400 -0.119 0.000 2.358 61 D HA 0.156 4.796 4.640 -0.000 0.000 0.224 61 D C -0.180 175.911 176.300 -0.348 0.000 1.123 61 D CA 0.131 54.023 54.000 -0.181 0.000 0.833 61 D CB 0.013 40.827 40.800 0.023 0.000 0.946 61 D HN 0.018 nan 8.370 nan 0.000 0.505 62 S N -0.792 114.663 115.700 -0.408 0.000 3.635 62 S HA -0.145 4.325 4.470 -0.000 0.000 0.328 62 S C 0.172 174.332 174.600 -0.733 0.000 1.135 62 S CA 0.155 58.042 58.200 -0.521 0.000 0.942 62 S CB -1.347 61.700 63.200 -0.254 0.000 0.930 62 S HN 0.150 nan 8.310 nan 0.000 0.512 63 V N 1.660 121.117 119.914 -0.761 0.000 2.398 63 V HA 0.462 4.582 4.120 -0.000 0.000 0.286 63 V C -0.366 175.314 176.094 -0.691 0.000 1.026 63 V CA -0.394 61.576 62.300 -0.551 0.000 0.868 63 V CB 0.995 32.638 31.823 -0.299 0.000 0.982 63 V HN 0.412 nan 8.190 nan 0.000 0.443 64 Y N 5.830 126.103 120.300 -0.046 0.000 2.837 64 Y HA 0.469 5.019 4.550 -0.000 0.000 0.356 64 Y C -2.101 173.736 175.900 -0.105 0.000 1.035 64 Y CA -2.631 55.440 58.100 -0.047 0.000 1.165 64 Y CB 0.405 38.876 38.460 0.020 0.000 1.147 64 Y HN 0.526 nan 8.280 nan 0.000 0.628 65 P HA 0.348 nan 4.420 nan 0.000 0.278 65 P C -2.679 174.526 177.300 -0.159 0.000 1.266 65 P CA -2.047 60.946 63.100 -0.179 0.000 0.807 65 P CB 0.514 32.103 31.700 -0.185 0.000 1.094 66 P HA 0.005 nan 4.420 nan 0.000 0.267 66 P C 0.807 178.078 177.300 -0.049 0.000 1.200 66 P CA 0.198 63.214 63.100 -0.142 0.000 0.772 66 P CB 0.376 31.978 31.700 -0.163 0.000 0.855 67 E N 2.777 122.968 120.200 -0.015 0.000 2.209 67 E HA -0.183 4.167 4.350 -0.000 0.000 0.196 67 E C 1.427 178.034 176.600 0.012 0.000 0.993 67 E CA 1.223 57.616 56.400 -0.011 0.000 0.819 67 E CB -0.858 28.836 29.700 -0.008 0.000 0.745 67 E HN 0.487 nan 8.360 nan 0.000 0.477 68 I N 0.064 120.674 120.570 0.067 0.000 3.001 68 I HA -0.191 3.979 4.170 -0.000 0.000 0.268 68 I C 1.227 177.436 176.117 0.153 0.000 1.267 68 I CA 0.896 62.262 61.300 0.109 0.000 1.472 68 I CB -0.121 37.972 38.000 0.156 0.000 1.089 68 I HN 0.148 nan 8.210 nan 0.000 0.468 69 T N 0.311 114.950 114.554 0.141 0.000 2.665 69 T HA -0.343 4.007 4.350 -0.000 0.000 0.268 69 T C 1.716 176.575 174.700 0.266 0.000 1.035 69 T CA 2.074 64.306 62.100 0.222 0.000 1.151 69 T CB -0.278 68.658 68.868 0.113 0.000 0.862 69 T HN 0.524 nan 8.240 nan 0.000 0.438 70 Q N 0.886 120.714 119.800 0.046 0.000 2.084 70 Q HA -0.159 4.181 4.340 -0.000 0.000 0.202 70 Q C 2.385 178.467 176.000 0.137 0.000 0.978 70 Q CA 1.341 57.103 55.803 -0.068 0.000 0.844 70 Q CB -0.234 28.280 28.738 -0.374 0.000 0.898 70 Q HN 0.526 nan 8.270 nan 0.000 0.426 71 N N 0.023 118.800 118.700 0.128 0.000 2.223 71 N HA -0.151 4.589 4.740 -0.000 0.000 0.185 71 N C 1.853 177.554 175.510 0.319 0.000 1.016 71 N CA 0.927 54.107 53.050 0.218 0.000 0.863 71 N CB -0.031 38.540 38.487 0.140 0.000 0.983 71 N HN 0.327 nan 8.380 nan 0.000 0.429 72 L N -0.308 121.111 121.223 0.326 0.000 2.046 72 L HA -0.144 4.196 4.340 -0.000 0.000 0.208 72 L C 2.136 179.221 176.870 0.359 0.000 1.077 72 L CA 1.024 56.054 54.840 0.317 0.000 0.747 72 L CB -0.677 41.546 42.059 0.273 0.000 0.896 72 L HN 0.065 nan 8.230 nan 0.000 0.432 73 F N 0.432 120.531 119.950 0.248 0.000 2.126 73 F HA -0.284 4.243 4.527 0.000 0.000 0.299 73 F C 2.867 178.903 175.800 0.393 0.000 1.096 73 F CA 1.821 59.986 58.000 0.275 0.000 1.255 73 F CB -0.588 38.570 39.000 0.264 0.000 0.997 73 F HN 0.151 nan 8.300 nan 0.000 0.479 74 Q N -0.762 119.451 119.800 0.689 0.000 2.084 74 Q HA -0.287 4.053 4.340 -0.000 0.000 0.202 74 Q C 2.208 178.549 176.000 0.567 0.000 0.978 74 Q CA 1.943 58.193 55.803 0.745 0.000 0.844 74 Q CB -0.338 28.862 28.738 0.769 0.000 0.898 74 Q HN 0.523 nan 8.270 nan 0.000 0.426 75 H N -0.183 119.092 119.070 0.341 0.000 2.353 75 H HA -0.028 4.528 4.556 -0.000 0.000 0.300 75 H C 1.722 177.165 175.328 0.192 0.000 1.090 75 H CA 1.978 58.157 56.048 0.219 0.000 1.327 75 H CB -0.238 29.620 29.762 0.159 0.000 1.383 75 H HN 0.384 nan 8.280 nan 0.000 0.508 76 A N 0.184 123.093 122.820 0.148 0.000 1.877 76 A HA -0.189 4.131 4.320 -0.000 0.000 0.216 76 A C 2.342 180.018 177.584 0.154 0.000 1.186 76 A CA 1.556 53.627 52.037 0.058 0.000 0.620 76 A CB -1.453 17.573 19.000 0.043 0.000 0.822 76 A HN 0.765 nan 8.150 nan 0.000 0.443 77 W N 0.724 122.069 121.300 0.075 0.000 2.355 77 W HA -0.132 4.528 4.660 -0.000 0.000 0.309 77 W C 1.692 178.335 176.519 0.207 0.000 1.206 77 W CA 1.749 59.172 57.345 0.130 0.000 1.284 77 W CB -0.641 28.892 29.460 0.122 0.000 1.145 77 W HN 0.226 nan 8.180 nan 0.000 0.502 78 L N 0.661 121.771 121.223 -0.188 0.000 2.131 78 L HA -0.186 4.154 4.340 -0.000 0.000 0.210 78 L C 2.563 179.274 176.870 -0.263 0.000 1.092 78 L CA 1.382 55.964 54.840 -0.429 0.000 0.759 78 L CB -0.728 41.208 42.059 -0.204 0.000 0.903 78 L HN -0.019 nan 8.230 nan 0.000 0.435 79 E N -0.902 119.184 120.200 -0.190 0.000 2.112 79 E HA -0.222 4.128 4.350 -0.000 0.000 0.190 79 E C 1.785 178.349 176.600 -0.061 0.000 0.979 79 E CA 0.948 57.249 56.400 -0.166 0.000 0.814 79 E CB -0.241 29.307 29.700 -0.254 0.000 0.762 79 E HN 0.595 nan 8.360 nan 0.000 0.460 80 W N 2.605 123.808 121.300 -0.162 0.000 2.363 80 W HA -0.144 4.516 4.660 -0.000 0.000 0.296 80 W C 2.333 178.769 176.519 -0.139 0.000 1.212 80 W CA 1.715 58.997 57.345 -0.104 0.000 1.260 80 W CB -0.046 29.398 29.460 -0.026 0.000 1.131 80 W HN -0.063 nan 8.180 nan 0.000 0.530 81 R N 1.424 121.819 120.500 -0.175 0.000 2.120 81 R HA -0.164 4.176 4.340 -0.000 0.000 0.234 81 R C 1.917 177.924 176.300 -0.489 0.000 1.123 81 R CA 1.935 57.749 56.100 -0.477 0.000 0.975 81 R CB -0.446 29.558 30.300 -0.494 0.000 0.866 81 R HN 0.305 nan 8.270 nan 0.000 0.446 82 K N -1.285 118.900 120.400 -0.359 0.000 2.417 82 K HA 0.169 4.489 4.320 -0.000 0.000 0.196 82 K C 0.573 177.018 176.600 -0.258 0.000 1.023 82 K CA 0.610 56.726 56.287 -0.284 0.000 1.122 82 K CB 0.745 33.122 32.500 -0.204 0.000 0.850 82 K HN 0.261 nan 8.250 nan 0.000 0.521 83 G N 0.871 109.474 108.800 -0.328 0.000 2.136 83 G HA2 -0.340 3.620 3.960 -0.000 0.000 0.242 83 G HA3 -0.340 3.620 3.960 -0.000 0.000 0.242 83 G C 0.840 175.639 174.900 -0.169 0.000 0.989 83 G CA 0.190 45.122 45.100 -0.280 0.000 0.682 83 G HN 0.506 nan 8.290 nan 0.000 0.522 84 A N -0.909 121.830 122.820 -0.134 0.000 2.067 84 A HA 0.620 4.940 4.320 -0.000 0.000 0.217 84 A C 1.078 178.638 177.584 -0.040 0.000 1.156 84 A CA 1.190 53.181 52.037 -0.076 0.000 0.683 84 A CB 0.084 19.044 19.000 -0.067 0.000 0.808 84 A HN 0.866 nan 8.150 nan 0.000 0.455 85 L N 0.922 122.133 121.223 -0.020 0.000 2.385 85 L HA 0.395 4.735 4.340 -0.000 0.000 0.273 85 L C -0.963 175.959 176.870 0.087 0.000 0.990 85 L CA -1.154 53.719 54.840 0.055 0.000 0.821 85 L CB 1.933 44.066 42.059 0.125 0.000 1.279 85 L HN 0.310 nan 8.230 nan 0.000 0.412 86 D N 0.762 121.212 120.400 0.083 0.000 2.451 86 D HA 0.112 4.752 4.640 -0.000 0.000 0.259 86 D C 0.603 177.042 176.300 0.231 0.000 1.201 86 D CA -0.467 53.598 54.000 0.110 0.000 1.028 86 D CB 0.554 41.380 40.800 0.045 0.000 1.095 86 D HN 0.292 nan 8.370 nan 0.000 0.539 87 N N -0.104 118.735 118.700 0.232 0.000 2.104 87 N HA -0.140 4.600 4.740 -0.000 0.000 0.190 87 N C 0.892 176.456 175.510 0.090 0.000 1.024 87 N CA 1.266 54.444 53.050 0.213 0.000 0.853 87 N CB -0.378 38.210 38.487 0.168 0.000 1.008 87 N HN 0.475 nan 8.380 nan 0.000 0.424 88 D N 0.131 120.570 120.400 0.066 0.000 2.224 88 D HA -0.116 4.524 4.640 -0.000 0.000 0.205 88 D C 1.846 178.163 176.300 0.029 0.000 0.965 88 D CA 0.693 54.713 54.000 0.033 0.000 0.852 88 D CB -0.067 40.748 40.800 0.026 0.000 0.947 88 D HN 0.375 nan 8.370 nan 0.000 0.494 89 E N 0.743 120.972 120.200 0.049 0.000 2.076 89 E HA -0.074 4.276 4.350 -0.000 0.000 0.190 89 E C 1.923 178.544 176.600 0.034 0.000 0.979 89 E CA 0.383 56.807 56.400 0.040 0.000 0.807 89 E CB -0.385 29.344 29.700 0.047 0.000 0.761 89 E HN 0.028 nan 8.360 nan 0.000 0.454 90 V N 0.273 120.223 119.914 0.059 0.000 2.515 90 V HA -0.218 3.902 4.120 -0.000 0.000 0.250 90 V C 1.856 177.919 176.094 -0.052 0.000 1.058 90 V CA 2.455 64.762 62.300 0.012 0.000 1.064 90 V CB -0.644 31.174 31.823 -0.009 0.000 0.675 90 V HN 0.436 nan 8.190 nan 0.000 0.461 91 T N 0.487 115.014 114.554 -0.045 0.000 2.674 91 T HA -0.161 4.189 4.350 -0.000 0.000 0.265 91 T C 2.057 176.736 174.700 -0.035 0.000 1.039 91 T CA 1.505 63.575 62.100 -0.049 0.000 1.150 91 T CB -0.286 68.563 68.868 -0.032 0.000 0.864 91 T HN 0.354 nan 8.240 nan 0.000 0.427 92 R N 1.483 121.972 120.500 -0.017 0.000 2.081 92 R HA 0.015 4.355 4.340 -0.000 0.000 0.235 92 R C 2.344 178.631 176.300 -0.021 0.000 1.131 92 R CA 1.032 57.124 56.100 -0.013 0.000 0.960 92 R CB -0.745 29.553 30.300 -0.003 0.000 0.856 92 R HN 0.472 nan 8.270 nan 0.000 0.436 93 E N 0.695 120.880 120.200 -0.025 0.000 2.106 93 E HA -0.054 4.296 4.350 -0.000 0.000 0.192 93 E C 2.250 178.809 176.600 -0.068 0.000 0.984 93 E CA 0.632 57.013 56.400 -0.031 0.000 0.806 93 E CB -0.156 29.536 29.700 -0.014 0.000 0.750 93 E HN 0.305 nan 8.360 nan 0.000 0.458 94 L N 0.691 121.848 121.223 -0.110 0.000 2.109 94 L HA -0.124 4.216 4.340 -0.000 0.000 0.207 94 L C 2.301 179.096 176.870 -0.125 0.000 1.086 94 L CA 0.929 55.644 54.840 -0.208 0.000 0.760 94 L CB -0.259 41.647 42.059 -0.256 0.000 0.910 94 L HN 0.069 nan 8.230 nan 0.000 0.437 95 E N 0.163 120.329 120.200 -0.056 0.000 2.160 95 E HA -0.225 4.125 4.350 -0.000 0.000 0.195 95 E C 2.302 178.911 176.600 0.014 0.000 0.991 95 E CA 0.976 57.371 56.400 -0.009 0.000 0.810 95 E CB -0.071 29.629 29.700 0.000 0.000 0.742 95 E HN 0.461 nan 8.360 nan 0.000 0.466 96 L N 0.173 121.397 121.223 0.001 0.000 2.093 96 L HA -0.168 4.172 4.340 -0.000 0.000 0.208 96 L C 2.348 179.264 176.870 0.076 0.000 1.085 96 L CA 0.601 55.455 54.840 0.024 0.000 0.755 96 L CB -0.233 41.821 42.059 -0.009 0.000 0.904 96 L HN 0.073 nan 8.230 nan 0.000 0.435 97 V N -0.045 119.900 119.914 0.051 0.000 2.358 97 V HA -0.269 3.851 4.120 -0.000 0.000 0.246 97 V C 2.729 178.940 176.094 0.195 0.000 1.047 97 V CA 1.780 64.169 62.300 0.149 0.000 1.035 97 V CB -0.864 30.958 31.823 -0.001 0.000 0.658 97 V HN 0.475 nan 8.190 nan 0.000 0.452 98 A N -0.837 122.046 122.820 0.106 0.000 1.902 98 A HA -0.298 4.022 4.320 -0.000 0.000 0.217 98 A C 2.258 179.920 177.584 0.130 0.000 1.181 98 A CA 2.053 54.157 52.037 0.111 0.000 0.623 98 A CB -0.544 18.510 19.000 0.091 0.000 0.818 98 A HN 0.591 nan 8.150 nan 0.000 0.443 99 Q N -1.833 118.048 119.800 0.136 0.000 2.084 99 Q HA -0.243 4.097 4.340 -0.000 0.000 0.202 99 Q C 1.906 178.035 176.000 0.214 0.000 0.978 99 Q CA 1.929 57.819 55.803 0.145 0.000 0.844 99 Q CB -0.281 28.525 28.738 0.112 0.000 0.898 99 Q HN 0.808 nan 8.270 nan 0.000 0.426 100 W N 0.411 121.727 121.300 0.025 0.000 2.333 100 W HA -0.206 4.454 4.660 0.000 0.000 0.316 100 W C 1.929 178.469 176.519 0.034 0.000 1.215 100 W CA 1.526 58.887 57.345 0.027 0.000 1.278 100 W CB -0.792 28.684 29.460 0.026 0.000 1.154 100 W HN -0.007 nan 8.180 nan 0.000 0.486 101 V N 1.274 121.209 119.914 0.035 0.000 2.287 101 V HA -0.383 3.737 4.120 -0.000 0.000 0.248 101 V C 2.020 178.071 176.094 -0.070 0.000 1.053 101 V CA 2.513 64.730 62.300 -0.138 0.000 1.027 101 V CB -1.230 30.549 31.823 -0.075 0.000 0.646 101 V HN 0.273 nan 8.190 nan 0.000 0.447 102 N N -0.419 118.298 118.700 0.027 0.000 2.166 102 N HA -0.174 4.566 4.740 -0.000 0.000 0.186 102 N C 1.881 177.412 175.510 0.035 0.000 1.019 102 N CA 1.063 54.148 53.050 0.058 0.000 0.856 102 N CB -0.151 38.410 38.487 0.124 0.000 0.993 102 N HN 0.497 nan 8.380 nan 0.000 0.426 103 K N 0.583 121.014 120.400 0.053 0.000 2.057 103 K HA -0.053 4.267 4.320 -0.000 0.000 0.206 103 K C 1.989 178.594 176.600 0.009 0.000 1.050 103 K CA 0.773 57.094 56.287 0.058 0.000 0.935 103 K CB -0.090 32.496 32.500 0.144 0.000 0.715 103 K HN 0.010 nan 8.250 nan 0.000 0.439 104 V N 1.276 121.146 119.914 -0.073 0.000 2.287 104 V HA -0.278 3.842 4.120 -0.000 0.000 0.248 104 V C 2.176 178.241 176.094 -0.048 0.000 1.053 104 V CA 2.158 64.388 62.300 -0.117 0.000 1.027 104 V CB -0.658 30.990 31.823 -0.291 0.000 0.646 104 V HN 0.407 nan 8.190 nan 0.000 0.447 105 T N -0.535 113.999 114.554 -0.034 0.000 2.708 105 T HA -0.250 4.100 4.350 -0.000 0.000 0.266 105 T C 1.898 176.593 174.700 -0.008 0.000 1.037 105 T CA 1.810 63.912 62.100 0.003 0.000 1.146 105 T CB -0.296 68.600 68.868 0.048 0.000 0.865 105 T HN 0.684 nan 8.240 nan 0.000 0.435 106 E N 1.086 121.276 120.200 -0.017 0.000 2.118 106 E HA -0.143 4.207 4.350 -0.000 0.000 0.195 106 E C 1.861 178.448 176.600 -0.023 0.000 0.992 106 E CA 1.176 57.553 56.400 -0.039 0.000 0.804 106 E CB -0.157 29.522 29.700 -0.036 0.000 0.741 106 E HN 0.486 nan 8.360 nan 0.000 0.458 107 A N 0.916 123.731 122.820 -0.008 0.000 2.307 107 A HA 0.098 4.418 4.320 -0.000 0.000 0.218 107 A C 0.388 177.973 177.584 0.001 0.000 1.228 107 A CA -0.285 51.754 52.037 0.004 0.000 0.857 107 A CB -0.048 18.963 19.000 0.020 0.000 0.897 107 A HN 0.035 nan 8.150 nan 0.000 0.495 108 K N 1.209 121.599 120.400 -0.017 0.000 2.559 108 K HA 0.105 4.425 4.320 -0.000 0.000 0.279 108 K C -2.384 174.214 176.600 -0.003 0.000 0.967 108 K CA -0.908 55.365 56.287 -0.024 0.000 1.000 108 K CB -0.103 32.297 32.500 -0.166 0.000 0.890 108 K HN 0.109 nan 8.250 nan 0.000 0.501 109 P HA -0.059 nan 4.420 nan 0.000 0.264 109 P C -0.155 177.246 177.300 0.169 0.000 1.183 109 P CA 0.246 63.398 63.100 0.087 0.000 0.763 109 P CB 0.352 32.013 31.700 -0.066 0.000 0.807 110 N N -0.312 118.498 118.700 0.183 0.000 2.291 110 N HA 0.016 4.756 4.740 -0.000 0.000 0.244 110 N C -0.371 175.243 175.510 0.173 0.000 1.216 110 N CA -0.336 52.800 53.050 0.142 0.000 0.879 110 N CB -0.232 38.301 38.487 0.077 0.000 1.167 110 N HN 0.274 nan 8.380 nan 0.000 0.515 111 S N -0.514 115.346 115.700 0.268 0.000 2.614 111 S HA 0.203 4.673 4.470 -0.000 0.000 0.265 111 S C 0.584 175.290 174.600 0.176 0.000 1.303 111 S CA -0.312 58.014 58.200 0.209 0.000 1.000 111 S CB 1.174 64.514 63.200 0.233 0.000 0.935 111 S HN -0.038 nan 8.310 nan 0.000 0.551 112 D N 0.464 120.934 120.400 0.116 0.000 2.116 112 D HA -0.125 4.515 4.640 -0.000 0.000 0.193 112 D C 1.366 177.720 176.300 0.091 0.000 0.998 112 D CA 1.368 55.421 54.000 0.088 0.000 0.836 112 D CB -0.485 40.355 40.800 0.065 0.000 0.951 112 D HN 0.615 nan 8.370 nan 0.000 0.449 113 F N -0.370 119.517 119.950 -0.105 0.000 2.095 113 F HA -0.174 4.353 4.527 -0.000 0.000 0.298 113 F C 2.055 177.739 175.800 -0.193 0.000 1.104 113 F CA 1.571 59.413 58.000 -0.264 0.000 1.232 113 F CB -0.476 38.205 39.000 -0.531 0.000 0.987 113 F HN 0.024 nan 8.300 nan 0.000 0.475 114 W N 0.097 121.529 121.300 0.219 0.000 2.476 114 W HA 0.017 4.677 4.660 -0.000 0.000 0.281 114 W C 2.579 179.202 176.519 0.173 0.000 1.230 114 W CA 0.409 57.895 57.345 0.235 0.000 1.287 114 W CB -0.299 29.367 29.460 0.344 0.000 1.108 114 W HN -0.206 nan 8.180 nan 0.000 0.567 115 R N 0.799 121.461 120.500 0.271 0.000 2.081 115 R HA -0.117 4.223 4.340 -0.000 0.000 0.235 115 R C 1.947 178.296 176.300 0.081 0.000 1.131 115 R CA 1.339 57.509 56.100 0.118 0.000 0.960 115 R CB -0.333 30.010 30.300 0.073 0.000 0.856 115 R HN 0.143 nan 8.270 nan 0.000 0.436 116 K N -0.739 119.692 120.400 0.052 0.000 2.209 116 K HA -0.202 4.118 4.320 -0.000 0.000 0.204 116 K C 1.710 178.341 176.600 0.052 0.000 1.048 116 K CA 1.303 57.594 56.287 0.008 0.000 0.940 116 K CB -0.092 32.374 32.500 -0.056 0.000 0.729 116 K HN 0.213 nan 8.250 nan 0.000 0.451 117 Y N 0.192 120.485 120.300 -0.012 0.000 2.301 117 Y HA 0.051 4.601 4.550 -0.000 0.000 0.295 117 Y C 0.603 176.641 175.900 0.231 0.000 1.126 117 Y CA 0.159 58.288 58.100 0.048 0.000 1.154 117 Y CB 0.507 38.982 38.460 0.025 0.000 1.075 117 Y HN -0.004 nan 8.280 nan 0.000 0.534 118 F N 0.000 119.942 119.950 -0.013 0.000 2.286 118 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 118 F CA 0.000 57.933 58.000 -0.111 0.000 1.383 118 F CB 0.000 38.870 39.000 -0.217 0.000 1.145 118 F HN 0.000 nan 8.300 nan 0.000 0.574