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 2fzc_1_D DATA FIRST_RESID 2 DATA SEQUENCE THDNKLQVEA IKRGTVIDHI PAQIGFKLLS LFKLTETDQR ITIGLNLPSG DATA SEQUENCE EMGRKDLIKI ENTFLSEDQV DQLALYAPQA TVNRIDNYEV VGKSRPSLPE DATA SEQUENCE RIDNVLVCPN SNCISHAEPV SSSFAVRKRA NDIALKCKYC EKEFSHNVVL DATA SEQUENCE AN 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 0.000 174.665 174.700 -0.058 0.000 1.109 2 T CA 0.000 62.097 62.100 -0.005 0.000 1.349 2 T CB 0.000 68.872 68.868 0.006 0.000 0.612 3 H N 2.139 121.224 119.070 0.024 0.000 3.680 3 H HA 0.351 4.907 4.556 -0.000 0.000 0.309 3 H C 0.037 175.369 175.328 0.007 0.000 1.026 3 H CA 0.901 56.959 56.048 0.015 0.000 1.225 3 H CB 0.293 30.066 29.762 0.017 0.000 1.818 3 H HN 0.484 nan 8.280 nan 0.000 1.081 4 D N -1.216 119.299 120.400 0.191 0.000 2.790 4 D HA -0.029 4.611 4.640 -0.000 0.000 0.114 4 D C -0.123 176.212 176.300 0.059 0.000 0.865 4 D CA -0.179 53.874 54.000 0.089 0.000 1.599 4 D CB -0.172 40.666 40.800 0.062 0.000 3.268 4 D HN 0.228 nan 8.370 nan 0.000 0.840 5 N N 1.548 120.269 118.700 0.035 0.000 2.467 5 N HA 0.053 4.793 4.740 -0.000 0.000 0.184 5 N C 0.525 176.041 175.510 0.010 0.000 1.106 5 N CA 0.686 53.742 53.050 0.011 0.000 0.892 5 N CB 0.497 38.987 38.487 0.004 0.000 0.969 5 N HN 0.409 nan 8.380 nan 0.000 0.454 6 K N -0.185 120.224 120.400 0.016 0.000 2.779 6 K HA 0.317 4.637 4.320 -0.000 0.000 0.272 6 K C 0.052 176.660 176.600 0.013 0.000 0.983 6 K CA -0.478 55.816 56.287 0.012 0.000 1.543 6 K CB 0.287 32.794 32.500 0.011 0.000 2.262 6 K HN -0.125 nan 8.250 nan 0.000 0.837 7 L N 3.183 124.413 121.223 0.011 0.000 2.589 7 L HA 0.229 4.569 4.340 -0.000 0.000 0.244 7 L C 0.319 177.196 176.870 0.012 0.000 1.159 7 L CA -0.090 54.757 54.840 0.011 0.000 1.074 7 L CB -0.799 41.265 42.059 0.008 0.000 1.391 7 L HN 0.510 nan 8.230 nan 0.000 0.423 8 Q N 1.100 120.910 119.800 0.017 0.000 1.015 8 Q HA 0.265 4.605 4.340 -0.000 0.000 0.859 8 Q C 0.165 176.172 176.000 0.012 0.000 0.874 8 Q CA 0.326 56.138 55.803 0.015 0.000 0.863 8 Q CB -0.223 28.529 28.738 0.022 0.000 1.657 8 Q HN 0.259 nan 8.270 nan 0.000 0.185 9 V N 0.722 120.645 119.914 0.014 0.000 2.686 9 V HA 0.246 4.366 4.120 -0.000 0.000 0.306 9 V C -0.580 175.527 176.094 0.022 0.000 1.065 9 V CA -1.028 61.279 62.300 0.012 0.000 0.894 9 V CB 1.652 33.475 31.823 0.000 0.000 1.004 9 V HN 0.593 nan 8.190 nan 0.000 0.424 10 E N 3.732 123.949 120.200 0.027 0.000 4.510 10 E HA 0.566 4.916 4.350 -0.000 0.000 0.543 10 E C 0.537 177.163 176.600 0.043 0.000 1.470 10 E CA 0.291 56.719 56.400 0.046 0.000 3.557 10 E CB 0.224 29.957 29.700 0.056 0.000 1.518 10 E HN 0.995 nan 8.360 nan 0.000 0.505 11 A N -0.666 122.190 122.820 0.059 0.000 3.076 11 A HA 0.359 4.679 4.320 -0.000 0.000 0.192 11 A C -0.219 177.341 177.584 -0.040 0.000 1.076 11 A CA -0.377 51.675 52.037 0.026 0.000 1.235 11 A CB -1.386 17.646 19.000 0.054 0.000 1.249 11 A HN 0.598 nan 8.150 nan 0.000 0.622 12 I N -2.253 118.265 120.570 -0.086 0.000 3.369 12 I HA -0.329 3.841 4.170 -0.000 0.000 0.321 12 I C 1.435 177.134 176.117 -0.697 0.000 1.097 12 I CA 1.589 62.716 61.300 -0.288 0.000 1.488 12 I CB -0.138 37.749 38.000 -0.188 0.000 1.191 12 I HN 0.427 nan 8.210 nan 0.000 0.512 13 K N 0.396 120.266 120.400 -0.883 0.000 1.965 13 K HA 0.007 4.327 4.320 -0.000 0.000 0.214 13 K C 1.002 177.391 176.600 -0.351 0.000 1.046 13 K CA 1.576 57.321 56.287 -0.904 0.000 0.944 13 K CB 0.092 32.314 32.500 -0.463 0.000 0.726 13 K HN 0.622 nan 8.250 nan 0.000 0.441 14 R N -1.014 119.376 120.500 -0.183 0.000 2.740 14 R HA 0.388 4.728 4.340 -0.000 0.000 0.282 14 R C -0.666 175.559 176.300 -0.124 0.000 0.969 14 R CA 0.055 56.140 56.100 -0.026 0.000 0.918 14 R CB 2.034 32.397 30.300 0.106 0.000 1.175 14 R HN 0.544 nan 8.270 nan 0.000 0.464 15 G N 0.523 109.206 108.800 -0.195 0.000 2.356 15 G HA2 0.028 3.988 3.960 -0.000 0.000 0.266 15 G HA3 0.028 3.988 3.960 -0.000 0.000 0.266 15 G C -1.492 173.175 174.900 -0.389 0.000 1.312 15 G CA -0.678 44.127 45.100 -0.491 0.000 0.922 15 G HN 0.503 nan 8.290 nan 0.000 0.480 16 T N -0.440 113.935 114.554 -0.298 0.000 2.893 16 T HA 0.652 5.002 4.350 -0.000 0.000 0.293 16 T C -1.074 173.563 174.700 -0.105 0.000 1.027 16 T CA -0.396 61.610 62.100 -0.157 0.000 0.988 16 T CB 2.134 70.906 68.868 -0.160 0.000 1.043 16 T HN 0.925 nan 8.240 nan 0.000 0.461 17 V N 3.541 123.420 119.914 -0.059 0.000 2.443 17 V HA 0.487 4.607 4.120 -0.000 0.000 0.293 17 V C -0.575 175.496 176.094 -0.038 0.000 1.021 17 V CA -0.740 61.530 62.300 -0.050 0.000 0.848 17 V CB 1.448 33.247 31.823 -0.040 0.000 0.998 17 V HN 0.775 nan 8.190 nan 0.000 0.424 18 I N 4.714 125.258 120.570 -0.044 0.000 2.304 18 I HA 0.428 4.598 4.170 -0.000 0.000 0.291 18 I C -0.278 175.816 176.117 -0.039 0.000 1.018 18 I CA 0.075 61.355 61.300 -0.033 0.000 1.260 18 I CB 1.182 39.158 38.000 -0.040 0.000 1.390 18 I HN 0.532 nan 8.210 nan 0.000 0.475 19 D N 4.586 124.966 120.400 -0.033 0.000 2.414 19 D HA 0.318 4.958 4.640 -0.000 0.000 0.241 19 D C 0.293 176.559 176.300 -0.057 0.000 1.008 19 D CA -0.157 53.771 54.000 -0.121 0.000 1.001 19 D CB 0.892 41.590 40.800 -0.171 0.000 1.277 19 D HN 0.511 nan 8.370 nan 0.000 0.538 20 H N 0.049 119.116 119.070 -0.004 0.000 2.862 20 H HA -0.166 4.390 4.556 -0.000 0.000 0.290 20 H C -0.214 175.121 175.328 0.011 0.000 1.211 20 H CA 0.471 56.520 56.048 0.001 0.000 1.140 20 H CB -1.849 27.911 29.762 -0.004 0.000 1.341 20 H HN 0.353 nan 8.280 nan 0.000 0.392 21 I N 2.968 123.568 120.570 0.050 0.000 2.416 21 I HA 0.105 4.275 4.170 -0.000 0.000 0.288 21 I C -1.522 174.633 176.117 0.063 0.000 1.051 21 I CA -1.507 59.828 61.300 0.059 0.000 1.375 21 I CB 0.853 38.876 38.000 0.039 0.000 1.407 21 I HN -0.146 nan 8.210 nan 0.000 0.516 22 P HA -0.008 nan 4.420 nan 0.000 0.269 22 P C -0.434 176.906 177.300 0.066 0.000 1.217 22 P CA -0.314 62.828 63.100 0.070 0.000 0.783 22 P CB 0.452 32.196 31.700 0.074 0.000 0.898 23 A N 2.177 125.030 122.820 0.056 0.000 2.483 23 A HA 0.058 4.378 4.320 -0.000 0.000 0.238 23 A C 0.798 178.421 177.584 0.065 0.000 1.070 23 A CA 0.160 52.228 52.037 0.052 0.000 0.770 23 A CB -0.538 18.486 19.000 0.040 0.000 1.008 23 A HN 0.619 nan 8.150 nan 0.000 0.497 24 Q N -0.596 119.246 119.800 0.070 0.000 2.494 24 Q HA -0.165 4.175 4.340 -0.000 0.000 0.266 24 Q C 0.266 176.334 176.000 0.113 0.000 1.053 24 Q CA 1.089 56.946 55.803 0.089 0.000 1.029 24 Q CB -1.365 27.417 28.738 0.073 0.000 1.423 24 Q HN 0.768 nan 8.270 nan 0.000 0.516 25 I N -2.856 117.781 120.570 0.111 0.000 4.624 25 I HA 0.065 4.235 4.170 -0.000 0.000 0.327 25 I C 2.040 178.210 176.117 0.089 0.000 1.295 25 I CA 1.210 62.580 61.300 0.117 0.000 1.267 25 I CB -0.434 37.651 38.000 0.140 0.000 1.249 25 I HN 0.190 nan 8.210 nan 0.000 0.440 26 G N 1.373 110.230 108.800 0.095 0.000 2.480 26 G HA2 -0.332 3.628 3.960 -0.000 0.000 0.216 26 G HA3 -0.332 3.628 3.960 -0.000 0.000 0.216 26 G C 1.579 176.538 174.900 0.098 0.000 1.200 26 G CA 0.849 45.999 45.100 0.084 0.000 0.782 26 G HN 0.281 nan 8.290 nan 0.000 0.554 27 F N 1.602 121.550 119.950 -0.004 0.000 2.095 27 F HA -0.006 4.521 4.527 -0.000 0.000 0.298 27 F C 2.608 178.391 175.800 -0.028 0.000 1.104 27 F CA 2.071 60.063 58.000 -0.013 0.000 1.232 27 F CB -0.340 38.653 39.000 -0.011 0.000 0.987 27 F HN 0.122 nan 8.300 nan 0.000 0.475 28 K N 0.350 120.661 120.400 -0.147 0.000 2.059 28 K HA -0.220 4.100 4.320 -0.000 0.000 0.212 28 K C 2.216 178.625 176.600 -0.318 0.000 1.050 28 K CA 2.099 58.232 56.287 -0.258 0.000 0.927 28 K CB -0.474 31.970 32.500 -0.095 0.000 0.714 28 K HN 0.375 nan 8.250 nan 0.000 0.447 29 L N 0.603 121.725 121.223 -0.167 0.000 2.042 29 L HA -0.235 4.105 4.340 -0.000 0.000 0.210 29 L C 2.366 179.225 176.870 -0.019 0.000 1.076 29 L CA 1.275 56.102 54.840 -0.022 0.000 0.749 29 L CB -0.491 41.583 42.059 0.026 0.000 0.893 29 L HN 0.273 nan 8.230 nan 0.000 0.432 30 L N -1.040 120.108 121.223 -0.126 0.000 2.131 30 L HA -0.168 4.172 4.340 -0.000 0.000 0.210 30 L C 2.599 179.336 176.870 -0.221 0.000 1.092 30 L CA 0.998 55.760 54.840 -0.131 0.000 0.759 30 L CB -0.444 41.552 42.059 -0.105 0.000 0.903 30 L HN 0.190 nan 8.230 nan 0.000 0.435 31 S N -0.102 115.351 115.700 -0.412 0.000 2.336 31 S HA -0.029 4.441 4.470 -0.000 0.000 0.216 31 S C 1.962 176.365 174.600 -0.328 0.000 1.032 31 S CA 0.726 58.689 58.200 -0.395 0.000 0.973 31 S CB -0.441 62.436 63.200 -0.537 0.000 0.888 31 S HN 0.233 nan 8.310 nan 0.000 0.455 32 L N 0.034 120.994 121.223 -0.437 0.000 2.043 32 L HA -0.117 4.223 4.340 -0.000 0.000 0.212 32 L C 1.466 177.897 176.870 -0.733 0.000 1.075 32 L CA 1.570 56.024 54.840 -0.644 0.000 0.752 32 L CB -0.478 40.998 42.059 -0.972 0.000 0.891 32 L HN 0.288 nan 8.230 nan 0.000 0.432 33 F N -0.788 119.057 119.950 -0.176 0.000 2.641 33 F HA 0.149 4.676 4.527 -0.000 0.000 0.302 33 F C 0.814 176.557 175.800 -0.094 0.000 1.098 33 F CA -0.445 57.485 58.000 -0.116 0.000 1.318 33 F CB -0.154 38.780 39.000 -0.110 0.000 1.035 33 F HN -0.139 nan 8.300 nan 0.000 0.551 34 K N 0.515 120.900 120.400 -0.026 0.000 3.078 34 K HA -0.239 4.080 4.320 -0.000 0.000 0.261 34 K C 0.894 177.495 176.600 0.001 0.000 0.947 34 K CA 0.094 56.364 56.287 -0.028 0.000 0.702 34 K CB -1.762 30.725 32.500 -0.022 0.000 1.318 34 K HN 0.474 nan 8.250 nan 0.000 0.473 35 L N -0.375 120.853 121.223 0.009 0.000 2.191 35 L HA -0.169 4.171 4.340 -0.000 0.000 0.212 35 L C 2.458 179.321 176.870 -0.012 0.000 1.103 35 L CA 1.996 56.838 54.840 0.003 0.000 0.769 35 L CB -0.645 41.414 42.059 -0.000 0.000 0.908 35 L HN 0.548 nan 8.230 nan 0.000 0.438 36 T N -4.196 110.349 114.554 -0.015 0.000 3.129 36 T HA 0.003 4.353 4.350 -0.000 0.000 0.251 36 T C 0.759 175.454 174.700 -0.009 0.000 1.117 36 T CA -0.075 62.019 62.100 -0.009 0.000 1.034 36 T CB -0.227 68.641 68.868 0.001 0.000 0.968 36 T HN 0.258 nan 8.240 nan 0.000 0.526 37 E N 1.850 122.044 120.200 -0.010 0.000 1.979 37 E HA 0.354 4.704 4.350 -0.000 0.000 0.285 37 E C -0.308 176.288 176.600 -0.007 0.000 1.188 37 E CA -0.282 56.114 56.400 -0.007 0.000 1.214 37 E CB 0.167 29.863 29.700 -0.007 0.000 1.210 37 E HN 0.348 nan 8.360 nan 0.000 0.477 38 T N -0.040 114.508 114.554 -0.009 0.000 2.786 38 T HA 0.056 4.405 4.350 -0.000 0.000 0.316 38 T C -0.729 173.964 174.700 -0.013 0.000 1.503 38 T CA -0.748 61.344 62.100 -0.012 0.000 1.019 38 T CB 1.116 69.972 68.868 -0.021 0.000 1.415 38 T HN 0.276 nan 8.240 nan 0.000 0.496 39 D N 0.708 121.100 120.400 -0.013 0.000 2.379 39 D HA 0.084 4.724 4.640 -0.000 0.000 0.208 39 D C 0.310 176.600 176.300 -0.018 0.000 1.065 39 D CA -0.122 53.871 54.000 -0.012 0.000 0.848 39 D CB 0.254 41.050 40.800 -0.007 0.000 0.949 39 D HN 0.337 nan 8.370 nan 0.000 0.509 40 Q N 1.369 121.153 119.800 -0.027 0.000 2.392 40 Q HA 0.118 4.457 4.340 -0.000 0.000 0.262 40 Q C 0.273 176.250 176.000 -0.039 0.000 1.003 40 Q CA -0.047 55.733 55.803 -0.039 0.000 0.888 40 Q CB 1.173 29.875 28.738 -0.061 0.000 1.260 40 Q HN 0.204 nan 8.270 nan 0.000 0.435 41 R N 1.707 122.183 120.500 -0.040 0.000 2.522 41 R HA 0.229 4.569 4.340 -0.000 0.000 0.284 41 R C -0.451 175.823 176.300 -0.045 0.000 1.032 41 R CA 0.294 56.373 56.100 -0.036 0.000 1.049 41 R CB 0.173 30.453 30.300 -0.033 0.000 0.956 41 R HN 0.516 nan 8.270 nan 0.000 0.422 42 I N 2.464 123.014 120.570 -0.033 0.000 2.689 42 I HA 0.326 4.496 4.170 -0.000 0.000 0.299 42 I C -0.581 175.522 176.117 -0.023 0.000 1.059 42 I CA -0.756 60.523 61.300 -0.034 0.000 1.055 42 I CB 2.727 40.712 38.000 -0.026 0.000 1.243 42 I HN 0.566 nan 8.210 nan 0.000 0.425 43 T N 5.809 120.348 114.554 -0.025 0.000 2.928 43 T HA 0.588 4.938 4.350 -0.000 0.000 0.296 43 T C -0.664 174.028 174.700 -0.013 0.000 1.000 43 T CA -0.393 61.698 62.100 -0.016 0.000 0.989 43 T CB 1.320 70.178 68.868 -0.017 0.000 1.005 43 T HN 0.150 nan 8.240 nan 0.000 0.442 44 I N 2.111 122.680 120.570 -0.002 0.000 2.569 44 I HA 0.731 4.901 4.170 -0.000 0.000 0.296 44 I C 0.531 176.650 176.117 0.003 0.000 1.028 44 I CA -0.952 60.351 61.300 0.005 0.000 1.082 44 I CB 1.645 39.660 38.000 0.026 0.000 1.264 44 I HN 0.804 nan 8.210 nan 0.000 0.429 45 G N 6.186 114.986 108.800 0.001 0.000 2.723 45 G HA2 0.700 4.660 3.960 -0.000 0.000 0.295 45 G HA3 0.700 4.660 3.960 -0.000 0.000 0.295 45 G C -1.237 173.664 174.900 0.002 0.000 1.464 45 G CA -0.385 44.713 45.100 -0.003 0.000 1.012 45 G HN 0.406 nan 8.290 nan 0.000 0.522 46 L N 1.956 123.183 121.223 0.006 0.000 2.362 46 L HA 0.489 4.829 4.340 -0.000 0.000 0.271 46 L C 0.037 176.910 176.870 0.004 0.000 1.002 46 L CA -1.162 53.685 54.840 0.011 0.000 0.818 46 L CB 1.953 44.022 42.059 0.017 0.000 1.298 46 L HN 0.550 nan 8.230 nan 0.000 0.420 47 N N 1.331 120.036 118.700 0.009 0.000 2.754 47 N HA -0.144 4.596 4.740 -0.000 0.000 0.248 47 N C -0.780 174.733 175.510 0.003 0.000 1.093 47 N CA 0.509 53.563 53.050 0.007 0.000 0.699 47 N CB -0.738 37.751 38.487 0.003 0.000 1.016 47 N HN 0.342 nan 8.380 nan 0.000 0.552 48 L N 0.921 122.144 121.223 -0.000 0.000 2.439 48 L HA 0.469 4.809 4.340 -0.000 0.000 0.261 48 L C -1.490 175.381 176.870 0.001 0.000 1.153 48 L CA -0.982 53.856 54.840 -0.004 0.000 0.808 48 L CB 0.431 42.481 42.059 -0.015 0.000 1.126 48 L HN -0.001 nan 8.230 nan 0.000 0.460 49 P HA 0.239 nan 4.420 nan 0.000 0.281 49 P C -1.154 176.154 177.300 0.014 0.000 1.249 49 P CA -0.282 62.825 63.100 0.012 0.000 0.810 49 P CB 1.742 33.451 31.700 0.015 0.000 1.008 50 S N -0.176 115.540 115.700 0.027 0.000 2.618 50 S HA 0.612 5.082 4.470 -0.000 0.000 0.277 50 S C 0.685 175.316 174.600 0.052 0.000 1.138 50 S CA -0.537 57.690 58.200 0.044 0.000 0.844 50 S CB 1.122 64.364 63.200 0.069 0.000 1.127 50 S HN 0.434 nan 8.310 nan 0.000 0.474 51 G N 0.115 108.952 108.800 0.061 0.000 3.262 51 G HA2 0.324 4.284 3.960 -0.000 0.000 0.228 51 G HA3 0.324 4.284 3.960 -0.000 0.000 0.228 51 G C 0.615 175.540 174.900 0.042 0.000 1.197 51 G CA 0.261 45.390 45.100 0.048 0.000 0.819 51 G HN 0.858 nan 8.290 nan 0.000 0.531 52 E N -1.033 119.196 120.200 0.049 0.000 2.671 52 E HA 0.091 4.440 4.350 -0.000 0.000 0.204 52 E C 0.919 177.542 176.600 0.038 0.000 0.940 52 E CA -0.040 56.380 56.400 0.034 0.000 1.328 52 E CB -0.406 29.304 29.700 0.016 0.000 1.214 52 E HN 0.473 nan 8.360 nan 0.000 0.624 53 M N -0.204 119.426 119.600 0.050 0.000 2.163 53 M HA 0.370 4.849 4.480 -0.000 0.000 0.356 53 M C 1.261 177.584 176.300 0.038 0.000 0.863 53 M CA 0.473 55.801 55.300 0.048 0.000 1.113 53 M CB 1.996 34.637 32.600 0.068 0.000 2.038 53 M HN 0.186 nan 8.290 nan 0.000 0.691 54 G N 1.889 110.711 108.800 0.035 0.000 4.526 54 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.217 54 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.217 54 G C 0.212 175.128 174.900 0.027 0.000 1.428 54 G CA -0.055 45.061 45.100 0.028 0.000 0.928 54 G HN 0.295 nan 8.290 nan 0.000 0.639 55 R N 1.195 121.712 120.500 0.028 0.000 2.807 55 R HA 0.757 5.097 4.340 -0.000 0.000 0.276 55 R C 0.054 176.372 176.300 0.029 0.000 0.979 55 R CA -0.092 56.023 56.100 0.024 0.000 0.928 55 R CB 1.803 32.116 30.300 0.022 0.000 1.191 55 R HN 0.963 nan 8.270 nan 0.000 0.471 56 K N -0.191 120.220 120.400 0.018 0.000 2.579 56 K HA 0.490 4.810 4.320 -0.000 0.000 0.284 56 K C -1.487 175.113 176.600 0.001 0.000 0.990 56 K CA -0.878 55.418 56.287 0.015 0.000 0.880 56 K CB 1.707 34.208 32.500 0.003 0.000 1.488 56 K HN 0.149 nan 8.250 nan 0.000 0.425 57 D N 0.996 121.399 120.400 0.005 0.000 2.350 57 D HA 0.517 5.157 4.640 -0.000 0.000 0.245 57 D C -1.298 174.988 176.300 -0.022 0.000 1.036 57 D CA -0.390 53.612 54.000 0.004 0.000 0.848 57 D CB 1.982 42.802 40.800 0.033 0.000 1.307 57 D HN 0.512 nan 8.370 nan 0.000 0.469 58 L N 1.901 123.107 121.223 -0.028 0.000 2.401 58 L HA 0.638 4.978 4.340 -0.000 0.000 0.266 58 L C -1.556 175.298 176.870 -0.027 0.000 0.991 58 L CA -0.506 54.305 54.840 -0.047 0.000 0.818 58 L CB 1.571 43.586 42.059 -0.073 0.000 1.321 58 L HN 0.345 nan 8.230 nan 0.000 0.413 59 I N 3.814 124.365 120.570 -0.032 0.000 2.569 59 I HA 0.436 4.606 4.170 -0.000 0.000 0.290 59 I C -0.987 175.104 176.117 -0.043 0.000 1.088 59 I CA -0.537 60.746 61.300 -0.028 0.000 1.047 59 I CB 2.114 40.100 38.000 -0.024 0.000 1.237 59 I HN 0.456 nan 8.210 nan 0.000 0.421 60 K N 7.050 127.423 120.400 -0.045 0.000 2.463 60 K HA 0.712 5.032 4.320 -0.000 0.000 0.255 60 K C -1.275 175.281 176.600 -0.072 0.000 0.942 60 K CA -0.454 55.797 56.287 -0.061 0.000 0.814 60 K CB 2.323 34.792 32.500 -0.052 0.000 1.122 60 K HN 0.451 nan 8.250 nan 0.000 0.425 61 I N 3.284 123.792 120.570 -0.103 0.000 2.439 61 I HA 0.148 4.318 4.170 -0.000 0.000 0.285 61 I C 0.107 176.116 176.117 -0.179 0.000 1.021 61 I CA -0.792 60.435 61.300 -0.121 0.000 1.091 61 I CB 1.657 39.582 38.000 -0.124 0.000 1.242 61 I HN 0.636 nan 8.210 nan 0.000 0.439 62 E N 4.680 124.785 120.200 -0.159 0.000 2.283 62 E HA 0.399 4.749 4.350 -0.000 0.000 0.271 62 E C -0.393 176.070 176.600 -0.227 0.000 1.031 62 E CA -0.668 55.612 56.400 -0.200 0.000 0.868 62 E CB 0.820 30.434 29.700 -0.143 0.000 1.094 62 E HN 0.598 nan 8.360 nan 0.000 0.401 63 N N -0.563 117.964 118.700 -0.289 0.000 2.747 63 N HA -0.140 4.600 4.740 -0.000 0.000 0.249 63 N C -1.519 173.781 175.510 -0.349 0.000 1.107 63 N CA 1.596 54.515 53.050 -0.218 0.000 0.707 63 N CB -1.133 37.312 38.487 -0.070 0.000 1.054 63 N HN 0.595 nan 8.380 nan 0.000 0.555 64 T N -0.088 114.029 114.554 -0.728 0.000 2.921 64 T HA 0.672 5.022 4.350 -0.000 0.000 0.297 64 T C -0.759 173.372 174.700 -0.948 0.000 1.013 64 T CA -0.476 61.281 62.100 -0.572 0.000 0.990 64 T CB 1.207 69.903 68.868 -0.288 0.000 1.023 64 T HN 0.086 nan 8.240 nan 0.000 0.447 65 F N 1.397 121.332 119.950 -0.025 0.000 2.577 65 F HA 0.698 5.225 4.527 -0.000 0.000 0.318 65 F C -0.415 175.368 175.800 -0.028 0.000 1.065 65 F CA -1.321 56.663 58.000 -0.027 0.000 0.929 65 F CB 1.493 40.480 39.000 -0.023 0.000 1.237 65 F HN 0.186 nan 8.300 nan 0.000 0.468 66 L N 1.846 123.150 121.223 0.135 0.000 2.341 66 L HA 0.517 4.857 4.340 -0.000 0.000 0.278 66 L C -0.023 176.880 176.870 0.055 0.000 1.005 66 L CA -0.832 54.039 54.840 0.052 0.000 0.818 66 L CB 2.070 44.123 42.059 -0.009 0.000 1.259 66 L HN 0.783 nan 8.230 nan 0.000 0.418 67 S N 0.677 116.397 115.700 0.033 0.000 2.608 67 S HA 0.088 4.558 4.470 -0.000 0.000 0.261 67 S C 1.029 175.633 174.600 0.007 0.000 1.314 67 S CA -0.675 57.538 58.200 0.022 0.000 0.992 67 S CB 0.945 64.156 63.200 0.018 0.000 0.935 67 S HN 0.702 nan 8.310 nan 0.000 0.564 68 E N 1.133 121.336 120.200 0.005 0.000 2.204 68 E HA -0.208 4.142 4.350 -0.000 0.000 0.195 68 E C 0.665 177.262 176.600 -0.005 0.000 0.990 68 E CA 1.509 57.908 56.400 -0.001 0.000 0.821 68 E CB -0.877 28.823 29.700 -0.000 0.000 0.750 68 E HN 0.796 nan 8.360 nan 0.000 0.477 69 D N 1.484 121.884 120.400 -0.000 0.000 2.103 69 D HA -0.122 4.518 4.640 -0.000 0.000 0.199 69 D C 2.090 178.385 176.300 -0.009 0.000 0.978 69 D CA 1.298 55.300 54.000 0.003 0.000 0.829 69 D CB -0.163 40.645 40.800 0.013 0.000 0.981 69 D HN 0.269 nan 8.370 nan 0.000 0.464 70 Q N 0.278 120.066 119.800 -0.020 0.000 2.167 70 Q HA -0.051 4.289 4.340 -0.000 0.000 0.202 70 Q C 2.117 178.048 176.000 -0.116 0.000 0.970 70 Q CA 0.701 56.467 55.803 -0.061 0.000 0.855 70 Q CB 0.105 28.812 28.738 -0.051 0.000 0.911 70 Q HN 0.201 nan 8.270 nan 0.000 0.438 71 V N 1.456 121.325 119.914 -0.075 0.000 2.548 71 V HA -0.181 3.939 4.120 -0.000 0.000 0.249 71 V C 1.338 177.391 176.094 -0.068 0.000 1.055 71 V CA 1.589 63.841 62.300 -0.080 0.000 1.065 71 V CB -0.291 31.508 31.823 -0.040 0.000 0.681 71 V HN 0.271 nan 8.190 nan 0.000 0.462 72 D N -0.457 119.918 120.400 -0.041 0.000 2.219 72 D HA -0.112 4.528 4.640 -0.000 0.000 0.205 72 D C 2.243 178.536 176.300 -0.012 0.000 0.970 72 D CA 0.678 54.666 54.000 -0.020 0.000 0.851 72 D CB -0.102 40.696 40.800 -0.004 0.000 0.943 72 D HN 0.329 nan 8.370 nan 0.000 0.488 73 Q N -0.118 119.662 119.800 -0.034 0.000 2.436 73 Q HA 0.020 4.360 4.340 -0.000 0.000 0.209 73 Q C 2.031 178.035 176.000 0.007 0.000 0.965 73 Q CA 0.320 56.131 55.803 0.015 0.000 0.910 73 Q CB 0.087 28.829 28.738 0.007 0.000 0.980 73 Q HN 0.421 nan 8.270 nan 0.000 0.491 74 L N -0.970 120.195 121.223 -0.097 0.000 2.509 74 L HA 0.155 4.495 4.340 -0.000 0.000 0.222 74 L C 2.215 179.157 176.870 0.119 0.000 1.123 74 L CA 0.383 55.222 54.840 -0.001 0.000 0.856 74 L CB -0.560 41.430 42.059 -0.116 0.000 0.985 74 L HN -0.035 nan 8.230 nan 0.000 0.456 75 A N 0.931 123.776 122.820 0.042 0.000 1.927 75 A HA -0.240 4.080 4.320 -0.000 0.000 0.220 75 A C 2.301 179.849 177.584 -0.061 0.000 1.185 75 A CA 1.810 53.844 52.037 -0.004 0.000 0.639 75 A CB -0.703 18.283 19.000 -0.024 0.000 0.820 75 A HN 0.427 nan 8.150 nan 0.000 0.451 76 L N -2.286 118.861 121.223 -0.126 0.000 2.201 76 L HA -0.161 4.179 4.340 -0.000 0.000 0.212 76 L C 2.222 178.788 176.870 -0.505 0.000 1.105 76 L CA 1.201 55.809 54.840 -0.388 0.000 0.775 76 L CB -0.201 41.520 42.059 -0.563 0.000 0.913 76 L HN 0.622 nan 8.230 nan 0.000 0.440 77 Y N -1.324 118.998 120.300 0.038 0.000 2.500 77 Y HA 0.296 4.846 4.550 -0.000 0.000 0.284 77 Y C 1.202 177.125 175.900 0.037 0.000 1.118 77 Y CA 0.268 58.400 58.100 0.053 0.000 1.241 77 Y CB 0.174 38.696 38.460 0.103 0.000 1.171 77 Y HN -0.015 nan 8.280 nan 0.000 0.540 78 A N 0.980 123.901 122.820 0.169 0.000 3.216 78 A HA 0.367 4.687 4.320 -0.000 0.000 0.321 78 A C -2.053 175.562 177.584 0.052 0.000 1.042 78 A CA -1.130 50.968 52.037 0.101 0.000 0.838 78 A CB 0.079 19.140 19.000 0.102 0.000 1.136 78 A HN -0.007 nan 8.150 nan 0.000 0.483 79 P HA -0.207 nan 4.420 nan 0.000 0.218 79 P C 0.499 177.800 177.300 0.000 0.000 1.146 79 P CA 1.506 64.603 63.100 -0.005 0.000 0.813 79 P CB 0.248 31.932 31.700 -0.026 0.000 0.778 80 Q N -1.112 118.696 119.800 0.013 0.000 2.175 80 Q HA 0.525 4.865 4.340 -0.000 0.000 0.225 80 Q C 0.538 176.557 176.000 0.031 0.000 0.837 80 Q CA -0.882 54.924 55.803 0.005 0.000 1.032 80 Q CB -0.673 28.062 28.738 -0.005 0.000 1.137 80 Q HN 0.089 nan 8.270 nan 0.000 0.483 81 A N 0.554 123.406 122.820 0.053 0.000 2.327 81 A HA 0.701 5.020 4.320 -0.000 0.000 0.255 81 A C 0.363 177.994 177.584 0.078 0.000 1.099 81 A CA 0.481 52.573 52.037 0.092 0.000 0.801 81 A CB -0.115 18.922 19.000 0.062 0.000 1.062 81 A HN 0.529 nan 8.150 nan 0.000 0.496 82 T N 0.234 114.861 114.554 0.123 0.000 2.815 82 T HA 0.555 4.905 4.350 -0.000 0.000 0.289 82 T C -0.589 174.145 174.700 0.056 0.000 1.000 82 T CA -0.483 61.674 62.100 0.094 0.000 0.958 82 T CB 0.476 69.448 68.868 0.174 0.000 0.944 82 T HN 0.655 nan 8.240 nan 0.000 0.442 83 V N 4.948 124.877 119.914 0.026 0.000 2.407 83 V HA 0.424 4.544 4.120 -0.000 0.000 0.278 83 V C -0.275 175.831 176.094 0.021 0.000 1.037 83 V CA -1.035 61.270 62.300 0.010 0.000 0.900 83 V CB 1.203 33.022 31.823 -0.006 0.000 0.983 83 V HN 0.875 nan 8.190 nan 0.000 0.459 84 N N 4.745 123.456 118.700 0.019 0.000 2.342 84 N HA 0.475 5.215 4.740 -0.000 0.000 0.293 84 N C -0.644 174.889 175.510 0.039 0.000 1.026 84 N CA -0.613 52.454 53.050 0.029 0.000 0.857 84 N CB 2.785 41.286 38.487 0.022 0.000 1.256 84 N HN 0.618 nan 8.380 nan 0.000 0.484 85 R N 2.530 123.072 120.500 0.071 0.000 2.828 85 R HA 0.621 4.961 4.340 -0.000 0.000 0.264 85 R C -0.054 176.338 176.300 0.154 0.000 1.022 85 R CA -0.265 55.917 56.100 0.138 0.000 1.021 85 R CB 1.428 31.845 30.300 0.195 0.000 1.163 85 R HN 0.707 nan 8.270 nan 0.000 0.494 86 I N 0.354 121.100 120.570 0.293 0.000 9.105 86 I HA -0.348 3.822 4.170 -0.000 0.000 0.309 86 I C -0.579 175.627 176.117 0.149 0.000 1.903 86 I CA 0.652 62.132 61.300 0.301 0.000 2.022 86 I CB -0.265 37.822 38.000 0.145 0.000 3.953 86 I HN 0.893 nan 8.210 nan 0.000 0.194 87 D N 2.591 123.076 120.400 0.141 0.000 2.383 87 D HA 0.006 4.645 4.640 -0.000 0.000 0.233 87 D C 0.146 176.474 176.300 0.047 0.000 1.233 87 D CA 0.896 54.939 54.000 0.072 0.000 0.881 87 D CB 0.207 41.038 40.800 0.051 0.000 1.212 87 D HN 0.529 nan 8.370 nan 0.000 0.467 88 N N 2.272 121.002 118.700 0.050 0.000 2.726 88 N HA -0.285 4.455 4.740 -0.000 0.000 0.287 88 N C -0.265 175.375 175.510 0.217 0.000 1.052 88 N CA 0.766 53.904 53.050 0.146 0.000 0.805 88 N CB -0.839 37.725 38.487 0.128 0.000 0.944 88 N HN 0.509 nan 8.380 nan 0.000 0.574 89 Y N -3.323 116.999 120.300 0.036 0.000 4.230 89 Y HA -0.331 4.219 4.550 -0.000 0.000 0.210 89 Y C 0.884 176.804 175.900 0.033 0.000 1.077 89 Y CA 1.741 59.861 58.100 0.032 0.000 1.655 89 Y CB -1.017 37.458 38.460 0.025 0.000 1.535 89 Y HN 0.498 nan 8.280 nan 0.000 0.614 90 E N -1.179 119.091 120.200 0.117 0.000 2.314 90 E HA 0.558 4.908 4.350 -0.000 0.000 0.272 90 E C -0.867 175.771 176.600 0.062 0.000 0.884 90 E CA -0.925 55.529 56.400 0.089 0.000 0.753 90 E CB 1.605 31.357 29.700 0.086 0.000 1.213 90 E HN -0.142 nan 8.360 nan 0.000 0.432 91 V N 4.686 124.633 119.914 0.055 0.000 2.415 91 V HA -0.021 4.099 4.120 -0.000 0.000 0.252 91 V C 1.219 177.338 176.094 0.041 0.000 1.043 91 V CA 0.490 62.818 62.300 0.046 0.000 1.149 91 V CB 0.072 31.919 31.823 0.039 0.000 1.143 91 V HN 0.618 nan 8.190 nan 0.000 0.478 92 V N 4.168 124.108 119.914 0.042 0.000 3.506 92 V HA 0.425 4.545 4.120 -0.000 0.000 0.263 92 V C 1.091 177.198 176.094 0.022 0.000 1.203 92 V CA 1.260 63.577 62.300 0.027 0.000 1.133 92 V CB 0.197 32.029 31.823 0.016 0.000 0.802 92 V HN 0.827 nan 8.190 nan 0.000 0.459 93 G N 0.259 109.079 108.800 0.033 0.000 2.731 93 G HA2 0.531 4.491 3.960 -0.000 0.000 0.298 93 G HA3 0.531 4.491 3.960 -0.000 0.000 0.298 93 G C -1.530 173.389 174.900 0.032 0.000 1.424 93 G CA -0.505 44.611 45.100 0.028 0.000 1.029 93 G HN 0.012 nan 8.290 nan 0.000 0.518 94 K N 0.852 121.265 120.400 0.023 0.000 2.471 94 K HA 0.684 5.004 4.320 -0.000 0.000 0.252 94 K C -0.858 175.750 176.600 0.014 0.000 0.938 94 K CA -0.494 55.806 56.287 0.022 0.000 0.796 94 K CB 1.858 34.370 32.500 0.019 0.000 1.161 94 K HN 0.761 nan 8.250 nan 0.000 0.425 95 S N 2.841 118.549 115.700 0.014 0.000 2.564 95 S HA 0.640 5.110 4.470 -0.000 0.000 0.274 95 S C -0.984 173.618 174.600 0.004 0.000 1.124 95 S CA -1.073 57.131 58.200 0.006 0.000 0.869 95 S CB 2.235 65.438 63.200 0.005 0.000 1.105 95 S HN 0.619 nan 8.310 nan 0.000 0.472 96 R N 0.749 121.247 120.500 -0.003 0.000 2.604 96 R HA 0.695 5.034 4.340 -0.000 0.000 0.287 96 R C -3.018 173.277 176.300 -0.008 0.000 0.970 96 R CA -2.044 54.053 56.100 -0.005 0.000 0.946 96 R CB 0.711 31.003 30.300 -0.012 0.000 1.127 96 R HN 0.453 nan 8.270 nan 0.000 0.473 97 P HA 0.134 nan 4.420 nan 0.000 0.267 97 P C -1.039 176.252 177.300 -0.015 0.000 1.209 97 P CA 0.263 63.355 63.100 -0.014 0.000 0.763 97 P CB 1.029 32.722 31.700 -0.011 0.000 0.816 98 S N 2.421 118.112 115.700 -0.014 0.000 2.651 98 S HA 0.404 4.874 4.470 -0.000 0.000 0.291 98 S C -0.241 174.350 174.600 -0.015 0.000 1.141 98 S CA -0.665 57.526 58.200 -0.014 0.000 1.027 98 S CB 0.640 63.835 63.200 -0.010 0.000 1.043 98 S HN 0.304 nan 8.310 nan 0.000 0.530 99 L N 4.816 126.028 121.223 -0.019 0.000 2.360 99 L HA 0.360 4.700 4.340 -0.000 0.000 0.276 99 L C -1.972 174.894 176.870 -0.007 0.000 1.121 99 L CA -1.315 53.511 54.840 -0.023 0.000 0.845 99 L CB 0.121 42.159 42.059 -0.034 0.000 1.143 99 L HN 0.390 nan 8.230 nan 0.000 0.452 100 P HA 0.176 nan 4.420 nan 0.000 0.276 100 P C -0.537 176.777 177.300 0.022 0.000 1.261 100 P CA -0.320 62.790 63.100 0.018 0.000 0.800 100 P CB 0.752 32.472 31.700 0.034 0.000 1.066 101 E N -0.373 119.842 120.200 0.025 0.000 2.299 101 E HA 0.048 4.397 4.350 -0.000 0.000 0.193 101 E C 0.936 177.561 176.600 0.043 0.000 0.998 101 E CA 0.840 57.256 56.400 0.027 0.000 0.851 101 E CB -0.085 29.626 29.700 0.019 0.000 0.795 101 E HN 0.378 nan 8.360 nan 0.000 0.492 102 R N -0.122 120.411 120.500 0.055 0.000 2.643 102 R HA 0.559 4.899 4.340 -0.000 0.000 0.269 102 R C -1.626 174.738 176.300 0.107 0.000 1.037 102 R CA -0.485 55.663 56.100 0.079 0.000 0.894 102 R CB 1.225 31.557 30.300 0.054 0.000 1.238 102 R HN -0.013 nan 8.270 nan 0.000 0.459 103 I N 3.303 123.967 120.570 0.158 0.000 2.468 103 I HA 0.341 4.511 4.170 -0.000 0.000 0.285 103 I C -0.993 175.260 176.117 0.227 0.000 1.039 103 I CA -0.789 60.624 61.300 0.188 0.000 1.074 103 I CB 1.994 40.105 38.000 0.184 0.000 1.228 103 I HN 0.477 nan 8.210 nan 0.000 0.436 104 D N 4.368 124.880 120.400 0.186 0.000 2.299 104 D HA 0.419 5.059 4.640 -0.000 0.000 0.243 104 D C 0.419 176.811 176.300 0.153 0.000 0.982 104 D CA -0.337 53.763 54.000 0.167 0.000 0.924 104 D CB 1.770 42.639 40.800 0.115 0.000 1.238 104 D HN 0.643 nan 8.370 nan 0.000 0.484 105 N N -1.239 117.542 118.700 0.134 0.000 2.282 105 N HA -0.296 4.444 4.740 -0.000 0.000 0.222 105 N C 1.241 176.778 175.510 0.046 0.000 0.937 105 N CA 1.783 54.884 53.050 0.085 0.000 2.775 105 N CB -0.894 37.629 38.487 0.059 0.000 0.817 105 N HN 0.320 nan 8.380 nan 0.000 0.463 106 V N -1.472 118.457 119.914 0.024 0.000 3.052 106 V HA 0.320 4.440 4.120 -0.000 0.000 0.254 106 V C 0.932 177.027 176.094 0.001 0.000 1.100 106 V CA 0.595 62.849 62.300 -0.076 0.000 1.112 106 V CB -0.286 31.362 31.823 -0.292 0.000 0.738 106 V HN 0.226 nan 8.190 nan 0.000 0.469 107 L N 0.596 121.871 121.223 0.085 0.000 2.439 107 L HA 0.568 4.908 4.340 -0.000 0.000 0.259 107 L C -0.378 176.579 176.870 0.145 0.000 1.129 107 L CA -0.613 54.253 54.840 0.043 0.000 0.803 107 L CB 1.531 43.501 42.059 -0.149 0.000 1.161 107 L HN -0.043 nan 8.230 nan 0.000 0.462 108 V N 0.327 120.293 119.914 0.088 0.000 2.531 108 V HA 0.158 4.278 4.120 -0.000 0.000 0.301 108 V C -0.283 175.942 176.094 0.218 0.000 1.034 108 V CA -0.780 61.627 62.300 0.179 0.000 0.865 108 V CB 1.777 33.658 31.823 0.098 0.000 0.995 108 V HN 0.887 nan 8.190 nan 0.000 0.424 109 C N 8.151 127.687 119.300 0.394 0.000 2.648 109 C HA 0.245 4.705 4.460 -0.000 0.000 0.415 109 C C -0.511 174.568 174.990 0.149 0.000 1.366 109 C CA -0.770 58.459 59.018 0.350 0.000 1.756 109 C CB 0.418 28.287 27.740 0.214 0.000 2.549 109 C HN 0.824 nan 8.230 nan 0.000 0.597 110 P HA -0.055 nan 4.420 nan 0.000 0.223 110 P C 0.069 177.294 177.300 -0.125 0.000 1.151 110 P CA 0.818 63.735 63.100 -0.305 0.000 0.787 110 P CB -0.210 31.073 31.700 -0.694 0.000 0.788 111 N N 0.345 119.031 118.700 -0.025 0.000 2.416 111 N HA -0.033 4.707 4.740 -0.000 0.000 0.271 111 N C 1.027 176.705 175.510 0.279 0.000 1.245 111 N CA 0.384 53.556 53.050 0.203 0.000 0.940 111 N CB 0.149 38.838 38.487 0.336 0.000 1.175 111 N HN -0.047 nan 8.380 nan 0.000 0.483 112 S N 2.726 118.529 115.700 0.171 0.000 2.442 112 S HA -0.157 4.313 4.470 -0.000 0.000 0.236 112 S C 1.292 176.013 174.600 0.203 0.000 1.007 112 S CA 0.805 59.087 58.200 0.137 0.000 0.965 112 S CB -0.164 63.054 63.200 0.032 0.000 0.773 112 S HN 0.636 nan 8.310 nan 0.000 0.504 113 N N 0.420 119.219 118.700 0.165 0.000 2.322 113 N HA 0.148 4.888 4.740 -0.000 0.000 0.194 113 N C -0.131 175.439 175.510 0.100 0.000 1.126 113 N CA -0.267 52.855 53.050 0.120 0.000 0.845 113 N CB -0.120 38.419 38.487 0.086 0.000 0.976 113 N HN 0.510 nan 8.380 nan 0.000 0.475 114 C N 0.167 119.528 119.300 0.102 0.000 2.637 114 C HA 0.187 4.647 4.460 -0.000 0.000 0.418 114 C C 2.198 177.123 174.990 -0.110 0.000 1.319 114 C CA -0.707 58.287 59.018 -0.039 0.000 1.949 114 C CB -0.965 26.662 27.740 -0.187 0.000 2.639 114 C HN 0.504 nan 8.230 nan 0.000 0.594 115 I N 4.443 124.948 120.570 -0.108 0.000 2.614 115 I HA -0.097 4.073 4.170 -0.000 0.000 0.258 115 I C 2.475 178.430 176.117 -0.269 0.000 1.189 115 I CA 2.136 63.352 61.300 -0.140 0.000 1.462 115 I CB -0.044 37.881 38.000 -0.124 0.000 1.092 115 I HN 0.912 nan 8.210 nan 0.000 0.442 116 S N -0.640 114.808 115.700 -0.421 0.000 2.402 116 S HA -0.313 4.157 4.470 -0.000 0.000 0.233 116 S C 1.952 176.395 174.600 -0.262 0.000 1.030 116 S CA 1.736 59.645 58.200 -0.485 0.000 1.003 116 S CB -1.219 61.725 63.200 -0.426 0.000 0.813 116 S HN 0.666 nan 8.310 nan 0.000 0.477 117 H N 1.871 120.891 119.070 -0.083 0.000 2.321 117 H HA 0.160 4.716 4.556 -0.000 0.000 0.300 117 H C 2.249 177.543 175.328 -0.056 0.000 1.087 117 H CA 1.139 57.156 56.048 -0.051 0.000 1.319 117 H CB -0.237 29.509 29.762 -0.027 0.000 1.379 117 H HN 0.610 nan 8.280 nan 0.000 0.501 118 A N 0.601 123.453 122.820 0.053 0.000 2.337 118 A HA 0.060 4.380 4.320 -0.000 0.000 0.227 118 A C 0.103 177.672 177.584 -0.025 0.000 1.259 118 A CA 0.068 52.113 52.037 0.013 0.000 0.870 118 A CB 0.262 19.267 19.000 0.008 0.000 0.927 118 A HN 0.228 nan 8.150 nan 0.000 0.497 119 E N 0.323 120.487 120.200 -0.060 0.000 2.277 119 E HA 0.290 4.640 4.350 -0.000 0.000 0.266 119 E C -2.625 173.927 176.600 -0.081 0.000 0.901 119 E CA -2.157 54.193 56.400 -0.084 0.000 0.782 119 E CB 1.313 30.931 29.700 -0.137 0.000 1.228 119 E HN -0.009 nan 8.360 nan 0.000 0.424 120 P HA -0.001 nan 4.420 nan 0.000 0.251 120 P C -0.061 177.215 177.300 -0.040 0.000 1.624 120 P CA 0.293 63.371 63.100 -0.038 0.000 0.907 120 P CB -0.510 31.175 31.700 -0.024 0.000 1.867 121 V N -3.477 116.396 119.914 -0.068 0.000 3.001 121 V HA 0.658 4.778 4.120 -0.000 0.000 0.314 121 V C -0.118 175.974 176.094 -0.003 0.000 1.099 121 V CA -1.052 61.220 62.300 -0.047 0.000 0.989 121 V CB 1.987 33.703 31.823 -0.179 0.000 1.040 121 V HN -0.054 nan 8.190 nan 0.000 0.434 122 S N 2.070 117.814 115.700 0.073 0.000 2.508 122 S HA 0.576 5.046 4.470 -0.000 0.000 0.284 122 S C 0.342 175.040 174.600 0.163 0.000 1.192 122 S CA -0.175 58.080 58.200 0.093 0.000 1.070 122 S CB 1.250 64.501 63.200 0.086 0.000 1.004 122 S HN 1.392 nan 8.310 nan 0.000 0.493 123 S N 2.454 118.243 115.700 0.149 0.000 2.573 123 S HA 0.456 4.926 4.470 -0.000 0.000 0.277 123 S C 0.037 174.725 174.600 0.147 0.000 1.346 123 S CA -0.508 57.803 58.200 0.185 0.000 1.034 123 S CB 0.876 64.238 63.200 0.270 0.000 0.879 123 S HN 0.541 nan 8.310 nan 0.000 0.528 124 S N 1.068 116.747 115.700 -0.035 0.000 2.603 124 S HA 0.663 5.133 4.470 -0.000 0.000 0.274 124 S C -1.839 172.543 174.600 -0.364 0.000 1.168 124 S CA -0.742 57.411 58.200 -0.080 0.000 0.963 124 S CB 0.169 63.291 63.200 -0.130 0.000 1.078 124 S HN 0.581 nan 8.310 nan 0.000 0.477 125 F N 2.228 122.201 119.950 0.039 0.000 2.551 125 F HA 0.755 5.282 4.527 -0.000 0.000 0.316 125 F C 0.443 176.260 175.800 0.028 0.000 1.089 125 F CA -0.698 57.329 58.000 0.044 0.000 0.915 125 F CB 1.993 41.038 39.000 0.074 0.000 1.186 125 F HN 0.678 nan 8.300 nan 0.000 0.456 126 A N 2.194 125.118 122.820 0.174 0.000 2.331 126 A HA 0.718 5.038 4.320 -0.000 0.000 0.283 126 A C -0.893 176.776 177.584 0.143 0.000 1.142 126 A CA -0.536 51.565 52.037 0.107 0.000 0.812 126 A CB 0.533 19.563 19.000 0.050 0.000 1.074 126 A HN 0.545 nan 8.150 nan 0.000 0.497 127 V N 2.818 122.790 119.914 0.097 0.000 2.427 127 V HA 0.624 4.744 4.120 -0.000 0.000 0.286 127 V C 0.315 176.438 176.094 0.047 0.000 1.034 127 V CA -0.479 61.865 62.300 0.073 0.000 0.893 127 V CB 1.265 33.116 31.823 0.047 0.000 0.982 127 V HN 0.953 nan 8.190 nan 0.000 0.452 128 R N 3.255 123.781 120.500 0.044 0.000 2.538 128 R HA 0.537 4.876 4.340 -0.000 0.000 0.292 128 R C -0.944 175.371 176.300 0.026 0.000 1.008 128 R CA -0.858 55.261 56.100 0.032 0.000 0.896 128 R CB 1.489 31.810 30.300 0.036 0.000 1.187 128 R HN 0.635 nan 8.270 nan 0.000 0.440 129 K N 3.440 123.848 120.400 0.014 0.000 2.234 129 K HA 0.354 4.674 4.320 -0.000 0.000 0.282 129 K C -0.852 175.759 176.600 0.019 0.000 1.039 129 K CA -0.059 56.234 56.287 0.010 0.000 0.928 129 K CB 0.957 33.455 32.500 -0.004 0.000 1.039 129 K HN 0.575 nan 8.250 nan 0.000 0.470 130 R N 2.067 122.584 120.500 0.029 0.000 2.912 130 R HA 0.638 4.977 4.340 -0.000 0.000 0.262 130 R C -0.854 175.462 176.300 0.028 0.000 1.057 130 R CA -1.342 54.775 56.100 0.029 0.000 0.981 130 R CB 1.759 32.081 30.300 0.036 0.000 1.201 130 R HN 0.736 nan 8.270 nan 0.000 0.484 131 A N 1.572 124.405 122.820 0.021 0.000 2.492 131 A HA 0.185 4.505 4.320 -0.000 0.000 0.254 131 A C 0.001 177.602 177.584 0.027 0.000 1.091 131 A CA 0.205 52.254 52.037 0.020 0.000 0.768 131 A CB -0.367 18.641 19.000 0.013 0.000 1.028 131 A HN 0.969 nan 8.150 nan 0.000 0.498 132 N N -0.516 118.204 118.700 0.033 0.000 2.962 132 N HA -0.178 4.562 4.740 -0.000 0.000 0.206 132 N C -0.352 175.203 175.510 0.076 0.000 0.907 132 N CA 2.125 55.199 53.050 0.041 0.000 1.029 132 N CB -0.912 37.590 38.487 0.025 0.000 1.009 132 N HN 1.137 nan 8.380 nan 0.000 0.587 133 D N -1.630 118.832 120.400 0.104 0.000 2.804 133 D HA 0.258 4.898 4.640 -0.000 0.000 0.309 133 D C -1.575 174.844 176.300 0.199 0.000 1.311 133 D CA -0.620 53.515 54.000 0.225 0.000 0.765 133 D CB 0.244 41.117 40.800 0.121 0.000 1.293 133 D HN -0.122 nan 8.370 nan 0.000 0.434 134 I N 0.665 121.465 120.570 0.383 0.000 2.354 134 I HA 0.613 4.783 4.170 -0.000 0.000 0.292 134 I C 0.446 176.679 176.117 0.194 0.000 0.989 134 I CA -0.895 60.507 61.300 0.169 0.000 1.188 134 I CB 0.567 38.521 38.000 -0.075 0.000 1.342 134 I HN 0.646 nan 8.210 nan 0.000 0.457 135 A N 7.866 130.753 122.820 0.111 0.000 2.289 135 A HA 0.736 5.056 4.320 -0.000 0.000 0.298 135 A C -0.453 177.205 177.584 0.124 0.000 1.208 135 A CA -0.411 51.690 52.037 0.107 0.000 0.845 135 A CB 0.366 19.408 19.000 0.069 0.000 1.125 135 A HN 0.689 nan 8.150 nan 0.000 0.517 136 L N 2.904 124.230 121.223 0.172 0.000 2.319 136 L HA 0.447 4.787 4.340 -0.000 0.000 0.281 136 L C 0.206 177.339 176.870 0.437 0.000 1.005 136 L CA -0.351 54.638 54.840 0.249 0.000 0.828 136 L CB 1.618 43.715 42.059 0.064 0.000 1.227 136 L HN 0.764 nan 8.230 nan 0.000 0.415 137 K N 3.531 124.161 120.400 0.383 0.000 2.293 137 K HA 0.299 4.619 4.320 -0.000 0.000 0.267 137 K C -0.546 176.141 176.600 0.145 0.000 1.010 137 K CA -0.564 55.878 56.287 0.258 0.000 0.875 137 K CB 1.409 33.960 32.500 0.086 0.000 1.106 137 K HN 0.668 nan 8.250 nan 0.000 0.450 138 C N 5.232 124.559 119.300 0.045 0.000 2.634 138 C HA 0.047 4.507 4.460 -0.000 0.000 0.418 138 C C 1.862 176.655 174.990 -0.329 0.000 1.373 138 C CA 0.041 58.769 59.018 -0.484 0.000 1.756 138 C CB -0.304 27.314 27.740 -0.202 0.000 2.589 138 C HN 1.148 nan 8.230 nan 0.000 0.602 139 K N 3.274 123.390 120.400 -0.473 0.000 2.063 139 K HA -0.155 4.165 4.320 -0.000 0.000 0.208 139 K C 1.105 177.419 176.600 -0.476 0.000 1.048 139 K CA 2.164 58.168 56.287 -0.472 0.000 0.928 139 K CB -0.183 31.917 32.500 -0.666 0.000 0.713 139 K HN 0.908 nan 8.250 nan 0.000 0.442 140 Y N 0.137 120.334 120.300 -0.171 0.000 2.134 140 Y HA -0.197 4.353 4.550 -0.000 0.000 0.283 140 Y C 2.799 178.651 175.900 -0.079 0.000 1.108 140 Y CA 1.146 59.176 58.100 -0.116 0.000 1.096 140 Y CB -0.624 37.759 38.460 -0.129 0.000 1.005 140 Y HN 0.341 nan 8.280 nan 0.000 0.487 141 C N 0.001 119.358 119.300 0.095 0.000 2.522 141 C HA 0.140 4.600 4.460 -0.000 0.000 0.271 141 C C 0.935 175.941 174.990 0.027 0.000 1.425 141 C CA 0.074 59.134 59.018 0.068 0.000 1.751 141 C CB -1.387 26.416 27.740 0.105 0.000 1.775 141 C HN 0.699 nan 8.230 nan 0.000 0.557 142 E N -0.357 119.836 120.200 -0.012 0.000 3.170 142 E HA -0.174 4.176 4.350 -0.000 0.000 0.284 142 E C -0.534 176.038 176.600 -0.047 0.000 0.967 142 E CA 0.755 57.133 56.400 -0.037 0.000 0.919 142 E CB -0.782 28.895 29.700 -0.038 0.000 1.469 142 E HN 0.696 nan 8.360 nan 0.000 0.444 143 K N 1.208 121.587 120.400 -0.034 0.000 2.143 143 K HA 0.347 4.667 4.320 -0.000 0.000 0.272 143 K C 0.001 176.416 176.600 -0.309 0.000 1.001 143 K CA -0.177 55.980 56.287 -0.217 0.000 0.915 143 K CB 1.363 33.707 32.500 -0.260 0.000 1.047 143 K HN 0.144 nan 8.250 nan 0.000 0.458 144 E N 2.365 122.286 120.200 -0.464 0.000 2.171 144 E HA 0.437 4.787 4.350 -0.000 0.000 0.271 144 E C -1.195 175.119 176.600 -0.475 0.000 0.916 144 E CA -0.507 55.739 56.400 -0.258 0.000 0.774 144 E CB 0.762 30.406 29.700 -0.094 0.000 1.128 144 E HN 0.272 nan 8.360 nan 0.000 0.403 145 F N 0.848 120.857 119.950 0.099 0.000 2.631 145 F HA 0.331 4.857 4.527 -0.000 0.000 0.328 145 F C 0.493 176.312 175.800 0.030 0.000 1.067 145 F CA -1.030 57.004 58.000 0.056 0.000 0.969 145 F CB 1.713 40.747 39.000 0.056 0.000 1.332 145 F HN 0.275 nan 8.300 nan 0.000 0.490 146 S N 0.547 116.369 115.700 0.204 0.000 2.565 146 S HA 0.060 4.530 4.470 -0.000 0.000 0.276 146 S C 1.339 175.957 174.600 0.031 0.000 1.326 146 S CA -0.455 57.789 58.200 0.073 0.000 1.045 146 S CB 0.208 63.401 63.200 -0.011 0.000 0.918 146 S HN 0.822 nan 8.310 nan 0.000 0.505 147 H N 4.387 123.456 119.070 -0.002 0.000 2.456 147 H HA -0.063 4.493 4.556 -0.000 0.000 0.296 147 H C 1.132 176.420 175.328 -0.068 0.000 1.079 147 H CA 1.537 57.546 56.048 -0.064 0.000 1.322 147 H CB -0.496 29.212 29.762 -0.090 0.000 1.388 147 H HN 0.610 nan 8.280 nan 0.000 0.538 148 N N 0.965 119.310 118.700 -0.592 0.000 2.289 148 N HA -0.086 4.654 4.740 -0.000 0.000 0.184 148 N C 2.064 177.477 175.510 -0.161 0.000 1.016 148 N CA 1.150 53.975 53.050 -0.375 0.000 0.872 148 N CB 0.050 38.321 38.487 -0.361 0.000 0.973 148 N HN 0.277 nan 8.380 nan 0.000 0.433 149 V N 0.537 120.382 119.914 -0.115 0.000 2.446 149 V HA -0.082 4.038 4.120 -0.000 0.000 0.244 149 V C 2.425 178.447 176.094 -0.119 0.000 1.039 149 V CA 0.784 63.038 62.300 -0.077 0.000 1.045 149 V CB -0.258 31.562 31.823 -0.005 0.000 0.681 149 V HN 0.002 nan 8.190 nan 0.000 0.459 150 V N -0.298 119.536 119.914 -0.133 0.000 2.307 150 V HA -0.183 3.937 4.120 -0.000 0.000 0.245 150 V C 2.321 178.334 176.094 -0.136 0.000 1.045 150 V CA 1.360 63.540 62.300 -0.201 0.000 1.024 150 V CB -0.586 31.051 31.823 -0.311 0.000 0.651 150 V HN 0.363 nan 8.190 nan 0.000 0.449 151 L N 0.410 121.582 121.223 -0.085 0.000 2.456 151 L HA 0.119 4.459 4.340 -0.000 0.000 0.224 151 L C 1.500 178.356 176.870 -0.023 0.000 1.148 151 L CA 0.963 55.783 54.840 -0.034 0.000 0.825 151 L CB -1.620 40.439 42.059 -0.001 0.000 0.937 151 L HN 0.384 nan 8.230 nan 0.000 0.450 152 A N 2.068 124.858 122.820 -0.049 0.000 2.505 152 A HA 0.097 4.417 4.320 -0.000 0.000 0.271 152 A C 0.886 178.451 177.584 -0.031 0.000 1.112 152 A CA -0.421 51.593 52.037 -0.039 0.000 0.781 152 A CB -0.590 18.379 19.000 -0.052 0.000 1.059 152 A HN 0.608 nan 8.150 nan 0.000 0.508 153 N N 0.000 118.693 118.700 -0.012 0.000 1.763 153 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 153 N CA 0.000 53.045 53.050 -0.008 0.000 0.885 153 N CB 0.000 38.487 38.487 -0.001 0.000 1.341 153 N HN 0.000 nan 8.380 nan 0.000 0.667