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 1ryl_1_A DATA FIRST_RESID 3 DATA SEQUENCE MIGYFAEIDS EKINQLLESX XXXXMDNIHD TLSGLRRLDI DKRWDFLHFG DATA SEQUENCE LTGTSAFDPA KNDPLSRAVL GEHSLEDXXD GFLGLTWNQE LAATIDRLES DATA SEQUENCE LDRNELRKQF SIKRLNEMEI YPGVTFSEEL EGQLFASIML DMEKLISAYR DATA SEQUENCE RMLRQGNHAL TVIV 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 3 M HA 0.000 nan 4.480 nan 0.000 0.227 3 M C 0.000 176.528 176.300 0.380 0.000 1.140 3 M CA 0.000 55.441 55.300 0.235 0.000 0.988 3 M CB 0.000 32.683 32.600 0.138 0.000 1.302 4 I N -0.053 120.651 120.570 0.223 0.000 2.664 4 I HA 1.036 5.205 4.170 -0.001 0.000 0.308 4 I C 0.356 176.497 176.117 0.040 0.000 0.984 4 I CA -0.203 61.258 61.300 0.269 0.000 1.213 4 I CB 1.489 39.636 38.000 0.246 0.000 1.379 4 I HN 0.483 nan 8.210 nan 0.000 0.501 5 G N 3.568 112.417 108.800 0.081 0.000 2.513 5 G HA2 0.690 4.649 3.960 -0.001 0.000 0.317 5 G HA3 0.690 4.649 3.960 -0.001 0.000 0.317 5 G C -1.629 173.167 174.900 -0.174 0.000 1.277 5 G CA -0.672 44.251 45.100 -0.295 0.000 0.955 5 G HN 0.888 nan 8.290 nan 0.000 0.484 6 Y N -0.552 119.457 120.300 -0.485 0.000 2.597 6 Y HA 0.779 5.329 4.550 -0.001 0.000 0.340 6 Y C -1.792 173.717 175.900 -0.652 0.000 1.097 6 Y CA -2.671 55.168 58.100 -0.435 0.000 1.037 6 Y CB 1.470 39.831 38.460 -0.165 0.000 1.305 6 Y HN 0.349 nan 8.280 nan 0.000 0.463 7 F N 1.954 122.005 119.950 0.168 0.000 2.382 7 F HA 0.806 5.333 4.527 -0.001 0.000 0.361 7 F C 0.306 176.190 175.800 0.140 0.000 1.109 7 F CA -0.813 57.236 58.000 0.082 0.000 1.031 7 F CB 1.433 40.429 39.000 -0.006 0.000 1.234 7 F HN 0.843 nan 8.300 nan 0.000 0.445 8 A N 2.522 125.503 122.820 0.268 0.000 2.295 8 A HA 0.575 4.895 4.320 -0.001 0.000 0.318 8 A C -0.422 177.248 177.584 0.143 0.000 1.134 8 A CA -0.605 51.552 52.037 0.201 0.000 0.827 8 A CB 0.860 19.980 19.000 0.199 0.000 1.136 8 A HN 0.737 nan 8.150 nan 0.000 0.493 9 E N 1.208 121.466 120.200 0.097 0.000 2.134 9 E HA 0.573 4.923 4.350 -0.001 0.000 0.278 9 E C -1.417 175.208 176.600 0.041 0.000 0.959 9 E CA -0.319 56.122 56.400 0.069 0.000 0.783 9 E CB 0.825 30.556 29.700 0.051 0.000 1.095 9 E HN 0.596 nan 8.360 nan 0.000 0.399 10 I N 4.066 124.659 120.570 0.038 0.000 2.582 10 I HA 0.263 4.432 4.170 -0.001 0.000 0.292 10 I C -0.958 175.193 176.117 0.056 0.000 1.066 10 I CA -0.899 60.426 61.300 0.041 0.000 1.053 10 I CB 1.459 39.481 38.000 0.036 0.000 1.241 10 I HN 0.655 nan 8.210 nan 0.000 0.421 11 D N 4.267 124.700 120.400 0.056 0.000 2.423 11 D HA 0.248 4.888 4.640 -0.001 0.000 0.255 11 D C 0.709 177.138 176.300 0.215 0.000 1.174 11 D CA -0.448 53.589 54.000 0.061 0.000 1.008 11 D CB 1.080 41.900 40.800 0.032 0.000 1.101 11 D HN 0.402 nan 8.370 nan 0.000 0.516 12 S N -0.635 115.232 115.700 0.279 0.000 2.359 12 S HA -0.251 4.218 4.470 -0.001 0.000 0.224 12 S C 1.638 176.349 174.600 0.186 0.000 1.035 12 S CA 1.671 60.087 58.200 0.360 0.000 1.018 12 S CB -0.616 62.781 63.200 0.328 0.000 0.876 12 S HN 0.800 nan 8.310 nan 0.000 0.448 13 E N 1.657 121.930 120.200 0.121 0.000 2.085 13 E HA -0.218 4.131 4.350 -0.001 0.000 0.194 13 E C 1.799 178.439 176.600 0.066 0.000 0.994 13 E CA 1.279 57.727 56.400 0.079 0.000 0.801 13 E CB -0.239 29.494 29.700 0.056 0.000 0.743 13 E HN 0.399 nan 8.360 nan 0.000 0.453 14 K N -0.101 120.337 120.400 0.063 0.000 2.103 14 K HA -0.079 4.240 4.320 -0.001 0.000 0.204 14 K C 2.235 178.853 176.600 0.029 0.000 1.052 14 K CA 1.109 57.421 56.287 0.041 0.000 0.945 14 K CB -0.179 32.341 32.500 0.034 0.000 0.722 14 K HN 0.178 nan 8.250 nan 0.000 0.443 15 I N 2.315 122.906 120.570 0.035 0.000 2.315 15 I HA -0.210 3.960 4.170 -0.001 0.000 0.248 15 I C 1.497 177.613 176.117 -0.002 0.000 1.117 15 I CA 1.400 62.681 61.300 -0.031 0.000 1.404 15 I CB -0.278 37.631 38.000 -0.151 0.000 1.071 15 I HN 0.118 nan 8.210 nan 0.000 0.419 16 N N 0.307 119.040 118.700 0.056 0.000 2.188 16 N HA -0.205 4.534 4.740 -0.001 0.000 0.184 16 N C 1.791 177.325 175.510 0.040 0.000 1.018 16 N CA 0.977 54.069 53.050 0.071 0.000 0.858 16 N CB -0.323 38.215 38.487 0.084 0.000 0.989 16 N HN 0.540 nan 8.380 nan 0.000 0.426 17 Q N 0.794 120.613 119.800 0.031 0.000 2.079 17 Q HA -0.088 4.251 4.340 -0.001 0.000 0.200 17 Q C 2.014 178.021 176.000 0.011 0.000 0.974 17 Q CA 0.620 56.436 55.803 0.021 0.000 0.840 17 Q CB -0.130 28.620 28.738 0.020 0.000 0.898 17 Q HN 0.278 nan 8.270 nan 0.000 0.430 18 L N 0.831 122.057 121.223 0.004 0.000 2.017 18 L HA -0.158 4.181 4.340 -0.001 0.000 0.208 18 L C 2.242 179.107 176.870 -0.008 0.000 1.073 18 L CA 1.515 56.350 54.840 -0.008 0.000 0.745 18 L CB -0.942 41.103 42.059 -0.024 0.000 0.894 18 L HN 0.297 nan 8.230 nan 0.000 0.432 19 L N -0.394 120.826 121.223 -0.005 0.000 2.201 19 L HA -0.178 4.162 4.340 -0.001 0.000 0.212 19 L C 2.339 179.217 176.870 0.012 0.000 1.105 19 L CA 0.838 55.680 54.840 0.004 0.000 0.775 19 L CB -0.345 41.729 42.059 0.024 0.000 0.913 19 L HN 0.328 nan 8.230 nan 0.000 0.440 20 E N -0.575 119.634 120.200 0.014 0.000 2.285 20 E HA -0.025 4.324 4.350 -0.001 0.000 0.194 20 E C 0.925 177.529 176.600 0.007 0.000 0.997 20 E CA 0.039 56.447 56.400 0.013 0.000 0.845 20 E CB 0.267 29.976 29.700 0.015 0.000 0.782 20 E HN 0.357 nan 8.360 nan 0.000 0.491 28 D N 2.845 123.238 120.400 -0.013 0.000 2.371 28 D HA 0.191 4.831 4.640 -0.001 0.000 0.256 28 D C -0.018 176.288 176.300 0.010 0.000 1.193 28 D CA 1.129 55.124 54.000 -0.009 0.000 0.881 28 D CB 0.598 41.389 40.800 -0.014 0.000 1.143 28 D HN 0.603 nan 8.370 nan 0.000 0.473 29 N N 3.053 121.767 118.700 0.023 0.000 2.815 29 N HA -0.237 4.502 4.740 -0.001 0.000 0.249 29 N C 1.034 176.594 175.510 0.085 0.000 1.114 29 N CA 0.135 53.214 53.050 0.050 0.000 0.717 29 N CB -1.553 36.951 38.487 0.029 0.000 1.074 29 N HN 0.481 nan 8.380 nan 0.000 0.555 30 I N 0.879 121.517 120.570 0.113 0.000 2.567 30 I HA -0.159 4.010 4.170 -0.001 0.000 0.257 30 I C 0.961 177.154 176.117 0.126 0.000 1.184 30 I CA 1.529 62.888 61.300 0.098 0.000 1.451 30 I CB -0.173 37.874 38.000 0.079 0.000 1.089 30 I HN 0.187 nan 8.210 nan 0.000 0.441 31 H N 0.225 119.320 119.070 0.041 0.000 2.966 31 H HA 0.228 4.783 4.556 -0.001 0.000 0.217 31 H C 0.373 175.717 175.328 0.027 0.000 1.906 31 H CA 0.457 56.541 56.048 0.060 0.000 1.351 31 H CB -0.203 29.594 29.762 0.059 0.000 1.722 31 H HN 0.355 nan 8.280 nan 0.000 0.562 32 D N -2.213 118.233 120.400 0.077 0.000 1.521 32 D HA -0.080 4.560 4.640 -0.001 0.000 0.712 32 D C 1.616 177.928 176.300 0.021 0.000 0.743 32 D CA 0.518 54.545 54.000 0.045 0.000 1.202 32 D CB 0.116 40.945 40.800 0.049 0.000 1.434 32 D HN 0.258 nan 8.370 nan 0.000 0.482 33 T N 0.597 115.163 114.554 0.021 0.000 2.951 33 T HA 0.082 4.432 4.350 -0.001 0.000 0.268 33 T C 1.711 176.412 174.700 0.001 0.000 1.073 33 T CA 0.809 62.915 62.100 0.010 0.000 1.134 33 T CB 0.142 69.015 68.868 0.008 0.000 0.884 33 T HN 0.174 nan 8.240 nan 0.000 0.479 34 L N 0.561 121.782 121.223 -0.004 0.000 2.590 34 L HA 0.277 4.616 4.340 -0.001 0.000 0.227 34 L C 2.542 179.387 176.870 -0.042 0.000 1.099 34 L CA 0.002 54.835 54.840 -0.012 0.000 0.872 34 L CB -0.371 41.693 42.059 0.009 0.000 1.088 34 L HN 0.197 nan 8.230 nan 0.000 0.479 35 S N 1.161 116.837 115.700 -0.040 0.000 2.413 35 S HA -0.200 4.270 4.470 -0.001 0.000 0.237 35 S C 1.751 176.319 174.600 -0.053 0.000 1.044 35 S CA 1.858 60.027 58.200 -0.051 0.000 1.024 35 S CB -0.248 62.945 63.200 -0.013 0.000 0.829 35 S HN 0.561 nan 8.310 nan 0.000 0.475 36 G N 0.127 108.907 108.800 -0.033 0.000 3.189 36 G HA2 0.366 4.326 3.960 -0.001 0.000 0.225 36 G HA3 0.366 4.326 3.960 -0.001 0.000 0.225 36 G C 0.134 175.018 174.900 -0.028 0.000 1.159 36 G CA -0.397 44.686 45.100 -0.028 0.000 0.763 36 G HN 0.451 nan 8.290 nan 0.000 0.549 37 L N 0.376 121.578 121.223 -0.034 0.000 2.357 37 L HA 0.478 4.817 4.340 -0.001 0.000 0.273 37 L C 0.765 177.614 176.870 -0.036 0.000 1.080 37 L CA -1.086 53.742 54.840 -0.021 0.000 0.803 37 L CB 1.454 43.514 42.059 0.002 0.000 1.174 37 L HN 0.021 nan 8.230 nan 0.000 0.443 38 R N 3.203 123.694 120.500 -0.015 0.000 2.543 38 R HA 0.330 4.670 4.340 -0.001 0.000 0.277 38 R C -0.653 175.649 176.300 0.003 0.000 1.074 38 R CA -0.349 55.741 56.100 -0.015 0.000 1.076 38 R CB 0.567 30.867 30.300 -0.000 0.000 0.993 38 R HN 0.692 nan 8.270 nan 0.000 0.459 39 R N 3.772 124.265 120.500 -0.011 0.000 2.739 39 R HA 0.279 4.618 4.340 -0.001 0.000 0.271 39 R C -2.013 174.326 176.300 0.065 0.000 1.010 39 R CA -0.962 55.166 56.100 0.047 0.000 0.897 39 R CB 0.602 30.895 30.300 -0.012 0.000 1.236 39 R HN 0.498 nan 8.270 nan 0.000 0.466 40 L N 1.818 123.141 121.223 0.165 0.000 2.265 40 L HA 0.455 4.795 4.340 -0.001 0.000 0.289 40 L C -0.762 176.255 176.870 0.245 0.000 1.033 40 L CA 0.021 54.967 54.840 0.175 0.000 0.814 40 L CB 1.069 43.241 42.059 0.189 0.000 1.203 40 L HN 0.651 nan 8.230 nan 0.000 0.423 41 D N 5.477 125.970 120.400 0.156 0.000 2.303 41 D HA 0.255 4.894 4.640 -0.001 0.000 0.236 41 D C 0.335 176.745 176.300 0.183 0.000 1.068 41 D CA -0.287 53.811 54.000 0.164 0.000 0.830 41 D CB 1.232 42.072 40.800 0.067 0.000 1.109 41 D HN 0.726 nan 8.370 nan 0.000 0.496 42 I N 0.745 121.452 120.570 0.228 0.000 3.762 42 I HA 0.291 4.460 4.170 -0.001 0.000 0.333 42 I C 0.535 176.791 176.117 0.232 0.000 1.566 42 I CA -0.600 60.838 61.300 0.231 0.000 1.129 42 I CB 0.115 38.294 38.000 0.299 0.000 1.218 42 I HN 0.261 nan 8.210 nan 0.000 0.456 43 D N 3.316 123.847 120.400 0.219 0.000 3.574 43 D HA -0.327 4.312 4.640 -0.001 0.000 0.153 43 D C 0.569 177.061 176.300 0.321 0.000 0.965 43 D CA 2.559 56.695 54.000 0.227 0.000 1.047 43 D CB -0.309 40.594 40.800 0.172 0.000 0.492 43 D HN 0.511 nan 8.370 nan 0.000 0.492 44 K N 0.149 120.693 120.400 0.240 0.000 2.570 44 K HA 0.250 4.569 4.320 -0.001 0.000 0.210 44 K C 0.635 177.111 176.600 -0.207 0.000 1.048 44 K CA -0.086 56.315 56.287 0.189 0.000 1.167 44 K CB 0.376 32.979 32.500 0.173 0.000 0.892 44 K HN 0.220 nan 8.250 nan 0.000 0.480 45 R N 0.548 121.019 120.500 -0.048 0.000 2.359 45 R HA 0.048 4.388 4.340 -0.001 0.000 0.231 45 R C 1.436 177.683 176.300 -0.087 0.000 0.913 45 R CA -0.103 55.928 56.100 -0.114 0.000 1.075 45 R CB 0.088 30.524 30.300 0.227 0.000 1.087 45 R HN 0.434 nan 8.270 nan 0.000 0.515 46 W N 0.455 121.762 121.300 0.011 0.000 2.374 46 W HA -0.097 4.562 4.660 -0.001 0.000 0.288 46 W C 0.559 177.110 176.519 0.053 0.000 1.218 46 W CA 0.612 57.983 57.345 0.044 0.000 1.245 46 W CB -0.629 28.793 29.460 -0.063 0.000 1.126 46 W HN -0.032 nan 8.180 nan 0.000 0.545 47 D N 0.468 120.495 120.400 -0.621 0.000 2.234 47 D HA -0.072 4.567 4.640 -0.001 0.000 0.205 47 D C 1.869 178.232 176.300 0.104 0.000 0.962 47 D CA 0.838 54.655 54.000 -0.304 0.000 0.855 47 D CB -0.428 39.983 40.800 -0.649 0.000 0.951 47 D HN -0.110 nan 8.370 nan 0.000 0.500 48 F N 0.387 120.375 119.950 0.062 0.000 2.186 48 F HA -0.035 4.491 4.527 -0.001 0.000 0.299 48 F C 2.155 178.093 175.800 0.231 0.000 1.090 48 F CA 0.364 58.471 58.000 0.179 0.000 1.307 48 F CB -1.106 37.953 39.000 0.098 0.000 1.019 48 F HN 0.046 nan 8.300 nan 0.000 0.489 49 L N -0.492 120.943 121.223 0.354 0.000 2.027 49 L HA -0.197 4.142 4.340 -0.001 0.000 0.206 49 L C 2.617 179.632 176.870 0.242 0.000 1.074 49 L CA 1.964 56.948 54.840 0.240 0.000 0.745 49 L CB -1.171 41.022 42.059 0.224 0.000 0.898 49 L HN 0.208 nan 8.230 nan 0.000 0.433 50 H N -1.244 117.957 119.070 0.220 0.000 2.319 50 H HA -0.256 4.299 4.556 -0.001 0.000 0.299 50 H C 2.129 177.589 175.328 0.220 0.000 1.092 50 H CA 2.424 58.582 56.048 0.184 0.000 1.302 50 H CB -0.317 29.542 29.762 0.161 0.000 1.373 50 H HN 0.467 nan 8.280 nan 0.000 0.497 51 F N 1.041 121.178 119.950 0.311 0.000 2.134 51 F HA -0.064 4.462 4.527 -0.001 0.000 0.299 51 F C 2.651 178.615 175.800 0.273 0.000 1.097 51 F CA 1.727 59.905 58.000 0.298 0.000 1.264 51 F CB -0.726 38.487 39.000 0.354 0.000 1.001 51 F HN 0.172 nan 8.300 nan 0.000 0.479 52 G N 0.051 109.054 108.800 0.339 0.000 2.448 52 G HA2 -0.208 3.751 3.960 -0.001 0.000 0.219 52 G HA3 -0.208 3.751 3.960 -0.001 0.000 0.219 52 G C 1.349 176.271 174.900 0.037 0.000 1.127 52 G CA 1.145 46.364 45.100 0.198 0.000 0.766 52 G HN 0.360 nan 8.290 nan 0.000 0.552 53 L N 0.407 121.614 121.223 -0.027 0.000 2.408 53 L HA 0.198 4.537 4.340 -0.001 0.000 0.215 53 L C 2.720 179.517 176.870 -0.121 0.000 1.081 53 L CA 1.851 56.648 54.840 -0.072 0.000 0.840 53 L CB 0.177 42.182 42.059 -0.089 0.000 1.002 53 L HN 0.378 nan 8.230 nan 0.000 0.468 54 T N -6.034 108.409 114.554 -0.184 0.000 2.955 54 T HA 0.365 4.714 4.350 -0.001 0.000 0.251 54 T C 1.473 176.075 174.700 -0.163 0.000 1.002 54 T CA 0.531 62.527 62.100 -0.173 0.000 0.970 54 T CB 0.653 69.375 68.868 -0.243 0.000 1.091 54 T HN 0.233 nan 8.240 nan 0.000 0.495 55 G N 1.544 110.143 108.800 -0.335 0.000 2.157 55 G HA2 -0.181 3.779 3.960 -0.001 0.000 0.248 55 G HA3 -0.181 3.779 3.960 -0.001 0.000 0.248 55 G C 0.257 175.085 174.900 -0.119 0.000 0.979 55 G CA 0.772 45.577 45.100 -0.492 0.000 0.650 55 G HN 1.373 nan 8.290 nan 0.000 0.529 56 T N -2.762 111.874 114.554 0.136 0.000 2.864 56 T HA 0.765 5.114 4.350 -0.001 0.000 0.289 56 T C -0.040 175.009 174.700 0.582 0.000 1.082 56 T CA 0.383 62.711 62.100 0.379 0.000 1.009 56 T CB 1.970 71.007 68.868 0.282 0.000 1.234 56 T HN 1.130 nan 8.240 nan 0.000 0.526 57 S N -0.607 115.356 115.700 0.438 0.000 2.616 57 S HA 0.566 5.035 4.470 -0.001 0.000 0.277 57 S C 1.627 176.214 174.600 -0.022 0.000 1.234 57 S CA -0.207 58.187 58.200 0.323 0.000 1.028 57 S CB 0.498 63.899 63.200 0.335 0.000 0.988 57 S HN 1.136 nan 8.310 nan 0.000 0.522 58 A N 3.429 125.958 122.820 -0.484 0.000 2.070 58 A HA 0.079 4.399 4.320 -0.001 0.000 0.220 58 A C 1.315 178.672 177.584 -0.378 0.000 1.159 58 A CA 1.137 52.566 52.037 -1.013 0.000 0.656 58 A CB -0.740 17.666 19.000 -0.990 0.000 0.800 58 A HN 0.817 nan 8.150 nan 0.000 0.453 59 F N -0.661 119.335 119.950 0.076 0.000 2.748 59 F HA 0.120 4.646 4.527 -0.001 0.000 0.299 59 F C 0.625 176.510 175.800 0.143 0.000 1.154 59 F CA 0.974 59.102 58.000 0.213 0.000 1.446 59 F CB 0.169 39.295 39.000 0.211 0.000 1.112 59 F HN 0.234 nan 8.300 nan 0.000 0.584 60 D N -0.351 120.198 120.400 0.249 0.000 3.285 60 D HA 0.124 4.764 4.640 -0.001 0.000 0.273 60 D C -2.765 173.642 176.300 0.177 0.000 1.295 60 D CA -1.355 52.765 54.000 0.201 0.000 0.762 60 D CB 0.615 41.535 40.800 0.200 0.000 1.379 60 D HN -0.130 nan 8.370 nan 0.000 0.612 61 P HA 0.375 nan 4.420 nan 0.000 0.274 61 P C -0.203 177.184 177.300 0.146 0.000 1.237 61 P CA -0.493 62.727 63.100 0.201 0.000 0.793 61 P CB 1.103 32.927 31.700 0.208 0.000 0.977 62 A N 2.289 125.186 122.820 0.130 0.000 2.386 62 A HA 0.173 4.493 4.320 -0.001 0.000 0.248 62 A C 0.491 178.120 177.584 0.074 0.000 1.082 62 A CA -0.320 51.769 52.037 0.088 0.000 0.789 62 A CB -0.213 18.827 19.000 0.066 0.000 1.025 62 A HN 0.488 nan 8.150 nan 0.000 0.490 63 K N 0.873 121.308 120.400 0.059 0.000 2.382 63 K HA 0.014 4.333 4.320 -0.001 0.000 0.275 63 K C 0.299 176.922 176.600 0.038 0.000 1.009 63 K CA 0.454 56.770 56.287 0.049 0.000 0.970 63 K CB 0.126 32.651 32.500 0.042 0.000 0.934 63 K HN 0.859 nan 8.250 nan 0.000 0.479 64 N N 2.431 121.150 118.700 0.032 0.000 2.669 64 N HA -0.220 4.519 4.740 -0.001 0.000 0.266 64 N C -1.585 173.935 175.510 0.017 0.000 1.024 64 N CA 0.624 53.685 53.050 0.020 0.000 0.766 64 N CB -0.694 37.802 38.487 0.015 0.000 0.898 64 N HN 0.507 nan 8.380 nan 0.000 0.548 65 D N 0.913 121.326 120.400 0.021 0.000 2.460 65 D HA 0.295 4.935 4.640 -0.001 0.000 0.232 65 D C -1.441 174.859 176.300 -0.001 0.000 1.079 65 D CA -2.154 51.853 54.000 0.012 0.000 0.864 65 D CB 1.200 42.015 40.800 0.024 0.000 1.048 65 D HN 0.233 nan 8.370 nan 0.000 0.523 66 P HA -0.131 nan 4.420 nan 0.000 0.219 66 P C 1.681 178.967 177.300 -0.023 0.000 1.146 66 P CA 0.631 63.720 63.100 -0.018 0.000 0.808 66 P CB 0.622 32.312 31.700 -0.017 0.000 0.779 67 L N -0.649 120.553 121.223 -0.035 0.000 2.156 67 L HA -0.060 4.279 4.340 -0.001 0.000 0.208 67 L C 2.894 179.712 176.870 -0.086 0.000 1.095 67 L CA 1.302 56.108 54.840 -0.058 0.000 0.770 67 L CB -0.952 41.060 42.059 -0.078 0.000 0.914 67 L HN 0.070 nan 8.230 nan 0.000 0.439 68 S N 0.140 115.794 115.700 -0.076 0.000 2.368 68 S HA -0.131 4.338 4.470 -0.001 0.000 0.224 68 S C 2.114 176.748 174.600 0.058 0.000 1.029 68 S CA 1.011 59.196 58.200 -0.025 0.000 0.988 68 S CB -0.030 63.258 63.200 0.146 0.000 0.838 68 S HN 0.335 nan 8.310 nan 0.000 0.462 69 R N 0.599 121.114 120.500 0.026 0.000 2.148 69 R HA 0.078 4.417 4.340 -0.001 0.000 0.227 69 R C 2.493 178.807 176.300 0.024 0.000 1.103 69 R CA 0.969 57.078 56.100 0.014 0.000 0.983 69 R CB -0.461 29.824 30.300 -0.025 0.000 0.874 69 R HN 0.491 nan 8.270 nan 0.000 0.451 70 A N 0.570 123.405 122.820 0.024 0.000 1.972 70 A HA -0.085 4.234 4.320 -0.001 0.000 0.219 70 A C 2.169 179.847 177.584 0.156 0.000 1.169 70 A CA 1.248 53.320 52.037 0.058 0.000 0.635 70 A CB -0.056 18.967 19.000 0.038 0.000 0.810 70 A HN 0.107 nan 8.150 nan 0.000 0.446 71 V N -0.764 119.234 119.914 0.140 0.000 2.581 71 V HA 0.003 4.122 4.120 -0.001 0.000 0.240 71 V C 2.239 178.507 176.094 0.290 0.000 1.054 71 V CA 1.104 63.546 62.300 0.237 0.000 1.076 71 V CB -0.477 31.486 31.823 0.232 0.000 0.748 71 V HN 0.505 nan 8.190 nan 0.000 0.474 72 L N 0.375 121.687 121.223 0.149 0.000 2.418 72 L HA 0.418 4.757 4.340 -0.001 0.000 0.218 72 L C 1.047 177.946 176.870 0.047 0.000 1.125 72 L CA 0.900 55.755 54.840 0.025 0.000 0.835 72 L CB -0.564 41.442 42.059 -0.087 0.000 0.953 72 L HN 0.551 nan 8.230 nan 0.000 0.454 73 G N -0.148 108.696 108.800 0.074 0.000 2.617 73 G HA2 -0.145 3.814 3.960 -0.001 0.000 0.686 73 G HA3 -0.145 3.814 3.960 -0.001 0.000 0.686 73 G C 0.104 174.990 174.900 -0.022 0.000 1.214 73 G CA -0.704 44.420 45.100 0.039 0.000 0.796 73 G HN -0.069 nan 8.290 nan 0.000 0.654 74 E N 0.065 120.226 120.200 -0.065 0.000 2.204 74 E HA -0.040 4.310 4.350 -0.001 0.000 0.194 74 E C 0.688 177.000 176.600 -0.480 0.000 0.989 74 E CA 1.409 57.668 56.400 -0.236 0.000 0.824 74 E CB 0.005 29.571 29.700 -0.223 0.000 0.756 74 E HN 0.637 nan 8.360 nan 0.000 0.477 75 H N -1.576 117.507 119.070 0.022 0.000 2.609 75 H HA 0.239 4.795 4.556 -0.001 0.000 0.344 75 H C -0.765 174.570 175.328 0.012 0.000 1.040 75 H CA -0.419 55.647 56.048 0.030 0.000 1.216 75 H CB 1.714 31.504 29.762 0.046 0.000 1.529 75 H HN -0.214 nan 8.280 nan 0.000 0.519 76 S N 4.181 119.945 115.700 0.107 0.000 2.485 76 S HA 0.126 4.596 4.470 -0.001 0.000 0.312 76 S C 1.141 175.784 174.600 0.072 0.000 1.102 76 S CA -0.574 57.675 58.200 0.082 0.000 1.066 76 S CB -0.256 62.993 63.200 0.082 0.000 1.102 76 S HN 0.622 nan 8.310 nan 0.000 0.519 77 L N 2.369 123.620 121.223 0.046 0.000 2.156 77 L HA 0.293 4.632 4.340 -0.001 0.000 0.208 77 L C 1.278 178.148 176.870 -0.001 0.000 1.095 77 L CA 0.722 55.573 54.840 0.019 0.000 0.770 77 L CB -0.089 41.963 42.059 -0.013 0.000 0.914 77 L HN 0.502 nan 8.230 nan 0.000 0.439 78 E N -0.902 119.290 120.200 -0.012 0.000 2.412 78 E HA 0.386 4.736 4.350 -0.001 0.000 0.279 78 E C -1.697 174.855 176.600 -0.080 0.000 0.984 78 E CA -0.316 56.055 56.400 -0.048 0.000 0.788 78 E CB 3.063 32.721 29.700 -0.070 0.000 1.277 78 E HN -0.109 nan 8.360 nan 0.000 0.455 83 G N 0.280 108.873 108.800 -0.345 0.000 2.907 83 G HA2 -0.080 3.880 3.960 -0.001 0.000 0.686 83 G HA3 -0.080 3.880 3.960 -0.001 0.000 0.686 83 G C -0.471 174.153 174.900 -0.460 0.000 1.115 83 G CA -1.158 43.707 45.100 -0.391 0.000 0.760 83 G HN 0.087 nan 8.290 nan 0.000 0.620 84 F N 0.896 120.638 119.950 -0.346 0.000 2.389 84 F HA 0.699 5.226 4.527 -0.001 0.000 0.337 84 F C 0.711 176.340 175.800 -0.285 0.000 1.112 84 F CA -0.598 57.218 58.000 -0.307 0.000 1.192 84 F CB 1.548 40.318 39.000 -0.384 0.000 1.185 84 F HN 0.507 nan 8.300 nan 0.000 0.552 85 L N 2.197 123.408 121.223 -0.020 0.000 2.482 85 L HA 0.769 5.108 4.340 -0.001 0.000 0.269 85 L C -0.605 176.247 176.870 -0.029 0.000 0.967 85 L CA -0.035 54.760 54.840 -0.076 0.000 0.851 85 L CB 1.498 43.508 42.059 -0.082 0.000 1.242 85 L HN 0.631 nan 8.230 nan 0.000 0.404 86 G N 3.691 112.465 108.800 -0.042 0.000 2.519 86 G HA2 0.664 4.624 3.960 -0.001 0.000 0.307 86 G HA3 0.664 4.624 3.960 -0.001 0.000 0.307 86 G C -2.287 172.600 174.900 -0.021 0.000 1.266 86 G CA -0.618 44.480 45.100 -0.004 0.000 0.970 86 G HN 0.662 nan 8.290 nan 0.000 0.481 87 L N 0.189 121.408 121.223 -0.005 0.000 2.401 87 L HA 0.870 5.209 4.340 -0.001 0.000 0.266 87 L C -0.548 176.311 176.870 -0.019 0.000 0.991 87 L CA -0.326 54.459 54.840 -0.092 0.000 0.818 87 L CB 2.612 44.517 42.059 -0.255 0.000 1.321 87 L HN 0.452 nan 8.230 nan 0.000 0.413 88 T N 3.377 117.870 114.554 -0.100 0.000 2.906 88 T HA 0.344 4.693 4.350 -0.001 0.000 0.302 88 T C -0.951 173.727 174.700 -0.037 0.000 1.002 88 T CA -0.147 61.940 62.100 -0.021 0.000 0.988 88 T CB 0.201 69.013 68.868 -0.093 0.000 0.972 88 T HN 0.526 nan 8.240 nan 0.000 0.447 89 W N 2.534 123.892 121.300 0.098 0.000 2.112 89 W HA 0.207 4.867 4.660 -0.000 0.000 0.349 89 W C 1.990 178.623 176.519 0.189 0.000 1.289 89 W CA -0.315 57.099 57.345 0.115 0.000 1.256 89 W CB 0.420 29.888 29.460 0.014 0.000 1.148 89 W HN 0.636 nan 8.180 nan 0.000 0.590 90 N N 0.492 119.607 118.700 0.691 0.000 2.149 90 N HA -0.251 4.488 4.740 -0.001 0.000 0.188 90 N C 1.458 177.095 175.510 0.211 0.000 1.019 90 N CA 1.366 54.600 53.050 0.306 0.000 0.857 90 N CB 0.102 38.708 38.487 0.199 0.000 0.997 90 N HN 0.517 nan 8.380 nan 0.000 0.426 91 Q N 0.344 120.294 119.800 0.251 0.000 2.437 91 Q HA -0.068 4.271 4.340 -0.001 0.000 0.210 91 Q C 0.766 176.834 176.000 0.115 0.000 0.972 91 Q CA 0.905 56.789 55.803 0.136 0.000 0.903 91 Q CB 0.130 28.916 28.738 0.079 0.000 0.967 91 Q HN 0.626 nan 8.270 nan 0.000 0.486 92 E N -0.780 119.514 120.200 0.155 0.000 2.447 92 E HA 0.101 4.451 4.350 -0.001 0.000 0.204 92 E C 1.824 178.430 176.600 0.011 0.000 0.977 92 E CA -0.205 56.252 56.400 0.096 0.000 0.950 92 E CB 0.347 30.141 29.700 0.157 0.000 0.975 92 E HN 0.171 nan 8.360 nan 0.000 0.496 93 L N 1.129 122.349 121.223 -0.006 0.000 2.046 93 L HA -0.183 4.157 4.340 -0.001 0.000 0.208 93 L C 2.616 179.442 176.870 -0.072 0.000 1.077 93 L CA 1.211 55.988 54.840 -0.105 0.000 0.747 93 L CB -0.463 41.542 42.059 -0.089 0.000 0.896 93 L HN 0.172 nan 8.230 nan 0.000 0.432 94 A N 0.110 122.919 122.820 -0.020 0.000 1.908 94 A HA -0.245 4.074 4.320 -0.001 0.000 0.218 94 A C 2.525 180.101 177.584 -0.014 0.000 1.181 94 A CA 1.995 54.027 52.037 -0.008 0.000 0.627 94 A CB -0.728 18.275 19.000 0.005 0.000 0.818 94 A HN 0.431 nan 8.150 nan 0.000 0.445 95 A N -1.268 121.542 122.820 -0.017 0.000 1.898 95 A HA -0.057 4.262 4.320 -0.001 0.000 0.216 95 A C 2.310 179.876 177.584 -0.031 0.000 1.181 95 A CA 2.237 54.263 52.037 -0.018 0.000 0.620 95 A CB -1.228 17.765 19.000 -0.012 0.000 0.819 95 A HN 0.435 nan 8.150 nan 0.000 0.442 96 T N 0.405 114.921 114.554 -0.064 0.000 2.746 96 T HA -0.094 4.255 4.350 -0.001 0.000 0.267 96 T C 1.795 176.477 174.700 -0.031 0.000 1.039 96 T CA 1.556 63.604 62.100 -0.085 0.000 1.142 96 T CB -0.411 68.317 68.868 -0.233 0.000 0.866 96 T HN 0.423 nan 8.240 nan 0.000 0.444 97 I N 1.184 121.740 120.570 -0.022 0.000 2.226 97 I HA -0.168 4.001 4.170 -0.001 0.000 0.245 97 I C 2.484 178.614 176.117 0.021 0.000 1.100 97 I CA 1.444 62.767 61.300 0.038 0.000 1.374 97 I CB -0.343 37.681 38.000 0.040 0.000 1.057 97 I HN 0.201 nan 8.210 nan 0.000 0.413 98 D N 0.712 121.115 120.400 0.005 0.000 2.178 98 D HA -0.190 4.450 4.640 -0.001 0.000 0.202 98 D C 2.325 178.626 176.300 0.001 0.000 0.974 98 D CA 1.218 55.220 54.000 0.003 0.000 0.841 98 D CB 0.024 40.824 40.800 -0.000 0.000 0.953 98 D HN 0.058 nan 8.370 nan 0.000 0.478 99 R N -0.518 119.981 120.500 -0.002 0.000 2.073 99 R HA -0.044 4.296 4.340 -0.001 0.000 0.234 99 R C 2.397 178.697 176.300 -0.001 0.000 1.134 99 R CA 0.977 57.075 56.100 -0.004 0.000 0.952 99 R CB -0.203 30.091 30.300 -0.009 0.000 0.850 99 R HN 0.281 nan 8.270 nan 0.000 0.433 100 L N 0.158 121.385 121.223 0.007 0.000 2.056 100 L HA -0.130 4.209 4.340 -0.001 0.000 0.207 100 L C 2.073 178.941 176.870 -0.003 0.000 1.078 100 L CA 1.344 56.186 54.840 0.004 0.000 0.749 100 L CB -0.316 41.755 42.059 0.020 0.000 0.901 100 L HN 0.227 nan 8.230 nan 0.000 0.433 101 E N -0.459 119.742 120.200 0.002 0.000 2.274 101 E HA -0.118 4.231 4.350 -0.001 0.000 0.194 101 E C 2.186 178.785 176.600 -0.002 0.000 0.996 101 E CA 0.937 57.336 56.400 -0.002 0.000 0.840 101 E CB 0.050 29.751 29.700 0.001 0.000 0.772 101 E HN 0.336 nan 8.360 nan 0.000 0.491 102 S N 0.718 116.417 115.700 -0.001 0.000 2.461 102 S HA 0.031 4.500 4.470 -0.001 0.000 0.228 102 S C 0.880 175.480 174.600 0.000 0.000 1.005 102 S CA 0.086 58.286 58.200 -0.001 0.000 0.942 102 S CB -0.005 63.194 63.200 -0.001 0.000 0.776 102 S HN 0.160 nan 8.310 nan 0.000 0.514 103 L N 2.596 123.818 121.223 -0.000 0.000 2.525 103 L HA 0.040 4.379 4.340 -0.001 0.000 0.278 103 L C 0.419 177.295 176.870 0.011 0.000 1.218 103 L CA -0.096 54.746 54.840 0.004 0.000 0.878 103 L CB 0.114 42.174 42.059 0.002 0.000 1.127 103 L HN 0.111 nan 8.230 nan 0.000 0.492 104 D N 2.343 122.752 120.400 0.016 0.000 2.316 104 D HA 0.090 4.730 4.640 -0.001 0.000 0.245 104 D C 0.947 177.272 176.300 0.042 0.000 1.171 104 D CA -0.367 53.645 54.000 0.020 0.000 0.856 104 D CB 1.155 41.961 40.800 0.011 0.000 1.090 104 D HN 0.275 nan 8.370 nan 0.000 0.476 105 R N 2.813 123.346 120.500 0.055 0.000 2.081 105 R HA -0.063 4.277 4.340 -0.001 0.000 0.235 105 R C 1.579 177.937 176.300 0.097 0.000 1.131 105 R CA 1.001 57.170 56.100 0.116 0.000 0.960 105 R CB -0.416 29.949 30.300 0.109 0.000 0.856 105 R HN 0.484 nan 8.270 nan 0.000 0.436 106 N N 0.552 119.271 118.700 0.032 0.000 2.149 106 N HA -0.191 4.548 4.740 -0.001 0.000 0.188 106 N C 1.588 177.073 175.510 -0.041 0.000 1.019 106 N CA 1.164 54.202 53.050 -0.020 0.000 0.857 106 N CB -0.181 38.296 38.487 -0.016 0.000 0.997 106 N HN 0.432 nan 8.380 nan 0.000 0.426 107 E N 0.758 120.952 120.200 -0.010 0.000 2.051 107 E HA -0.100 4.250 4.350 -0.001 0.000 0.192 107 E C 2.040 178.633 176.600 -0.012 0.000 0.991 107 E CA 0.669 57.062 56.400 -0.012 0.000 0.799 107 E CB -0.035 29.665 29.700 0.001 0.000 0.748 107 E HN 0.251 nan 8.360 nan 0.000 0.449 108 L N 0.346 121.591 121.223 0.037 0.000 2.042 108 L HA -0.201 4.138 4.340 -0.001 0.000 0.210 108 L C 2.837 179.687 176.870 -0.033 0.000 1.076 108 L CA 1.255 56.158 54.840 0.104 0.000 0.749 108 L CB -0.404 41.815 42.059 0.267 0.000 0.893 108 L HN 0.097 nan 8.230 nan 0.000 0.432 109 R N 0.926 121.214 120.500 -0.353 0.000 2.081 109 R HA -0.208 4.132 4.340 -0.001 0.000 0.235 109 R C 2.184 178.271 176.300 -0.357 0.000 1.131 109 R CA 1.656 57.202 56.100 -0.924 0.000 0.960 109 R CB -0.318 29.480 30.300 -0.837 0.000 0.856 109 R HN 0.015 nan 8.270 nan 0.000 0.436 110 K N 0.078 120.365 120.400 -0.187 0.000 2.103 110 K HA -0.106 4.213 4.320 -0.001 0.000 0.207 110 K C 1.874 178.442 176.600 -0.053 0.000 1.048 110 K CA 1.650 57.879 56.287 -0.097 0.000 0.930 110 K CB 0.024 32.486 32.500 -0.064 0.000 0.716 110 K HN 0.237 nan 8.250 nan 0.000 0.444 111 Q N -0.770 119.011 119.800 -0.031 0.000 2.311 111 Q HA -0.018 4.322 4.340 -0.001 0.000 0.203 111 Q C 0.093 176.115 176.000 0.037 0.000 0.954 111 Q CA 0.231 56.031 55.803 -0.005 0.000 0.885 111 Q CB -0.123 28.609 28.738 -0.011 0.000 0.963 111 Q HN 0.249 nan 8.270 nan 0.000 0.471 112 F N 1.790 121.684 119.950 -0.094 0.000 2.504 112 F HA 0.146 4.672 4.527 -0.001 0.000 0.369 112 F C 0.001 175.831 175.800 0.051 0.000 1.082 112 F CA -0.241 57.763 58.000 0.006 0.000 1.216 112 F CB 0.761 39.788 39.000 0.046 0.000 1.108 112 F HN -0.290 nan 8.300 nan 0.000 0.554 113 S N 6.731 122.170 115.700 -0.434 0.000 2.672 113 S HA 0.320 4.789 4.470 -0.001 0.000 0.291 113 S C 0.525 174.847 174.600 -0.463 0.000 1.145 113 S CA -0.804 57.201 58.200 -0.324 0.000 1.013 113 S CB 0.867 64.010 63.200 -0.094 0.000 1.017 113 S HN 0.752 nan 8.310 nan 0.000 0.487 114 I N 5.859 126.187 120.570 -0.404 0.000 2.493 114 I HA 0.007 4.176 4.170 -0.001 0.000 0.254 114 I C 1.979 178.013 176.117 -0.138 0.000 1.160 114 I CA 1.668 62.806 61.300 -0.269 0.000 1.445 114 I CB -0.118 37.826 38.000 -0.094 0.000 1.086 114 I HN 0.721 nan 8.210 nan 0.000 0.433 115 K N -0.099 120.242 120.400 -0.100 0.000 2.057 115 K HA -0.107 4.212 4.320 -0.001 0.000 0.206 115 K C 2.244 178.815 176.600 -0.047 0.000 1.050 115 K CA 1.280 57.535 56.287 -0.053 0.000 0.935 115 K CB -0.202 32.278 32.500 -0.033 0.000 0.715 115 K HN 0.309 nan 8.250 nan 0.000 0.439 116 R N 0.840 121.323 120.500 -0.028 0.000 2.092 116 R HA -0.076 4.263 4.340 -0.001 0.000 0.231 116 R C 2.466 178.726 176.300 -0.066 0.000 1.119 116 R CA 0.900 57.027 56.100 0.045 0.000 0.970 116 R CB -0.401 30.018 30.300 0.198 0.000 0.864 116 R HN 0.179 nan 8.270 nan 0.000 0.440 117 L N 1.295 122.348 121.223 -0.282 0.000 2.017 117 L HA -0.188 4.151 4.340 -0.001 0.000 0.208 117 L C 1.673 178.393 176.870 -0.251 0.000 1.073 117 L CA 1.548 56.014 54.840 -0.625 0.000 0.745 117 L CB -0.242 41.432 42.059 -0.642 0.000 0.894 117 L HN 0.151 nan 8.230 nan 0.000 0.432 118 N N -0.246 118.379 118.700 -0.125 0.000 2.142 118 N HA -0.215 4.524 4.740 -0.001 0.000 0.186 118 N C 1.788 177.259 175.510 -0.066 0.000 1.023 118 N CA 1.266 54.271 53.050 -0.074 0.000 0.852 118 N CB -0.326 38.133 38.487 -0.047 0.000 0.998 118 N HN 0.425 nan 8.380 nan 0.000 0.424 119 E N 1.039 121.209 120.200 -0.051 0.000 2.072 119 E HA -0.028 4.321 4.350 -0.001 0.000 0.191 119 E C 1.519 178.113 176.600 -0.011 0.000 0.985 119 E CA 0.678 57.064 56.400 -0.023 0.000 0.801 119 E CB -0.023 29.674 29.700 -0.005 0.000 0.750 119 E HN 0.341 nan 8.360 nan 0.000 0.452 120 M N 0.331 119.923 119.600 -0.012 0.000 2.659 120 M HA -0.003 4.476 4.480 -0.001 0.000 0.243 120 M C -0.332 175.976 176.300 0.013 0.000 1.111 120 M CA 0.425 55.741 55.300 0.026 0.000 1.070 120 M CB 0.006 32.654 32.600 0.079 0.000 1.525 120 M HN -0.036 nan 8.290 nan 0.000 0.517 121 E N 1.671 121.856 120.200 -0.026 0.000 2.222 121 E HA -0.198 4.151 4.350 -0.001 0.000 0.189 121 E C -0.700 175.910 176.600 0.018 0.000 1.415 121 E CA -0.096 56.290 56.400 -0.023 0.000 0.689 121 E CB -1.192 28.495 29.700 -0.022 0.000 1.107 121 E HN 0.341 nan 8.360 nan 0.000 0.350 122 I N 1.299 121.872 120.570 0.006 0.000 2.648 122 I HA -0.053 4.117 4.170 -0.001 0.000 0.284 122 I C 1.028 177.184 176.117 0.066 0.000 1.153 122 I CA 0.105 61.448 61.300 0.072 0.000 1.426 122 I CB -0.298 37.717 38.000 0.024 0.000 1.381 122 I HN 0.195 nan 8.210 nan 0.000 0.571 123 Y N 9.224 129.481 120.300 -0.071 0.000 2.702 123 Y HA 0.027 4.576 4.550 -0.001 0.000 0.336 123 Y C -1.188 174.430 175.900 -0.469 0.000 1.235 123 Y CA -0.772 57.206 58.100 -0.205 0.000 1.492 123 Y CB 0.539 38.843 38.460 -0.261 0.000 1.308 123 Y HN 0.426 nan 8.280 nan 0.000 0.589 124 P HA 0.073 nan 4.420 nan 0.000 0.253 124 P C 0.524 177.509 177.300 -0.525 0.000 1.281 124 P CA 1.317 63.688 63.100 -1.214 0.000 0.792 124 P CB -0.063 31.114 31.700 -0.871 0.000 1.193 125 G N -0.083 108.558 108.800 -0.265 0.000 2.143 125 G HA2 -0.210 3.749 3.960 -0.001 0.000 0.249 125 G HA3 -0.210 3.749 3.960 -0.001 0.000 0.249 125 G C 0.107 174.896 174.900 -0.186 0.000 0.981 125 G CA 0.092 45.096 45.100 -0.161 0.000 0.665 125 G HN 0.501 nan 8.290 nan 0.000 0.528 126 V N -1.875 117.888 119.914 -0.251 0.000 2.644 126 V HA 0.859 4.979 4.120 -0.001 0.000 0.295 126 V C 0.668 176.449 176.094 -0.521 0.000 1.053 126 V CA -0.223 61.870 62.300 -0.345 0.000 0.987 126 V CB 1.501 33.099 31.823 -0.375 0.000 1.006 126 V HN 0.273 nan 8.190 nan 0.000 0.472 127 T N 4.074 118.373 114.554 -0.426 0.000 2.909 127 T HA 0.636 4.985 4.350 -0.001 0.000 0.289 127 T C -0.705 173.686 174.700 -0.515 0.000 1.005 127 T CA 0.346 62.222 62.100 -0.373 0.000 1.084 127 T CB 0.539 69.301 68.868 -0.176 0.000 0.975 127 T HN 0.503 nan 8.240 nan 0.000 0.509 128 F N 0.668 120.582 119.950 -0.060 0.000 2.546 128 F HA 0.428 4.955 4.527 -0.001 0.000 0.320 128 F C 0.870 176.642 175.800 -0.046 0.000 1.076 128 F CA -1.049 56.916 58.000 -0.058 0.000 0.928 128 F CB 1.430 40.379 39.000 -0.085 0.000 1.189 128 F HN 0.417 nan 8.300 nan 0.000 0.465 129 S N 1.154 116.958 115.700 0.174 0.000 2.568 129 S HA 0.002 4.471 4.470 -0.001 0.000 0.282 129 S C 1.056 175.706 174.600 0.084 0.000 1.338 129 S CA -0.368 57.884 58.200 0.087 0.000 1.045 129 S CB 0.496 63.736 63.200 0.067 0.000 0.873 129 S HN 0.682 nan 8.310 nan 0.000 0.516 130 E N 1.239 121.467 120.200 0.047 0.000 2.418 130 E HA -0.126 4.223 4.350 -0.001 0.000 0.197 130 E C 1.154 177.771 176.600 0.028 0.000 1.026 130 E CA 0.598 57.017 56.400 0.031 0.000 0.862 130 E CB 0.021 29.729 29.700 0.013 0.000 0.799 130 E HN 0.619 nan 8.360 nan 0.000 0.518 131 E N 0.151 120.369 120.200 0.030 0.000 2.427 131 E HA -0.050 4.299 4.350 -0.001 0.000 0.196 131 E C 1.192 177.806 176.600 0.024 0.000 1.028 131 E CA 0.449 56.864 56.400 0.024 0.000 0.864 131 E CB 0.200 29.912 29.700 0.021 0.000 0.813 131 E HN 0.231 nan 8.360 nan 0.000 0.514 132 L N 0.471 121.709 121.223 0.025 0.000 2.611 132 L HA 0.095 4.434 4.340 -0.001 0.000 0.229 132 L C 2.026 178.897 176.870 0.002 0.000 1.137 132 L CA 0.041 54.878 54.840 -0.005 0.000 0.901 132 L CB -0.022 42.017 42.059 -0.033 0.000 1.098 132 L HN 0.149 nan 8.230 nan 0.000 0.456 133 E N 1.270 121.503 120.200 0.056 0.000 2.033 133 E HA -0.235 4.114 4.350 -0.001 0.000 0.199 133 E C 2.163 178.898 176.600 0.224 0.000 1.011 133 E CA 1.708 58.209 56.400 0.168 0.000 0.815 133 E CB -0.115 29.659 29.700 0.122 0.000 0.755 133 E HN 0.472 nan 8.360 nan 0.000 0.451 134 G N 0.146 109.020 108.800 0.122 0.000 2.446 134 G HA2 -0.333 3.626 3.960 -0.001 0.000 0.217 134 G HA3 -0.333 3.626 3.960 -0.001 0.000 0.217 134 G C 1.462 176.413 174.900 0.085 0.000 1.168 134 G CA 1.067 46.231 45.100 0.107 0.000 0.771 134 G HN 0.325 nan 8.290 nan 0.000 0.551 135 Q N -0.712 119.102 119.800 0.023 0.000 2.050 135 Q HA -0.057 4.282 4.340 -0.001 0.000 0.202 135 Q C 2.528 178.471 176.000 -0.095 0.000 0.980 135 Q CA 1.141 56.925 55.803 -0.032 0.000 0.840 135 Q CB -0.307 28.402 28.738 -0.048 0.000 0.898 135 Q HN 0.403 nan 8.270 nan 0.000 0.424 136 L N 0.262 121.408 121.223 -0.130 0.000 2.012 136 L HA -0.171 4.168 4.340 -0.001 0.000 0.210 136 L C 2.047 178.743 176.870 -0.289 0.000 1.073 136 L CA 1.665 56.349 54.840 -0.261 0.000 0.748 136 L CB -0.773 41.097 42.059 -0.314 0.000 0.891 136 L HN 0.174 nan 8.230 nan 0.000 0.431 137 F N 0.413 120.095 119.950 -0.446 0.000 2.095 137 F HA -0.213 4.314 4.527 -0.001 0.000 0.298 137 F C 2.320 177.896 175.800 -0.373 0.000 1.104 137 F CA 1.794 59.360 58.000 -0.723 0.000 1.232 137 F CB -0.745 37.886 39.000 -0.614 0.000 0.987 137 F HN 0.152 nan 8.300 nan 0.000 0.475 138 A N -0.887 121.806 122.820 -0.212 0.000 1.908 138 A HA -0.232 4.087 4.320 -0.001 0.000 0.218 138 A C 2.373 179.793 177.584 -0.275 0.000 1.181 138 A CA 2.030 53.933 52.037 -0.224 0.000 0.627 138 A CB -1.491 17.474 19.000 -0.058 0.000 0.818 138 A HN 0.483 nan 8.150 nan 0.000 0.445 139 S N -0.587 114.973 115.700 -0.233 0.000 2.382 139 S HA -0.107 4.363 4.470 -0.001 0.000 0.228 139 S C 1.878 176.360 174.600 -0.197 0.000 1.027 139 S CA 1.385 59.479 58.200 -0.176 0.000 0.991 139 S CB -0.511 62.600 63.200 -0.148 0.000 0.823 139 S HN 0.497 nan 8.310 nan 0.000 0.469 140 I N 1.149 121.534 120.570 -0.308 0.000 2.252 140 I HA -0.150 4.020 4.170 -0.001 0.000 0.245 140 I C 2.426 178.342 176.117 -0.335 0.000 1.102 140 I CA 0.949 62.082 61.300 -0.278 0.000 1.385 140 I CB -0.262 37.520 38.000 -0.363 0.000 1.064 140 I HN 0.337 nan 8.210 nan 0.000 0.414 141 M N -0.226 119.058 119.600 -0.526 0.000 2.213 141 M HA -0.172 4.307 4.480 -0.001 0.000 0.263 141 M C 2.355 178.508 176.300 -0.244 0.000 1.062 141 M CA 1.551 56.591 55.300 -0.433 0.000 1.105 141 M CB -1.109 31.173 32.600 -0.529 0.000 1.385 141 M HN 0.258 nan 8.290 nan 0.000 0.417 142 L N 0.866 121.967 121.223 -0.203 0.000 2.056 142 L HA -0.157 4.182 4.340 -0.001 0.000 0.207 142 L C 1.792 178.600 176.870 -0.103 0.000 1.078 142 L CA 1.991 56.756 54.840 -0.126 0.000 0.749 142 L CB -0.885 41.117 42.059 -0.095 0.000 0.901 142 L HN 0.172 nan 8.230 nan 0.000 0.433 143 D N -0.791 119.554 120.400 -0.092 0.000 2.144 143 D HA -0.237 4.403 4.640 -0.001 0.000 0.199 143 D C 2.210 178.439 176.300 -0.117 0.000 0.984 143 D CA 1.599 55.565 54.000 -0.056 0.000 0.834 143 D CB -0.124 40.684 40.800 0.014 0.000 0.955 143 D HN 0.435 nan 8.370 nan 0.000 0.465 144 M N 0.608 120.122 119.600 -0.143 0.000 2.117 144 M HA -0.164 4.316 4.480 -0.001 0.000 0.262 144 M C 1.622 177.821 176.300 -0.168 0.000 1.065 144 M CA 1.423 56.622 55.300 -0.167 0.000 1.114 144 M CB 0.178 32.683 32.600 -0.158 0.000 1.361 144 M HN -0.193 nan 8.290 nan 0.000 0.408 145 E N 0.786 120.903 120.200 -0.139 0.000 2.110 145 E HA -0.176 4.173 4.350 -0.001 0.000 0.193 145 E C 1.884 178.410 176.600 -0.123 0.000 0.988 145 E CA 1.222 57.553 56.400 -0.115 0.000 0.804 145 E CB -0.279 29.365 29.700 -0.093 0.000 0.745 145 E HN 0.613 nan 8.360 nan 0.000 0.458 146 K N 0.348 120.671 120.400 -0.128 0.000 2.097 146 K HA -0.106 4.213 4.320 -0.001 0.000 0.205 146 K C 2.184 178.655 176.600 -0.215 0.000 1.050 146 K CA 0.563 56.775 56.287 -0.125 0.000 0.938 146 K CB -0.146 32.306 32.500 -0.080 0.000 0.718 146 K HN -0.006 nan 8.250 nan 0.000 0.442 147 L N 1.623 122.646 121.223 -0.333 0.000 2.027 147 L HA -0.106 4.233 4.340 -0.001 0.000 0.206 147 L C 1.907 178.432 176.870 -0.575 0.000 1.074 147 L CA 1.459 55.917 54.840 -0.636 0.000 0.745 147 L CB -0.251 41.316 42.059 -0.820 0.000 0.898 147 L HN 0.118 nan 8.230 nan 0.000 0.433 148 I N -1.038 119.348 120.570 -0.306 0.000 2.163 148 I HA -0.347 3.823 4.170 -0.001 0.000 0.243 148 I C 2.390 178.457 176.117 -0.083 0.000 1.085 148 I CA 1.560 62.783 61.300 -0.128 0.000 1.347 148 I CB -0.452 37.507 38.000 -0.068 0.000 1.044 148 I HN 0.229 nan 8.210 nan 0.000 0.408 149 S N 0.525 116.162 115.700 -0.103 0.000 2.382 149 S HA -0.158 4.311 4.470 -0.001 0.000 0.228 149 S C 2.212 176.780 174.600 -0.053 0.000 1.027 149 S CA 1.282 59.446 58.200 -0.060 0.000 0.991 149 S CB -0.322 62.843 63.200 -0.058 0.000 0.823 149 S HN 0.555 nan 8.310 nan 0.000 0.469 150 A N 0.826 123.575 122.820 -0.119 0.000 1.877 150 A HA -0.082 4.237 4.320 -0.001 0.000 0.216 150 A C 1.906 179.508 177.584 0.030 0.000 1.186 150 A CA 1.368 53.355 52.037 -0.084 0.000 0.620 150 A CB -0.948 17.946 19.000 -0.176 0.000 0.822 150 A HN 0.487 nan 8.150 nan 0.000 0.443 151 Y N 0.147 120.415 120.300 -0.053 0.000 2.165 151 Y HA -0.165 4.385 4.550 -0.001 0.000 0.286 151 Y C 2.598 178.484 175.900 -0.024 0.000 1.155 151 Y CA 1.307 59.384 58.100 -0.038 0.000 1.164 151 Y CB -0.751 37.676 38.460 -0.055 0.000 0.978 151 Y HN 0.294 nan 8.280 nan 0.000 0.513 152 R N -0.359 120.224 120.500 0.139 0.000 2.096 152 R HA -0.163 4.176 4.340 -0.001 0.000 0.235 152 R C 2.437 178.765 176.300 0.048 0.000 1.127 152 R CA 1.422 57.564 56.100 0.070 0.000 0.968 152 R CB -0.307 30.017 30.300 0.039 0.000 0.861 152 R HN 0.265 nan 8.270 nan 0.000 0.440 153 R N 0.918 121.443 120.500 0.042 0.000 2.070 153 R HA -0.102 4.237 4.340 -0.001 0.000 0.233 153 R C 2.226 178.544 176.300 0.029 0.000 1.137 153 R CA 1.654 57.770 56.100 0.027 0.000 0.945 153 R CB -0.131 30.181 30.300 0.019 0.000 0.845 153 R HN 0.155 nan 8.270 nan 0.000 0.430 154 M N 0.538 120.169 119.600 0.052 0.000 2.108 154 M HA -0.206 4.273 4.480 -0.001 0.000 0.261 154 M C 2.338 178.642 176.300 0.007 0.000 1.066 154 M CA 1.375 56.697 55.300 0.036 0.000 1.107 154 M CB -0.437 32.213 32.600 0.083 0.000 1.356 154 M HN 0.231 nan 8.290 nan 0.000 0.406 155 L N 0.989 122.228 121.223 0.027 0.000 1.989 155 L HA -0.209 4.131 4.340 -0.001 0.000 0.211 155 L C 2.598 179.471 176.870 0.004 0.000 1.071 155 L CA 2.023 56.871 54.840 0.013 0.000 0.749 155 L CB -0.704 41.369 42.059 0.023 0.000 0.890 155 L HN 0.272 nan 8.230 nan 0.000 0.431 156 R N -1.152 119.354 120.500 0.009 0.000 2.152 156 R HA -0.140 4.199 4.340 -0.001 0.000 0.232 156 R C 1.654 177.952 176.300 -0.003 0.000 1.117 156 R CA 1.414 57.517 56.100 0.005 0.000 0.981 156 R CB -0.297 30.007 30.300 0.008 0.000 0.870 156 R HN 0.480 nan 8.270 nan 0.000 0.451 157 Q N -0.262 119.532 119.800 -0.010 0.000 2.403 157 Q HA 0.127 4.466 4.340 -0.001 0.000 0.203 157 Q C 0.913 176.891 176.000 -0.037 0.000 0.932 157 Q CA 0.868 56.660 55.803 -0.018 0.000 0.945 157 Q CB 1.093 29.821 28.738 -0.017 0.000 1.045 157 Q HN 0.685 nan 8.270 nan 0.000 0.511 158 G N 1.507 110.279 108.800 -0.047 0.000 2.143 158 G HA2 -0.217 3.743 3.960 -0.001 0.000 0.249 158 G HA3 -0.217 3.743 3.960 -0.001 0.000 0.249 158 G C 0.168 174.946 174.900 -0.203 0.000 0.981 158 G CA 0.197 45.254 45.100 -0.072 0.000 0.665 158 G HN 0.267 nan 8.290 nan 0.000 0.528 159 N N -0.110 118.453 118.700 -0.229 0.000 2.491 159 N HA 0.669 5.409 4.740 -0.001 0.000 0.279 159 N C 0.039 175.246 175.510 -0.506 0.000 1.236 159 N CA -0.206 52.596 53.050 -0.413 0.000 0.982 159 N CB 0.584 38.969 38.487 -0.170 0.000 1.194 159 N HN 0.503 nan 8.380 nan 0.000 0.582 160 H N -1.169 117.912 119.070 0.018 0.000 2.710 160 H HA 0.727 5.282 4.556 -0.002 0.000 0.361 160 H C -0.631 174.678 175.328 -0.032 0.000 1.175 160 H CA -1.050 54.977 56.048 -0.035 0.000 1.206 160 H CB 1.383 31.047 29.762 -0.163 0.000 1.750 160 H HN 0.580 nan 8.280 nan 0.000 0.553 161 A N 1.819 124.686 122.820 0.078 0.000 2.317 161 A HA 0.616 4.935 4.320 -0.001 0.000 0.327 161 A C -1.012 176.607 177.584 0.057 0.000 1.178 161 A CA -0.643 51.462 52.037 0.114 0.000 0.817 161 A CB 0.435 19.550 19.000 0.191 0.000 1.189 161 A HN 0.576 nan 8.150 nan 0.000 0.489 162 L N 2.112 123.387 121.223 0.087 0.000 2.376 162 L HA 0.392 4.731 4.340 -0.001 0.000 0.275 162 L C -0.295 176.586 176.870 0.018 0.000 0.987 162 L CA -0.372 54.475 54.840 0.013 0.000 0.828 162 L CB 2.314 44.355 42.059 -0.030 0.000 1.249 162 L HN 0.709 nan 8.230 nan 0.000 0.409 163 T N 2.952 117.494 114.554 -0.020 0.000 2.771 163 T HA 0.444 4.793 4.350 -0.001 0.000 0.291 163 T C -0.159 174.328 174.700 -0.355 0.000 0.954 163 T CA -0.269 61.737 62.100 -0.157 0.000 1.045 163 T CB 1.324 70.169 68.868 -0.039 0.000 0.917 163 T HN 0.174 nan 8.240 nan 0.000 0.484 164 V N 5.753 125.271 119.914 -0.659 0.000 2.407 164 V HA 0.512 4.631 4.120 -0.001 0.000 0.291 164 V C -0.302 175.310 176.094 -0.804 0.000 1.018 164 V CA -0.741 61.108 62.300 -0.752 0.000 0.842 164 V CB 1.325 32.456 31.823 -1.155 0.000 0.996 164 V HN 0.806 nan 8.190 nan 0.000 0.426 165 I N 5.724 125.956 120.570 -0.564 0.000 2.448 165 I HA 0.727 4.896 4.170 -0.001 0.000 0.281 165 I C -0.585 175.283 176.117 -0.415 0.000 1.027 165 I CA -0.456 60.452 61.300 -0.655 0.000 1.111 165 I CB 1.802 39.250 38.000 -0.920 0.000 1.236 165 I HN 0.468 nan 8.210 nan 0.000 0.452 166 V N 0.000 119.748 119.914 -0.276 0.000 2.409 166 V HA 0.000 4.119 4.120 -0.001 0.000 0.244 166 V CA 0.000 62.205 62.300 -0.158 0.000 1.235 166 V CB 0.000 31.757 31.823 -0.110 0.000 1.184 166 V HN 0.000 nan 8.190 nan 0.000 0.556