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_B DATA FIRST_RESID 3 DATA SEQUENCE MIGYFAEIDS EKINQLLEXX XXXXXXXIHD TLSGLRRLDI DKRWDFLHFG DATA SEQUENCE LTGTSAFDPA KNDPLSRAVL GEHSLXXXXX XFLGLTWNQE 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 0.000 176.509 176.300 0.349 0.000 1.140 3 M CA 0.000 55.430 55.300 0.217 0.000 0.988 3 M CB 0.000 32.634 32.600 0.057 0.000 1.302 4 I N 0.151 120.828 120.570 0.178 0.000 2.676 4 I HA 1.063 5.233 4.170 0.001 0.000 0.309 4 I C 0.253 176.331 176.117 -0.064 0.000 0.990 4 I CA -0.213 61.212 61.300 0.208 0.000 1.168 4 I CB 1.657 39.765 38.000 0.180 0.000 1.343 4 I HN 0.542 nan 8.210 nan 0.000 0.482 5 G N 3.385 112.171 108.800 -0.024 0.000 2.542 5 G HA2 0.684 4.644 3.960 0.001 0.000 0.311 5 G HA3 0.684 4.644 3.960 0.001 0.000 0.311 5 G C -1.712 173.039 174.900 -0.249 0.000 1.298 5 G CA -0.678 44.189 45.100 -0.388 0.000 0.973 5 G HN 0.912 nan 8.290 nan 0.000 0.487 6 Y N -0.542 119.442 120.300 -0.527 0.000 2.562 6 Y HA 0.775 5.325 4.550 0.000 0.000 0.345 6 Y C -1.812 173.703 175.900 -0.642 0.000 1.045 6 Y CA -2.743 55.080 58.100 -0.462 0.000 1.028 6 Y CB 1.465 39.822 38.460 -0.172 0.000 1.297 6 Y HN 0.340 nan 8.280 nan 0.000 0.463 7 F N 2.347 122.407 119.950 0.184 0.000 2.325 7 F HA 0.792 5.320 4.527 0.001 0.000 0.369 7 F C 0.378 176.285 175.800 0.179 0.000 1.095 7 F CA -0.771 57.292 58.000 0.105 0.000 1.082 7 F CB 1.206 40.217 39.000 0.018 0.000 1.289 7 F HN 0.843 nan 8.300 nan 0.000 0.462 8 A N 2.514 125.520 122.820 0.310 0.000 2.293 8 A HA 0.545 4.866 4.320 0.001 0.000 0.302 8 A C -0.333 177.363 177.584 0.187 0.000 1.119 8 A CA -0.600 51.592 52.037 0.257 0.000 0.823 8 A CB 0.770 19.945 19.000 0.291 0.000 1.097 8 A HN 0.717 nan 8.150 nan 0.000 0.491 9 E N 1.284 121.568 120.200 0.139 0.000 2.134 9 E HA 0.553 4.903 4.350 0.001 0.000 0.278 9 E C -1.404 175.247 176.600 0.084 0.000 0.959 9 E CA -0.302 56.163 56.400 0.108 0.000 0.783 9 E CB 0.793 30.544 29.700 0.084 0.000 1.095 9 E HN 0.598 nan 8.360 nan 0.000 0.399 10 I N 4.071 124.694 120.570 0.088 0.000 2.545 10 I HA 0.261 4.431 4.170 0.001 0.000 0.292 10 I C -0.937 175.258 176.117 0.130 0.000 1.040 10 I CA -0.923 60.432 61.300 0.091 0.000 1.068 10 I CB 1.409 39.453 38.000 0.073 0.000 1.251 10 I HN 0.625 nan 8.210 nan 0.000 0.424 11 D N 4.294 124.762 120.400 0.114 0.000 2.387 11 D HA 0.231 4.871 4.640 0.001 0.000 0.251 11 D C 0.708 177.167 176.300 0.264 0.000 1.141 11 D CA -0.480 53.598 54.000 0.130 0.000 0.987 11 D CB 1.263 42.105 40.800 0.069 0.000 1.116 11 D HN 0.411 nan 8.370 nan 0.000 0.491 12 S N -0.525 115.367 115.700 0.321 0.000 2.370 12 S HA -0.250 4.221 4.470 0.001 0.000 0.226 12 S C 1.558 176.273 174.600 0.193 0.000 1.033 12 S CA 1.545 59.965 58.200 0.368 0.000 1.011 12 S CB -0.451 62.945 63.200 0.325 0.000 0.852 12 S HN 0.747 nan 8.310 nan 0.000 0.457 13 E N 1.158 121.436 120.200 0.130 0.000 2.058 13 E HA -0.223 4.128 4.350 0.001 0.000 0.194 13 E C 1.922 178.566 176.600 0.074 0.000 0.997 13 E CA 1.256 57.707 56.400 0.085 0.000 0.801 13 E CB -0.044 29.693 29.700 0.062 0.000 0.746 13 E HN 0.427 nan 8.360 nan 0.000 0.450 14 K N -0.037 120.408 120.400 0.075 0.000 2.057 14 K HA -0.128 4.192 4.320 0.001 0.000 0.206 14 K C 2.255 178.879 176.600 0.041 0.000 1.050 14 K CA 1.110 57.428 56.287 0.052 0.000 0.935 14 K CB -0.198 32.331 32.500 0.049 0.000 0.715 14 K HN 0.169 nan 8.250 nan 0.000 0.439 15 I N 2.293 122.894 120.570 0.053 0.000 2.315 15 I HA -0.243 3.927 4.170 0.001 0.000 0.248 15 I C 1.459 177.590 176.117 0.024 0.000 1.117 15 I CA 1.484 62.781 61.300 -0.006 0.000 1.404 15 I CB -0.284 37.655 38.000 -0.101 0.000 1.071 15 I HN 0.137 nan 8.210 nan 0.000 0.419 16 N N 0.325 119.074 118.700 0.082 0.000 2.120 16 N HA -0.255 4.486 4.740 0.001 0.000 0.188 16 N C 1.819 177.357 175.510 0.046 0.000 1.024 16 N CA 1.462 54.564 53.050 0.087 0.000 0.852 16 N CB -0.435 38.105 38.487 0.089 0.000 1.003 16 N HN 0.604 nan 8.380 nan 0.000 0.424 17 Q N 0.875 120.697 119.800 0.037 0.000 2.170 17 Q HA -0.088 4.253 4.340 0.001 0.000 0.203 17 Q C 2.324 178.330 176.000 0.010 0.000 0.976 17 Q CA 1.501 57.318 55.803 0.022 0.000 0.858 17 Q CB -0.089 28.663 28.738 0.022 0.000 0.907 17 Q HN 0.336 nan 8.270 nan 0.000 0.433 18 L N 0.017 121.241 121.223 0.002 0.000 2.044 18 L HA 0.011 4.352 4.340 0.001 0.000 0.205 18 L C 2.361 179.220 176.870 -0.017 0.000 1.075 18 L CA 1.583 56.413 54.840 -0.018 0.000 0.747 18 L CB -1.552 40.485 42.059 -0.037 0.000 0.903 18 L HN 0.366 nan 8.230 nan 0.000 0.435 19 L N -0.468 120.750 121.223 -0.008 0.000 2.642 19 L HA -0.020 4.320 4.340 0.001 0.000 0.236 19 L C 1.372 178.247 176.870 0.008 0.000 1.169 19 L CA -0.077 54.764 54.840 0.001 0.000 0.851 19 L CB -0.530 41.548 42.059 0.032 0.000 0.968 19 L HN 0.559 nan 8.230 nan 0.000 0.453 31 H N 2.263 121.338 119.070 0.009 0.000 2.518 31 H HA 0.029 4.585 4.556 0.000 0.000 0.289 31 H C 1.373 176.712 175.328 0.019 0.000 1.051 31 H CA 1.726 57.786 56.048 0.019 0.000 1.280 31 H CB -0.113 29.658 29.762 0.015 0.000 1.380 31 H HN 0.407 nan 8.280 nan 0.000 0.566 32 D N -0.164 120.306 120.400 0.117 0.000 2.149 32 D HA -0.079 4.562 4.640 0.001 0.000 0.201 32 D C 1.708 178.034 176.300 0.044 0.000 0.972 32 D CA 1.369 55.411 54.000 0.071 0.000 0.835 32 D CB -0.074 40.760 40.800 0.056 0.000 0.966 32 D HN 0.377 nan 8.370 nan 0.000 0.476 33 T N 1.701 116.272 114.554 0.029 0.000 2.770 33 T HA -0.003 4.347 4.350 0.001 0.000 0.263 33 T C 2.329 177.048 174.700 0.032 0.000 1.039 33 T CA 0.369 62.482 62.100 0.021 0.000 1.142 33 T CB -0.178 68.692 68.868 0.005 0.000 0.868 33 T HN 0.078 nan 8.240 nan 0.000 0.435 34 L N 1.845 123.093 121.223 0.041 0.000 2.042 34 L HA -0.133 4.208 4.340 0.001 0.000 0.210 34 L C 2.908 179.811 176.870 0.056 0.000 1.076 34 L CA 1.624 56.514 54.840 0.083 0.000 0.749 34 L CB -1.004 41.138 42.059 0.137 0.000 0.893 34 L HN 0.398 nan 8.230 nan 0.000 0.432 35 S N -0.157 115.569 115.700 0.044 0.000 2.465 35 S HA -0.118 4.352 4.470 0.001 0.000 0.241 35 S C 1.775 176.369 174.600 -0.011 0.000 1.000 35 S CA 1.053 59.255 58.200 0.004 0.000 0.964 35 S CB -0.622 62.590 63.200 0.020 0.000 0.763 35 S HN 0.478 nan 8.310 nan 0.000 0.512 36 G N 0.489 109.293 108.800 0.006 0.000 2.986 36 G HA2 0.387 4.348 3.960 0.001 0.000 0.213 36 G HA3 0.387 4.348 3.960 0.001 0.000 0.213 36 G C 0.315 175.217 174.900 0.004 0.000 1.156 36 G CA -0.454 44.648 45.100 0.003 0.000 0.763 36 G HN 0.472 nan 8.290 nan 0.000 0.547 37 L N 0.842 122.070 121.223 0.008 0.000 2.371 37 L HA 0.412 4.753 4.340 0.001 0.000 0.272 37 L C 0.866 177.735 176.870 -0.001 0.000 1.124 37 L CA -0.908 53.945 54.840 0.021 0.000 0.816 37 L CB 1.156 43.250 42.059 0.059 0.000 1.129 37 L HN 0.049 nan 8.230 nan 0.000 0.448 38 R N 3.642 124.151 120.500 0.015 0.000 2.594 38 R HA 0.358 4.698 4.340 0.001 0.000 0.272 38 R C -0.576 175.741 176.300 0.028 0.000 1.074 38 R CA -0.380 55.724 56.100 0.007 0.000 1.105 38 R CB 0.611 30.923 30.300 0.020 0.000 1.008 38 R HN 0.719 nan 8.270 nan 0.000 0.472 39 R N 3.555 124.060 120.500 0.008 0.000 2.710 39 R HA 0.265 4.606 4.340 0.001 0.000 0.270 39 R C -2.094 174.252 176.300 0.076 0.000 1.021 39 R CA -0.924 55.216 56.100 0.068 0.000 0.889 39 R CB 0.533 30.836 30.300 0.005 0.000 1.243 39 R HN 0.496 nan 8.270 nan 0.000 0.464 40 L N 1.846 123.173 121.223 0.174 0.000 2.265 40 L HA 0.460 4.800 4.340 0.001 0.000 0.289 40 L C -0.795 176.215 176.870 0.234 0.000 1.033 40 L CA -0.012 54.936 54.840 0.180 0.000 0.814 40 L CB 1.116 43.298 42.059 0.205 0.000 1.203 40 L HN 0.651 nan 8.230 nan 0.000 0.423 41 D N 5.681 126.168 120.400 0.145 0.000 2.349 41 D HA 0.234 4.874 4.640 0.001 0.000 0.232 41 D C 0.324 176.720 176.300 0.161 0.000 1.071 41 D CA -0.282 53.804 54.000 0.144 0.000 0.832 41 D CB 1.115 41.949 40.800 0.057 0.000 1.086 41 D HN 0.724 nan 8.370 nan 0.000 0.504 42 I N 0.974 121.665 120.570 0.202 0.000 3.736 42 I HA 0.275 4.446 4.170 0.001 0.000 0.338 42 I C 0.585 176.828 176.117 0.210 0.000 1.558 42 I CA -0.601 60.826 61.300 0.212 0.000 1.147 42 I CB 0.086 38.257 38.000 0.285 0.000 1.275 42 I HN 0.236 nan 8.210 nan 0.000 0.454 43 D N 3.402 123.915 120.400 0.188 0.000 3.750 43 D HA -0.347 4.293 4.640 0.001 0.000 0.149 43 D C 0.648 177.122 176.300 0.290 0.000 0.867 43 D CA 2.586 56.704 54.000 0.197 0.000 1.010 43 D CB -0.309 40.581 40.800 0.150 0.000 0.462 43 D HN 0.538 nan 8.370 nan 0.000 0.436 44 K N -0.047 120.482 120.400 0.215 0.000 2.576 44 K HA 0.281 4.601 4.320 0.001 0.000 0.209 44 K C 0.669 177.130 176.600 -0.232 0.000 1.049 44 K CA -0.116 56.272 56.287 0.167 0.000 1.140 44 K CB 0.439 33.039 32.500 0.167 0.000 0.871 44 K HN 0.200 nan 8.250 nan 0.000 0.479 45 R N 0.454 120.908 120.500 -0.077 0.000 2.334 45 R HA 0.043 4.384 4.340 0.001 0.000 0.216 45 R C 1.407 177.661 176.300 -0.077 0.000 0.905 45 R CA -0.065 55.952 56.100 -0.137 0.000 1.064 45 R CB 0.122 30.536 30.300 0.189 0.000 1.046 45 R HN 0.425 nan 8.270 nan 0.000 0.508 46 W N 0.652 121.957 121.300 0.007 0.000 2.342 46 W HA -0.129 4.531 4.660 0.001 0.000 0.297 46 W C 0.641 177.194 176.519 0.057 0.000 1.213 46 W CA 0.691 58.062 57.345 0.043 0.000 1.251 46 W CB -0.769 28.640 29.460 -0.084 0.000 1.136 46 W HN -0.035 nan 8.180 nan 0.000 0.526 47 D N 0.427 120.497 120.400 -0.549 0.000 2.234 47 D HA -0.087 4.553 4.640 0.001 0.000 0.205 47 D C 1.928 178.310 176.300 0.138 0.000 0.962 47 D CA 0.913 54.751 54.000 -0.270 0.000 0.855 47 D CB -0.451 39.962 40.800 -0.645 0.000 0.951 47 D HN -0.119 nan 8.370 nan 0.000 0.500 48 F N 0.458 120.439 119.950 0.052 0.000 2.134 48 F HA -0.072 4.455 4.527 0.001 0.000 0.299 48 F C 2.198 178.140 175.800 0.237 0.000 1.097 48 F CA 0.397 58.508 58.000 0.185 0.000 1.264 48 F CB -1.190 37.875 39.000 0.109 0.000 1.001 48 F HN 0.048 nan 8.300 nan 0.000 0.479 49 L N -0.367 121.070 121.223 0.356 0.000 2.017 49 L HA -0.221 4.119 4.340 0.001 0.000 0.208 49 L C 2.634 179.645 176.870 0.235 0.000 1.073 49 L CA 2.017 56.995 54.840 0.231 0.000 0.745 49 L CB -1.234 40.951 42.059 0.210 0.000 0.894 49 L HN 0.214 nan 8.230 nan 0.000 0.432 50 H N -1.289 117.907 119.070 0.210 0.000 2.353 50 H HA -0.250 4.307 4.556 0.001 0.000 0.300 50 H C 2.112 177.570 175.328 0.216 0.000 1.090 50 H CA 2.304 58.457 56.048 0.175 0.000 1.327 50 H CB -0.301 29.552 29.762 0.151 0.000 1.383 50 H HN 0.476 nan 8.280 nan 0.000 0.508 51 F N 1.009 121.169 119.950 0.350 0.000 2.146 51 F HA -0.019 4.508 4.527 0.001 0.000 0.298 51 F C 2.616 178.597 175.800 0.302 0.000 1.096 51 F CA 1.607 59.804 58.000 0.328 0.000 1.275 51 F CB -0.693 38.519 39.000 0.353 0.000 1.008 51 F HN 0.161 nan 8.300 nan 0.000 0.480 52 G N 0.351 109.329 108.800 0.297 0.000 2.448 52 G HA2 -0.163 3.797 3.960 0.001 0.000 0.219 52 G HA3 -0.163 3.797 3.960 0.001 0.000 0.219 52 G C 1.587 176.503 174.900 0.026 0.000 1.127 52 G CA 1.094 46.295 45.100 0.168 0.000 0.766 52 G HN 0.450 nan 8.290 nan 0.000 0.552 53 L N 0.267 121.470 121.223 -0.032 0.000 2.463 53 L HA 0.152 4.493 4.340 0.001 0.000 0.219 53 L C 2.724 179.525 176.870 -0.114 0.000 1.088 53 L CA 1.381 56.177 54.840 -0.074 0.000 0.849 53 L CB 0.175 42.174 42.059 -0.101 0.000 1.012 53 L HN 0.388 nan 8.230 nan 0.000 0.468 54 T N -5.433 109.027 114.554 -0.157 0.000 2.964 54 T HA 0.260 4.610 4.350 0.001 0.000 0.250 54 T C 1.424 176.056 174.700 -0.113 0.000 0.982 54 T CA 0.639 62.660 62.100 -0.133 0.000 0.959 54 T CB 1.011 69.770 68.868 -0.181 0.000 1.141 54 T HN 0.271 nan 8.240 nan 0.000 0.494 55 G N 1.580 110.223 108.800 -0.262 0.000 2.141 55 G HA2 -0.146 3.815 3.960 0.001 0.000 0.242 55 G HA3 -0.146 3.815 3.960 0.001 0.000 0.242 55 G C 0.213 175.123 174.900 0.017 0.000 0.982 55 G CA 0.642 45.495 45.100 -0.411 0.000 0.662 55 G HN 1.379 nan 8.290 nan 0.000 0.527 56 T N -2.776 111.931 114.554 0.256 0.000 2.865 56 T HA 0.765 5.116 4.350 0.001 0.000 0.294 56 T C -0.074 174.969 174.700 0.571 0.000 1.119 56 T CA 0.317 62.678 62.100 0.435 0.000 1.007 56 T CB 1.958 71.016 68.868 0.317 0.000 1.225 56 T HN 1.137 nan 8.240 nan 0.000 0.515 57 S N -0.528 115.396 115.700 0.373 0.000 2.610 57 S HA 0.566 5.037 4.470 0.001 0.000 0.273 57 S C 1.649 176.162 174.600 -0.145 0.000 1.274 57 S CA -0.182 58.150 58.200 0.221 0.000 1.023 57 S CB 0.481 63.850 63.200 0.283 0.000 0.962 57 S HN 1.123 nan 8.310 nan 0.000 0.523 58 A N 3.517 126.036 122.820 -0.502 0.000 2.015 58 A HA 0.072 4.392 4.320 0.001 0.000 0.219 58 A C 1.491 178.928 177.584 -0.245 0.000 1.163 58 A CA 1.220 52.741 52.037 -0.860 0.000 0.646 58 A CB -0.827 17.628 19.000 -0.910 0.000 0.806 58 A HN 0.833 nan 8.150 nan 0.000 0.448 59 F N -0.416 119.644 119.950 0.183 0.000 2.365 59 F HA 0.027 4.555 4.527 0.000 0.000 0.300 59 F C 0.791 176.692 175.800 0.169 0.000 1.090 59 F CA 1.372 59.546 58.000 0.290 0.000 1.408 59 F CB -0.030 39.113 39.000 0.238 0.000 1.060 59 F HN 0.292 nan 8.300 nan 0.000 0.534 60 D N -0.263 120.296 120.400 0.265 0.000 2.978 60 D HA 0.156 4.797 4.640 0.001 0.000 0.268 60 D C -2.776 173.625 176.300 0.167 0.000 1.252 60 D CA -1.671 52.447 54.000 0.197 0.000 0.771 60 D CB 0.617 41.530 40.800 0.188 0.000 1.361 60 D HN -0.140 nan 8.370 nan 0.000 0.558 61 P HA 0.354 nan 4.420 nan 0.000 0.274 61 P C -0.165 177.232 177.300 0.162 0.000 1.246 61 P CA -0.535 62.688 63.100 0.205 0.000 0.795 61 P CB 1.083 32.920 31.700 0.230 0.000 1.006 62 A N 2.565 125.477 122.820 0.155 0.000 2.445 62 A HA 0.144 4.465 4.320 0.001 0.000 0.242 62 A C 0.541 178.177 177.584 0.087 0.000 1.075 62 A CA -0.200 51.900 52.037 0.104 0.000 0.777 62 A CB -0.271 18.779 19.000 0.082 0.000 1.013 62 A HN 0.372 nan 8.150 nan 0.000 0.493 63 K N 1.863 122.304 120.400 0.068 0.000 2.412 63 K HA -0.013 4.308 4.320 0.001 0.000 0.281 63 K C 0.366 176.993 176.600 0.045 0.000 1.027 63 K CA 0.439 56.760 56.287 0.056 0.000 0.989 63 K CB -0.069 32.460 32.500 0.047 0.000 0.935 63 K HN 0.887 nan 8.250 nan 0.000 0.475 64 N N 2.215 120.940 118.700 0.040 0.000 2.671 64 N HA -0.227 4.514 4.740 0.001 0.000 0.261 64 N C -1.480 174.044 175.510 0.023 0.000 1.053 64 N CA 0.526 53.592 53.050 0.027 0.000 0.732 64 N CB -0.666 37.834 38.487 0.021 0.000 0.887 64 N HN 0.560 nan 8.380 nan 0.000 0.546 65 D N 1.087 121.505 120.400 0.029 0.000 2.460 65 D HA 0.326 4.967 4.640 0.001 0.000 0.232 65 D C -1.391 174.909 176.300 0.001 0.000 1.079 65 D CA -2.212 51.799 54.000 0.018 0.000 0.864 65 D CB 1.253 42.072 40.800 0.032 0.000 1.048 65 D HN 0.239 nan 8.370 nan 0.000 0.523 66 P HA -0.140 nan 4.420 nan 0.000 0.218 66 P C 1.691 178.973 177.300 -0.030 0.000 1.148 66 P CA 0.638 63.726 63.100 -0.021 0.000 0.822 66 P CB 0.641 32.330 31.700 -0.018 0.000 0.784 67 L N -0.536 120.662 121.223 -0.042 0.000 2.156 67 L HA -0.073 4.267 4.340 0.001 0.000 0.208 67 L C 2.917 179.721 176.870 -0.110 0.000 1.095 67 L CA 1.335 56.134 54.840 -0.069 0.000 0.770 67 L CB -0.830 41.180 42.059 -0.082 0.000 0.914 67 L HN 0.079 nan 8.230 nan 0.000 0.439 68 S N 0.063 115.702 115.700 -0.101 0.000 2.368 68 S HA -0.131 4.339 4.470 0.001 0.000 0.224 68 S C 2.086 176.700 174.600 0.023 0.000 1.029 68 S CA 0.942 59.090 58.200 -0.086 0.000 0.988 68 S CB -0.031 63.235 63.200 0.110 0.000 0.838 68 S HN 0.338 nan 8.310 nan 0.000 0.462 69 R N 0.604 121.109 120.500 0.009 0.000 2.189 69 R HA 0.088 4.428 4.340 0.001 0.000 0.223 69 R C 2.442 178.745 176.300 0.005 0.000 1.092 69 R CA 0.954 57.054 56.100 0.001 0.000 0.989 69 R CB -0.425 29.853 30.300 -0.036 0.000 0.876 69 R HN 0.492 nan 8.270 nan 0.000 0.457 70 A N 0.489 123.312 122.820 0.003 0.000 2.015 70 A HA -0.060 4.260 4.320 0.001 0.000 0.219 70 A C 2.125 179.781 177.584 0.119 0.000 1.163 70 A CA 1.088 53.148 52.037 0.038 0.000 0.646 70 A CB 0.033 19.047 19.000 0.024 0.000 0.806 70 A HN 0.103 nan 8.150 nan 0.000 0.448 71 V N -0.802 119.169 119.914 0.095 0.000 2.581 71 V HA 0.018 4.138 4.120 0.001 0.000 0.240 71 V C 2.187 178.434 176.094 0.255 0.000 1.054 71 V CA 1.053 63.461 62.300 0.180 0.000 1.076 71 V CB -0.385 31.540 31.823 0.169 0.000 0.748 71 V HN 0.506 nan 8.190 nan 0.000 0.474 72 L N 0.340 121.644 121.223 0.135 0.000 2.418 72 L HA 0.446 4.786 4.340 0.001 0.000 0.218 72 L C 1.032 177.927 176.870 0.043 0.000 1.125 72 L CA 0.858 55.719 54.840 0.036 0.000 0.835 72 L CB -0.456 41.589 42.059 -0.023 0.000 0.953 72 L HN 0.539 nan 8.230 nan 0.000 0.454 73 G N -0.024 108.809 108.800 0.055 0.000 2.617 73 G HA2 -0.148 3.813 3.960 0.001 0.000 0.686 73 G HA3 -0.148 3.813 3.960 0.001 0.000 0.686 73 G C 0.134 175.003 174.900 -0.052 0.000 1.214 73 G CA -0.689 44.416 45.100 0.008 0.000 0.796 73 G HN -0.058 nan 8.290 nan 0.000 0.654 74 E N 0.162 120.294 120.200 -0.113 0.000 2.106 74 E HA -0.054 4.297 4.350 0.001 0.000 0.192 74 E C 0.697 177.007 176.600 -0.483 0.000 0.984 74 E CA 1.472 57.700 56.400 -0.288 0.000 0.806 74 E CB 0.010 29.509 29.700 -0.334 0.000 0.750 74 E HN 0.661 nan 8.360 nan 0.000 0.458 75 H N -1.150 117.908 119.070 -0.020 0.000 2.708 75 H HA 0.250 4.807 4.556 0.001 0.000 0.320 75 H C -0.614 174.695 175.328 -0.032 0.000 0.991 75 H CA -0.376 55.666 56.048 -0.010 0.000 1.243 75 H CB 1.545 31.305 29.762 -0.002 0.000 1.446 75 H HN -0.172 nan 8.280 nan 0.000 0.502 76 S N 3.980 119.725 115.700 0.075 0.000 2.531 76 S HA 0.264 4.734 4.470 0.001 0.000 0.279 76 S C 0.070 174.689 174.600 0.032 0.000 1.305 76 S CA -0.564 57.663 58.200 0.045 0.000 1.058 76 S CB 0.056 63.286 63.200 0.049 0.000 0.899 76 S HN 0.462 nan 8.310 nan 0.000 0.493 85 L N 2.995 124.192 121.223 -0.043 0.000 2.482 85 L HA 0.940 5.280 4.340 0.001 0.000 0.269 85 L C -0.779 176.055 176.870 -0.060 0.000 0.967 85 L CA -0.065 54.712 54.840 -0.104 0.000 0.851 85 L CB 1.892 43.878 42.059 -0.121 0.000 1.242 85 L HN 0.679 nan 8.230 nan 0.000 0.404 86 G N 3.899 112.657 108.800 -0.071 0.000 2.638 86 G HA2 0.607 4.567 3.960 0.001 0.000 0.302 86 G HA3 0.607 4.567 3.960 0.001 0.000 0.302 86 G C -2.317 172.543 174.900 -0.067 0.000 1.365 86 G CA -0.597 44.479 45.100 -0.041 0.000 0.987 86 G HN 0.615 nan 8.290 nan 0.000 0.495 87 L N 0.930 122.101 121.223 -0.086 0.000 2.346 87 L HA 0.868 5.209 4.340 0.001 0.000 0.276 87 L C -0.348 176.436 176.870 -0.143 0.000 1.006 87 L CA -0.289 54.435 54.840 -0.193 0.000 0.817 87 L CB 2.449 44.269 42.059 -0.400 0.000 1.272 87 L HN 0.412 nan 8.230 nan 0.000 0.421 88 T N 3.701 118.153 114.554 -0.171 0.000 2.864 88 T HA 0.340 4.690 4.350 0.001 0.000 0.299 88 T C -0.899 173.770 174.700 -0.052 0.000 1.011 88 T CA -0.130 61.924 62.100 -0.076 0.000 0.975 88 T CB 0.198 68.995 68.868 -0.118 0.000 0.962 88 T HN 0.527 nan 8.240 nan 0.000 0.448 89 W N 2.797 124.165 121.300 0.113 0.000 2.137 89 W HA 0.181 4.841 4.660 0.000 0.000 0.344 89 W C 2.023 178.669 176.519 0.212 0.000 1.286 89 W CA -0.361 57.074 57.345 0.150 0.000 1.240 89 W CB 0.421 29.906 29.460 0.042 0.000 1.141 89 W HN 0.669 nan 8.180 nan 0.000 0.579 90 N N 1.348 120.467 118.700 0.698 0.000 2.069 90 N HA -0.339 4.402 4.740 0.001 0.000 0.196 90 N C 1.615 177.231 175.510 0.175 0.000 1.024 90 N CA 2.509 55.714 53.050 0.258 0.000 0.869 90 N CB -0.074 38.471 38.487 0.097 0.000 1.035 90 N HN 0.749 nan 8.380 nan 0.000 0.434 91 Q N -0.288 119.637 119.800 0.209 0.000 2.291 91 Q HA -0.106 4.235 4.340 0.001 0.000 0.206 91 Q C 1.083 177.144 176.000 0.101 0.000 0.976 91 Q CA 1.310 57.184 55.803 0.117 0.000 0.875 91 Q CB -0.279 28.510 28.738 0.084 0.000 0.927 91 Q HN 0.550 nan 8.270 nan 0.000 0.450 92 E N 0.895 121.182 120.200 0.145 0.000 2.385 92 E HA 0.046 4.396 4.350 0.001 0.000 0.194 92 E C 1.926 178.525 176.600 -0.002 0.000 1.013 92 E CA 0.096 56.550 56.400 0.090 0.000 0.866 92 E CB 0.084 29.876 29.700 0.155 0.000 0.832 92 E HN 0.333 nan 8.360 nan 0.000 0.500 93 L N 0.937 122.145 121.223 -0.024 0.000 2.083 93 L HA -0.189 4.152 4.340 0.001 0.000 0.209 93 L C 2.603 179.429 176.870 -0.073 0.000 1.083 93 L CA 0.991 55.756 54.840 -0.124 0.000 0.752 93 L CB -0.494 41.501 42.059 -0.106 0.000 0.899 93 L HN 0.170 nan 8.230 nan 0.000 0.433 94 A N 0.162 122.969 122.820 -0.021 0.000 1.908 94 A HA -0.216 4.104 4.320 0.001 0.000 0.218 94 A C 2.539 180.116 177.584 -0.012 0.000 1.181 94 A CA 1.910 53.943 52.037 -0.007 0.000 0.627 94 A CB -0.675 18.328 19.000 0.005 0.000 0.818 94 A HN 0.416 nan 8.150 nan 0.000 0.445 95 A N -1.242 121.569 122.820 -0.015 0.000 1.898 95 A HA -0.053 4.268 4.320 0.001 0.000 0.216 95 A C 2.313 179.880 177.584 -0.028 0.000 1.181 95 A CA 2.230 54.258 52.037 -0.015 0.000 0.620 95 A CB -1.250 17.744 19.000 -0.010 0.000 0.819 95 A HN 0.427 nan 8.150 nan 0.000 0.442 96 T N 0.516 115.034 114.554 -0.060 0.000 2.708 96 T HA -0.121 4.230 4.350 0.001 0.000 0.266 96 T C 1.800 176.491 174.700 -0.015 0.000 1.037 96 T CA 1.617 63.672 62.100 -0.075 0.000 1.146 96 T CB -0.450 68.286 68.868 -0.220 0.000 0.865 96 T HN 0.425 nan 8.240 nan 0.000 0.435 97 I N 1.177 121.745 120.570 -0.004 0.000 2.163 97 I HA -0.193 3.978 4.170 0.001 0.000 0.243 97 I C 2.505 178.637 176.117 0.025 0.000 1.085 97 I CA 1.496 62.826 61.300 0.050 0.000 1.347 97 I CB -0.388 37.642 38.000 0.049 0.000 1.044 97 I HN 0.207 nan 8.210 nan 0.000 0.408 98 D N 0.826 121.231 120.400 0.008 0.000 2.144 98 D HA -0.169 4.471 4.640 0.001 0.000 0.199 98 D C 2.319 178.620 176.300 0.001 0.000 0.984 98 D CA 1.409 55.412 54.000 0.004 0.000 0.834 98 D CB 0.065 40.865 40.800 0.001 0.000 0.955 98 D HN 0.121 nan 8.370 nan 0.000 0.465 99 R N -0.496 120.003 120.500 -0.002 0.000 2.081 99 R HA -0.046 4.295 4.340 0.001 0.000 0.235 99 R C 2.505 178.802 176.300 -0.004 0.000 1.131 99 R CA 1.033 57.130 56.100 -0.005 0.000 0.960 99 R CB -0.275 30.019 30.300 -0.010 0.000 0.856 99 R HN 0.281 nan 8.270 nan 0.000 0.436 100 L N 0.343 121.567 121.223 0.003 0.000 2.044 100 L HA -0.139 4.201 4.340 0.001 0.000 0.205 100 L C 2.170 179.034 176.870 -0.010 0.000 1.075 100 L CA 1.367 56.205 54.840 -0.005 0.000 0.747 100 L CB -0.396 41.667 42.059 0.007 0.000 0.903 100 L HN 0.220 nan 8.230 nan 0.000 0.435 101 E N -0.232 119.966 120.200 -0.003 0.000 2.153 101 E HA -0.159 4.192 4.350 0.001 0.000 0.194 101 E C 2.188 178.785 176.600 -0.005 0.000 0.988 101 E CA 1.298 57.695 56.400 -0.006 0.000 0.811 101 E CB -0.019 29.681 29.700 -0.001 0.000 0.746 101 E HN 0.346 nan 8.360 nan 0.000 0.466 102 S N 0.642 116.340 115.700 -0.004 0.000 2.489 102 S HA 0.032 4.502 4.470 0.001 0.000 0.228 102 S C 0.852 175.451 174.600 -0.003 0.000 0.995 102 S CA 0.055 58.253 58.200 -0.003 0.000 0.934 102 S CB -0.012 63.186 63.200 -0.003 0.000 0.771 102 S HN 0.144 nan 8.310 nan 0.000 0.522 103 L N 2.536 123.757 121.223 -0.004 0.000 2.514 103 L HA 0.043 4.383 4.340 0.001 0.000 0.280 103 L C 0.598 177.472 176.870 0.008 0.000 1.223 103 L CA 0.012 54.852 54.840 0.000 0.000 0.864 103 L CB 0.191 42.249 42.059 -0.002 0.000 1.118 103 L HN 0.141 nan 8.230 nan 0.000 0.494 104 D N 3.243 123.650 120.400 0.012 0.000 2.339 104 D HA 0.040 4.680 4.640 0.001 0.000 0.241 104 D C 0.970 177.292 176.300 0.036 0.000 1.183 104 D CA -0.431 53.578 54.000 0.016 0.000 0.859 104 D CB 0.950 41.755 40.800 0.007 0.000 1.067 104 D HN 0.351 nan 8.370 nan 0.000 0.484 105 R N 3.450 123.979 120.500 0.049 0.000 2.127 105 R HA -0.108 4.233 4.340 0.001 0.000 0.238 105 R C 1.246 177.603 176.300 0.096 0.000 1.134 105 R CA 0.737 56.900 56.100 0.106 0.000 0.975 105 R CB -0.488 29.867 30.300 0.092 0.000 0.865 105 R HN 0.531 nan 8.270 nan 0.000 0.447 106 N N 0.890 119.607 118.700 0.027 0.000 2.270 106 N HA -0.137 4.603 4.740 0.001 0.000 0.181 106 N C 1.650 177.129 175.510 -0.053 0.000 1.016 106 N CA 0.758 53.793 53.050 -0.025 0.000 0.870 106 N CB -0.085 38.389 38.487 -0.022 0.000 0.979 106 N HN 0.446 nan 8.380 nan 0.000 0.431 107 E N 0.806 120.994 120.200 -0.019 0.000 2.107 107 E HA -0.042 4.308 4.350 0.001 0.000 0.191 107 E C 1.923 178.508 176.600 -0.025 0.000 0.982 107 E CA 0.396 56.782 56.400 -0.023 0.000 0.809 107 E CB 0.089 29.785 29.700 -0.007 0.000 0.756 107 E HN 0.260 nan 8.360 nan 0.000 0.459 108 L N 0.363 121.599 121.223 0.023 0.000 2.056 108 L HA -0.165 4.176 4.340 0.001 0.000 0.207 108 L C 2.792 179.612 176.870 -0.083 0.000 1.078 108 L CA 0.988 55.883 54.840 0.093 0.000 0.749 108 L CB -0.366 41.864 42.059 0.284 0.000 0.901 108 L HN 0.068 nan 8.230 nan 0.000 0.433 109 R N 1.120 121.348 120.500 -0.453 0.000 2.070 109 R HA -0.205 4.136 4.340 0.001 0.000 0.233 109 R C 2.259 178.322 176.300 -0.395 0.000 1.137 109 R CA 1.826 57.304 56.100 -1.036 0.000 0.945 109 R CB -0.445 29.332 30.300 -0.872 0.000 0.845 109 R HN 0.173 nan 8.270 nan 0.000 0.430 110 K N 0.087 120.358 120.400 -0.215 0.000 2.103 110 K HA -0.249 4.071 4.320 0.001 0.000 0.207 110 K C 2.046 178.607 176.600 -0.066 0.000 1.048 110 K CA 2.007 58.227 56.287 -0.112 0.000 0.930 110 K CB -0.157 32.298 32.500 -0.076 0.000 0.716 110 K HN 0.444 nan 8.250 nan 0.000 0.444 111 Q N -0.340 119.431 119.800 -0.049 0.000 2.230 111 Q HA -0.100 4.240 4.340 0.001 0.000 0.202 111 Q C -0.096 175.911 176.000 0.012 0.000 0.963 111 Q CA 0.260 56.051 55.803 -0.021 0.000 0.866 111 Q CB 0.033 28.759 28.738 -0.020 0.000 0.931 111 Q HN 0.219 nan 8.270 nan 0.000 0.452 112 F N 1.600 121.473 119.950 -0.127 0.000 2.506 112 F HA 0.216 4.744 4.527 0.001 0.000 0.371 112 F C -0.559 175.260 175.800 0.031 0.000 1.078 112 F CA 0.075 58.056 58.000 -0.031 0.000 1.195 112 F CB 1.146 40.144 39.000 -0.004 0.000 1.099 112 F HN -0.127 nan 8.300 nan 0.000 0.548 113 S N 7.333 122.775 115.700 -0.430 0.000 2.614 113 S HA 0.421 4.891 4.470 0.001 0.000 0.288 113 S C 0.815 175.189 174.600 -0.376 0.000 1.137 113 S CA -0.963 57.063 58.200 -0.288 0.000 0.992 113 S CB 0.640 63.789 63.200 -0.084 0.000 1.026 113 S HN 0.571 nan 8.310 nan 0.000 0.486 114 I N 5.394 125.788 120.570 -0.294 0.000 2.226 114 I HA -0.139 4.031 4.170 0.001 0.000 0.245 114 I C 2.556 178.604 176.117 -0.114 0.000 1.100 114 I CA 1.668 62.850 61.300 -0.196 0.000 1.374 114 I CB -0.944 37.017 38.000 -0.065 0.000 1.057 114 I HN 0.842 nan 8.210 nan 0.000 0.413 115 K N 1.164 121.520 120.400 -0.074 0.000 2.057 115 K HA -0.229 4.091 4.320 0.001 0.000 0.207 115 K C 2.285 178.859 176.600 -0.043 0.000 1.049 115 K CA 1.533 57.794 56.287 -0.043 0.000 0.931 115 K CB -0.513 31.973 32.500 -0.025 0.000 0.714 115 K HN 0.165 nan 8.250 nan 0.000 0.440 116 R N 1.079 121.565 120.500 -0.024 0.000 2.092 116 R HA -0.048 4.292 4.340 0.001 0.000 0.231 116 R C 2.476 178.741 176.300 -0.057 0.000 1.119 116 R CA 1.063 57.188 56.100 0.042 0.000 0.970 116 R CB -0.250 30.151 30.300 0.168 0.000 0.864 116 R HN 0.420 nan 8.270 nan 0.000 0.440 117 L N 1.025 122.093 121.223 -0.259 0.000 2.056 117 L HA -0.176 4.165 4.340 0.001 0.000 0.207 117 L C 1.470 178.167 176.870 -0.290 0.000 1.078 117 L CA 1.529 55.977 54.840 -0.653 0.000 0.749 117 L CB -0.337 41.342 42.059 -0.633 0.000 0.901 117 L HN 0.253 nan 8.230 nan 0.000 0.433 118 N N -0.114 118.499 118.700 -0.144 0.000 2.244 118 N HA -0.195 4.546 4.740 0.001 0.000 0.183 118 N C 1.716 177.186 175.510 -0.068 0.000 1.016 118 N CA 1.150 54.150 53.050 -0.084 0.000 0.866 118 N CB -0.093 38.362 38.487 -0.054 0.000 0.980 118 N HN 0.382 nan 8.380 nan 0.000 0.430 119 E N 0.506 120.673 120.200 -0.055 0.000 2.051 119 E HA 0.121 4.471 4.350 0.001 0.000 0.189 119 E C 1.865 178.459 176.600 -0.010 0.000 0.979 119 E CA 0.554 56.941 56.400 -0.021 0.000 0.803 119 E CB -0.155 29.546 29.700 0.002 0.000 0.761 119 E HN 0.176 nan 8.360 nan 0.000 0.451 120 M N 0.301 119.892 119.600 -0.015 0.000 2.530 120 M HA -0.100 4.381 4.480 0.001 0.000 0.261 120 M C -0.311 175.999 176.300 0.016 0.000 1.067 120 M CA 0.954 56.270 55.300 0.027 0.000 1.071 120 M CB -0.800 31.828 32.600 0.047 0.000 1.405 120 M HN 0.140 nan 8.290 nan 0.000 0.478 121 E N 1.130 121.313 120.200 -0.028 0.000 2.252 121 E HA -0.184 4.166 4.350 0.001 0.000 0.218 121 E C -0.592 176.025 176.600 0.027 0.000 1.253 121 E CA -0.112 56.280 56.400 -0.014 0.000 0.705 121 E CB -1.334 28.366 29.700 0.000 0.000 1.172 121 E HN 0.320 nan 8.360 nan 0.000 0.369 122 I N 1.181 121.748 120.570 -0.007 0.000 2.648 122 I HA -0.037 4.133 4.170 0.001 0.000 0.284 122 I C 1.018 177.168 176.117 0.055 0.000 1.153 122 I CA 0.107 61.440 61.300 0.055 0.000 1.426 122 I CB -0.317 37.677 38.000 -0.010 0.000 1.381 122 I HN 0.152 nan 8.210 nan 0.000 0.571 123 Y N 9.382 129.635 120.300 -0.078 0.000 2.702 123 Y HA 0.056 4.607 4.550 0.001 0.000 0.336 123 Y C -1.225 174.396 175.900 -0.464 0.000 1.235 123 Y CA -0.857 57.120 58.100 -0.205 0.000 1.492 123 Y CB 0.603 38.894 38.460 -0.282 0.000 1.308 123 Y HN 0.422 nan 8.280 nan 0.000 0.589 124 P HA 0.102 nan 4.420 nan 0.000 0.253 124 P C 0.588 177.568 177.300 -0.533 0.000 1.281 124 P CA 1.297 63.660 63.100 -1.230 0.000 0.792 124 P CB -0.001 31.125 31.700 -0.956 0.000 1.193 125 G N 0.004 108.640 108.800 -0.274 0.000 2.176 125 G HA2 -0.237 3.723 3.960 0.001 0.000 0.253 125 G HA3 -0.237 3.723 3.960 0.001 0.000 0.253 125 G C 0.146 174.936 174.900 -0.182 0.000 0.979 125 G CA 0.109 45.109 45.100 -0.166 0.000 0.641 125 G HN 0.483 nan 8.290 nan 0.000 0.530 126 V N 0.824 120.593 119.914 -0.241 0.000 2.488 126 V HA 0.727 4.847 4.120 0.001 0.000 0.277 126 V C 0.906 176.711 176.094 -0.482 0.000 1.046 126 V CA -0.035 62.069 62.300 -0.326 0.000 0.986 126 V CB 0.578 32.185 31.823 -0.361 0.000 0.989 126 V HN 1.072 nan 8.190 nan 0.000 0.475 127 T N 2.590 116.928 114.554 -0.361 0.000 2.856 127 T HA 0.556 4.907 4.350 0.001 0.000 0.306 127 T C -0.584 173.834 174.700 -0.471 0.000 1.062 127 T CA 0.028 61.944 62.100 -0.307 0.000 1.083 127 T CB 0.445 69.222 68.868 -0.153 0.000 0.984 127 T HN 0.516 nan 8.240 nan 0.000 0.542 128 F N -0.180 119.736 119.950 -0.057 0.000 2.593 128 F HA 0.546 5.073 4.527 0.001 0.000 0.320 128 F C 0.563 176.336 175.800 -0.045 0.000 1.060 128 F CA -1.092 56.875 58.000 -0.055 0.000 0.940 128 F CB 2.170 41.121 39.000 -0.082 0.000 1.268 128 F HN 0.640 nan 8.300 nan 0.000 0.475 129 S N 0.688 116.511 115.700 0.205 0.000 2.565 129 S HA 0.167 4.638 4.470 0.001 0.000 0.274 129 S C 0.673 175.320 174.600 0.079 0.000 1.309 129 S CA -0.643 57.616 58.200 0.099 0.000 1.043 129 S CB 1.231 64.476 63.200 0.076 0.000 0.939 129 S HN 0.553 nan 8.310 nan 0.000 0.504 130 E N 1.529 121.755 120.200 0.044 0.000 2.267 130 E HA -0.186 4.165 4.350 0.001 0.000 0.197 130 E C 1.726 178.342 176.600 0.027 0.000 0.998 130 E CA 0.845 57.261 56.400 0.026 0.000 0.830 130 E CB -0.120 29.587 29.700 0.012 0.000 0.751 130 E HN 0.825 nan 8.360 nan 0.000 0.491 131 E N 0.233 120.450 120.200 0.029 0.000 2.204 131 E HA -0.183 4.168 4.350 0.001 0.000 0.195 131 E C 0.580 177.193 176.600 0.021 0.000 0.990 131 E CA 0.738 57.152 56.400 0.024 0.000 0.821 131 E CB 0.111 29.826 29.700 0.024 0.000 0.750 131 E HN 0.174 nan 8.360 nan 0.000 0.477 132 L N 1.168 122.403 121.223 0.020 0.000 2.685 132 L HA 0.152 4.493 4.340 0.001 0.000 0.233 132 L C 1.668 178.527 176.870 -0.019 0.000 1.173 132 L CA 0.491 55.323 54.840 -0.014 0.000 0.961 132 L CB 0.115 42.151 42.059 -0.039 0.000 1.217 132 L HN 0.124 nan 8.230 nan 0.000 0.478 133 E N 0.433 120.659 120.200 0.044 0.000 2.058 133 E HA -0.200 4.151 4.350 0.001 0.000 0.194 133 E C 2.148 178.865 176.600 0.195 0.000 0.997 133 E CA 1.357 57.850 56.400 0.156 0.000 0.801 133 E CB -0.004 29.773 29.700 0.129 0.000 0.746 133 E HN 0.507 nan 8.360 nan 0.000 0.450 134 G N 0.246 109.105 108.800 0.099 0.000 2.418 134 G HA2 -0.293 3.668 3.960 0.001 0.000 0.217 134 G HA3 -0.293 3.668 3.960 0.001 0.000 0.217 134 G C 1.431 176.366 174.900 0.057 0.000 1.158 134 G CA 0.749 45.901 45.100 0.086 0.000 0.771 134 G HN 0.275 nan 8.290 nan 0.000 0.545 135 Q N -0.751 119.051 119.800 0.003 0.000 2.079 135 Q HA -0.014 4.327 4.340 0.001 0.000 0.200 135 Q C 2.482 178.416 176.000 -0.110 0.000 0.974 135 Q CA 0.941 56.716 55.803 -0.046 0.000 0.840 135 Q CB -0.231 28.474 28.738 -0.054 0.000 0.898 135 Q HN 0.408 nan 8.270 nan 0.000 0.430 136 L N 0.038 121.173 121.223 -0.146 0.000 2.056 136 L HA -0.136 4.204 4.340 0.001 0.000 0.207 136 L C 2.001 178.680 176.870 -0.318 0.000 1.078 136 L CA 1.591 56.267 54.840 -0.274 0.000 0.749 136 L CB -0.667 41.190 42.059 -0.337 0.000 0.901 136 L HN 0.151 nan 8.230 nan 0.000 0.433 137 F N 0.425 120.085 119.950 -0.484 0.000 2.102 137 F HA -0.184 4.344 4.527 0.001 0.000 0.298 137 F C 2.325 177.895 175.800 -0.383 0.000 1.105 137 F CA 1.689 59.242 58.000 -0.745 0.000 1.239 137 F CB -0.710 37.895 39.000 -0.657 0.000 0.991 137 F HN 0.146 nan 8.300 nan 0.000 0.474 138 A N -0.870 121.812 122.820 -0.231 0.000 1.908 138 A HA -0.233 4.087 4.320 0.001 0.000 0.218 138 A C 2.372 179.795 177.584 -0.267 0.000 1.181 138 A CA 2.021 53.922 52.037 -0.226 0.000 0.627 138 A CB -1.497 17.461 19.000 -0.071 0.000 0.818 138 A HN 0.481 nan 8.150 nan 0.000 0.445 139 S N -0.477 115.086 115.700 -0.228 0.000 2.368 139 S HA -0.128 4.342 4.470 0.001 0.000 0.225 139 S C 1.884 176.369 174.600 -0.191 0.000 1.030 139 S CA 1.485 59.584 58.200 -0.168 0.000 0.999 139 S CB -0.525 62.595 63.200 -0.134 0.000 0.844 139 S HN 0.498 nan 8.310 nan 0.000 0.459 140 I N 1.120 121.506 120.570 -0.306 0.000 2.252 140 I HA -0.149 4.022 4.170 0.001 0.000 0.245 140 I C 2.464 178.377 176.117 -0.340 0.000 1.102 140 I CA 0.938 62.068 61.300 -0.284 0.000 1.385 140 I CB -0.280 37.494 38.000 -0.377 0.000 1.064 140 I HN 0.339 nan 8.210 nan 0.000 0.414 141 M N -0.189 119.104 119.600 -0.512 0.000 2.213 141 M HA -0.168 4.312 4.480 0.001 0.000 0.263 141 M C 2.367 178.524 176.300 -0.238 0.000 1.062 141 M CA 1.567 56.617 55.300 -0.417 0.000 1.105 141 M CB -1.092 31.219 32.600 -0.482 0.000 1.385 141 M HN 0.260 nan 8.290 nan 0.000 0.417 142 L N 0.905 122.011 121.223 -0.196 0.000 2.056 142 L HA -0.159 4.181 4.340 0.001 0.000 0.207 142 L C 1.784 178.592 176.870 -0.104 0.000 1.078 142 L CA 1.999 56.766 54.840 -0.123 0.000 0.749 142 L CB -0.925 41.079 42.059 -0.091 0.000 0.901 142 L HN 0.179 nan 8.230 nan 0.000 0.433 143 D N -0.764 119.580 120.400 -0.095 0.000 2.144 143 D HA -0.243 4.397 4.640 0.001 0.000 0.199 143 D C 2.208 178.433 176.300 -0.126 0.000 0.984 143 D CA 1.635 55.598 54.000 -0.062 0.000 0.834 143 D CB -0.129 40.673 40.800 0.004 0.000 0.955 143 D HN 0.446 nan 8.370 nan 0.000 0.465 144 M N 0.615 120.123 119.600 -0.154 0.000 2.117 144 M HA -0.167 4.314 4.480 0.001 0.000 0.262 144 M C 1.684 177.879 176.300 -0.176 0.000 1.065 144 M CA 1.426 56.618 55.300 -0.180 0.000 1.114 144 M CB 0.185 32.682 32.600 -0.172 0.000 1.361 144 M HN -0.205 nan 8.290 nan 0.000 0.408 145 E N 0.837 120.951 120.200 -0.143 0.000 2.110 145 E HA -0.189 4.162 4.350 0.001 0.000 0.193 145 E C 1.904 178.430 176.600 -0.123 0.000 0.988 145 E CA 1.322 57.652 56.400 -0.116 0.000 0.804 145 E CB -0.314 29.331 29.700 -0.092 0.000 0.745 145 E HN 0.609 nan 8.360 nan 0.000 0.458 146 K N 0.346 120.671 120.400 -0.125 0.000 2.097 146 K HA -0.117 4.203 4.320 0.001 0.000 0.205 146 K C 2.186 178.665 176.600 -0.202 0.000 1.050 146 K CA 0.612 56.828 56.287 -0.119 0.000 0.938 146 K CB -0.174 32.281 32.500 -0.075 0.000 0.718 146 K HN -0.007 nan 8.250 nan 0.000 0.442 147 L N 1.599 122.631 121.223 -0.319 0.000 2.056 147 L HA -0.116 4.225 4.340 0.001 0.000 0.207 147 L C 1.886 178.399 176.870 -0.596 0.000 1.078 147 L CA 1.482 55.956 54.840 -0.610 0.000 0.749 147 L CB -0.230 41.350 42.059 -0.799 0.000 0.901 147 L HN 0.130 nan 8.230 nan 0.000 0.433 148 I N -1.180 119.196 120.570 -0.324 0.000 2.163 148 I HA -0.322 3.849 4.170 0.001 0.000 0.243 148 I C 2.383 178.449 176.117 -0.084 0.000 1.085 148 I CA 1.456 62.670 61.300 -0.144 0.000 1.347 148 I CB -0.468 37.488 38.000 -0.074 0.000 1.044 148 I HN 0.212 nan 8.210 nan 0.000 0.408 149 S N 0.684 116.325 115.700 -0.099 0.000 2.382 149 S HA -0.179 4.291 4.470 0.001 0.000 0.228 149 S C 2.243 176.819 174.600 -0.040 0.000 1.027 149 S CA 1.327 59.496 58.200 -0.052 0.000 0.991 149 S CB -0.368 62.800 63.200 -0.052 0.000 0.823 149 S HN 0.553 nan 8.310 nan 0.000 0.469 150 A N 0.984 123.743 122.820 -0.101 0.000 1.858 150 A HA -0.110 4.210 4.320 0.001 0.000 0.216 150 A C 1.927 179.546 177.584 0.059 0.000 1.190 150 A CA 1.512 53.513 52.037 -0.060 0.000 0.617 150 A CB -1.011 17.900 19.000 -0.149 0.000 0.827 150 A HN 0.494 nan 8.150 nan 0.000 0.443 151 Y N 0.070 120.348 120.300 -0.037 0.000 2.165 151 Y HA -0.163 4.388 4.550 0.000 0.000 0.286 151 Y C 2.602 178.493 175.900 -0.016 0.000 1.155 151 Y CA 1.283 59.367 58.100 -0.026 0.000 1.164 151 Y CB -0.764 37.669 38.460 -0.046 0.000 0.978 151 Y HN 0.299 nan 8.280 nan 0.000 0.513 152 R N -0.346 120.242 120.500 0.146 0.000 2.096 152 R HA -0.153 4.187 4.340 0.001 0.000 0.235 152 R C 2.433 178.766 176.300 0.054 0.000 1.127 152 R CA 1.314 57.459 56.100 0.075 0.000 0.968 152 R CB -0.279 30.047 30.300 0.043 0.000 0.861 152 R HN 0.275 nan 8.270 nan 0.000 0.440 153 R N 0.897 121.428 120.500 0.052 0.000 2.062 153 R HA -0.082 4.258 4.340 0.001 0.000 0.231 153 R C 2.220 178.543 176.300 0.039 0.000 1.136 153 R CA 1.503 57.625 56.100 0.036 0.000 0.948 153 R CB -0.108 30.210 30.300 0.030 0.000 0.845 153 R HN 0.145 nan 8.270 nan 0.000 0.430 154 M N 0.572 120.210 119.600 0.064 0.000 2.080 154 M HA -0.216 4.264 4.480 0.001 0.000 0.260 154 M C 2.339 178.648 176.300 0.014 0.000 1.068 154 M CA 1.421 56.749 55.300 0.048 0.000 1.109 154 M CB -0.462 32.195 32.600 0.095 0.000 1.342 154 M HN 0.226 nan 8.290 nan 0.000 0.405 155 L N 1.332 122.572 121.223 0.029 0.000 1.971 155 L HA -0.250 4.090 4.340 0.001 0.000 0.215 155 L C 2.637 179.509 176.870 0.003 0.000 1.072 155 L CA 2.158 57.006 54.840 0.012 0.000 0.758 155 L CB -0.627 41.445 42.059 0.022 0.000 0.889 155 L HN 0.307 nan 8.230 nan 0.000 0.433 156 R N -1.439 119.067 120.500 0.009 0.000 2.189 156 R HA -0.104 4.237 4.340 0.001 0.000 0.223 156 R C 1.640 177.939 176.300 -0.002 0.000 1.092 156 R CA 1.070 57.173 56.100 0.005 0.000 0.989 156 R CB -0.631 29.674 30.300 0.008 0.000 0.876 156 R HN 0.434 nan 8.270 nan 0.000 0.457 157 Q N 0.374 120.170 119.800 -0.006 0.000 2.403 157 Q HA 0.114 4.455 4.340 0.001 0.000 0.203 157 Q C 0.922 176.903 176.000 -0.032 0.000 0.932 157 Q CA 0.910 56.705 55.803 -0.013 0.000 0.945 157 Q CB 0.981 29.714 28.738 -0.008 0.000 1.045 157 Q HN 0.709 nan 8.270 nan 0.000 0.511 158 G N 1.448 110.220 108.800 -0.046 0.000 2.143 158 G HA2 -0.282 3.678 3.960 0.001 0.000 0.248 158 G HA3 -0.282 3.678 3.960 0.001 0.000 0.248 158 G C -0.007 174.775 174.900 -0.197 0.000 0.991 158 G CA 0.424 45.477 45.100 -0.078 0.000 0.689 158 G HN 0.424 nan 8.290 nan 0.000 0.522 159 N N -0.996 117.583 118.700 -0.202 0.000 2.502 159 N HA 0.679 5.419 4.740 0.001 0.000 0.280 159 N C -0.184 175.083 175.510 -0.405 0.000 1.223 159 N CA -0.785 52.072 53.050 -0.322 0.000 0.966 159 N CB 0.665 39.088 38.487 -0.107 0.000 1.203 159 N HN 0.431 nan 8.380 nan 0.000 0.565 160 H N -0.709 118.397 119.070 0.060 0.000 2.670 160 H HA 0.626 5.182 4.556 0.000 0.000 0.361 160 H C -0.781 174.551 175.328 0.006 0.000 1.169 160 H CA -1.005 55.054 56.048 0.019 0.000 1.198 160 H CB 1.427 31.160 29.762 -0.048 0.000 1.700 160 H HN 0.508 nan 8.280 nan 0.000 0.542 161 A N 1.812 124.696 122.820 0.107 0.000 2.301 161 A HA 0.540 4.861 4.320 0.001 0.000 0.312 161 A C -1.190 176.432 177.584 0.063 0.000 1.182 161 A CA -0.457 51.656 52.037 0.126 0.000 0.826 161 A CB 0.333 19.424 19.000 0.153 0.000 1.134 161 A HN 0.459 nan 8.150 nan 0.000 0.501 162 L N 2.330 123.610 121.223 0.095 0.000 2.372 162 L HA 0.457 4.798 4.340 0.001 0.000 0.273 162 L C -0.118 176.755 176.870 0.006 0.000 0.989 162 L CA 0.292 55.138 54.840 0.010 0.000 0.841 162 L CB 1.863 43.909 42.059 -0.021 0.000 1.225 162 L HN 0.652 nan 8.230 nan 0.000 0.414 163 T N 4.188 118.728 114.554 -0.023 0.000 2.761 163 T HA 0.509 4.860 4.350 0.001 0.000 0.296 163 T C -0.379 174.113 174.700 -0.348 0.000 0.934 163 T CA -0.149 61.862 62.100 -0.148 0.000 1.091 163 T CB 0.693 69.542 68.868 -0.032 0.000 0.896 163 T HN 0.299 nan 8.240 nan 0.000 0.515 164 V N 5.974 125.502 119.914 -0.642 0.000 2.407 164 V HA 0.487 4.607 4.120 0.001 0.000 0.291 164 V C -0.241 175.371 176.094 -0.803 0.000 1.018 164 V CA -0.740 61.116 62.300 -0.740 0.000 0.842 164 V CB 1.302 32.458 31.823 -1.112 0.000 0.996 164 V HN 0.793 nan 8.190 nan 0.000 0.426 165 I N 5.724 125.946 120.570 -0.580 0.000 2.411 165 I HA 0.744 4.915 4.170 0.001 0.000 0.284 165 I C -0.494 175.373 176.117 -0.417 0.000 1.012 165 I CA -0.495 60.407 61.300 -0.664 0.000 1.119 165 I CB 1.821 39.277 38.000 -0.906 0.000 1.261 165 I HN 0.457 nan 8.210 nan 0.000 0.448 166 V N 0.000 119.729 119.914 -0.309 0.000 2.409 166 V HA 0.000 4.120 4.120 0.001 0.000 0.244 166 V CA 0.000 62.211 62.300 -0.149 0.000 1.235 166 V CB 0.000 31.760 31.823 -0.106 0.000 1.184 166 V HN 0.000 nan 8.190 nan 0.000 0.556