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 2ajs_1_L DATA FIRST_RESID 1 DATA SEQUENCE DIVITQDELS NPVTSGESVS IScRSSKDGR TYLNWFLQRP GQSPQLLIYL DATA SEQUENCE MSTRASGVSD RFSGSGSGTD FTLEISRVKA EDVGVYYcQQ FVEYPFTFGS DATA SEQUENCE GTKLEIKRAD AAPTVSIFPP SSEQLTSGGA SVVcFLNNFY PKDINVKWKI DATA SEQUENCE DGSERQNGVL NSWTDQDSKD STYSMSSTLT LTKDEYERHN SYTcEATHKT DATA SEQUENCE STSPIVKSFN R 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 1 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.230 176.300 -0.116 0.000 2.045 1 D CA 0.000 53.908 54.000 -0.153 0.000 0.868 1 D CB 0.000 40.706 40.800 -0.156 0.000 0.688 2 I N 0.789 121.272 120.570 -0.144 0.000 2.775 2 I HA 0.071 4.241 4.170 0.000 0.000 0.290 2 I C 0.154 176.239 176.117 -0.053 0.000 1.203 2 I CA 0.162 61.407 61.300 -0.091 0.000 1.433 2 I CB 0.352 38.286 38.000 -0.110 0.000 1.354 2 I HN -0.031 nan 8.210 nan 0.000 0.579 3 V N 7.426 127.329 119.914 -0.018 0.000 2.417 3 V HA 0.382 4.502 4.120 0.000 0.000 0.291 3 V C 0.122 176.233 176.094 0.029 0.000 1.024 3 V CA -0.624 61.680 62.300 0.006 0.000 0.861 3 V CB 1.768 33.598 31.823 0.011 0.000 0.985 3 V HN 0.373 nan 8.190 nan 0.000 0.436 4 I N 3.838 124.434 120.570 0.043 0.000 2.377 4 I HA 0.508 4.678 4.170 0.000 0.000 0.293 4 I C 0.260 176.426 176.117 0.082 0.000 0.987 4 I CA -0.034 61.306 61.300 0.066 0.000 1.185 4 I CB 1.811 39.844 38.000 0.056 0.000 1.341 4 I HN 0.546 nan 8.210 nan 0.000 0.455 5 T N 6.442 121.053 114.554 0.094 0.000 2.824 5 T HA 0.484 4.834 4.350 0.000 0.000 0.282 5 T C -0.301 174.473 174.700 0.123 0.000 0.993 5 T CA -0.653 61.505 62.100 0.097 0.000 0.967 5 T CB 1.996 70.912 68.868 0.080 0.000 0.960 5 T HN 0.434 nan 8.240 nan 0.000 0.441 6 Q N 1.694 121.572 119.800 0.130 0.000 2.365 6 Q HA 0.432 4.773 4.340 0.000 0.000 0.269 6 Q C -1.213 174.864 176.000 0.128 0.000 1.061 6 Q CA -1.069 54.829 55.803 0.159 0.000 0.816 6 Q CB 1.920 30.768 28.738 0.184 0.000 1.325 6 Q HN 0.514 nan 8.270 nan 0.000 0.446 7 D N 1.827 122.306 120.400 0.130 0.000 2.175 7 D HA 0.146 4.786 4.640 0.000 0.000 0.248 7 D C -0.410 175.941 176.300 0.085 0.000 1.047 7 D CA -0.313 53.744 54.000 0.094 0.000 0.883 7 D CB 1.067 41.917 40.800 0.083 0.000 1.180 7 D HN 0.306 nan 8.370 nan 0.000 0.438 8 E N 0.679 120.917 120.200 0.065 0.000 2.413 8 E HA 0.091 4.441 4.350 0.000 0.000 0.263 8 E C -0.078 176.551 176.600 0.048 0.000 1.015 8 E CA -0.042 56.391 56.400 0.055 0.000 0.916 8 E CB 0.842 30.568 29.700 0.043 0.000 0.947 8 E HN 0.241 nan 8.360 nan 0.000 0.440 9 L N 2.563 123.814 121.223 0.047 0.000 2.319 9 L HA 0.009 4.349 4.340 0.000 0.000 0.280 9 L C 1.480 178.370 176.870 0.033 0.000 1.099 9 L CA -0.046 54.815 54.840 0.035 0.000 0.828 9 L CB 0.987 43.066 42.059 0.033 0.000 1.150 9 L HN 0.652 nan 8.230 nan 0.000 0.442 10 S N 1.618 117.334 115.700 0.026 0.000 2.496 10 S HA 0.103 4.573 4.470 0.000 0.000 0.224 10 S C 0.589 175.205 174.600 0.027 0.000 0.996 10 S CA -0.075 58.139 58.200 0.024 0.000 0.927 10 S CB -0.006 63.205 63.200 0.018 0.000 0.774 10 S HN 0.691 nan 8.310 nan 0.000 0.524 11 N N 1.927 120.646 118.700 0.031 0.000 2.277 11 N HA 0.439 5.179 4.740 0.000 0.000 0.286 11 N C -3.240 172.301 175.510 0.052 0.000 1.140 11 N CA -1.166 51.907 53.050 0.039 0.000 0.799 11 N CB 2.207 40.712 38.487 0.029 0.000 1.596 11 N HN 0.145 nan 8.380 nan 0.000 0.473 12 P HA 0.207 nan 4.420 nan 0.000 0.274 12 P C -0.662 176.674 177.300 0.060 0.000 1.231 12 P CA -0.255 62.904 63.100 0.098 0.000 0.790 12 P CB 1.046 32.849 31.700 0.173 0.000 0.951 13 V N 2.093 122.032 119.914 0.042 0.000 2.459 13 V HA 0.240 4.360 4.120 0.000 0.000 0.295 13 V C 0.640 176.730 176.094 -0.007 0.000 1.029 13 V CA -0.396 61.908 62.300 0.007 0.000 0.874 13 V CB 1.539 33.355 31.823 -0.013 0.000 0.985 13 V HN 0.579 nan 8.190 nan 0.000 0.438 14 T N 2.936 117.479 114.554 -0.019 0.000 2.913 14 T HA 0.120 4.470 4.350 0.000 0.000 0.297 14 T C 0.577 175.252 174.700 -0.042 0.000 1.029 14 T CA 0.167 62.245 62.100 -0.035 0.000 1.104 14 T CB 1.051 69.900 68.868 -0.032 0.000 0.964 14 T HN 0.779 nan 8.240 nan 0.000 0.532 15 S N 1.492 117.163 115.700 -0.050 0.000 2.593 15 S HA 0.304 4.774 4.470 0.000 0.000 0.300 15 S C 1.560 176.132 174.600 -0.047 0.000 1.267 15 S CA 1.030 59.202 58.200 -0.047 0.000 1.065 15 S CB -0.672 62.500 63.200 -0.048 0.000 0.807 15 S HN 1.169 nan 8.310 nan 0.000 0.499 16 G N 3.871 112.640 108.800 -0.053 0.000 2.279 16 G HA2 -0.186 3.774 3.960 0.000 0.000 0.223 16 G HA3 -0.186 3.774 3.960 0.000 0.000 0.223 16 G C -0.001 174.863 174.900 -0.061 0.000 1.015 16 G CA 0.176 45.244 45.100 -0.054 0.000 0.621 16 G HN 0.694 nan 8.290 nan 0.000 0.506 17 E N 0.697 120.862 120.200 -0.059 0.000 2.369 17 E HA 0.573 4.923 4.350 0.000 0.000 0.255 17 E C -0.153 176.395 176.600 -0.086 0.000 1.172 17 E CA 0.224 56.587 56.400 -0.062 0.000 0.932 17 E CB 0.845 30.515 29.700 -0.050 0.000 1.040 17 E HN 0.234 nan 8.360 nan 0.000 0.454 18 S N 0.285 115.931 115.700 -0.090 0.000 2.568 18 S HA 0.531 5.001 4.470 0.000 0.000 0.302 18 S C -1.085 173.447 174.600 -0.114 0.000 1.082 18 S CA -0.762 57.366 58.200 -0.121 0.000 1.009 18 S CB 1.966 65.095 63.200 -0.118 0.000 1.069 18 S HN 0.282 nan 8.310 nan 0.000 0.500 19 V N 1.665 121.491 119.914 -0.147 0.000 2.971 19 V HA 0.702 4.822 4.120 0.000 0.000 0.309 19 V C -1.117 174.874 176.094 -0.171 0.000 1.130 19 V CA -0.330 61.889 62.300 -0.135 0.000 0.964 19 V CB 2.437 34.184 31.823 -0.127 0.000 1.029 19 V HN 0.862 nan 8.190 nan 0.000 0.427 20 S N 6.584 122.203 115.700 -0.136 0.000 2.454 20 S HA 0.728 5.198 4.470 0.000 0.000 0.306 20 S C -0.867 173.658 174.600 -0.126 0.000 1.100 20 S CA -0.489 57.624 58.200 -0.144 0.000 1.087 20 S CB 1.261 64.407 63.200 -0.090 0.000 1.019 20 S HN 0.548 nan 8.310 nan 0.000 0.480 21 I N 2.463 122.928 120.570 -0.176 0.000 2.474 21 I HA 0.453 4.623 4.170 0.000 0.000 0.294 21 I C 0.178 176.325 176.117 0.051 0.000 1.005 21 I CA -0.570 60.671 61.300 -0.098 0.000 1.113 21 I CB 1.738 39.596 38.000 -0.237 0.000 1.289 21 I HN 0.463 nan 8.210 nan 0.000 0.436 22 S N 4.123 119.938 115.700 0.192 0.000 2.509 22 S HA 0.597 5.067 4.470 0.000 0.000 0.297 22 S C -0.642 174.208 174.600 0.417 0.000 1.118 22 S CA -0.528 57.845 58.200 0.289 0.000 1.074 22 S CB 2.078 65.375 63.200 0.162 0.000 1.038 22 S HN 0.759 nan 8.310 nan 0.000 0.498 23 c N 3.675 122.550 118.600 0.458 0.000 2.609 23 c HA 0.725 5.295 4.570 0.000 0.000 0.313 23 c C -1.006 173.275 174.090 0.317 0.000 1.175 23 c CA -0.574 55.957 56.329 0.336 0.000 1.434 23 c CB 0.666 43.269 42.510 0.155 0.000 2.005 23 c HN 1.010 nan 8.230 nan 0.000 0.471 24 R N 2.831 123.461 120.500 0.216 0.000 2.750 24 R HA 0.692 5.032 4.340 0.000 0.000 0.281 24 R C -1.093 175.309 176.300 0.170 0.000 0.972 24 R CA -0.328 55.861 56.100 0.148 0.000 0.912 24 R CB 2.254 32.596 30.300 0.069 0.000 1.187 24 R HN 0.732 nan 8.270 nan 0.000 0.464 25 S N -0.182 115.622 115.700 0.172 0.000 2.513 25 S HA 0.153 4.623 4.470 0.000 0.000 0.299 25 S C 0.733 175.374 174.600 0.068 0.000 1.087 25 S CA -0.668 57.620 58.200 0.148 0.000 1.012 25 S CB 1.462 64.814 63.200 0.254 0.000 1.044 25 S HN 0.668 nan 8.310 nan 0.000 0.485 26 S N 3.203 118.927 115.700 0.040 0.000 2.607 26 S HA 0.206 4.676 4.470 0.000 0.000 0.224 26 S C 0.891 175.497 174.600 0.009 0.000 0.969 26 S CA 0.352 58.562 58.200 0.016 0.000 0.927 26 S CB -0.117 63.085 63.200 0.004 0.000 0.772 26 S HN 0.636 nan 8.310 nan 0.000 0.533 27 K N 0.850 121.294 120.400 0.074 0.000 2.550 27 K HA 0.130 4.450 4.320 0.000 0.000 0.205 27 K C 0.687 177.334 176.600 0.077 0.000 1.429 27 K CA 0.819 57.142 56.287 0.061 0.000 0.997 27 K CB 0.298 32.821 32.500 0.038 0.000 1.328 27 K HN 0.356 nan 8.250 nan 0.000 0.546 28 D N -0.564 119.903 120.400 0.112 0.000 2.363 28 D HA 0.098 4.738 4.640 0.000 0.000 0.226 28 D C 1.048 177.411 176.300 0.103 0.000 1.020 28 D CA 0.827 54.895 54.000 0.113 0.000 0.892 28 D CB 0.094 40.983 40.800 0.148 0.000 0.900 28 D HN 0.259 nan 8.370 nan 0.000 0.531 29 G N 0.022 108.885 108.800 0.105 0.000 2.176 29 G HA2 -0.315 3.645 3.960 0.000 0.000 0.253 29 G HA3 -0.315 3.645 3.960 0.000 0.000 0.253 29 G C 0.235 175.178 174.900 0.071 0.000 0.979 29 G CA -0.023 45.124 45.100 0.078 0.000 0.641 29 G HN 0.486 nan 8.290 nan 0.000 0.530 30 R N 0.103 120.664 120.500 0.102 0.000 2.598 30 R HA 0.621 4.961 4.340 0.000 0.000 0.279 30 R C -0.632 175.689 176.300 0.035 0.000 0.984 30 R CA -0.290 55.806 56.100 -0.008 0.000 0.999 30 R CB 1.220 31.434 30.300 -0.143 0.000 1.114 30 R HN 0.115 nan 8.270 nan 0.000 0.493 31 T N 2.435 116.945 114.554 -0.073 0.000 2.770 31 T HA 0.247 4.597 4.350 0.000 0.000 0.283 31 T C -0.928 173.719 174.700 -0.089 0.000 0.988 31 T CA -0.422 61.707 62.100 0.048 0.000 0.957 31 T CB 0.332 69.264 68.868 0.106 0.000 0.930 31 T HN 0.337 nan 8.240 nan 0.000 0.443 32 Y N 4.164 124.485 120.300 0.036 0.000 2.714 32 Y HA 0.463 5.013 4.550 0.000 0.000 0.333 32 Y C 0.064 175.945 175.900 -0.032 0.000 1.220 32 Y CA -0.833 57.309 58.100 0.071 0.000 1.513 32 Y CB 0.270 38.830 38.460 0.167 0.000 1.435 32 Y HN 0.285 nan 8.280 nan 0.000 0.489 33 L N 3.621 124.776 121.223 -0.112 0.000 2.470 33 L HA 0.545 4.885 4.340 0.000 0.000 0.268 33 L C -1.686 175.004 176.870 -0.300 0.000 0.964 33 L CA -0.403 54.230 54.840 -0.345 0.000 0.839 33 L CB 1.728 43.297 42.059 -0.816 0.000 1.276 33 L HN 0.431 nan 8.230 nan 0.000 0.403 34 N N 3.549 122.066 118.700 -0.305 0.000 2.384 34 N HA 0.525 5.265 4.740 0.000 0.000 0.301 34 N C -1.593 173.687 175.510 -0.383 0.000 1.133 34 N CA -0.101 52.778 53.050 -0.285 0.000 0.853 34 N CB 1.609 39.926 38.487 -0.283 0.000 1.241 34 N HN 0.497 nan 8.380 nan 0.000 0.502 35 W N 0.829 122.015 121.300 -0.190 0.000 2.656 35 W HA 0.523 5.183 4.660 0.000 0.000 0.327 35 W C -0.792 175.605 176.519 -0.203 0.000 1.041 35 W CA -0.541 56.787 57.345 -0.028 0.000 1.229 35 W CB 1.001 30.488 29.460 0.047 0.000 1.397 35 W HN 0.300 nan 8.180 nan 0.000 0.479 36 F N 3.347 123.562 119.950 0.442 0.000 2.561 36 F HA 0.569 5.096 4.527 -0.000 0.000 0.321 36 F C -0.364 175.566 175.800 0.217 0.000 1.065 36 F CA -1.291 56.876 58.000 0.279 0.000 0.934 36 F CB 1.367 40.535 39.000 0.279 0.000 1.215 36 F HN -0.037 nan 8.300 nan 0.000 0.471 37 L N 2.543 123.878 121.223 0.186 0.000 2.307 37 L HA 0.470 4.810 4.340 0.000 0.000 0.284 37 L C -0.751 176.112 176.870 -0.012 0.000 1.023 37 L CA -0.368 54.364 54.840 -0.179 0.000 0.810 37 L CB 1.523 43.371 42.059 -0.351 0.000 1.231 37 L HN 0.696 nan 8.230 nan 0.000 0.423 38 Q N 5.032 124.821 119.800 -0.019 0.000 2.394 38 Q HA 0.428 4.768 4.340 0.000 0.000 0.259 38 Q C -0.754 175.224 176.000 -0.035 0.000 1.021 38 Q CA -0.591 55.232 55.803 0.033 0.000 0.805 38 Q CB 0.787 29.622 28.738 0.160 0.000 1.226 38 Q HN 0.681 nan 8.270 nan 0.000 0.476 39 R N 3.424 123.899 120.500 -0.042 0.000 2.641 39 R HA 0.258 4.598 4.340 0.000 0.000 0.269 39 R C -2.266 174.029 176.300 -0.008 0.000 1.074 39 R CA -1.676 54.404 56.100 -0.033 0.000 1.133 39 R CB -0.022 30.264 30.300 -0.024 0.000 1.029 39 R HN 0.475 nan 8.270 nan 0.000 0.488 40 P HA -0.041 nan 4.420 nan 0.000 0.263 40 P C 0.494 177.797 177.300 0.004 0.000 1.195 40 P CA 0.960 64.066 63.100 0.010 0.000 0.762 40 P CB 0.473 32.178 31.700 0.009 0.000 0.799 41 G N 1.392 110.197 108.800 0.008 0.000 2.179 41 G HA2 -0.197 3.763 3.960 0.000 0.000 0.260 41 G HA3 -0.197 3.763 3.960 0.000 0.000 0.260 41 G C 0.082 174.977 174.900 -0.008 0.000 0.977 41 G CA -0.204 44.897 45.100 0.001 0.000 0.641 41 G HN 0.537 nan 8.290 nan 0.000 0.533 42 Q N 0.206 120.000 119.800 -0.010 0.000 2.306 42 Q HA 0.683 5.023 4.340 0.000 0.000 0.269 42 Q C 0.178 176.163 176.000 -0.025 0.000 1.053 42 Q CA -0.482 55.312 55.803 -0.016 0.000 0.879 42 Q CB 1.416 30.147 28.738 -0.013 0.000 1.344 42 Q HN 0.228 nan 8.270 nan 0.000 0.464 43 S N 1.940 117.621 115.700 -0.032 0.000 2.585 43 S HA 0.277 4.747 4.470 0.000 0.000 0.273 43 S C -2.171 172.406 174.600 -0.039 0.000 1.339 43 S CA -0.698 57.471 58.200 -0.051 0.000 1.028 43 S CB -0.114 63.059 63.200 -0.045 0.000 0.906 43 S HN 0.329 nan 8.310 nan 0.000 0.528 44 P HA 0.066 nan 4.420 nan 0.000 0.266 44 P C -0.750 176.616 177.300 0.111 0.000 1.193 44 P CA 0.008 63.095 63.100 -0.022 0.000 0.770 44 P CB 0.298 31.833 31.700 -0.274 0.000 0.836 45 Q N 2.525 122.459 119.800 0.223 0.000 2.321 45 Q HA 0.426 4.766 4.340 0.000 0.000 0.270 45 Q C -1.305 174.851 176.000 0.261 0.000 1.032 45 Q CA -0.975 54.941 55.803 0.189 0.000 0.784 45 Q CB 1.165 29.932 28.738 0.049 0.000 1.264 45 Q HN 0.346 nan 8.270 nan 0.000 0.448 46 L N 4.815 126.127 121.223 0.148 0.000 2.416 46 L HA 0.143 4.483 4.340 0.000 0.000 0.272 46 L C -0.149 176.622 176.870 -0.164 0.000 1.161 46 L CA 0.187 54.877 54.840 -0.249 0.000 0.845 46 L CB 0.517 42.329 42.059 -0.413 0.000 1.119 46 L HN 0.922 nan 8.230 nan 0.000 0.464 47 L N 5.234 126.351 121.223 -0.177 0.000 2.347 47 L HA 0.273 4.613 4.340 0.000 0.000 0.196 47 L C -0.014 176.836 176.870 -0.033 0.000 1.072 47 L CA 0.138 54.895 54.840 -0.140 0.000 0.817 47 L CB 0.135 42.085 42.059 -0.182 0.000 1.029 47 L HN 0.453 nan 8.230 nan 0.000 0.478 48 I N -0.539 120.041 120.570 0.015 0.000 2.647 48 I HA 0.308 4.478 4.170 0.000 0.000 0.295 48 I C -1.085 175.062 176.117 0.050 0.000 1.078 48 I CA -0.649 60.693 61.300 0.069 0.000 1.048 48 I CB 1.936 40.054 38.000 0.197 0.000 1.239 48 I HN 0.014 nan 8.210 nan 0.000 0.421 49 Y N 3.137 123.360 120.300 -0.129 0.000 2.634 49 Y HA 0.714 5.264 4.550 0.000 0.000 0.340 49 Y C 0.333 176.138 175.900 -0.159 0.000 1.058 49 Y CA -1.703 56.282 58.100 -0.193 0.000 1.081 49 Y CB 1.004 39.316 38.460 -0.247 0.000 1.295 49 Y HN 0.421 nan 8.280 nan 0.000 0.487 50 L N 2.520 123.617 121.223 -0.211 0.000 3.737 50 L HA -0.410 3.930 4.340 0.000 0.000 0.418 50 L C 1.224 177.955 176.870 -0.233 0.000 1.216 50 L CA 1.150 55.796 54.840 -0.324 0.000 0.915 50 L CB -1.156 40.656 42.059 -0.411 0.000 1.834 50 L HN 1.089 nan 8.230 nan 0.000 0.943 51 M N -2.708 116.800 119.600 -0.154 0.000 2.848 51 M HA -0.436 4.044 4.480 0.000 0.000 0.162 51 M C 0.780 177.109 176.300 0.048 0.000 0.676 51 M CA 2.465 57.745 55.300 -0.033 0.000 0.620 51 M CB -0.935 31.682 32.600 0.027 0.000 2.258 51 M HN 0.357 nan 8.290 nan 0.000 0.266 52 S N -1.220 114.444 115.700 -0.059 0.000 2.817 52 S HA 0.215 4.685 4.470 0.000 0.000 0.262 52 S C -0.055 174.467 174.600 -0.129 0.000 1.051 52 S CA 0.129 58.303 58.200 -0.045 0.000 1.185 52 S CB 1.314 64.499 63.200 -0.026 0.000 1.152 52 S HN 0.544 nan 8.310 nan 0.000 0.653 53 T N 3.486 117.865 114.554 -0.292 0.000 2.743 53 T HA 0.348 4.698 4.350 0.000 0.000 0.293 53 T C 0.159 174.682 174.700 -0.295 0.000 0.945 53 T CA -0.226 61.635 62.100 -0.398 0.000 1.030 53 T CB 0.707 69.096 68.868 -0.798 0.000 0.912 53 T HN 0.163 nan 8.240 nan 0.000 0.483 54 R N 1.741 122.178 120.500 -0.105 0.000 2.490 54 R HA 0.528 4.868 4.340 0.000 0.000 0.280 54 R C 0.601 176.965 176.300 0.106 0.000 1.077 54 R CA -0.466 55.639 56.100 0.008 0.000 1.065 54 R CB 0.567 30.887 30.300 0.033 0.000 1.003 54 R HN 0.734 nan 8.270 nan 0.000 0.470 55 A N 1.959 124.865 122.820 0.143 0.000 2.346 55 A HA 0.086 4.406 4.320 0.000 0.000 0.252 55 A C 0.239 177.865 177.584 0.070 0.000 1.089 55 A CA -0.202 51.922 52.037 0.144 0.000 0.797 55 A CB 0.628 19.649 19.000 0.035 0.000 1.047 55 A HN 0.663 nan 8.150 nan 0.000 0.494 56 S N -0.255 115.472 115.700 0.046 0.000 2.563 56 S HA 0.374 4.844 4.470 0.000 0.000 0.294 56 S C 1.495 176.105 174.600 0.016 0.000 1.279 56 S CA 1.219 59.435 58.200 0.026 0.000 1.069 56 S CB -0.403 62.803 63.200 0.010 0.000 0.828 56 S HN 2.467 nan 8.310 nan 0.000 0.497 57 G N 2.904 111.717 108.800 0.021 0.000 2.205 57 G HA2 -0.243 3.717 3.960 0.000 0.000 0.261 57 G HA3 -0.243 3.717 3.960 0.000 0.000 0.261 57 G C 0.176 175.092 174.900 0.026 0.000 0.980 57 G CA 0.153 45.265 45.100 0.020 0.000 0.632 57 G HN 1.044 nan 8.290 nan 0.000 0.533 58 V N 1.800 121.729 119.914 0.026 0.000 2.508 58 V HA 0.501 4.621 4.120 0.000 0.000 0.281 58 V C 1.396 177.551 176.094 0.102 0.000 1.041 58 V CA 0.474 62.792 62.300 0.030 0.000 1.016 58 V CB 1.412 33.231 31.823 -0.008 0.000 0.984 58 V HN 0.685 nan 8.190 nan 0.000 0.478 59 S N 3.000 118.810 115.700 0.183 0.000 2.558 59 S HA -0.048 4.422 4.470 0.000 0.000 0.291 59 S C 1.166 175.895 174.600 0.215 0.000 1.306 59 S CA -0.033 58.294 58.200 0.213 0.000 1.056 59 S CB 0.305 63.676 63.200 0.287 0.000 0.836 59 S HN 0.960 nan 8.310 nan 0.000 0.504 60 D N 3.757 124.217 120.400 0.100 0.000 2.392 60 D HA -0.077 4.563 4.640 0.000 0.000 0.228 60 D C 1.435 177.741 176.300 0.010 0.000 1.003 60 D CA 0.625 54.659 54.000 0.057 0.000 0.917 60 D CB -0.188 40.624 40.800 0.021 0.000 0.890 60 D HN 0.582 nan 8.370 nan 0.000 0.532 61 R N -0.803 119.679 120.500 -0.030 0.000 2.235 61 R HA 0.073 4.413 4.340 0.000 0.000 0.213 61 R C -0.092 175.971 176.300 -0.394 0.000 1.059 61 R CA 0.336 56.291 56.100 -0.243 0.000 0.997 61 R CB -0.114 29.959 30.300 -0.378 0.000 0.884 61 R HN 0.207 nan 8.270 nan 0.000 0.462 62 F N 0.604 120.524 119.950 -0.049 0.000 2.404 62 F HA 0.210 4.737 4.527 0.000 0.000 0.354 62 F C 0.312 176.061 175.800 -0.084 0.000 1.122 62 F CA -0.672 57.282 58.000 -0.076 0.000 1.080 62 F CB 1.640 40.616 39.000 -0.039 0.000 1.131 62 F HN -0.180 nan 8.300 nan 0.000 0.471 63 S N 1.486 117.193 115.700 0.012 0.000 2.547 63 S HA 0.885 5.355 4.470 0.000 0.000 0.281 63 S C -0.580 173.988 174.600 -0.054 0.000 1.118 63 S CA -0.898 57.292 58.200 -0.016 0.000 0.947 63 S CB 1.670 64.848 63.200 -0.037 0.000 1.053 63 S HN 0.877 nan 8.310 nan 0.000 0.482 64 G N 0.899 109.697 108.800 -0.004 0.000 2.416 64 G HA2 0.717 4.677 3.960 0.000 0.000 0.329 64 G HA3 0.717 4.677 3.960 0.000 0.000 0.329 64 G C -0.548 174.409 174.900 0.096 0.000 1.173 64 G CA -0.603 44.528 45.100 0.053 0.000 0.929 64 G HN 1.440 nan 8.290 nan 0.000 0.475 65 S N -0.274 115.523 115.700 0.161 0.000 2.671 65 S HA 0.974 5.444 4.470 0.000 0.000 0.277 65 S C -0.182 174.572 174.600 0.257 0.000 1.165 65 S CA -0.165 58.126 58.200 0.152 0.000 0.822 65 S CB 1.930 65.175 63.200 0.075 0.000 1.150 65 S HN 2.271 nan 8.310 nan 0.000 0.479 66 G N 0.243 109.156 108.800 0.189 0.000 2.320 66 G HA2 0.493 4.454 3.960 0.000 0.000 0.297 66 G HA3 0.493 4.454 3.960 0.000 0.000 0.297 66 G C -0.434 174.492 174.900 0.044 0.000 1.344 66 G CA -0.034 45.154 45.100 0.146 0.000 0.851 66 G HN 1.601 nan 8.290 nan 0.000 0.567 67 S N -1.282 114.340 115.700 -0.131 0.000 2.397 67 S HA 0.677 5.147 4.470 0.000 0.000 0.261 67 S C 1.732 176.297 174.600 -0.058 0.000 1.151 67 S CA 0.726 58.867 58.200 -0.098 0.000 1.022 67 S CB 0.887 63.999 63.200 -0.146 0.000 1.187 67 S HN 1.937 nan 8.310 nan 0.000 0.473 68 G N -0.427 108.347 108.800 -0.043 0.000 2.838 68 G HA2 0.234 4.194 3.960 0.000 0.000 0.210 68 G HA3 0.234 4.194 3.960 0.000 0.000 0.210 68 G C 0.975 175.900 174.900 0.041 0.000 1.153 68 G CA 0.778 45.934 45.100 0.093 0.000 0.778 68 G HN 0.918 nan 8.290 nan 0.000 0.539 69 T N -4.122 110.239 114.554 -0.322 0.000 3.009 69 T HA 0.244 4.594 4.350 0.000 0.000 0.267 69 T C -0.147 174.171 174.700 -0.637 0.000 0.942 69 T CA -0.213 61.703 62.100 -0.307 0.000 0.883 69 T CB 0.931 69.729 68.868 -0.118 0.000 1.192 69 T HN -0.001 nan 8.240 nan 0.000 0.524 70 D N 0.853 120.684 120.400 -0.947 0.000 2.629 70 D HA 0.550 5.190 4.640 0.000 0.000 0.250 70 D C -1.581 174.225 176.300 -0.824 0.000 1.126 70 D CA -0.266 53.346 54.000 -0.646 0.000 0.852 70 D CB 1.968 42.605 40.800 -0.271 0.000 1.335 70 D HN 0.175 nan 8.370 nan 0.000 0.518 71 F N 0.166 120.206 119.950 0.150 0.000 2.576 71 F HA 0.434 4.961 4.527 0.000 0.000 0.313 71 F C 0.437 176.444 175.800 0.345 0.000 1.078 71 F CA -0.609 57.538 58.000 0.245 0.000 0.921 71 F CB 2.317 41.478 39.000 0.268 0.000 1.232 71 F HN -0.080 nan 8.300 nan 0.000 0.459 72 T N 3.050 117.889 114.554 0.475 0.000 2.881 72 T HA 0.533 4.883 4.350 0.000 0.000 0.290 72 T C -1.553 173.132 174.700 -0.025 0.000 1.000 72 T CA -0.453 61.779 62.100 0.220 0.000 0.978 72 T CB 1.707 70.623 68.868 0.080 0.000 0.997 72 T HN 0.471 nan 8.240 nan 0.000 0.443 73 L N 3.069 123.976 121.223 -0.527 0.000 2.287 73 L HA 0.585 4.925 4.340 0.000 0.000 0.287 73 L C -0.077 176.517 176.870 -0.461 0.000 1.022 73 L CA -0.332 54.003 54.840 -0.842 0.000 0.814 73 L CB 1.060 42.082 42.059 -1.728 0.000 1.217 73 L HN 0.673 nan 8.230 nan 0.000 0.420 74 E N 5.227 125.247 120.200 -0.300 0.000 2.134 74 E HA 0.415 4.765 4.350 0.000 0.000 0.278 74 E C -1.178 175.253 176.600 -0.281 0.000 0.959 74 E CA -0.505 55.750 56.400 -0.242 0.000 0.783 74 E CB 0.930 30.533 29.700 -0.163 0.000 1.095 74 E HN 0.678 nan 8.360 nan 0.000 0.399 75 I N 3.792 124.161 120.570 -0.335 0.000 2.306 75 I HA 0.178 4.348 4.170 0.000 0.000 0.288 75 I C -0.118 175.775 176.117 -0.374 0.000 1.036 75 I CA -0.420 60.596 61.300 -0.473 0.000 1.221 75 I CB 1.549 39.269 38.000 -0.466 0.000 1.385 75 I HN 0.372 nan 8.210 nan 0.000 0.472 76 S N 5.612 121.086 115.700 -0.377 0.000 2.586 76 S HA 0.375 4.845 4.470 0.000 0.000 0.274 76 S C 0.323 174.779 174.600 -0.239 0.000 1.281 76 S CA -0.646 57.404 58.200 -0.250 0.000 1.035 76 S CB 0.758 63.840 63.200 -0.197 0.000 0.962 76 S HN 0.619 nan 8.310 nan 0.000 0.512 77 R N 0.204 120.607 120.500 -0.162 0.000 3.092 77 R HA -0.137 4.203 4.340 0.000 0.000 0.245 77 R C -0.623 175.598 176.300 -0.131 0.000 0.881 77 R CA -0.152 55.873 56.100 -0.126 0.000 0.614 77 R CB -2.130 28.108 30.300 -0.104 0.000 1.128 77 R HN 0.382 nan 8.270 nan 0.000 0.483 78 V N 1.623 121.459 119.914 -0.130 0.000 2.644 78 V HA -0.122 3.998 4.120 0.000 0.000 0.305 78 V C 1.149 177.208 176.094 -0.058 0.000 1.053 78 V CA 1.001 63.239 62.300 -0.104 0.000 1.186 78 V CB 0.520 32.294 31.823 -0.081 0.000 0.895 78 V HN 0.301 nan 8.190 nan 0.000 0.490 79 K N 3.339 123.723 120.400 -0.027 0.000 2.221 79 K HA 0.653 4.973 4.320 0.000 0.000 0.243 79 K C 1.157 177.765 176.600 0.014 0.000 0.968 79 K CA -0.189 56.095 56.287 -0.005 0.000 0.846 79 K CB 1.628 34.136 32.500 0.013 0.000 1.141 79 K HN 0.607 nan 8.250 nan 0.000 0.434 80 A N 1.495 124.313 122.820 -0.002 0.000 1.948 80 A HA -0.201 4.119 4.320 0.000 0.000 0.220 80 A C 1.512 179.106 177.584 0.017 0.000 1.177 80 A CA 1.607 53.640 52.037 -0.007 0.000 0.636 80 A CB -0.323 18.660 19.000 -0.028 0.000 0.815 80 A HN 0.751 nan 8.150 nan 0.000 0.449 81 E N 0.090 120.310 120.200 0.033 0.000 2.478 81 E HA -0.109 4.241 4.350 0.000 0.000 0.198 81 E C 0.446 177.103 176.600 0.095 0.000 1.046 81 E CA 0.621 57.050 56.400 0.049 0.000 0.870 81 E CB -0.201 29.527 29.700 0.047 0.000 0.818 81 E HN 0.576 nan 8.360 nan 0.000 0.527 82 D N 0.249 120.732 120.400 0.140 0.000 2.355 82 D HA -0.040 4.600 4.640 0.000 0.000 0.218 82 D C 0.774 177.220 176.300 0.244 0.000 1.004 82 D CA 0.091 54.245 54.000 0.258 0.000 0.880 82 D CB 0.208 41.185 40.800 0.294 0.000 0.911 82 D HN -0.028 nan 8.370 nan 0.000 0.528 83 V N -0.028 119.967 119.914 0.135 0.000 2.872 83 V HA 0.454 4.574 4.120 0.000 0.000 0.307 83 V C 0.763 176.897 176.094 0.067 0.000 1.072 83 V CA 1.266 63.636 62.300 0.116 0.000 1.148 83 V CB 0.706 32.559 31.823 0.049 0.000 0.954 83 V HN 0.451 nan 8.190 nan 0.000 0.490 84 G N 4.269 113.110 108.800 0.069 0.000 2.339 84 G HA2 0.230 4.190 3.960 0.000 0.000 0.275 84 G HA3 0.230 4.190 3.960 0.000 0.000 0.275 84 G C -1.468 173.413 174.900 -0.031 0.000 1.323 84 G CA -0.155 44.932 45.100 -0.023 0.000 0.927 84 G HN 1.081 nan 8.290 nan 0.000 0.486 85 V N 0.516 120.351 119.914 -0.132 0.000 2.495 85 V HA 0.608 4.728 4.120 0.000 0.000 0.298 85 V C -1.095 174.803 176.094 -0.327 0.000 1.031 85 V CA -0.651 61.546 62.300 -0.170 0.000 0.871 85 V CB 1.354 33.036 31.823 -0.235 0.000 0.988 85 V HN 0.597 nan 8.190 nan 0.000 0.432 86 Y N 3.977 124.220 120.300 -0.094 0.000 2.335 86 Y HA 0.592 5.142 4.550 0.000 0.000 0.339 86 Y C -0.424 175.523 175.900 0.078 0.000 0.987 86 Y CA -0.354 57.815 58.100 0.115 0.000 1.140 86 Y CB 1.158 39.729 38.460 0.185 0.000 1.173 86 Y HN 0.529 nan 8.280 nan 0.000 0.486 87 Y N 2.141 122.752 120.300 0.518 0.000 2.393 87 Y HA 0.488 5.038 4.550 0.000 0.000 0.341 87 Y C 0.315 176.468 175.900 0.422 0.000 0.988 87 Y CA -1.369 56.992 58.100 0.435 0.000 1.078 87 Y CB 1.143 39.821 38.460 0.363 0.000 1.203 87 Y HN 0.713 nan 8.280 nan 0.000 0.453 88 c N 1.675 120.399 118.600 0.207 0.000 2.362 88 c HA 0.790 5.360 4.570 0.000 0.000 0.363 88 c C -0.456 173.640 174.090 0.010 0.000 1.220 88 c CA -0.685 55.464 56.329 -0.301 0.000 2.379 88 c CB 1.110 43.042 42.510 -0.963 0.000 2.351 88 c HN 0.905 nan 8.230 nan 0.000 0.582 89 Q N 1.121 120.844 119.800 -0.129 0.000 2.268 89 Q HA 0.407 4.747 4.340 0.000 0.000 0.266 89 Q C -1.276 174.640 176.000 -0.141 0.000 1.006 89 Q CA -0.137 55.570 55.803 -0.160 0.000 0.824 89 Q CB 1.812 30.384 28.738 -0.277 0.000 1.306 89 Q HN 0.928 nan 8.270 nan 0.000 0.424 90 Q N 2.205 121.943 119.800 -0.104 0.000 2.314 90 Q HA 0.284 4.624 4.340 0.000 0.000 0.258 90 Q C -1.032 175.072 176.000 0.174 0.000 0.954 90 Q CA 0.056 55.843 55.803 -0.027 0.000 0.890 90 Q CB 0.750 29.454 28.738 -0.056 0.000 1.210 90 Q HN 0.634 nan 8.270 nan 0.000 0.410 91 F N 2.741 122.747 119.950 0.093 0.000 2.805 91 F HA 0.292 4.819 4.527 0.000 0.000 0.317 91 F C 0.370 176.337 175.800 0.278 0.000 1.146 91 F CA -0.462 57.718 58.000 0.300 0.000 1.265 91 F CB 0.910 40.056 39.000 0.243 0.000 0.992 91 F HN 0.626 nan 8.300 nan 0.000 0.511 92 V N 0.325 120.277 119.914 0.063 0.000 2.992 92 V HA 0.122 4.242 4.120 0.000 0.000 0.250 92 V C 0.201 176.138 176.094 -0.260 0.000 1.090 92 V CA 1.375 63.602 62.300 -0.122 0.000 1.101 92 V CB 0.007 31.804 31.823 -0.043 0.000 0.743 92 V HN 0.472 nan 8.190 nan 0.000 0.468 93 E N -0.784 119.144 120.200 -0.453 0.000 2.401 93 E HA 0.244 4.594 4.350 0.000 0.000 0.280 93 E C -1.110 174.735 176.600 -1.258 0.000 1.039 93 E CA -0.893 55.112 56.400 -0.657 0.000 0.814 93 E CB 0.723 30.148 29.700 -0.459 0.000 1.275 93 E HN 0.226 nan 8.360 nan 0.000 0.448 94 Y N 0.080 119.693 120.300 -1.145 0.000 2.683 94 Y HA 0.310 4.860 4.550 0.000 0.000 0.340 94 Y C -1.988 173.580 175.900 -0.553 0.000 1.245 94 Y CA -1.581 55.907 58.100 -1.020 0.000 1.485 94 Y CB 0.137 38.334 38.460 -0.438 0.000 1.328 94 Y HN 0.318 nan 8.280 nan 0.000 0.603 95 P HA 0.203 nan 4.420 nan 0.000 0.250 95 P C -1.095 176.169 177.300 -0.060 0.000 1.808 95 P CA -0.458 62.585 63.100 -0.095 0.000 1.117 95 P CB -0.633 31.113 31.700 0.077 0.000 1.602 96 F N -1.533 118.354 119.950 -0.104 0.000 2.969 96 F HA -0.203 4.324 4.527 0.000 0.000 0.273 96 F C 0.947 176.632 175.800 -0.193 0.000 0.986 96 F CA 0.891 58.799 58.000 -0.153 0.000 0.926 96 F CB -3.000 35.912 39.000 -0.146 0.000 0.887 96 F HN 0.080 nan 8.300 nan 0.000 0.816 97 T N 0.524 115.039 114.554 -0.065 0.000 2.916 97 T HA 0.420 4.770 4.350 0.000 0.000 0.303 97 T C 0.148 174.803 174.700 -0.074 0.000 1.025 97 T CA -0.153 61.936 62.100 -0.018 0.000 1.142 97 T CB 0.294 69.161 68.868 -0.002 0.000 0.947 97 T HN 0.157 nan 8.240 nan 0.000 0.544 98 F N 2.875 122.861 119.950 0.061 0.000 2.385 98 F HA 0.541 5.068 4.527 0.000 0.000 0.336 98 F C 1.440 177.296 175.800 0.095 0.000 1.100 98 F CA -0.277 57.762 58.000 0.064 0.000 1.116 98 F CB 0.927 39.910 39.000 -0.028 0.000 1.166 98 F HN 0.815 nan 8.300 nan 0.000 0.511 99 G N 0.242 109.233 108.800 0.319 0.000 2.651 99 G HA2 0.265 4.225 3.960 0.000 0.000 0.260 99 G HA3 0.265 4.225 3.960 0.000 0.000 0.260 99 G C 0.714 175.833 174.900 0.365 0.000 1.216 99 G CA -0.094 45.166 45.100 0.267 0.000 0.913 99 G HN 0.748 nan 8.290 nan 0.000 0.535 100 S N -0.971 114.884 115.700 0.259 0.000 2.522 100 S HA 0.371 4.841 4.470 0.000 0.000 0.227 100 S C 1.264 176.002 174.600 0.231 0.000 0.986 100 S CA 0.647 58.995 58.200 0.245 0.000 0.929 100 S CB -0.580 62.710 63.200 0.152 0.000 0.769 100 S HN 2.399 nan 8.310 nan 0.000 0.529 101 G N -0.510 108.368 108.800 0.129 0.000 2.675 101 G HA2 0.051 4.011 3.960 0.000 0.000 0.686 101 G HA3 0.051 4.011 3.960 0.000 0.000 0.686 101 G C -0.697 174.169 174.900 -0.056 0.000 1.215 101 G CA -0.549 44.396 45.100 -0.259 0.000 0.777 101 G HN 0.446 nan 8.290 nan 0.000 0.638 102 T N 1.854 116.397 114.554 -0.018 0.000 2.840 102 T HA 0.505 4.855 4.350 0.000 0.000 0.287 102 T C 0.256 175.013 174.700 0.096 0.000 0.991 102 T CA -0.581 61.567 62.100 0.080 0.000 0.964 102 T CB 1.532 70.493 68.868 0.156 0.000 0.954 102 T HN 0.706 nan 8.240 nan 0.000 0.438 103 K N 3.272 123.718 120.400 0.075 0.000 2.276 103 K HA 0.428 4.748 4.320 0.000 0.000 0.283 103 K C -0.644 176.042 176.600 0.144 0.000 1.044 103 K CA -0.725 55.624 56.287 0.103 0.000 0.944 103 K CB 0.517 33.062 32.500 0.076 0.000 1.012 103 K HN 0.349 nan 8.250 nan 0.000 0.472 104 L N 4.045 125.392 121.223 0.207 0.000 2.275 104 L HA 0.308 4.648 4.340 0.000 0.000 0.288 104 L C -0.620 176.343 176.870 0.155 0.000 1.046 104 L CA 0.201 55.148 54.840 0.178 0.000 0.805 104 L CB 1.267 43.482 42.059 0.261 0.000 1.193 104 L HN 0.717 nan 8.230 nan 0.000 0.426 105 E N 4.980 125.262 120.200 0.136 0.000 2.183 105 E HA 0.382 4.732 4.350 0.000 0.000 0.271 105 E C -1.184 175.498 176.600 0.136 0.000 0.919 105 E CA -0.911 55.588 56.400 0.166 0.000 0.781 105 E CB 1.265 31.093 29.700 0.213 0.000 1.140 105 E HN 0.531 nan 8.360 nan 0.000 0.402 106 I N 3.531 124.172 120.570 0.117 0.000 2.365 106 I HA 0.201 4.371 4.170 0.000 0.000 0.291 106 I C 0.193 176.332 176.117 0.037 0.000 1.004 106 I CA -0.635 60.691 61.300 0.045 0.000 1.311 106 I CB 0.844 38.834 38.000 -0.016 0.000 1.401 106 I HN 0.459 nan 8.210 nan 0.000 0.491 107 K N 7.625 128.021 120.400 -0.007 0.000 2.248 107 K HA 0.472 4.792 4.320 0.000 0.000 0.281 107 K C -0.311 176.136 176.600 -0.255 0.000 1.054 107 K CA -0.315 55.932 56.287 -0.067 0.000 0.903 107 K CB 0.762 33.283 32.500 0.035 0.000 1.077 107 K HN 0.750 nan 8.250 nan 0.000 0.474 108 R N 2.330 122.468 120.500 -0.602 0.000 2.922 108 R HA 0.778 5.118 4.340 0.000 0.000 0.256 108 R C -0.933 175.152 176.300 -0.359 0.000 1.138 108 R CA -1.158 54.674 56.100 -0.447 0.000 0.995 108 R CB 0.586 30.608 30.300 -0.463 0.000 1.226 108 R HN 0.448 nan 8.270 nan 0.000 0.481 109 A N 1.135 123.863 122.820 -0.154 0.000 2.498 109 A HA 0.134 4.454 4.320 0.000 0.000 0.239 109 A C -0.547 177.096 177.584 0.098 0.000 1.068 109 A CA -0.106 51.924 52.037 -0.012 0.000 0.766 109 A CB -0.238 18.767 19.000 0.008 0.000 1.003 109 A HN 0.670 nan 8.150 nan 0.000 0.497 110 D N 0.494 121.028 120.400 0.223 0.000 2.472 110 D HA 0.413 5.053 4.640 0.000 0.000 0.237 110 D C 0.170 176.640 176.300 0.282 0.000 1.141 110 D CA 1.579 55.794 54.000 0.357 0.000 0.875 110 D CB 0.802 41.765 40.800 0.272 0.000 1.192 110 D HN 0.771 nan 8.370 nan 0.000 0.450 111 A N 0.954 123.988 122.820 0.357 0.000 2.427 111 A HA 0.671 4.991 4.320 0.000 0.000 0.298 111 A C -0.406 177.316 177.584 0.230 0.000 1.036 111 A CA -0.681 51.504 52.037 0.247 0.000 0.701 111 A CB 1.472 20.593 19.000 0.203 0.000 1.250 111 A HN 0.553 nan 8.150 nan 0.000 0.412 112 A N 3.591 126.499 122.820 0.147 0.000 2.407 112 A HA 0.692 5.012 4.320 0.000 0.000 0.248 112 A C -2.232 175.365 177.584 0.022 0.000 1.082 112 A CA -1.236 50.832 52.037 0.051 0.000 0.785 112 A CB -0.380 18.662 19.000 0.069 0.000 1.020 112 A HN 0.601 nan 8.150 nan 0.000 0.489 113 P HA 0.128 nan 4.420 nan 0.000 0.271 113 P C -0.418 176.916 177.300 0.057 0.000 1.216 113 P CA 0.169 63.294 63.100 0.041 0.000 0.771 113 P CB 0.438 32.034 31.700 -0.174 0.000 0.864 114 T N 2.757 117.379 114.554 0.112 0.000 2.729 114 T HA 0.249 4.599 4.350 0.000 0.000 0.296 114 T C 0.269 175.032 174.700 0.104 0.000 0.928 114 T CA -0.171 61.983 62.100 0.089 0.000 1.045 114 T CB 0.063 68.987 68.868 0.093 0.000 0.902 114 T HN 0.093 nan 8.240 nan 0.000 0.500 115 V N 3.859 123.810 119.914 0.062 0.000 2.427 115 V HA 0.574 4.694 4.120 0.000 0.000 0.286 115 V C 0.149 176.274 176.094 0.051 0.000 1.034 115 V CA -0.574 61.756 62.300 0.051 0.000 0.893 115 V CB 1.748 33.558 31.823 -0.020 0.000 0.982 115 V HN 0.899 nan 8.190 nan 0.000 0.452 116 S N 4.654 120.413 115.700 0.097 0.000 2.547 116 S HA 0.701 5.171 4.470 0.000 0.000 0.281 116 S C -0.746 173.805 174.600 -0.081 0.000 1.118 116 S CA -0.416 57.795 58.200 0.018 0.000 0.947 116 S CB 1.973 65.314 63.200 0.235 0.000 1.053 116 S HN 0.670 nan 8.310 nan 0.000 0.482 117 I N 2.420 122.786 120.570 -0.339 0.000 2.569 117 I HA 0.670 4.840 4.170 0.000 0.000 0.296 117 I C -1.941 173.813 176.117 -0.606 0.000 1.028 117 I CA -1.083 60.082 61.300 -0.226 0.000 1.082 117 I CB 1.158 39.173 38.000 0.025 0.000 1.264 117 I HN 0.589 nan 8.210 nan 0.000 0.429 118 F N 6.712 126.627 119.950 -0.058 0.000 2.579 118 F HA 0.492 5.019 4.527 0.000 0.000 0.325 118 F C -2.330 173.273 175.800 -0.328 0.000 1.162 118 F CA -2.055 55.833 58.000 -0.187 0.000 0.946 118 F CB 1.366 40.288 39.000 -0.129 0.000 1.211 118 F HN 0.228 nan 8.300 nan 0.000 0.447 119 P HA 0.149 nan 4.420 nan 0.000 0.270 119 P C -2.519 174.599 177.300 -0.303 0.000 1.223 119 P CA -1.029 61.680 63.100 -0.650 0.000 0.785 119 P CB 0.039 31.272 31.700 -0.779 0.000 0.923 120 P HA -0.039 nan 4.420 nan 0.000 0.263 120 P C 0.032 177.219 177.300 -0.189 0.000 1.175 120 P CA 0.492 63.385 63.100 -0.345 0.000 0.761 120 P CB 0.050 31.374 31.700 -0.627 0.000 0.794 121 S N 1.160 116.782 115.700 -0.131 0.000 2.593 121 S HA 0.093 4.563 4.470 0.000 0.000 0.269 121 S C 1.472 176.039 174.600 -0.054 0.000 1.334 121 S CA 0.164 58.320 58.200 -0.074 0.000 1.015 121 S CB 0.514 63.678 63.200 -0.061 0.000 0.912 121 S HN 0.482 nan 8.310 nan 0.000 0.541 122 S N 1.220 116.906 115.700 -0.024 0.000 2.382 122 S HA -0.162 4.308 4.470 0.000 0.000 0.228 122 S C 1.362 175.955 174.600 -0.012 0.000 1.027 122 S CA 1.136 59.332 58.200 -0.005 0.000 0.991 122 S CB -0.812 62.392 63.200 0.006 0.000 0.823 122 S HN 0.808 nan 8.310 nan 0.000 0.469 123 E N 1.574 121.762 120.200 -0.020 0.000 2.085 123 E HA -0.162 4.188 4.350 0.000 0.000 0.194 123 E C 2.264 178.847 176.600 -0.028 0.000 0.994 123 E CA 1.449 57.837 56.400 -0.021 0.000 0.801 123 E CB -0.355 29.331 29.700 -0.024 0.000 0.743 123 E HN 0.727 nan 8.360 nan 0.000 0.453 124 Q N -0.039 119.735 119.800 -0.044 0.000 2.079 124 Q HA -0.158 4.182 4.340 0.000 0.000 0.200 124 Q C 1.824 177.797 176.000 -0.045 0.000 0.974 124 Q CA 0.781 56.551 55.803 -0.055 0.000 0.840 124 Q CB 0.052 28.738 28.738 -0.087 0.000 0.898 124 Q HN 0.203 nan 8.270 nan 0.000 0.430 125 L N 0.493 121.693 121.223 -0.037 0.000 2.042 125 L HA -0.182 4.158 4.340 0.000 0.000 0.210 125 L C 2.367 179.242 176.870 0.008 0.000 1.076 125 L CA 1.944 56.781 54.840 -0.004 0.000 0.749 125 L CB -1.564 40.513 42.059 0.030 0.000 0.893 125 L HN 0.272 nan 8.230 nan 0.000 0.432 126 T N -0.788 113.768 114.554 0.003 0.000 2.737 126 T HA -0.183 4.167 4.350 0.000 0.000 0.269 126 T C 1.966 176.666 174.700 -0.001 0.000 1.040 126 T CA 1.727 63.829 62.100 0.003 0.000 1.142 126 T CB -0.174 68.694 68.868 -0.000 0.000 0.861 126 T HN 0.288 nan 8.240 nan 0.000 0.456 127 S N -0.350 115.345 115.700 -0.009 0.000 2.522 127 S HA 0.273 4.743 4.470 0.000 0.000 0.227 127 S C 1.833 176.428 174.600 -0.008 0.000 0.986 127 S CA 0.718 58.912 58.200 -0.011 0.000 0.929 127 S CB -0.078 63.111 63.200 -0.020 0.000 0.769 127 S HN 0.796 nan 8.310 nan 0.000 0.529 128 G N 0.475 109.273 108.800 -0.003 0.000 2.176 128 G HA2 -0.107 3.853 3.960 0.000 0.000 0.232 128 G HA3 -0.107 3.853 3.960 0.000 0.000 0.232 128 G C 0.157 175.056 174.900 -0.001 0.000 0.986 128 G CA -0.316 44.787 45.100 0.004 0.000 0.643 128 G HN 0.837 nan 8.290 nan 0.000 0.522 129 G N -0.895 107.893 108.800 -0.020 0.000 2.511 129 G HA2 0.894 4.855 3.960 0.000 0.000 0.318 129 G HA3 0.894 4.855 3.960 0.000 0.000 0.318 129 G C -0.477 174.376 174.900 -0.080 0.000 1.210 129 G CA -0.115 44.960 45.100 -0.041 0.000 0.969 129 G HN 1.666 nan 8.290 nan 0.000 0.484 130 A N 0.498 123.244 122.820 -0.123 0.000 2.530 130 A HA 0.682 5.002 4.320 0.000 0.000 0.279 130 A C -0.356 177.057 177.584 -0.283 0.000 1.109 130 A CA -0.451 51.430 52.037 -0.260 0.000 0.763 130 A CB 1.082 19.885 19.000 -0.327 0.000 1.257 130 A HN 0.716 nan 8.150 nan 0.000 0.424 131 S N 1.103 116.638 115.700 -0.274 0.000 2.442 131 S HA 0.558 5.028 4.470 0.000 0.000 0.297 131 S C -0.048 174.386 174.600 -0.276 0.000 1.131 131 S CA -0.494 57.556 58.200 -0.249 0.000 1.092 131 S CB 1.377 64.469 63.200 -0.179 0.000 0.998 131 S HN 0.638 nan 8.310 nan 0.000 0.478 132 V N 4.086 123.828 119.914 -0.286 0.000 2.394 132 V HA 0.462 4.582 4.120 0.000 0.000 0.282 132 V C -0.126 175.952 176.094 -0.027 0.000 1.031 132 V CA -0.642 61.567 62.300 -0.151 0.000 0.881 132 V CB 1.271 33.018 31.823 -0.126 0.000 0.982 132 V HN 0.643 nan 8.190 nan 0.000 0.451 133 V N 3.945 123.915 119.914 0.092 0.000 2.513 133 V HA 0.498 4.618 4.120 0.000 0.000 0.299 133 V C -0.272 175.892 176.094 0.116 0.000 1.035 133 V CA -0.458 61.851 62.300 0.014 0.000 0.889 133 V CB 1.890 33.561 31.823 -0.254 0.000 0.988 133 V HN 1.021 nan 8.190 nan 0.000 0.440 134 c N 6.003 124.611 118.600 0.014 0.000 2.431 134 c HA 0.755 5.325 4.570 0.000 0.000 0.321 134 c C -0.929 173.043 174.090 -0.197 0.000 1.202 134 c CA -0.689 55.609 56.329 -0.051 0.000 1.398 134 c CB 0.092 42.552 42.510 -0.084 0.000 2.047 134 c HN 0.674 nan 8.230 nan 0.000 0.465 135 F N 5.655 125.730 119.950 0.207 0.000 2.421 135 F HA 0.701 5.228 4.527 -0.000 0.000 0.337 135 F C -0.081 175.786 175.800 0.112 0.000 1.105 135 F CA -0.957 57.132 58.000 0.150 0.000 1.049 135 F CB 1.326 40.431 39.000 0.175 0.000 1.139 135 F HN 0.263 nan 8.300 nan 0.000 0.479 136 L N 3.896 125.310 121.223 0.318 0.000 2.366 136 L HA 0.387 4.727 4.340 0.000 0.000 0.266 136 L C -0.648 176.475 176.870 0.422 0.000 1.010 136 L CA -0.187 54.800 54.840 0.245 0.000 0.879 136 L CB 0.856 42.970 42.059 0.093 0.000 1.228 136 L HN 0.542 nan 8.230 nan 0.000 0.439 137 N N 2.639 121.538 118.700 0.332 0.000 2.361 137 N HA 0.407 5.147 4.740 0.000 0.000 0.302 137 N C -0.605 175.036 175.510 0.217 0.000 1.074 137 N CA -0.851 52.346 53.050 0.246 0.000 0.850 137 N CB 1.128 39.694 38.487 0.131 0.000 1.228 137 N HN 0.503 nan 8.380 nan 0.000 0.491 138 N N 1.395 120.137 118.700 0.071 0.000 2.696 138 N HA -0.185 4.555 4.740 0.000 0.000 0.256 138 N C -1.342 174.227 175.510 0.099 0.000 1.031 138 N CA 0.822 53.878 53.050 0.010 0.000 0.730 138 N CB -1.140 37.364 38.487 0.028 0.000 0.894 138 N HN 0.386 nan 8.380 nan 0.000 0.544 139 F N -0.964 119.047 119.950 0.102 0.000 2.541 139 F HA 0.812 5.339 4.527 0.000 0.000 0.331 139 F C -0.409 175.563 175.800 0.286 0.000 1.057 139 F CA -1.310 56.726 58.000 0.060 0.000 0.975 139 F CB 1.141 40.008 39.000 -0.221 0.000 1.246 139 F HN 0.033 nan 8.300 nan 0.000 0.484 140 Y N 2.294 122.855 120.300 0.436 0.000 2.442 140 Y HA 0.528 5.077 4.550 -0.000 0.000 0.330 140 Y C -2.979 173.241 175.900 0.533 0.000 1.100 140 Y CA -2.308 56.067 58.100 0.459 0.000 1.034 140 Y CB 2.500 41.121 38.460 0.268 0.000 1.285 140 Y HN 0.492 nan 8.280 nan 0.000 0.440 141 P HA 0.183 nan 4.420 nan 0.000 0.293 141 P C -0.368 176.851 177.300 -0.135 0.000 1.304 141 P CA -0.257 62.346 63.100 -0.827 0.000 0.767 141 P CB 1.124 32.470 31.700 -0.589 0.000 1.247 142 K N -0.841 119.280 120.400 -0.465 0.000 2.288 142 K HA -0.007 4.314 4.320 0.000 0.000 0.201 142 K C -0.117 176.494 176.600 0.017 0.000 1.048 142 K CA 0.868 56.878 56.287 -0.463 0.000 0.956 142 K CB -0.491 31.291 32.500 -1.198 0.000 0.746 142 K HN 0.286 nan 8.250 nan 0.000 0.461 143 D N 1.856 122.221 120.400 -0.059 0.000 2.371 143 D HA 0.186 4.826 4.640 0.000 0.000 0.256 143 D C -0.349 175.969 176.300 0.030 0.000 1.193 143 D CA 0.369 54.340 54.000 -0.048 0.000 0.881 143 D CB 1.197 41.929 40.800 -0.114 0.000 1.143 143 D HN 0.226 nan 8.370 nan 0.000 0.473 144 I N 1.563 122.154 120.570 0.034 0.000 2.918 144 I HA 0.173 4.343 4.170 0.000 0.000 0.301 144 I C -1.566 174.569 176.117 0.031 0.000 1.312 144 I CA -0.734 60.566 61.300 -0.001 0.000 1.007 144 I CB 2.631 40.492 38.000 -0.232 0.000 1.281 144 I HN 0.207 nan 8.210 nan 0.000 0.440 145 N N 5.559 124.260 118.700 0.002 0.000 2.284 145 N HA 0.508 5.248 4.740 0.000 0.000 0.300 145 N C -2.096 173.411 175.510 -0.005 0.000 1.047 145 N CA -0.330 52.736 53.050 0.026 0.000 0.821 145 N CB 2.674 41.167 38.487 0.010 0.000 1.337 145 N HN 0.405 nan 8.380 nan 0.000 0.482 146 V N 3.118 123.045 119.914 0.023 0.000 2.555 146 V HA 0.511 4.631 4.120 0.000 0.000 0.302 146 V C -0.844 175.239 176.094 -0.019 0.000 1.038 146 V CA -0.596 61.677 62.300 -0.046 0.000 0.887 146 V CB 1.566 33.355 31.823 -0.056 0.000 0.991 146 V HN 0.729 nan 8.190 nan 0.000 0.434 147 K N 5.486 125.825 120.400 -0.102 0.000 2.378 147 K HA 0.468 4.789 4.320 0.000 0.000 0.252 147 K C -1.911 174.615 176.600 -0.124 0.000 0.931 147 K CA -0.646 55.623 56.287 -0.030 0.000 0.794 147 K CB 1.602 34.089 32.500 -0.022 0.000 1.181 147 K HN 0.688 nan 8.250 nan 0.000 0.425 148 W N 3.030 124.329 121.300 -0.001 0.000 2.551 148 W HA 0.440 5.101 4.660 0.001 0.000 0.330 148 W C -0.293 176.211 176.519 -0.025 0.000 1.063 148 W CA -0.503 56.843 57.345 0.001 0.000 1.222 148 W CB 1.602 31.073 29.460 0.019 0.000 1.349 148 W HN 0.272 nan 8.180 nan 0.000 0.536 149 K N 3.729 124.243 120.400 0.191 0.000 2.397 149 K HA 0.584 4.904 4.320 0.000 0.000 0.253 149 K C -1.090 175.498 176.600 -0.021 0.000 0.932 149 K CA -0.834 55.483 56.287 0.050 0.000 0.795 149 K CB 2.146 34.636 32.500 -0.017 0.000 1.159 149 K HN 0.348 nan 8.250 nan 0.000 0.424 150 I N 2.564 123.042 120.570 -0.153 0.000 2.389 150 I HA 0.109 4.279 4.170 0.000 0.000 0.288 150 I C -0.415 175.490 176.117 -0.354 0.000 0.999 150 I CA -0.561 60.490 61.300 -0.414 0.000 1.129 150 I CB 1.606 39.271 38.000 -0.558 0.000 1.288 150 I HN 0.645 nan 8.210 nan 0.000 0.444 151 D N 5.668 125.863 120.400 -0.342 0.000 2.692 151 D HA -0.215 4.425 4.640 0.000 0.000 0.233 151 D C 1.196 177.423 176.300 -0.121 0.000 1.172 151 D CA 1.641 55.532 54.000 -0.182 0.000 0.636 151 D CB -0.729 40.021 40.800 -0.083 0.000 1.028 151 D HN 1.166 nan 8.370 nan 0.000 0.419 152 G N -1.008 107.721 108.800 -0.117 0.000 2.205 152 G HA2 -0.305 3.655 3.960 0.000 0.000 0.261 152 G HA3 -0.305 3.655 3.960 0.000 0.000 0.261 152 G C 0.326 175.189 174.900 -0.061 0.000 0.980 152 G CA 0.681 45.736 45.100 -0.075 0.000 0.632 152 G HN 0.918 nan 8.290 nan 0.000 0.533 153 S N 0.150 115.805 115.700 -0.076 0.000 2.451 153 S HA 0.543 5.013 4.470 0.000 0.000 0.301 153 S C 0.132 174.705 174.600 -0.044 0.000 1.116 153 S CA 0.060 58.227 58.200 -0.056 0.000 1.093 153 S CB 1.421 64.586 63.200 -0.058 0.000 1.017 153 S HN 0.478 nan 8.310 nan 0.000 0.482 154 E N 2.207 122.399 120.200 -0.014 0.000 2.414 154 E HA 0.103 4.453 4.350 0.000 0.000 0.263 154 E C -0.259 176.353 176.600 0.021 0.000 1.000 154 E CA -0.081 56.330 56.400 0.018 0.000 0.914 154 E CB 0.465 30.178 29.700 0.023 0.000 0.948 154 E HN 0.474 nan 8.360 nan 0.000 0.444 155 R N 2.920 123.459 120.500 0.064 0.000 2.513 155 R HA 0.158 4.498 4.340 0.000 0.000 0.301 155 R C -0.226 176.120 176.300 0.077 0.000 0.968 155 R CA -0.067 56.061 56.100 0.046 0.000 0.872 155 R CB 1.081 31.392 30.300 0.020 0.000 1.177 155 R HN 0.638 nan 8.270 nan 0.000 0.444 156 Q N 1.833 121.659 119.800 0.043 0.000 2.391 156 Q HA 0.241 4.581 4.340 0.000 0.000 0.243 156 Q C -0.360 175.651 176.000 0.018 0.000 0.874 156 Q CA 0.045 55.879 55.803 0.051 0.000 0.950 156 Q CB 0.628 29.396 28.738 0.051 0.000 1.103 156 Q HN 0.622 nan 8.270 nan 0.000 0.544 157 N N 0.377 119.076 118.700 -0.002 0.000 2.497 157 N HA 0.245 4.985 4.740 0.000 0.000 0.271 157 N C 0.373 175.853 175.510 -0.050 0.000 1.142 157 N CA 0.490 53.531 53.050 -0.015 0.000 0.965 157 N CB 0.875 39.357 38.487 -0.008 0.000 1.077 157 N HN 0.326 nan 8.380 nan 0.000 0.462 158 G N 0.552 109.320 108.800 -0.054 0.000 2.157 158 G HA2 -0.248 3.712 3.960 0.000 0.000 0.248 158 G HA3 -0.248 3.712 3.960 0.000 0.000 0.248 158 G C -0.100 174.714 174.900 -0.143 0.000 0.979 158 G CA -0.343 44.704 45.100 -0.089 0.000 0.650 158 G HN 0.444 nan 8.290 nan 0.000 0.529 159 V N 1.619 121.463 119.914 -0.117 0.000 2.432 159 V HA 0.646 4.766 4.120 0.000 0.000 0.275 159 V C 0.635 176.700 176.094 -0.049 0.000 1.043 159 V CA -0.321 61.902 62.300 -0.128 0.000 0.925 159 V CB 1.556 33.355 31.823 -0.040 0.000 0.985 159 V HN 0.302 nan 8.190 nan 0.000 0.466 160 L N 5.395 126.579 121.223 -0.064 0.000 2.356 160 L HA 0.610 4.950 4.340 0.000 0.000 0.277 160 L C -0.465 176.354 176.870 -0.085 0.000 0.996 160 L CA -0.530 54.283 54.840 -0.045 0.000 0.822 160 L CB 2.002 44.032 42.059 -0.048 0.000 1.256 160 L HN 0.575 nan 8.230 nan 0.000 0.413 161 N N 1.293 119.900 118.700 -0.155 0.000 2.370 161 N HA 0.539 5.279 4.740 0.000 0.000 0.303 161 N C -1.108 173.977 175.510 -0.708 0.000 1.103 161 N CA -0.400 52.367 53.050 -0.472 0.000 0.848 161 N CB 2.359 40.466 38.487 -0.633 0.000 1.235 161 N HN 0.427 nan 8.380 nan 0.000 0.496 162 S N 0.615 115.829 115.700 -0.810 0.000 2.540 162 S HA 0.686 5.156 4.470 0.000 0.000 0.275 162 S C -1.836 172.486 174.600 -0.465 0.000 1.123 162 S CA -0.717 57.201 58.200 -0.470 0.000 0.907 162 S CB 0.800 63.930 63.200 -0.115 0.000 1.081 162 S HN 0.420 nan 8.310 nan 0.000 0.476 163 W N 2.858 124.237 121.300 0.132 0.000 2.785 163 W HA 0.338 4.998 4.660 -0.000 0.000 0.333 163 W C 0.255 176.853 176.519 0.130 0.000 1.062 163 W CA -0.849 56.590 57.345 0.155 0.000 1.233 163 W CB 1.527 31.078 29.460 0.153 0.000 1.413 163 W HN 0.779 nan 8.180 nan 0.000 0.489 164 T N -1.196 113.553 114.554 0.326 0.000 2.849 164 T HA 0.182 4.532 4.350 0.000 0.000 0.284 164 T C 0.136 174.985 174.700 0.248 0.000 1.004 164 T CA -0.511 61.716 62.100 0.212 0.000 1.021 164 T CB 1.446 70.378 68.868 0.108 0.000 1.013 164 T HN 0.163 nan 8.240 nan 0.000 0.527 165 D N 0.574 121.069 120.400 0.159 0.000 2.371 165 D HA 0.114 4.754 4.640 0.000 0.000 0.242 165 D C 0.382 176.689 176.300 0.011 0.000 1.218 165 D CA -0.242 53.843 54.000 0.142 0.000 0.945 165 D CB 0.407 41.257 40.800 0.083 0.000 1.137 165 D HN 0.701 nan 8.370 nan 0.000 0.464 166 Q N 0.613 120.352 119.800 -0.102 0.000 2.330 166 Q HA -0.017 4.323 4.340 0.000 0.000 0.279 166 Q C -0.699 175.142 176.000 -0.265 0.000 1.024 166 Q CA -0.052 55.449 55.803 -0.502 0.000 0.900 166 Q CB 0.515 28.994 28.738 -0.432 0.000 1.221 166 Q HN 0.277 nan 8.270 nan 0.000 0.396 167 D N 1.326 121.550 120.400 -0.292 0.000 2.425 167 D HA 0.000 4.640 4.640 0.000 0.000 0.247 167 D C 0.228 176.461 176.300 -0.113 0.000 1.147 167 D CA 0.277 54.181 54.000 -0.160 0.000 0.879 167 D CB 0.868 41.578 40.800 -0.150 0.000 1.179 167 D HN 0.514 nan 8.370 nan 0.000 0.456 168 S N 2.579 118.238 115.700 -0.068 0.000 2.515 168 S HA -0.059 4.411 4.470 0.000 0.000 0.231 168 S C 1.368 175.946 174.600 -0.036 0.000 0.987 168 S CA 0.636 58.812 58.200 -0.040 0.000 0.936 168 S CB 0.097 63.285 63.200 -0.021 0.000 0.766 168 S HN 0.479 nan 8.310 nan 0.000 0.528 169 K N 0.770 121.142 120.400 -0.047 0.000 2.240 169 K HA 0.032 4.352 4.320 0.000 0.000 0.202 169 K C 0.943 177.514 176.600 -0.048 0.000 1.053 169 K CA 1.155 57.419 56.287 -0.039 0.000 0.973 169 K CB 0.129 32.608 32.500 -0.034 0.000 0.924 169 K HN 0.286 nan 8.250 nan 0.000 0.477 170 D N -0.934 119.428 120.400 -0.064 0.000 2.469 170 D HA 0.061 4.702 4.640 0.000 0.000 0.215 170 D C -0.227 176.015 176.300 -0.096 0.000 1.154 170 D CA 0.010 53.969 54.000 -0.067 0.000 0.832 170 D CB 0.594 41.363 40.800 -0.050 0.000 1.008 170 D HN -0.086 nan 8.370 nan 0.000 0.506 171 S N -0.802 114.824 115.700 -0.122 0.000 3.476 171 S HA -0.189 4.281 4.470 0.000 0.000 0.309 171 S C 0.656 175.148 174.600 -0.179 0.000 1.222 171 S CA 1.164 59.266 58.200 -0.162 0.000 0.922 171 S CB -2.700 60.407 63.200 -0.155 0.000 1.023 171 S HN 0.852 nan 8.310 nan 0.000 0.591 172 T N -1.520 112.924 114.554 -0.184 0.000 2.884 172 T HA 0.754 5.104 4.350 0.000 0.000 0.277 172 T C -0.281 174.137 174.700 -0.470 0.000 0.976 172 T CA -0.642 61.364 62.100 -0.156 0.000 0.956 172 T CB 0.951 69.776 68.868 -0.072 0.000 1.113 172 T HN 0.175 nan 8.240 nan 0.000 0.554 173 Y N -0.866 119.219 120.300 -0.359 0.000 2.562 173 Y HA 0.673 5.223 4.550 -0.000 0.000 0.343 173 Y C 0.465 175.879 175.900 -0.810 0.000 1.025 173 Y CA -0.817 56.968 58.100 -0.525 0.000 1.082 173 Y CB 2.647 40.742 38.460 -0.607 0.000 1.264 173 Y HN 0.783 nan 8.280 nan 0.000 0.478 174 S N 2.273 117.856 115.700 -0.196 0.000 2.627 174 S HA 0.725 5.195 4.470 0.000 0.000 0.283 174 S C -1.392 173.385 174.600 0.295 0.000 1.127 174 S CA -0.929 57.285 58.200 0.022 0.000 0.863 174 S CB 2.128 65.356 63.200 0.046 0.000 1.121 174 S HN 0.650 nan 8.310 nan 0.000 0.479 175 M N 1.671 121.513 119.600 0.403 0.000 2.421 175 M HA 0.564 5.044 4.480 0.000 0.000 0.287 175 M C -1.615 174.786 176.300 0.169 0.000 1.183 175 M CA -0.309 55.123 55.300 0.220 0.000 0.916 175 M CB 2.118 34.875 32.600 0.261 0.000 1.701 175 M HN 0.628 nan 8.290 nan 0.000 0.470 176 S N 1.693 117.410 115.700 0.028 0.000 2.472 176 S HA 0.693 5.163 4.470 0.000 0.000 0.303 176 S C -1.290 173.263 174.600 -0.079 0.000 1.099 176 S CA -0.416 57.833 58.200 0.081 0.000 1.077 176 S CB 1.661 64.960 63.200 0.165 0.000 1.031 176 S HN 0.686 nan 8.310 nan 0.000 0.487 177 S N 2.872 118.571 115.700 -0.000 0.000 2.605 177 S HA 0.649 5.119 4.470 0.000 0.000 0.308 177 S C -1.110 173.618 174.600 0.214 0.000 1.113 177 S CA -0.444 57.828 58.200 0.120 0.000 1.049 177 S CB 1.031 64.391 63.200 0.267 0.000 1.001 177 S HN 0.732 nan 8.310 nan 0.000 0.480 178 T N 5.593 120.174 114.554 0.045 0.000 2.786 178 T HA 0.392 4.742 4.350 0.000 0.000 0.283 178 T C -0.885 173.630 174.700 -0.307 0.000 0.992 178 T CA -0.531 61.511 62.100 -0.098 0.000 0.954 178 T CB 1.059 69.858 68.868 -0.115 0.000 0.934 178 T HN 0.581 nan 8.240 nan 0.000 0.440 179 L N 5.495 126.338 121.223 -0.633 0.000 2.262 179 L HA 0.496 4.836 4.340 0.000 0.000 0.288 179 L C -0.141 176.467 176.870 -0.436 0.000 1.035 179 L CA -0.385 53.989 54.840 -0.777 0.000 0.820 179 L CB 0.500 41.661 42.059 -1.498 0.000 1.204 179 L HN 0.794 nan 8.230 nan 0.000 0.424 180 T N 3.969 118.353 114.554 -0.282 0.000 2.771 180 T HA 0.704 5.054 4.350 0.000 0.000 0.281 180 T C -0.176 174.447 174.700 -0.129 0.000 0.982 180 T CA -0.673 61.314 62.100 -0.188 0.000 0.978 180 T CB 1.922 70.708 68.868 -0.137 0.000 0.930 180 T HN 0.518 nan 8.240 nan 0.000 0.447 181 L N 1.972 123.136 121.223 -0.099 0.000 2.341 181 L HA 0.650 4.990 4.340 0.000 0.000 0.254 181 L C 0.682 177.549 176.870 -0.005 0.000 1.040 181 L CA -1.382 53.445 54.840 -0.021 0.000 0.837 181 L CB 2.588 44.678 42.059 0.052 0.000 1.425 181 L HN 0.892 nan 8.230 nan 0.000 0.414 182 T N -2.920 111.655 114.554 0.035 0.000 2.899 182 T HA 0.115 4.465 4.350 0.000 0.000 0.295 182 T C 0.893 175.644 174.700 0.085 0.000 1.033 182 T CA -0.479 61.645 62.100 0.040 0.000 1.084 182 T CB 1.425 70.317 68.868 0.041 0.000 0.979 182 T HN 0.747 nan 8.240 nan 0.000 0.532 183 K N 1.190 121.633 120.400 0.072 0.000 2.034 183 K HA -0.266 4.054 4.320 0.000 0.000 0.214 183 K C 1.354 178.045 176.600 0.151 0.000 1.051 183 K CA 2.364 58.725 56.287 0.123 0.000 0.931 183 K CB -0.472 32.075 32.500 0.078 0.000 0.715 183 K HN 0.690 nan 8.250 nan 0.000 0.446 184 D N 0.709 121.166 120.400 0.095 0.000 2.106 184 D HA -0.178 4.462 4.640 0.000 0.000 0.191 184 D C 1.883 178.239 176.300 0.094 0.000 0.997 184 D CA 1.585 55.629 54.000 0.073 0.000 0.834 184 D CB -0.280 40.547 40.800 0.045 0.000 0.956 184 D HN 0.423 nan 8.370 nan 0.000 0.448 185 E N -0.762 119.512 120.200 0.124 0.000 2.058 185 E HA -0.222 4.128 4.350 0.000 0.000 0.194 185 E C 2.027 178.800 176.600 0.288 0.000 0.997 185 E CA 0.853 57.359 56.400 0.177 0.000 0.801 185 E CB -0.231 29.570 29.700 0.168 0.000 0.746 185 E HN 0.359 nan 8.360 nan 0.000 0.450 186 Y N 1.977 122.372 120.300 0.158 0.000 2.224 186 Y HA -0.176 4.373 4.550 -0.000 0.000 0.289 186 Y C 1.817 177.850 175.900 0.222 0.000 1.146 186 Y CA 1.373 59.600 58.100 0.212 0.000 1.182 186 Y CB 0.145 38.648 38.460 0.070 0.000 0.983 186 Y HN -0.045 nan 8.280 nan 0.000 0.524 187 E N 0.256 120.470 120.200 0.024 0.000 2.418 187 E HA -0.101 4.249 4.350 0.000 0.000 0.197 187 E C 1.604 178.147 176.600 -0.096 0.000 1.026 187 E CA 0.651 56.998 56.400 -0.088 0.000 0.862 187 E CB -0.177 29.521 29.700 -0.004 0.000 0.799 187 E HN 0.600 nan 8.360 nan 0.000 0.518 188 R N 0.266 120.712 120.500 -0.091 0.000 2.334 188 R HA 0.123 4.463 4.340 0.000 0.000 0.220 188 R C 0.393 176.387 176.300 -0.509 0.000 0.917 188 R CA 0.247 56.193 56.100 -0.257 0.000 1.073 188 R CB 0.359 30.491 30.300 -0.281 0.000 1.056 188 R HN 0.142 nan 8.270 nan 0.000 0.506 189 H N -1.590 117.440 119.070 -0.067 0.000 2.946 189 H HA 0.162 4.718 4.556 0.000 0.000 0.365 189 H C -0.089 175.150 175.328 -0.149 0.000 1.197 189 H CA -0.702 55.262 56.048 -0.139 0.000 1.131 189 H CB 2.131 31.757 29.762 -0.226 0.000 1.849 189 H HN -0.151 nan 8.280 nan 0.000 0.555 190 N N -0.261 118.396 118.700 -0.073 0.000 2.672 190 N HA -0.064 4.676 4.740 0.000 0.000 0.229 190 N C -0.097 175.331 175.510 -0.137 0.000 1.043 190 N CA 0.301 53.310 53.050 -0.068 0.000 0.932 190 N CB 0.695 39.150 38.487 -0.053 0.000 1.500 190 N HN 0.324 nan 8.380 nan 0.000 0.445 191 S N -0.175 115.357 115.700 -0.281 0.000 2.438 191 S HA 0.416 4.886 4.470 0.000 0.000 0.293 191 S C -1.569 172.718 174.600 -0.522 0.000 1.141 191 S CA -0.496 57.525 58.200 -0.298 0.000 1.080 191 S CB -0.146 62.940 63.200 -0.189 0.000 0.978 191 S HN 0.223 nan 8.310 nan 0.000 0.479 192 Y N 2.502 122.543 120.300 -0.432 0.000 2.376 192 Y HA 0.476 5.026 4.550 0.000 0.000 0.340 192 Y C 0.503 176.291 175.900 -0.187 0.000 0.965 192 Y CA -0.629 57.295 58.100 -0.293 0.000 1.078 192 Y CB 2.469 40.669 38.460 -0.434 0.000 1.193 192 Y HN 0.508 nan 8.280 nan 0.000 0.452 193 T N 2.512 117.124 114.554 0.097 0.000 2.881 193 T HA 0.302 4.652 4.350 0.000 0.000 0.290 193 T C -1.319 173.255 174.700 -0.210 0.000 1.000 193 T CA -0.560 61.522 62.100 -0.031 0.000 0.978 193 T CB 1.125 69.953 68.868 -0.067 0.000 0.997 193 T HN 0.744 nan 8.240 nan 0.000 0.443 194 c N 3.774 122.102 118.600 -0.454 0.000 2.295 194 c HA 0.719 5.289 4.570 0.000 0.000 0.331 194 c C -0.107 173.721 174.090 -0.437 0.000 1.280 194 c CA -0.381 55.441 56.329 -0.846 0.000 1.746 194 c CB -0.468 41.508 42.510 -0.890 0.000 2.328 194 c HN 1.025 nan 8.230 nan 0.000 0.521 195 E N 4.376 124.342 120.200 -0.390 0.000 2.241 195 E HA 0.633 4.983 4.350 0.000 0.000 0.263 195 E C -1.045 175.445 176.600 -0.184 0.000 0.882 195 E CA -0.375 55.894 56.400 -0.218 0.000 0.769 195 E CB 1.629 31.237 29.700 -0.153 0.000 1.185 195 E HN 0.893 nan 8.360 nan 0.000 0.415 196 A N 3.679 126.412 122.820 -0.145 0.000 2.276 196 A HA 0.500 4.820 4.320 0.000 0.000 0.316 196 A C -0.393 177.146 177.584 -0.076 0.000 1.229 196 A CA -0.490 51.471 52.037 -0.126 0.000 0.851 196 A CB 1.331 20.241 19.000 -0.151 0.000 1.165 196 A HN 0.558 nan 8.150 nan 0.000 0.513 197 T N 3.532 118.053 114.554 -0.054 0.000 2.756 197 T HA 0.488 4.838 4.350 0.000 0.000 0.290 197 T C -0.576 174.132 174.700 0.014 0.000 0.985 197 T CA 0.008 62.096 62.100 -0.021 0.000 0.955 197 T CB 0.062 68.914 68.868 -0.026 0.000 0.930 197 T HN 0.712 nan 8.240 nan 0.000 0.451 198 H N 1.855 120.869 119.070 -0.094 0.000 2.961 198 H HA 0.307 4.863 4.556 0.000 0.000 0.371 198 H C 0.698 176.000 175.328 -0.045 0.000 1.190 198 H CA -0.699 55.292 56.048 -0.096 0.000 1.138 198 H CB 1.953 31.635 29.762 -0.133 0.000 1.816 198 H HN 0.557 nan 8.280 nan 0.000 0.551 199 K N 1.117 121.214 120.400 -0.505 0.000 2.218 199 K HA -0.121 4.199 4.320 0.000 0.000 0.205 199 K C 1.155 177.706 176.600 -0.081 0.000 1.046 199 K CA 2.057 58.182 56.287 -0.269 0.000 0.933 199 K CB -0.000 32.298 32.500 -0.336 0.000 0.728 199 K HN 0.641 nan 8.250 nan 0.000 0.454 200 T N -2.285 112.305 114.554 0.059 0.000 3.118 200 T HA 0.021 4.371 4.350 0.000 0.000 0.260 200 T C 0.731 175.492 174.700 0.101 0.000 1.139 200 T CA 0.072 62.265 62.100 0.155 0.000 1.085 200 T CB 0.182 69.231 68.868 0.301 0.000 0.934 200 T HN 0.035 nan 8.240 nan 0.000 0.518 201 S N -0.743 115.000 115.700 0.073 0.000 2.575 201 S HA 0.433 4.903 4.470 0.000 0.000 0.278 201 S C 0.884 175.495 174.600 0.018 0.000 1.139 201 S CA -0.606 57.620 58.200 0.043 0.000 0.954 201 S CB 1.727 64.953 63.200 0.043 0.000 1.054 201 S HN 0.166 nan 8.310 nan 0.000 0.483 202 T N 2.603 117.163 114.554 0.010 0.000 2.746 202 T HA -0.010 4.340 4.350 0.000 0.000 0.267 202 T C 0.940 175.638 174.700 -0.003 0.000 1.039 202 T CA 1.516 63.616 62.100 0.000 0.000 1.142 202 T CB -0.268 68.601 68.868 0.001 0.000 0.866 202 T HN 0.797 nan 8.240 nan 0.000 0.444 203 S N 1.560 117.259 115.700 -0.002 0.000 2.578 203 S HA 0.503 4.973 4.470 0.000 0.000 0.283 203 S C -2.974 171.619 174.600 -0.011 0.000 1.195 203 S CA -1.840 56.355 58.200 -0.008 0.000 1.050 203 S CB 1.204 64.399 63.200 -0.008 0.000 1.012 203 S HN -0.048 nan 8.310 nan 0.000 0.511 204 P HA 0.154 nan 4.420 nan 0.000 0.265 204 P C -0.827 176.452 177.300 -0.035 0.000 1.187 204 P CA 0.111 63.191 63.100 -0.033 0.000 0.766 204 P CB 0.156 31.830 31.700 -0.044 0.000 0.820 205 I N 3.285 123.830 120.570 -0.042 0.000 2.301 205 I HA 0.201 4.371 4.170 0.000 0.000 0.292 205 I C 0.438 176.514 176.117 -0.069 0.000 1.046 205 I CA -0.597 60.677 61.300 -0.044 0.000 1.282 205 I CB 0.685 38.662 38.000 -0.037 0.000 1.409 205 I HN 0.098 nan 8.210 nan 0.000 0.484 206 V N 4.377 124.253 119.914 -0.063 0.000 2.715 206 V HA 0.684 4.804 4.120 0.000 0.000 0.310 206 V C -0.613 175.438 176.094 -0.071 0.000 1.054 206 V CA -0.628 61.621 62.300 -0.084 0.000 0.928 206 V CB 2.022 33.800 31.823 -0.076 0.000 1.007 206 V HN 0.501 nan 8.190 nan 0.000 0.437 207 K N 2.995 123.341 120.400 -0.090 0.000 2.378 207 K HA 0.728 5.048 4.320 0.000 0.000 0.252 207 K C -0.661 175.925 176.600 -0.024 0.000 0.931 207 K CA -0.174 56.080 56.287 -0.054 0.000 0.794 207 K CB 2.141 34.601 32.500 -0.066 0.000 1.181 207 K HN 1.180 nan 8.250 nan 0.000 0.425 208 S N 1.343 117.061 115.700 0.031 0.000 2.595 208 S HA 0.864 5.334 4.470 0.000 0.000 0.281 208 S C -0.742 173.974 174.600 0.195 0.000 1.117 208 S CA -0.861 57.376 58.200 0.061 0.000 0.873 208 S CB 1.332 64.530 63.200 -0.003 0.000 1.108 208 S HN 0.481 nan 8.310 nan 0.000 0.477 209 F N -0.872 119.135 119.950 0.094 0.000 2.645 209 F HA 0.698 5.225 4.527 0.000 0.000 0.310 209 F C -1.382 174.511 175.800 0.155 0.000 1.102 209 F CA -1.068 56.991 58.000 0.098 0.000 0.952 209 F CB 1.109 40.161 39.000 0.087 0.000 1.326 209 F HN 0.490 nan 8.300 nan 0.000 0.456 210 N N 2.610 121.441 118.700 0.217 0.000 2.419 210 N HA 0.318 5.058 4.740 0.000 0.000 0.277 210 N C -0.348 175.351 175.510 0.314 0.000 1.006 210 N CA -0.647 52.482 53.050 0.132 0.000 0.923 210 N CB 2.170 40.707 38.487 0.083 0.000 1.140 210 N HN 0.778 nan 8.380 nan 0.000 0.488 211 R N 0.000 120.657 120.500 0.261 0.000 2.786 211 R HA 0.000 4.340 4.340 0.000 0.000 0.208 211 R CA 0.000 56.273 56.100 0.289 0.000 0.921 211 R CB 0.000 30.328 30.300 0.046 0.000 0.687 211 R HN 0.000 nan 8.270 nan 0.000 0.535