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 2aos_1_A DATA FIRST_RESID 1 DATA SEQUENCE YKLIcYYTSW SQYREGDGSC FPDAIDPFLc THVIYSFANI SNNEIDTWEW DATA SEQUENCE NDVTLYDTLN TLKNRNPKLK TLLSVGGWNF GPERFSKIAS KTQSRRTFIK DATA SEQUENCE SVPPFLRTHG FDGLDLAWLY PGRRDKRHLT ALVKEMKAEF AREAQAGTER DATA SEQUENCE LLLSAAVSAG KIAIDRGYDI AQISRHLDFI SLLTYDFHGA WRQTVGHHSP DATA SEQUENCE LFRGNSDASS XRFSNADYAV SYMLRLGAPA NKLVMGIPTF GRSFTLASSK DATA SEQUENCE TDVGAPISGP GIPGRFTKEK GILAYYEIcD FLHGATTHRF RDQQVPYATK DATA SEQUENCE GNQWVAYDDQ ESVKNKARYL KNRQLAGAMV WALDLDDFRG TFcGQNLTFP DATA SEQUENCE LTSAVKDVLA RV 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 Y HA 0.000 nan 4.550 nan 0.000 0.201 1 Y C 0.000 175.890 175.900 -0.017 0.000 1.272 1 Y CA 0.000 58.094 58.100 -0.009 0.000 1.940 1 Y CB 0.000 38.459 38.460 -0.001 0.000 1.050 2 K N 3.219 123.694 120.400 0.125 0.000 2.130 2 K HA 0.693 5.016 4.320 0.005 0.000 0.268 2 K C -1.143 175.454 176.600 -0.004 0.000 0.983 2 K CA -0.853 55.430 56.287 -0.007 0.000 0.893 2 K CB 1.864 34.221 32.500 -0.239 0.000 1.066 2 K HN 0.574 nan 8.250 nan 0.000 0.450 3 L N 4.859 126.086 121.223 0.007 0.000 2.388 3 L HA 0.379 4.722 4.340 0.005 0.000 0.267 3 L C -1.525 175.347 176.870 0.004 0.000 0.995 3 L CA -0.909 53.937 54.840 0.010 0.000 0.864 3 L CB 0.821 42.895 42.059 0.025 0.000 1.216 3 L HN 0.556 nan 8.230 nan 0.000 0.430 4 I N 4.073 124.629 120.570 -0.022 0.000 2.312 4 I HA 0.258 4.430 4.170 0.005 0.000 0.290 4 I C -0.271 175.890 176.117 0.074 0.000 1.008 4 I CA 0.102 61.392 61.300 -0.016 0.000 1.226 4 I CB 1.102 39.052 38.000 -0.085 0.000 1.371 4 I HN 0.466 nan 8.210 nan 0.000 0.468 5 c N 6.232 124.850 118.600 0.030 0.000 2.322 5 c HA 0.482 5.055 4.570 0.005 0.000 0.324 5 c C -0.201 173.877 174.090 -0.020 0.000 1.284 5 c CA -1.013 55.339 56.329 0.039 0.000 1.606 5 c CB -0.132 42.363 42.510 -0.024 0.000 2.251 5 c HN 0.501 nan 8.230 nan 0.000 0.502 6 Y N 1.444 121.719 120.300 -0.041 0.000 2.308 6 Y HA 0.426 4.979 4.550 0.005 0.000 0.329 6 Y C -0.036 175.656 175.900 -0.347 0.000 1.111 6 Y CA 0.076 58.064 58.100 -0.186 0.000 1.179 6 Y CB 0.654 38.928 38.460 -0.310 0.000 1.201 6 Y HN 0.704 nan 8.280 nan 0.000 0.483 7 Y N 3.132 123.238 120.300 -0.324 0.000 2.331 7 Y HA 0.374 4.926 4.550 0.005 0.000 0.334 7 Y C -0.387 175.096 175.900 -0.696 0.000 0.960 7 Y CA -1.426 56.399 58.100 -0.458 0.000 1.130 7 Y CB 1.058 39.334 38.460 -0.308 0.000 1.164 7 Y HN 0.637 nan 8.280 nan 0.000 0.458 8 T N 1.927 115.499 114.554 -1.636 0.000 2.749 8 T HA 0.171 4.524 4.350 0.005 0.000 0.295 8 T C 1.156 174.682 174.700 -1.956 0.000 0.936 8 T CA -0.197 60.796 62.100 -1.846 0.000 1.060 8 T CB 1.474 69.042 68.868 -2.167 0.000 0.904 8 T HN 0.742 nan 8.240 nan 0.000 0.500 9 S N 1.950 116.813 115.700 -1.395 0.000 2.380 9 S HA -0.130 4.343 4.470 0.005 0.000 0.229 9 S C 1.269 175.533 174.600 -0.561 0.000 1.043 9 S CA 1.946 59.651 58.200 -0.826 0.000 1.038 9 S CB -0.455 62.531 63.200 -0.356 0.000 0.872 9 S HN 1.013 nan 8.310 nan 0.000 0.456 10 W N 1.691 122.775 121.300 -0.360 0.000 3.377 10 W HA 0.318 4.981 4.660 0.004 0.000 0.277 10 W C 1.242 177.641 176.519 -0.200 0.000 1.311 10 W CA 0.367 57.632 57.345 -0.133 0.000 1.703 10 W CB -0.872 28.633 29.460 0.076 0.000 1.095 10 W HN 0.225 nan 8.180 nan 0.000 0.715 11 S N 0.290 115.542 115.700 -0.748 0.000 2.605 11 S HA -0.090 4.383 4.470 0.005 0.000 0.217 11 S C 1.606 175.931 174.600 -0.458 0.000 0.958 11 S CA 0.400 58.279 58.200 -0.535 0.000 0.919 11 S CB -0.593 62.186 63.200 -0.701 0.000 0.780 11 S HN 0.691 nan 8.310 nan 0.000 0.507 12 Q N 0.214 119.615 119.800 -0.666 0.000 2.269 12 Q HA 0.008 4.351 4.340 0.005 0.000 0.201 12 Q C 0.465 176.211 176.000 -0.424 0.000 0.946 12 Q CA 0.742 56.002 55.803 -0.904 0.000 0.877 12 Q CB -0.756 27.166 28.738 -1.360 0.000 0.963 12 Q HN 0.701 nan 8.270 nan 0.000 0.472 13 Y N 1.325 121.635 120.300 0.017 0.000 2.537 13 Y HA 0.314 4.866 4.550 0.004 0.000 0.303 13 Y C 0.147 176.139 175.900 0.153 0.000 1.176 13 Y CA -0.480 57.706 58.100 0.143 0.000 1.273 13 Y CB 0.120 38.696 38.460 0.193 0.000 1.110 13 Y HN -0.070 nan 8.280 nan 0.000 0.518 14 R N 2.389 123.016 120.500 0.211 0.000 2.308 14 R HA 0.119 4.462 4.340 0.005 0.000 0.305 14 R C 0.442 176.900 176.300 0.263 0.000 1.053 14 R CA -0.407 55.836 56.100 0.238 0.000 0.957 14 R CB 0.866 31.282 30.300 0.193 0.000 1.022 14 R HN 0.488 nan 8.270 nan 0.000 0.461 15 E N 2.021 122.400 120.200 0.299 0.000 2.404 15 E HA 0.252 4.605 4.350 0.005 0.000 0.261 15 E C 0.543 177.357 176.600 0.357 0.000 1.074 15 E CA -0.045 56.531 56.400 0.294 0.000 0.917 15 E CB 0.568 30.418 29.700 0.250 0.000 0.965 15 E HN 0.707 nan 8.360 nan 0.000 0.433 16 G N 2.972 111.942 108.800 0.283 0.000 2.574 16 G HA2 -0.375 3.588 3.960 0.005 0.000 0.282 16 G HA3 -0.375 3.588 3.960 0.005 0.000 0.282 16 G C 0.403 175.395 174.900 0.154 0.000 1.257 16 G CA 0.272 45.532 45.100 0.267 0.000 0.956 16 G HN 0.795 nan 8.290 nan 0.000 0.560 17 D N 1.087 121.509 120.400 0.037 0.000 2.311 17 D HA -0.085 4.558 4.640 0.005 0.000 0.212 17 D C 2.423 178.566 176.300 -0.262 0.000 0.972 17 D CA 1.671 55.577 54.000 -0.157 0.000 0.887 17 D CB -0.744 39.925 40.800 -0.218 0.000 0.915 17 D HN 0.687 nan 8.370 nan 0.000 0.497 18 G N 0.606 109.197 108.800 -0.349 0.000 2.432 18 G HA2 -0.197 3.766 3.960 0.005 0.000 0.219 18 G HA3 -0.197 3.766 3.960 0.005 0.000 0.219 18 G C 0.919 175.904 174.900 0.142 0.000 1.135 18 G CA 0.283 45.292 45.100 -0.151 0.000 0.767 18 G HN 0.253 nan 8.290 nan 0.000 0.550 19 S N -0.804 114.996 115.700 0.166 0.000 2.552 19 S HA 0.251 4.724 4.470 0.005 0.000 0.289 19 S C -0.247 174.482 174.600 0.215 0.000 1.304 19 S CA -0.198 58.105 58.200 0.172 0.000 1.063 19 S CB 0.121 63.475 63.200 0.258 0.000 0.848 19 S HN 0.450 nan 8.310 nan 0.000 0.499 20 C N 6.483 125.754 119.300 -0.049 0.000 2.608 20 C HA 0.805 5.268 4.460 0.005 0.000 0.325 20 C C -1.441 173.437 174.990 -0.187 0.000 1.147 20 C CA -0.793 58.131 59.018 -0.158 0.000 1.359 20 C CB -0.087 27.150 27.740 -0.838 0.000 1.912 20 C HN 0.857 nan 8.230 nan 0.000 0.466 21 F N 4.247 124.152 119.950 -0.074 0.000 2.611 21 F HA 0.530 5.060 4.527 0.005 0.000 0.324 21 F C -1.565 174.057 175.800 -0.297 0.000 1.061 21 F CA -1.944 55.992 58.000 -0.106 0.000 0.954 21 F CB 1.310 40.267 39.000 -0.072 0.000 1.301 21 F HN 0.324 nan 8.300 nan 0.000 0.482 22 P HA -0.198 nan 4.420 nan 0.000 0.218 22 P C 0.956 178.152 177.300 -0.173 0.000 1.146 22 P CA 1.571 64.402 63.100 -0.448 0.000 0.820 22 P CB 0.227 31.760 31.700 -0.278 0.000 0.778 23 D N -0.484 119.894 120.400 -0.037 0.000 2.157 23 D HA -0.207 4.436 4.640 0.005 0.000 0.191 23 D C 1.749 178.073 176.300 0.040 0.000 1.004 23 D CA 1.761 55.763 54.000 0.003 0.000 0.854 23 D CB -0.737 40.080 40.800 0.029 0.000 0.936 23 D HN 0.064 nan 8.370 nan 0.000 0.446 24 A N -0.503 122.375 122.820 0.097 0.000 2.239 24 A HA 0.104 4.427 4.320 0.005 0.000 0.209 24 A C 0.862 178.618 177.584 0.286 0.000 1.171 24 A CA -0.019 52.136 52.037 0.197 0.000 0.768 24 A CB -0.429 18.773 19.000 0.336 0.000 0.790 24 A HN 0.260 nan 8.150 nan 0.000 0.478 25 I N 1.127 121.788 120.570 0.151 0.000 2.352 25 I HA 0.053 4.226 4.170 0.005 0.000 0.290 25 I C -0.173 175.968 176.117 0.039 0.000 1.036 25 I CA -0.543 60.826 61.300 0.114 0.000 1.336 25 I CB 0.925 38.874 38.000 -0.085 0.000 1.407 25 I HN 0.125 nan 8.210 nan 0.000 0.497 26 D N 10.249 130.677 120.400 0.046 0.000 2.349 26 D HA 0.044 4.687 4.640 0.005 0.000 0.266 26 D C -1.278 174.963 176.300 -0.097 0.000 1.293 26 D CA -1.844 52.174 54.000 0.031 0.000 0.926 26 D CB 0.919 41.769 40.800 0.083 0.000 1.090 26 D HN 0.284 nan 8.370 nan 0.000 0.502 27 P HA -0.113 nan 4.420 nan 0.000 0.231 27 P C 0.539 177.503 177.300 -0.560 0.000 1.158 27 P CA 0.651 63.531 63.100 -0.366 0.000 0.763 27 P CB -0.021 31.407 31.700 -0.453 0.000 0.805 28 F N -1.526 118.388 119.950 -0.060 0.000 2.721 28 F HA 0.142 4.671 4.527 0.005 0.000 0.301 28 F C 2.125 177.890 175.800 -0.059 0.000 1.096 28 F CA -0.228 57.742 58.000 -0.050 0.000 1.308 28 F CB -0.583 38.400 39.000 -0.029 0.000 1.086 28 F HN -0.199 nan 8.300 nan 0.000 0.587 29 L N -0.217 121.008 121.223 0.004 0.000 1.948 29 L HA -0.092 4.251 4.340 0.005 0.000 0.212 29 L C 0.995 177.832 176.870 -0.055 0.000 1.074 29 L CA 1.537 56.345 54.840 -0.055 0.000 0.753 29 L CB -0.376 41.554 42.059 -0.214 0.000 0.888 29 L HN 0.054 nan 8.230 nan 0.000 0.432 30 c N -1.512 117.028 118.600 -0.100 0.000 2.345 30 c HA 0.476 5.048 4.570 0.005 0.000 0.370 30 c C 1.939 176.005 174.090 -0.040 0.000 1.209 30 c CA 0.073 56.366 56.329 -0.059 0.000 2.133 30 c CB 1.159 43.623 42.510 -0.076 0.000 2.293 30 c HN 0.652 nan 8.230 nan 0.000 0.544 31 T N -2.547 112.022 114.554 0.026 0.000 3.015 31 T HA 0.158 4.511 4.350 0.005 0.000 0.250 31 T C -0.026 174.599 174.700 -0.124 0.000 1.057 31 T CA 0.717 62.826 62.100 0.014 0.000 1.066 31 T CB -0.170 68.795 68.868 0.162 0.000 0.959 31 T HN 0.770 nan 8.240 nan 0.000 0.488 32 H N -0.004 119.016 119.070 -0.083 0.000 2.877 32 H HA 0.684 5.243 4.556 0.005 0.000 0.347 32 H C -1.429 173.858 175.328 -0.068 0.000 1.042 32 H CA -0.765 55.245 56.048 -0.064 0.000 1.276 32 H CB 1.987 31.706 29.762 -0.071 0.000 1.681 32 H HN 0.040 nan 8.280 nan 0.000 0.521 33 V N 4.827 124.761 119.914 0.033 0.000 2.417 33 V HA 0.361 4.484 4.120 0.005 0.000 0.291 33 V C 0.090 176.205 176.094 0.034 0.000 1.024 33 V CA -0.568 61.731 62.300 -0.001 0.000 0.861 33 V CB 1.466 33.270 31.823 -0.032 0.000 0.985 33 V HN 0.661 nan 8.190 nan 0.000 0.436 34 I N 4.732 125.258 120.570 -0.072 0.000 2.330 34 I HA 0.313 4.486 4.170 0.005 0.000 0.289 34 I C -0.766 175.356 176.117 0.009 0.000 1.001 34 I CA -0.700 60.535 61.300 -0.108 0.000 1.193 34 I CB 1.235 38.901 38.000 -0.557 0.000 1.345 34 I HN 0.604 nan 8.210 nan 0.000 0.461 35 Y N 6.303 126.636 120.300 0.054 0.000 2.480 35 Y HA 0.131 4.684 4.550 0.005 0.000 0.341 35 Y C 0.609 176.493 175.900 -0.027 0.000 1.031 35 Y CA 0.398 58.571 58.100 0.122 0.000 1.295 35 Y CB 0.836 39.473 38.460 0.294 0.000 1.162 35 Y HN 0.477 nan 8.280 nan 0.000 0.523 36 S N 6.773 122.176 115.700 -0.495 0.000 2.452 36 S HA 0.466 4.938 4.470 0.005 0.000 0.284 36 S C -1.471 172.756 174.600 -0.621 0.000 1.171 36 S CA -0.352 57.437 58.200 -0.684 0.000 1.064 36 S CB -0.462 62.169 63.200 -0.949 0.000 0.967 36 S HN 0.551 nan 8.310 nan 0.000 0.484 37 F N 0.484 120.507 119.950 0.122 0.000 2.168 37 F HA -0.145 4.385 4.527 0.004 0.000 0.451 37 F C 0.537 176.450 175.800 0.187 0.000 1.209 37 F CA -0.045 57.999 58.000 0.074 0.000 1.469 37 F CB -2.144 36.785 39.000 -0.119 0.000 2.294 37 F HN 0.628 nan 8.300 nan 0.000 0.741 38 A N 1.616 124.746 122.820 0.516 0.000 2.296 38 A HA 0.683 5.006 4.320 0.005 0.000 0.264 38 A C 0.438 178.364 177.584 0.569 0.000 1.097 38 A CA 0.324 52.673 52.037 0.521 0.000 0.811 38 A CB 0.778 19.974 19.000 0.327 0.000 1.072 38 A HN 0.789 nan 8.150 nan 0.000 0.495 39 N N -1.327 117.677 118.700 0.508 0.000 2.815 39 N HA 0.704 5.447 4.740 0.005 0.000 0.315 39 N C -1.187 174.434 175.510 0.185 0.000 1.320 39 N CA -0.548 52.754 53.050 0.420 0.000 0.846 39 N CB 0.985 39.651 38.487 0.298 0.000 1.344 39 N HN 0.493 nan 8.380 nan 0.000 0.593 40 I N 0.547 121.221 120.570 0.173 0.000 2.534 40 I HA 0.360 4.533 4.170 0.005 0.000 0.288 40 I C -1.134 174.988 176.117 0.008 0.000 1.077 40 I CA -0.679 60.663 61.300 0.071 0.000 1.051 40 I CB 1.974 39.973 38.000 -0.002 0.000 1.234 40 I HN 0.640 nan 8.210 nan 0.000 0.425 41 S N 3.088 118.784 115.700 -0.006 0.000 2.572 41 S HA 0.474 4.947 4.470 0.005 0.000 0.274 41 S C -0.368 174.223 174.600 -0.016 0.000 1.150 41 S CA -0.828 57.353 58.200 -0.033 0.000 0.944 41 S CB 1.550 64.729 63.200 -0.034 0.000 1.071 41 S HN 0.838 nan 8.310 nan 0.000 0.479 42 N N 2.145 120.828 118.700 -0.028 0.000 2.758 42 N HA -0.171 4.572 4.740 0.005 0.000 0.248 42 N C -0.462 175.049 175.510 0.003 0.000 1.076 42 N CA 0.367 53.408 53.050 -0.015 0.000 0.696 42 N CB -1.089 37.396 38.487 -0.002 0.000 0.979 42 N HN 0.809 nan 8.380 nan 0.000 0.550 43 N N -0.957 117.740 118.700 -0.006 0.000 2.661 43 N HA -0.209 4.534 4.740 0.005 0.000 0.249 43 N C -0.560 175.032 175.510 0.138 0.000 1.142 43 N CA 1.650 54.719 53.050 0.032 0.000 0.727 43 N CB -0.653 37.847 38.487 0.021 0.000 1.099 43 N HN 0.717 nan 8.380 nan 0.000 0.558 44 E N -0.403 119.857 120.200 0.100 0.000 2.227 44 E HA 0.484 4.837 4.350 0.005 0.000 0.268 44 E C 0.065 176.699 176.600 0.056 0.000 0.907 44 E CA -0.962 55.486 56.400 0.081 0.000 0.786 44 E CB 2.030 31.741 29.700 0.018 0.000 1.191 44 E HN 0.211 nan 8.360 nan 0.000 0.411 45 I N 2.105 122.645 120.570 -0.051 0.000 2.813 45 I HA 0.045 4.218 4.170 0.005 0.000 0.287 45 I C -0.384 175.493 176.117 -0.400 0.000 1.196 45 I CA 1.090 62.287 61.300 -0.172 0.000 1.421 45 I CB 0.451 38.244 38.000 -0.346 0.000 1.365 45 I HN 0.557 nan 8.210 nan 0.000 0.591 46 D N 3.144 123.328 120.400 -0.361 0.000 2.671 46 D HA 0.312 4.955 4.640 0.005 0.000 0.273 46 D C -0.650 175.656 176.300 0.010 0.000 1.264 46 D CA 0.055 53.895 54.000 -0.268 0.000 0.788 46 D CB 1.222 41.995 40.800 -0.045 0.000 1.324 46 D HN 0.671 nan 8.370 nan 0.000 0.424 47 T N -1.739 112.955 114.554 0.233 0.000 2.773 47 T HA 0.166 4.519 4.350 0.005 0.000 0.337 47 T C 0.233 175.186 174.700 0.422 0.000 1.086 47 T CA 0.102 62.442 62.100 0.401 0.000 0.998 47 T CB 0.757 69.818 68.868 0.321 0.000 1.281 47 T HN 0.593 nan 8.240 nan 0.000 0.525 48 W N -0.506 120.932 121.300 0.230 0.000 5.371 48 W HA 0.272 4.934 4.660 0.004 0.000 0.169 48 W C -0.548 176.119 176.519 0.247 0.000 1.184 48 W CA 0.012 57.503 57.345 0.243 0.000 1.946 48 W CB 0.039 29.682 29.460 0.305 0.000 0.602 48 W HN 0.523 nan 8.180 nan 0.000 1.086 49 E N 2.411 122.994 120.200 0.638 0.000 2.301 49 E HA 0.053 4.406 4.350 0.005 0.000 0.275 49 E C 1.444 178.212 176.600 0.281 0.000 1.030 49 E CA -0.059 56.630 56.400 0.481 0.000 0.852 49 E CB 0.212 30.078 29.700 0.277 0.000 1.060 49 E HN 0.225 nan 8.360 nan 0.000 0.401 50 W N 4.268 125.712 121.300 0.241 0.000 2.298 50 W HA -0.254 4.408 4.660 0.004 0.000 0.328 50 W C 0.873 177.463 176.519 0.119 0.000 1.259 50 W CA 1.364 58.806 57.345 0.161 0.000 1.251 50 W CB -1.450 28.102 29.460 0.154 0.000 1.161 50 W HN 0.436 nan 8.180 nan 0.000 0.466 51 N N 1.512 119.894 118.700 -0.531 0.000 2.535 51 N HA -0.127 4.615 4.740 0.005 0.000 0.203 51 N C 0.653 175.939 175.510 -0.374 0.000 1.301 51 N CA 0.959 53.701 53.050 -0.512 0.000 0.859 51 N CB -0.866 37.003 38.487 -1.031 0.000 1.055 51 N HN 0.132 nan 8.380 nan 0.000 0.457 52 D N 0.934 121.143 120.400 -0.317 0.000 2.116 52 D HA -0.149 4.493 4.640 0.005 0.000 0.193 52 D C 2.116 177.865 176.300 -0.919 0.000 0.998 52 D CA 1.582 55.251 54.000 -0.550 0.000 0.836 52 D CB -0.012 40.495 40.800 -0.490 0.000 0.951 52 D HN 0.326 nan 8.370 nan 0.000 0.449 53 V N -1.313 118.244 119.914 -0.595 0.000 2.568 53 V HA -0.198 3.925 4.120 0.005 0.000 0.253 53 V C 2.157 178.126 176.094 -0.209 0.000 1.072 53 V CA 1.928 63.982 62.300 -0.409 0.000 1.084 53 V CB -1.161 30.600 31.823 -0.104 0.000 0.676 53 V HN 0.022 nan 8.190 nan 0.000 0.469 54 T N 1.347 115.789 114.554 -0.187 0.000 2.668 54 T HA 0.059 4.412 4.350 0.005 0.000 0.258 54 T C 1.904 176.547 174.700 -0.094 0.000 1.051 54 T CA 1.987 64.025 62.100 -0.103 0.000 1.155 54 T CB -0.397 68.417 68.868 -0.089 0.000 0.864 54 T HN 0.428 nan 8.240 nan 0.000 0.413 55 L N -0.043 121.112 121.223 -0.113 0.000 2.081 55 L HA -0.166 4.176 4.340 0.005 0.000 0.212 55 L C 2.560 179.406 176.870 -0.040 0.000 1.080 55 L CA 1.470 56.303 54.840 -0.012 0.000 0.754 55 L CB -0.818 41.300 42.059 0.098 0.000 0.893 55 L HN 0.271 nan 8.230 nan 0.000 0.433 56 Y N 0.629 120.761 120.300 -0.280 0.000 2.070 56 Y HA -0.319 4.234 4.550 0.005 0.000 0.280 56 Y C 2.572 178.289 175.900 -0.304 0.000 1.148 56 Y CA 1.515 59.386 58.100 -0.382 0.000 1.125 56 Y CB -1.038 37.204 38.460 -0.364 0.000 0.975 56 Y HN 0.306 nan 8.280 nan 0.000 0.492 57 D N -0.928 119.461 120.400 -0.018 0.000 2.133 57 D HA -0.165 4.478 4.640 0.005 0.000 0.195 57 D C 1.927 178.174 176.300 -0.088 0.000 0.997 57 D CA 2.154 56.115 54.000 -0.064 0.000 0.840 57 D CB -0.117 40.668 40.800 -0.025 0.000 0.947 57 D HN 0.267 nan 8.370 nan 0.000 0.452 58 T N 0.075 114.589 114.554 -0.067 0.000 2.674 58 T HA -0.158 4.195 4.350 0.005 0.000 0.265 58 T C 1.827 176.470 174.700 -0.096 0.000 1.039 58 T CA 1.292 63.353 62.100 -0.066 0.000 1.150 58 T CB -0.567 68.282 68.868 -0.033 0.000 0.864 58 T HN 0.168 nan 8.240 nan 0.000 0.427 59 L N 1.801 122.964 121.223 -0.100 0.000 2.013 59 L HA -0.102 4.241 4.340 0.005 0.000 0.212 59 L C 1.667 178.436 176.870 -0.169 0.000 1.073 59 L CA 1.907 56.671 54.840 -0.126 0.000 0.753 59 L CB -0.915 41.112 42.059 -0.054 0.000 0.890 59 L HN 0.247 nan 8.230 nan 0.000 0.432 60 N N -1.585 116.982 118.700 -0.222 0.000 2.571 60 N HA -0.112 4.631 4.740 0.005 0.000 0.189 60 N C 1.274 176.673 175.510 -0.185 0.000 1.154 60 N CA 0.858 53.753 53.050 -0.259 0.000 0.907 60 N CB -0.037 38.229 38.487 -0.367 0.000 0.977 60 N HN 0.659 nan 8.380 nan 0.000 0.449 61 T N -1.703 112.762 114.554 -0.147 0.000 3.014 61 T HA 0.076 4.429 4.350 0.005 0.000 0.263 61 T C 1.772 176.397 174.700 -0.124 0.000 1.078 61 T CA 0.172 62.200 62.100 -0.119 0.000 1.135 61 T CB -0.233 68.580 68.868 -0.092 0.000 0.895 61 T HN 0.098 nan 8.240 nan 0.000 0.480 62 L N 0.507 121.645 121.223 -0.142 0.000 2.129 62 L HA -0.077 4.266 4.340 0.005 0.000 0.212 62 L C 2.646 179.401 176.870 -0.193 0.000 1.087 62 L CA 1.436 56.177 54.840 -0.165 0.000 0.757 62 L CB -0.626 41.325 42.059 -0.181 0.000 0.896 62 L HN 0.259 nan 8.230 nan 0.000 0.434 63 K N -0.108 120.184 120.400 -0.181 0.000 2.585 63 K HA -0.120 4.202 4.320 0.005 0.000 0.194 63 K C 1.516 178.033 176.600 -0.138 0.000 1.037 63 K CA 0.424 56.606 56.287 -0.175 0.000 0.964 63 K CB -0.116 32.287 32.500 -0.163 0.000 0.787 63 K HN 0.263 nan 8.250 nan 0.000 0.488 64 N N 0.428 119.055 118.700 -0.121 0.000 2.376 64 N HA -0.015 4.727 4.740 0.005 0.000 0.177 64 N C 1.240 176.715 175.510 -0.057 0.000 1.024 64 N CA 0.762 53.763 53.050 -0.081 0.000 0.893 64 N CB 0.314 38.761 38.487 -0.068 0.000 0.980 64 N HN 0.203 nan 8.380 nan 0.000 0.439 65 R N -0.395 120.056 120.500 -0.082 0.000 2.128 65 R HA 0.136 4.478 4.340 0.005 0.000 0.211 65 R C 0.073 176.361 176.300 -0.021 0.000 1.067 65 R CA 0.226 56.316 56.100 -0.017 0.000 1.010 65 R CB -0.179 30.112 30.300 -0.016 0.000 0.922 65 R HN 0.014 nan 8.270 nan 0.000 0.457 66 N N 2.114 120.639 118.700 -0.292 0.000 2.511 66 N HA 0.136 4.879 4.740 0.005 0.000 0.249 66 N C -2.027 173.382 175.510 -0.168 0.000 0.971 66 N CA -2.402 50.436 53.050 -0.353 0.000 0.938 66 N CB 1.673 39.622 38.487 -0.897 0.000 1.131 66 N HN -0.143 nan 8.380 nan 0.000 0.505 67 P HA -0.006 nan 4.420 nan 0.000 0.231 67 P C 0.238 177.497 177.300 -0.068 0.000 1.168 67 P CA 0.731 63.797 63.100 -0.057 0.000 0.779 67 P CB 0.528 32.217 31.700 -0.018 0.000 0.844 68 K N -0.563 119.799 120.400 -0.062 0.000 2.404 68 K HA 0.145 4.468 4.320 0.005 0.000 0.194 68 K C 0.944 177.462 176.600 -0.136 0.000 1.023 68 K CA -0.292 55.952 56.287 -0.071 0.000 1.094 68 K CB 0.099 32.583 32.500 -0.026 0.000 0.841 68 K HN 0.217 nan 8.250 nan 0.000 0.523 69 L N 2.520 123.638 121.223 -0.176 0.000 2.410 69 L HA 0.061 4.404 4.340 0.005 0.000 0.273 69 L C -0.229 176.509 176.870 -0.220 0.000 1.152 69 L CA 0.718 55.424 54.840 -0.222 0.000 0.855 69 L CB 0.449 42.357 42.059 -0.251 0.000 1.129 69 L HN -0.034 nan 8.230 nan 0.000 0.463 70 K N 3.244 123.469 120.400 -0.292 0.000 2.270 70 K HA 0.484 4.807 4.320 0.005 0.000 0.255 70 K C -0.339 176.178 176.600 -0.139 0.000 0.936 70 K CA -0.494 55.645 56.287 -0.247 0.000 0.809 70 K CB 2.210 34.475 32.500 -0.393 0.000 1.131 70 K HN 0.698 nan 8.250 nan 0.000 0.427 71 T N -0.091 114.451 114.554 -0.020 0.000 2.887 71 T HA 0.768 5.121 4.350 0.005 0.000 0.288 71 T C -0.331 174.544 174.700 0.293 0.000 1.021 71 T CA -0.834 61.332 62.100 0.109 0.000 1.000 71 T CB 1.169 70.061 68.868 0.040 0.000 1.034 71 T HN 0.226 nan 8.240 nan 0.000 0.467 72 L N 1.333 122.750 121.223 0.324 0.000 2.359 72 L HA 0.784 5.127 4.340 0.005 0.000 0.256 72 L C -1.172 175.699 176.870 0.001 0.000 1.026 72 L CA -1.021 53.947 54.840 0.213 0.000 0.828 72 L CB 2.053 44.213 42.059 0.168 0.000 1.406 72 L HN 0.710 nan 8.230 nan 0.000 0.413 73 L N 0.059 121.099 121.223 -0.305 0.000 2.346 73 L HA 0.736 5.079 4.340 0.005 0.000 0.276 73 L C -0.300 176.543 176.870 -0.045 0.000 1.006 73 L CA 0.151 54.754 54.840 -0.394 0.000 0.817 73 L CB 1.946 43.462 42.059 -0.904 0.000 1.272 73 L HN 0.568 nan 8.230 nan 0.000 0.421 74 S N 2.977 118.748 115.700 0.118 0.000 2.578 74 S HA 0.812 5.285 4.470 0.005 0.000 0.283 74 S C -0.875 173.938 174.600 0.355 0.000 1.195 74 S CA -0.572 57.797 58.200 0.282 0.000 1.050 74 S CB 1.002 64.468 63.200 0.444 0.000 1.012 74 S HN 0.460 nan 8.310 nan 0.000 0.511 75 V N 3.735 123.832 119.914 0.304 0.000 2.459 75 V HA 0.862 4.985 4.120 0.005 0.000 0.295 75 V C 1.135 177.253 176.094 0.039 0.000 1.029 75 V CA 0.181 62.589 62.300 0.180 0.000 0.874 75 V CB 0.227 32.166 31.823 0.193 0.000 0.985 75 V HN 1.304 nan 8.190 nan 0.000 0.438 76 G N 2.910 111.505 108.800 -0.342 0.000 2.848 76 G HA2 0.396 4.359 3.960 0.005 0.000 0.246 76 G HA3 0.396 4.359 3.960 0.005 0.000 0.246 76 G C 0.626 175.052 174.900 -0.789 0.000 1.374 76 G CA 0.112 44.825 45.100 -0.646 0.000 0.982 76 G HN 2.662 nan 8.290 nan 0.000 0.563 77 G N -2.703 105.467 108.800 -1.049 0.000 2.582 77 G HA2 0.009 3.972 3.960 0.005 0.000 0.222 77 G HA3 0.009 3.972 3.960 0.005 0.000 0.222 77 G C 0.714 175.106 174.900 -0.848 0.000 1.311 77 G CA 0.643 44.589 45.100 -1.924 0.000 0.915 77 G HN 1.372 nan 8.290 nan 0.000 0.528 78 W N 0.311 121.350 121.300 -0.436 0.000 2.418 78 W HA 0.037 4.701 4.660 0.006 0.000 0.292 78 W C 1.720 178.197 176.519 -0.070 0.000 1.213 78 W CA 1.382 58.616 57.345 -0.185 0.000 1.283 78 W CB -0.413 28.965 29.460 -0.137 0.000 1.119 78 W HN 0.403 nan 8.180 nan 0.000 0.542 79 N N -0.007 118.801 118.700 0.180 0.000 2.575 79 N HA 0.049 4.791 4.740 0.005 0.000 0.275 79 N C -1.236 174.468 175.510 0.323 0.000 1.202 79 N CA 0.146 53.329 53.050 0.223 0.000 0.945 79 N CB -0.873 37.762 38.487 0.246 0.000 1.247 79 N HN -0.137 nan 8.380 nan 0.000 0.510 80 F N 0.327 120.326 119.950 0.082 0.000 2.676 80 F HA 0.438 4.968 4.527 0.004 0.000 0.371 80 F C 0.663 176.475 175.800 0.019 0.000 1.141 80 F CA -1.105 56.928 58.000 0.056 0.000 1.133 80 F CB 0.616 39.641 39.000 0.041 0.000 1.376 80 F HN 0.043 nan 8.300 nan 0.000 0.491 81 G N 6.809 115.511 108.800 -0.163 0.000 2.138 81 G HA2 0.038 4.000 3.960 0.005 0.000 0.244 81 G HA3 0.038 4.000 3.960 0.005 0.000 0.244 81 G C -1.563 173.363 174.900 0.043 0.000 1.166 81 G CA -0.710 44.350 45.100 -0.066 0.000 0.902 81 G HN 0.542 nan 8.290 nan 0.000 0.460 82 P HA -0.096 nan 4.420 nan 0.000 0.222 82 P C 0.947 178.397 177.300 0.249 0.000 1.147 82 P CA 1.036 64.353 63.100 0.361 0.000 0.790 82 P CB 0.443 32.432 31.700 0.483 0.000 0.780 83 E N 0.916 121.188 120.200 0.120 0.000 2.051 83 E HA -0.153 4.200 4.350 0.005 0.000 0.192 83 E C 2.244 178.824 176.600 -0.035 0.000 0.991 83 E CA 1.145 57.581 56.400 0.061 0.000 0.799 83 E CB -1.007 28.698 29.700 0.008 0.000 0.748 83 E HN 0.256 nan 8.360 nan 0.000 0.449 84 R N -0.491 119.923 120.500 -0.145 0.000 2.105 84 R HA -0.122 4.221 4.340 0.005 0.000 0.239 84 R C 2.124 178.278 176.300 -0.243 0.000 1.135 84 R CA 1.323 57.256 56.100 -0.278 0.000 0.967 84 R CB -0.443 29.502 30.300 -0.592 0.000 0.861 84 R HN 0.145 nan 8.270 nan 0.000 0.442 85 F N 0.701 120.496 119.950 -0.259 0.000 2.146 85 F HA -0.182 4.348 4.527 0.004 0.000 0.298 85 F C 2.726 178.074 175.800 -0.752 0.000 1.096 85 F CA 1.410 59.052 58.000 -0.596 0.000 1.275 85 F CB -0.611 37.640 39.000 -1.247 0.000 1.008 85 F HN -0.084 nan 8.300 nan 0.000 0.480 86 S N -0.200 115.379 115.700 -0.202 0.000 2.359 86 S HA -0.305 4.168 4.470 0.005 0.000 0.223 86 S C 2.283 176.861 174.600 -0.037 0.000 1.039 86 S CA 1.853 60.084 58.200 0.053 0.000 1.042 86 S CB -0.455 62.897 63.200 0.254 0.000 0.915 86 S HN 0.373 nan 8.310 nan 0.000 0.439 87 K N 0.305 120.658 120.400 -0.077 0.000 2.113 87 K HA -0.098 4.225 4.320 0.005 0.000 0.208 87 K C 1.863 178.379 176.600 -0.141 0.000 1.047 87 K CA 1.599 57.826 56.287 -0.101 0.000 0.928 87 K CB -0.195 32.239 32.500 -0.110 0.000 0.716 87 K HN 0.401 nan 8.250 nan 0.000 0.446 88 I N 0.276 120.725 120.570 -0.202 0.000 2.500 88 I HA -0.107 4.066 4.170 0.005 0.000 0.252 88 I C 2.333 178.346 176.117 -0.173 0.000 1.142 88 I CA 0.961 62.127 61.300 -0.224 0.000 1.451 88 I CB -0.970 36.795 38.000 -0.391 0.000 1.093 88 I HN 0.163 nan 8.210 nan 0.000 0.430 89 A N 1.239 123.967 122.820 -0.154 0.000 1.975 89 A HA -0.081 4.242 4.320 0.005 0.000 0.215 89 A C 2.431 179.947 177.584 -0.114 0.000 1.170 89 A CA 1.413 53.421 52.037 -0.047 0.000 0.656 89 A CB -0.438 18.611 19.000 0.082 0.000 0.821 89 A HN 0.503 nan 8.150 nan 0.000 0.449 90 S N -0.423 115.121 115.700 -0.260 0.000 2.470 90 S HA 0.075 4.548 4.470 0.005 0.000 0.225 90 S C 0.604 175.015 174.600 -0.315 0.000 1.006 90 S CA 0.298 58.140 58.200 -0.597 0.000 0.934 90 S CB -0.159 62.721 63.200 -0.534 0.000 0.778 90 S HN 0.402 nan 8.310 nan 0.000 0.517 91 K N 2.951 123.249 120.400 -0.169 0.000 2.263 91 K HA 0.278 4.601 4.320 0.005 0.000 0.282 91 K C 1.233 177.794 176.600 -0.065 0.000 1.089 91 K CA 0.215 56.442 56.287 -0.100 0.000 0.907 91 K CB 1.100 33.555 32.500 -0.074 0.000 1.148 91 K HN 0.313 nan 8.250 nan 0.000 0.470 92 T N -0.210 114.317 114.554 -0.044 0.000 2.897 92 T HA -0.274 4.079 4.350 0.005 0.000 0.271 92 T C 1.608 176.306 174.700 -0.003 0.000 1.084 92 T CA 1.448 63.541 62.100 -0.012 0.000 1.123 92 T CB -0.045 68.824 68.868 0.002 0.000 0.865 92 T HN 0.621 nan 8.240 nan 0.000 0.496 93 Q N 1.730 121.524 119.800 -0.010 0.000 2.062 93 Q HA -0.100 4.243 4.340 0.005 0.000 0.196 93 Q C 2.404 178.406 176.000 0.003 0.000 0.967 93 Q CA 2.082 57.883 55.803 -0.002 0.000 0.832 93 Q CB -0.631 28.102 28.738 -0.007 0.000 0.899 93 Q HN 0.731 nan 8.270 nan 0.000 0.442 94 S N 0.494 116.187 115.700 -0.011 0.000 2.428 94 S HA -0.087 4.386 4.470 0.005 0.000 0.230 94 S C 2.025 176.639 174.600 0.023 0.000 1.014 94 S CA 0.852 59.048 58.200 -0.008 0.000 0.957 94 S CB -0.288 62.886 63.200 -0.043 0.000 0.784 94 S HN 0.433 nan 8.310 nan 0.000 0.499 95 R N 1.461 121.972 120.500 0.020 0.000 2.073 95 R HA 0.124 4.467 4.340 0.005 0.000 0.229 95 R C 2.666 179.032 176.300 0.109 0.000 1.120 95 R CA 0.738 56.878 56.100 0.066 0.000 0.967 95 R CB -0.191 30.131 30.300 0.037 0.000 0.862 95 R HN 0.309 nan 8.270 nan 0.000 0.436 96 R N -0.289 120.247 120.500 0.060 0.000 2.092 96 R HA -0.066 4.277 4.340 0.005 0.000 0.231 96 R C 1.643 177.970 176.300 0.045 0.000 1.119 96 R CA 1.797 57.923 56.100 0.044 0.000 0.970 96 R CB -0.161 30.153 30.300 0.024 0.000 0.864 96 R HN 0.260 nan 8.270 nan 0.000 0.440 97 T N 0.743 115.331 114.554 0.056 0.000 2.708 97 T HA -0.162 4.191 4.350 0.005 0.000 0.266 97 T C 1.323 176.063 174.700 0.068 0.000 1.037 97 T CA 1.489 63.620 62.100 0.051 0.000 1.146 97 T CB -0.358 68.539 68.868 0.049 0.000 0.865 97 T HN 0.277 nan 8.240 nan 0.000 0.435 98 F N 1.558 121.489 119.950 -0.032 0.000 2.134 98 F HA -0.014 4.516 4.527 0.005 0.000 0.299 98 F C 1.927 177.716 175.800 -0.018 0.000 1.097 98 F CA 0.883 58.859 58.000 -0.040 0.000 1.264 98 F CB -0.479 38.482 39.000 -0.065 0.000 1.001 98 F HN 0.092 nan 8.300 nan 0.000 0.479 99 I N 0.434 120.926 120.570 -0.130 0.000 2.142 99 I HA -0.312 3.861 4.170 0.005 0.000 0.240 99 I C 2.507 178.529 176.117 -0.157 0.000 1.078 99 I CA 1.372 62.549 61.300 -0.206 0.000 1.343 99 I CB -0.548 37.421 38.000 -0.052 0.000 1.046 99 I HN 0.035 nan 8.210 nan 0.000 0.405 100 K N 0.668 121.026 120.400 -0.070 0.000 2.152 100 K HA -0.184 4.139 4.320 0.005 0.000 0.206 100 K C 2.236 178.815 176.600 -0.035 0.000 1.048 100 K CA 1.862 58.133 56.287 -0.028 0.000 0.933 100 K CB -0.352 32.145 32.500 -0.005 0.000 0.721 100 K HN 0.435 nan 8.250 nan 0.000 0.447 101 S N -0.014 115.634 115.700 -0.087 0.000 2.453 101 S HA -0.049 4.424 4.470 0.005 0.000 0.231 101 S C 2.075 176.629 174.600 -0.077 0.000 1.005 101 S CA 0.730 58.886 58.200 -0.073 0.000 0.949 101 S CB -0.157 62.985 63.200 -0.097 0.000 0.774 101 S HN -0.018 nan 8.310 nan 0.000 0.510 102 V N 2.969 122.791 119.914 -0.153 0.000 2.270 102 V HA -0.003 4.119 4.120 0.005 0.000 0.245 102 V C -0.262 175.899 176.094 0.112 0.000 1.043 102 V CA 1.699 63.965 62.300 -0.057 0.000 1.014 102 V CB -1.586 30.169 31.823 -0.114 0.000 0.645 102 V HN 0.378 nan 8.190 nan 0.000 0.447 103 P HA -0.119 nan 4.420 nan 0.000 0.213 103 P C -1.269 176.065 177.300 0.057 0.000 1.170 103 P CA 2.083 65.227 63.100 0.074 0.000 0.902 103 P CB -1.458 30.290 31.700 0.081 0.000 0.789 104 P HA -0.226 nan 4.420 nan 0.000 0.217 104 P C 1.600 178.943 177.300 0.071 0.000 1.151 104 P CA 1.439 64.567 63.100 0.048 0.000 0.849 104 P CB -0.531 31.202 31.700 0.055 0.000 0.787 105 F N 0.311 120.263 119.950 0.002 0.000 2.113 105 F HA -0.150 4.379 4.527 0.005 0.000 0.297 105 F C 2.180 178.022 175.800 0.071 0.000 1.103 105 F CA 1.234 59.263 58.000 0.049 0.000 1.248 105 F CB -0.954 38.099 39.000 0.088 0.000 0.999 105 F HN -0.283 nan 8.300 nan 0.000 0.475 106 L N 0.238 121.580 121.223 0.198 0.000 2.083 106 L HA -0.182 4.161 4.340 0.005 0.000 0.209 106 L C 2.445 179.330 176.870 0.025 0.000 1.083 106 L CA 1.561 56.487 54.840 0.142 0.000 0.752 106 L CB -0.974 41.139 42.059 0.090 0.000 0.899 106 L HN -0.011 nan 8.230 nan 0.000 0.433 107 R N -1.247 119.228 120.500 -0.042 0.000 2.092 107 R HA -0.068 4.274 4.340 0.005 0.000 0.231 107 R C 2.237 178.442 176.300 -0.158 0.000 1.119 107 R CA 1.597 57.645 56.100 -0.088 0.000 0.970 107 R CB -0.889 29.368 30.300 -0.072 0.000 0.864 107 R HN 0.310 nan 8.270 nan 0.000 0.440 108 T N -0.158 114.247 114.554 -0.249 0.000 2.737 108 T HA -0.087 4.266 4.350 0.005 0.000 0.265 108 T C 1.020 175.419 174.700 -0.502 0.000 1.038 108 T CA 1.273 63.128 62.100 -0.408 0.000 1.144 108 T CB -0.219 68.293 68.868 -0.593 0.000 0.866 108 T HN 0.314 nan 8.240 nan 0.000 0.434 109 H N 0.162 119.078 119.070 -0.256 0.000 2.533 109 H HA 0.342 4.901 4.556 0.005 0.000 0.271 109 H C 1.699 176.789 175.328 -0.397 0.000 1.000 109 H CA 0.348 56.226 56.048 -0.283 0.000 1.149 109 H CB -0.219 29.345 29.762 -0.332 0.000 1.375 109 H HN 0.521 nan 8.280 nan 0.000 0.582 110 G N 0.966 109.627 108.800 -0.231 0.000 2.225 110 G HA2 -0.269 3.694 3.960 0.005 0.000 0.264 110 G HA3 -0.269 3.694 3.960 0.005 0.000 0.264 110 G C -0.301 174.376 174.900 -0.371 0.000 1.060 110 G CA -0.147 44.785 45.100 -0.279 0.000 0.833 110 G HN 0.186 nan 8.290 nan 0.000 0.498 111 F N -0.236 119.633 119.950 -0.136 0.000 2.380 111 F HA 0.494 5.024 4.527 0.005 0.000 0.321 111 F C 1.275 177.014 175.800 -0.101 0.000 1.103 111 F CA -0.650 57.281 58.000 -0.115 0.000 1.067 111 F CB 1.002 39.935 39.000 -0.111 0.000 1.265 111 F HN 0.024 nan 8.300 nan 0.000 0.517 112 D N 0.349 120.839 120.400 0.151 0.000 2.433 112 D HA 0.303 4.946 4.640 0.005 0.000 0.211 112 D C 0.564 176.885 176.300 0.035 0.000 1.114 112 D CA 0.376 54.403 54.000 0.044 0.000 0.837 112 D CB 0.990 41.804 40.800 0.024 0.000 0.984 112 D HN 0.647 nan 8.370 nan 0.000 0.505 113 G N 0.572 109.412 108.800 0.067 0.000 2.342 113 G HA2 0.402 4.365 3.960 0.005 0.000 0.297 113 G HA3 0.402 4.365 3.960 0.005 0.000 0.297 113 G C -2.365 172.576 174.900 0.069 0.000 1.313 113 G CA -0.764 44.357 45.100 0.035 0.000 0.830 113 G HN 0.042 nan 8.290 nan 0.000 0.506 114 L N 0.227 121.540 121.223 0.150 0.000 2.386 114 L HA 0.809 5.152 4.340 0.005 0.000 0.271 114 L C -1.396 175.553 176.870 0.130 0.000 0.993 114 L CA -0.564 54.369 54.840 0.155 0.000 0.819 114 L CB 2.294 44.523 42.059 0.284 0.000 1.294 114 L HN 0.657 nan 8.230 nan 0.000 0.414 115 D N 3.433 123.904 120.400 0.118 0.000 2.278 115 D HA 0.497 5.139 4.640 0.005 0.000 0.245 115 D C -1.326 175.081 176.300 0.178 0.000 1.052 115 D CA -0.154 53.920 54.000 0.124 0.000 0.834 115 D CB 1.257 42.153 40.800 0.160 0.000 1.194 115 D HN 0.514 nan 8.370 nan 0.000 0.481 116 L N 3.111 124.421 121.223 0.146 0.000 2.265 116 L HA 0.622 4.965 4.340 0.005 0.000 0.289 116 L C 0.168 177.093 176.870 0.092 0.000 1.033 116 L CA -0.816 54.112 54.840 0.145 0.000 0.814 116 L CB 1.711 43.840 42.059 0.116 0.000 1.203 116 L HN 0.563 nan 8.230 nan 0.000 0.423 117 A N 3.712 126.570 122.820 0.064 0.000 3.213 117 A HA 0.128 4.451 4.320 0.005 0.000 0.308 117 A C -0.473 176.982 177.584 -0.215 0.000 1.177 117 A CA -0.481 51.516 52.037 -0.066 0.000 1.010 117 A CB -0.148 18.826 19.000 -0.043 0.000 1.092 117 A HN 0.738 nan 8.150 nan 0.000 0.583 118 W N 1.925 122.878 121.300 -0.579 0.000 2.692 118 W HA 0.184 4.846 4.660 0.004 0.000 0.339 118 W C -0.731 175.505 176.519 -0.472 0.000 1.415 118 W CA -0.366 56.468 57.345 -0.852 0.000 1.389 118 W CB -0.070 28.772 29.460 -1.030 0.000 1.492 118 W HN 0.351 nan 8.180 nan 0.000 0.545 119 L N 10.013 131.180 121.223 -0.094 0.000 2.404 119 L HA 0.000 4.343 4.340 0.005 0.000 0.277 119 L C -0.747 175.849 176.870 -0.457 0.000 1.184 119 L CA -0.325 54.174 54.840 -0.567 0.000 1.013 119 L CB -0.983 40.618 42.059 -0.764 0.000 1.318 119 L HN 0.277 nan 8.230 nan 0.000 0.435 120 Y N 0.871 121.126 120.300 -0.075 0.000 2.758 120 Y HA -0.134 4.419 4.550 0.004 0.000 0.038 120 Y C -2.428 173.178 175.900 -0.489 0.000 1.989 120 Y CA -1.503 56.466 58.100 -0.219 0.000 1.229 120 Y CB -1.720 36.710 38.460 -0.051 0.000 1.896 120 Y HN 0.465 nan 8.280 nan 0.000 0.287 121 P HA 0.469 nan 4.420 nan 0.000 0.279 121 P C 0.693 177.651 177.300 -0.570 0.000 1.239 121 P CA 0.351 62.746 63.100 -1.175 0.000 0.789 121 P CB 1.243 31.992 31.700 -1.584 0.000 0.933 122 G N 1.458 110.069 108.800 -0.315 0.000 2.531 122 G HA2 0.179 4.142 3.960 0.005 0.000 0.313 122 G HA3 0.179 4.142 3.960 0.005 0.000 0.313 122 G C 0.854 175.645 174.900 -0.183 0.000 1.238 122 G CA -0.603 44.392 45.100 -0.174 0.000 0.994 122 G HN 0.419 nan 8.290 nan 0.000 0.493 123 R N -0.647 119.780 120.500 -0.121 0.000 2.119 123 R HA -0.109 4.234 4.340 0.005 0.000 0.246 123 R C 2.372 178.615 176.300 -0.096 0.000 1.146 123 R CA 1.535 57.572 56.100 -0.107 0.000 0.962 123 R CB -0.142 30.116 30.300 -0.070 0.000 0.863 123 R HN 0.497 nan 8.270 nan 0.000 0.442 124 R N -0.246 120.222 120.500 -0.053 0.000 2.316 124 R HA -0.038 4.305 4.340 0.005 0.000 0.202 124 R C 0.834 177.133 176.300 -0.001 0.000 1.029 124 R CA 0.839 56.931 56.100 -0.013 0.000 1.018 124 R CB 0.210 30.536 30.300 0.044 0.000 0.888 124 R HN 0.368 nan 8.270 nan 0.000 0.471 125 D N -0.152 120.209 120.400 -0.064 0.000 2.324 125 D HA -0.075 4.567 4.640 0.005 0.000 0.212 125 D C 1.386 177.563 176.300 -0.205 0.000 0.984 125 D CA 0.295 54.266 54.000 -0.049 0.000 0.885 125 D CB 0.120 40.812 40.800 -0.180 0.000 0.996 125 D HN 0.057 nan 8.370 nan 0.000 0.505 126 K N 1.515 121.753 120.400 -0.270 0.000 2.090 126 K HA -0.271 4.052 4.320 0.005 0.000 0.218 126 K C 2.134 178.616 176.600 -0.198 0.000 1.055 126 K CA 1.464 57.606 56.287 -0.241 0.000 0.941 126 K CB 0.079 32.466 32.500 -0.189 0.000 0.722 126 K HN -0.047 nan 8.250 nan 0.000 0.458 127 R N -0.572 119.757 120.500 -0.284 0.000 2.094 127 R HA -0.168 4.175 4.340 0.005 0.000 0.239 127 R C 2.337 178.505 176.300 -0.220 0.000 1.137 127 R CA 2.052 57.968 56.100 -0.307 0.000 0.943 127 R CB -0.466 29.529 30.300 -0.508 0.000 0.850 127 R HN 0.527 nan 8.270 nan 0.000 0.433 128 H N 0.239 119.344 119.070 0.059 0.000 2.428 128 H HA -0.078 4.481 4.556 0.005 0.000 0.296 128 H C 2.099 177.527 175.328 0.167 0.000 1.062 128 H CA 0.603 56.722 56.048 0.119 0.000 1.350 128 H CB -0.400 29.465 29.762 0.171 0.000 1.403 128 H HN 0.184 nan 8.280 nan 0.000 0.533 129 L N 0.864 122.206 121.223 0.199 0.000 2.012 129 L HA -0.176 4.167 4.340 0.005 0.000 0.210 129 L C 1.871 178.820 176.870 0.130 0.000 1.073 129 L CA 1.711 56.657 54.840 0.177 0.000 0.748 129 L CB -0.561 41.443 42.059 -0.093 0.000 0.891 129 L HN 0.221 nan 8.230 nan 0.000 0.431 130 T N 0.254 114.851 114.554 0.072 0.000 2.746 130 T HA -0.146 4.207 4.350 0.005 0.000 0.267 130 T C 1.937 176.684 174.700 0.078 0.000 1.039 130 T CA 1.304 63.450 62.100 0.076 0.000 1.142 130 T CB -0.296 68.600 68.868 0.047 0.000 0.866 130 T HN 0.546 nan 8.240 nan 0.000 0.444 131 A N 1.634 124.510 122.820 0.094 0.000 1.865 131 A HA -0.049 4.274 4.320 0.005 0.000 0.217 131 A C 2.263 179.887 177.584 0.067 0.000 1.191 131 A CA 1.607 53.696 52.037 0.085 0.000 0.623 131 A CB -1.003 18.083 19.000 0.144 0.000 0.826 131 A HN 0.414 nan 8.150 nan 0.000 0.444 132 L N 0.043 121.338 121.223 0.120 0.000 2.013 132 L HA -0.164 4.179 4.340 0.005 0.000 0.212 132 L C 2.374 179.277 176.870 0.055 0.000 1.073 132 L CA 2.323 57.233 54.840 0.118 0.000 0.753 132 L CB -0.697 41.481 42.059 0.197 0.000 0.890 132 L HN 0.157 nan 8.230 nan 0.000 0.432 133 V N -0.259 119.688 119.914 0.055 0.000 2.307 133 V HA -0.295 3.827 4.120 0.005 0.000 0.245 133 V C 2.678 178.701 176.094 -0.118 0.000 1.045 133 V CA 2.132 64.437 62.300 0.009 0.000 1.024 133 V CB -0.657 31.214 31.823 0.081 0.000 0.651 133 V HN 0.523 nan 8.190 nan 0.000 0.449 134 K N -0.000 120.292 120.400 -0.179 0.000 1.991 134 K HA -0.246 4.077 4.320 0.005 0.000 0.212 134 K C 2.170 178.570 176.600 -0.333 0.000 1.049 134 K CA 2.203 58.192 56.287 -0.496 0.000 0.932 134 K CB -0.157 32.165 32.500 -0.297 0.000 0.717 134 K HN 0.601 nan 8.250 nan 0.000 0.441 135 E N 0.130 120.226 120.200 -0.172 0.000 2.072 135 E HA -0.224 4.129 4.350 0.005 0.000 0.191 135 E C 2.020 178.521 176.600 -0.165 0.000 0.985 135 E CA 1.317 57.642 56.400 -0.126 0.000 0.801 135 E CB -0.177 29.489 29.700 -0.056 0.000 0.750 135 E HN 0.263 nan 8.360 nan 0.000 0.452 136 M N 1.805 121.287 119.600 -0.196 0.000 2.080 136 M HA -0.212 4.271 4.480 0.005 0.000 0.260 136 M C 2.084 178.045 176.300 -0.566 0.000 1.068 136 M CA 1.728 56.806 55.300 -0.371 0.000 1.109 136 M CB -0.049 32.354 32.600 -0.328 0.000 1.342 136 M HN -0.184 nan 8.290 nan 0.000 0.405 137 K N 0.254 120.429 120.400 -0.375 0.000 2.097 137 K HA 0.040 4.363 4.320 0.005 0.000 0.206 137 K C 1.799 178.336 176.600 -0.105 0.000 1.049 137 K CA 1.804 57.953 56.287 -0.231 0.000 0.933 137 K CB -0.822 31.617 32.500 -0.101 0.000 0.717 137 K HN 0.446 nan 8.250 nan 0.000 0.442 138 A N 0.357 123.099 122.820 -0.130 0.000 1.930 138 A HA -0.142 4.181 4.320 0.005 0.000 0.217 138 A C 2.100 179.679 177.584 -0.008 0.000 1.175 138 A CA 1.885 53.889 52.037 -0.054 0.000 0.627 138 A CB -0.595 18.361 19.000 -0.073 0.000 0.815 138 A HN 0.483 nan 8.150 nan 0.000 0.443 139 E N -0.725 119.448 120.200 -0.044 0.000 2.106 139 E HA -0.113 4.239 4.350 0.005 0.000 0.192 139 E C 1.475 178.206 176.600 0.217 0.000 0.984 139 E CA 1.063 57.486 56.400 0.037 0.000 0.806 139 E CB -0.374 29.315 29.700 -0.018 0.000 0.750 139 E HN 0.488 nan 8.360 nan 0.000 0.458 140 F N 0.367 120.317 119.950 0.000 0.000 2.234 140 F HA 0.123 4.653 4.527 0.005 0.000 0.299 140 F C 2.254 178.062 175.800 0.014 0.000 1.087 140 F CA 0.780 58.785 58.000 0.009 0.000 1.340 140 F CB -1.257 37.753 39.000 0.016 0.000 1.031 140 F HN 0.173 nan 8.300 nan 0.000 0.500 141 A N -0.044 122.898 122.820 0.203 0.000 1.897 141 A HA -0.172 4.151 4.320 0.005 0.000 0.215 141 A C 2.363 179.998 177.584 0.086 0.000 1.181 141 A CA 1.493 53.601 52.037 0.119 0.000 0.620 141 A CB -0.665 18.388 19.000 0.088 0.000 0.821 141 A HN 0.262 nan 8.150 nan 0.000 0.443 142 R N -0.331 120.217 120.500 0.081 0.000 2.115 142 R HA -0.105 4.238 4.340 0.005 0.000 0.230 142 R C 2.127 178.460 176.300 0.055 0.000 1.111 142 R CA 1.505 57.640 56.100 0.058 0.000 0.976 142 R CB -0.166 30.163 30.300 0.048 0.000 0.870 142 R HN 0.525 nan 8.270 nan 0.000 0.445 143 E N 0.338 120.583 120.200 0.075 0.000 2.208 143 E HA -0.100 4.253 4.350 0.005 0.000 0.193 143 E C 1.216 177.830 176.600 0.024 0.000 0.988 143 E CA 1.127 57.558 56.400 0.052 0.000 0.828 143 E CB 0.052 29.793 29.700 0.069 0.000 0.763 143 E HN 0.438 nan 8.360 nan 0.000 0.478 144 A N 0.553 123.390 122.820 0.029 0.000 2.239 144 A HA -0.076 4.247 4.320 0.005 0.000 0.209 144 A C 1.920 179.512 177.584 0.013 0.000 1.171 144 A CA 0.474 52.518 52.037 0.012 0.000 0.768 144 A CB -0.283 18.728 19.000 0.018 0.000 0.790 144 A HN 0.246 nan 8.150 nan 0.000 0.478 145 Q N -0.676 119.135 119.800 0.019 0.000 2.230 145 Q HA -0.023 4.320 4.340 0.005 0.000 0.202 145 Q C 2.082 178.087 176.000 0.008 0.000 0.963 145 Q CA 0.935 56.748 55.803 0.015 0.000 0.866 145 Q CB -0.268 28.482 28.738 0.019 0.000 0.931 145 Q HN 0.692 nan 8.270 nan 0.000 0.452 146 A N -0.016 122.807 122.820 0.006 0.000 2.259 146 A HA 0.046 4.369 4.320 0.005 0.000 0.212 146 A C 1.516 179.097 177.584 -0.005 0.000 1.178 146 A CA 1.105 53.142 52.037 -0.000 0.000 0.734 146 A CB -0.713 18.284 19.000 -0.004 0.000 0.774 146 A HN 0.520 nan 8.150 nan 0.000 0.481 147 G N -2.300 106.498 108.800 -0.004 0.000 2.175 147 G HA2 -0.210 3.752 3.960 0.005 0.000 0.244 147 G HA3 -0.210 3.752 3.960 0.005 0.000 0.244 147 G C 0.508 175.402 174.900 -0.012 0.000 0.982 147 G CA 0.751 45.847 45.100 -0.006 0.000 0.641 147 G HN 1.049 nan 8.290 nan 0.000 0.527 148 T N -0.292 114.253 114.554 -0.016 0.000 2.936 148 T HA 0.544 4.897 4.350 0.005 0.000 0.282 148 T C 0.339 175.024 174.700 -0.025 0.000 1.003 148 T CA 0.261 62.347 62.100 -0.025 0.000 1.005 148 T CB 1.366 70.213 68.868 -0.035 0.000 1.097 148 T HN 0.367 nan 8.240 nan 0.000 0.532 149 E N 1.433 121.615 120.200 -0.030 0.000 2.384 149 E HA 0.113 4.465 4.350 0.005 0.000 0.266 149 E C 0.173 176.750 176.600 -0.038 0.000 1.012 149 E CA -0.209 56.175 56.400 -0.026 0.000 0.901 149 E CB 0.489 30.172 29.700 -0.028 0.000 0.967 149 E HN 0.375 nan 8.360 nan 0.000 0.435 150 R N 3.895 124.383 120.500 -0.020 0.000 2.522 150 R HA 0.057 4.399 4.340 0.005 0.000 0.284 150 R C -0.226 176.031 176.300 -0.071 0.000 1.032 150 R CA -0.133 55.950 56.100 -0.027 0.000 1.049 150 R CB 0.294 30.610 30.300 0.025 0.000 0.956 150 R HN 0.557 nan 8.270 nan 0.000 0.422 151 L N 4.789 125.888 121.223 -0.205 0.000 2.452 151 L HA 0.163 4.506 4.340 0.005 0.000 0.267 151 L C 0.393 177.176 176.870 -0.145 0.000 1.188 151 L CA -0.123 54.516 54.840 -0.336 0.000 0.821 151 L CB 0.439 41.943 42.059 -0.925 0.000 1.102 151 L HN 0.437 nan 8.230 nan 0.000 0.470 152 L N 2.718 123.928 121.223 -0.022 0.000 2.399 152 L HA 0.477 4.820 4.340 0.005 0.000 0.265 152 L C -0.569 176.431 176.870 0.217 0.000 1.089 152 L CA -0.580 54.340 54.840 0.133 0.000 0.802 152 L CB 1.436 43.612 42.059 0.195 0.000 1.180 152 L HN 0.364 nan 8.230 nan 0.000 0.454 153 L N 1.703 123.039 121.223 0.189 0.000 2.476 153 L HA 0.557 4.900 4.340 0.005 0.000 0.269 153 L C -0.444 176.364 176.870 -0.103 0.000 0.965 153 L CA 0.079 55.016 54.840 0.161 0.000 0.845 153 L CB 1.748 43.929 42.059 0.204 0.000 1.259 153 L HN 0.693 nan 8.230 nan 0.000 0.403 154 S N 3.562 119.130 115.700 -0.220 0.000 2.709 154 S HA 1.055 5.528 4.470 0.005 0.000 0.302 154 S C -0.701 173.780 174.600 -0.198 0.000 1.127 154 S CA -0.196 57.704 58.200 -0.500 0.000 0.905 154 S CB 1.941 64.432 63.200 -1.181 0.000 1.151 154 S HN 1.404 nan 8.310 nan 0.000 0.510 155 A N 0.046 122.771 122.820 -0.160 0.000 2.515 155 A HA 0.883 5.206 4.320 0.005 0.000 0.298 155 A C -0.583 177.025 177.584 0.040 0.000 1.059 155 A CA -0.543 51.486 52.037 -0.013 0.000 0.698 155 A CB 1.299 20.299 19.000 0.001 0.000 1.289 155 A HN 1.782 nan 8.150 nan 0.000 0.404 156 A N 1.462 124.330 122.820 0.079 0.000 2.249 156 A HA 0.658 4.980 4.320 0.005 0.000 0.314 156 A C -0.431 177.163 177.584 0.018 0.000 1.290 156 A CA -0.353 51.734 52.037 0.083 0.000 0.893 156 A CB 0.301 19.355 19.000 0.090 0.000 1.165 156 A HN 1.159 nan 8.150 nan 0.000 0.530 157 V N 1.731 121.620 119.914 -0.043 0.000 2.881 157 V HA 0.584 4.707 4.120 0.005 0.000 0.316 157 V C 0.837 176.877 176.094 -0.090 0.000 1.070 157 V CA -0.523 61.668 62.300 -0.181 0.000 0.976 157 V CB 2.057 33.623 31.823 -0.429 0.000 1.038 157 V HN 0.972 nan 8.190 nan 0.000 0.446 158 S N 1.679 117.335 115.700 -0.073 0.000 2.601 158 S HA 0.540 5.013 4.470 0.005 0.000 0.271 158 S C 0.666 175.210 174.600 -0.095 0.000 1.305 158 S CA 0.182 58.353 58.200 -0.047 0.000 1.022 158 S CB 1.400 64.456 63.200 -0.241 0.000 0.940 158 S HN 1.096 nan 8.310 nan 0.000 0.525 159 A N 3.150 125.946 122.820 -0.040 0.000 2.500 159 A HA 0.509 4.832 4.320 0.005 0.000 0.267 159 A C 0.785 178.538 177.584 0.282 0.000 1.290 159 A CA -0.030 52.070 52.037 0.106 0.000 0.928 159 A CB -0.512 18.555 19.000 0.112 0.000 1.066 159 A HN 0.964 nan 8.150 nan 0.000 0.516 160 G N -0.236 108.657 108.800 0.155 0.000 2.377 160 G HA2 0.357 4.320 3.960 0.005 0.000 0.316 160 G HA3 0.357 4.320 3.960 0.005 0.000 0.316 160 G C 0.656 175.598 174.900 0.070 0.000 1.115 160 G CA -0.331 44.871 45.100 0.171 0.000 0.952 160 G HN 0.300 nan 8.290 nan 0.000 0.441 161 K N 2.310 122.727 120.400 0.029 0.000 2.117 161 K HA -0.240 4.083 4.320 0.005 0.000 0.215 161 K C 1.988 178.523 176.600 -0.108 0.000 1.053 161 K CA 1.599 57.786 56.287 -0.167 0.000 0.935 161 K CB -0.108 32.098 32.500 -0.491 0.000 0.719 161 K HN 0.629 nan 8.250 nan 0.000 0.460 162 I N 0.105 120.617 120.570 -0.097 0.000 2.202 162 I HA -0.235 3.938 4.170 0.005 0.000 0.242 162 I C 2.421 178.511 176.117 -0.044 0.000 1.091 162 I CA 1.135 62.386 61.300 -0.080 0.000 1.368 162 I CB -0.284 37.664 38.000 -0.087 0.000 1.058 162 I HN 0.242 nan 8.210 nan 0.000 0.410 163 A N 0.988 123.780 122.820 -0.046 0.000 1.978 163 A HA -0.171 4.152 4.320 0.005 0.000 0.220 163 A C 2.275 179.915 177.584 0.094 0.000 1.170 163 A CA 1.467 53.471 52.037 -0.055 0.000 0.636 163 A CB -0.775 18.117 19.000 -0.179 0.000 0.810 163 A HN 0.402 nan 8.150 nan 0.000 0.448 164 I N -0.421 120.242 120.570 0.156 0.000 2.133 164 I HA -0.195 3.978 4.170 0.005 0.000 0.238 164 I C 1.911 178.154 176.117 0.210 0.000 1.074 164 I CA 1.572 63.044 61.300 0.287 0.000 1.342 164 I CB -0.895 37.227 38.000 0.204 0.000 1.053 164 I HN 0.183 nan 8.210 nan 0.000 0.404 165 D N 0.635 121.113 120.400 0.131 0.000 2.158 165 D HA -0.195 4.448 4.640 0.005 0.000 0.197 165 D C 2.196 178.499 176.300 0.006 0.000 0.995 165 D CA 1.101 55.144 54.000 0.072 0.000 0.846 165 D CB -0.283 40.545 40.800 0.048 0.000 0.941 165 D HN 0.230 nan 8.370 nan 0.000 0.456 166 R N -0.133 120.352 120.500 -0.025 0.000 2.061 166 R HA -0.046 4.297 4.340 0.005 0.000 0.230 166 R C 1.699 177.908 176.300 -0.151 0.000 1.140 166 R CA 1.671 57.720 56.100 -0.084 0.000 0.940 166 R CB -0.265 29.975 30.300 -0.100 0.000 0.839 166 R HN 0.206 nan 8.270 nan 0.000 0.429 167 G N -1.277 107.373 108.800 -0.251 0.000 3.519 167 G HA2 0.168 4.131 3.960 0.005 0.000 0.269 167 G HA3 0.168 4.131 3.960 0.005 0.000 0.269 167 G C -0.823 173.699 174.900 -0.629 0.000 1.028 167 G CA -0.286 44.520 45.100 -0.489 0.000 0.809 167 G HN 0.150 nan 8.290 nan 0.000 0.521 168 Y N -0.338 119.880 120.300 -0.137 0.000 2.477 168 Y HA 0.453 5.006 4.550 0.004 0.000 0.347 168 Y C -0.973 174.872 175.900 -0.092 0.000 0.981 168 Y CA -1.595 56.432 58.100 -0.121 0.000 1.033 168 Y CB 2.313 40.713 38.460 -0.100 0.000 1.245 168 Y HN -0.103 nan 8.280 nan 0.000 0.455 169 D N 3.394 123.843 120.400 0.081 0.000 2.505 169 D HA 0.226 4.869 4.640 0.005 0.000 0.242 169 D C 0.911 177.225 176.300 0.023 0.000 1.136 169 D CA 0.030 54.045 54.000 0.024 0.000 0.954 169 D CB 0.373 41.176 40.800 0.004 0.000 1.002 169 D HN 0.446 nan 8.370 nan 0.000 0.512 170 I N 1.487 122.058 120.570 0.001 0.000 2.264 170 I HA -0.243 3.929 4.170 0.005 0.000 0.248 170 I C 2.216 178.301 176.117 -0.054 0.000 1.111 170 I CA 0.862 62.137 61.300 -0.042 0.000 1.382 170 I CB -1.174 36.772 38.000 -0.090 0.000 1.060 170 I HN 0.300 nan 8.210 nan 0.000 0.418 171 A N -0.074 122.711 122.820 -0.059 0.000 1.929 171 A HA -0.167 4.156 4.320 0.005 0.000 0.216 171 A C 2.258 179.803 177.584 -0.065 0.000 1.176 171 A CA 1.003 53.001 52.037 -0.065 0.000 0.628 171 A CB -0.350 18.611 19.000 -0.064 0.000 0.816 171 A HN 0.369 nan 8.150 nan 0.000 0.444 172 Q N -0.020 119.756 119.800 -0.040 0.000 2.016 172 Q HA -0.122 4.221 4.340 0.005 0.000 0.200 172 Q C 2.186 178.164 176.000 -0.037 0.000 0.978 172 Q CA 1.805 57.591 55.803 -0.029 0.000 0.833 172 Q CB -0.496 28.255 28.738 0.022 0.000 0.895 172 Q HN 0.931 nan 8.270 nan 0.000 0.427 173 I N -2.205 118.375 120.570 0.016 0.000 3.111 173 I HA -0.007 4.166 4.170 0.005 0.000 0.272 173 I C 1.642 177.754 176.117 -0.008 0.000 1.268 173 I CA 0.639 61.972 61.300 0.056 0.000 1.467 173 I CB -0.084 37.965 38.000 0.081 0.000 1.087 173 I HN -0.158 nan 8.210 nan 0.000 0.467 174 S N 1.901 117.568 115.700 -0.055 0.000 2.428 174 S HA 0.001 4.474 4.470 0.005 0.000 0.230 174 S C 1.966 176.514 174.600 -0.086 0.000 1.014 174 S CA 0.873 59.041 58.200 -0.054 0.000 0.957 174 S CB -0.232 62.936 63.200 -0.053 0.000 0.784 174 S HN 0.603 nan 8.310 nan 0.000 0.499 175 R N 0.530 120.912 120.500 -0.196 0.000 2.189 175 R HA 0.053 4.396 4.340 0.005 0.000 0.218 175 R C 1.164 177.294 176.300 -0.283 0.000 1.074 175 R CA 0.977 56.912 56.100 -0.276 0.000 0.991 175 R CB -0.434 29.624 30.300 -0.403 0.000 0.883 175 R HN 0.487 nan 8.270 nan 0.000 0.457 176 H N 0.312 119.388 119.070 0.010 0.000 2.639 176 H HA 0.276 4.835 4.556 0.005 0.000 0.267 176 H C 0.744 176.078 175.328 0.011 0.000 0.958 176 H CA -0.022 56.033 56.048 0.011 0.000 1.221 176 H CB 0.437 30.201 29.762 0.003 0.000 1.446 176 H HN 0.008 nan 8.280 nan 0.000 0.512 177 L N 1.594 122.871 121.223 0.090 0.000 2.350 177 L HA 0.080 4.423 4.340 0.005 0.000 0.275 177 L C 1.204 178.090 176.870 0.026 0.000 1.099 177 L CA -0.309 54.549 54.840 0.030 0.000 0.808 177 L CB 1.263 43.313 42.059 -0.014 0.000 1.149 177 L HN 0.003 nan 8.230 nan 0.000 0.442 178 D N 2.132 122.533 120.400 0.001 0.000 2.183 178 D HA -0.018 4.625 4.640 0.005 0.000 0.203 178 D C -0.190 176.239 176.300 0.216 0.000 0.969 178 D CA 1.503 55.564 54.000 0.102 0.000 0.842 178 D CB 0.297 41.188 40.800 0.150 0.000 0.957 178 D HN 0.355 nan 8.370 nan 0.000 0.484 179 F N -1.434 118.539 119.950 0.040 0.000 2.703 179 F HA 0.466 4.996 4.527 0.004 0.000 0.308 179 F C -1.691 174.129 175.800 0.033 0.000 1.126 179 F CA -1.336 56.676 58.000 0.020 0.000 0.959 179 F CB 0.762 39.755 39.000 -0.012 0.000 1.297 179 F HN -0.381 nan 8.300 nan 0.000 0.441 180 I N 2.396 123.086 120.570 0.201 0.000 2.355 180 I HA 0.351 4.524 4.170 0.005 0.000 0.288 180 I C -0.515 175.716 176.117 0.191 0.000 0.999 180 I CA -0.767 60.596 61.300 0.106 0.000 1.163 180 I CB 1.879 39.897 38.000 0.031 0.000 1.316 180 I HN 0.613 nan 8.210 nan 0.000 0.454 181 S N 7.206 123.032 115.700 0.211 0.000 2.416 181 S HA 0.397 4.870 4.470 0.005 0.000 0.287 181 S C -0.034 174.633 174.600 0.113 0.000 1.139 181 S CA -0.503 57.838 58.200 0.236 0.000 1.058 181 S CB 0.344 63.763 63.200 0.364 0.000 0.967 181 S HN 0.390 nan 8.310 nan 0.000 0.495 182 L N 4.425 125.690 121.223 0.070 0.000 2.313 182 L HA 0.279 4.621 4.340 0.005 0.000 0.282 182 L C 0.042 176.848 176.870 -0.107 0.000 1.092 182 L CA -0.351 54.481 54.840 -0.015 0.000 0.831 182 L CB 0.580 42.645 42.059 0.010 0.000 1.159 182 L HN 0.554 nan 8.230 nan 0.000 0.442 183 L N 4.569 125.662 121.223 -0.217 0.000 2.437 183 L HA 0.061 4.404 4.340 0.005 0.000 0.243 183 L C 0.872 177.319 176.870 -0.705 0.000 1.346 183 L CA -0.187 54.316 54.840 -0.561 0.000 1.233 183 L CB -0.581 41.263 42.059 -0.358 0.000 1.436 183 L HN 0.665 nan 8.230 nan 0.000 0.416 184 T N -2.306 111.918 114.554 -0.551 0.000 3.792 184 T HA 0.067 4.420 4.350 0.005 0.000 0.233 184 T C 0.278 174.718 174.700 -0.433 0.000 0.860 184 T CA -0.175 61.667 62.100 -0.430 0.000 0.915 184 T CB -0.870 67.969 68.868 -0.048 0.000 1.216 184 T HN 0.518 nan 8.240 nan 0.000 0.664 185 Y N -2.449 117.643 120.300 -0.346 0.000 2.830 185 Y HA 0.584 5.137 4.550 0.005 0.000 0.248 185 Y C -0.143 175.760 175.900 0.006 0.000 1.119 185 Y CA -1.856 56.148 58.100 -0.161 0.000 1.164 185 Y CB -0.429 38.047 38.460 0.027 0.000 1.237 185 Y HN 0.185 nan 8.280 nan 0.000 0.598 186 D N -0.156 120.149 120.400 -0.159 0.000 2.623 186 D HA 0.259 4.902 4.640 0.005 0.000 0.252 186 D C 0.765 177.135 176.300 0.117 0.000 1.294 186 D CA -0.036 54.023 54.000 0.098 0.000 0.824 186 D CB -0.104 40.763 40.800 0.112 0.000 1.070 186 D HN 0.159 nan 8.370 nan 0.000 0.487 187 F N 0.130 120.248 119.950 0.280 0.000 2.163 187 F HA 0.038 4.567 4.527 0.004 0.000 0.297 187 F C 1.533 177.474 175.800 0.236 0.000 1.094 187 F CA 0.729 58.864 58.000 0.226 0.000 1.290 187 F CB -0.556 38.547 39.000 0.171 0.000 1.017 187 F HN 0.172 nan 8.300 nan 0.000 0.483 188 H N 0.751 120.061 119.070 0.400 0.000 2.911 188 H HA 0.304 4.862 4.556 0.005 0.000 0.273 188 H C 0.561 176.015 175.328 0.210 0.000 1.157 188 H CA -0.149 56.035 56.048 0.227 0.000 1.402 188 H CB 0.202 30.103 29.762 0.231 0.000 1.463 188 H HN 0.200 nan 8.280 nan 0.000 0.475 189 G N 2.295 111.085 108.800 -0.018 0.000 2.630 189 G HA2 0.118 4.080 3.960 0.005 0.000 0.236 189 G HA3 0.118 4.080 3.960 0.005 0.000 0.236 189 G C 1.064 176.045 174.900 0.135 0.000 1.248 189 G CA 0.107 45.343 45.100 0.227 0.000 0.844 189 G HN 0.779 nan 8.290 nan 0.000 0.588 190 A N 1.744 124.728 122.820 0.273 0.000 1.940 190 A HA -0.077 4.245 4.320 0.005 0.000 0.219 190 A C 1.941 179.653 177.584 0.214 0.000 1.176 190 A CA 2.009 54.177 52.037 0.218 0.000 0.631 190 A CB -0.804 18.315 19.000 0.198 0.000 0.814 190 A HN 0.929 nan 8.150 nan 0.000 0.446 191 W N 0.369 121.695 121.300 0.044 0.000 1.787 191 W HA -0.124 4.540 4.660 0.005 0.000 0.294 191 W C 0.752 177.273 176.519 0.003 0.000 1.013 191 W CA 0.920 58.273 57.345 0.013 0.000 0.965 191 W CB -1.521 27.932 29.460 -0.012 0.000 1.066 191 W HN 0.095 nan 8.180 nan 0.000 0.517 192 R N 2.245 122.548 120.500 -0.328 0.000 2.919 192 R HA -0.111 4.232 4.340 0.005 0.000 0.271 192 R C 0.203 176.357 176.300 -0.244 0.000 0.995 192 R CA 0.504 56.368 56.100 -0.394 0.000 1.158 192 R CB -0.339 29.411 30.300 -0.916 0.000 1.071 192 R HN 0.489 nan 8.270 nan 0.000 0.476 193 Q N -0.639 119.040 119.800 -0.200 0.000 2.849 193 Q HA 0.387 4.730 4.340 0.005 0.000 0.289 193 Q C -1.166 174.676 176.000 -0.264 0.000 1.012 193 Q CA -0.520 55.166 55.803 -0.196 0.000 0.899 193 Q CB 1.048 29.724 28.738 -0.103 0.000 1.235 193 Q HN 0.495 nan 8.270 nan 0.000 0.457 194 T N -1.877 112.452 114.554 -0.374 0.000 3.193 194 T HA 0.324 4.677 4.350 0.005 0.000 0.332 194 T C -0.263 173.993 174.700 -0.741 0.000 1.208 194 T CA -0.806 61.035 62.100 -0.431 0.000 1.080 194 T CB 1.166 69.859 68.868 -0.292 0.000 1.180 194 T HN 0.193 nan 8.240 nan 0.000 0.469 195 V N 1.980 121.342 119.914 -0.919 0.000 2.788 195 V HA 0.561 4.684 4.120 0.005 0.000 0.307 195 V C 1.005 176.383 176.094 -1.193 0.000 1.069 195 V CA 1.394 62.877 62.300 -1.362 0.000 1.173 195 V CB 0.864 31.726 31.823 -1.603 0.000 0.925 195 V HN 1.374 nan 8.190 nan 0.000 0.492 196 G N 2.986 111.104 108.800 -1.137 0.000 2.596 196 G HA2 0.296 4.258 3.960 0.005 0.000 0.296 196 G HA3 0.296 4.258 3.960 0.005 0.000 0.296 196 G C -1.490 173.482 174.900 0.120 0.000 1.513 196 G CA -0.757 43.980 45.100 -0.605 0.000 0.851 196 G HN 0.690 nan 8.290 nan 0.000 0.548 197 H N 0.656 119.957 119.070 0.384 0.000 2.767 197 H HA 0.162 4.721 4.556 0.005 0.000 0.316 197 H C 1.698 177.277 175.328 0.417 0.000 1.059 197 H CA 0.584 56.937 56.048 0.508 0.000 1.461 197 H CB 1.048 31.122 29.762 0.519 0.000 1.475 197 H HN 0.834 nan 8.280 nan 0.000 0.531 198 H N 1.185 120.570 119.070 0.526 0.000 2.495 198 H HA 0.003 4.562 4.556 0.005 0.000 0.287 198 H C 0.574 176.196 175.328 0.490 0.000 1.033 198 H CA 0.742 57.075 56.048 0.474 0.000 1.307 198 H CB 0.428 30.378 29.762 0.314 0.000 1.401 198 H HN 0.305 nan 8.280 nan 0.000 0.555 199 S N 0.463 116.184 115.700 0.034 0.000 2.327 199 S HA 0.321 4.794 4.470 0.005 0.000 0.203 199 S C -2.884 171.666 174.600 -0.084 0.000 1.326 199 S CA -1.407 56.771 58.200 -0.037 0.000 1.248 199 S CB 0.565 63.585 63.200 -0.300 0.000 1.199 199 S HN 0.168 nan 8.310 nan 0.000 0.422 200 P HA 0.113 nan 4.420 nan 0.000 0.271 200 P C 0.797 178.026 177.300 -0.119 0.000 1.216 200 P CA -0.503 62.534 63.100 -0.105 0.000 0.776 200 P CB 1.234 32.929 31.700 -0.010 0.000 0.881 201 L N 3.254 124.350 121.223 -0.212 0.000 2.068 201 L HA 0.190 4.533 4.340 0.005 0.000 0.204 201 L C 0.616 177.156 176.870 -0.550 0.000 1.076 201 L CA 1.776 56.365 54.840 -0.418 0.000 0.753 201 L CB -0.635 41.113 42.059 -0.517 0.000 0.910 201 L HN 0.198 nan 8.230 nan 0.000 0.439 202 F N -0.764 119.113 119.950 -0.121 0.000 2.629 202 F HA 0.391 4.921 4.527 0.004 0.000 0.386 202 F C 1.820 177.559 175.800 -0.102 0.000 1.135 202 F CA -0.563 57.379 58.000 -0.096 0.000 1.116 202 F CB 0.475 39.440 39.000 -0.058 0.000 1.426 202 F HN -0.195 nan 8.300 nan 0.000 0.501 203 R N 0.641 121.263 120.500 0.203 0.000 2.237 203 R HA 0.234 4.577 4.340 0.005 0.000 0.219 203 R C 0.549 176.823 176.300 -0.043 0.000 1.080 203 R CA 0.698 56.810 56.100 0.020 0.000 0.995 203 R CB -0.799 29.508 30.300 0.011 0.000 0.875 203 R HN 0.787 nan 8.270 nan 0.000 0.462 204 G N 2.295 111.087 108.800 -0.014 0.000 2.438 204 G HA2 -0.254 3.709 3.960 0.005 0.000 0.272 204 G HA3 -0.254 3.709 3.960 0.005 0.000 0.272 204 G C -0.295 174.556 174.900 -0.081 0.000 0.991 204 G CA 0.192 45.251 45.100 -0.070 0.000 1.348 204 G HN 0.327 nan 8.290 nan 0.000 0.483 205 N N 0.007 118.671 118.700 -0.061 0.000 2.313 205 N HA -0.141 4.601 4.740 0.005 0.000 0.196 205 N C 1.955 177.425 175.510 -0.066 0.000 0.995 205 N CA 1.670 54.684 53.050 -0.061 0.000 0.899 205 N CB 0.023 38.482 38.487 -0.047 0.000 0.977 205 N HN 0.516 nan 8.380 nan 0.000 0.451 206 S N -0.150 115.505 115.700 -0.076 0.000 2.699 206 S HA 0.146 4.619 4.470 0.005 0.000 0.251 206 S C -1.113 173.423 174.600 -0.106 0.000 1.179 206 S CA -0.408 57.745 58.200 -0.080 0.000 1.200 206 S CB -0.369 62.788 63.200 -0.072 0.000 0.848 206 S HN 0.148 nan 8.310 nan 0.000 0.472 207 D N -0.282 120.052 120.400 -0.109 0.000 2.614 207 D HA 0.394 5.037 4.640 0.005 0.000 0.203 207 D C -0.060 176.160 176.300 -0.135 0.000 1.312 207 D CA -0.291 53.634 54.000 -0.126 0.000 0.889 207 D CB 1.118 41.828 40.800 -0.149 0.000 1.615 207 D HN 0.120 nan 8.370 nan 0.000 0.567 208 A N 1.907 124.650 122.820 -0.128 0.000 2.303 208 A HA 0.350 4.673 4.320 0.005 0.000 0.217 208 A C 0.924 178.399 177.584 -0.181 0.000 1.205 208 A CA 0.108 52.061 52.037 -0.139 0.000 0.875 208 A CB 0.438 19.376 19.000 -0.102 0.000 0.910 208 A HN 0.294 nan 8.150 nan 0.000 0.501 209 S N -0.571 115.019 115.700 -0.182 0.000 2.690 209 S HA 0.553 5.026 4.470 0.005 0.000 0.291 209 S C 0.603 175.023 174.600 -0.301 0.000 1.138 209 S CA 0.410 58.487 58.200 -0.206 0.000 1.013 209 S CB 0.880 64.010 63.200 -0.117 0.000 1.053 209 S HN 1.503 nan 8.310 nan 0.000 0.539 213 F N 0.828 120.395 119.950 -0.637 0.000 2.693 213 F HA 0.472 5.002 4.527 0.005 0.000 0.303 213 F C 0.355 175.882 175.800 -0.454 0.000 1.143 213 F CA -0.160 57.360 58.000 -0.800 0.000 1.389 213 F CB 0.562 39.214 39.000 -0.581 0.000 1.060 213 F HN -0.047 nan 8.300 nan 0.000 0.535 214 S N 1.259 116.690 115.700 -0.449 0.000 2.560 214 S HA 0.286 4.759 4.470 0.005 0.000 0.227 214 S C -0.312 173.597 174.600 -1.151 0.000 1.280 214 S CA -0.601 57.125 58.200 -0.789 0.000 1.260 214 S CB -0.799 62.209 63.200 -0.320 0.000 1.002 214 S HN 0.550 nan 8.310 nan 0.000 0.509 215 N N -1.026 116.974 118.700 -1.167 0.000 2.823 215 N HA 0.612 5.355 4.740 0.005 0.000 0.251 215 N C 0.526 175.931 175.510 -0.174 0.000 1.392 215 N CA -0.739 51.946 53.050 -0.608 0.000 0.864 215 N CB 0.362 38.702 38.487 -0.244 0.000 1.481 215 N HN -0.078 nan 8.380 nan 0.000 0.508 216 A N 0.107 122.987 122.820 0.100 0.000 1.883 216 A HA -0.235 4.088 4.320 0.005 0.000 0.217 216 A C 1.654 179.223 177.584 -0.024 0.000 1.186 216 A CA 2.327 54.421 52.037 0.095 0.000 0.624 216 A CB -1.295 17.647 19.000 -0.097 0.000 0.822 216 A HN 0.926 nan 8.150 nan 0.000 0.444 217 D N -2.033 118.252 120.400 -0.191 0.000 2.116 217 D HA -0.258 4.385 4.640 0.005 0.000 0.193 217 D C 1.762 178.159 176.300 0.162 0.000 0.998 217 D CA 1.950 55.935 54.000 -0.026 0.000 0.836 217 D CB -0.276 40.529 40.800 0.008 0.000 0.951 217 D HN 0.524 nan 8.370 nan 0.000 0.449 218 Y N 0.685 121.010 120.300 0.042 0.000 2.133 218 Y HA -0.081 4.471 4.550 0.005 0.000 0.287 218 Y C 2.254 178.225 175.900 0.120 0.000 1.134 218 Y CA 1.912 60.059 58.100 0.079 0.000 1.133 218 Y CB -0.881 37.591 38.460 0.020 0.000 0.987 218 Y HN 0.059 nan 8.280 nan 0.000 0.502 219 A N -0.446 122.474 122.820 0.167 0.000 1.927 219 A HA -0.243 4.080 4.320 0.005 0.000 0.220 219 A C 2.356 179.996 177.584 0.093 0.000 1.185 219 A CA 2.429 54.565 52.037 0.164 0.000 0.639 219 A CB -1.462 17.725 19.000 0.311 0.000 0.820 219 A HN 0.386 nan 8.150 nan 0.000 0.451 220 V N -0.384 119.588 119.914 0.098 0.000 2.270 220 V HA -0.198 3.925 4.120 0.005 0.000 0.245 220 V C 2.748 178.866 176.094 0.041 0.000 1.043 220 V CA 2.324 64.680 62.300 0.094 0.000 1.014 220 V CB -0.773 31.155 31.823 0.175 0.000 0.645 220 V HN 0.581 nan 8.190 nan 0.000 0.447 221 S N -1.199 114.517 115.700 0.027 0.000 2.442 221 S HA -0.215 4.258 4.470 0.005 0.000 0.236 221 S C 1.806 176.367 174.600 -0.065 0.000 1.007 221 S CA 1.539 59.732 58.200 -0.011 0.000 0.965 221 S CB -0.426 62.782 63.200 0.012 0.000 0.773 221 S HN 0.674 nan 8.310 nan 0.000 0.504 222 Y N 1.442 121.566 120.300 -0.292 0.000 2.337 222 Y HA 0.128 4.681 4.550 0.005 0.000 0.293 222 Y C 2.062 177.867 175.900 -0.159 0.000 1.123 222 Y CA 0.910 58.826 58.100 -0.308 0.000 1.201 222 Y CB -0.182 38.005 38.460 -0.455 0.000 1.011 222 Y HN 0.137 nan 8.280 nan 0.000 0.545 223 M N -0.856 118.683 119.600 -0.102 0.000 2.288 223 M HA -0.080 4.403 4.480 0.005 0.000 0.266 223 M C 1.988 178.210 176.300 -0.129 0.000 1.072 223 M CA 1.082 56.303 55.300 -0.131 0.000 1.132 223 M CB -0.662 31.911 32.600 -0.046 0.000 1.386 223 M HN 0.323 nan 8.290 nan 0.000 0.432 224 L N -0.924 120.245 121.223 -0.090 0.000 2.095 224 L HA -0.146 4.197 4.340 0.005 0.000 0.204 224 L C 2.759 179.568 176.870 -0.102 0.000 1.080 224 L CA 0.699 55.496 54.840 -0.071 0.000 0.759 224 L CB -0.695 41.341 42.059 -0.038 0.000 0.914 224 L HN 0.231 nan 8.230 nan 0.000 0.439 225 R N 0.949 121.368 120.500 -0.134 0.000 2.070 225 R HA -0.139 4.204 4.340 0.005 0.000 0.233 225 R C 2.095 178.275 176.300 -0.200 0.000 1.137 225 R CA 1.568 57.579 56.100 -0.148 0.000 0.945 225 R CB -0.926 29.278 30.300 -0.160 0.000 0.845 225 R HN 0.202 nan 8.270 nan 0.000 0.430 226 L N -0.108 120.923 121.223 -0.319 0.000 2.450 226 L HA -0.111 4.232 4.340 0.005 0.000 0.225 226 L C 1.244 178.006 176.870 -0.179 0.000 1.145 226 L CA 2.215 56.871 54.840 -0.307 0.000 0.801 226 L CB -1.059 40.756 42.059 -0.407 0.000 0.924 226 L HN 0.683 nan 8.230 nan 0.000 0.447 227 G N -2.027 106.689 108.800 -0.139 0.000 2.192 227 G HA2 -0.161 3.802 3.960 0.005 0.000 0.193 227 G HA3 -0.161 3.802 3.960 0.005 0.000 0.193 227 G C 0.490 175.343 174.900 -0.079 0.000 0.999 227 G CA 0.044 45.086 45.100 -0.096 0.000 0.659 227 G HN 0.638 nan 8.290 nan 0.000 0.503 228 A N 1.664 124.435 122.820 -0.082 0.000 2.401 228 A HA 0.689 5.012 4.320 0.005 0.000 0.259 228 A C -1.503 176.058 177.584 -0.038 0.000 1.103 228 A CA -0.717 51.285 52.037 -0.057 0.000 0.789 228 A CB 0.400 19.365 19.000 -0.058 0.000 1.035 228 A HN 0.245 nan 8.150 nan 0.000 0.491 229 P HA 0.301 nan 4.420 nan 0.000 0.284 229 P C 0.723 178.026 177.300 0.004 0.000 1.253 229 P CA 0.136 63.228 63.100 -0.013 0.000 0.800 229 P CB 1.628 33.321 31.700 -0.012 0.000 0.961 230 A N 4.717 127.540 122.820 0.005 0.000 1.940 230 A HA -0.280 4.043 4.320 0.005 0.000 0.221 230 A C 1.579 179.183 177.584 0.033 0.000 1.190 230 A CA 2.542 54.591 52.037 0.019 0.000 0.647 230 A CB -1.744 17.264 19.000 0.013 0.000 0.821 230 A HN 0.755 nan 8.150 nan 0.000 0.457 231 N N -1.090 117.624 118.700 0.024 0.000 2.515 231 N HA 0.000 4.743 4.740 0.005 0.000 0.191 231 N C 0.790 176.330 175.510 0.050 0.000 1.182 231 N CA 0.976 54.043 53.050 0.028 0.000 0.879 231 N CB -0.070 38.423 38.487 0.009 0.000 0.984 231 N HN 0.553 nan 8.380 nan 0.000 0.453 232 K N -0.362 120.075 120.400 0.061 0.000 2.402 232 K HA 0.265 4.587 4.320 0.005 0.000 0.204 232 K C -0.349 176.326 176.600 0.124 0.000 1.056 232 K CA -0.192 56.157 56.287 0.104 0.000 1.069 232 K CB 0.786 33.331 32.500 0.074 0.000 0.888 232 K HN 0.184 nan 8.250 nan 0.000 0.546 233 L N 2.035 123.313 121.223 0.091 0.000 2.289 233 L HA 0.361 4.704 4.340 0.005 0.000 0.285 233 L C -0.708 176.224 176.870 0.103 0.000 1.049 233 L CA -0.724 54.171 54.840 0.092 0.000 0.804 233 L CB 1.715 43.811 42.059 0.062 0.000 1.195 233 L HN -0.211 nan 8.230 nan 0.000 0.428 234 V N 5.053 125.041 119.914 0.124 0.000 2.531 234 V HA 0.344 4.467 4.120 0.005 0.000 0.301 234 V C -0.051 176.115 176.094 0.120 0.000 1.034 234 V CA -0.490 61.878 62.300 0.113 0.000 0.865 234 V CB 2.038 33.931 31.823 0.117 0.000 0.995 234 V HN 0.755 nan 8.190 nan 0.000 0.424 235 M N 4.076 123.741 119.600 0.109 0.000 2.108 235 M HA 0.594 5.077 4.480 0.005 0.000 0.354 235 M C 0.637 177.017 176.300 0.134 0.000 1.229 235 M CA -0.202 55.162 55.300 0.107 0.000 1.081 235 M CB 0.775 33.438 32.600 0.105 0.000 1.606 235 M HN 0.810 nan 8.290 nan 0.000 0.467 236 G N 6.273 115.152 108.800 0.132 0.000 2.365 236 G HA2 0.427 4.390 3.960 0.005 0.000 0.249 236 G HA3 0.427 4.390 3.960 0.005 0.000 0.249 236 G C -0.669 174.438 174.900 0.345 0.000 1.288 236 G CA -0.471 44.788 45.100 0.265 0.000 0.887 236 G HN 0.810 nan 8.290 nan 0.000 0.524 237 I N 4.901 125.700 120.570 0.381 0.000 2.418 237 I HA 0.268 4.440 4.170 0.005 0.000 0.287 237 I C -2.035 174.201 176.117 0.197 0.000 1.008 237 I CA -2.358 59.093 61.300 0.250 0.000 1.104 237 I CB 3.013 41.089 38.000 0.128 0.000 1.264 237 I HN 0.342 nan 8.210 nan 0.000 0.438 238 P HA 0.077 nan 4.420 nan 0.000 0.275 238 P C 0.005 177.231 177.300 -0.123 0.000 1.227 238 P CA -0.074 62.865 63.100 -0.268 0.000 0.781 238 P CB 1.500 32.816 31.700 -0.639 0.000 0.906 239 T N 2.284 116.863 114.554 0.043 0.000 3.174 239 T HA 0.331 4.683 4.350 0.005 0.000 0.269 239 T C -0.093 174.727 174.700 0.200 0.000 1.017 239 T CA -0.205 61.948 62.100 0.090 0.000 0.899 239 T CB -0.725 68.227 68.868 0.139 0.000 1.077 239 T HN 0.422 nan 8.240 nan 0.000 0.552 240 F N -1.344 118.650 119.950 0.075 0.000 2.691 240 F HA 0.905 5.434 4.527 0.004 0.000 0.334 240 F C 0.025 175.865 175.800 0.067 0.000 1.107 240 F CA -1.658 56.366 58.000 0.040 0.000 0.991 240 F CB 0.638 39.623 39.000 -0.024 0.000 1.400 240 F HN -0.122 nan 8.300 nan 0.000 0.503 241 G N 0.225 109.102 108.800 0.128 0.000 2.537 241 G HA2 0.641 4.604 3.960 0.005 0.000 0.308 241 G HA3 0.641 4.604 3.960 0.005 0.000 0.308 241 G C -2.029 172.777 174.900 -0.156 0.000 1.237 241 G CA -1.306 43.769 45.100 -0.041 0.000 0.968 241 G HN 0.765 nan 8.290 nan 0.000 0.481 242 R N -0.071 120.210 120.500 -0.365 0.000 2.387 242 R HA 0.579 4.922 4.340 0.005 0.000 0.314 242 R C 0.179 176.168 176.300 -0.518 0.000 0.958 242 R CA -0.296 55.542 56.100 -0.437 0.000 0.846 242 R CB 1.456 31.456 30.300 -0.500 0.000 1.147 242 R HN 0.725 nan 8.270 nan 0.000 0.447 243 S N 2.415 117.767 115.700 -0.579 0.000 2.621 243 S HA 0.745 5.218 4.470 0.005 0.000 0.302 243 S C -0.815 173.347 174.600 -0.731 0.000 1.093 243 S CA -0.647 57.240 58.200 -0.521 0.000 1.017 243 S CB 1.227 64.245 63.200 -0.304 0.000 1.077 243 S HN 0.309 nan 8.310 nan 0.000 0.517 244 F N -0.574 119.451 119.950 0.125 0.000 2.601 244 F HA 0.455 4.984 4.527 0.003 0.000 0.309 244 F C 0.058 175.925 175.800 0.112 0.000 1.089 244 F CA -0.751 57.308 58.000 0.099 0.000 0.940 244 F CB 2.129 41.173 39.000 0.073 0.000 1.273 244 F HN 0.513 nan 8.300 nan 0.000 0.450 245 T N 4.122 118.837 114.554 0.268 0.000 2.727 245 T HA 0.451 4.804 4.350 0.005 0.000 0.298 245 T C 0.227 175.019 174.700 0.153 0.000 0.942 245 T CA -0.472 61.737 62.100 0.182 0.000 0.997 245 T CB 0.115 69.056 68.868 0.122 0.000 0.917 245 T HN 0.313 nan 8.240 nan 0.000 0.487 246 L N 2.256 123.571 121.223 0.154 0.000 2.506 246 L HA 0.202 4.545 4.340 0.005 0.000 0.281 246 L C 1.370 178.270 176.870 0.050 0.000 1.228 246 L CA -0.303 54.591 54.840 0.089 0.000 0.850 246 L CB 0.302 42.431 42.059 0.116 0.000 1.110 246 L HN 0.740 nan 8.230 nan 0.000 0.496 247 A N 1.739 124.564 122.820 0.008 0.000 2.348 247 A HA 0.321 4.644 4.320 0.005 0.000 0.224 247 A C 0.387 177.973 177.584 0.005 0.000 1.227 247 A CA 0.540 52.580 52.037 0.004 0.000 0.885 247 A CB 0.055 19.044 19.000 -0.019 0.000 0.933 247 A HN 0.736 nan 8.150 nan 0.000 0.506 248 S N -2.035 113.672 115.700 0.011 0.000 2.597 248 S HA 0.247 4.719 4.470 0.005 0.000 0.274 248 S C 0.349 174.970 174.600 0.034 0.000 1.132 248 S CA 0.278 58.488 58.200 0.016 0.000 0.835 248 S CB 0.323 63.522 63.200 -0.002 0.000 1.092 248 S HN 0.868 nan 8.310 nan 0.000 0.457 249 S N -0.120 115.605 115.700 0.042 0.000 2.641 249 S HA -0.006 4.467 4.470 0.005 0.000 0.239 249 S C 0.469 175.109 174.600 0.066 0.000 0.972 249 S CA 0.553 58.791 58.200 0.062 0.000 0.954 249 S CB -0.733 62.500 63.200 0.054 0.000 0.767 249 S HN 0.776 nan 8.310 nan 0.000 0.539 250 K N 1.054 121.479 120.400 0.041 0.000 2.349 250 K HA 0.234 4.557 4.320 0.005 0.000 0.288 250 K C 0.856 177.490 176.600 0.057 0.000 1.058 250 K CA 0.100 56.406 56.287 0.031 0.000 0.953 250 K CB 0.576 33.069 32.500 -0.012 0.000 0.997 250 K HN 0.052 nan 8.250 nan 0.000 0.477 251 T N 2.729 117.353 114.554 0.117 0.000 3.046 251 T HA -0.017 4.335 4.350 0.005 0.000 0.242 251 T C -0.457 174.375 174.700 0.221 0.000 1.018 251 T CA 0.557 62.800 62.100 0.238 0.000 1.131 251 T CB -0.148 68.924 68.868 0.341 0.000 0.904 251 T HN 0.880 nan 8.240 nan 0.000 0.459 252 D N 1.361 121.850 120.400 0.147 0.000 2.300 252 D HA 0.108 4.751 4.640 0.005 0.000 0.235 252 D C 0.160 176.483 176.300 0.040 0.000 1.338 252 D CA -0.442 53.640 54.000 0.136 0.000 0.903 252 D CB -0.039 40.811 40.800 0.083 0.000 1.180 252 D HN 0.034 nan 8.370 nan 0.000 0.485 253 V N 0.345 120.312 119.914 0.087 0.000 2.843 253 V HA 0.236 4.359 4.120 0.005 0.000 0.305 253 V C 1.889 177.914 176.094 -0.114 0.000 1.120 253 V CA 1.403 63.696 62.300 -0.012 0.000 1.254 253 V CB -0.177 31.642 31.823 -0.006 0.000 0.901 253 V HN 1.009 nan 8.190 nan 0.000 0.503 254 G N 2.748 111.424 108.800 -0.207 0.000 2.363 254 G HA2 -0.151 3.811 3.960 0.005 0.000 0.238 254 G HA3 -0.151 3.811 3.960 0.005 0.000 0.238 254 G C 0.689 175.446 174.900 -0.238 0.000 1.062 254 G CA 0.070 45.047 45.100 -0.206 0.000 0.629 254 G HN 2.090 nan 8.290 nan 0.000 0.514 255 A N 2.449 125.129 122.820 -0.235 0.000 2.641 255 A HA 0.386 4.709 4.320 0.005 0.000 0.228 255 A C -0.631 176.792 177.584 -0.268 0.000 1.049 255 A CA 1.253 53.156 52.037 -0.222 0.000 0.779 255 A CB -0.159 18.703 19.000 -0.229 0.000 0.947 255 A HN 0.675 nan 8.150 nan 0.000 0.498 256 P HA 0.515 nan 4.420 nan 0.000 0.276 256 P C -0.814 176.371 177.300 -0.192 0.000 1.252 256 P CA -0.261 62.732 63.100 -0.179 0.000 0.802 256 P CB 0.961 32.596 31.700 -0.108 0.000 1.035 257 I N 1.197 121.659 120.570 -0.180 0.000 2.569 257 I HA 0.068 4.240 4.170 0.005 0.000 0.290 257 I C 1.499 177.577 176.117 -0.065 0.000 1.088 257 I CA -0.362 60.847 61.300 -0.151 0.000 1.047 257 I CB 1.722 39.550 38.000 -0.287 0.000 1.237 257 I HN 0.439 nan 8.210 nan 0.000 0.421 258 S N 4.290 119.984 115.700 -0.011 0.000 2.470 258 S HA 0.304 4.777 4.470 0.005 0.000 0.225 258 S C 0.691 175.313 174.600 0.037 0.000 1.006 258 S CA 0.869 59.077 58.200 0.014 0.000 0.934 258 S CB 0.310 63.527 63.200 0.029 0.000 0.778 258 S HN 1.034 nan 8.310 nan 0.000 0.517 259 G N 0.334 109.175 108.800 0.068 0.000 2.345 259 G HA2 0.359 4.322 3.960 0.005 0.000 0.285 259 G HA3 0.359 4.322 3.960 0.005 0.000 0.285 259 G C -3.501 171.514 174.900 0.191 0.000 1.297 259 G CA -0.574 44.590 45.100 0.106 0.000 0.875 259 G HN 0.186 nan 8.290 nan 0.000 0.506 260 P HA 0.449 nan 4.420 nan 0.000 0.274 260 P C 0.648 177.998 177.300 0.084 0.000 1.246 260 P CA 0.385 63.566 63.100 0.135 0.000 0.795 260 P CB 0.629 32.362 31.700 0.055 0.000 1.006 261 G N 0.484 109.294 108.800 0.016 0.000 2.572 261 G HA2 0.472 4.435 3.960 0.005 0.000 0.261 261 G HA3 0.472 4.435 3.960 0.005 0.000 0.261 261 G C 0.007 174.909 174.900 0.003 0.000 1.197 261 G CA -0.761 44.351 45.100 0.020 0.000 0.870 261 G HN 0.562 nan 8.290 nan 0.000 0.548 262 I N -0.736 119.848 120.570 0.024 0.000 2.892 262 I HA 0.299 4.472 4.170 0.005 0.000 0.287 262 I C -2.219 173.895 176.117 -0.006 0.000 1.205 262 I CA -1.559 59.752 61.300 0.018 0.000 1.409 262 I CB -0.274 37.748 38.000 0.037 0.000 1.367 262 I HN 0.152 nan 8.210 nan 0.000 0.597 263 P HA 0.134 nan 4.420 nan 0.000 0.266 263 P C 0.127 177.415 177.300 -0.019 0.000 1.193 263 P CA 0.031 63.121 63.100 -0.017 0.000 0.770 263 P CB 0.309 32.006 31.700 -0.005 0.000 0.836 264 G N 1.573 110.356 108.800 -0.028 0.000 2.503 264 G HA2 0.035 3.997 3.960 0.005 0.000 0.257 264 G HA3 0.035 3.997 3.960 0.005 0.000 0.257 264 G C 0.846 175.735 174.900 -0.018 0.000 1.214 264 G CA -0.424 44.661 45.100 -0.025 0.000 0.839 264 G HN 0.432 nan 8.290 nan 0.000 0.559 265 R N 0.957 121.416 120.500 -0.068 0.000 2.115 265 R HA -0.014 4.329 4.340 0.005 0.000 0.230 265 R C 1.508 177.682 176.300 -0.211 0.000 1.111 265 R CA 1.249 57.232 56.100 -0.195 0.000 0.976 265 R CB -0.119 29.968 30.300 -0.354 0.000 0.870 265 R HN 0.660 nan 8.270 nan 0.000 0.445 266 F N -1.515 118.498 119.950 0.104 0.000 2.383 266 F HA 0.077 4.608 4.527 0.007 0.000 0.287 266 F C 2.506 178.378 175.800 0.120 0.000 1.069 266 F CA 0.494 58.585 58.000 0.151 0.000 1.402 266 F CB -0.350 38.808 39.000 0.263 0.000 1.116 266 F HN -0.095 nan 8.300 nan 0.000 0.549 267 T N -0.271 114.437 114.554 0.258 0.000 2.746 267 T HA -0.172 4.181 4.350 0.005 0.000 0.267 267 T C 0.999 175.760 174.700 0.102 0.000 1.039 267 T CA 1.207 63.384 62.100 0.128 0.000 1.142 267 T CB -0.298 68.575 68.868 0.009 0.000 0.866 267 T HN 0.108 nan 8.240 nan 0.000 0.444 268 K N 1.183 121.627 120.400 0.073 0.000 2.975 268 K HA -0.192 4.131 4.320 0.005 0.000 0.257 268 K C -0.100 176.518 176.600 0.030 0.000 1.005 268 K CA 0.549 56.866 56.287 0.051 0.000 0.738 268 K CB -0.930 31.616 32.500 0.076 0.000 1.236 268 K HN 0.558 nan 8.250 nan 0.000 0.483 269 E N 1.029 121.232 120.200 0.005 0.000 2.234 269 E HA 0.239 4.592 4.350 0.005 0.000 0.266 269 E C -1.007 175.567 176.600 -0.044 0.000 0.877 269 E CA -0.833 55.554 56.400 -0.021 0.000 0.758 269 E CB 1.376 31.056 29.700 -0.033 0.000 1.170 269 E HN 0.083 nan 8.360 nan 0.000 0.415 270 K N 1.884 122.259 120.400 -0.041 0.000 2.350 270 K HA 0.224 4.547 4.320 0.005 0.000 0.279 270 K C 0.622 177.178 176.600 -0.074 0.000 1.027 270 K CA 1.311 57.572 56.287 -0.044 0.000 0.969 270 K CB 0.480 32.967 32.500 -0.021 0.000 0.954 270 K HN 0.805 nan 8.250 nan 0.000 0.474 271 G N 3.015 111.757 108.800 -0.096 0.000 2.179 271 G HA2 -0.264 3.699 3.960 0.005 0.000 0.260 271 G HA3 -0.264 3.699 3.960 0.005 0.000 0.260 271 G C -0.103 174.677 174.900 -0.200 0.000 0.977 271 G CA 0.225 45.230 45.100 -0.157 0.000 0.641 271 G HN 0.540 nan 8.290 nan 0.000 0.533 272 I N -0.090 120.381 120.570 -0.164 0.000 2.769 272 I HA 0.753 4.926 4.170 0.005 0.000 0.298 272 I C -0.247 175.786 176.117 -0.141 0.000 1.128 272 I CA -0.909 60.296 61.300 -0.159 0.000 1.031 272 I CB 2.152 40.036 38.000 -0.193 0.000 1.235 272 I HN 0.033 nan 8.210 nan 0.000 0.423 273 L N 4.353 125.503 121.223 -0.121 0.000 2.482 273 L HA 0.688 5.030 4.340 0.005 0.000 0.263 273 L C -0.353 176.435 176.870 -0.137 0.000 0.957 273 L CA -0.802 53.942 54.840 -0.160 0.000 0.836 273 L CB 2.016 43.934 42.059 -0.236 0.000 1.324 273 L HN 0.677 nan 8.230 nan 0.000 0.406 274 A N 1.204 123.856 122.820 -0.280 0.000 2.366 274 A HA 0.116 4.439 4.320 0.005 0.000 0.249 274 A C 0.391 177.793 177.584 -0.303 0.000 1.084 274 A CA 0.160 51.967 52.037 -0.383 0.000 0.794 274 A CB 0.122 18.510 19.000 -1.021 0.000 1.034 274 A HN 0.766 nan 8.150 nan 0.000 0.491 275 Y N 1.496 121.662 120.300 -0.223 0.000 2.224 275 Y HA -0.298 4.255 4.550 0.005 0.000 0.289 275 Y C 1.951 177.771 175.900 -0.134 0.000 1.146 275 Y CA 2.673 60.708 58.100 -0.109 0.000 1.182 275 Y CB -0.682 37.797 38.460 0.033 0.000 0.983 275 Y HN 0.815 nan 8.280 nan 0.000 0.524 276 Y N -1.086 119.081 120.300 -0.223 0.000 2.497 276 Y HA 0.030 4.583 4.550 0.004 0.000 0.292 276 Y C 1.761 177.401 175.900 -0.432 0.000 1.137 276 Y CA 1.005 58.833 58.100 -0.453 0.000 1.285 276 Y CB -1.067 36.973 38.460 -0.700 0.000 0.991 276 Y HN 0.172 nan 8.280 nan 0.000 0.556 277 E N 0.663 120.606 120.200 -0.429 0.000 2.170 277 E HA -0.002 4.351 4.350 0.005 0.000 0.191 277 E C 1.982 178.490 176.600 -0.152 0.000 0.981 277 E CA 0.832 57.119 56.400 -0.187 0.000 0.830 277 E CB -0.087 29.477 29.700 -0.227 0.000 0.775 277 E HN 0.535 nan 8.360 nan 0.000 0.470 278 I N 0.723 121.121 120.570 -0.288 0.000 2.394 278 I HA -0.271 3.902 4.170 0.005 0.000 0.251 278 I C 2.143 178.074 176.117 -0.311 0.000 1.136 278 I CA 0.482 61.575 61.300 -0.346 0.000 1.425 278 I CB -0.079 37.636 38.000 -0.476 0.000 1.079 278 I HN 0.237 nan 8.210 nan 0.000 0.425 279 c N 0.355 118.733 118.600 -0.369 0.000 2.440 279 c HA -0.171 4.402 4.570 0.005 0.000 0.278 279 c C 2.523 176.493 174.090 -0.200 0.000 1.295 279 c CA 1.286 57.422 56.329 -0.322 0.000 1.738 279 c CB -0.922 41.411 42.510 -0.294 0.000 1.987 279 c HN 0.562 nan 8.230 nan 0.000 0.492 280 D N -0.451 119.941 120.400 -0.014 0.000 2.234 280 D HA -0.115 4.527 4.640 0.005 0.000 0.205 280 D C 1.795 178.143 176.300 0.080 0.000 0.962 280 D CA 0.646 54.724 54.000 0.131 0.000 0.855 280 D CB -0.347 40.606 40.800 0.255 0.000 0.951 280 D HN 0.496 nan 8.370 nan 0.000 0.500 281 F N 0.128 120.001 119.950 -0.128 0.000 2.234 281 F HA -0.041 4.488 4.527 0.004 0.000 0.299 281 F C 1.700 177.389 175.800 -0.185 0.000 1.087 281 F CA 0.548 58.465 58.000 -0.137 0.000 1.340 281 F CB 0.005 38.895 39.000 -0.182 0.000 1.031 281 F HN -0.040 nan 8.300 nan 0.000 0.500 282 L N 0.461 121.642 121.223 -0.069 0.000 2.127 282 L HA -0.204 4.139 4.340 0.005 0.000 0.211 282 L C 0.793 177.514 176.870 -0.248 0.000 1.089 282 L CA 1.186 55.916 54.840 -0.182 0.000 0.757 282 L CB -1.464 40.437 42.059 -0.264 0.000 0.899 282 L HN 0.083 nan 8.230 nan 0.000 0.434 283 H N 0.315 119.321 119.070 -0.107 0.000 3.138 283 H HA 0.282 4.840 4.556 0.004 0.000 0.275 283 H C 1.422 176.654 175.328 -0.160 0.000 0.997 283 H CA 0.683 56.668 56.048 -0.106 0.000 1.460 283 H CB -0.227 29.491 29.762 -0.074 0.000 1.524 283 H HN 0.316 nan 8.280 nan 0.000 0.532 284 G N 2.143 110.929 108.800 -0.023 0.000 2.137 284 G HA2 -0.149 3.814 3.960 0.005 0.000 0.237 284 G HA3 -0.149 3.814 3.960 0.005 0.000 0.237 284 G C 0.251 175.062 174.900 -0.149 0.000 1.002 284 G CA 0.061 45.114 45.100 -0.079 0.000 0.702 284 G HN 0.914 nan 8.290 nan 0.000 0.515 285 A N -0.574 122.146 122.820 -0.167 0.000 2.356 285 A HA 0.905 5.228 4.320 0.005 0.000 0.323 285 A C 0.251 177.759 177.584 -0.128 0.000 1.119 285 A CA 0.240 52.170 52.037 -0.178 0.000 0.790 285 A CB 1.284 20.155 19.000 -0.214 0.000 1.273 285 A HN 0.701 nan 8.150 nan 0.000 0.452 286 T N 2.078 116.549 114.554 -0.138 0.000 2.767 286 T HA 0.534 4.887 4.350 0.005 0.000 0.288 286 T C 0.275 174.714 174.700 -0.435 0.000 0.963 286 T CA 0.024 61.984 62.100 -0.232 0.000 1.019 286 T CB 0.698 69.452 68.868 -0.191 0.000 0.923 286 T HN 0.855 nan 8.240 nan 0.000 0.468 287 T N 1.452 115.740 114.554 -0.442 0.000 2.794 287 T HA 0.565 4.918 4.350 0.005 0.000 0.280 287 T C -0.712 173.602 174.700 -0.642 0.000 0.987 287 T CA -0.930 60.886 62.100 -0.474 0.000 0.993 287 T CB 0.798 69.546 68.868 -0.200 0.000 0.939 287 T HN 0.546 nan 8.240 nan 0.000 0.449 288 H N 1.679 120.409 119.070 -0.566 0.000 2.797 288 H HA 0.688 5.246 4.556 0.004 0.000 0.372 288 H C -0.487 174.390 175.328 -0.752 0.000 1.168 288 H CA -1.007 54.625 56.048 -0.694 0.000 1.163 288 H CB 2.155 31.287 29.762 -1.050 0.000 1.778 288 H HN 0.688 nan 8.280 nan 0.000 0.551 289 R N 1.440 121.763 120.500 -0.295 0.000 2.538 289 R HA 0.310 4.653 4.340 0.005 0.000 0.292 289 R C -1.375 174.934 176.300 0.014 0.000 1.008 289 R CA -0.658 55.327 56.100 -0.191 0.000 0.896 289 R CB 1.037 31.285 30.300 -0.087 0.000 1.187 289 R HN 0.205 nan 8.270 nan 0.000 0.440 290 F N 4.165 124.226 119.950 0.186 0.000 2.467 290 F HA 0.231 4.761 4.527 0.004 0.000 0.362 290 F C 1.647 177.505 175.800 0.097 0.000 1.090 290 F CA -0.574 57.538 58.000 0.186 0.000 1.202 290 F CB 1.174 40.296 39.000 0.204 0.000 1.113 290 F HN 0.578 nan 8.300 nan 0.000 0.541 291 R N 0.024 120.682 120.500 0.262 0.000 2.112 291 R HA 0.022 4.365 4.340 0.005 0.000 0.216 291 R C 1.079 177.465 176.300 0.142 0.000 1.080 291 R CA 0.815 57.009 56.100 0.157 0.000 0.996 291 R CB -0.351 30.012 30.300 0.105 0.000 0.902 291 R HN 0.333 nan 8.270 nan 0.000 0.449 292 D N 1.580 122.058 120.400 0.129 0.000 2.106 292 D HA -0.180 4.463 4.640 0.005 0.000 0.191 292 D C 1.698 178.077 176.300 0.131 0.000 0.997 292 D CA 1.620 55.666 54.000 0.076 0.000 0.834 292 D CB -0.108 40.703 40.800 0.018 0.000 0.956 292 D HN 0.360 nan 8.370 nan 0.000 0.448 293 Q N -0.275 119.607 119.800 0.136 0.000 2.392 293 Q HA 0.114 4.457 4.340 0.005 0.000 0.203 293 Q C -0.305 175.769 176.000 0.122 0.000 0.917 293 Q CA -0.033 55.848 55.803 0.129 0.000 0.939 293 Q CB 0.214 28.977 28.738 0.041 0.000 1.063 293 Q HN 0.249 nan 8.270 nan 0.000 0.516 294 Q N -0.707 119.190 119.800 0.162 0.000 2.454 294 Q HA -0.152 4.191 4.340 0.005 0.000 0.341 294 Q C -0.919 175.090 176.000 0.014 0.000 1.437 294 Q CA 0.528 56.392 55.803 0.103 0.000 0.935 294 Q CB -2.594 26.210 28.738 0.110 0.000 1.164 294 Q HN 0.226 nan 8.270 nan 0.000 0.373 295 V N -3.998 115.939 119.914 0.037 0.000 3.012 295 V HA 0.830 4.953 4.120 0.005 0.000 0.307 295 V C -2.770 173.297 176.094 -0.044 0.000 1.166 295 V CA -2.501 59.740 62.300 -0.098 0.000 0.974 295 V CB 2.318 33.890 31.823 -0.419 0.000 1.040 295 V HN 0.052 nan 8.190 nan 0.000 0.428 296 P HA 0.697 nan 4.420 nan 0.000 0.283 296 P C -1.751 175.353 177.300 -0.327 0.000 1.271 296 P CA -0.448 62.428 63.100 -0.373 0.000 0.841 296 P CB 0.964 32.290 31.700 -0.623 0.000 1.122 297 Y N -2.422 117.645 120.300 -0.389 0.000 2.656 297 Y HA 0.836 5.388 4.550 0.004 0.000 0.334 297 Y C -1.987 173.757 175.900 -0.260 0.000 1.179 297 Y CA -1.615 56.235 58.100 -0.416 0.000 1.050 297 Y CB 0.513 38.434 38.460 -0.899 0.000 1.308 297 Y HN 0.633 nan 8.280 nan 0.000 0.456 298 A N 1.118 123.839 122.820 -0.165 0.000 2.549 298 A HA 0.870 5.193 4.320 0.005 0.000 0.297 298 A C -1.211 176.347 177.584 -0.044 0.000 1.061 298 A CA -0.603 51.360 52.037 -0.124 0.000 0.690 298 A CB 1.595 20.608 19.000 0.023 0.000 1.287 298 A HN 0.920 nan 8.150 nan 0.000 0.402 299 T N 0.684 115.277 114.554 0.064 0.000 2.924 299 T HA 0.809 5.162 4.350 0.005 0.000 0.291 299 T C -0.634 174.155 174.700 0.148 0.000 1.045 299 T CA -0.822 61.401 62.100 0.205 0.000 1.015 299 T CB 1.808 70.856 68.868 0.300 0.000 1.103 299 T HN 0.758 nan 8.240 nan 0.000 0.496 300 K N 0.514 121.010 120.400 0.159 0.000 2.579 300 K HA 0.466 4.789 4.320 0.005 0.000 0.257 300 K C 0.600 177.236 176.600 0.059 0.000 0.950 300 K CA 0.121 56.404 56.287 -0.007 0.000 0.862 300 K CB 1.173 33.482 32.500 -0.317 0.000 1.317 300 K HN 0.965 nan 8.250 nan 0.000 0.436 301 G N 3.687 112.508 108.800 0.035 0.000 2.651 301 G HA2 -0.402 3.561 3.960 0.005 0.000 0.315 301 G HA3 -0.402 3.561 3.960 0.005 0.000 0.315 301 G C 0.003 174.967 174.900 0.106 0.000 1.258 301 G CA 0.751 45.884 45.100 0.056 0.000 1.002 301 G HN 0.909 nan 8.290 nan 0.000 0.551 302 N N 1.075 119.845 118.700 0.117 0.000 2.453 302 N HA 0.200 4.943 4.740 0.005 0.000 0.270 302 N C -0.176 175.451 175.510 0.195 0.000 1.195 302 N CA 0.119 53.254 53.050 0.143 0.000 0.902 302 N CB 0.778 39.329 38.487 0.105 0.000 1.186 302 N HN 0.566 nan 8.380 nan 0.000 0.510 303 Q N 0.550 120.499 119.800 0.248 0.000 2.333 303 Q HA 0.223 4.566 4.340 0.005 0.000 0.268 303 Q C -1.580 174.651 176.000 0.386 0.000 1.007 303 Q CA -0.317 55.671 55.803 0.309 0.000 0.810 303 Q CB 1.965 30.928 28.738 0.376 0.000 1.264 303 Q HN 0.450 nan 8.270 nan 0.000 0.452 304 W N 3.691 125.101 121.300 0.183 0.000 2.475 304 W HA 0.553 5.214 4.660 0.003 0.000 0.317 304 W C -1.179 175.395 176.519 0.092 0.000 1.046 304 W CA -0.540 56.925 57.345 0.199 0.000 1.215 304 W CB 1.107 30.699 29.460 0.220 0.000 1.335 304 W HN 0.267 nan 8.180 nan 0.000 0.471 305 V N 6.049 125.767 119.914 -0.326 0.000 2.483 305 V HA 0.658 4.781 4.120 0.005 0.000 0.297 305 V C -0.058 175.768 176.094 -0.446 0.000 1.027 305 V CA -1.004 61.067 62.300 -0.381 0.000 0.855 305 V CB 1.101 32.576 31.823 -0.579 0.000 0.995 305 V HN 0.671 nan 8.190 nan 0.000 0.424 306 A N 5.875 128.514 122.820 -0.302 0.000 2.260 306 A HA 0.893 5.215 4.320 0.005 0.000 0.308 306 A C -0.796 176.709 177.584 -0.131 0.000 1.254 306 A CA -0.261 51.577 52.037 -0.332 0.000 0.874 306 A CB 0.363 19.251 19.000 -0.187 0.000 1.153 306 A HN 1.178 nan 8.150 nan 0.000 0.527 307 Y N -0.252 119.931 120.300 -0.195 0.000 2.900 307 Y HA 0.739 5.292 4.550 0.005 0.000 0.318 307 Y C -1.289 174.733 175.900 0.204 0.000 1.457 307 Y CA -1.691 56.428 58.100 0.032 0.000 1.082 307 Y CB 0.829 39.278 38.460 -0.020 0.000 1.419 307 Y HN 0.436 nan 8.280 nan 0.000 0.459 308 D N 1.156 121.611 120.400 0.091 0.000 2.498 308 D HA 0.301 4.944 4.640 0.005 0.000 0.247 308 D C -1.541 174.750 176.300 -0.015 0.000 1.070 308 D CA -0.245 53.714 54.000 -0.068 0.000 0.842 308 D CB 2.320 43.083 40.800 -0.061 0.000 1.361 308 D HN 0.693 nan 8.370 nan 0.000 0.484 309 D N -0.278 120.078 120.400 -0.073 0.000 2.525 309 D HA 0.106 4.749 4.640 0.005 0.000 0.249 309 D C 1.089 177.360 176.300 -0.049 0.000 1.072 309 D CA -0.505 53.510 54.000 0.024 0.000 1.067 309 D CB 0.828 41.723 40.800 0.160 0.000 1.282 309 D HN 0.113 nan 8.370 nan 0.000 0.587 310 Q N -0.571 119.224 119.800 -0.008 0.000 2.156 310 Q HA -0.304 4.039 4.340 0.005 0.000 0.211 310 Q C 1.562 177.559 176.000 -0.004 0.000 0.995 310 Q CA 2.302 58.103 55.803 -0.004 0.000 0.877 310 Q CB -0.135 28.631 28.738 0.046 0.000 0.920 310 Q HN 0.732 nan 8.270 nan 0.000 0.416 311 E N 0.661 120.863 120.200 0.003 0.000 2.028 311 E HA -0.158 4.195 4.350 0.005 0.000 0.190 311 E C 2.070 178.657 176.600 -0.022 0.000 0.984 311 E CA 1.656 58.054 56.400 -0.002 0.000 0.800 311 E CB -0.120 29.582 29.700 0.004 0.000 0.758 311 E HN 0.293 nan 8.360 nan 0.000 0.448 312 S N -0.289 115.382 115.700 -0.049 0.000 2.399 312 S HA -0.120 4.353 4.470 0.005 0.000 0.231 312 S C 2.127 176.687 174.600 -0.067 0.000 1.022 312 S CA 1.137 59.294 58.200 -0.070 0.000 0.983 312 S CB -0.432 62.698 63.200 -0.118 0.000 0.803 312 S HN 0.172 nan 8.310 nan 0.000 0.480 313 V N 2.047 121.925 119.914 -0.060 0.000 2.548 313 V HA -0.066 4.057 4.120 0.005 0.000 0.249 313 V C 2.606 178.682 176.094 -0.030 0.000 1.055 313 V CA 1.572 63.841 62.300 -0.051 0.000 1.065 313 V CB -0.430 31.355 31.823 -0.063 0.000 0.681 313 V HN 0.520 nan 8.190 nan 0.000 0.462 314 K N -0.186 120.202 120.400 -0.019 0.000 2.062 314 K HA -0.140 4.183 4.320 0.005 0.000 0.205 314 K C 2.006 178.605 176.600 -0.002 0.000 1.051 314 K CA 1.223 57.505 56.287 -0.008 0.000 0.941 314 K CB -0.538 31.963 32.500 0.002 0.000 0.719 314 K HN 0.453 nan 8.250 nan 0.000 0.440 315 N N 1.607 120.307 118.700 0.000 0.000 2.060 315 N HA -0.205 4.538 4.740 0.005 0.000 0.195 315 N C 1.631 177.150 175.510 0.015 0.000 1.028 315 N CA 1.577 54.637 53.050 0.016 0.000 0.861 315 N CB 0.077 38.566 38.487 0.004 0.000 1.029 315 N HN 0.229 nan 8.380 nan 0.000 0.428 316 K N 0.451 120.833 120.400 -0.030 0.000 2.057 316 K HA -0.050 4.273 4.320 0.005 0.000 0.207 316 K C 2.151 178.772 176.600 0.035 0.000 1.049 316 K CA 1.126 57.388 56.287 -0.042 0.000 0.931 316 K CB -0.137 32.321 32.500 -0.070 0.000 0.714 316 K HN 0.177 nan 8.250 nan 0.000 0.440 317 A N 1.664 124.487 122.820 0.005 0.000 1.933 317 A HA -0.180 4.143 4.320 0.005 0.000 0.218 317 A C 2.085 179.654 177.584 -0.026 0.000 1.175 317 A CA 1.325 53.348 52.037 -0.023 0.000 0.628 317 A CB -0.365 18.606 19.000 -0.049 0.000 0.814 317 A HN 0.198 nan 8.150 nan 0.000 0.444 318 R N -2.215 118.294 120.500 0.015 0.000 2.062 318 R HA -0.123 4.219 4.340 0.005 0.000 0.231 318 R C 2.165 178.501 176.300 0.060 0.000 1.136 318 R CA 1.658 57.772 56.100 0.023 0.000 0.948 318 R CB -0.593 29.737 30.300 0.050 0.000 0.845 318 R HN 0.695 nan 8.270 nan 0.000 0.430 319 Y N 1.853 122.141 120.300 -0.019 0.000 2.040 319 Y HA -0.333 4.220 4.550 0.005 0.000 0.275 319 Y C 2.170 178.063 175.900 -0.011 0.000 1.171 319 Y CA 2.024 60.120 58.100 -0.006 0.000 1.123 319 Y CB -0.529 37.895 38.460 -0.060 0.000 0.963 319 Y HN 0.091 nan 8.280 nan 0.000 0.493 320 L N 0.372 121.710 121.223 0.193 0.000 2.103 320 L HA -0.344 3.999 4.340 0.005 0.000 0.215 320 L C 2.100 178.952 176.870 -0.029 0.000 1.080 320 L CA 2.301 57.193 54.840 0.085 0.000 0.764 320 L CB -0.416 41.685 42.059 0.070 0.000 0.890 320 L HN 0.338 nan 8.230 nan 0.000 0.435 321 K N -0.375 119.986 120.400 -0.065 0.000 2.076 321 K HA -0.049 4.274 4.320 0.005 0.000 0.204 321 K C 1.828 178.428 176.600 -0.000 0.000 1.051 321 K CA 1.229 57.499 56.287 -0.029 0.000 0.949 321 K CB -0.150 32.298 32.500 -0.086 0.000 0.726 321 K HN 0.354 nan 8.250 nan 0.000 0.443 322 N N 1.041 119.704 118.700 -0.062 0.000 2.348 322 N HA -0.144 4.598 4.740 0.005 0.000 0.185 322 N C 1.334 176.770 175.510 -0.123 0.000 1.019 322 N CA 1.079 54.082 53.050 -0.079 0.000 0.880 322 N CB 0.011 38.441 38.487 -0.096 0.000 0.965 322 N HN 0.171 nan 8.380 nan 0.000 0.437 323 R N 0.435 120.821 120.500 -0.190 0.000 2.312 323 R HA 0.148 4.491 4.340 0.005 0.000 0.205 323 R C -0.167 176.103 176.300 -0.050 0.000 0.904 323 R CA 0.033 56.035 56.100 -0.163 0.000 1.052 323 R CB 0.294 30.428 30.300 -0.276 0.000 1.014 323 R HN 0.227 nan 8.270 nan 0.000 0.503 324 Q N 0.735 120.538 119.800 0.005 0.000 2.461 324 Q HA -0.161 4.182 4.340 0.005 0.000 0.298 324 Q C -0.822 175.233 176.000 0.091 0.000 1.399 324 Q CA 0.279 56.129 55.803 0.078 0.000 0.778 324 Q CB -1.786 26.975 28.738 0.038 0.000 1.130 324 Q HN 0.336 nan 8.270 nan 0.000 0.407 325 L N -0.980 120.311 121.223 0.112 0.000 2.468 325 L HA 0.416 4.759 4.340 0.005 0.000 0.254 325 L C 1.642 178.615 176.870 0.171 0.000 1.171 325 L CA 0.416 55.320 54.840 0.107 0.000 0.809 325 L CB 0.249 42.364 42.059 0.093 0.000 1.155 325 L HN 0.364 nan 8.230 nan 0.000 0.473 326 A N 0.526 123.417 122.820 0.119 0.000 2.066 326 A HA 0.342 4.664 4.320 0.005 0.000 0.218 326 A C 0.900 178.584 177.584 0.166 0.000 1.157 326 A CA 1.305 53.406 52.037 0.105 0.000 0.670 326 A CB -0.324 18.702 19.000 0.044 0.000 0.804 326 A HN 0.962 nan 8.150 nan 0.000 0.453 327 G N -2.981 105.901 108.800 0.138 0.000 2.336 327 G HA2 0.589 4.551 3.960 0.005 0.000 0.286 327 G HA3 0.589 4.551 3.960 0.005 0.000 0.286 327 G C -1.059 173.866 174.900 0.042 0.000 1.269 327 G CA -0.034 45.125 45.100 0.098 0.000 0.873 327 G HN 1.145 nan 8.290 nan 0.000 0.494 328 A N -0.510 122.324 122.820 0.022 0.000 2.384 328 A HA 0.883 5.206 4.320 0.005 0.000 0.312 328 A C -0.482 177.150 177.584 0.079 0.000 1.113 328 A CA -0.569 51.499 52.037 0.052 0.000 0.779 328 A CB 1.998 21.018 19.000 0.033 0.000 1.307 328 A HN 1.373 nan 8.150 nan 0.000 0.436 329 M N 2.268 121.961 119.600 0.156 0.000 2.259 329 M HA 0.528 5.011 4.480 0.005 0.000 0.304 329 M C -2.068 174.415 176.300 0.305 0.000 1.019 329 M CA -0.518 54.931 55.300 0.249 0.000 0.922 329 M CB 1.444 34.250 32.600 0.344 0.000 1.600 329 M HN 0.382 nan 8.290 nan 0.000 0.433 330 V N 5.824 125.916 119.914 0.297 0.000 2.334 330 V HA 0.298 4.420 4.120 0.005 0.000 0.281 330 V C -0.564 175.748 176.094 0.364 0.000 1.016 330 V CA -0.675 61.789 62.300 0.273 0.000 0.832 330 V CB 1.414 33.328 31.823 0.151 0.000 0.999 330 V HN 0.868 nan 8.190 nan 0.000 0.439 331 W N 6.534 127.974 121.300 0.234 0.000 2.388 331 W HA 0.543 5.205 4.660 0.004 0.000 0.308 331 W C 0.309 176.924 176.519 0.161 0.000 1.263 331 W CA 0.154 57.617 57.345 0.196 0.000 1.286 331 W CB 0.903 30.424 29.460 0.102 0.000 1.294 331 W HN 0.920 nan 8.180 nan 0.000 0.493 332 A N 5.971 128.345 122.820 -0.743 0.000 2.798 332 A HA -0.221 4.101 4.320 0.005 0.000 0.267 332 A C 0.380 177.844 177.584 -0.200 0.000 1.338 332 A CA 0.209 51.856 52.037 -0.650 0.000 0.722 332 A CB -1.645 17.053 19.000 -0.505 0.000 1.112 332 A HN 0.801 nan 8.150 nan 0.000 0.368 333 L N 0.765 121.906 121.223 -0.137 0.000 2.191 333 L HA -0.154 4.189 4.340 0.005 0.000 0.212 333 L C 2.444 179.398 176.870 0.140 0.000 1.103 333 L CA 2.052 56.951 54.840 0.098 0.000 0.769 333 L CB -0.232 41.884 42.059 0.094 0.000 0.908 333 L HN 0.951 nan 8.230 nan 0.000 0.438 334 D N -0.601 119.724 120.400 -0.125 0.000 2.349 334 D HA -0.109 4.533 4.640 0.005 0.000 0.224 334 D C 1.690 177.956 176.300 -0.058 0.000 1.029 334 D CA 0.458 54.287 54.000 -0.285 0.000 0.879 334 D CB 0.185 40.693 40.800 -0.487 0.000 0.906 334 D HN 0.389 nan 8.370 nan 0.000 0.528 335 L N 0.102 121.337 121.223 0.021 0.000 2.640 335 L HA 0.189 4.531 4.340 0.005 0.000 0.230 335 L C 0.750 177.762 176.870 0.237 0.000 1.123 335 L CA -0.248 54.645 54.840 0.087 0.000 0.900 335 L CB 0.257 42.327 42.059 0.018 0.000 1.146 335 L HN -0.100 nan 8.230 nan 0.000 0.484 336 D N -0.212 120.388 120.400 0.333 0.000 2.478 336 D HA 0.028 4.671 4.640 0.005 0.000 0.263 336 D C -0.415 176.162 176.300 0.462 0.000 1.153 336 D CA -0.364 53.877 54.000 0.401 0.000 1.038 336 D CB 1.368 42.410 40.800 0.403 0.000 1.120 336 D HN -0.196 nan 8.370 nan 0.000 0.564 337 D N 0.365 120.979 120.400 0.356 0.000 2.608 337 D HA 0.037 4.680 4.640 0.005 0.000 0.224 337 D C 1.031 177.220 176.300 -0.185 0.000 1.123 337 D CA -0.326 53.755 54.000 0.135 0.000 1.030 337 D CB -0.945 39.957 40.800 0.169 0.000 1.093 337 D HN 0.299 nan 8.370 nan 0.000 0.497 338 F N 0.672 120.332 119.950 -0.484 0.000 2.269 338 F HA 0.005 4.534 4.527 0.004 0.000 0.301 338 F C 1.700 177.131 175.800 -0.615 0.000 1.082 338 F CA 0.696 58.047 58.000 -1.082 0.000 1.360 338 F CB -0.385 38.127 39.000 -0.812 0.000 1.041 338 F HN 0.065 nan 8.300 nan 0.000 0.512 339 R N 0.351 120.287 120.500 -0.940 0.000 2.140 339 R HA 0.231 4.574 4.340 0.005 0.000 0.213 339 R C 1.710 177.814 176.300 -0.327 0.000 1.059 339 R CA 0.661 56.397 56.100 -0.606 0.000 1.000 339 R CB -0.450 29.447 30.300 -0.672 0.000 0.910 339 R HN 0.521 nan 8.270 nan 0.000 0.455 340 G N 0.934 109.587 108.800 -0.246 0.000 2.147 340 G HA2 -0.285 3.677 3.960 0.005 0.000 0.244 340 G HA3 -0.285 3.677 3.960 0.005 0.000 0.244 340 G C 0.683 175.522 174.900 -0.102 0.000 1.005 340 G CA 0.837 45.877 45.100 -0.101 0.000 0.713 340 G HN 0.479 nan 8.290 nan 0.000 0.515 341 T N -3.624 110.825 114.554 -0.176 0.000 3.054 341 T HA 0.491 4.844 4.350 0.005 0.000 0.255 341 T C 1.609 176.099 174.700 -0.350 0.000 1.035 341 T CA 0.810 62.730 62.100 -0.299 0.000 0.941 341 T CB -0.058 68.519 68.868 -0.486 0.000 1.026 341 T HN 0.187 nan 8.240 nan 0.000 0.533 342 F N 1.245 121.121 119.950 -0.124 0.000 2.559 342 F HA 0.376 4.905 4.527 0.004 0.000 0.286 342 F C 1.156 176.935 175.800 -0.035 0.000 1.108 342 F CA -0.910 57.055 58.000 -0.058 0.000 1.436 342 F CB 0.189 39.166 39.000 -0.037 0.000 1.130 342 F HN 0.152 nan 8.300 nan 0.000 0.584 343 c N 1.843 120.526 118.600 0.139 0.000 2.146 343 c HA 0.621 5.194 4.570 0.005 0.000 0.338 343 c C 1.684 175.813 174.090 0.065 0.000 1.074 343 c CA -0.772 55.591 56.329 0.056 0.000 1.527 343 c CB -0.870 41.650 42.510 0.017 0.000 1.915 343 c HN 0.840 nan 8.230 nan 0.000 0.453 344 G N 3.669 112.511 108.800 0.070 0.000 2.689 344 G HA2 -0.338 3.625 3.960 0.005 0.000 0.371 344 G HA3 -0.338 3.625 3.960 0.005 0.000 0.371 344 G C 0.455 175.380 174.900 0.041 0.000 1.062 344 G CA 1.035 46.170 45.100 0.059 0.000 0.873 344 G HN 1.003 nan 8.290 nan 0.000 0.697 345 Q N 0.917 120.747 119.800 0.050 0.000 2.748 345 Q HA -0.057 4.286 4.340 0.005 0.000 0.385 345 Q C 0.002 176.023 176.000 0.035 0.000 1.156 345 Q CA 1.035 56.865 55.803 0.045 0.000 1.143 345 Q CB -0.008 28.768 28.738 0.062 0.000 1.138 345 Q HN 0.514 nan 8.270 nan 0.000 0.445 346 N N 1.589 120.302 118.700 0.023 0.000 2.466 346 N HA 0.152 4.895 4.740 0.005 0.000 0.211 346 N C -0.563 174.961 175.510 0.025 0.000 1.256 346 N CA 0.177 53.233 53.050 0.009 0.000 0.840 346 N CB 0.091 38.578 38.487 0.000 0.000 1.079 346 N HN 0.476 nan 8.380 nan 0.000 0.466 347 L N -0.417 120.835 121.223 0.048 0.000 2.375 347 L HA 0.304 4.647 4.340 0.005 0.000 0.271 347 L C 0.323 177.238 176.870 0.076 0.000 1.107 347 L CA -0.155 54.728 54.840 0.073 0.000 0.806 347 L CB 1.233 43.348 42.059 0.094 0.000 1.146 347 L HN -0.007 nan 8.230 nan 0.000 0.447 348 T N 2.809 117.426 114.554 0.105 0.000 2.867 348 T HA 0.360 4.713 4.350 0.005 0.000 0.282 348 T C -0.300 174.553 174.700 0.256 0.000 1.000 348 T CA -0.091 62.063 62.100 0.089 0.000 1.042 348 T CB 0.154 69.087 68.868 0.110 0.000 0.973 348 T HN 0.426 nan 8.240 nan 0.000 0.465 349 F N 3.781 123.814 119.950 0.138 0.000 2.969 349 F HA -0.154 4.376 4.527 0.005 0.000 0.273 349 F C -1.256 174.620 175.800 0.127 0.000 0.986 349 F CA 0.168 58.259 58.000 0.152 0.000 0.926 349 F CB -1.327 37.747 39.000 0.123 0.000 0.887 349 F HN 0.541 nan 8.300 nan 0.000 0.816 350 P HA -0.239 nan 4.420 nan 0.000 0.214 350 P C 1.919 179.305 177.300 0.144 0.000 1.163 350 P CA 1.464 64.689 63.100 0.208 0.000 0.889 350 P CB 0.279 32.129 31.700 0.250 0.000 0.790 351 L N -0.050 121.227 121.223 0.090 0.000 1.990 351 L HA -0.141 4.202 4.340 0.005 0.000 0.213 351 L C 2.631 179.521 176.870 0.034 0.000 1.072 351 L CA 2.397 57.211 54.840 -0.043 0.000 0.755 351 L CB -2.013 39.916 42.059 -0.216 0.000 0.889 351 L HN 0.016 nan 8.230 nan 0.000 0.432 352 T N -1.914 112.704 114.554 0.107 0.000 2.962 352 T HA -0.105 4.248 4.350 0.005 0.000 0.270 352 T C 2.065 176.800 174.700 0.058 0.000 1.088 352 T CA 1.219 63.364 62.100 0.075 0.000 1.127 352 T CB -0.154 68.749 68.868 0.059 0.000 0.883 352 T HN 0.253 nan 8.240 nan 0.000 0.493 353 S N 1.437 117.192 115.700 0.092 0.000 2.355 353 S HA 0.031 4.504 4.470 0.005 0.000 0.222 353 S C 2.656 177.285 174.600 0.049 0.000 1.031 353 S CA 0.836 59.081 58.200 0.077 0.000 0.993 353 S CB -0.588 62.676 63.200 0.107 0.000 0.859 353 S HN 0.608 nan 8.310 nan 0.000 0.453 354 A N 1.503 124.350 122.820 0.045 0.000 1.873 354 A HA -0.133 4.189 4.320 0.005 0.000 0.218 354 A C 2.348 179.938 177.584 0.011 0.000 1.193 354 A CA 2.020 54.073 52.037 0.026 0.000 0.629 354 A CB -1.207 17.802 19.000 0.014 0.000 0.826 354 A HN 0.339 nan 8.150 nan 0.000 0.447 355 V N 0.459 120.377 119.914 0.006 0.000 2.233 355 V HA -0.325 3.798 4.120 0.005 0.000 0.247 355 V C 2.578 178.664 176.094 -0.013 0.000 1.050 355 V CA 2.577 64.872 62.300 -0.007 0.000 1.010 355 V CB -0.810 31.014 31.823 0.002 0.000 0.637 355 V HN 0.769 nan 8.190 nan 0.000 0.444 356 K N -0.144 120.258 120.400 0.003 0.000 2.103 356 K HA -0.268 4.055 4.320 0.005 0.000 0.207 356 K C 1.808 178.415 176.600 0.012 0.000 1.048 356 K CA 2.067 58.360 56.287 0.009 0.000 0.930 356 K CB -0.306 32.207 32.500 0.021 0.000 0.716 356 K HN 0.440 nan 8.250 nan 0.000 0.444 357 D N 0.145 120.554 120.400 0.015 0.000 2.097 357 D HA -0.129 4.514 4.640 0.005 0.000 0.195 357 D C 1.877 178.180 176.300 0.006 0.000 0.989 357 D CA 1.307 55.317 54.000 0.018 0.000 0.827 357 D CB -0.038 40.776 40.800 0.022 0.000 0.966 357 D HN 0.079 nan 8.370 nan 0.000 0.456 358 V N 0.629 120.535 119.914 -0.012 0.000 2.548 358 V HA -0.143 3.980 4.120 0.005 0.000 0.249 358 V C 2.195 178.245 176.094 -0.073 0.000 1.055 358 V CA 0.711 62.992 62.300 -0.032 0.000 1.065 358 V CB -0.157 31.642 31.823 -0.040 0.000 0.681 358 V HN 0.145 nan 8.190 nan 0.000 0.462 359 L N 0.382 121.547 121.223 -0.096 0.000 2.465 359 L HA 0.158 4.501 4.340 0.005 0.000 0.224 359 L C 2.101 178.981 176.870 0.017 0.000 1.145 359 L CA 1.549 56.282 54.840 -0.178 0.000 0.834 359 L CB -0.839 41.130 42.059 -0.149 0.000 0.944 359 L HN 0.305 nan 8.230 nan 0.000 0.451 360 A N -0.632 122.211 122.820 0.039 0.000 2.423 360 A HA 0.126 4.449 4.320 0.005 0.000 0.246 360 A C 1.567 179.194 177.584 0.072 0.000 1.278 360 A CA -0.251 51.834 52.037 0.079 0.000 0.903 360 A CB -0.404 18.630 19.000 0.057 0.000 0.997 360 A HN 0.489 nan 8.150 nan 0.000 0.510 361 R N -1.357 119.180 120.500 0.062 0.000 2.546 361 R HA 0.570 4.913 4.340 0.005 0.000 0.320 361 R C 0.012 176.355 176.300 0.072 0.000 1.021 361 R CA 0.186 56.319 56.100 0.055 0.000 1.088 361 R CB -0.237 30.083 30.300 0.034 0.000 1.278 361 R HN 0.266 nan 8.270 nan 0.000 0.557 362 V N 0.000 119.988 119.914 0.123 0.000 2.409 362 V HA 0.000 4.123 4.120 0.005 0.000 0.244 362 V CA 0.000 62.383 62.300 0.137 0.000 1.235 362 V CB 0.000 31.868 31.823 0.075 0.000 1.184 362 V HN 0.000 nan 8.190 nan 0.000 0.556