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 2pj9_1_A DATA FIRST_RESID 6 DATA SEQUENCE GHSYEKYNNW ETIEAWTKQV TSENPDLISR TAIGTTFLGN NIYLLKVGKP DATA SEQUENCE GPNKPAIFMD cGFHAREWIS HAFcQWFVRE AVLTYGYESH MTEFLNKLDF DATA SEQUENCE YVLPVLNIDG YIYTWTKNRM WRKTRSTNAG TTcIGTDPNR NFDAGWcTTG DATA SEQUENCE ASTDPcDETY cGSAAESEKE TKALADFIRN NSSIKAYLTI HSYSQMILYP DATA SEQUENCE YSYDYKLPEN NAELNNLAKA AVKELATLYG TKYTYGPGAT TIYPAAGGSD DATA SEQUENCE DWAYDQGIKY SFTFELRDKG RYGFILPESQ IQATCEETML AIKYVTNYVL DATA SEQUENCE GHL 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 6 G HA2 0.000 nan 3.960 nan 0.000 0.244 6 G HA3 0.000 3.955 3.960 -0.008 0.000 0.244 6 G C 0.000 174.904 174.900 0.007 0.000 0.946 6 G CA 0.000 45.105 45.100 0.009 0.000 0.502 7 H N 0.958 119.987 119.070 -0.069 0.000 2.525 7 H HA 0.707 5.258 4.556 -0.008 0.000 0.339 7 H C -0.948 174.302 175.328 -0.129 0.000 1.109 7 H CA 0.604 56.576 56.048 -0.127 0.000 1.352 7 H CB 1.945 31.626 29.762 -0.135 0.000 1.461 7 H HN 0.162 nan 8.280 nan 0.000 0.533 8 S N 3.665 118.940 115.700 -0.709 0.000 2.540 8 S HA 0.227 4.693 4.470 -0.008 0.000 0.275 8 S C -0.399 173.836 174.600 -0.609 0.000 1.123 8 S CA -0.652 57.307 58.200 -0.402 0.000 0.907 8 S CB 0.791 63.891 63.200 -0.166 0.000 1.081 8 S HN 0.602 nan 8.310 nan 0.000 0.476 9 Y N 1.704 121.928 120.300 -0.126 0.000 2.523 9 Y HA 0.311 4.856 4.550 -0.008 0.000 0.279 9 Y C 1.859 177.837 175.900 0.131 0.000 1.139 9 Y CA 0.323 58.438 58.100 0.024 0.000 1.296 9 Y CB 0.374 38.881 38.460 0.079 0.000 1.045 9 Y HN 0.688 nan 8.280 nan 0.000 0.538 10 E N -0.010 120.285 120.200 0.157 0.000 2.501 10 E HA 0.138 4.483 4.350 -0.008 0.000 0.200 10 E C -0.188 176.363 176.600 -0.082 0.000 1.016 10 E CA 0.141 56.590 56.400 0.082 0.000 0.921 10 E CB 0.432 30.195 29.700 0.106 0.000 1.034 10 E HN 0.305 nan 8.360 nan 0.000 0.468 11 K N 0.053 120.365 120.400 -0.146 0.000 2.480 11 K HA 0.358 4.673 4.320 -0.008 0.000 0.258 11 K C -1.261 175.214 176.600 -0.209 0.000 0.990 11 K CA -0.907 55.262 56.287 -0.198 0.000 0.857 11 K CB 1.470 33.928 32.500 -0.071 0.000 1.384 11 K HN -0.131 nan 8.250 nan 0.000 0.446 12 Y N 1.145 121.536 120.300 0.152 0.000 2.335 12 Y HA 0.153 4.699 4.550 -0.007 0.000 0.331 12 Y C 0.438 176.477 175.900 0.232 0.000 1.094 12 Y CA -0.336 57.890 58.100 0.210 0.000 1.253 12 Y CB 0.397 39.065 38.460 0.348 0.000 1.203 12 Y HN 0.284 nan 8.280 nan 0.000 0.508 13 N N 3.110 121.935 118.700 0.209 0.000 2.399 13 N HA 0.142 4.878 4.740 -0.008 0.000 0.295 13 N C -0.596 174.728 175.510 -0.311 0.000 1.048 13 N CA -0.735 52.278 53.050 -0.061 0.000 0.886 13 N CB 1.358 39.734 38.487 -0.185 0.000 1.185 13 N HN 0.680 nan 8.380 nan 0.000 0.487 14 N N 0.416 118.533 118.700 -0.971 0.000 2.317 14 N HA -0.046 4.690 4.740 -0.008 0.000 0.245 14 N C 1.049 176.294 175.510 -0.442 0.000 1.294 14 N CA -0.530 51.640 53.050 -1.467 0.000 0.924 14 N CB 0.981 38.467 38.487 -1.667 0.000 1.186 14 N HN 0.683 nan 8.380 nan 0.000 0.495 15 W N 0.296 121.354 121.300 -0.403 0.000 2.358 15 W HA -0.187 4.469 4.660 -0.006 0.000 0.303 15 W C 1.392 177.879 176.519 -0.054 0.000 1.208 15 W CA 1.642 58.961 57.345 -0.043 0.000 1.274 15 W CB 0.044 29.545 29.460 0.068 0.000 1.138 15 W HN 0.828 nan 8.180 nan 0.000 0.515 16 E N -0.236 119.795 120.200 -0.282 0.000 2.097 16 E HA -0.236 4.109 4.350 -0.008 0.000 0.196 16 E C 1.954 178.347 176.600 -0.344 0.000 1.000 16 E CA 2.421 58.627 56.400 -0.323 0.000 0.804 16 E CB -0.254 29.345 29.700 -0.169 0.000 0.740 16 E HN 0.071 nan 8.360 nan 0.000 0.454 17 T N 0.753 115.136 114.554 -0.285 0.000 2.812 17 T HA -0.025 4.320 4.350 -0.008 0.000 0.264 17 T C 1.875 176.487 174.700 -0.146 0.000 1.042 17 T CA 1.015 63.007 62.100 -0.181 0.000 1.140 17 T CB -0.102 68.677 68.868 -0.147 0.000 0.870 17 T HN 0.178 nan 8.240 nan 0.000 0.445 18 I N 1.109 121.547 120.570 -0.219 0.000 2.226 18 I HA -0.173 3.993 4.170 -0.008 0.000 0.245 18 I C 2.738 178.660 176.117 -0.326 0.000 1.100 18 I CA 1.399 62.596 61.300 -0.172 0.000 1.374 18 I CB -0.380 37.569 38.000 -0.084 0.000 1.057 18 I HN 0.349 nan 8.210 nan 0.000 0.413 19 E N 1.393 121.070 120.200 -0.872 0.000 2.058 19 E HA -0.268 4.078 4.350 -0.008 0.000 0.194 19 E C 2.281 178.617 176.600 -0.441 0.000 0.997 19 E CA 1.519 57.425 56.400 -0.825 0.000 0.801 19 E CB -0.049 29.090 29.700 -0.935 0.000 0.746 19 E HN 0.480 nan 8.360 nan 0.000 0.450 20 A N 0.528 123.155 122.820 -0.322 0.000 1.933 20 A HA -0.197 4.118 4.320 -0.008 0.000 0.218 20 A C 1.875 179.349 177.584 -0.183 0.000 1.175 20 A CA 1.429 53.336 52.037 -0.217 0.000 0.628 20 A CB -1.181 17.727 19.000 -0.154 0.000 0.814 20 A HN 0.715 nan 8.150 nan 0.000 0.444 21 W N 1.743 122.840 121.300 -0.338 0.000 2.388 21 W HA -0.218 4.437 4.660 -0.009 0.000 0.294 21 W C 2.459 178.792 176.519 -0.311 0.000 1.212 21 W CA 2.849 59.968 57.345 -0.377 0.000 1.271 21 W CB -0.438 28.716 29.460 -0.510 0.000 1.126 21 W HN 0.406 nan 8.180 nan 0.000 0.535 22 T N -1.028 113.355 114.554 -0.284 0.000 2.788 22 T HA -0.214 4.131 4.350 -0.008 0.000 0.268 22 T C 1.610 175.985 174.700 -0.541 0.000 1.044 22 T CA 1.829 63.615 62.100 -0.523 0.000 1.139 22 T CB -0.441 68.241 68.868 -0.310 0.000 0.867 22 T HN 0.236 nan 8.240 nan 0.000 0.454 23 K N 0.477 120.608 120.400 -0.449 0.000 2.062 23 K HA 0.056 4.371 4.320 -0.008 0.000 0.205 23 K C 2.940 179.344 176.600 -0.327 0.000 1.051 23 K CA 0.861 56.938 56.287 -0.350 0.000 0.941 23 K CB -0.143 32.186 32.500 -0.284 0.000 0.719 23 K HN 0.251 nan 8.250 nan 0.000 0.440 24 Q N 0.658 120.245 119.800 -0.354 0.000 2.030 24 Q HA -0.176 4.160 4.340 -0.008 0.000 0.204 24 Q C 2.283 178.056 176.000 -0.379 0.000 0.986 24 Q CA 1.576 57.186 55.803 -0.321 0.000 0.843 24 Q CB -0.481 28.077 28.738 -0.301 0.000 0.904 24 Q HN 0.190 nan 8.270 nan 0.000 0.420 25 V N 0.562 120.115 119.914 -0.602 0.000 2.626 25 V HA -0.185 3.930 4.120 -0.008 0.000 0.252 25 V C 1.871 177.739 176.094 -0.377 0.000 1.067 25 V CA 2.052 64.020 62.300 -0.554 0.000 1.081 25 V CB -0.369 30.915 31.823 -0.898 0.000 0.686 25 V HN 0.417 nan 8.190 nan 0.000 0.468 26 T N -0.489 113.850 114.554 -0.359 0.000 2.812 26 T HA -0.123 4.223 4.350 -0.008 0.000 0.264 26 T C 2.047 176.642 174.700 -0.176 0.000 1.042 26 T CA 1.776 63.735 62.100 -0.235 0.000 1.140 26 T CB -0.233 68.511 68.868 -0.208 0.000 0.870 26 T HN 0.524 nan 8.240 nan 0.000 0.445 27 S N 1.213 116.805 115.700 -0.180 0.000 2.399 27 S HA -0.082 4.384 4.470 -0.008 0.000 0.231 27 S C 1.995 176.525 174.600 -0.118 0.000 1.022 27 S CA 0.934 59.055 58.200 -0.132 0.000 0.983 27 S CB -0.227 62.896 63.200 -0.129 0.000 0.803 27 S HN 0.582 nan 8.310 nan 0.000 0.480 28 E N 0.882 120.998 120.200 -0.140 0.000 2.285 28 E HA 0.076 4.422 4.350 -0.008 0.000 0.194 28 E C 0.064 176.604 176.600 -0.100 0.000 0.997 28 E CA 0.405 56.736 56.400 -0.115 0.000 0.845 28 E CB 0.127 29.751 29.700 -0.127 0.000 0.782 28 E HN 0.347 nan 8.360 nan 0.000 0.491 29 N N 0.686 119.318 118.700 -0.114 0.000 2.646 29 N HA 0.084 4.820 4.740 -0.008 0.000 0.303 29 N C -2.232 173.224 175.510 -0.091 0.000 1.921 29 N CA -0.691 52.301 53.050 -0.098 0.000 0.872 29 N CB 1.218 39.636 38.487 -0.115 0.000 1.327 29 N HN 0.071 nan 8.380 nan 0.000 0.492 30 P HA -0.060 nan 4.420 nan 0.000 0.222 30 P C 0.222 177.491 177.300 -0.051 0.000 1.147 30 P CA 1.220 64.283 63.100 -0.062 0.000 0.790 30 P CB 0.410 32.080 31.700 -0.050 0.000 0.780 31 D N -1.395 118.976 120.400 -0.049 0.000 2.349 31 D HA 0.035 4.670 4.640 -0.008 0.000 0.215 31 D C 1.446 177.705 176.300 -0.069 0.000 1.016 31 D CA 0.281 54.256 54.000 -0.042 0.000 0.870 31 D CB -0.049 40.737 40.800 -0.023 0.000 0.917 31 D HN 0.083 nan 8.370 nan 0.000 0.524 32 L N -0.479 120.686 121.223 -0.096 0.000 2.840 32 L HA 0.417 4.752 4.340 -0.008 0.000 0.249 32 L C -0.606 176.191 176.870 -0.121 0.000 1.119 32 L CA 0.331 55.081 54.840 -0.151 0.000 0.930 32 L CB 0.871 42.807 42.059 -0.205 0.000 1.295 32 L HN -0.174 nan 8.230 nan 0.000 0.534 33 I N 0.031 120.544 120.570 -0.095 0.000 2.569 33 I HA 0.388 4.554 4.170 -0.008 0.000 0.290 33 I C -0.714 175.369 176.117 -0.057 0.000 1.088 33 I CA -0.512 60.740 61.300 -0.080 0.000 1.047 33 I CB 2.130 40.062 38.000 -0.114 0.000 1.237 33 I HN 0.037 nan 8.210 nan 0.000 0.421 34 S N 5.753 121.441 115.700 -0.021 0.000 2.566 34 S HA 0.735 5.201 4.470 -0.008 0.000 0.298 34 S C -0.732 173.889 174.600 0.035 0.000 1.083 34 S CA -0.951 57.253 58.200 0.006 0.000 0.978 34 S CB 2.725 65.948 63.200 0.037 0.000 1.073 34 S HN 0.701 nan 8.310 nan 0.000 0.491 35 R N 0.626 121.149 120.500 0.038 0.000 2.599 35 R HA 0.704 5.039 4.340 -0.008 0.000 0.295 35 R C -0.926 175.451 176.300 0.128 0.000 0.963 35 R CA -0.293 55.850 56.100 0.072 0.000 0.883 35 R CB 1.698 32.002 30.300 0.007 0.000 1.171 35 R HN 1.006 nan 8.270 nan 0.000 0.450 36 T N -0.236 114.424 114.554 0.177 0.000 2.865 36 T HA 0.733 5.078 4.350 -0.008 0.000 0.294 36 T C -0.945 173.875 174.700 0.200 0.000 1.119 36 T CA -0.945 61.264 62.100 0.181 0.000 1.007 36 T CB 1.862 70.834 68.868 0.173 0.000 1.225 36 T HN 0.571 nan 8.240 nan 0.000 0.515 37 A N 1.616 124.517 122.820 0.136 0.000 2.258 37 A HA 0.644 4.959 4.320 -0.008 0.000 0.316 37 A C 1.138 178.742 177.584 0.034 0.000 1.279 37 A CA -1.138 50.916 52.037 0.028 0.000 0.876 37 A CB -0.221 18.745 19.000 -0.056 0.000 1.170 37 A HN 1.102 nan 8.150 nan 0.000 0.520 38 I N 0.321 120.904 120.570 0.021 0.000 3.564 38 I HA 0.488 4.653 4.170 -0.008 0.000 0.294 38 I C 0.662 176.799 176.117 0.034 0.000 1.289 38 I CA 0.533 61.870 61.300 0.061 0.000 1.325 38 I CB -0.208 37.824 38.000 0.054 0.000 1.039 38 I HN 0.647 nan 8.210 nan 0.000 0.474 39 G N 1.004 109.795 108.800 -0.015 0.000 2.327 39 G HA2 0.347 4.302 3.960 -0.008 0.000 0.291 39 G HA3 0.347 4.302 3.960 -0.008 0.000 0.291 39 G C -0.980 173.881 174.900 -0.066 0.000 1.290 39 G CA -0.076 45.007 45.100 -0.029 0.000 0.857 39 G HN 0.290 nan 8.290 nan 0.000 0.520 40 T N -1.851 112.667 114.554 -0.060 0.000 2.893 40 T HA 0.752 5.097 4.350 -0.008 0.000 0.291 40 T C 0.682 175.348 174.700 -0.057 0.000 1.028 40 T CA 0.388 62.447 62.100 -0.069 0.000 0.995 40 T CB 1.452 70.284 68.868 -0.060 0.000 1.051 40 T HN 1.596 nan 8.240 nan 0.000 0.470 41 T N -0.058 114.462 114.554 -0.056 0.000 2.698 41 T HA 0.275 4.620 4.350 -0.008 0.000 0.295 41 T C 0.928 175.646 174.700 0.030 0.000 1.007 41 T CA -0.646 61.443 62.100 -0.017 0.000 0.980 41 T CB 0.065 68.913 68.868 -0.033 0.000 1.036 41 T HN 0.542 nan 8.240 nan 0.000 0.526 42 F N 0.302 120.218 119.950 -0.057 0.000 2.202 42 F HA 0.092 4.613 4.527 -0.010 0.000 0.301 42 F C 1.759 177.539 175.800 -0.034 0.000 1.082 42 F CA 1.336 59.311 58.000 -0.042 0.000 1.313 42 F CB -0.299 38.681 39.000 -0.033 0.000 1.024 42 F HN 0.394 nan 8.300 nan 0.000 0.495 43 L N -0.507 120.761 121.223 0.074 0.000 2.592 43 L HA 0.279 4.614 4.340 -0.008 0.000 0.227 43 L C 1.553 178.397 176.870 -0.044 0.000 1.127 43 L CA 0.610 55.450 54.840 0.000 0.000 0.884 43 L CB -0.566 41.548 42.059 0.091 0.000 1.065 43 L HN 0.407 nan 8.230 nan 0.000 0.457 44 G N -0.202 108.563 108.800 -0.058 0.000 2.144 44 G HA2 -0.226 3.729 3.960 -0.008 0.000 0.218 44 G HA3 -0.226 3.729 3.960 -0.008 0.000 0.218 44 G C 0.018 174.909 174.900 -0.016 0.000 0.988 44 G CA -0.482 44.588 45.100 -0.051 0.000 0.659 44 G HN 0.343 nan 8.290 nan 0.000 0.522 45 N N 0.850 119.543 118.700 -0.011 0.000 2.514 45 N HA 0.195 4.930 4.740 -0.008 0.000 0.277 45 N C 0.165 175.645 175.510 -0.051 0.000 1.126 45 N CA -0.211 52.851 53.050 0.019 0.000 0.978 45 N CB 0.451 38.938 38.487 0.000 0.000 1.106 45 N HN 0.464 nan 8.380 nan 0.000 0.461 46 N N 1.014 119.673 118.700 -0.067 0.000 2.454 46 N HA 0.083 4.819 4.740 -0.008 0.000 0.260 46 N C -0.216 175.027 175.510 -0.445 0.000 1.218 46 N CA 0.087 52.948 53.050 -0.314 0.000 0.904 46 N CB 0.813 38.970 38.487 -0.550 0.000 1.065 46 N HN 0.377 nan 8.380 nan 0.000 0.462 47 I N 3.787 124.153 120.570 -0.340 0.000 2.287 47 I HA 0.133 4.299 4.170 -0.008 0.000 0.290 47 I C -0.556 175.451 176.117 -0.184 0.000 1.069 47 I CA -0.468 60.706 61.300 -0.210 0.000 1.237 47 I CB -0.103 37.836 38.000 -0.101 0.000 1.418 47 I HN 0.378 nan 8.210 nan 0.000 0.481 48 Y N 6.221 126.629 120.300 0.180 0.000 2.301 48 Y HA 0.493 5.040 4.550 -0.005 0.000 0.325 48 Y C -0.072 175.892 175.900 0.108 0.000 1.203 48 Y CA -0.636 57.556 58.100 0.153 0.000 1.255 48 Y CB 0.999 39.577 38.460 0.198 0.000 1.232 48 Y HN 0.394 nan 8.280 nan 0.000 0.501 49 L N 3.828 125.190 121.223 0.232 0.000 2.385 49 L HA 0.607 4.943 4.340 -0.008 0.000 0.273 49 L C -1.630 175.329 176.870 0.148 0.000 0.990 49 L CA -0.643 54.269 54.840 0.119 0.000 0.821 49 L CB 1.430 43.469 42.059 -0.033 0.000 1.279 49 L HN 0.546 nan 8.230 nan 0.000 0.412 50 L N 4.387 125.688 121.223 0.130 0.000 2.307 50 L HA 0.541 4.876 4.340 -0.008 0.000 0.284 50 L C -0.262 176.685 176.870 0.129 0.000 1.023 50 L CA -0.617 54.285 54.840 0.103 0.000 0.810 50 L CB 1.568 43.665 42.059 0.062 0.000 1.231 50 L HN 0.575 nan 8.230 nan 0.000 0.423 51 K N 3.182 123.639 120.400 0.096 0.000 2.334 51 K HA 0.488 4.804 4.320 -0.008 0.000 0.265 51 K C -1.352 175.232 176.600 -0.027 0.000 1.039 51 K CA -0.482 55.805 56.287 0.000 0.000 0.920 51 K CB 1.182 33.699 32.500 0.029 0.000 1.160 51 K HN 0.362 nan 8.250 nan 0.000 0.451 52 V N 3.204 123.122 119.914 0.007 0.000 2.370 52 V HA 0.778 4.894 4.120 -0.008 0.000 0.283 52 V C 0.349 176.461 176.094 0.030 0.000 1.023 52 V CA -0.377 61.943 62.300 0.033 0.000 0.857 52 V CB 1.038 32.935 31.823 0.123 0.000 0.985 52 V HN 0.987 nan 8.190 nan 0.000 0.443 53 G N 3.645 112.404 108.800 -0.068 0.000 2.358 53 G HA2 0.235 4.190 3.960 -0.008 0.000 0.303 53 G HA3 0.235 4.190 3.960 -0.008 0.000 0.303 53 G C -1.323 173.482 174.900 -0.158 0.000 1.537 53 G CA -1.027 44.016 45.100 -0.095 0.000 0.928 53 G HN 0.660 nan 8.290 nan 0.000 0.656 54 K N 1.361 121.661 120.400 -0.168 0.000 2.383 54 K HA 0.388 4.704 4.320 -0.008 0.000 0.286 54 K C -2.068 174.507 176.600 -0.041 0.000 1.051 54 K CA -1.157 55.066 56.287 -0.107 0.000 0.974 54 K CB 0.457 32.945 32.500 -0.020 0.000 0.968 54 K HN 0.138 nan 8.250 nan 0.000 0.475 55 P HA 0.085 nan 4.420 nan 0.000 0.266 55 P C -0.606 176.697 177.300 0.005 0.000 1.195 55 P CA -0.142 62.952 63.100 -0.010 0.000 0.768 55 P CB 1.106 32.803 31.700 -0.005 0.000 0.838 56 G N 2.140 110.947 108.800 0.012 0.000 2.646 56 G HA2 0.542 4.497 3.960 -0.008 0.000 0.291 56 G HA3 0.542 4.497 3.960 -0.008 0.000 0.291 56 G C -3.145 171.770 174.900 0.024 0.000 1.445 56 G CA -0.930 44.181 45.100 0.019 0.000 0.814 56 G HN 0.348 nan 8.290 nan 0.000 0.495 57 P HA 0.208 nan 4.420 nan 0.000 0.282 57 P C 0.169 177.486 177.300 0.028 0.000 1.262 57 P CA -0.100 63.016 63.100 0.027 0.000 0.773 57 P CB 0.813 32.526 31.700 0.022 0.000 0.879 58 N N 1.960 120.681 118.700 0.036 0.000 2.696 58 N HA -0.152 4.583 4.740 -0.008 0.000 0.256 58 N C -0.754 174.777 175.510 0.035 0.000 1.031 58 N CA 0.310 53.382 53.050 0.037 0.000 0.730 58 N CB -0.453 38.051 38.487 0.028 0.000 0.894 58 N HN 0.499 nan 8.380 nan 0.000 0.544 59 K N 1.153 121.576 120.400 0.037 0.000 2.144 59 K HA 0.399 4.715 4.320 -0.008 0.000 0.270 59 K C -1.954 174.670 176.600 0.039 0.000 1.005 59 K CA -1.298 55.006 56.287 0.028 0.000 0.932 59 K CB 0.832 33.339 32.500 0.012 0.000 1.021 59 K HN 0.192 nan 8.250 nan 0.000 0.462 60 P HA 0.119 nan 4.420 nan 0.000 0.272 60 P C -1.313 176.003 177.300 0.027 0.000 1.240 60 P CA -0.409 62.715 63.100 0.041 0.000 0.791 60 P CB 0.898 32.614 31.700 0.027 0.000 0.978 61 A N 1.092 123.956 122.820 0.073 0.000 2.539 61 A HA 0.728 5.043 4.320 -0.008 0.000 0.296 61 A C -0.849 176.796 177.584 0.102 0.000 1.073 61 A CA -0.790 51.291 52.037 0.074 0.000 0.700 61 A CB 1.143 20.319 19.000 0.294 0.000 1.296 61 A HN 0.431 nan 8.150 nan 0.000 0.405 62 I N 0.934 121.504 120.570 0.001 0.000 2.441 62 I HA 0.411 4.576 4.170 -0.008 0.000 0.295 62 I C -1.136 175.201 176.117 0.367 0.000 0.994 62 I CA -0.376 61.005 61.300 0.135 0.000 1.144 62 I CB 1.797 39.764 38.000 -0.054 0.000 1.314 62 I HN 0.682 nan 8.210 nan 0.000 0.445 63 F N 7.468 127.616 119.950 0.330 0.000 2.444 63 F HA 0.618 5.140 4.527 -0.008 0.000 0.342 63 F C -0.427 175.501 175.800 0.214 0.000 1.121 63 F CA -0.549 57.683 58.000 0.386 0.000 0.997 63 F CB 1.367 40.659 39.000 0.487 0.000 1.130 63 F HN 0.368 nan 8.300 nan 0.000 0.454 64 M N 6.672 126.158 119.600 -0.191 0.000 2.327 64 M HA 0.353 4.829 4.480 -0.008 0.000 0.298 64 M C -2.039 174.105 176.300 -0.260 0.000 1.065 64 M CA -0.463 54.734 55.300 -0.172 0.000 0.916 64 M CB 1.604 34.089 32.600 -0.192 0.000 1.630 64 M HN 0.720 nan 8.290 nan 0.000 0.442 65 D N 3.094 123.461 120.400 -0.055 0.000 2.419 65 D HA 0.713 5.349 4.640 -0.008 0.000 0.234 65 D C -1.325 175.014 176.300 0.065 0.000 1.014 65 D CA -0.501 53.540 54.000 0.069 0.000 0.919 65 D CB 1.856 42.882 40.800 0.377 0.000 1.366 65 D HN 0.616 nan 8.370 nan 0.000 0.490 66 c N -0.561 118.074 118.600 0.058 0.000 2.913 66 c HA 0.895 5.461 4.570 -0.008 0.000 0.322 66 c C 1.117 175.125 174.090 -0.135 0.000 1.292 66 c CA 0.031 56.347 56.329 -0.022 0.000 1.649 66 c CB 0.873 43.375 42.510 -0.014 0.000 2.139 66 c HN 1.133 nan 8.230 nan 0.000 0.475 67 G N 0.417 108.987 108.800 -0.383 0.000 2.176 67 G HA2 -0.272 3.683 3.960 -0.008 0.000 0.252 67 G HA3 -0.272 3.683 3.960 -0.008 0.000 0.252 67 G C 0.317 175.141 174.900 -0.126 0.000 1.024 67 G CA 0.430 45.149 45.100 -0.635 0.000 0.755 67 G HN 0.650 nan 8.290 nan 0.000 0.507 68 F N 0.356 120.135 119.950 -0.285 0.000 2.091 68 F HA 0.054 4.578 4.527 -0.006 0.000 0.299 68 F C 1.934 177.652 175.800 -0.136 0.000 1.103 68 F CA 1.882 59.740 58.000 -0.236 0.000 1.228 68 F CB -0.094 38.652 39.000 -0.423 0.000 0.984 68 F HN 0.469 nan 8.300 nan 0.000 0.477 69 H N -1.753 117.422 119.070 0.174 0.000 2.476 69 H HA 0.448 4.999 4.556 -0.008 0.000 0.328 69 H C 0.912 176.403 175.328 0.270 0.000 1.073 69 H CA -0.271 55.887 56.048 0.184 0.000 1.229 69 H CB 1.593 31.454 29.762 0.165 0.000 1.432 69 H HN 0.086 nan 8.280 nan 0.000 0.477 70 A N 3.863 126.951 122.820 0.446 0.000 1.940 70 A HA -0.200 4.115 4.320 -0.008 0.000 0.219 70 A C 2.158 180.135 177.584 0.655 0.000 1.176 70 A CA 1.510 53.907 52.037 0.599 0.000 0.631 70 A CB -0.303 19.058 19.000 0.601 0.000 0.814 70 A HN 0.862 nan 8.150 nan 0.000 0.446 71 R N 0.148 120.827 120.500 0.299 0.000 2.307 71 R HA 0.055 4.391 4.340 -0.008 0.000 0.199 71 R C -0.264 176.082 176.300 0.077 0.000 1.000 71 R CA 0.782 56.897 56.100 0.026 0.000 1.023 71 R CB -0.302 29.762 30.300 -0.394 0.000 0.908 71 R HN 0.494 nan 8.270 nan 0.000 0.473 72 E N 1.111 121.526 120.200 0.359 0.000 2.110 72 E HA -0.012 4.333 4.350 -0.008 0.000 0.300 72 E C -0.288 176.720 176.600 0.681 0.000 1.278 72 E CA -0.510 56.179 56.400 0.481 0.000 1.365 72 E CB 0.015 29.985 29.700 0.449 0.000 1.283 72 E HN 0.344 nan 8.360 nan 0.000 0.490 73 W N 0.391 121.820 121.300 0.215 0.000 2.392 73 W HA -0.125 4.530 4.660 -0.008 0.000 0.279 73 W C 1.776 178.480 176.519 0.307 0.000 1.225 73 W CA 0.078 57.475 57.345 0.087 0.000 1.233 73 W CB -0.391 28.796 29.460 -0.455 0.000 1.122 73 W HN 0.420 nan 8.180 nan 0.000 0.561 74 I N -0.146 120.761 120.570 0.562 0.000 2.676 74 I HA -0.208 3.958 4.170 -0.008 0.000 0.259 74 I C 2.603 179.014 176.117 0.489 0.000 1.194 74 I CA 1.568 63.215 61.300 0.579 0.000 1.473 74 I CB -0.713 37.557 38.000 0.449 0.000 1.096 74 I HN -0.138 nan 8.210 nan 0.000 0.443 75 S N 0.170 116.152 115.700 0.471 0.000 2.348 75 S HA -0.267 4.199 4.470 -0.008 0.000 0.221 75 S C 2.109 176.892 174.600 0.305 0.000 1.033 75 S CA 1.846 60.245 58.200 0.332 0.000 1.010 75 S CB -0.487 62.821 63.200 0.180 0.000 0.891 75 S HN 0.653 nan 8.310 nan 0.000 0.442 76 H N 1.501 120.676 119.070 0.176 0.000 2.352 76 H HA 0.103 4.655 4.556 -0.008 0.000 0.299 76 H C 2.436 177.834 175.328 0.116 0.000 1.097 76 H CA 1.454 57.538 56.048 0.060 0.000 1.311 76 H CB -0.922 28.740 29.762 -0.166 0.000 1.377 76 H HN 0.508 nan 8.280 nan 0.000 0.504 77 A N 0.521 123.575 122.820 0.391 0.000 1.933 77 A HA -0.184 4.131 4.320 -0.008 0.000 0.218 77 A C 2.184 179.954 177.584 0.309 0.000 1.175 77 A CA 1.536 53.764 52.037 0.318 0.000 0.628 77 A CB -0.951 18.291 19.000 0.404 0.000 0.814 77 A HN 0.431 nan 8.150 nan 0.000 0.444 78 F N 0.092 120.174 119.950 0.220 0.000 2.146 78 F HA -0.163 4.359 4.527 -0.008 0.000 0.298 78 F C 2.415 178.363 175.800 0.247 0.000 1.096 78 F CA 1.269 59.395 58.000 0.209 0.000 1.275 78 F CB -0.717 38.357 39.000 0.124 0.000 1.008 78 F HN 0.281 nan 8.300 nan 0.000 0.480 79 c N 0.544 119.150 118.600 0.010 0.000 2.413 79 c HA -0.210 4.355 4.570 -0.008 0.000 0.277 79 c C 2.751 176.858 174.090 0.028 0.000 1.265 79 c CA 1.463 57.764 56.329 -0.047 0.000 1.752 79 c CB -1.239 41.306 42.510 0.059 0.000 1.998 79 c HN 0.571 nan 8.230 nan 0.000 0.489 80 Q N -1.198 118.572 119.800 -0.051 0.000 2.046 80 Q HA -0.207 4.129 4.340 -0.008 0.000 0.200 80 Q C 2.274 178.421 176.000 0.245 0.000 0.975 80 Q CA 1.637 57.312 55.803 -0.213 0.000 0.836 80 Q CB -0.314 28.060 28.738 -0.607 0.000 0.896 80 Q HN 0.831 nan 8.270 nan 0.000 0.428 81 W N 0.661 121.996 121.300 0.058 0.000 2.338 81 W HA -0.260 4.395 4.660 -0.008 0.000 0.304 81 W C 1.875 178.313 176.519 -0.135 0.000 1.212 81 W CA 1.375 58.729 57.345 0.015 0.000 1.264 81 W CB -0.511 28.954 29.460 0.009 0.000 1.142 81 W HN 0.184 nan 8.180 nan 0.000 0.512 82 F N 0.993 120.823 119.950 -0.201 0.000 2.126 82 F HA -0.267 4.256 4.527 -0.007 0.000 0.299 82 F C 2.167 177.875 175.800 -0.154 0.000 1.096 82 F CA 2.609 60.434 58.000 -0.292 0.000 1.255 82 F CB -0.787 37.873 39.000 -0.566 0.000 0.997 82 F HN -0.306 nan 8.300 nan 0.000 0.479 83 V N 1.037 120.975 119.914 0.040 0.000 2.358 83 V HA -0.269 3.847 4.120 -0.008 0.000 0.246 83 V C 2.569 178.605 176.094 -0.096 0.000 1.047 83 V CA 2.205 64.522 62.300 0.028 0.000 1.035 83 V CB -0.807 31.229 31.823 0.356 0.000 0.658 83 V HN 0.342 nan 8.190 nan 0.000 0.452 84 R N 0.116 120.583 120.500 -0.055 0.000 2.081 84 R HA -0.236 4.099 4.340 -0.008 0.000 0.235 84 R C 2.307 178.378 176.300 -0.383 0.000 1.131 84 R CA 2.063 58.007 56.100 -0.259 0.000 0.960 84 R CB -0.192 29.710 30.300 -0.664 0.000 0.856 84 R HN 0.481 nan 8.270 nan 0.000 0.436 85 E N 0.206 120.124 120.200 -0.470 0.000 2.106 85 E HA -0.100 4.245 4.350 -0.008 0.000 0.192 85 E C 1.671 178.083 176.600 -0.314 0.000 0.984 85 E CA 1.520 57.686 56.400 -0.389 0.000 0.806 85 E CB -0.153 29.364 29.700 -0.306 0.000 0.750 85 E HN 0.463 nan 8.360 nan 0.000 0.458 86 A N 0.169 122.722 122.820 -0.446 0.000 1.877 86 A HA -0.161 4.155 4.320 -0.008 0.000 0.216 86 A C 2.461 179.959 177.584 -0.143 0.000 1.186 86 A CA 2.119 53.941 52.037 -0.358 0.000 0.620 86 A CB -1.054 17.612 19.000 -0.557 0.000 0.822 86 A HN 0.289 nan 8.150 nan 0.000 0.443 87 V N -2.160 117.660 119.914 -0.156 0.000 2.358 87 V HA -0.145 3.970 4.120 -0.008 0.000 0.246 87 V C 2.301 178.367 176.094 -0.047 0.000 1.047 87 V CA 1.876 64.128 62.300 -0.081 0.000 1.035 87 V CB -1.061 30.696 31.823 -0.109 0.000 0.658 87 V HN 0.338 nan 8.190 nan 0.000 0.452 88 L N 2.224 123.375 121.223 -0.119 0.000 2.141 88 L HA -0.049 4.287 4.340 -0.008 0.000 0.209 88 L C 2.493 179.317 176.870 -0.077 0.000 1.094 88 L CA 2.766 57.527 54.840 -0.132 0.000 0.763 88 L CB -0.859 41.072 42.059 -0.214 0.000 0.908 88 L HN 0.725 nan 8.230 nan 0.000 0.437 89 T N -4.319 110.222 114.554 -0.023 0.000 3.044 89 T HA 0.006 4.352 4.350 -0.008 0.000 0.250 89 T C 0.667 175.428 174.700 0.101 0.000 1.081 89 T CA -0.268 61.874 62.100 0.070 0.000 1.040 89 T CB -0.705 68.200 68.868 0.061 0.000 0.962 89 T HN 0.190 nan 8.240 nan 0.000 0.506 90 Y N 2.610 122.902 120.300 -0.013 0.000 2.544 90 Y HA 0.394 4.940 4.550 -0.007 0.000 0.330 90 Y C 1.441 177.352 175.900 0.017 0.000 1.136 90 Y CA 0.634 58.732 58.100 -0.002 0.000 1.417 90 Y CB -0.101 38.352 38.460 -0.011 0.000 1.229 90 Y HN 0.418 nan 8.280 nan 0.000 0.532 91 G N 3.970 112.364 108.800 -0.676 0.000 2.176 91 G HA2 -0.399 3.557 3.960 -0.008 0.000 0.253 91 G HA3 -0.399 3.557 3.960 -0.008 0.000 0.253 91 G C 0.312 175.131 174.900 -0.134 0.000 0.979 91 G CA 0.710 45.544 45.100 -0.443 0.000 0.641 91 G HN 0.768 nan 8.290 nan 0.000 0.530 92 Y N 0.189 120.365 120.300 -0.207 0.000 2.701 92 Y HA 0.489 5.035 4.550 -0.008 0.000 0.275 92 Y C 0.817 176.641 175.900 -0.127 0.000 1.133 92 Y CA 0.775 58.793 58.100 -0.137 0.000 1.241 92 Y CB 0.718 39.120 38.460 -0.097 0.000 1.389 92 Y HN 0.143 nan 8.280 nan 0.000 0.486 93 E N 0.863 120.996 120.200 -0.112 0.000 2.151 93 E HA 0.191 4.536 4.350 -0.008 0.000 0.275 93 E C 0.750 177.226 176.600 -0.207 0.000 0.936 93 E CA 0.547 56.842 56.400 -0.174 0.000 0.777 93 E CB 1.933 31.625 29.700 -0.012 0.000 1.108 93 E HN 0.428 nan 8.360 nan 0.000 0.401 94 S N 4.609 120.143 115.700 -0.276 0.000 2.382 94 S HA -0.181 4.285 4.470 -0.008 0.000 0.228 94 S C 1.454 175.808 174.600 -0.410 0.000 1.027 94 S CA 0.990 58.980 58.200 -0.349 0.000 0.991 94 S CB -0.325 62.626 63.200 -0.415 0.000 0.823 94 S HN 0.623 nan 8.310 nan 0.000 0.469 95 H N 0.304 119.181 119.070 -0.321 0.000 2.333 95 H HA 0.119 4.670 4.556 -0.008 0.000 0.302 95 H C 2.158 176.889 175.328 -0.995 0.000 1.075 95 H CA 1.796 57.479 56.048 -0.607 0.000 1.348 95 H CB -0.463 28.978 29.762 -0.535 0.000 1.393 95 H HN 0.490 nan 8.280 nan 0.000 0.509 96 M N 0.793 120.132 119.600 -0.436 0.000 2.229 96 M HA -0.093 4.383 4.480 -0.008 0.000 0.264 96 M C 1.954 178.289 176.300 0.059 0.000 1.063 96 M CA 1.323 56.528 55.300 -0.158 0.000 1.114 96 M CB -0.373 32.258 32.600 0.053 0.000 1.387 96 M HN 0.003 nan 8.290 nan 0.000 0.420 97 T N 0.060 114.583 114.554 -0.053 0.000 2.746 97 T HA -0.181 4.165 4.350 -0.008 0.000 0.267 97 T C 1.673 176.423 174.700 0.083 0.000 1.039 97 T CA 1.773 63.849 62.100 -0.041 0.000 1.142 97 T CB -0.300 68.389 68.868 -0.298 0.000 0.866 97 T HN 0.608 nan 8.240 nan 0.000 0.444 98 E N 0.379 120.553 120.200 -0.043 0.000 2.077 98 E HA -0.118 4.228 4.350 -0.008 0.000 0.193 98 E C 1.871 178.617 176.600 0.243 0.000 0.989 98 E CA 1.020 57.446 56.400 0.044 0.000 0.800 98 E CB -0.280 29.399 29.700 -0.035 0.000 0.746 98 E HN 0.625 nan 8.360 nan 0.000 0.452 99 F N 0.757 120.813 119.950 0.178 0.000 2.043 99 F HA -0.253 4.270 4.527 -0.007 0.000 0.297 99 F C 2.316 178.221 175.800 0.176 0.000 1.121 99 F CA 0.602 58.723 58.000 0.200 0.000 1.199 99 F CB -0.173 39.025 39.000 0.331 0.000 0.968 99 F HN 0.089 nan 8.300 nan 0.000 0.478 100 L N -0.326 121.161 121.223 0.441 0.000 2.478 100 L HA -0.122 4.213 4.340 -0.008 0.000 0.223 100 L C 1.641 178.605 176.870 0.158 0.000 1.140 100 L CA 0.307 55.297 54.840 0.250 0.000 0.842 100 L CB -0.607 41.516 42.059 0.107 0.000 0.953 100 L HN 0.174 nan 8.230 nan 0.000 0.452 101 N N 0.485 119.326 118.700 0.234 0.000 2.250 101 N HA -0.081 4.655 4.740 -0.008 0.000 0.181 101 N C 1.653 177.225 175.510 0.103 0.000 1.017 101 N CA 1.027 54.177 53.050 0.166 0.000 0.866 101 N CB 0.144 38.733 38.487 0.171 0.000 0.985 101 N HN 0.346 nan 8.380 nan 0.000 0.429 102 K N -0.158 120.310 120.400 0.114 0.000 2.284 102 K HA 0.133 4.448 4.320 -0.008 0.000 0.198 102 K C 0.168 176.787 176.600 0.032 0.000 1.048 102 K CA 0.404 56.734 56.287 0.073 0.000 0.987 102 K CB 0.329 32.883 32.500 0.091 0.000 0.800 102 K HN 0.097 nan 8.250 nan 0.000 0.486 103 L N -2.339 118.891 121.223 0.012 0.000 2.341 103 L HA 0.583 4.918 4.340 -0.008 0.000 0.254 103 L C -1.440 175.360 176.870 -0.118 0.000 1.040 103 L CA -1.090 53.705 54.840 -0.076 0.000 0.837 103 L CB 1.214 43.174 42.059 -0.165 0.000 1.425 103 L HN -0.279 nan 8.230 nan 0.000 0.414 104 D N 0.449 120.742 120.400 -0.178 0.000 2.185 104 D HA 0.481 5.116 4.640 -0.008 0.000 0.247 104 D C -1.270 174.837 176.300 -0.321 0.000 1.027 104 D CA 0.297 54.169 54.000 -0.214 0.000 0.861 104 D CB 1.846 42.474 40.800 -0.287 0.000 1.202 104 D HN 0.390 nan 8.370 nan 0.000 0.453 105 F N 1.286 121.193 119.950 -0.070 0.000 2.404 105 F HA 0.253 4.775 4.527 -0.008 0.000 0.354 105 F C 0.094 175.825 175.800 -0.116 0.000 1.122 105 F CA -0.757 57.240 58.000 -0.005 0.000 1.080 105 F CB 0.785 39.886 39.000 0.169 0.000 1.131 105 F HN 0.182 nan 8.300 nan 0.000 0.471 106 Y N 3.225 123.645 120.300 0.201 0.000 2.425 106 Y HA 0.451 4.997 4.550 -0.006 0.000 0.347 106 Y C -0.247 175.510 175.900 -0.239 0.000 0.976 106 Y CA -0.782 57.327 58.100 0.015 0.000 1.190 106 Y CB 0.899 39.415 38.460 0.095 0.000 1.136 106 Y HN 0.165 nan 8.280 nan 0.000 0.517 107 V N 6.271 126.189 119.914 0.007 0.000 2.357 107 V HA 0.235 4.350 4.120 -0.008 0.000 0.284 107 V C -0.299 175.761 176.094 -0.056 0.000 1.018 107 V CA -0.876 61.383 62.300 -0.069 0.000 0.841 107 V CB 1.630 33.500 31.823 0.079 0.000 0.991 107 V HN 0.624 nan 8.190 nan 0.000 0.437 108 L N 8.227 129.368 121.223 -0.138 0.000 2.272 108 L HA 0.406 4.741 4.340 -0.008 0.000 0.284 108 L C -1.581 175.344 176.870 0.091 0.000 1.045 108 L CA -1.822 53.023 54.840 0.008 0.000 0.842 108 L CB 2.199 44.275 42.059 0.028 0.000 1.224 108 L HN 0.438 nan 8.230 nan 0.000 0.430 109 P HA -0.082 nan 4.420 nan 0.000 0.216 109 P C -0.453 176.927 177.300 0.133 0.000 1.153 109 P CA 0.874 64.095 63.100 0.201 0.000 0.848 109 P CB 0.296 32.208 31.700 0.354 0.000 0.787 110 V N -0.348 119.660 119.914 0.157 0.000 2.610 110 V HA 0.123 4.239 4.120 -0.008 0.000 0.298 110 V C 0.717 176.791 176.094 -0.033 0.000 1.067 110 V CA -0.469 61.836 62.300 0.009 0.000 0.894 110 V CB 1.862 33.703 31.823 0.030 0.000 1.015 110 V HN -0.148 nan 8.190 nan 0.000 0.432 111 L N 4.018 125.210 121.223 -0.051 0.000 2.034 111 L HA 0.285 4.620 4.340 -0.008 0.000 0.203 111 L C 1.398 178.182 176.870 -0.144 0.000 1.074 111 L CA 1.762 56.551 54.840 -0.086 0.000 0.748 111 L CB -0.158 41.811 42.059 -0.151 0.000 0.905 111 L HN 0.728 nan 8.230 nan 0.000 0.439 112 N N 0.371 119.001 118.700 -0.117 0.000 3.124 112 N HA 0.080 4.816 4.740 -0.008 0.000 0.284 112 N C 0.971 176.476 175.510 -0.009 0.000 1.209 112 N CA 0.236 53.259 53.050 -0.045 0.000 1.149 112 N CB -0.371 38.142 38.487 0.043 0.000 1.434 112 N HN 0.413 nan 8.380 nan 0.000 0.529 113 I N 0.155 120.617 120.570 -0.180 0.000 2.252 113 I HA -0.226 3.939 4.170 -0.008 0.000 0.245 113 I C 1.262 177.292 176.117 -0.145 0.000 1.102 113 I CA 0.838 61.910 61.300 -0.380 0.000 1.385 113 I CB 0.055 37.548 38.000 -0.844 0.000 1.064 113 I HN 0.280 nan 8.210 nan 0.000 0.414 114 D N 0.928 121.292 120.400 -0.060 0.000 2.117 114 D HA -0.142 4.494 4.640 -0.008 0.000 0.197 114 D C 2.226 178.599 176.300 0.123 0.000 0.987 114 D CA 1.624 55.640 54.000 0.026 0.000 0.829 114 D CB -0.635 40.190 40.800 0.042 0.000 0.961 114 D HN 0.390 nan 8.370 nan 0.000 0.460 115 G N -0.487 108.434 108.800 0.203 0.000 2.408 115 G HA2 -0.300 3.655 3.960 -0.008 0.000 0.217 115 G HA3 -0.300 3.655 3.960 -0.008 0.000 0.217 115 G C 1.593 176.781 174.900 0.481 0.000 1.150 115 G CA 0.468 45.798 45.100 0.384 0.000 0.776 115 G HN 0.248 nan 8.290 nan 0.000 0.542 116 Y N 1.324 121.796 120.300 0.287 0.000 2.145 116 Y HA -0.053 4.492 4.550 -0.009 0.000 0.286 116 Y C 2.601 178.704 175.900 0.339 0.000 1.145 116 Y CA 1.103 59.393 58.100 0.316 0.000 1.148 116 Y CB -0.239 38.342 38.460 0.203 0.000 0.981 116 Y HN 0.180 nan 8.280 nan 0.000 0.507 117 I N -1.196 119.504 120.570 0.217 0.000 2.208 117 I HA -0.371 3.794 4.170 -0.008 0.000 0.245 117 I C 2.079 178.325 176.117 0.215 0.000 1.097 117 I CA 1.766 63.154 61.300 0.146 0.000 1.363 117 I CB -0.593 37.490 38.000 0.138 0.000 1.051 117 I HN 0.227 nan 8.210 nan 0.000 0.413 118 Y N 1.819 122.173 120.300 0.091 0.000 2.274 118 Y HA -0.277 4.269 4.550 -0.006 0.000 0.290 118 Y C 2.834 178.802 175.900 0.114 0.000 1.145 118 Y CA 1.955 60.074 58.100 0.031 0.000 1.203 118 Y CB -0.394 37.983 38.460 -0.138 0.000 0.984 118 Y HN 0.299 nan 8.280 nan 0.000 0.533 119 T N -4.349 110.391 114.554 0.309 0.000 3.055 119 T HA -0.159 4.186 4.350 -0.008 0.000 0.265 119 T C 1.402 176.229 174.700 0.212 0.000 1.111 119 T CA 0.889 63.152 62.100 0.272 0.000 1.118 119 T CB -0.635 68.528 68.868 0.493 0.000 0.909 119 T HN 0.442 nan 8.240 nan 0.000 0.501 120 W N 2.122 123.448 121.300 0.043 0.000 2.812 120 W HA 0.179 4.834 4.660 -0.008 0.000 0.263 120 W C 2.706 179.211 176.519 -0.024 0.000 1.284 120 W CA 0.903 58.260 57.345 0.019 0.000 1.430 120 W CB 0.075 29.442 29.460 -0.155 0.000 1.088 120 W HN 0.453 nan 8.180 nan 0.000 0.623 121 T N -3.783 110.841 114.554 0.116 0.000 3.042 121 T HA 0.204 4.549 4.350 -0.008 0.000 0.245 121 T C 1.546 176.172 174.700 -0.123 0.000 1.029 121 T CA 0.671 62.781 62.100 0.016 0.000 1.120 121 T CB 0.130 69.010 68.868 0.019 0.000 0.917 121 T HN -0.053 nan 8.240 nan 0.000 0.467 122 K N 0.068 120.273 120.400 -0.325 0.000 2.493 122 K HA 0.306 4.622 4.320 -0.008 0.000 0.201 122 K C -0.173 176.179 176.600 -0.412 0.000 1.355 122 K CA -0.026 55.992 56.287 -0.448 0.000 0.953 122 K CB 0.709 32.762 32.500 -0.745 0.000 1.316 122 K HN 0.145 nan 8.250 nan 0.000 0.522 123 N N 0.878 119.301 118.700 -0.461 0.000 2.664 123 N HA 0.106 4.841 4.740 -0.008 0.000 0.268 123 N C -0.149 175.351 175.510 -0.016 0.000 1.222 123 N CA -0.149 52.801 53.050 -0.167 0.000 0.805 123 N CB 1.315 39.792 38.487 -0.017 0.000 1.399 123 N HN -0.153 nan 8.380 nan 0.000 0.547 124 R N 2.895 123.350 120.500 -0.075 0.000 2.170 124 R HA 0.061 4.396 4.340 -0.008 0.000 0.242 124 R C 0.875 177.113 176.300 -0.102 0.000 1.145 124 R CA 1.723 57.730 56.100 -0.154 0.000 0.984 124 R CB -0.024 30.099 30.300 -0.295 0.000 0.869 124 R HN 0.578 nan 8.270 nan 0.000 0.455 125 M N -0.643 118.963 119.600 0.009 0.000 2.453 125 M HA 0.078 4.554 4.480 -0.008 0.000 0.239 125 M C -0.233 176.128 176.300 0.101 0.000 1.151 125 M CA -0.344 54.965 55.300 0.015 0.000 0.989 125 M CB -0.599 32.022 32.600 0.036 0.000 1.548 125 M HN 0.188 nan 8.290 nan 0.000 0.479 126 W N 1.922 123.260 121.300 0.063 0.000 2.158 126 W HA 0.013 4.667 4.660 -0.010 0.000 0.339 126 W C 1.081 177.643 176.519 0.073 0.000 1.294 126 W CA 0.621 58.047 57.345 0.135 0.000 1.231 126 W CB 0.835 30.507 29.460 0.353 0.000 1.143 126 W HN 0.307 nan 8.180 nan 0.000 0.571 127 R N 2.392 122.498 120.500 -0.656 0.000 2.302 127 R HA 0.103 4.439 4.340 -0.008 0.000 0.187 127 R C 0.458 176.623 176.300 -0.224 0.000 0.904 127 R CA 0.085 55.959 56.100 -0.377 0.000 1.105 127 R CB 0.178 30.199 30.300 -0.465 0.000 1.239 127 R HN 0.313 nan 8.270 nan 0.000 0.620 128 K N 1.079 121.130 120.400 -0.582 0.000 2.273 128 K HA 0.111 4.426 4.320 -0.008 0.000 0.240 128 K C 0.330 177.111 176.600 0.303 0.000 1.056 128 K CA 0.261 56.498 56.287 -0.082 0.000 0.910 128 K CB 0.566 32.979 32.500 -0.145 0.000 1.196 128 K HN 0.192 nan 8.250 nan 0.000 0.509 129 T N -0.947 113.751 114.554 0.239 0.000 2.689 129 T HA 0.153 4.498 4.350 -0.008 0.000 0.308 129 T C 0.706 175.543 174.700 0.228 0.000 1.021 129 T CA -0.383 61.835 62.100 0.196 0.000 0.973 129 T CB 0.461 69.360 68.868 0.052 0.000 1.113 129 T HN 0.359 nan 8.240 nan 0.000 0.522 130 R N 0.629 121.126 120.500 -0.006 0.000 2.700 130 R HA 0.267 4.602 4.340 -0.008 0.000 0.399 130 R C 0.354 176.398 176.300 -0.427 0.000 1.115 130 R CA -0.277 55.705 56.100 -0.196 0.000 1.058 130 R CB -0.089 30.048 30.300 -0.271 0.000 1.389 130 R HN 0.853 nan 8.270 nan 0.000 0.582 131 S N 0.123 115.458 115.700 -0.608 0.000 2.592 131 S HA 0.249 4.715 4.470 -0.008 0.000 0.271 131 S C 0.752 174.890 174.600 -0.770 0.000 1.326 131 S CA -0.473 56.865 58.200 -1.437 0.000 1.024 131 S CB 1.336 63.956 63.200 -0.968 0.000 0.921 131 S HN 0.273 nan 8.310 nan 0.000 0.527 132 T N 0.777 114.898 114.554 -0.723 0.000 2.828 132 T HA 0.416 4.761 4.350 -0.008 0.000 0.290 132 T C -0.357 174.280 174.700 -0.104 0.000 1.019 132 T CA -0.870 61.101 62.100 -0.214 0.000 1.031 132 T CB 0.087 68.947 68.868 -0.014 0.000 1.001 132 T HN 0.688 nan 8.240 nan 0.000 0.531 133 N N 0.131 118.806 118.700 -0.042 0.000 2.240 133 N HA 0.535 5.271 4.740 -0.008 0.000 0.302 133 N C -0.710 174.802 175.510 0.004 0.000 1.106 133 N CA -0.628 52.421 53.050 -0.002 0.000 0.778 133 N CB 2.113 40.579 38.487 -0.035 0.000 1.431 133 N HN 0.985 nan 8.380 nan 0.000 0.479 134 A N 0.055 122.890 122.820 0.026 0.000 2.440 134 A HA 0.505 4.821 4.320 -0.008 0.000 0.251 134 A C 1.284 178.872 177.584 0.005 0.000 1.089 134 A CA 0.780 52.831 52.037 0.023 0.000 0.779 134 A CB -0.467 18.555 19.000 0.037 0.000 1.022 134 A HN 0.968 nan 8.150 nan 0.000 0.492 135 G N 0.837 109.639 108.800 0.004 0.000 2.179 135 G HA2 -0.136 3.819 3.960 -0.008 0.000 0.260 135 G HA3 -0.136 3.819 3.960 -0.008 0.000 0.260 135 G C 0.496 175.387 174.900 -0.015 0.000 0.977 135 G CA 1.087 46.185 45.100 -0.003 0.000 0.641 135 G HN 1.896 nan 8.290 nan 0.000 0.533 136 T N -1.585 112.955 114.554 -0.023 0.000 2.883 136 T HA 0.603 4.948 4.350 -0.008 0.000 0.301 136 T C 1.503 176.187 174.700 -0.027 0.000 1.158 136 T CA 1.139 63.219 62.100 -0.033 0.000 1.007 136 T CB 1.356 70.187 68.868 -0.063 0.000 1.186 136 T HN 0.792 nan 8.240 nan 0.000 0.499 137 T N -0.481 114.060 114.554 -0.022 0.000 3.081 137 T HA 0.157 4.503 4.350 -0.008 0.000 0.255 137 T C 1.027 175.718 174.700 -0.015 0.000 1.113 137 T CA 0.040 62.131 62.100 -0.014 0.000 1.082 137 T CB -0.766 68.099 68.868 -0.005 0.000 0.939 137 T HN 0.554 nan 8.240 nan 0.000 0.506 138 c N 3.101 121.686 118.600 -0.024 0.000 2.648 138 c HA 0.450 5.016 4.570 -0.008 0.000 0.419 138 c C 0.578 174.663 174.090 -0.008 0.000 1.352 138 c CA -1.118 55.206 56.329 -0.009 0.000 1.816 138 c CB -1.113 41.368 42.510 -0.048 0.000 2.598 138 c HN 0.478 nan 8.230 nan 0.000 0.598 139 I N 3.147 123.756 120.570 0.065 0.000 2.460 139 I HA 0.656 4.822 4.170 -0.008 0.000 0.298 139 I C 0.679 176.919 176.117 0.205 0.000 0.989 139 I CA 0.687 62.015 61.300 0.047 0.000 1.173 139 I CB 0.599 38.545 38.000 -0.089 0.000 1.338 139 I HN 1.009 nan 8.210 nan 0.000 0.456 140 G N 4.215 113.083 108.800 0.113 0.000 2.692 140 G HA2 -0.070 3.885 3.960 -0.008 0.000 0.686 140 G HA3 -0.070 3.885 3.960 -0.008 0.000 0.686 140 G C -0.669 174.369 174.900 0.231 0.000 1.243 140 G CA -0.924 44.291 45.100 0.193 0.000 0.782 140 G HN 0.670 nan 8.290 nan 0.000 0.625 141 T N 0.985 115.646 114.554 0.179 0.000 2.908 141 T HA 0.540 4.886 4.350 -0.008 0.000 0.290 141 T C -0.571 174.196 174.700 0.111 0.000 1.034 141 T CA -0.399 61.805 62.100 0.174 0.000 1.010 141 T CB 1.892 70.784 68.868 0.041 0.000 1.068 141 T HN 0.744 nan 8.240 nan 0.000 0.481 142 D N 3.105 123.571 120.400 0.108 0.000 2.338 142 D HA 0.169 4.805 4.640 -0.008 0.000 0.255 142 D C -1.151 175.275 176.300 0.210 0.000 1.237 142 D CA -2.202 51.903 54.000 0.175 0.000 0.883 142 D CB 1.333 42.240 40.800 0.177 0.000 1.087 142 D HN 0.088 nan 8.370 nan 0.000 0.485 143 P HA -0.139 nan 4.420 nan 0.000 0.218 143 P C 0.717 178.310 177.300 0.488 0.000 1.148 143 P CA 0.694 63.899 63.100 0.174 0.000 0.822 143 P CB 0.383 32.036 31.700 -0.077 0.000 0.784 144 N N -0.374 118.677 118.700 0.585 0.000 2.362 144 N HA 0.009 4.744 4.740 -0.008 0.000 0.204 144 N C 0.857 176.621 175.510 0.424 0.000 1.166 144 N CA 0.116 53.523 53.050 0.595 0.000 0.831 144 N CB -0.222 38.542 38.487 0.463 0.000 1.008 144 N HN -0.091 nan 8.380 nan 0.000 0.472 145 R N -0.953 119.765 120.500 0.363 0.000 2.549 145 R HA 0.222 4.557 4.340 -0.008 0.000 0.344 145 R C 0.333 176.819 176.300 0.310 0.000 0.979 145 R CA -0.088 56.165 56.100 0.256 0.000 1.140 145 R CB -0.294 30.079 30.300 0.121 0.000 1.377 145 R HN 0.244 nan 8.270 nan 0.000 0.541 146 N N 0.061 118.965 118.700 0.340 0.000 2.203 146 N HA 0.119 4.854 4.740 -0.008 0.000 0.207 146 N C -0.668 174.804 175.510 -0.064 0.000 1.130 146 N CA -0.024 53.134 53.050 0.180 0.000 0.861 146 N CB 0.457 38.912 38.487 -0.053 0.000 1.005 146 N HN -0.104 nan 8.380 nan 0.000 0.507 147 F N 0.595 120.603 119.950 0.097 0.000 2.403 147 F HA 0.191 4.716 4.527 -0.003 0.000 0.326 147 F C 1.016 176.801 175.800 -0.026 0.000 1.081 147 F CA -0.865 57.069 58.000 -0.111 0.000 1.041 147 F CB 0.817 39.764 39.000 -0.088 0.000 1.234 147 F HN -0.149 nan 8.300 nan 0.000 0.503 148 D N 2.003 122.397 120.400 -0.010 0.000 2.934 148 D HA 0.327 4.962 4.640 -0.008 0.000 0.237 148 D C -0.882 175.589 176.300 0.286 0.000 1.158 148 D CA 0.228 54.278 54.000 0.083 0.000 0.971 148 D CB -0.478 40.330 40.800 0.012 0.000 1.123 148 D HN 0.510 nan 8.370 nan 0.000 0.467 149 A N 0.167 123.129 122.820 0.238 0.000 2.410 149 A HA 0.591 4.907 4.320 -0.008 0.000 0.289 149 A C 1.025 178.397 177.584 -0.353 0.000 1.200 149 A CA -0.310 51.719 52.037 -0.012 0.000 0.751 149 A CB 0.876 19.995 19.000 0.198 0.000 1.161 149 A HN 0.330 nan 8.150 nan 0.000 0.459 150 G N 1.169 109.606 108.800 -0.605 0.000 2.341 150 G HA2 -0.280 3.675 3.960 -0.008 0.000 0.292 150 G HA3 -0.280 3.675 3.960 -0.008 0.000 0.292 150 G C 0.254 175.118 174.900 -0.059 0.000 1.021 150 G CA 0.712 45.552 45.100 -0.434 0.000 0.905 150 G HN 1.557 nan 8.290 nan 0.000 0.508 151 W N -1.110 120.117 121.300 -0.122 0.000 2.343 151 W HA 0.306 4.964 4.660 -0.003 0.000 0.337 151 W C 1.339 177.837 176.519 -0.035 0.000 1.320 151 W CA 0.594 57.907 57.345 -0.054 0.000 1.290 151 W CB -0.003 29.425 29.460 -0.054 0.000 1.206 151 W HN 0.911 nan 8.180 nan 0.000 0.565 152 c N 4.565 122.639 118.600 -0.876 0.000 4.259 152 c HA -0.303 4.262 4.570 -0.008 0.000 0.294 152 c C 1.715 175.573 174.090 -0.387 0.000 1.459 152 c CA 1.542 57.356 56.329 -0.859 0.000 2.016 152 c CB -2.689 38.926 42.510 -1.493 0.000 1.274 152 c HN 0.941 nan 8.230 nan 0.000 0.792 153 T N -2.927 111.507 114.554 -0.200 0.000 3.685 153 T HA 0.293 4.638 4.350 -0.008 0.000 0.215 153 T C 0.676 175.344 174.700 -0.053 0.000 0.797 153 T CA 0.873 62.921 62.100 -0.087 0.000 1.962 153 T CB -0.302 68.559 68.868 -0.012 0.000 2.541 153 T HN 0.594 nan 8.240 nan 0.000 0.359 154 T N 0.270 114.826 114.554 0.004 0.000 2.834 154 T HA 0.436 4.781 4.350 -0.008 0.000 0.298 154 T C 1.259 175.968 174.700 0.016 0.000 0.966 154 T CA 0.915 63.023 62.100 0.014 0.000 1.141 154 T CB -0.666 68.222 68.868 0.032 0.000 0.905 154 T HN 1.453 nan 8.240 nan 0.000 0.535 155 G N 2.799 111.605 108.800 0.009 0.000 2.176 155 G HA2 0.077 4.032 3.960 -0.008 0.000 0.232 155 G HA3 0.077 4.032 3.960 -0.008 0.000 0.232 155 G C 0.104 175.011 174.900 0.011 0.000 0.986 155 G CA -0.085 45.033 45.100 0.029 0.000 0.643 155 G HN 1.263 nan 8.290 nan 0.000 0.522 156 A N -0.697 122.104 122.820 -0.032 0.000 2.384 156 A HA 0.933 5.248 4.320 -0.008 0.000 0.312 156 A C 0.034 177.576 177.584 -0.071 0.000 1.113 156 A CA 0.477 52.477 52.037 -0.060 0.000 0.779 156 A CB 1.847 20.763 19.000 -0.139 0.000 1.307 156 A HN 1.488 nan 8.150 nan 0.000 0.436 157 S N -0.839 114.838 115.700 -0.038 0.000 2.501 157 S HA 0.510 4.975 4.470 -0.008 0.000 0.301 157 S C 1.020 175.661 174.600 0.067 0.000 1.096 157 S CA 0.244 58.448 58.200 0.007 0.000 1.063 157 S CB 1.068 64.291 63.200 0.039 0.000 1.042 157 S HN 1.224 nan 8.310 nan 0.000 0.494 158 T N 0.014 114.602 114.554 0.057 0.000 3.107 158 T HA 0.155 4.500 4.350 -0.008 0.000 0.249 158 T C 0.202 175.013 174.700 0.184 0.000 1.096 158 T CA -0.085 62.093 62.100 0.129 0.000 1.012 158 T CB -0.194 68.691 68.868 0.029 0.000 0.977 158 T HN 0.487 nan 8.240 nan 0.000 0.527 159 D N 3.014 123.465 120.400 0.084 0.000 2.316 159 D HA 0.221 4.856 4.640 -0.008 0.000 0.245 159 D C -1.421 174.675 176.300 -0.341 0.000 1.171 159 D CA -2.592 51.356 54.000 -0.088 0.000 0.856 159 D CB 1.994 42.757 40.800 -0.061 0.000 1.090 159 D HN 0.017 nan 8.370 nan 0.000 0.476 160 P HA -0.084 nan 4.420 nan 0.000 0.225 160 P C 1.069 178.079 177.300 -0.484 0.000 1.148 160 P CA 0.539 62.859 63.100 -1.300 0.000 0.779 160 P CB 0.165 31.306 31.700 -0.932 0.000 0.780 161 c N -0.968 117.474 118.600 -0.263 0.000 2.539 161 c HA 0.152 4.717 4.570 -0.008 0.000 0.268 161 c C 1.035 175.078 174.090 -0.079 0.000 1.395 161 c CA -0.117 56.142 56.329 -0.117 0.000 1.757 161 c CB -1.344 41.119 42.510 -0.079 0.000 1.851 161 c HN 0.203 nan 8.230 nan 0.000 0.545 162 D N 0.986 121.340 120.400 -0.076 0.000 2.313 162 D HA 0.081 4.717 4.640 -0.008 0.000 0.247 162 D C 1.085 177.364 176.300 -0.035 0.000 1.094 162 D CA -0.005 53.970 54.000 -0.040 0.000 0.925 162 D CB 0.541 41.334 40.800 -0.011 0.000 1.188 162 D HN 0.246 nan 8.370 nan 0.000 0.430 163 E N -0.128 120.027 120.200 -0.076 0.000 2.274 163 E HA -0.078 4.267 4.350 -0.008 0.000 0.194 163 E C 1.092 177.656 176.600 -0.060 0.000 0.996 163 E CA 0.841 57.163 56.400 -0.129 0.000 0.840 163 E CB 0.020 29.624 29.700 -0.159 0.000 0.772 163 E HN 0.487 nan 8.360 nan 0.000 0.491 164 T N -1.895 112.657 114.554 -0.004 0.000 3.243 164 T HA 0.045 4.390 4.350 -0.008 0.000 0.264 164 T C 0.278 175.025 174.700 0.078 0.000 1.000 164 T CA -0.671 61.451 62.100 0.036 0.000 0.901 164 T CB -0.717 68.159 68.868 0.012 0.000 1.083 164 T HN -0.057 nan 8.240 nan 0.000 0.559 165 Y N 2.465 122.745 120.300 -0.033 0.000 2.721 165 Y HA 0.171 4.715 4.550 -0.010 0.000 0.329 165 Y C 1.595 177.501 175.900 0.010 0.000 1.211 165 Y CA -1.537 56.549 58.100 -0.024 0.000 1.512 165 Y CB 0.190 38.640 38.460 -0.017 0.000 1.249 165 Y HN 0.539 nan 8.280 nan 0.000 0.549 166 c N 4.421 122.756 118.600 -0.443 0.000 2.562 166 c HA 0.612 5.177 4.570 -0.008 0.000 0.266 166 c C 1.090 174.961 174.090 -0.365 0.000 1.382 166 c CA 0.142 56.243 56.329 -0.380 0.000 1.742 166 c CB -1.620 40.549 42.510 -0.569 0.000 1.812 166 c HN 1.456 nan 8.230 nan 0.000 0.559 167 G N 0.677 108.758 108.800 -1.198 0.000 2.663 167 G HA2 0.011 3.966 3.960 -0.008 0.000 0.686 167 G HA3 0.011 3.966 3.960 -0.008 0.000 0.686 167 G C 0.438 175.255 174.900 -0.139 0.000 1.288 167 G CA 0.279 44.964 45.100 -0.691 0.000 0.836 167 G HN 1.244 nan 8.290 nan 0.000 0.584 168 S N -0.574 115.173 115.700 0.077 0.000 2.481 168 S HA 0.565 5.031 4.470 -0.008 0.000 0.231 168 S C 1.130 175.832 174.600 0.170 0.000 0.996 168 S CA 1.814 60.127 58.200 0.189 0.000 0.942 168 S CB 0.091 63.374 63.200 0.140 0.000 0.768 168 S HN 2.518 nan 8.310 nan 0.000 0.520 169 A N -0.016 122.811 122.820 0.012 0.000 2.567 169 A HA 0.747 5.062 4.320 -0.008 0.000 0.291 169 A C -0.661 176.375 177.584 -0.915 0.000 1.048 169 A CA -0.552 51.179 52.037 -0.510 0.000 0.661 169 A CB 0.056 18.849 19.000 -0.344 0.000 1.288 169 A HN 1.019 nan 8.150 nan 0.000 0.424 170 A N 0.219 122.050 122.820 -1.648 0.000 2.520 170 A HA 0.514 4.829 4.320 -0.008 0.000 0.245 170 A C 0.649 177.822 177.584 -0.686 0.000 1.072 170 A CA 1.105 52.349 52.037 -1.323 0.000 0.761 170 A CB -0.755 17.525 19.000 -1.200 0.000 1.004 170 A HN 1.450 nan 8.150 nan 0.000 0.499 171 E N 0.881 120.734 120.200 -0.579 0.000 2.791 171 E HA -0.257 4.088 4.350 -0.008 0.000 0.271 171 E C 1.281 177.675 176.600 -0.344 0.000 1.044 171 E CA 0.749 56.849 56.400 -0.500 0.000 0.814 171 E CB -1.902 27.511 29.700 -0.478 0.000 1.400 171 E HN 1.069 nan 8.360 nan 0.000 0.423 172 S N -0.428 115.096 115.700 -0.294 0.000 2.399 172 S HA -0.143 4.323 4.470 -0.008 0.000 0.231 172 S C 0.834 175.360 174.600 -0.124 0.000 1.022 172 S CA 0.745 58.839 58.200 -0.178 0.000 0.983 172 S CB 0.175 63.301 63.200 -0.123 0.000 0.803 172 S HN 0.194 nan 8.310 nan 0.000 0.480 173 E N 1.661 121.767 120.200 -0.156 0.000 2.289 173 E HA 0.281 4.626 4.350 -0.008 0.000 0.278 173 E C 0.565 177.094 176.600 -0.118 0.000 1.032 173 E CA -0.214 56.122 56.400 -0.107 0.000 0.854 173 E CB 0.970 30.595 29.700 -0.125 0.000 1.046 173 E HN 0.401 nan 8.360 nan 0.000 0.409 174 K N 1.895 122.270 120.400 -0.042 0.000 2.152 174 K HA -0.208 4.107 4.320 -0.008 0.000 0.206 174 K C 1.402 177.949 176.600 -0.088 0.000 1.048 174 K CA 1.461 57.717 56.287 -0.052 0.000 0.933 174 K CB 0.147 32.645 32.500 -0.005 0.000 0.721 174 K HN 0.332 nan 8.250 nan 0.000 0.447 175 E N -0.264 119.878 120.200 -0.097 0.000 2.072 175 E HA -0.136 4.209 4.350 -0.008 0.000 0.191 175 E C 2.119 178.624 176.600 -0.159 0.000 0.985 175 E CA 1.879 58.208 56.400 -0.117 0.000 0.801 175 E CB -0.296 29.325 29.700 -0.132 0.000 0.750 175 E HN 0.448 nan 8.360 nan 0.000 0.452 176 T N -0.780 113.615 114.554 -0.265 0.000 2.896 176 T HA -0.074 4.271 4.350 -0.008 0.000 0.263 176 T C 1.862 176.293 174.700 -0.449 0.000 1.050 176 T CA 1.149 62.974 62.100 -0.458 0.000 1.140 176 T CB -0.100 68.257 68.868 -0.852 0.000 0.877 176 T HN -0.077 nan 8.240 nan 0.000 0.457 177 K N 2.580 122.777 120.400 -0.339 0.000 2.032 177 K HA 0.139 4.455 4.320 -0.008 0.000 0.209 177 K C 2.439 178.952 176.600 -0.144 0.000 1.048 177 K CA 1.668 57.799 56.287 -0.259 0.000 0.927 177 K CB -1.171 31.216 32.500 -0.188 0.000 0.712 177 K HN 0.395 nan 8.250 nan 0.000 0.441 178 A N 0.822 123.589 122.820 -0.088 0.000 1.908 178 A HA -0.132 4.184 4.320 -0.008 0.000 0.218 178 A C 2.340 179.962 177.584 0.064 0.000 1.181 178 A CA 1.736 53.770 52.037 -0.006 0.000 0.627 178 A CB -0.766 18.231 19.000 -0.005 0.000 0.818 178 A HN 0.428 nan 8.150 nan 0.000 0.445 179 L N -0.894 120.369 121.223 0.067 0.000 2.027 179 L HA -0.071 4.264 4.340 -0.008 0.000 0.206 179 L C 2.831 179.793 176.870 0.154 0.000 1.074 179 L CA 1.446 56.392 54.840 0.177 0.000 0.745 179 L CB -0.375 41.863 42.059 0.298 0.000 0.898 179 L HN 0.375 nan 8.230 nan 0.000 0.433 180 A N -0.382 122.449 122.820 0.019 0.000 1.902 180 A HA -0.259 4.057 4.320 -0.008 0.000 0.217 180 A C 1.874 179.507 177.584 0.082 0.000 1.181 180 A CA 2.010 53.969 52.037 -0.130 0.000 0.623 180 A CB -0.772 17.875 19.000 -0.589 0.000 0.818 180 A HN 0.500 nan 8.150 nan 0.000 0.443 181 D N -1.059 119.361 120.400 0.032 0.000 2.104 181 D HA -0.163 4.473 4.640 -0.008 0.000 0.194 181 D C 1.619 177.971 176.300 0.086 0.000 0.994 181 D CA 1.469 55.502 54.000 0.055 0.000 0.830 181 D CB -0.484 40.336 40.800 0.032 0.000 0.959 181 D HN 0.474 nan 8.370 nan 0.000 0.452 182 F N 1.106 121.060 119.950 0.006 0.000 2.095 182 F HA -0.141 4.381 4.527 -0.009 0.000 0.298 182 F C 2.211 177.986 175.800 -0.042 0.000 1.104 182 F CA 1.214 59.207 58.000 -0.012 0.000 1.232 182 F CB -0.219 38.785 39.000 0.006 0.000 0.987 182 F HN -0.097 nan 8.300 nan 0.000 0.475 183 I N 0.067 120.687 120.570 0.084 0.000 2.226 183 I HA -0.306 3.859 4.170 -0.008 0.000 0.245 183 I C 2.579 178.660 176.117 -0.061 0.000 1.100 183 I CA 1.353 62.639 61.300 -0.023 0.000 1.374 183 I CB -0.503 37.559 38.000 0.104 0.000 1.057 183 I HN 0.115 nan 8.210 nan 0.000 0.413 184 R N 0.701 121.239 120.500 0.062 0.000 2.083 184 R HA -0.169 4.167 4.340 -0.008 0.000 0.237 184 R C 1.953 178.207 176.300 -0.077 0.000 1.137 184 R CA 1.616 57.731 56.100 0.024 0.000 0.951 184 R CB -0.433 29.926 30.300 0.097 0.000 0.851 184 R HN 0.400 nan 8.270 nan 0.000 0.434 185 N N 0.607 119.227 118.700 -0.133 0.000 2.453 185 N HA -0.062 4.673 4.740 -0.008 0.000 0.183 185 N C -0.256 175.112 175.510 -0.237 0.000 1.041 185 N CA 0.791 53.738 53.050 -0.172 0.000 0.900 185 N CB 0.007 38.381 38.487 -0.188 0.000 0.961 185 N HN 0.218 nan 8.380 nan 0.000 0.443 186 N N 0.107 118.615 118.700 -0.320 0.000 2.623 186 N HA 0.108 4.843 4.740 -0.008 0.000 0.256 186 N C -0.087 175.336 175.510 -0.145 0.000 1.045 186 N CA -0.073 52.802 53.050 -0.291 0.000 0.863 186 N CB 1.591 39.731 38.487 -0.579 0.000 1.182 186 N HN -0.182 nan 8.380 nan 0.000 0.523 187 S N 0.141 115.818 115.700 -0.038 0.000 2.429 187 S HA -0.322 4.143 4.470 -0.008 0.000 0.279 187 S C 1.771 176.381 174.600 0.016 0.000 1.375 187 S CA 2.377 60.568 58.200 -0.015 0.000 1.469 187 S CB -0.623 62.569 63.200 -0.014 0.000 1.926 187 S HN 0.809 nan 8.310 nan 0.000 0.772 188 S N -0.072 115.651 115.700 0.040 0.000 2.483 188 S HA 0.303 4.769 4.470 -0.008 0.000 0.221 188 S C 0.536 175.211 174.600 0.124 0.000 1.030 188 S CA -0.220 58.033 58.200 0.088 0.000 0.925 188 S CB -0.191 63.091 63.200 0.135 0.000 0.795 188 S HN 0.536 nan 8.310 nan 0.000 0.511 189 I N 2.892 123.540 120.570 0.129 0.000 2.363 189 I HA 0.227 4.392 4.170 -0.008 0.000 0.292 189 I C 0.890 177.097 176.117 0.149 0.000 1.075 189 I CA -0.473 60.940 61.300 0.189 0.000 1.333 189 I CB 0.988 39.110 38.000 0.203 0.000 1.415 189 I HN 0.062 nan 8.210 nan 0.000 0.502 190 K N 4.941 125.446 120.400 0.174 0.000 2.334 190 K HA 0.377 4.692 4.320 -0.008 0.000 0.195 190 K C 0.292 177.062 176.600 0.283 0.000 1.045 190 K CA 0.259 56.661 56.287 0.192 0.000 1.004 190 K CB 0.630 33.230 32.500 0.168 0.000 0.837 190 K HN 0.656 nan 8.250 nan 0.000 0.510 191 A N 0.441 123.436 122.820 0.292 0.000 2.549 191 A HA 0.584 4.899 4.320 -0.008 0.000 0.297 191 A C -2.017 175.821 177.584 0.424 0.000 1.061 191 A CA -0.655 51.601 52.037 0.365 0.000 0.690 191 A CB 1.214 20.422 19.000 0.347 0.000 1.287 191 A HN 0.132 nan 8.150 nan 0.000 0.402 192 Y N 1.729 122.205 120.300 0.293 0.000 2.361 192 Y HA 0.710 5.256 4.550 -0.007 0.000 0.337 192 Y C -1.538 174.573 175.900 0.351 0.000 0.965 192 Y CA -0.960 57.335 58.100 0.324 0.000 1.091 192 Y CB 1.435 40.024 38.460 0.216 0.000 1.182 192 Y HN 0.599 nan 8.280 nan 0.000 0.450 193 L N 6.158 127.251 121.223 -0.216 0.000 2.376 193 L HA 0.557 4.892 4.340 -0.008 0.000 0.275 193 L C -0.439 176.223 176.870 -0.347 0.000 0.987 193 L CA -0.813 53.975 54.840 -0.086 0.000 0.828 193 L CB 2.161 44.269 42.059 0.081 0.000 1.249 193 L HN 0.634 nan 8.230 nan 0.000 0.409 194 T N 4.242 118.683 114.554 -0.189 0.000 2.812 194 T HA 0.595 4.940 4.350 -0.008 0.000 0.282 194 T C -0.585 174.191 174.700 0.127 0.000 0.990 194 T CA -0.445 61.574 62.100 -0.135 0.000 0.960 194 T CB 0.669 69.420 68.868 -0.195 0.000 0.948 194 T HN 0.244 nan 8.240 nan 0.000 0.438 195 I N 6.170 126.792 120.570 0.087 0.000 2.321 195 I HA 0.436 4.601 4.170 -0.008 0.000 0.291 195 I C 0.662 176.853 176.117 0.123 0.000 0.998 195 I CA -0.528 60.862 61.300 0.151 0.000 1.227 195 I CB 0.752 38.811 38.000 0.098 0.000 1.368 195 I HN 0.698 nan 8.210 nan 0.000 0.466 196 H N 3.328 122.491 119.070 0.154 0.000 2.864 196 H HA 0.699 5.251 4.556 -0.008 0.000 0.354 196 H C -0.371 175.108 175.328 0.251 0.000 1.208 196 H CA -0.590 55.578 56.048 0.201 0.000 1.191 196 H CB 2.652 32.518 29.762 0.174 0.000 1.889 196 H HN 0.626 nan 8.280 nan 0.000 0.574 197 S N 0.051 116.030 115.700 0.465 0.000 2.607 197 S HA 0.533 4.999 4.470 -0.008 0.000 0.273 197 S C -1.451 173.442 174.600 0.489 0.000 1.148 197 S CA -0.841 57.619 58.200 0.432 0.000 0.833 197 S CB 1.910 65.387 63.200 0.462 0.000 1.130 197 S HN 0.623 nan 8.310 nan 0.000 0.470 198 Y N -0.938 119.479 120.300 0.195 0.000 2.686 198 Y HA 0.896 5.442 4.550 -0.008 0.000 0.330 198 Y C 0.762 176.643 175.900 -0.033 0.000 1.082 198 Y CA -0.519 57.609 58.100 0.046 0.000 1.158 198 Y CB 1.301 39.728 38.460 -0.055 0.000 1.333 198 Y HN 1.440 nan 8.280 nan 0.000 0.519 199 S N -2.286 113.432 115.700 0.031 0.000 4.596 199 S HA -0.136 4.330 4.470 -0.008 0.000 0.057 199 S C -0.420 174.054 174.600 -0.211 0.000 0.865 199 S CA -0.007 58.139 58.200 -0.090 0.000 0.941 199 S CB -1.696 61.376 63.200 -0.212 0.000 0.424 199 S HN 0.926 nan 8.310 nan 0.000 0.794 200 Q N 0.818 120.388 119.800 -0.383 0.000 2.444 200 Q HA -0.086 4.250 4.340 -0.008 0.000 0.343 200 Q C -0.760 174.680 176.000 -0.934 0.000 1.458 200 Q CA 1.518 56.682 55.803 -1.065 0.000 0.903 200 Q CB -1.579 26.723 28.738 -0.726 0.000 1.127 200 Q HN 0.824 nan 8.270 nan 0.000 0.344 201 M N 1.137 120.396 119.600 -0.568 0.000 2.531 201 M HA 0.605 5.081 4.480 -0.008 0.000 0.286 201 M C -0.637 175.703 176.300 0.066 0.000 1.232 201 M CA -0.757 54.470 55.300 -0.123 0.000 0.877 201 M CB 2.211 34.725 32.600 -0.144 0.000 1.726 201 M HN 0.179 nan 8.290 nan 0.000 0.463 202 I N 3.496 124.097 120.570 0.053 0.000 2.355 202 I HA 0.457 4.622 4.170 -0.008 0.000 0.288 202 I C -1.067 175.025 176.117 -0.040 0.000 0.999 202 I CA -0.561 60.628 61.300 -0.186 0.000 1.163 202 I CB 1.122 38.898 38.000 -0.374 0.000 1.316 202 I HN 0.483 nan 8.210 nan 0.000 0.454 203 L N 7.144 128.327 121.223 -0.066 0.000 2.331 203 L HA 0.581 4.916 4.340 -0.008 0.000 0.275 203 L C -0.715 176.180 176.870 0.041 0.000 1.022 203 L CA -0.888 53.891 54.840 -0.101 0.000 0.812 203 L CB 1.368 43.316 42.059 -0.185 0.000 1.257 203 L HN 0.490 nan 8.230 nan 0.000 0.435 204 Y N 0.674 120.928 120.300 -0.077 0.000 2.665 204 Y HA 0.772 5.317 4.550 -0.008 0.000 0.336 204 Y C -2.928 172.773 175.900 -0.331 0.000 1.085 204 Y CA -3.552 54.408 58.100 -0.234 0.000 1.096 204 Y CB 0.092 38.367 38.460 -0.309 0.000 1.301 204 Y HN 0.270 nan 8.280 nan 0.000 0.493 205 P HA 0.106 nan 4.420 nan 0.000 0.269 205 P C -1.435 175.563 177.300 -0.504 0.000 1.215 205 P CA 0.470 63.199 63.100 -0.618 0.000 0.780 205 P CB 0.282 31.195 31.700 -1.312 0.000 0.898 206 Y N -0.414 119.696 120.300 -0.316 0.000 2.496 206 Y HA 0.328 4.873 4.550 -0.008 0.000 0.331 206 Y C 1.590 177.269 175.900 -0.369 0.000 1.140 206 Y CA 0.205 58.071 58.100 -0.390 0.000 1.166 206 Y CB 1.623 39.739 38.460 -0.573 0.000 1.249 206 Y HN 0.249 nan 8.280 nan 0.000 0.479 207 S N -0.433 115.197 115.700 -0.116 0.000 2.524 207 S HA -0.049 4.417 4.470 -0.008 0.000 0.222 207 S C 1.091 175.634 174.600 -0.094 0.000 1.040 207 S CA -0.089 58.027 58.200 -0.139 0.000 0.915 207 S CB 0.001 63.154 63.200 -0.078 0.000 0.831 207 S HN 0.773 nan 8.310 nan 0.000 0.492 208 Y N 1.614 121.905 120.300 -0.014 0.000 2.523 208 Y HA 0.575 5.121 4.550 -0.006 0.000 0.279 208 Y C 0.177 176.016 175.900 -0.103 0.000 1.139 208 Y CA -0.365 57.713 58.100 -0.037 0.000 1.296 208 Y CB -0.134 38.344 38.460 0.031 0.000 1.045 208 Y HN 0.055 nan 8.280 nan 0.000 0.538 209 D N -2.087 118.045 120.400 -0.447 0.000 2.583 209 D HA 0.231 4.866 4.640 -0.008 0.000 0.248 209 D C -0.717 175.367 176.300 -0.361 0.000 1.209 209 D CA -0.853 52.943 54.000 -0.341 0.000 0.848 209 D CB 0.764 41.344 40.800 -0.367 0.000 1.431 209 D HN -0.052 nan 8.370 nan 0.000 0.436 210 Y N 0.391 120.624 120.300 -0.112 0.000 2.529 210 Y HA 0.098 4.644 4.550 -0.007 0.000 0.290 210 Y C 0.904 176.762 175.900 -0.071 0.000 1.177 210 Y CA 0.056 58.109 58.100 -0.079 0.000 1.305 210 Y CB 0.053 38.481 38.460 -0.053 0.000 1.047 210 Y HN 0.178 nan 8.280 nan 0.000 0.522 211 K N 0.792 121.192 120.400 0.000 0.000 2.276 211 K HA 0.268 4.583 4.320 -0.008 0.000 0.259 211 K C -0.711 175.938 176.600 0.081 0.000 1.001 211 K CA -0.204 56.083 56.287 -0.000 0.000 0.927 211 K CB 0.721 33.163 32.500 -0.097 0.000 0.969 211 K HN 0.089 nan 8.250 nan 0.000 0.490 212 L N 2.297 123.583 121.223 0.104 0.000 2.322 212 L HA 0.414 4.749 4.340 -0.008 0.000 0.279 212 L C -1.884 175.088 176.870 0.169 0.000 1.036 212 L CA -2.637 52.279 54.840 0.126 0.000 0.807 212 L CB 1.384 43.492 42.059 0.082 0.000 1.226 212 L HN 0.701 nan 8.230 nan 0.000 0.433 213 P HA -0.025 nan 4.420 nan 0.000 0.270 213 P C 0.278 177.621 177.300 0.072 0.000 1.223 213 P CA -0.234 62.865 63.100 -0.001 0.000 0.785 213 P CB 0.861 32.225 31.700 -0.560 0.000 0.923 214 E N 2.729 123.022 120.200 0.155 0.000 2.130 214 E HA -0.222 4.123 4.350 -0.008 0.000 0.196 214 E C 0.570 177.204 176.600 0.056 0.000 0.998 214 E CA 1.717 58.181 56.400 0.106 0.000 0.806 214 E CB -0.362 29.404 29.700 0.109 0.000 0.738 214 E HN 0.693 nan 8.360 nan 0.000 0.459 215 N N -0.051 118.673 118.700 0.039 0.000 2.453 215 N HA 0.032 4.767 4.740 -0.008 0.000 0.270 215 N C 0.950 176.412 175.510 -0.080 0.000 1.195 215 N CA 0.047 53.087 53.050 -0.016 0.000 0.902 215 N CB -0.032 38.431 38.487 -0.040 0.000 1.186 215 N HN 0.007 nan 8.380 nan 0.000 0.510 216 N N 1.703 120.369 118.700 -0.055 0.000 2.104 216 N HA -0.238 4.497 4.740 -0.008 0.000 0.190 216 N C 1.857 177.325 175.510 -0.070 0.000 1.024 216 N CA 1.856 54.867 53.050 -0.064 0.000 0.853 216 N CB -0.116 38.395 38.487 0.041 0.000 1.008 216 N HN 0.456 nan 8.380 nan 0.000 0.424 217 A N 0.172 122.982 122.820 -0.016 0.000 1.933 217 A HA -0.170 4.146 4.320 -0.008 0.000 0.218 217 A C 2.153 179.727 177.584 -0.017 0.000 1.175 217 A CA 1.639 53.679 52.037 0.006 0.000 0.628 217 A CB -0.768 18.249 19.000 0.027 0.000 0.814 217 A HN 0.621 nan 8.150 nan 0.000 0.444 218 E N -0.141 120.040 120.200 -0.032 0.000 2.072 218 E HA -0.102 4.243 4.350 -0.008 0.000 0.190 218 E C 1.922 178.461 176.600 -0.102 0.000 0.982 218 E CA 0.823 57.212 56.400 -0.017 0.000 0.803 218 E CB -0.167 29.561 29.700 0.047 0.000 0.755 218 E HN 0.632 nan 8.360 nan 0.000 0.453 219 L N 1.214 122.295 121.223 -0.237 0.000 2.093 219 L HA -0.166 4.170 4.340 -0.008 0.000 0.208 219 L C 2.678 179.302 176.870 -0.410 0.000 1.085 219 L CA 0.899 55.480 54.840 -0.431 0.000 0.755 219 L CB -0.646 40.800 42.059 -1.022 0.000 0.904 219 L HN 0.282 nan 8.230 nan 0.000 0.435 220 N N 0.456 118.985 118.700 -0.285 0.000 2.142 220 N HA -0.182 4.553 4.740 -0.008 0.000 0.186 220 N C 1.552 177.072 175.510 0.017 0.000 1.023 220 N CA 1.251 54.346 53.050 0.076 0.000 0.852 220 N CB 0.011 38.620 38.487 0.203 0.000 0.998 220 N HN 0.333 nan 8.380 nan 0.000 0.424 221 N N 1.290 119.968 118.700 -0.037 0.000 2.166 221 N HA -0.136 4.599 4.740 -0.008 0.000 0.186 221 N C 1.725 177.139 175.510 -0.159 0.000 1.019 221 N CA 0.436 53.447 53.050 -0.064 0.000 0.856 221 N CB -0.500 37.976 38.487 -0.019 0.000 0.993 221 N HN 0.262 nan 8.380 nan 0.000 0.426 222 L N 1.083 122.182 121.223 -0.205 0.000 2.027 222 L HA 0.049 4.384 4.340 -0.008 0.000 0.206 222 L C 2.073 178.740 176.870 -0.337 0.000 1.074 222 L CA 1.484 56.141 54.840 -0.305 0.000 0.745 222 L CB -1.059 40.779 42.059 -0.368 0.000 0.898 222 L HN 0.108 nan 8.230 nan 0.000 0.433 223 A N -0.505 122.140 122.820 -0.291 0.000 1.902 223 A HA -0.263 4.053 4.320 -0.008 0.000 0.217 223 A C 2.457 179.618 177.584 -0.705 0.000 1.181 223 A CA 1.948 53.742 52.037 -0.404 0.000 0.623 223 A CB -0.655 18.317 19.000 -0.046 0.000 0.818 223 A HN 0.508 nan 8.150 nan 0.000 0.443 224 K N -0.271 119.629 120.400 -0.833 0.000 2.032 224 K HA -0.140 4.175 4.320 -0.008 0.000 0.209 224 K C 2.103 178.376 176.600 -0.546 0.000 1.048 224 K CA 1.396 57.123 56.287 -0.934 0.000 0.927 224 K CB -0.334 31.889 32.500 -0.462 0.000 0.712 224 K HN 0.370 nan 8.250 nan 0.000 0.441 225 A N 0.714 123.265 122.820 -0.447 0.000 1.969 225 A HA -0.018 4.297 4.320 -0.008 0.000 0.218 225 A C 2.242 179.357 177.584 -0.781 0.000 1.169 225 A CA 1.612 53.346 52.037 -0.505 0.000 0.635 225 A CB -0.555 18.223 19.000 -0.370 0.000 0.810 225 A HN 0.486 nan 8.150 nan 0.000 0.445 226 A N -0.025 122.381 122.820 -0.690 0.000 1.929 226 A HA 0.060 4.375 4.320 -0.008 0.000 0.216 226 A C 2.273 179.584 177.584 -0.454 0.000 1.176 226 A CA 1.828 53.505 52.037 -0.600 0.000 0.628 226 A CB -1.064 17.687 19.000 -0.416 0.000 0.816 226 A HN 1.091 nan 8.150 nan 0.000 0.444 227 V N -1.447 118.209 119.914 -0.430 0.000 2.548 227 V HA -0.159 3.956 4.120 -0.008 0.000 0.249 227 V C 2.161 178.102 176.094 -0.256 0.000 1.055 227 V CA 2.258 64.360 62.300 -0.329 0.000 1.065 227 V CB -0.852 30.857 31.823 -0.191 0.000 0.681 227 V HN 0.557 nan 8.190 nan 0.000 0.462 228 K N 0.867 121.099 120.400 -0.279 0.000 2.026 228 K HA -0.296 4.019 4.320 -0.008 0.000 0.208 228 K C 2.265 178.741 176.600 -0.206 0.000 1.048 228 K CA 2.294 58.458 56.287 -0.206 0.000 0.929 228 K CB -0.205 32.167 32.500 -0.212 0.000 0.713 228 K HN 0.583 nan 8.250 nan 0.000 0.439 229 E N 1.225 121.247 120.200 -0.298 0.000 2.077 229 E HA -0.185 4.160 4.350 -0.008 0.000 0.193 229 E C 2.089 178.592 176.600 -0.161 0.000 0.989 229 E CA 1.161 57.427 56.400 -0.222 0.000 0.800 229 E CB -0.353 29.176 29.700 -0.284 0.000 0.746 229 E HN 0.403 nan 8.360 nan 0.000 0.452 230 L N -0.193 120.907 121.223 -0.205 0.000 2.042 230 L HA -0.162 4.173 4.340 -0.008 0.000 0.210 230 L C 2.245 179.037 176.870 -0.130 0.000 1.076 230 L CA 1.838 56.564 54.840 -0.191 0.000 0.749 230 L CB -0.419 41.431 42.059 -0.348 0.000 0.893 230 L HN 0.280 nan 8.230 nan 0.000 0.432 231 A N -0.856 121.898 122.820 -0.111 0.000 2.067 231 A HA -0.179 4.137 4.320 -0.008 0.000 0.219 231 A C 2.290 179.845 177.584 -0.048 0.000 1.158 231 A CA 1.635 53.647 52.037 -0.042 0.000 0.661 231 A CB -1.084 17.903 19.000 -0.021 0.000 0.801 231 A HN 0.648 nan 8.150 nan 0.000 0.452 232 T N -2.134 112.374 114.554 -0.078 0.000 2.849 232 T HA -0.145 4.200 4.350 -0.008 0.000 0.270 232 T C 1.639 176.268 174.700 -0.118 0.000 1.066 232 T CA 1.579 63.633 62.100 -0.076 0.000 1.130 232 T CB -0.308 68.518 68.868 -0.071 0.000 0.864 232 T HN 0.189 nan 8.240 nan 0.000 0.481 233 L N -0.737 120.369 121.223 -0.195 0.000 2.084 233 L HA 0.293 4.629 4.340 -0.008 0.000 0.202 233 L C 1.276 177.829 176.870 -0.527 0.000 1.074 233 L CA 1.402 55.981 54.840 -0.435 0.000 0.757 233 L CB -0.208 41.486 42.059 -0.608 0.000 0.918 233 L HN 0.287 nan 8.230 nan 0.000 0.444 234 Y N -1.080 119.230 120.300 0.016 0.000 2.626 234 Y HA 0.500 5.045 4.550 -0.008 0.000 0.248 234 Y C 1.467 177.384 175.900 0.027 0.000 1.147 234 Y CA -0.338 57.775 58.100 0.022 0.000 1.219 234 Y CB 0.173 38.648 38.460 0.024 0.000 1.279 234 Y HN 0.150 nan 8.280 nan 0.000 0.541 235 G N 0.670 109.541 108.800 0.118 0.000 2.143 235 G HA2 -0.289 3.666 3.960 -0.008 0.000 0.248 235 G HA3 -0.289 3.666 3.960 -0.008 0.000 0.248 235 G C 0.176 175.142 174.900 0.111 0.000 0.991 235 G CA 0.441 45.595 45.100 0.091 0.000 0.689 235 G HN 0.240 nan 8.290 nan 0.000 0.522 236 T N 1.639 116.281 114.554 0.146 0.000 2.853 236 T HA 0.392 4.737 4.350 -0.008 0.000 0.298 236 T C 0.521 175.345 174.700 0.206 0.000 0.978 236 T CA 0.334 62.544 62.100 0.182 0.000 1.152 236 T CB 0.922 69.935 68.868 0.242 0.000 0.914 236 T HN 0.327 nan 8.240 nan 0.000 0.539 237 K N 3.341 123.861 120.400 0.200 0.000 2.263 237 K HA 0.327 4.642 4.320 -0.008 0.000 0.272 237 K C -1.042 175.725 176.600 0.278 0.000 1.033 237 K CA -0.589 55.815 56.287 0.195 0.000 0.884 237 K CB 0.965 33.530 32.500 0.109 0.000 1.107 237 K HN 0.483 nan 8.250 nan 0.000 0.460 238 Y N 0.867 121.191 120.300 0.040 0.000 2.420 238 Y HA 0.166 4.712 4.550 -0.008 0.000 0.334 238 Y C 1.110 177.060 175.900 0.083 0.000 1.094 238 Y CA -0.761 57.366 58.100 0.045 0.000 1.126 238 Y CB 1.663 40.138 38.460 0.025 0.000 1.217 238 Y HN 0.597 nan 8.280 nan 0.000 0.462 239 T N -0.002 114.640 114.554 0.147 0.000 2.897 239 T HA 0.760 5.105 4.350 -0.008 0.000 0.278 239 T C -1.193 173.604 174.700 0.162 0.000 0.981 239 T CA -0.538 61.614 62.100 0.087 0.000 0.973 239 T CB 1.529 70.356 68.868 -0.069 0.000 1.092 239 T HN 0.566 nan 8.240 nan 0.000 0.543 240 Y N -2.676 117.604 120.300 -0.033 0.000 2.641 240 Y HA 0.772 5.317 4.550 -0.008 0.000 0.333 240 Y C -0.287 175.564 175.900 -0.081 0.000 1.174 240 Y CA -0.757 57.316 58.100 -0.046 0.000 1.057 240 Y CB 0.970 39.432 38.460 0.004 0.000 1.322 240 Y HN 1.278 nan 8.280 nan 0.000 0.457 241 G N 0.169 108.921 108.800 -0.081 0.000 2.362 241 G HA2 0.349 4.305 3.960 -0.008 0.000 0.288 241 G HA3 0.349 4.305 3.960 -0.008 0.000 0.288 241 G C -3.574 170.771 174.900 -0.925 0.000 1.305 241 G CA -1.183 43.689 45.100 -0.380 0.000 0.910 241 G HN 0.507 nan 8.290 nan 0.000 0.518 242 P HA 0.226 nan 4.420 nan 0.000 0.268 242 P C 1.250 178.272 177.300 -0.463 0.000 1.204 242 P CA 0.789 63.430 63.100 -0.764 0.000 0.768 242 P CB 0.892 32.356 31.700 -0.393 0.000 0.842 243 G N 2.996 111.553 108.800 -0.405 0.000 2.440 243 G HA2 -0.316 3.640 3.960 -0.008 0.000 0.218 243 G HA3 -0.316 3.640 3.960 -0.008 0.000 0.218 243 G C 1.502 176.224 174.900 -0.296 0.000 1.154 243 G CA 0.961 45.865 45.100 -0.328 0.000 0.767 243 G HN 0.547 nan 8.290 nan 0.000 0.552 244 A N 0.523 123.171 122.820 -0.287 0.000 1.902 244 A HA -0.015 4.301 4.320 -0.008 0.000 0.217 244 A C 2.617 180.117 177.584 -0.140 0.000 1.181 244 A CA 2.772 54.617 52.037 -0.320 0.000 0.623 244 A CB -0.872 17.753 19.000 -0.625 0.000 0.818 244 A HN 0.557 nan 8.150 nan 0.000 0.443 245 T N -4.635 109.878 114.554 -0.067 0.000 3.054 245 T HA 0.014 4.360 4.350 -0.008 0.000 0.259 245 T C 1.606 176.269 174.700 -0.062 0.000 1.092 245 T CA 1.474 63.594 62.100 0.034 0.000 1.121 245 T CB -0.277 68.619 68.868 0.047 0.000 0.912 245 T HN 0.258 nan 8.240 nan 0.000 0.489 246 T N 1.476 115.939 114.554 -0.151 0.000 2.978 246 T HA 0.353 4.698 4.350 -0.008 0.000 0.262 246 T C 1.526 176.123 174.700 -0.172 0.000 1.063 246 T CA 0.705 62.697 62.100 -0.179 0.000 1.140 246 T CB -0.081 68.642 68.868 -0.241 0.000 0.886 246 T HN 0.448 nan 8.240 nan 0.000 0.470 247 I N -1.640 118.801 120.570 -0.214 0.000 3.738 247 I HA 0.326 4.491 4.170 -0.008 0.000 0.250 247 I C -0.592 175.478 176.117 -0.078 0.000 1.117 247 I CA -0.584 60.577 61.300 -0.232 0.000 1.624 247 I CB 0.803 38.487 38.000 -0.528 0.000 1.637 247 I HN 0.160 nan 8.210 nan 0.000 0.431 248 Y N -0.339 119.911 120.300 -0.084 0.000 2.662 248 Y HA 0.580 5.125 4.550 -0.008 0.000 0.334 248 Y C -3.278 172.558 175.900 -0.106 0.000 1.185 248 Y CA -2.840 55.220 58.100 -0.066 0.000 1.074 248 Y CB -0.515 37.916 38.460 -0.047 0.000 1.330 248 Y HN -0.167 nan 8.280 nan 0.000 0.458 249 P HA 0.405 nan 4.420 nan 0.000 0.268 249 P C -0.761 176.606 177.300 0.111 0.000 1.205 249 P CA 0.237 63.306 63.100 -0.052 0.000 0.771 249 P CB 1.238 32.851 31.700 -0.145 0.000 0.858 250 A N 2.290 125.141 122.820 0.052 0.000 2.872 250 A HA 0.589 4.905 4.320 -0.008 0.000 0.305 250 A C 0.038 177.696 177.584 0.122 0.000 1.171 250 A CA -0.578 51.530 52.037 0.118 0.000 0.782 250 A CB 0.271 19.346 19.000 0.126 0.000 1.329 250 A HN 0.587 nan 8.150 nan 0.000 0.432 251 A N 0.543 123.436 122.820 0.122 0.000 2.407 251 A HA 0.606 4.922 4.320 -0.008 0.000 0.248 251 A C 1.479 179.158 177.584 0.159 0.000 1.082 251 A CA 0.717 52.855 52.037 0.169 0.000 0.785 251 A CB -0.014 19.044 19.000 0.096 0.000 1.020 251 A HN 2.624 nan 8.150 nan 0.000 0.489 252 G N 0.695 109.627 108.800 0.219 0.000 2.132 252 G HA2 0.074 4.029 3.960 -0.008 0.000 0.234 252 G HA3 0.074 4.029 3.960 -0.008 0.000 0.234 252 G C 0.711 175.833 174.900 0.370 0.000 0.989 252 G CA 0.412 45.700 45.100 0.313 0.000 0.676 252 G HN 1.848 nan 8.290 nan 0.000 0.522 253 G N -0.086 108.885 108.800 0.286 0.000 2.503 253 G HA2 0.580 4.536 3.960 -0.008 0.000 0.257 253 G HA3 0.580 4.536 3.960 -0.008 0.000 0.257 253 G C 1.207 176.150 174.900 0.072 0.000 1.214 253 G CA 0.869 46.087 45.100 0.196 0.000 0.839 253 G HN 1.254 nan 8.290 nan 0.000 0.559 254 S N 0.139 115.712 115.700 -0.211 0.000 2.428 254 S HA -0.128 4.337 4.470 -0.008 0.000 0.230 254 S C 1.675 176.137 174.600 -0.229 0.000 1.014 254 S CA 1.444 59.258 58.200 -0.644 0.000 0.957 254 S CB -0.108 62.597 63.200 -0.825 0.000 0.784 254 S HN 0.682 nan 8.310 nan 0.000 0.499 255 D N 1.865 122.275 120.400 0.018 0.000 2.149 255 D HA -0.127 4.508 4.640 -0.008 0.000 0.201 255 D C 1.185 177.532 176.300 0.077 0.000 0.972 255 D CA 1.200 55.283 54.000 0.138 0.000 0.835 255 D CB -0.825 40.065 40.800 0.151 0.000 0.966 255 D HN 0.250 nan 8.370 nan 0.000 0.476 256 D N -0.185 120.290 120.400 0.124 0.000 2.117 256 D HA -0.101 4.535 4.640 -0.008 0.000 0.198 256 D C 1.670 178.146 176.300 0.294 0.000 0.982 256 D CA 0.664 54.811 54.000 0.246 0.000 0.828 256 D CB -0.642 40.443 40.800 0.474 0.000 0.967 256 D HN 0.379 nan 8.370 nan 0.000 0.464 257 W N 2.002 123.342 121.300 0.066 0.000 2.358 257 W HA -0.093 4.565 4.660 -0.005 0.000 0.303 257 W C 2.294 178.788 176.519 -0.041 0.000 1.208 257 W CA 2.161 59.529 57.345 0.038 0.000 1.274 257 W CB -0.301 29.178 29.460 0.031 0.000 1.138 257 W HN -0.050 nan 8.180 nan 0.000 0.515 258 A N -0.500 122.191 122.820 -0.215 0.000 1.902 258 A HA -0.266 4.049 4.320 -0.008 0.000 0.217 258 A C 1.901 179.283 177.584 -0.335 0.000 1.181 258 A CA 1.789 53.545 52.037 -0.469 0.000 0.623 258 A CB -1.624 17.082 19.000 -0.490 0.000 0.818 258 A HN 0.581 nan 8.150 nan 0.000 0.443 259 Y N 0.861 121.013 120.300 -0.245 0.000 2.145 259 Y HA -0.192 4.353 4.550 -0.008 0.000 0.286 259 Y C 1.555 177.345 175.900 -0.184 0.000 1.145 259 Y CA 2.090 60.067 58.100 -0.205 0.000 1.148 259 Y CB -0.102 38.231 38.460 -0.211 0.000 0.981 259 Y HN 0.314 nan 8.280 nan 0.000 0.507 260 D N -0.339 120.061 120.400 -0.001 0.000 2.371 260 D HA -0.111 4.524 4.640 -0.008 0.000 0.221 260 D C 1.634 177.771 176.300 -0.272 0.000 0.986 260 D CA 0.602 54.578 54.000 -0.039 0.000 0.899 260 D CB -0.061 40.822 40.800 0.140 0.000 0.902 260 D HN 0.468 nan 8.370 nan 0.000 0.530 261 Q N -0.761 118.753 119.800 -0.478 0.000 2.432 261 Q HA 0.122 4.458 4.340 -0.008 0.000 0.205 261 Q C 1.416 177.198 176.000 -0.364 0.000 0.945 261 Q CA 0.754 56.255 55.803 -0.505 0.000 0.924 261 Q CB 0.853 29.121 28.738 -0.784 0.000 1.016 261 Q HN 0.371 nan 8.270 nan 0.000 0.503 262 G N 0.609 109.173 108.800 -0.394 0.000 2.192 262 G HA2 -0.195 3.761 3.960 -0.008 0.000 0.193 262 G HA3 -0.195 3.761 3.960 -0.008 0.000 0.193 262 G C 0.158 174.841 174.900 -0.361 0.000 0.999 262 G CA -0.364 44.517 45.100 -0.367 0.000 0.659 262 G HN 0.278 nan 8.290 nan 0.000 0.503 263 I N 1.874 122.242 120.570 -0.337 0.000 2.406 263 I HA 0.184 4.349 4.170 -0.008 0.000 0.293 263 I C 1.456 177.408 176.117 -0.275 0.000 1.101 263 I CA -0.383 60.794 61.300 -0.205 0.000 1.334 263 I CB 0.984 38.931 38.000 -0.088 0.000 1.421 263 I HN -0.119 nan 8.210 nan 0.000 0.513 264 K N 4.796 124.998 120.400 -0.331 0.000 2.365 264 K HA 0.020 4.335 4.320 -0.008 0.000 0.197 264 K C -0.299 176.012 176.600 -0.482 0.000 1.042 264 K CA 0.817 56.803 56.287 -0.501 0.000 0.987 264 K CB 0.016 32.150 32.500 -0.611 0.000 0.779 264 K HN 0.426 nan 8.250 nan 0.000 0.484 265 Y N 0.250 120.558 120.300 0.014 0.000 2.717 265 Y HA 0.270 4.816 4.550 -0.008 0.000 0.329 265 Y C -0.022 175.834 175.900 -0.075 0.000 1.017 265 Y CA -0.684 57.390 58.100 -0.044 0.000 1.275 265 Y CB 1.363 39.922 38.460 0.166 0.000 1.109 265 Y HN -0.276 nan 8.280 nan 0.000 0.511 266 S N 4.416 119.962 115.700 -0.257 0.000 2.659 266 S HA 0.772 5.237 4.470 -0.008 0.000 0.312 266 S C -1.376 173.014 174.600 -0.349 0.000 1.114 266 S CA -0.417 57.751 58.200 -0.055 0.000 1.063 266 S CB 0.083 63.343 63.200 0.099 0.000 0.996 266 S HN 0.347 nan 8.310 nan 0.000 0.478 267 F N 1.872 121.953 119.950 0.218 0.000 2.556 267 F HA 0.454 4.976 4.527 -0.007 0.000 0.314 267 F C 0.509 176.377 175.800 0.114 0.000 1.106 267 F CA -0.643 57.433 58.000 0.126 0.000 0.911 267 F CB 2.396 41.458 39.000 0.103 0.000 1.190 267 F HN 0.274 nan 8.300 nan 0.000 0.448 268 T N 3.432 118.106 114.554 0.199 0.000 2.767 268 T HA 0.487 4.833 4.350 -0.008 0.000 0.284 268 T C -0.823 173.929 174.700 0.087 0.000 0.973 268 T CA -0.300 61.881 62.100 0.134 0.000 0.996 268 T CB 0.205 69.049 68.868 -0.040 0.000 0.927 268 T HN 0.149 nan 8.240 nan 0.000 0.456 269 F N 2.485 122.496 119.950 0.102 0.000 2.404 269 F HA 0.366 4.888 4.527 -0.008 0.000 0.339 269 F C 0.955 176.829 175.800 0.124 0.000 1.105 269 F CA -0.874 57.194 58.000 0.114 0.000 1.087 269 F CB 1.158 40.197 39.000 0.064 0.000 1.143 269 F HN 0.342 nan 8.300 nan 0.000 0.491 270 E N 5.225 125.558 120.200 0.220 0.000 2.102 270 E HA 0.328 4.674 4.350 -0.008 0.000 0.263 270 E C -0.192 176.478 176.600 0.117 0.000 0.894 270 E CA -0.257 56.229 56.400 0.143 0.000 0.746 270 E CB 1.635 31.322 29.700 -0.021 0.000 1.129 270 E HN 0.532 nan 8.360 nan 0.000 0.416 271 L N 1.469 122.820 121.223 0.212 0.000 2.682 271 L HA 0.378 4.713 4.340 -0.008 0.000 0.209 271 L C 1.295 178.250 176.870 0.141 0.000 1.195 271 L CA -0.771 54.198 54.840 0.216 0.000 0.869 271 L CB 0.182 42.367 42.059 0.210 0.000 1.599 271 L HN 0.256 nan 8.230 nan 0.000 0.518 272 R N 0.318 120.913 120.500 0.159 0.000 2.784 272 R HA 0.008 4.344 4.340 -0.008 0.000 0.266 272 R C -0.614 175.772 176.300 0.144 0.000 1.044 272 R CA -0.262 55.911 56.100 0.121 0.000 1.151 272 R CB 0.212 30.583 30.300 0.118 0.000 1.037 272 R HN 0.624 nan 8.270 nan 0.000 0.478 273 D N 0.496 120.929 120.400 0.056 0.000 2.443 273 D HA 0.106 4.742 4.640 -0.008 0.000 0.249 273 D C -0.039 176.303 176.300 0.071 0.000 1.218 273 D CA -0.258 53.760 54.000 0.029 0.000 1.108 273 D CB 0.344 41.143 40.800 -0.002 0.000 1.197 273 D HN 0.248 nan 8.370 nan 0.000 0.600 274 K N -1.253 119.160 120.400 0.021 0.000 2.618 274 K HA 0.450 4.765 4.320 -0.008 0.000 0.207 274 K C 0.163 176.792 176.600 0.048 0.000 1.058 274 K CA 0.145 56.483 56.287 0.084 0.000 1.086 274 K CB 1.284 33.794 32.500 0.016 0.000 0.827 274 K HN 0.669 nan 8.250 nan 0.000 0.481 275 G N 1.668 110.369 108.800 -0.164 0.000 2.229 275 G HA2 -0.266 3.689 3.960 -0.008 0.000 0.189 275 G HA3 -0.266 3.689 3.960 -0.008 0.000 0.189 275 G C 0.908 175.625 174.900 -0.305 0.000 1.000 275 G CA 0.169 45.113 45.100 -0.259 0.000 0.663 275 G HN 0.299 nan 8.290 nan 0.000 0.493 276 R N -0.150 120.177 120.500 -0.288 0.000 2.091 276 R HA 0.062 4.397 4.340 -0.008 0.000 0.238 276 R C 1.909 177.837 176.300 -0.620 0.000 1.136 276 R CA 2.518 58.367 56.100 -0.418 0.000 0.959 276 R CB -0.376 29.680 30.300 -0.407 0.000 0.856 276 R HN 0.572 nan 8.270 nan 0.000 0.437 277 Y N -1.707 118.447 120.300 -0.243 0.000 2.467 277 Y HA 0.347 4.892 4.550 -0.008 0.000 0.259 277 Y C 1.441 177.105 175.900 -0.393 0.000 1.084 277 Y CA 0.032 57.990 58.100 -0.238 0.000 1.275 277 Y CB 0.892 39.260 38.460 -0.153 0.000 1.208 277 Y HN 0.356 nan 8.280 nan 0.000 0.511 278 G N 1.340 109.779 108.800 -0.601 0.000 2.591 278 G HA2 -0.394 3.561 3.960 -0.008 0.000 0.298 278 G HA3 -0.394 3.561 3.960 -0.008 0.000 0.298 278 G C 0.585 175.055 174.900 -0.716 0.000 1.195 278 G CA 0.766 45.049 45.100 -1.363 0.000 0.989 278 G HN 0.179 nan 8.290 nan 0.000 0.551 279 F N 0.770 120.613 119.950 -0.179 0.000 2.407 279 F HA 0.261 4.784 4.527 -0.007 0.000 0.299 279 F C 2.124 177.829 175.800 -0.158 0.000 1.097 279 F CA 0.631 58.611 58.000 -0.032 0.000 1.422 279 F CB 0.013 39.010 39.000 -0.006 0.000 1.067 279 F HN 0.145 nan 8.300 nan 0.000 0.539 280 I N 2.010 122.567 120.570 -0.022 0.000 2.664 280 I HA 0.095 4.260 4.170 -0.008 0.000 0.291 280 I C -0.042 176.054 176.117 -0.035 0.000 1.120 280 I CA -0.487 60.754 61.300 -0.099 0.000 1.503 280 I CB -1.258 36.688 38.000 -0.090 0.000 1.506 280 I HN -0.066 nan 8.210 nan 0.000 0.621 281 L N 5.365 126.603 121.223 0.026 0.000 2.462 281 L HA 0.308 4.643 4.340 -0.008 0.000 0.272 281 L C -2.079 174.832 176.870 0.068 0.000 1.166 281 L CA -0.897 53.978 54.840 0.058 0.000 0.880 281 L CB 0.137 42.297 42.059 0.169 0.000 1.142 281 L HN 0.085 nan 8.230 nan 0.000 0.473 282 P HA 0.045 nan 4.420 nan 0.000 0.268 282 P C 0.053 177.336 177.300 -0.027 0.000 1.205 282 P CA -0.001 63.002 63.100 -0.162 0.000 0.771 282 P CB 0.478 31.951 31.700 -0.379 0.000 0.858 283 E N 1.045 121.235 120.200 -0.017 0.000 2.209 283 E HA -0.172 4.173 4.350 -0.008 0.000 0.196 283 E C 1.615 178.141 176.600 -0.122 0.000 0.993 283 E CA 1.536 57.846 56.400 -0.149 0.000 0.819 283 E CB -0.200 29.415 29.700 -0.141 0.000 0.745 283 E HN 0.539 nan 8.360 nan 0.000 0.477 284 S N 0.479 116.124 115.700 -0.091 0.000 2.474 284 S HA -0.155 4.311 4.470 -0.008 0.000 0.235 284 S C 1.684 176.231 174.600 -0.087 0.000 0.997 284 S CA 0.751 58.904 58.200 -0.079 0.000 0.949 284 S CB -0.014 63.142 63.200 -0.074 0.000 0.766 284 S HN 0.252 nan 8.310 nan 0.000 0.517 285 Q N -0.086 119.661 119.800 -0.089 0.000 2.319 285 Q HA 0.355 4.690 4.340 -0.008 0.000 0.202 285 Q C 1.586 177.538 176.000 -0.081 0.000 0.896 285 Q CA -0.042 55.711 55.803 -0.083 0.000 0.942 285 Q CB -0.085 28.623 28.738 -0.051 0.000 1.083 285 Q HN 0.606 nan 8.270 nan 0.000 0.510 286 I N 0.823 121.338 120.570 -0.092 0.000 2.179 286 I HA -0.351 3.814 4.170 -0.008 0.000 0.242 286 I C 2.626 178.610 176.117 -0.221 0.000 1.088 286 I CA 1.509 62.749 61.300 -0.101 0.000 1.357 286 I CB -0.213 37.705 38.000 -0.137 0.000 1.051 286 I HN 0.306 nan 8.210 nan 0.000 0.409 287 Q N 1.179 120.842 119.800 -0.228 0.000 2.020 287 Q HA -0.243 4.092 4.340 -0.008 0.000 0.202 287 Q C 2.326 178.095 176.000 -0.385 0.000 0.982 287 Q CA 2.229 57.775 55.803 -0.427 0.000 0.838 287 Q CB -0.172 28.543 28.738 -0.038 0.000 0.899 287 Q HN 0.513 nan 8.270 nan 0.000 0.423 288 A N 0.030 122.728 122.820 -0.204 0.000 1.908 288 A HA -0.189 4.126 4.320 -0.008 0.000 0.218 288 A C 2.265 179.826 177.584 -0.038 0.000 1.181 288 A CA 2.007 53.950 52.037 -0.156 0.000 0.627 288 A CB -1.126 17.581 19.000 -0.488 0.000 0.818 288 A HN 0.540 nan 8.150 nan 0.000 0.445 289 T N -0.810 113.689 114.554 -0.092 0.000 2.720 289 T HA -0.194 4.152 4.350 -0.008 0.000 0.268 289 T C 1.903 176.562 174.700 -0.067 0.000 1.037 289 T CA 1.668 63.757 62.100 -0.018 0.000 1.144 289 T CB -0.634 68.247 68.868 0.022 0.000 0.864 289 T HN 0.589 nan 8.240 nan 0.000 0.444 290 C N 1.194 120.344 119.300 -0.251 0.000 2.457 290 C HA 0.018 4.473 4.460 -0.008 0.000 0.278 290 C C 2.742 177.587 174.990 -0.242 0.000 1.309 290 C CA 0.197 59.032 59.018 -0.304 0.000 1.735 290 C CB -0.944 26.170 27.740 -1.043 0.000 1.992 290 C HN 0.629 nan 8.230 nan 0.000 0.493 291 E N 1.101 121.133 120.200 -0.280 0.000 2.058 291 E HA -0.241 4.105 4.350 -0.008 0.000 0.194 291 E C 2.231 178.889 176.600 0.095 0.000 0.997 291 E CA 1.655 58.089 56.400 0.057 0.000 0.801 291 E CB -0.267 29.532 29.700 0.166 0.000 0.746 291 E HN 0.799 nan 8.360 nan 0.000 0.450 292 E N 0.328 120.579 120.200 0.085 0.000 2.152 292 E HA -0.130 4.216 4.350 -0.008 0.000 0.192 292 E C 1.797 178.386 176.600 -0.018 0.000 0.983 292 E CA 1.410 57.828 56.400 0.031 0.000 0.818 292 E CB -0.219 29.537 29.700 0.093 0.000 0.758 292 E HN 0.026 nan 8.360 nan 0.000 0.467 293 T N 1.282 115.808 114.554 -0.046 0.000 2.821 293 T HA -0.081 4.264 4.350 -0.008 0.000 0.267 293 T C 1.835 176.510 174.700 -0.041 0.000 1.046 293 T CA 1.313 63.293 62.100 -0.200 0.000 1.139 293 T CB -0.096 68.419 68.868 -0.588 0.000 0.871 293 T HN 0.121 nan 8.240 nan 0.000 0.454 294 M N 1.018 120.763 119.600 0.243 0.000 2.143 294 M HA -0.059 4.417 4.480 -0.008 0.000 0.258 294 M C 2.211 178.646 176.300 0.224 0.000 1.071 294 M CA 1.436 56.958 55.300 0.370 0.000 1.088 294 M CB -1.330 31.504 32.600 0.390 0.000 1.360 294 M HN 0.301 nan 8.290 nan 0.000 0.404 295 L N -0.907 120.393 121.223 0.129 0.000 2.093 295 L HA -0.155 4.180 4.340 -0.008 0.000 0.208 295 L C 2.674 179.605 176.870 0.101 0.000 1.085 295 L CA 1.113 56.015 54.840 0.103 0.000 0.755 295 L CB -0.969 41.109 42.059 0.031 0.000 0.904 295 L HN 0.265 nan 8.230 nan 0.000 0.435 296 A N 0.252 123.090 122.820 0.031 0.000 1.897 296 A HA -0.126 4.190 4.320 -0.008 0.000 0.215 296 A C 2.159 179.803 177.584 0.101 0.000 1.181 296 A CA 1.049 53.106 52.037 0.033 0.000 0.620 296 A CB -0.361 18.646 19.000 0.012 0.000 0.821 296 A HN 0.237 nan 8.150 nan 0.000 0.443 297 I N 0.144 120.743 120.570 0.049 0.000 2.286 297 I HA -0.203 3.963 4.170 -0.008 0.000 0.248 297 I C 2.148 178.367 176.117 0.170 0.000 1.115 297 I CA 1.554 62.892 61.300 0.064 0.000 1.392 297 I CB -1.163 36.885 38.000 0.080 0.000 1.065 297 I HN 0.367 nan 8.210 nan 0.000 0.418 298 K N -0.411 120.133 120.400 0.240 0.000 2.155 298 K HA -0.193 4.122 4.320 -0.008 0.000 0.203 298 K C 2.214 178.942 176.600 0.214 0.000 1.052 298 K CA 1.046 57.513 56.287 0.299 0.000 0.948 298 K CB -0.266 32.491 32.500 0.430 0.000 0.728 298 K HN 0.205 nan 8.250 nan 0.000 0.448 299 Y N 1.304 121.657 120.300 0.088 0.000 2.145 299 Y HA -0.260 4.285 4.550 -0.008 0.000 0.286 299 Y C 2.016 177.932 175.900 0.027 0.000 1.145 299 Y CA 1.202 59.330 58.100 0.048 0.000 1.148 299 Y CB -0.059 38.393 38.460 -0.014 0.000 0.981 299 Y HN -0.253 nan 8.280 nan 0.000 0.507 300 V N -0.709 119.309 119.914 0.174 0.000 2.515 300 V HA -0.296 3.819 4.120 -0.008 0.000 0.250 300 V C 2.172 178.273 176.094 0.013 0.000 1.058 300 V CA 2.300 64.644 62.300 0.073 0.000 1.064 300 V CB -0.992 30.861 31.823 0.050 0.000 0.675 300 V HN 0.470 nan 8.190 nan 0.000 0.461 301 T N 0.209 114.734 114.554 -0.050 0.000 2.737 301 T HA -0.193 4.153 4.350 -0.008 0.000 0.265 301 T C 1.853 176.364 174.700 -0.314 0.000 1.038 301 T CA 1.883 63.847 62.100 -0.228 0.000 1.144 301 T CB -0.427 68.187 68.868 -0.423 0.000 0.866 301 T HN 0.531 nan 8.240 nan 0.000 0.434 302 N N 0.243 118.789 118.700 -0.257 0.000 2.166 302 N HA -0.134 4.601 4.740 -0.008 0.000 0.186 302 N C 1.613 177.102 175.510 -0.035 0.000 1.019 302 N CA 1.144 54.184 53.050 -0.016 0.000 0.856 302 N CB -0.368 38.185 38.487 0.110 0.000 0.993 302 N HN 0.493 nan 8.380 nan 0.000 0.426 303 Y N 0.181 120.360 120.300 -0.202 0.000 2.145 303 Y HA -0.143 4.403 4.550 -0.008 0.000 0.286 303 Y C 2.106 177.958 175.900 -0.080 0.000 1.145 303 Y CA 1.485 59.497 58.100 -0.145 0.000 1.148 303 Y CB -0.387 37.928 38.460 -0.242 0.000 0.981 303 Y HN -0.060 nan 8.280 nan 0.000 0.507 304 V N 0.577 120.477 119.914 -0.022 0.000 2.332 304 V HA -0.342 3.773 4.120 -0.008 0.000 0.248 304 V C 2.420 178.478 176.094 -0.060 0.000 1.055 304 V CA 2.033 64.267 62.300 -0.110 0.000 1.038 304 V CB -0.750 31.020 31.823 -0.090 0.000 0.651 304 V HN 0.465 nan 8.190 nan 0.000 0.450 305 L N 0.326 121.514 121.223 -0.059 0.000 2.131 305 L HA -0.089 4.247 4.340 -0.008 0.000 0.210 305 L C 2.310 179.148 176.870 -0.053 0.000 1.092 305 L CA 1.574 56.396 54.840 -0.029 0.000 0.759 305 L CB -0.742 41.330 42.059 0.022 0.000 0.903 305 L HN 0.497 nan 8.230 nan 0.000 0.435 306 G N -2.755 105.985 108.800 -0.100 0.000 2.985 306 G HA2 -0.051 3.904 3.960 -0.008 0.000 0.209 306 G HA3 -0.051 3.904 3.960 -0.008 0.000 0.209 306 G C 0.731 175.352 174.900 -0.466 0.000 1.165 306 G CA -0.081 44.880 45.100 -0.232 0.000 0.776 306 G HN 0.450 nan 8.290 nan 0.000 0.541 307 H N -0.123 118.811 119.070 -0.226 0.000 2.790 307 H HA 0.282 4.834 4.556 -0.008 0.000 0.232 307 H C 0.316 175.642 175.328 -0.004 0.000 1.313 307 H CA -0.440 55.520 56.048 -0.148 0.000 1.011 307 H CB 0.400 30.012 29.762 -0.250 0.000 2.105 307 H HN 0.132 nan 8.280 nan 0.000 0.580 308 L N 0.000 121.251 121.223 0.047 0.000 2.949 308 L HA 0.000 4.335 4.340 -0.008 0.000 0.249 308 L CA 0.000 54.881 54.840 0.068 0.000 0.813 308 L CB 0.000 42.076 42.059 0.028 0.000 0.961 308 L HN 0.000 nan 8.230 nan 0.000 0.502