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 2pj4_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 3.961 3.960 0.002 0.000 0.244 6 G C 0.000 174.903 174.900 0.005 0.000 0.946 6 G CA 0.000 45.106 45.100 0.010 0.000 0.502 7 H N 0.993 120.026 119.070 -0.063 0.000 2.562 7 H HA 0.739 5.295 4.556 0.002 0.000 0.352 7 H C -0.703 174.552 175.328 -0.123 0.000 1.125 7 H CA 0.557 56.529 56.048 -0.127 0.000 1.379 7 H CB 1.929 31.605 29.762 -0.142 0.000 1.464 7 H HN 0.534 nan 8.280 nan 0.000 0.563 8 S N 3.344 118.563 115.700 -0.803 0.000 2.536 8 S HA 0.224 4.695 4.470 0.002 0.000 0.271 8 S C -0.506 173.719 174.600 -0.625 0.000 1.134 8 S CA -0.643 57.301 58.200 -0.427 0.000 0.897 8 S CB 0.697 63.787 63.200 -0.183 0.000 1.094 8 S HN 0.610 nan 8.310 nan 0.000 0.473 9 Y N 1.546 121.748 120.300 -0.164 0.000 2.490 9 Y HA 0.337 4.888 4.550 0.001 0.000 0.281 9 Y C 1.958 177.931 175.900 0.121 0.000 1.174 9 Y CA 0.128 58.222 58.100 -0.009 0.000 1.295 9 Y CB 0.423 38.892 38.460 0.016 0.000 1.062 9 Y HN 0.658 nan 8.280 nan 0.000 0.522 10 E N 0.185 120.472 120.200 0.145 0.000 2.538 10 E HA 0.138 4.489 4.350 0.002 0.000 0.207 10 E C -0.269 176.282 176.600 -0.082 0.000 1.002 10 E CA 0.198 56.655 56.400 0.095 0.000 0.952 10 E CB 0.480 30.248 29.700 0.114 0.000 1.031 10 E HN 0.375 nan 8.360 nan 0.000 0.476 11 K N -0.353 119.952 120.400 -0.159 0.000 2.509 11 K HA 0.364 4.685 4.320 0.002 0.000 0.266 11 K C -1.300 175.153 176.600 -0.245 0.000 0.987 11 K CA -0.846 55.312 56.287 -0.216 0.000 0.868 11 K CB 1.242 33.696 32.500 -0.077 0.000 1.421 11 K HN -0.154 nan 8.250 nan 0.000 0.444 12 Y N 1.079 121.472 120.300 0.155 0.000 2.335 12 Y HA 0.199 4.749 4.550 0.002 0.000 0.331 12 Y C 0.400 176.424 175.900 0.207 0.000 1.094 12 Y CA -0.440 57.782 58.100 0.203 0.000 1.253 12 Y CB 0.503 39.176 38.460 0.355 0.000 1.203 12 Y HN 0.313 nan 8.280 nan 0.000 0.508 13 N N 2.904 121.717 118.700 0.189 0.000 2.456 13 N HA 0.156 4.897 4.740 0.002 0.000 0.296 13 N C -0.620 174.718 175.510 -0.286 0.000 1.102 13 N CA -0.711 52.307 53.050 -0.053 0.000 0.924 13 N CB 1.323 39.717 38.487 -0.155 0.000 1.186 13 N HN 0.677 nan 8.380 nan 0.000 0.492 14 N N 0.035 118.191 118.700 -0.906 0.000 2.379 14 N HA -0.006 4.735 4.740 0.002 0.000 0.260 14 N C 0.960 176.228 175.510 -0.403 0.000 1.254 14 N CA -0.622 51.575 53.050 -1.422 0.000 0.958 14 N CB 0.923 38.402 38.487 -1.679 0.000 1.208 14 N HN 0.698 nan 8.380 nan 0.000 0.532 15 W N 0.376 121.448 121.300 -0.380 0.000 2.363 15 W HA -0.159 4.502 4.660 0.002 0.000 0.296 15 W C 0.896 177.385 176.519 -0.050 0.000 1.212 15 W CA 1.242 58.556 57.345 -0.051 0.000 1.260 15 W CB 0.188 29.683 29.460 0.057 0.000 1.131 15 W HN 0.658 nan 8.180 nan 0.000 0.530 16 E N -0.193 119.814 120.200 -0.321 0.000 2.038 16 E HA -0.224 4.127 4.350 0.002 0.000 0.195 16 E C 2.050 178.440 176.600 -0.351 0.000 1.000 16 E CA 2.350 58.528 56.400 -0.370 0.000 0.803 16 E CB -0.597 28.984 29.700 -0.198 0.000 0.750 16 E HN 0.134 nan 8.360 nan 0.000 0.448 17 T N 1.475 115.874 114.554 -0.259 0.000 2.746 17 T HA -0.131 4.220 4.350 0.002 0.000 0.267 17 T C 1.983 176.615 174.700 -0.113 0.000 1.039 17 T CA 0.921 62.929 62.100 -0.152 0.000 1.142 17 T CB -0.164 68.630 68.868 -0.122 0.000 0.866 17 T HN 0.121 nan 8.240 nan 0.000 0.444 18 I N 0.789 121.255 120.570 -0.174 0.000 2.202 18 I HA -0.148 4.023 4.170 0.002 0.000 0.242 18 I C 2.763 178.719 176.117 -0.268 0.000 1.091 18 I CA 1.372 62.616 61.300 -0.093 0.000 1.368 18 I CB -0.425 37.617 38.000 0.071 0.000 1.058 18 I HN 0.353 nan 8.210 nan 0.000 0.410 19 E N 1.497 121.185 120.200 -0.854 0.000 2.058 19 E HA -0.267 4.084 4.350 0.002 0.000 0.194 19 E C 2.259 178.590 176.600 -0.449 0.000 0.997 19 E CA 1.583 57.483 56.400 -0.832 0.000 0.801 19 E CB -0.054 29.038 29.700 -1.014 0.000 0.746 19 E HN 0.464 nan 8.360 nan 0.000 0.450 20 A N 0.480 123.102 122.820 -0.330 0.000 1.933 20 A HA -0.196 4.125 4.320 0.002 0.000 0.218 20 A C 1.878 179.354 177.584 -0.181 0.000 1.175 20 A CA 1.437 53.342 52.037 -0.221 0.000 0.628 20 A CB -1.169 17.740 19.000 -0.152 0.000 0.814 20 A HN 0.725 nan 8.150 nan 0.000 0.444 21 W N 1.765 122.863 121.300 -0.337 0.000 2.388 21 W HA -0.208 4.453 4.660 0.001 0.000 0.294 21 W C 2.426 178.750 176.519 -0.324 0.000 1.212 21 W CA 2.794 59.909 57.345 -0.384 0.000 1.271 21 W CB -0.471 28.645 29.460 -0.574 0.000 1.126 21 W HN 0.397 nan 8.180 nan 0.000 0.535 22 T N -1.219 113.098 114.554 -0.394 0.000 2.867 22 T HA -0.244 4.107 4.350 0.002 0.000 0.268 22 T C 1.840 176.185 174.700 -0.592 0.000 1.057 22 T CA 1.655 63.371 62.100 -0.641 0.000 1.136 22 T CB -0.555 68.087 68.868 -0.377 0.000 0.874 22 T HN 0.329 nan 8.240 nan 0.000 0.466 23 K N 0.177 120.285 120.400 -0.486 0.000 2.062 23 K HA -0.047 4.274 4.320 0.002 0.000 0.205 23 K C 2.720 179.123 176.600 -0.328 0.000 1.051 23 K CA 0.750 56.813 56.287 -0.373 0.000 0.941 23 K CB -0.111 32.205 32.500 -0.307 0.000 0.719 23 K HN 0.236 nan 8.250 nan 0.000 0.440 24 Q N 0.510 120.100 119.800 -0.349 0.000 2.049 24 Q HA -0.102 4.238 4.340 0.002 0.000 0.198 24 Q C 2.101 177.897 176.000 -0.341 0.000 0.971 24 Q CA 1.215 56.847 55.803 -0.285 0.000 0.833 24 Q CB -0.136 28.466 28.738 -0.228 0.000 0.896 24 Q HN 0.237 nan 8.270 nan 0.000 0.434 25 V N 0.648 120.220 119.914 -0.570 0.000 2.626 25 V HA -0.192 3.929 4.120 0.002 0.000 0.252 25 V C 1.899 177.759 176.094 -0.390 0.000 1.067 25 V CA 2.062 64.034 62.300 -0.546 0.000 1.081 25 V CB -0.378 30.859 31.823 -0.977 0.000 0.686 25 V HN 0.413 nan 8.190 nan 0.000 0.468 26 T N 0.264 114.584 114.554 -0.391 0.000 2.777 26 T HA -0.147 4.204 4.350 0.002 0.000 0.266 26 T C 1.998 176.590 174.700 -0.181 0.000 1.040 26 T CA 1.840 63.786 62.100 -0.257 0.000 1.141 26 T CB -0.332 68.395 68.868 -0.235 0.000 0.868 26 T HN 0.778 nan 8.240 nan 0.000 0.444 27 S N 1.646 117.238 115.700 -0.179 0.000 2.428 27 S HA -0.020 4.451 4.470 0.002 0.000 0.230 27 S C 1.708 176.245 174.600 -0.105 0.000 1.014 27 S CA 0.699 58.824 58.200 -0.126 0.000 0.957 27 S CB -0.318 62.811 63.200 -0.119 0.000 0.784 27 S HN 0.576 nan 8.310 nan 0.000 0.499 28 E N 1.240 121.368 120.200 -0.120 0.000 2.442 28 E HA 0.155 4.505 4.350 0.002 0.000 0.195 28 E C 0.001 176.554 176.600 -0.079 0.000 1.030 28 E CA 0.111 56.457 56.400 -0.090 0.000 0.869 28 E CB 0.081 29.727 29.700 -0.090 0.000 0.857 28 E HN 0.491 nan 8.360 nan 0.000 0.505 29 N N 0.975 119.617 118.700 -0.097 0.000 2.610 29 N HA 0.079 4.820 4.740 0.002 0.000 0.307 29 N C -2.188 173.273 175.510 -0.083 0.000 1.813 29 N CA -0.733 52.267 53.050 -0.084 0.000 0.901 29 N CB 1.047 39.476 38.487 -0.097 0.000 1.354 29 N HN 0.090 nan 8.380 nan 0.000 0.491 30 P HA -0.096 nan 4.420 nan 0.000 0.228 30 P C 0.145 177.413 177.300 -0.053 0.000 1.151 30 P CA 1.170 64.234 63.100 -0.060 0.000 0.770 30 P CB 0.231 31.902 31.700 -0.049 0.000 0.786 31 D N -0.903 119.463 120.400 -0.057 0.000 2.333 31 D HA -0.003 4.638 4.640 0.002 0.000 0.208 31 D C 1.796 178.035 176.300 -0.102 0.000 0.984 31 D CA 0.559 54.523 54.000 -0.060 0.000 0.873 31 D CB -0.595 40.181 40.800 -0.041 0.000 0.935 31 D HN 0.250 nan 8.370 nan 0.000 0.521 32 L N -0.654 120.500 121.223 -0.115 0.000 2.840 32 L HA 0.366 4.707 4.340 0.002 0.000 0.249 32 L C -0.005 176.806 176.870 -0.099 0.000 1.119 32 L CA 0.043 54.792 54.840 -0.153 0.000 0.930 32 L CB 1.025 42.965 42.059 -0.198 0.000 1.295 32 L HN -0.097 nan 8.230 nan 0.000 0.534 33 I N -0.045 120.476 120.570 -0.083 0.000 2.499 33 I HA 0.267 4.438 4.170 0.002 0.000 0.288 33 I C -0.260 175.826 176.117 -0.052 0.000 1.048 33 I CA -0.355 60.905 61.300 -0.068 0.000 1.062 33 I CB 2.157 40.094 38.000 -0.105 0.000 1.238 33 I HN -0.048 nan 8.210 nan 0.000 0.426 34 S N 5.692 121.383 115.700 -0.015 0.000 2.621 34 S HA 0.802 5.273 4.470 0.002 0.000 0.302 34 S C -0.582 174.032 174.600 0.024 0.000 1.093 34 S CA -0.892 57.312 58.200 0.006 0.000 1.017 34 S CB 2.544 65.769 63.200 0.042 0.000 1.077 34 S HN 0.727 nan 8.310 nan 0.000 0.517 35 R N 0.617 121.133 120.500 0.027 0.000 2.532 35 R HA 0.613 4.954 4.340 0.002 0.000 0.297 35 R C -0.889 175.476 176.300 0.108 0.000 0.984 35 R CA -0.220 55.908 56.100 0.048 0.000 0.884 35 R CB 1.678 31.956 30.300 -0.037 0.000 1.182 35 R HN 1.025 nan 8.270 nan 0.000 0.442 36 T N 0.355 115.001 114.554 0.154 0.000 2.888 36 T HA 0.831 5.182 4.350 0.002 0.000 0.288 36 T C -0.672 174.143 174.700 0.191 0.000 1.063 36 T CA -0.917 61.280 62.100 0.161 0.000 1.010 36 T CB 1.872 70.820 68.868 0.134 0.000 1.214 36 T HN 0.580 nan 8.240 nan 0.000 0.533 37 A N 1.027 123.910 122.820 0.105 0.000 2.318 37 A HA 0.690 5.011 4.320 0.002 0.000 0.324 37 A C 0.910 178.485 177.584 -0.016 0.000 1.170 37 A CA -1.155 50.862 52.037 -0.033 0.000 0.810 37 A CB 0.161 19.053 19.000 -0.180 0.000 1.198 37 A HN 1.125 nan 8.150 nan 0.000 0.484 38 I N -0.056 120.491 120.570 -0.037 0.000 3.883 38 I HA 0.568 4.739 4.170 0.002 0.000 0.326 38 I C 0.559 176.677 176.117 0.001 0.000 1.283 38 I CA 0.345 61.648 61.300 0.005 0.000 1.161 38 I CB -0.084 37.901 38.000 -0.024 0.000 1.012 38 I HN 0.739 nan 8.210 nan 0.000 0.421 39 G N 1.141 109.916 108.800 -0.041 0.000 2.343 39 G HA2 0.329 4.290 3.960 0.002 0.000 0.289 39 G HA3 0.329 4.290 3.960 0.002 0.000 0.289 39 G C -0.909 173.944 174.900 -0.079 0.000 1.295 39 G CA -0.081 44.991 45.100 -0.046 0.000 0.869 39 G HN 0.316 nan 8.290 nan 0.000 0.522 40 T N -2.248 112.265 114.554 -0.069 0.000 2.916 40 T HA 0.802 5.153 4.350 0.002 0.000 0.292 40 T C 0.648 175.312 174.700 -0.060 0.000 1.055 40 T CA 0.429 62.484 62.100 -0.075 0.000 1.009 40 T CB 1.511 70.341 68.868 -0.064 0.000 1.118 40 T HN 1.737 nan 8.240 nan 0.000 0.497 41 T N -0.526 113.996 114.554 -0.054 0.000 2.788 41 T HA 0.336 4.687 4.350 0.002 0.000 0.280 41 T C 0.950 175.672 174.700 0.036 0.000 0.984 41 T CA -0.712 61.380 62.100 -0.013 0.000 0.972 41 T CB 0.197 69.051 68.868 -0.022 0.000 1.039 41 T HN 0.546 nan 8.240 nan 0.000 0.530 42 F N 0.473 120.392 119.950 -0.052 0.000 2.192 42 F HA 0.003 4.531 4.527 0.002 0.000 0.301 42 F C 1.718 177.501 175.800 -0.028 0.000 1.079 42 F CA 1.473 59.452 58.000 -0.036 0.000 1.303 42 F CB -0.338 38.647 39.000 -0.026 0.000 1.024 42 F HN 0.429 nan 8.300 nan 0.000 0.494 43 L N -0.886 120.374 121.223 0.061 0.000 2.592 43 L HA 0.285 4.626 4.340 0.002 0.000 0.227 43 L C 1.692 178.532 176.870 -0.050 0.000 1.127 43 L CA 0.630 55.462 54.840 -0.013 0.000 0.884 43 L CB -0.420 41.695 42.059 0.093 0.000 1.065 43 L HN 0.386 nan 8.230 nan 0.000 0.457 44 G N -0.379 108.389 108.800 -0.053 0.000 2.179 44 G HA2 -0.223 3.738 3.960 0.002 0.000 0.220 44 G HA3 -0.223 3.738 3.960 0.002 0.000 0.220 44 G C 0.080 174.976 174.900 -0.006 0.000 0.990 44 G CA -0.515 44.559 45.100 -0.043 0.000 0.646 44 G HN 0.306 nan 8.290 nan 0.000 0.517 45 N N 0.872 119.576 118.700 0.006 0.000 2.508 45 N HA 0.176 4.917 4.740 0.002 0.000 0.264 45 N C 0.086 175.579 175.510 -0.027 0.000 1.216 45 N CA 0.074 53.151 53.050 0.045 0.000 0.943 45 N CB 0.311 38.806 38.487 0.013 0.000 1.113 45 N HN 0.492 nan 8.380 nan 0.000 0.447 46 N N 0.971 119.653 118.700 -0.030 0.000 2.470 46 N HA 0.191 4.931 4.740 0.002 0.000 0.268 46 N C -0.198 175.107 175.510 -0.341 0.000 1.136 46 N CA -0.193 52.691 53.050 -0.276 0.000 0.961 46 N CB 0.998 39.142 38.487 -0.573 0.000 1.067 46 N HN 0.373 nan 8.380 nan 0.000 0.468 47 I N 3.679 124.085 120.570 -0.274 0.000 2.294 47 I HA 0.081 4.251 4.170 0.002 0.000 0.295 47 I C -0.443 175.580 176.117 -0.155 0.000 1.098 47 I CA -0.307 60.894 61.300 -0.166 0.000 1.277 47 I CB -0.337 37.598 38.000 -0.107 0.000 1.434 47 I HN 0.376 nan 8.210 nan 0.000 0.498 48 Y N 6.211 126.605 120.300 0.156 0.000 2.299 48 Y HA 0.447 4.998 4.550 0.002 0.000 0.326 48 Y C -0.025 175.918 175.900 0.071 0.000 1.164 48 Y CA -0.449 57.727 58.100 0.128 0.000 1.234 48 Y CB 1.062 39.633 38.460 0.185 0.000 1.219 48 Y HN 0.418 nan 8.280 nan 0.000 0.497 49 L N 4.070 125.407 121.223 0.191 0.000 2.386 49 L HA 0.603 4.943 4.340 0.002 0.000 0.271 49 L C -1.581 175.356 176.870 0.110 0.000 0.993 49 L CA -0.510 54.372 54.840 0.070 0.000 0.819 49 L CB 1.341 43.331 42.059 -0.114 0.000 1.294 49 L HN 0.530 nan 8.230 nan 0.000 0.414 50 L N 4.616 125.901 121.223 0.104 0.000 2.296 50 L HA 0.523 4.864 4.340 0.002 0.000 0.286 50 L C -0.251 176.710 176.870 0.151 0.000 1.023 50 L CA -0.603 54.294 54.840 0.095 0.000 0.812 50 L CB 1.526 43.616 42.059 0.051 0.000 1.223 50 L HN 0.556 nan 8.230 nan 0.000 0.421 51 K N 3.396 123.879 120.400 0.138 0.000 2.281 51 K HA 0.476 4.797 4.320 0.002 0.000 0.272 51 K C -1.264 175.346 176.600 0.017 0.000 1.048 51 K CA -0.486 55.846 56.287 0.076 0.000 0.898 51 K CB 1.216 33.790 32.500 0.124 0.000 1.128 51 K HN 0.354 nan 8.250 nan 0.000 0.460 52 V N 3.133 123.073 119.914 0.042 0.000 2.398 52 V HA 0.760 4.880 4.120 0.002 0.000 0.286 52 V C 0.404 176.529 176.094 0.051 0.000 1.026 52 V CA -0.371 61.971 62.300 0.071 0.000 0.868 52 V CB 1.067 32.998 31.823 0.181 0.000 0.982 52 V HN 1.010 nan 8.190 nan 0.000 0.443 53 G N 3.668 112.447 108.800 -0.034 0.000 2.347 53 G HA2 0.207 4.168 3.960 0.002 0.000 0.303 53 G HA3 0.207 4.168 3.960 0.002 0.000 0.303 53 G C -1.432 173.384 174.900 -0.141 0.000 1.481 53 G CA -0.963 44.092 45.100 -0.074 0.000 0.914 53 G HN 0.394 nan 8.290 nan 0.000 0.638 54 K N 1.564 121.867 120.400 -0.160 0.000 2.338 54 K HA 0.303 4.624 4.320 0.002 0.000 0.290 54 K C -2.180 174.385 176.600 -0.058 0.000 1.069 54 K CA -1.289 54.920 56.287 -0.130 0.000 0.941 54 K CB 1.076 33.522 32.500 -0.090 0.000 1.023 54 K HN 0.159 nan 8.250 nan 0.000 0.477 55 P HA 0.018 nan 4.420 nan 0.000 0.265 55 P C -0.206 177.090 177.300 -0.008 0.000 1.187 55 P CA 0.084 63.172 63.100 -0.021 0.000 0.766 55 P CB 0.755 32.447 31.700 -0.013 0.000 0.820 56 G N 1.975 110.775 108.800 0.000 0.000 2.506 56 G HA2 0.494 4.455 3.960 0.002 0.000 0.292 56 G HA3 0.494 4.455 3.960 0.002 0.000 0.292 56 G C -3.211 171.696 174.900 0.012 0.000 1.425 56 G CA -0.878 44.225 45.100 0.006 0.000 0.788 56 G HN 0.348 nan 8.290 nan 0.000 0.490 57 P HA 0.153 nan 4.420 nan 0.000 0.271 57 P C 0.088 177.398 177.300 0.017 0.000 1.216 57 P CA -0.198 62.912 63.100 0.016 0.000 0.771 57 P CB 0.402 32.109 31.700 0.013 0.000 0.864 58 N N 1.259 119.972 118.700 0.023 0.000 2.722 58 N HA -0.226 4.515 4.740 0.002 0.000 0.274 58 N C -0.654 174.870 175.510 0.022 0.000 0.987 58 N CA 0.802 53.867 53.050 0.026 0.000 0.817 58 N CB -1.275 37.224 38.487 0.021 0.000 0.921 58 N HN 0.559 nan 8.380 nan 0.000 0.565 59 K N 1.048 121.461 120.400 0.021 0.000 2.249 59 K HA 0.292 4.613 4.320 0.002 0.000 0.280 59 K C -1.668 174.942 176.600 0.018 0.000 1.033 59 K CA -1.282 55.010 56.287 0.008 0.000 0.946 59 K CB 0.762 33.255 32.500 -0.012 0.000 1.005 59 K HN 0.236 nan 8.250 nan 0.000 0.469 60 P HA 0.090 nan 4.420 nan 0.000 0.272 60 P C -1.232 176.069 177.300 0.002 0.000 1.240 60 P CA -0.379 62.736 63.100 0.026 0.000 0.791 60 P CB 0.917 32.629 31.700 0.019 0.000 0.978 61 A N 1.252 124.105 122.820 0.055 0.000 2.515 61 A HA 0.749 5.070 4.320 0.002 0.000 0.296 61 A C -0.757 176.894 177.584 0.112 0.000 1.094 61 A CA -0.834 51.231 52.037 0.047 0.000 0.718 61 A CB 1.166 20.296 19.000 0.217 0.000 1.307 61 A HN 0.438 nan 8.150 nan 0.000 0.408 62 I N 0.745 121.352 120.570 0.061 0.000 2.474 62 I HA 0.428 4.599 4.170 0.002 0.000 0.294 62 I C -1.166 175.202 176.117 0.419 0.000 1.005 62 I CA -0.359 61.071 61.300 0.217 0.000 1.113 62 I CB 1.874 39.945 38.000 0.118 0.000 1.289 62 I HN 0.684 nan 8.210 nan 0.000 0.436 63 F N 7.293 127.446 119.950 0.338 0.000 2.467 63 F HA 0.632 5.160 4.527 0.002 0.000 0.336 63 F C -0.523 175.370 175.800 0.156 0.000 1.123 63 F CA -0.592 57.633 58.000 0.375 0.000 0.964 63 F CB 1.446 40.737 39.000 0.484 0.000 1.136 63 F HN 0.381 nan 8.300 nan 0.000 0.447 64 M N 6.617 126.141 119.600 -0.127 0.000 2.327 64 M HA 0.367 4.848 4.480 0.002 0.000 0.298 64 M C -2.072 174.095 176.300 -0.221 0.000 1.065 64 M CA -0.454 54.761 55.300 -0.141 0.000 0.916 64 M CB 1.672 34.154 32.600 -0.197 0.000 1.630 64 M HN 0.720 nan 8.290 nan 0.000 0.442 65 D N 3.114 123.506 120.400 -0.013 0.000 2.527 65 D HA 0.702 5.343 4.640 0.002 0.000 0.233 65 D C -1.388 174.965 176.300 0.088 0.000 1.063 65 D CA -0.475 53.586 54.000 0.102 0.000 0.880 65 D CB 1.859 42.918 40.800 0.432 0.000 1.457 65 D HN 0.632 nan 8.370 nan 0.000 0.475 66 c N -0.462 118.175 118.600 0.062 0.000 2.913 66 c HA 0.904 5.475 4.570 0.002 0.000 0.322 66 c C 1.187 175.187 174.090 -0.150 0.000 1.292 66 c CA 0.055 56.368 56.329 -0.027 0.000 1.649 66 c CB 0.915 43.416 42.510 -0.015 0.000 2.139 66 c HN 1.144 nan 8.230 nan 0.000 0.475 67 G N 0.274 108.823 108.800 -0.419 0.000 2.160 67 G HA2 -0.279 3.682 3.960 0.002 0.000 0.251 67 G HA3 -0.279 3.682 3.960 0.002 0.000 0.251 67 G C 0.363 175.172 174.900 -0.152 0.000 1.008 67 G CA 0.511 45.203 45.100 -0.679 0.000 0.724 67 G HN 0.653 nan 8.290 nan 0.000 0.514 68 F N 0.383 120.161 119.950 -0.286 0.000 2.091 68 F HA 0.056 4.584 4.527 0.002 0.000 0.299 68 F C 1.902 177.614 175.800 -0.146 0.000 1.103 68 F CA 2.004 59.855 58.000 -0.248 0.000 1.228 68 F CB -0.055 38.674 39.000 -0.451 0.000 0.984 68 F HN 0.456 nan 8.300 nan 0.000 0.477 69 H N -1.896 117.296 119.070 0.202 0.000 2.481 69 H HA 0.456 5.013 4.556 0.001 0.000 0.333 69 H C 0.850 176.362 175.328 0.307 0.000 1.066 69 H CA -0.290 55.887 56.048 0.216 0.000 1.209 69 H CB 1.632 31.514 29.762 0.200 0.000 1.445 69 H HN 0.071 nan 8.280 nan 0.000 0.488 70 A N 3.769 126.878 122.820 0.482 0.000 1.908 70 A HA -0.200 4.121 4.320 0.002 0.000 0.218 70 A C 2.170 180.165 177.584 0.685 0.000 1.181 70 A CA 1.578 53.997 52.037 0.636 0.000 0.627 70 A CB -0.316 19.062 19.000 0.629 0.000 0.818 70 A HN 0.866 nan 8.150 nan 0.000 0.445 71 R N 0.147 120.856 120.500 0.348 0.000 2.276 71 R HA 0.048 4.389 4.340 0.002 0.000 0.203 71 R C -0.284 176.096 176.300 0.133 0.000 1.017 71 R CA 0.841 57.003 56.100 0.104 0.000 1.010 71 R CB -0.296 29.840 30.300 -0.274 0.000 0.900 71 R HN 0.478 nan 8.270 nan 0.000 0.469 72 E N 1.084 121.516 120.200 0.387 0.000 1.979 72 E HA -0.005 4.346 4.350 0.002 0.000 0.285 72 E C -0.313 176.695 176.600 0.681 0.000 1.188 72 E CA -0.525 56.166 56.400 0.486 0.000 1.214 72 E CB 0.071 30.049 29.700 0.464 0.000 1.210 72 E HN 0.334 nan 8.360 nan 0.000 0.477 73 W N 0.691 122.115 121.300 0.207 0.000 2.388 73 W HA -0.111 4.550 4.660 0.001 0.000 0.294 73 W C 1.813 178.535 176.519 0.339 0.000 1.212 73 W CA -0.023 57.377 57.345 0.091 0.000 1.271 73 W CB -0.490 28.699 29.460 -0.452 0.000 1.126 73 W HN 0.443 nan 8.180 nan 0.000 0.535 74 I N 0.114 121.032 120.570 0.581 0.000 2.530 74 I HA -0.269 3.902 4.170 0.002 0.000 0.257 74 I C 2.586 179.005 176.117 0.503 0.000 1.179 74 I CA 1.702 63.362 61.300 0.601 0.000 1.440 74 I CB -0.750 37.518 38.000 0.447 0.000 1.087 74 I HN -0.127 nan 8.210 nan 0.000 0.440 75 S N 0.147 116.142 115.700 0.492 0.000 2.343 75 S HA -0.269 4.202 4.470 0.002 0.000 0.219 75 S C 2.093 176.897 174.600 0.340 0.000 1.033 75 S CA 1.872 60.285 58.200 0.355 0.000 1.014 75 S CB -0.478 62.852 63.200 0.217 0.000 0.915 75 S HN 0.673 nan 8.310 nan 0.000 0.435 76 H N 1.408 120.596 119.070 0.197 0.000 2.387 76 H HA 0.104 4.661 4.556 0.002 0.000 0.299 76 H C 2.349 177.763 175.328 0.143 0.000 1.099 76 H CA 1.352 57.449 56.048 0.082 0.000 1.315 76 H CB -0.884 28.793 29.762 -0.141 0.000 1.380 76 H HN 0.490 nan 8.280 nan 0.000 0.513 77 A N 0.345 123.415 122.820 0.417 0.000 1.972 77 A HA -0.163 4.157 4.320 0.002 0.000 0.219 77 A C 2.147 179.925 177.584 0.324 0.000 1.169 77 A CA 1.432 53.671 52.037 0.336 0.000 0.635 77 A CB -0.878 18.371 19.000 0.414 0.000 0.810 77 A HN 0.437 nan 8.150 nan 0.000 0.446 78 F N -0.300 119.789 119.950 0.232 0.000 2.234 78 F HA -0.112 4.416 4.527 0.002 0.000 0.296 78 F C 2.384 178.340 175.800 0.259 0.000 1.089 78 F CA 1.196 59.330 58.000 0.223 0.000 1.343 78 F CB -0.576 38.502 39.000 0.129 0.000 1.040 78 F HN 0.265 nan 8.300 nan 0.000 0.498 79 c N 0.643 119.312 118.600 0.115 0.000 2.425 79 c HA -0.193 4.377 4.570 0.002 0.000 0.277 79 c C 2.742 176.893 174.090 0.101 0.000 1.280 79 c CA 1.439 57.796 56.329 0.046 0.000 1.744 79 c CB -1.176 41.400 42.510 0.109 0.000 1.989 79 c HN 0.564 nan 8.230 nan 0.000 0.491 80 Q N -1.206 118.612 119.800 0.031 0.000 2.046 80 Q HA -0.207 4.134 4.340 0.002 0.000 0.200 80 Q C 2.275 178.438 176.000 0.273 0.000 0.975 80 Q CA 1.574 57.312 55.803 -0.108 0.000 0.836 80 Q CB -0.334 28.070 28.738 -0.557 0.000 0.896 80 Q HN 0.834 nan 8.270 nan 0.000 0.428 81 W N 0.774 122.114 121.300 0.066 0.000 2.338 81 W HA -0.249 4.412 4.660 0.001 0.000 0.304 81 W C 1.814 178.261 176.519 -0.119 0.000 1.212 81 W CA 1.280 58.645 57.345 0.034 0.000 1.264 81 W CB -0.454 28.989 29.460 -0.029 0.000 1.142 81 W HN 0.167 nan 8.180 nan 0.000 0.512 82 F N 1.070 120.910 119.950 -0.184 0.000 2.102 82 F HA -0.264 4.263 4.527 0.002 0.000 0.298 82 F C 2.264 177.980 175.800 -0.140 0.000 1.105 82 F CA 2.692 60.523 58.000 -0.283 0.000 1.239 82 F CB -0.845 37.844 39.000 -0.518 0.000 0.991 82 F HN -0.312 nan 8.300 nan 0.000 0.474 83 V N 1.154 121.143 119.914 0.126 0.000 2.332 83 V HA -0.330 3.791 4.120 0.002 0.000 0.248 83 V C 2.578 178.652 176.094 -0.034 0.000 1.055 83 V CA 2.375 64.743 62.300 0.113 0.000 1.038 83 V CB -0.858 31.217 31.823 0.420 0.000 0.651 83 V HN 0.369 nan 8.190 nan 0.000 0.450 84 R N -0.306 120.171 120.500 -0.038 0.000 2.092 84 R HA -0.136 4.205 4.340 0.002 0.000 0.231 84 R C 2.306 178.388 176.300 -0.363 0.000 1.119 84 R CA 1.235 57.186 56.100 -0.248 0.000 0.970 84 R CB -0.084 29.808 30.300 -0.681 0.000 0.864 84 R HN 0.484 nan 8.270 nan 0.000 0.440 85 E N 0.573 120.512 120.200 -0.435 0.000 2.051 85 E HA -0.158 4.193 4.350 0.002 0.000 0.192 85 E C 1.905 178.330 176.600 -0.292 0.000 0.991 85 E CA 1.306 57.485 56.400 -0.368 0.000 0.799 85 E CB -0.299 29.214 29.700 -0.311 0.000 0.748 85 E HN 0.439 nan 8.360 nan 0.000 0.449 86 A N 1.274 123.849 122.820 -0.407 0.000 1.883 86 A HA -0.178 4.143 4.320 0.002 0.000 0.217 86 A C 2.540 180.072 177.584 -0.088 0.000 1.186 86 A CA 2.414 54.283 52.037 -0.280 0.000 0.624 86 A CB -0.807 17.960 19.000 -0.389 0.000 0.822 86 A HN 0.219 nan 8.150 nan 0.000 0.444 87 V N -2.667 117.182 119.914 -0.107 0.000 2.788 87 V HA 0.012 4.133 4.120 0.002 0.000 0.251 87 V C 2.168 178.260 176.094 -0.004 0.000 1.068 87 V CA 1.386 63.661 62.300 -0.041 0.000 1.090 87 V CB -0.754 31.028 31.823 -0.068 0.000 0.710 87 V HN 0.428 nan 8.190 nan 0.000 0.467 88 L N 1.561 122.740 121.223 -0.074 0.000 2.131 88 L HA -0.014 4.327 4.340 0.002 0.000 0.206 88 L C 2.712 179.571 176.870 -0.019 0.000 1.087 88 L CA 1.854 56.646 54.840 -0.081 0.000 0.767 88 L CB -0.722 41.228 42.059 -0.182 0.000 0.917 88 L HN 0.605 nan 8.230 nan 0.000 0.441 89 T N -4.448 110.106 114.554 -0.001 0.000 3.086 89 T HA -0.049 4.302 4.350 0.002 0.000 0.250 89 T C 0.518 175.298 174.700 0.132 0.000 1.074 89 T CA -0.319 61.812 62.100 0.051 0.000 0.988 89 T CB -0.399 68.469 68.868 -0.001 0.000 0.988 89 T HN 0.084 nan 8.240 nan 0.000 0.530 90 Y N 2.436 122.759 120.300 0.038 0.000 2.632 90 Y HA 0.376 4.927 4.550 0.001 0.000 0.329 90 Y C 1.487 177.411 175.900 0.039 0.000 1.174 90 Y CA 0.774 58.891 58.100 0.028 0.000 1.469 90 Y CB -0.147 38.322 38.460 0.014 0.000 1.242 90 Y HN 0.398 nan 8.280 nan 0.000 0.540 91 G N 3.804 112.154 108.800 -0.750 0.000 2.268 91 G HA2 -0.378 3.583 3.960 0.002 0.000 0.240 91 G HA3 -0.378 3.583 3.960 0.002 0.000 0.240 91 G C 0.581 175.146 174.900 -0.559 0.000 1.010 91 G CA 0.695 45.356 45.100 -0.731 0.000 0.618 91 G HN 0.690 nan 8.290 nan 0.000 0.516 92 Y N 0.155 120.330 120.300 -0.208 0.000 2.581 92 Y HA 0.440 4.991 4.550 0.002 0.000 0.271 92 Y C 1.285 177.112 175.900 -0.121 0.000 1.100 92 Y CA 0.569 58.587 58.100 -0.137 0.000 1.281 92 Y CB 0.798 39.199 38.460 -0.098 0.000 1.237 92 Y HN 0.201 nan 8.280 nan 0.000 0.514 93 E N 0.958 121.171 120.200 0.023 0.000 2.133 93 E HA 0.151 4.502 4.350 0.002 0.000 0.274 93 E C 0.698 177.225 176.600 -0.121 0.000 0.930 93 E CA 0.197 56.582 56.400 -0.025 0.000 0.770 93 E CB 1.650 31.356 29.700 0.010 0.000 1.104 93 E HN 0.310 nan 8.360 nan 0.000 0.403 94 S N 4.715 120.304 115.700 -0.186 0.000 2.370 94 S HA -0.209 4.262 4.470 0.002 0.000 0.226 94 S C 1.492 175.858 174.600 -0.391 0.000 1.033 94 S CA 1.077 59.091 58.200 -0.309 0.000 1.011 94 S CB -0.401 62.563 63.200 -0.394 0.000 0.852 94 S HN 0.634 nan 8.310 nan 0.000 0.457 95 H N 0.328 119.217 119.070 -0.302 0.000 2.363 95 H HA 0.122 4.679 4.556 0.002 0.000 0.301 95 H C 2.164 176.866 175.328 -1.043 0.000 1.074 95 H CA 1.776 57.452 56.048 -0.620 0.000 1.354 95 H CB -0.426 29.016 29.762 -0.534 0.000 1.397 95 H HN 0.483 nan 8.280 nan 0.000 0.516 96 M N 0.771 120.105 119.600 -0.443 0.000 2.296 96 M HA -0.082 4.399 4.480 0.002 0.000 0.265 96 M C 1.931 178.274 176.300 0.072 0.000 1.064 96 M CA 1.223 56.436 55.300 -0.145 0.000 1.109 96 M CB -0.292 32.339 32.600 0.051 0.000 1.396 96 M HN -0.011 nan 8.290 nan 0.000 0.430 97 T N 0.135 114.663 114.554 -0.043 0.000 2.708 97 T HA -0.191 4.160 4.350 0.002 0.000 0.266 97 T C 1.667 176.417 174.700 0.084 0.000 1.037 97 T CA 1.822 63.906 62.100 -0.026 0.000 1.146 97 T CB -0.321 68.370 68.868 -0.296 0.000 0.865 97 T HN 0.609 nan 8.240 nan 0.000 0.435 98 E N 0.374 120.549 120.200 -0.041 0.000 2.077 98 E HA -0.120 4.231 4.350 0.002 0.000 0.193 98 E C 1.907 178.653 176.600 0.243 0.000 0.989 98 E CA 1.038 57.468 56.400 0.050 0.000 0.800 98 E CB -0.281 29.412 29.700 -0.013 0.000 0.746 98 E HN 0.635 nan 8.360 nan 0.000 0.452 99 F N 0.694 120.741 119.950 0.160 0.000 2.091 99 F HA -0.234 4.294 4.527 0.002 0.000 0.299 99 F C 2.331 178.196 175.800 0.108 0.000 1.103 99 F CA 0.490 58.586 58.000 0.161 0.000 1.228 99 F CB -0.103 39.098 39.000 0.335 0.000 0.984 99 F HN 0.099 nan 8.300 nan 0.000 0.477 100 L N -0.419 121.035 121.223 0.385 0.000 2.313 100 L HA -0.121 4.220 4.340 0.002 0.000 0.214 100 L C 1.733 178.666 176.870 0.105 0.000 1.119 100 L CA 0.463 55.423 54.840 0.200 0.000 0.809 100 L CB -0.613 41.505 42.059 0.099 0.000 0.933 100 L HN 0.161 nan 8.230 nan 0.000 0.449 101 N N 0.549 119.359 118.700 0.185 0.000 2.250 101 N HA -0.097 4.644 4.740 0.002 0.000 0.181 101 N C 1.660 177.212 175.510 0.071 0.000 1.017 101 N CA 1.053 54.179 53.050 0.126 0.000 0.866 101 N CB 0.097 38.673 38.487 0.148 0.000 0.985 101 N HN 0.356 nan 8.380 nan 0.000 0.429 102 K N -0.166 120.283 120.400 0.081 0.000 2.284 102 K HA 0.121 4.442 4.320 0.002 0.000 0.198 102 K C 0.195 176.792 176.600 -0.005 0.000 1.048 102 K CA 0.449 56.762 56.287 0.044 0.000 0.987 102 K CB 0.299 32.840 32.500 0.067 0.000 0.800 102 K HN 0.092 nan 8.250 nan 0.000 0.486 103 L N -2.300 118.897 121.223 -0.043 0.000 2.322 103 L HA 0.581 4.922 4.340 0.002 0.000 0.252 103 L C -1.464 175.287 176.870 -0.198 0.000 1.055 103 L CA -1.099 53.658 54.840 -0.138 0.000 0.849 103 L CB 0.935 42.857 42.059 -0.229 0.000 1.446 103 L HN -0.273 nan 8.230 nan 0.000 0.416 104 D N 0.316 120.563 120.400 -0.256 0.000 2.256 104 D HA 0.479 5.120 4.640 0.002 0.000 0.246 104 D C -1.283 174.794 176.300 -0.372 0.000 1.042 104 D CA 0.272 54.102 54.000 -0.284 0.000 0.841 104 D CB 1.884 42.481 40.800 -0.338 0.000 1.223 104 D HN 0.384 nan 8.370 nan 0.000 0.470 105 F N 1.376 121.284 119.950 -0.071 0.000 2.391 105 F HA 0.241 4.769 4.527 0.002 0.000 0.359 105 F C 0.234 175.978 175.800 -0.093 0.000 1.122 105 F CA -0.780 57.223 58.000 0.005 0.000 1.120 105 F CB 0.690 39.823 39.000 0.222 0.000 1.142 105 F HN 0.189 nan 8.300 nan 0.000 0.483 106 Y N 3.280 123.705 120.300 0.209 0.000 2.504 106 Y HA 0.414 4.964 4.550 0.001 0.000 0.351 106 Y C -0.168 175.580 175.900 -0.254 0.000 0.988 106 Y CA -0.786 57.320 58.100 0.010 0.000 1.239 106 Y CB 0.743 39.258 38.460 0.091 0.000 1.128 106 Y HN 0.175 nan 8.280 nan 0.000 0.525 107 V N 6.264 126.177 119.914 -0.003 0.000 2.370 107 V HA 0.233 4.354 4.120 0.002 0.000 0.283 107 V C -0.264 175.776 176.094 -0.089 0.000 1.023 107 V CA -0.906 61.344 62.300 -0.083 0.000 0.857 107 V CB 1.709 33.578 31.823 0.077 0.000 0.985 107 V HN 0.621 nan 8.190 nan 0.000 0.443 108 L N 8.034 129.156 121.223 -0.168 0.000 2.283 108 L HA 0.410 4.751 4.340 0.002 0.000 0.281 108 L C -1.618 175.287 176.870 0.059 0.000 1.033 108 L CA -1.897 52.923 54.840 -0.034 0.000 0.848 108 L CB 2.301 44.350 42.059 -0.017 0.000 1.226 108 L HN 0.441 nan 8.230 nan 0.000 0.429 109 P HA -0.101 nan 4.420 nan 0.000 0.215 109 P C -0.440 176.915 177.300 0.092 0.000 1.153 109 P CA 0.941 64.153 63.100 0.186 0.000 0.853 109 P CB 0.264 32.180 31.700 0.360 0.000 0.788 110 V N -0.527 119.437 119.914 0.084 0.000 2.577 110 V HA 0.122 4.242 4.120 0.002 0.000 0.294 110 V C 0.708 176.740 176.094 -0.103 0.000 1.052 110 V CA -0.461 61.798 62.300 -0.068 0.000 0.891 110 V CB 1.692 33.465 31.823 -0.084 0.000 1.017 110 V HN -0.139 nan 8.190 nan 0.000 0.436 111 L N 3.798 124.954 121.223 -0.112 0.000 2.034 111 L HA 0.290 4.631 4.340 0.002 0.000 0.203 111 L C 1.371 178.134 176.870 -0.179 0.000 1.074 111 L CA 1.802 56.552 54.840 -0.149 0.000 0.748 111 L CB -0.149 41.749 42.059 -0.268 0.000 0.905 111 L HN 0.708 nan 8.230 nan 0.000 0.439 112 N N 0.403 119.019 118.700 -0.140 0.000 2.968 112 N HA 0.096 4.837 4.740 0.002 0.000 0.271 112 N C 0.939 176.450 175.510 0.002 0.000 1.174 112 N CA 0.227 53.251 53.050 -0.043 0.000 1.096 112 N CB -0.251 38.272 38.487 0.060 0.000 1.403 112 N HN 0.406 nan 8.380 nan 0.000 0.522 113 I N 0.214 120.688 120.570 -0.159 0.000 2.353 113 I HA -0.184 3.987 4.170 0.002 0.000 0.248 113 I C 1.147 177.197 176.117 -0.112 0.000 1.119 113 I CA 0.705 61.806 61.300 -0.332 0.000 1.417 113 I CB 0.103 37.632 38.000 -0.785 0.000 1.078 113 I HN 0.262 nan 8.210 nan 0.000 0.421 114 D N 1.034 121.415 120.400 -0.032 0.000 2.117 114 D HA -0.123 4.518 4.640 0.002 0.000 0.198 114 D C 2.229 178.615 176.300 0.144 0.000 0.982 114 D CA 1.557 55.588 54.000 0.051 0.000 0.828 114 D CB -0.642 40.196 40.800 0.063 0.000 0.967 114 D HN 0.355 nan 8.370 nan 0.000 0.464 115 G N -0.302 108.633 108.800 0.224 0.000 2.418 115 G HA2 -0.314 3.647 3.960 0.002 0.000 0.217 115 G HA3 -0.314 3.647 3.960 0.002 0.000 0.217 115 G C 1.597 176.794 174.900 0.495 0.000 1.158 115 G CA 0.590 45.937 45.100 0.411 0.000 0.771 115 G HN 0.279 nan 8.290 nan 0.000 0.545 116 Y N 1.309 121.793 120.300 0.307 0.000 2.242 116 Y HA -0.006 4.545 4.550 0.002 0.000 0.291 116 Y C 2.562 178.688 175.900 0.377 0.000 1.137 116 Y CA 0.950 59.260 58.100 0.349 0.000 1.181 116 Y CB -0.141 38.467 38.460 0.246 0.000 0.989 116 Y HN 0.186 nan 8.280 nan 0.000 0.527 117 I N -1.108 119.612 120.570 0.249 0.000 2.208 117 I HA -0.365 3.806 4.170 0.002 0.000 0.245 117 I C 2.020 178.280 176.117 0.238 0.000 1.097 117 I CA 1.761 63.166 61.300 0.175 0.000 1.363 117 I CB -0.594 37.508 38.000 0.169 0.000 1.051 117 I HN 0.227 nan 8.210 nan 0.000 0.413 118 Y N 1.904 122.264 120.300 0.099 0.000 2.293 118 Y HA -0.257 4.294 4.550 0.002 0.000 0.291 118 Y C 2.878 178.834 175.900 0.094 0.000 1.137 118 Y CA 1.916 60.027 58.100 0.018 0.000 1.202 118 Y CB -0.438 37.914 38.460 -0.180 0.000 0.990 118 Y HN 0.292 nan 8.280 nan 0.000 0.537 119 T N -4.076 110.650 114.554 0.286 0.000 3.035 119 T HA -0.179 4.172 4.350 0.002 0.000 0.268 119 T C 1.492 176.275 174.700 0.139 0.000 1.109 119 T CA 1.045 63.282 62.100 0.228 0.000 1.119 119 T CB -0.671 68.453 68.868 0.426 0.000 0.900 119 T HN 0.434 nan 8.240 nan 0.000 0.503 120 W N 2.202 123.517 121.300 0.025 0.000 2.576 120 W HA 0.130 4.791 4.660 0.001 0.000 0.275 120 W C 2.903 179.402 176.519 -0.033 0.000 1.241 120 W CA 1.161 58.510 57.345 0.008 0.000 1.328 120 W CB -0.265 29.110 29.460 -0.141 0.000 1.092 120 W HN 0.438 nan 8.180 nan 0.000 0.586 121 T N -3.686 110.935 114.554 0.111 0.000 3.039 121 T HA 0.138 4.489 4.350 0.002 0.000 0.250 121 T C 1.593 176.205 174.700 -0.147 0.000 1.052 121 T CA 0.742 62.846 62.100 0.006 0.000 1.125 121 T CB 0.163 69.039 68.868 0.014 0.000 0.908 121 T HN -0.203 nan 8.240 nan 0.000 0.473 122 K N 0.243 120.433 120.400 -0.351 0.000 2.703 122 K HA 0.283 4.604 4.320 0.002 0.000 0.196 122 K C -0.143 176.213 176.600 -0.406 0.000 1.457 122 K CA 0.172 56.167 56.287 -0.486 0.000 1.115 122 K CB 0.258 32.207 32.500 -0.919 0.000 1.661 122 K HN 0.268 nan 8.250 nan 0.000 0.552 123 N N 1.422 119.852 118.700 -0.450 0.000 2.640 123 N HA 0.101 4.842 4.740 0.002 0.000 0.262 123 N C 0.308 175.826 175.510 0.013 0.000 1.174 123 N CA 0.011 52.983 53.050 -0.131 0.000 0.791 123 N CB 1.298 39.816 38.487 0.052 0.000 1.279 123 N HN -0.166 nan 8.380 nan 0.000 0.535 124 R N 2.854 123.313 120.500 -0.068 0.000 2.200 124 R HA 0.080 4.421 4.340 0.002 0.000 0.234 124 R C 0.878 177.119 176.300 -0.098 0.000 1.127 124 R CA 1.634 57.644 56.100 -0.149 0.000 0.989 124 R CB -0.005 30.114 30.300 -0.300 0.000 0.869 124 R HN 0.528 nan 8.270 nan 0.000 0.459 125 M N -0.605 119.002 119.600 0.010 0.000 2.453 125 M HA 0.083 4.564 4.480 0.002 0.000 0.239 125 M C -0.273 176.071 176.300 0.074 0.000 1.151 125 M CA -0.328 54.975 55.300 0.005 0.000 0.989 125 M CB -0.592 32.027 32.600 0.031 0.000 1.548 125 M HN 0.186 nan 8.290 nan 0.000 0.479 126 W N 1.958 123.281 121.300 0.037 0.000 2.181 126 W HA 0.029 4.691 4.660 0.002 0.000 0.335 126 W C 1.024 177.582 176.519 0.065 0.000 1.310 126 W CA 0.567 57.980 57.345 0.114 0.000 1.226 126 W CB 0.851 30.497 29.460 0.309 0.000 1.155 126 W HN 0.315 nan 8.180 nan 0.000 0.565 127 R N 2.809 122.895 120.500 -0.690 0.000 2.215 127 R HA 0.104 4.444 4.340 0.002 0.000 0.190 127 R C 0.485 176.636 176.300 -0.250 0.000 0.968 127 R CA 0.162 56.015 56.100 -0.412 0.000 1.122 127 R CB 0.170 30.172 30.300 -0.496 0.000 1.151 127 R HN 0.316 nan 8.270 nan 0.000 0.582 128 K N 1.038 121.086 120.400 -0.587 0.000 2.155 128 K HA 0.110 4.431 4.320 0.002 0.000 0.237 128 K C 0.322 177.094 176.600 0.287 0.000 1.040 128 K CA 0.225 56.458 56.287 -0.090 0.000 0.912 128 K CB 0.660 33.075 32.500 -0.142 0.000 1.137 128 K HN 0.201 nan 8.250 nan 0.000 0.498 129 T N -0.867 113.828 114.554 0.234 0.000 2.681 129 T HA 0.122 4.473 4.350 0.002 0.000 0.333 129 T C 0.730 175.571 174.700 0.235 0.000 1.049 129 T CA -0.303 61.918 62.100 0.201 0.000 1.002 129 T CB 0.410 69.314 68.868 0.060 0.000 1.161 129 T HN 0.375 nan 8.240 nan 0.000 0.519 130 R N 0.591 121.097 120.500 0.008 0.000 2.700 130 R HA 0.273 4.614 4.340 0.002 0.000 0.399 130 R C 0.420 176.443 176.300 -0.461 0.000 1.115 130 R CA -0.267 55.727 56.100 -0.176 0.000 1.058 130 R CB -0.084 30.085 30.300 -0.218 0.000 1.389 130 R HN 0.855 nan 8.270 nan 0.000 0.582 131 S N 0.044 115.344 115.700 -0.667 0.000 2.617 131 S HA 0.305 4.776 4.470 0.002 0.000 0.269 131 S C 0.701 174.831 174.600 -0.784 0.000 1.292 131 S CA -0.442 56.832 58.200 -1.542 0.000 1.010 131 S CB 1.419 64.031 63.200 -0.979 0.000 0.944 131 S HN 0.256 nan 8.310 nan 0.000 0.536 132 T N 0.335 114.477 114.554 -0.687 0.000 2.899 132 T HA 0.468 4.819 4.350 0.002 0.000 0.284 132 T C -0.559 174.095 174.700 -0.077 0.000 1.004 132 T CA -0.961 61.024 62.100 -0.191 0.000 1.043 132 T CB 0.183 69.056 68.868 0.009 0.000 1.013 132 T HN 0.671 nan 8.240 nan 0.000 0.518 133 N N 0.644 119.325 118.700 -0.032 0.000 2.346 133 N HA 0.500 5.241 4.740 0.002 0.000 0.289 133 N C -0.573 174.937 175.510 -0.000 0.000 1.027 133 N CA -0.558 52.491 53.050 -0.000 0.000 0.864 133 N CB 2.056 40.516 38.487 -0.044 0.000 1.370 133 N HN 0.999 nan 8.380 nan 0.000 0.481 134 A N 0.450 123.283 122.820 0.022 0.000 2.511 134 A HA 0.478 4.799 4.320 0.002 0.000 0.242 134 A C 1.330 178.915 177.584 0.001 0.000 1.069 134 A CA 0.939 52.987 52.037 0.018 0.000 0.763 134 A CB -0.386 18.632 19.000 0.030 0.000 1.001 134 A HN 1.019 nan 8.150 nan 0.000 0.498 135 G N 0.338 109.138 108.800 0.000 0.000 2.157 135 G HA2 -0.030 3.931 3.960 0.002 0.000 0.248 135 G HA3 -0.030 3.931 3.960 0.002 0.000 0.248 135 G C 0.377 175.266 174.900 -0.018 0.000 0.979 135 G CA 0.966 46.062 45.100 -0.007 0.000 0.650 135 G HN 2.083 nan 8.290 nan 0.000 0.529 136 T N -1.685 112.856 114.554 -0.023 0.000 2.885 136 T HA 0.572 4.923 4.350 0.002 0.000 0.322 136 T C 1.214 175.899 174.700 -0.025 0.000 1.387 136 T CA 1.117 63.198 62.100 -0.032 0.000 1.041 136 T CB 1.081 69.912 68.868 -0.062 0.000 1.287 136 T HN 0.902 nan 8.240 nan 0.000 0.491 137 T N -0.402 114.141 114.554 -0.019 0.000 3.081 137 T HA 0.199 4.550 4.350 0.002 0.000 0.250 137 T C 0.998 175.691 174.700 -0.011 0.000 1.100 137 T CA -0.034 62.059 62.100 -0.011 0.000 1.038 137 T CB -0.750 68.118 68.868 -0.002 0.000 0.962 137 T HN 0.570 nan 8.240 nan 0.000 0.516 138 c N 3.156 121.744 118.600 -0.020 0.000 2.648 138 c HA 0.410 4.981 4.570 0.002 0.000 0.419 138 c C 0.606 174.694 174.090 -0.003 0.000 1.352 138 c CA -1.065 55.261 56.329 -0.005 0.000 1.816 138 c CB -1.206 41.275 42.510 -0.048 0.000 2.598 138 c HN 0.491 nan 8.230 nan 0.000 0.598 139 I N 3.279 123.891 120.570 0.071 0.000 2.460 139 I HA 0.653 4.824 4.170 0.002 0.000 0.298 139 I C 0.648 176.890 176.117 0.209 0.000 0.989 139 I CA 0.684 62.019 61.300 0.059 0.000 1.173 139 I CB 0.650 38.614 38.000 -0.060 0.000 1.338 139 I HN 0.994 nan 8.210 nan 0.000 0.456 140 G N 4.116 112.987 108.800 0.119 0.000 2.784 140 G HA2 -0.060 3.901 3.960 0.002 0.000 0.686 140 G HA3 -0.060 3.901 3.960 0.002 0.000 0.686 140 G C -0.681 174.354 174.900 0.225 0.000 1.156 140 G CA -0.955 44.260 45.100 0.192 0.000 0.757 140 G HN 0.634 nan 8.290 nan 0.000 0.642 141 T N 1.215 115.875 114.554 0.176 0.000 2.940 141 T HA 0.582 4.933 4.350 0.002 0.000 0.288 141 T C -0.443 174.323 174.700 0.110 0.000 1.033 141 T CA -0.359 61.841 62.100 0.166 0.000 1.033 141 T CB 1.807 70.689 68.868 0.023 0.000 1.079 141 T HN 0.712 nan 8.240 nan 0.000 0.496 142 D N 1.708 122.167 120.400 0.098 0.000 2.313 142 D HA 0.273 4.914 4.640 0.002 0.000 0.239 142 D C -1.627 174.805 176.300 0.221 0.000 1.142 142 D CA -2.398 51.705 54.000 0.171 0.000 0.847 142 D CB 1.583 42.477 40.800 0.158 0.000 1.082 142 D HN 0.022 nan 8.370 nan 0.000 0.480 143 P HA -0.115 nan 4.420 nan 0.000 0.217 143 P C 0.613 178.223 177.300 0.516 0.000 1.148 143 P CA 0.890 64.124 63.100 0.224 0.000 0.828 143 P CB 0.284 32.003 31.700 0.031 0.000 0.783 144 N N -1.007 118.035 118.700 0.570 0.000 2.276 144 N HA 0.032 4.773 4.740 0.002 0.000 0.212 144 N C 0.625 176.368 175.510 0.389 0.000 1.127 144 N CA 0.101 53.480 53.050 0.548 0.000 0.834 144 N CB -0.169 38.568 38.487 0.417 0.000 1.014 144 N HN -0.162 nan 8.380 nan 0.000 0.491 145 R N -0.745 119.957 120.500 0.336 0.000 2.565 145 R HA 0.241 4.582 4.340 0.002 0.000 0.347 145 R C 0.348 176.830 176.300 0.303 0.000 1.010 145 R CA -0.068 56.168 56.100 0.226 0.000 1.126 145 R CB -0.341 30.007 30.300 0.079 0.000 1.331 145 R HN 0.256 nan 8.270 nan 0.000 0.552 146 N N 0.004 118.923 118.700 0.365 0.000 2.184 146 N HA 0.109 4.850 4.740 0.002 0.000 0.206 146 N C -0.611 174.886 175.510 -0.021 0.000 1.151 146 N CA -0.043 53.138 53.050 0.219 0.000 0.878 146 N CB 0.489 38.974 38.487 -0.003 0.000 1.014 146 N HN -0.116 nan 8.380 nan 0.000 0.512 147 F N 0.902 120.898 119.950 0.076 0.000 2.378 147 F HA 0.192 4.720 4.527 0.001 0.000 0.325 147 F C 1.085 176.877 175.800 -0.014 0.000 1.097 147 F CA -0.783 57.133 58.000 -0.141 0.000 1.079 147 F CB 0.631 39.518 39.000 -0.188 0.000 1.240 147 F HN -0.147 nan 8.300 nan 0.000 0.519 148 D N 1.841 122.247 120.400 0.010 0.000 2.801 148 D HA 0.334 4.975 4.640 0.002 0.000 0.232 148 D C -0.868 175.635 176.300 0.337 0.000 1.128 148 D CA 0.199 54.283 54.000 0.140 0.000 1.003 148 D CB -0.457 40.397 40.800 0.089 0.000 1.110 148 D HN 0.509 nan 8.370 nan 0.000 0.477 149 A N 0.363 123.348 122.820 0.275 0.000 2.545 149 A HA 0.584 4.905 4.320 0.002 0.000 0.300 149 A C 1.058 178.438 177.584 -0.339 0.000 1.252 149 A CA -0.294 51.765 52.037 0.037 0.000 0.753 149 A CB 0.684 19.857 19.000 0.288 0.000 1.144 149 A HN 0.325 nan 8.150 nan 0.000 0.457 150 G N 1.126 109.591 108.800 -0.558 0.000 2.341 150 G HA2 -0.287 3.674 3.960 0.002 0.000 0.292 150 G HA3 -0.287 3.674 3.960 0.002 0.000 0.292 150 G C 0.280 175.143 174.900 -0.061 0.000 1.021 150 G CA 0.647 45.508 45.100 -0.398 0.000 0.905 150 G HN 1.608 nan 8.290 nan 0.000 0.508 151 W N -1.085 120.148 121.300 -0.112 0.000 2.435 151 W HA 0.253 4.914 4.660 0.001 0.000 0.337 151 W C 1.321 177.819 176.519 -0.035 0.000 1.300 151 W CA 0.721 58.037 57.345 -0.048 0.000 1.298 151 W CB -0.152 29.280 29.460 -0.047 0.000 1.217 151 W HN 0.947 nan 8.180 nan 0.000 0.565 152 c N 4.976 123.079 118.600 -0.827 0.000 4.331 152 c HA -0.306 4.265 4.570 0.002 0.000 0.293 152 c C 2.039 175.886 174.090 -0.406 0.000 1.436 152 c CA 1.982 57.800 56.329 -0.851 0.000 1.993 152 c CB -2.528 39.043 42.510 -1.564 0.000 1.266 152 c HN 0.936 nan 8.230 nan 0.000 0.795 153 T N -4.387 110.038 114.554 -0.215 0.000 3.051 153 T HA 0.336 4.687 4.350 0.002 0.000 0.255 153 T C 0.558 175.219 174.700 -0.064 0.000 1.085 153 T CA 1.252 63.291 62.100 -0.102 0.000 1.109 153 T CB 0.508 69.357 68.868 -0.032 0.000 0.921 153 T HN 0.883 nan 8.240 nan 0.000 0.488 154 T N -1.056 113.459 114.554 -0.065 0.000 2.886 154 T HA 0.477 4.828 4.350 0.002 0.000 0.330 154 T C 0.531 175.200 174.700 -0.052 0.000 1.488 154 T CA 0.395 62.471 62.100 -0.040 0.000 1.054 154 T CB 0.906 69.773 68.868 -0.001 0.000 1.348 154 T HN 0.864 nan 8.240 nan 0.000 0.489 155 G N 1.282 110.046 108.800 -0.061 0.000 2.166 155 G HA2 0.130 4.091 3.960 0.002 0.000 0.260 155 G HA3 0.130 4.091 3.960 0.002 0.000 0.260 155 G C 0.218 175.049 174.900 -0.114 0.000 0.986 155 G CA 0.439 45.481 45.100 -0.096 0.000 0.683 155 G HN 1.470 nan 8.290 nan 0.000 0.527 156 A N -1.064 121.687 122.820 -0.115 0.000 2.435 156 A HA 0.897 5.218 4.320 0.002 0.000 0.304 156 A C -0.023 177.493 177.584 -0.114 0.000 1.064 156 A CA 0.605 52.566 52.037 -0.126 0.000 0.727 156 A CB 1.747 20.632 19.000 -0.191 0.000 1.284 156 A HN 1.469 nan 8.150 nan 0.000 0.415 157 S N -0.344 115.321 115.700 -0.058 0.000 2.617 157 S HA 0.539 5.010 4.470 0.002 0.000 0.283 157 S C 1.040 175.687 174.600 0.079 0.000 1.189 157 S CA 0.326 58.525 58.200 -0.002 0.000 1.036 157 S CB 0.871 64.087 63.200 0.026 0.000 1.014 157 S HN 1.318 nan 8.310 nan 0.000 0.522 158 T N -0.108 114.491 114.554 0.076 0.000 3.105 158 T HA 0.221 4.572 4.350 0.002 0.000 0.253 158 T C -0.064 174.736 174.700 0.167 0.000 1.047 158 T CA -0.362 61.839 62.100 0.167 0.000 0.944 158 T CB -0.154 68.745 68.868 0.052 0.000 1.016 158 T HN 0.470 nan 8.240 nan 0.000 0.544 159 D N 2.190 122.631 120.400 0.068 0.000 2.280 159 D HA 0.317 4.958 4.640 0.002 0.000 0.243 159 D C -1.836 174.242 176.300 -0.369 0.000 1.129 159 D CA -2.617 51.317 54.000 -0.110 0.000 0.848 159 D CB 2.115 42.873 40.800 -0.070 0.000 1.107 159 D HN -0.061 nan 8.370 nan 0.000 0.471 160 P HA -0.055 nan 4.420 nan 0.000 0.221 160 P C 1.043 178.085 177.300 -0.431 0.000 1.145 160 P CA 0.692 63.093 63.100 -1.165 0.000 0.795 160 P CB 0.240 31.468 31.700 -0.787 0.000 0.775 161 c N -1.604 116.850 118.600 -0.243 0.000 2.500 161 c HA 0.082 4.653 4.570 0.002 0.000 0.273 161 c C 1.000 175.046 174.090 -0.074 0.000 1.428 161 c CA -0.068 56.196 56.329 -0.108 0.000 1.766 161 c CB -1.382 41.083 42.510 -0.075 0.000 1.817 161 c HN 0.223 nan 8.230 nan 0.000 0.543 162 D N 0.929 121.286 120.400 -0.071 0.000 2.329 162 D HA 0.075 4.716 4.640 0.002 0.000 0.246 162 D C 1.038 177.314 176.300 -0.040 0.000 1.111 162 D CA -0.052 53.923 54.000 -0.041 0.000 0.941 162 D CB 0.525 41.314 40.800 -0.018 0.000 1.169 162 D HN 0.236 nan 8.370 nan 0.000 0.441 163 E N -0.166 119.984 120.200 -0.083 0.000 2.274 163 E HA -0.080 4.270 4.350 0.002 0.000 0.194 163 E C 1.119 177.666 176.600 -0.089 0.000 0.996 163 E CA 0.840 57.156 56.400 -0.140 0.000 0.840 163 E CB 0.064 29.666 29.700 -0.164 0.000 0.772 163 E HN 0.493 nan 8.360 nan 0.000 0.491 164 T N -1.977 112.553 114.554 -0.039 0.000 3.248 164 T HA 0.047 4.398 4.350 0.002 0.000 0.271 164 T C 0.238 174.967 174.700 0.048 0.000 1.005 164 T CA -0.694 61.400 62.100 -0.009 0.000 0.902 164 T CB -0.716 68.115 68.868 -0.061 0.000 1.102 164 T HN -0.069 nan 8.240 nan 0.000 0.548 165 Y N 2.373 122.644 120.300 -0.048 0.000 2.805 165 Y HA 0.172 4.723 4.550 0.002 0.000 0.331 165 Y C 1.548 177.457 175.900 0.015 0.000 1.241 165 Y CA -1.452 56.632 58.100 -0.027 0.000 1.546 165 Y CB 0.191 38.641 38.460 -0.017 0.000 1.248 165 Y HN 0.559 nan 8.280 nan 0.000 0.559 166 c N 4.397 122.739 118.600 -0.429 0.000 2.618 166 c HA 0.651 5.222 4.570 0.002 0.000 0.264 166 c C 1.088 174.994 174.090 -0.306 0.000 1.334 166 c CA 0.076 56.206 56.329 -0.332 0.000 1.731 166 c CB -1.575 40.646 42.510 -0.482 0.000 1.852 166 c HN 1.441 nan 8.230 nan 0.000 0.566 167 G N 0.921 109.020 108.800 -1.168 0.000 2.710 167 G HA2 -0.012 3.949 3.960 0.002 0.000 0.668 167 G HA3 -0.012 3.949 3.960 0.002 0.000 0.668 167 G C 0.499 175.329 174.900 -0.117 0.000 1.320 167 G CA 0.322 45.008 45.100 -0.691 0.000 0.860 167 G HN 1.188 nan 8.290 nan 0.000 0.538 168 S N -0.650 115.086 115.700 0.060 0.000 2.436 168 S HA 0.567 5.038 4.470 0.002 0.000 0.228 168 S C 1.153 175.797 174.600 0.074 0.000 1.014 168 S CA 1.883 60.176 58.200 0.156 0.000 0.950 168 S CB 0.112 63.376 63.200 0.106 0.000 0.784 168 S HN 2.499 nan 8.310 nan 0.000 0.504 169 A N 0.147 122.864 122.820 -0.171 0.000 2.601 169 A HA 0.781 5.102 4.320 0.002 0.000 0.291 169 A C -0.490 176.484 177.584 -1.016 0.000 1.075 169 A CA -0.564 51.020 52.037 -0.756 0.000 0.671 169 A CB 0.267 18.980 19.000 -0.479 0.000 1.277 169 A HN 1.003 nan 8.150 nan 0.000 0.417 170 A N 0.338 122.123 122.820 -1.726 0.000 2.565 170 A HA 0.458 4.779 4.320 0.002 0.000 0.237 170 A C 0.678 177.876 177.584 -0.643 0.000 1.053 170 A CA 1.250 52.571 52.037 -1.194 0.000 0.755 170 A CB -0.737 17.677 19.000 -0.978 0.000 0.980 170 A HN 1.407 nan 8.150 nan 0.000 0.506 171 E N 0.644 120.520 120.200 -0.540 0.000 2.791 171 E HA -0.254 4.097 4.350 0.002 0.000 0.271 171 E C 1.229 177.633 176.600 -0.327 0.000 1.044 171 E CA 0.719 56.837 56.400 -0.470 0.000 0.814 171 E CB -1.902 27.531 29.700 -0.444 0.000 1.400 171 E HN 1.046 nan 8.360 nan 0.000 0.423 172 S N -0.609 114.919 115.700 -0.287 0.000 2.423 172 S HA -0.105 4.366 4.470 0.002 0.000 0.231 172 S C 0.796 175.323 174.600 -0.123 0.000 1.014 172 S CA 0.565 58.657 58.200 -0.179 0.000 0.965 172 S CB 0.231 63.350 63.200 -0.136 0.000 0.785 172 S HN 0.167 nan 8.310 nan 0.000 0.495 173 E N 1.836 121.945 120.200 -0.152 0.000 2.289 173 E HA 0.272 4.623 4.350 0.002 0.000 0.278 173 E C 0.531 177.062 176.600 -0.116 0.000 1.032 173 E CA -0.183 56.155 56.400 -0.104 0.000 0.854 173 E CB 0.955 30.584 29.700 -0.119 0.000 1.046 173 E HN 0.396 nan 8.360 nan 0.000 0.409 174 K N 2.001 122.375 120.400 -0.043 0.000 2.160 174 K HA -0.224 4.097 4.320 0.002 0.000 0.206 174 K C 1.313 177.859 176.600 -0.089 0.000 1.047 174 K CA 1.501 57.755 56.287 -0.054 0.000 0.930 174 K CB 0.162 32.658 32.500 -0.008 0.000 0.720 174 K HN 0.332 nan 8.250 nan 0.000 0.450 175 E N -0.303 119.837 120.200 -0.099 0.000 2.046 175 E HA -0.125 4.226 4.350 0.002 0.000 0.190 175 E C 2.157 178.650 176.600 -0.178 0.000 0.982 175 E CA 1.821 58.145 56.400 -0.127 0.000 0.800 175 E CB -0.314 29.303 29.700 -0.138 0.000 0.756 175 E HN 0.439 nan 8.360 nan 0.000 0.449 176 T N -0.676 113.714 114.554 -0.274 0.000 2.821 176 T HA -0.120 4.231 4.350 0.002 0.000 0.267 176 T C 1.906 176.320 174.700 -0.476 0.000 1.046 176 T CA 1.291 63.100 62.100 -0.485 0.000 1.139 176 T CB -0.138 68.243 68.868 -0.812 0.000 0.871 176 T HN -0.045 nan 8.240 nan 0.000 0.454 177 K N 2.090 122.282 120.400 -0.347 0.000 2.032 177 K HA 0.078 4.399 4.320 0.002 0.000 0.209 177 K C 2.532 179.045 176.600 -0.145 0.000 1.048 177 K CA 1.479 57.613 56.287 -0.255 0.000 0.927 177 K CB -0.992 31.398 32.500 -0.183 0.000 0.712 177 K HN 0.396 nan 8.250 nan 0.000 0.441 178 A N 0.817 123.579 122.820 -0.096 0.000 1.908 178 A HA -0.160 4.161 4.320 0.002 0.000 0.218 178 A C 2.251 179.864 177.584 0.049 0.000 1.181 178 A CA 1.756 53.781 52.037 -0.019 0.000 0.627 178 A CB -0.722 18.262 19.000 -0.026 0.000 0.818 178 A HN 0.449 nan 8.150 nan 0.000 0.445 179 L N -1.038 120.210 121.223 0.041 0.000 2.044 179 L HA -0.037 4.304 4.340 0.002 0.000 0.205 179 L C 2.839 179.798 176.870 0.148 0.000 1.075 179 L CA 1.336 56.271 54.840 0.159 0.000 0.747 179 L CB -0.397 41.810 42.059 0.246 0.000 0.903 179 L HN 0.378 nan 8.230 nan 0.000 0.435 180 A N -0.257 122.563 122.820 -0.000 0.000 1.883 180 A HA -0.270 4.051 4.320 0.002 0.000 0.217 180 A C 1.871 179.513 177.584 0.097 0.000 1.186 180 A CA 2.079 54.054 52.037 -0.104 0.000 0.624 180 A CB -0.783 17.912 19.000 -0.508 0.000 0.822 180 A HN 0.498 nan 8.150 nan 0.000 0.444 181 D N -1.198 119.231 120.400 0.048 0.000 2.104 181 D HA -0.149 4.492 4.640 0.002 0.000 0.194 181 D C 1.612 177.977 176.300 0.107 0.000 0.994 181 D CA 1.378 55.421 54.000 0.071 0.000 0.830 181 D CB -0.430 40.397 40.800 0.044 0.000 0.959 181 D HN 0.476 nan 8.370 nan 0.000 0.452 182 F N 1.241 121.202 119.950 0.018 0.000 2.102 182 F HA -0.163 4.365 4.527 0.002 0.000 0.298 182 F C 2.146 177.941 175.800 -0.008 0.000 1.105 182 F CA 1.094 59.100 58.000 0.009 0.000 1.239 182 F CB -0.103 38.916 39.000 0.032 0.000 0.991 182 F HN -0.134 nan 8.300 nan 0.000 0.474 183 I N 0.520 121.145 120.570 0.090 0.000 2.163 183 I HA -0.285 3.886 4.170 0.002 0.000 0.243 183 I C 2.461 178.557 176.117 -0.034 0.000 1.085 183 I CA 1.517 62.811 61.300 -0.010 0.000 1.347 183 I CB -1.237 36.858 38.000 0.158 0.000 1.044 183 I HN 0.216 nan 8.210 nan 0.000 0.408 184 R N 0.667 121.220 120.500 0.089 0.000 2.193 184 R HA -0.127 4.214 4.340 0.002 0.000 0.229 184 R C 1.508 177.780 176.300 -0.047 0.000 1.110 184 R CA 1.214 57.346 56.100 0.054 0.000 0.988 184 R CB -0.267 30.120 30.300 0.145 0.000 0.871 184 R HN 0.571 nan 8.270 nan 0.000 0.458 185 N N -0.237 118.394 118.700 -0.116 0.000 2.299 185 N HA 0.027 4.768 4.740 0.002 0.000 0.187 185 N C -0.441 174.946 175.510 -0.206 0.000 1.099 185 N CA -0.040 52.925 53.050 -0.142 0.000 0.867 185 N CB 0.406 38.811 38.487 -0.137 0.000 0.974 185 N HN 0.064 nan 8.380 nan 0.000 0.477 186 N N 0.711 119.245 118.700 -0.276 0.000 2.573 186 N HA 0.030 4.770 4.740 0.002 0.000 0.262 186 N C 0.184 175.627 175.510 -0.112 0.000 1.029 186 N CA 0.088 52.992 53.050 -0.243 0.000 0.882 186 N CB 1.700 39.898 38.487 -0.482 0.000 1.204 186 N HN 0.070 nan 8.380 nan 0.000 0.519 187 S N 1.124 116.807 115.700 -0.028 0.000 2.408 187 S HA -0.368 4.103 4.470 0.002 0.000 0.255 187 S C 1.549 176.162 174.600 0.021 0.000 1.360 187 S CA 2.428 60.623 58.200 -0.008 0.000 1.631 187 S CB -1.258 61.937 63.200 -0.008 0.000 2.214 187 S HN 0.652 nan 8.310 nan 0.000 0.732 188 S N 1.069 116.796 115.700 0.045 0.000 2.499 188 S HA 0.444 4.915 4.470 0.002 0.000 0.225 188 S C 0.701 175.377 174.600 0.127 0.000 1.050 188 S CA 0.085 58.338 58.200 0.087 0.000 0.928 188 S CB -0.407 62.868 63.200 0.124 0.000 0.803 188 S HN 0.658 nan 8.310 nan 0.000 0.506 189 I N 2.965 123.624 120.570 0.148 0.000 2.505 189 I HA 0.177 4.348 4.170 0.002 0.000 0.287 189 I C 0.940 177.154 176.117 0.161 0.000 1.104 189 I CA -0.329 61.097 61.300 0.211 0.000 1.387 189 I CB 0.862 39.007 38.000 0.242 0.000 1.404 189 I HN 0.136 nan 8.210 nan 0.000 0.528 190 K N 5.026 125.536 120.400 0.184 0.000 2.370 190 K HA 0.385 4.706 4.320 0.002 0.000 0.194 190 K C 0.225 176.996 176.600 0.284 0.000 1.070 190 K CA 0.236 56.638 56.287 0.193 0.000 0.998 190 K CB 0.829 33.436 32.500 0.178 0.000 0.911 190 K HN 0.645 nan 8.250 nan 0.000 0.533 191 A N 0.551 123.550 122.820 0.300 0.000 2.498 191 A HA 0.622 4.943 4.320 0.002 0.000 0.298 191 A C -1.955 175.874 177.584 0.410 0.000 1.075 191 A CA -0.613 51.642 52.037 0.364 0.000 0.714 191 A CB 1.261 20.471 19.000 0.350 0.000 1.299 191 A HN 0.148 nan 8.150 nan 0.000 0.407 192 Y N 1.539 122.008 120.300 0.282 0.000 2.338 192 Y HA 0.690 5.241 4.550 0.002 0.000 0.333 192 Y C -1.553 174.549 175.900 0.337 0.000 0.968 192 Y CA -0.847 57.439 58.100 0.310 0.000 1.123 192 Y CB 1.432 40.014 38.460 0.203 0.000 1.165 192 Y HN 0.588 nan 8.280 nan 0.000 0.452 193 L N 6.127 127.197 121.223 -0.255 0.000 2.376 193 L HA 0.577 4.918 4.340 0.002 0.000 0.275 193 L C -0.409 176.271 176.870 -0.316 0.000 0.987 193 L CA -0.850 53.937 54.840 -0.088 0.000 0.828 193 L CB 2.130 44.228 42.059 0.065 0.000 1.249 193 L HN 0.627 nan 8.230 nan 0.000 0.409 194 T N 4.216 118.699 114.554 -0.117 0.000 2.812 194 T HA 0.607 4.958 4.350 0.002 0.000 0.282 194 T C -0.570 174.228 174.700 0.163 0.000 0.990 194 T CA -0.458 61.611 62.100 -0.051 0.000 0.960 194 T CB 0.700 69.536 68.868 -0.054 0.000 0.948 194 T HN 0.297 nan 8.240 nan 0.000 0.438 195 I N 6.502 127.127 120.570 0.092 0.000 2.312 195 I HA 0.404 4.575 4.170 0.002 0.000 0.290 195 I C 0.675 176.854 176.117 0.102 0.000 1.008 195 I CA -0.533 60.847 61.300 0.132 0.000 1.226 195 I CB 0.487 38.518 38.000 0.051 0.000 1.371 195 I HN 0.697 nan 8.210 nan 0.000 0.468 196 H N 3.564 122.724 119.070 0.151 0.000 2.824 196 H HA 0.718 5.275 4.556 0.002 0.000 0.345 196 H C -0.209 175.264 175.328 0.242 0.000 1.252 196 H CA -0.614 55.555 56.048 0.202 0.000 1.246 196 H CB 2.586 32.457 29.762 0.182 0.000 1.908 196 H HN 0.621 nan 8.280 nan 0.000 0.601 197 S N -0.147 115.824 115.700 0.451 0.000 2.607 197 S HA 0.491 4.961 4.470 0.002 0.000 0.273 197 S C -1.364 173.501 174.600 0.442 0.000 1.148 197 S CA -0.892 57.551 58.200 0.405 0.000 0.833 197 S CB 1.747 65.214 63.200 0.444 0.000 1.130 197 S HN 0.624 nan 8.310 nan 0.000 0.470 198 Y N -1.423 118.968 120.300 0.153 0.000 2.675 198 Y HA 0.933 5.484 4.550 0.002 0.000 0.328 198 Y C 0.905 176.771 175.900 -0.057 0.000 1.092 198 Y CA -0.844 57.269 58.100 0.021 0.000 1.190 198 Y CB 1.115 39.523 38.460 -0.086 0.000 1.350 198 Y HN 0.758 nan 8.280 nan 0.000 0.525 199 S N -1.955 113.748 115.700 0.005 0.000 4.424 199 S HA -0.116 4.355 4.470 0.002 0.000 0.062 199 S C -0.581 173.866 174.600 -0.255 0.000 0.840 199 S CA 0.131 58.250 58.200 -0.135 0.000 1.089 199 S CB -0.901 62.145 63.200 -0.258 0.000 0.540 199 S HN 0.797 nan 8.310 nan 0.000 0.778 200 Q N 0.292 119.836 119.800 -0.427 0.000 2.456 200 Q HA -0.129 4.212 4.340 0.002 0.000 0.325 200 Q C -0.717 174.704 176.000 -0.965 0.000 1.453 200 Q CA 1.144 56.236 55.803 -1.185 0.000 0.848 200 Q CB -1.218 26.989 28.738 -0.884 0.000 1.123 200 Q HN 0.630 nan 8.270 nan 0.000 0.374 201 M N 0.680 119.985 119.600 -0.492 0.000 2.575 201 M HA 0.628 5.109 4.480 0.002 0.000 0.284 201 M C -0.714 175.582 176.300 -0.007 0.000 1.253 201 M CA -0.804 54.417 55.300 -0.131 0.000 0.861 201 M CB 2.192 34.688 32.600 -0.173 0.000 1.733 201 M HN 0.153 nan 8.290 nan 0.000 0.462 202 I N 3.327 123.859 120.570 -0.063 0.000 2.410 202 I HA 0.414 4.585 4.170 0.002 0.000 0.286 202 I C -1.194 174.853 176.117 -0.116 0.000 1.009 202 I CA -0.822 60.289 61.300 -0.316 0.000 1.111 202 I CB 1.408 39.065 38.000 -0.571 0.000 1.262 202 I HN 0.329 nan 8.210 nan 0.000 0.443 203 L N 6.920 128.086 121.223 -0.095 0.000 2.334 203 L HA 0.564 4.905 4.340 0.002 0.000 0.273 203 L C -0.428 176.496 176.870 0.090 0.000 1.013 203 L CA -0.825 53.947 54.840 -0.113 0.000 0.816 203 L CB 1.148 43.097 42.059 -0.183 0.000 1.278 203 L HN 0.503 nan 8.230 nan 0.000 0.431 204 Y N -0.141 120.180 120.300 0.036 0.000 2.662 204 Y HA 0.816 5.367 4.550 0.001 0.000 0.335 204 Y C -2.754 172.995 175.900 -0.251 0.000 1.066 204 Y CA -3.392 54.637 58.100 -0.120 0.000 1.116 204 Y CB -0.052 38.316 38.460 -0.153 0.000 1.308 204 Y HN 0.353 nan 8.280 nan 0.000 0.502 205 P HA 0.099 nan 4.420 nan 0.000 0.270 205 P C -1.362 175.784 177.300 -0.258 0.000 1.227 205 P CA 0.402 63.184 63.100 -0.529 0.000 0.788 205 P CB 0.354 31.265 31.700 -1.316 0.000 0.926 206 Y N -0.920 119.235 120.300 -0.242 0.000 2.602 206 Y HA 0.372 4.923 4.550 0.002 0.000 0.330 206 Y C 1.542 177.262 175.900 -0.300 0.000 1.114 206 Y CA 0.041 57.944 58.100 -0.328 0.000 1.182 206 Y CB 1.687 39.831 38.460 -0.527 0.000 1.305 206 Y HN 0.216 nan 8.280 nan 0.000 0.502 207 S N -1.051 114.600 115.700 -0.081 0.000 2.593 207 S HA -0.048 4.423 4.470 0.002 0.000 0.235 207 S C 0.953 175.511 174.600 -0.069 0.000 1.059 207 S CA -0.220 57.924 58.200 -0.094 0.000 0.953 207 S CB 0.067 63.257 63.200 -0.017 0.000 0.897 207 S HN 0.748 nan 8.310 nan 0.000 0.507 208 Y N 1.871 122.172 120.300 0.000 0.000 2.546 208 Y HA 0.541 5.092 4.550 0.001 0.000 0.287 208 Y C 0.206 176.034 175.900 -0.120 0.000 1.158 208 Y CA -0.059 58.023 58.100 -0.029 0.000 1.307 208 Y CB -0.100 38.398 38.460 0.063 0.000 1.036 208 Y HN 0.088 nan 8.280 nan 0.000 0.532 209 D N -1.927 118.258 120.400 -0.359 0.000 2.713 209 D HA 0.163 4.804 4.640 0.002 0.000 0.306 209 D C -1.122 174.893 176.300 -0.476 0.000 1.299 209 D CA -1.019 52.762 54.000 -0.365 0.000 0.823 209 D CB 0.111 40.768 40.800 -0.238 0.000 1.353 209 D HN -0.103 nan 8.370 nan 0.000 0.447 210 Y N 0.011 120.248 120.300 -0.105 0.000 2.485 210 Y HA 0.212 4.762 4.550 0.001 0.000 0.260 210 Y C 0.726 176.580 175.900 -0.076 0.000 1.173 210 Y CA -0.376 57.681 58.100 -0.071 0.000 1.252 210 Y CB 0.233 38.669 38.460 -0.041 0.000 1.123 210 Y HN 0.070 nan 8.280 nan 0.000 0.524 211 K N 0.637 121.006 120.400 -0.052 0.000 2.219 211 K HA 0.422 4.743 4.320 0.002 0.000 0.258 211 K C -0.625 175.981 176.600 0.010 0.000 1.008 211 K CA -0.244 55.997 56.287 -0.077 0.000 0.928 211 K CB 0.955 33.321 32.500 -0.224 0.000 0.983 211 K HN 0.084 nan 8.250 nan 0.000 0.484 212 L N 0.920 122.196 121.223 0.088 0.000 2.304 212 L HA 0.507 4.848 4.340 0.002 0.000 0.268 212 L C -2.066 174.934 176.870 0.217 0.000 1.010 212 L CA -2.860 52.087 54.840 0.178 0.000 0.813 212 L CB 1.442 43.581 42.059 0.132 0.000 1.315 212 L HN 0.659 nan 8.230 nan 0.000 0.445 213 P HA 0.061 nan 4.420 nan 0.000 0.270 213 P C -0.312 177.053 177.300 0.108 0.000 1.223 213 P CA -0.160 62.954 63.100 0.022 0.000 0.785 213 P CB 0.806 32.265 31.700 -0.402 0.000 0.923 214 E N 0.454 120.771 120.200 0.195 0.000 2.153 214 E HA -0.177 4.174 4.350 0.002 0.000 0.194 214 E C 0.802 177.436 176.600 0.057 0.000 0.988 214 E CA 1.402 57.871 56.400 0.114 0.000 0.811 214 E CB -0.669 29.093 29.700 0.103 0.000 0.746 214 E HN 0.646 nan 8.360 nan 0.000 0.466 215 N N 0.096 118.823 118.700 0.045 0.000 3.025 215 N HA 0.092 4.833 4.740 0.002 0.000 0.315 215 N C 0.498 175.961 175.510 -0.078 0.000 1.511 215 N CA -0.179 52.861 53.050 -0.016 0.000 1.097 215 N CB 0.428 38.888 38.487 -0.045 0.000 1.395 215 N HN -0.059 nan 8.380 nan 0.000 0.511 216 N N 1.856 120.519 118.700 -0.061 0.000 2.062 216 N HA -0.174 4.567 4.740 0.002 0.000 0.191 216 N C 1.933 177.367 175.510 -0.126 0.000 1.042 216 N CA 1.788 54.774 53.050 -0.106 0.000 0.845 216 N CB -0.155 38.330 38.487 -0.004 0.000 1.024 216 N HN 0.480 nan 8.380 nan 0.000 0.424 217 A N 0.495 123.287 122.820 -0.046 0.000 1.917 217 A HA -0.253 4.068 4.320 0.002 0.000 0.219 217 A C 2.152 179.703 177.584 -0.055 0.000 1.182 217 A CA 2.017 54.037 52.037 -0.028 0.000 0.633 217 A CB -1.015 17.989 19.000 0.008 0.000 0.819 217 A HN 0.677 nan 8.150 nan 0.000 0.448 218 E N -0.214 119.959 120.200 -0.045 0.000 2.072 218 E HA -0.148 4.203 4.350 0.002 0.000 0.191 218 E C 1.929 178.481 176.600 -0.080 0.000 0.985 218 E CA 1.142 57.534 56.400 -0.014 0.000 0.801 218 E CB -0.206 29.536 29.700 0.070 0.000 0.750 218 E HN 0.644 nan 8.360 nan 0.000 0.452 219 L N 1.073 122.188 121.223 -0.180 0.000 2.156 219 L HA -0.122 4.219 4.340 0.002 0.000 0.208 219 L C 2.687 179.347 176.870 -0.349 0.000 1.095 219 L CA 0.723 55.407 54.840 -0.260 0.000 0.770 219 L CB -0.678 41.007 42.059 -0.623 0.000 0.914 219 L HN 0.300 nan 8.230 nan 0.000 0.439 220 N N 0.717 119.189 118.700 -0.381 0.000 2.084 220 N HA -0.192 4.549 4.740 0.002 0.000 0.190 220 N C 1.541 176.944 175.510 -0.179 0.000 1.030 220 N CA 1.375 54.333 53.050 -0.153 0.000 0.849 220 N CB 0.009 38.508 38.487 0.020 0.000 1.012 220 N HN 0.310 nan 8.380 nan 0.000 0.423 221 N N 1.227 119.843 118.700 -0.139 0.000 2.120 221 N HA -0.139 4.601 4.740 0.002 0.000 0.188 221 N C 1.721 177.104 175.510 -0.213 0.000 1.024 221 N CA 0.498 53.465 53.050 -0.138 0.000 0.852 221 N CB -0.618 37.825 38.487 -0.074 0.000 1.003 221 N HN 0.233 nan 8.380 nan 0.000 0.424 222 L N 1.026 122.120 121.223 -0.215 0.000 2.027 222 L HA 0.008 4.349 4.340 0.002 0.000 0.206 222 L C 2.086 178.772 176.870 -0.307 0.000 1.074 222 L CA 1.509 56.214 54.840 -0.225 0.000 0.745 222 L CB -1.102 40.866 42.059 -0.152 0.000 0.898 222 L HN 0.135 nan 8.230 nan 0.000 0.433 223 A N -0.544 122.058 122.820 -0.364 0.000 1.877 223 A HA -0.297 4.024 4.320 0.002 0.000 0.216 223 A C 2.439 179.555 177.584 -0.779 0.000 1.186 223 A CA 2.065 53.763 52.037 -0.564 0.000 0.620 223 A CB -0.687 18.077 19.000 -0.392 0.000 0.822 223 A HN 0.485 nan 8.150 nan 0.000 0.443 224 K N -0.339 119.454 120.400 -1.011 0.000 2.113 224 K HA -0.149 4.172 4.320 0.002 0.000 0.208 224 K C 1.967 178.314 176.600 -0.421 0.000 1.047 224 K CA 1.532 57.333 56.287 -0.810 0.000 0.928 224 K CB -0.316 31.917 32.500 -0.445 0.000 0.716 224 K HN 0.388 nan 8.250 nan 0.000 0.446 225 A N 0.393 122.952 122.820 -0.434 0.000 1.970 225 A HA 0.110 4.431 4.320 0.002 0.000 0.216 225 A C 2.224 179.311 177.584 -0.829 0.000 1.170 225 A CA 1.209 52.929 52.037 -0.529 0.000 0.645 225 A CB -0.492 18.235 19.000 -0.455 0.000 0.816 225 A HN 0.452 nan 8.150 nan 0.000 0.447 226 A N 0.203 122.592 122.820 -0.719 0.000 1.898 226 A HA -0.009 4.312 4.320 0.002 0.000 0.216 226 A C 2.256 179.616 177.584 -0.373 0.000 1.181 226 A CA 2.021 53.727 52.037 -0.551 0.000 0.620 226 A CB -1.174 17.609 19.000 -0.363 0.000 0.819 226 A HN 1.093 nan 8.150 nan 0.000 0.442 227 V N -1.793 117.935 119.914 -0.311 0.000 2.667 227 V HA -0.139 3.982 4.120 0.002 0.000 0.252 227 V C 2.112 178.122 176.094 -0.140 0.000 1.065 227 V CA 2.298 64.488 62.300 -0.183 0.000 1.083 227 V CB -0.820 31.016 31.823 0.021 0.000 0.692 227 V HN 0.547 nan 8.190 nan 0.000 0.468 228 K N -0.060 120.232 120.400 -0.180 0.000 2.025 228 K HA -0.168 4.153 4.320 0.002 0.000 0.207 228 K C 2.299 178.817 176.600 -0.137 0.000 1.049 228 K CA 1.630 57.837 56.287 -0.133 0.000 0.933 228 K CB -0.110 32.301 32.500 -0.149 0.000 0.714 228 K HN 0.426 nan 8.250 nan 0.000 0.438 229 E N 1.140 121.215 120.200 -0.209 0.000 2.110 229 E HA -0.198 4.153 4.350 0.002 0.000 0.193 229 E C 1.974 178.519 176.600 -0.093 0.000 0.988 229 E CA 0.780 57.103 56.400 -0.128 0.000 0.804 229 E CB -0.264 29.365 29.700 -0.118 0.000 0.745 229 E HN 0.373 nan 8.360 nan 0.000 0.458 230 L N 0.238 121.381 121.223 -0.134 0.000 2.093 230 L HA -0.093 4.248 4.340 0.002 0.000 0.208 230 L C 2.153 178.981 176.870 -0.069 0.000 1.085 230 L CA 1.526 56.288 54.840 -0.131 0.000 0.755 230 L CB -0.233 41.652 42.059 -0.291 0.000 0.904 230 L HN 0.058 nan 8.230 nan 0.000 0.435 231 A N -0.544 122.246 122.820 -0.050 0.000 2.125 231 A HA -0.209 4.112 4.320 0.002 0.000 0.219 231 A C 2.271 179.850 177.584 -0.008 0.000 1.156 231 A CA 1.814 53.855 52.037 0.006 0.000 0.671 231 A CB -1.124 17.886 19.000 0.016 0.000 0.794 231 A HN 0.659 nan 8.150 nan 0.000 0.459 232 T N -2.976 111.555 114.554 -0.038 0.000 3.007 232 T HA -0.023 4.328 4.350 0.002 0.000 0.270 232 T C 1.534 176.176 174.700 -0.096 0.000 1.107 232 T CA 1.288 63.359 62.100 -0.049 0.000 1.118 232 T CB -0.242 68.600 68.868 -0.044 0.000 0.889 232 T HN 0.099 nan 8.240 nan 0.000 0.506 233 L N -0.459 120.674 121.223 -0.151 0.000 2.062 233 L HA 0.313 4.653 4.340 0.002 0.000 0.202 233 L C 1.571 178.145 176.870 -0.493 0.000 1.079 233 L CA 1.457 56.058 54.840 -0.398 0.000 0.755 233 L CB -0.702 41.052 42.059 -0.508 0.000 0.913 233 L HN 0.305 nan 8.230 nan 0.000 0.445 234 Y N -1.542 118.774 120.300 0.026 0.000 2.527 234 Y HA 0.484 5.035 4.550 0.002 0.000 0.247 234 Y C 1.472 177.391 175.900 0.032 0.000 1.138 234 Y CA 0.050 58.168 58.100 0.029 0.000 1.228 234 Y CB 0.295 38.774 38.460 0.032 0.000 1.252 234 Y HN 0.198 nan 8.280 nan 0.000 0.531 235 G N 0.640 109.521 108.800 0.136 0.000 2.132 235 G HA2 -0.273 3.688 3.960 0.002 0.000 0.234 235 G HA3 -0.273 3.688 3.960 0.002 0.000 0.234 235 G C 0.098 175.069 174.900 0.117 0.000 0.989 235 G CA 0.246 45.406 45.100 0.099 0.000 0.676 235 G HN 0.212 nan 8.290 nan 0.000 0.522 236 T N 2.154 116.804 114.554 0.159 0.000 2.853 236 T HA 0.364 4.715 4.350 0.002 0.000 0.298 236 T C 0.493 175.313 174.700 0.200 0.000 0.978 236 T CA 0.274 62.485 62.100 0.184 0.000 1.152 236 T CB 0.992 70.010 68.868 0.250 0.000 0.914 236 T HN 0.192 nan 8.240 nan 0.000 0.539 237 K N 3.796 124.296 120.400 0.166 0.000 2.267 237 K HA 0.245 4.566 4.320 0.002 0.000 0.282 237 K C -0.840 175.877 176.600 0.195 0.000 1.078 237 K CA -0.331 56.046 56.287 0.150 0.000 0.903 237 K CB 0.724 33.265 32.500 0.067 0.000 1.111 237 K HN 0.527 nan 8.250 nan 0.000 0.475 238 Y N 0.682 120.989 120.300 0.012 0.000 2.387 238 Y HA 0.165 4.716 4.550 0.001 0.000 0.330 238 Y C 1.286 177.186 175.900 -0.000 0.000 1.133 238 Y CA -0.437 57.665 58.100 0.004 0.000 1.152 238 Y CB 1.501 39.964 38.460 0.005 0.000 1.215 238 Y HN 0.562 nan 8.280 nan 0.000 0.466 239 T N -0.265 114.318 114.554 0.048 0.000 2.919 239 T HA 0.810 5.161 4.350 0.002 0.000 0.282 239 T C -1.249 173.448 174.700 -0.004 0.000 1.020 239 T CA -0.647 61.410 62.100 -0.071 0.000 0.994 239 T CB 1.828 70.582 68.868 -0.190 0.000 1.180 239 T HN 0.586 nan 8.240 nan 0.000 0.566 240 Y N -2.789 117.475 120.300 -0.060 0.000 2.689 240 Y HA 0.795 5.346 4.550 0.001 0.000 0.333 240 Y C -0.256 175.583 175.900 -0.103 0.000 1.208 240 Y CA -0.772 57.281 58.100 -0.079 0.000 1.055 240 Y CB 0.998 39.443 38.460 -0.024 0.000 1.304 240 Y HN 1.265 nan 8.280 nan 0.000 0.455 241 G N -0.093 108.691 108.800 -0.027 0.000 2.356 241 G HA2 0.368 4.329 3.960 0.002 0.000 0.288 241 G HA3 0.368 4.329 3.960 0.002 0.000 0.288 241 G C -3.573 170.748 174.900 -0.964 0.000 1.302 241 G CA -0.936 43.976 45.100 -0.314 0.000 0.887 241 G HN 0.543 nan 8.290 nan 0.000 0.521 242 P HA 0.251 nan 4.420 nan 0.000 0.275 242 P C 1.182 178.249 177.300 -0.388 0.000 1.228 242 P CA 0.711 63.406 63.100 -0.676 0.000 0.786 242 P CB 1.190 32.738 31.700 -0.253 0.000 0.927 243 G N 2.567 111.173 108.800 -0.324 0.000 2.440 243 G HA2 -0.291 3.670 3.960 0.002 0.000 0.218 243 G HA3 -0.291 3.670 3.960 0.002 0.000 0.218 243 G C 1.614 176.399 174.900 -0.192 0.000 1.154 243 G CA 0.988 45.939 45.100 -0.248 0.000 0.767 243 G HN 0.585 nan 8.290 nan 0.000 0.552 244 A N 0.496 123.223 122.820 -0.156 0.000 1.908 244 A HA -0.036 4.285 4.320 0.002 0.000 0.218 244 A C 2.562 180.149 177.584 0.006 0.000 1.181 244 A CA 2.890 54.846 52.037 -0.135 0.000 0.627 244 A CB -0.763 18.046 19.000 -0.319 0.000 0.818 244 A HN 0.590 nan 8.150 nan 0.000 0.445 245 T N -5.437 109.124 114.554 0.010 0.000 2.990 245 T HA 0.080 4.431 4.350 0.002 0.000 0.250 245 T C 1.456 176.120 174.700 -0.061 0.000 1.041 245 T CA 1.106 63.229 62.100 0.037 0.000 1.010 245 T CB -0.027 68.878 68.868 0.063 0.000 1.003 245 T HN 0.237 nan 8.240 nan 0.000 0.499 246 T N 1.752 116.225 114.554 -0.136 0.000 3.014 246 T HA 0.287 4.638 4.350 0.002 0.000 0.263 246 T C 1.290 175.859 174.700 -0.218 0.000 1.078 246 T CA 0.451 62.442 62.100 -0.181 0.000 1.135 246 T CB 0.052 68.781 68.868 -0.231 0.000 0.895 246 T HN 0.275 nan 8.240 nan 0.000 0.480 247 I N -1.105 119.302 120.570 -0.272 0.000 3.738 247 I HA 0.327 4.498 4.170 0.002 0.000 0.250 247 I C -0.573 175.316 176.117 -0.380 0.000 1.117 247 I CA 0.208 61.235 61.300 -0.455 0.000 1.624 247 I CB 0.153 37.707 38.000 -0.743 0.000 1.637 247 I HN 0.214 nan 8.210 nan 0.000 0.431 248 Y N -0.396 119.867 120.300 -0.062 0.000 2.717 248 Y HA 0.552 5.103 4.550 0.001 0.000 0.345 248 Y C -3.213 172.654 175.900 -0.054 0.000 1.187 248 Y CA -3.263 54.817 58.100 -0.034 0.000 1.128 248 Y CB -0.820 37.621 38.460 -0.031 0.000 1.360 248 Y HN -0.100 nan 8.280 nan 0.000 0.467 249 P HA 0.419 nan 4.420 nan 0.000 0.264 249 P C -0.660 176.702 177.300 0.105 0.000 1.193 249 P CA 0.651 63.772 63.100 0.035 0.000 0.763 249 P CB 0.900 32.597 31.700 -0.005 0.000 0.810 250 A N 2.408 125.278 122.820 0.083 0.000 2.538 250 A HA 0.581 4.902 4.320 0.002 0.000 0.293 250 A C -0.209 177.442 177.584 0.112 0.000 1.065 250 A CA -0.488 51.609 52.037 0.099 0.000 0.936 250 A CB 0.394 19.526 19.000 0.220 0.000 1.481 250 A HN 0.578 nan 8.150 nan 0.000 0.394 251 A N 0.816 123.688 122.820 0.087 0.000 2.313 251 A HA 0.708 5.029 4.320 0.002 0.000 0.261 251 A C 1.497 179.164 177.584 0.139 0.000 1.090 251 A CA 0.583 52.704 52.037 0.140 0.000 0.807 251 A CB 0.039 19.068 19.000 0.049 0.000 1.055 251 A HN 2.771 nan 8.150 nan 0.000 0.492 252 G N -0.297 108.629 108.800 0.211 0.000 2.137 252 G HA2 0.089 4.050 3.960 0.002 0.000 0.237 252 G HA3 0.089 4.050 3.960 0.002 0.000 0.237 252 G C 0.674 175.783 174.900 0.347 0.000 1.002 252 G CA 0.521 45.804 45.100 0.306 0.000 0.702 252 G HN 1.813 nan 8.290 nan 0.000 0.515 253 G N -0.365 108.588 108.800 0.254 0.000 2.448 253 G HA2 0.612 4.573 3.960 0.002 0.000 0.285 253 G HA3 0.612 4.573 3.960 0.002 0.000 0.285 253 G C 1.178 176.051 174.900 -0.045 0.000 1.176 253 G CA 0.813 45.991 45.100 0.131 0.000 0.852 253 G HN 1.237 nan 8.290 nan 0.000 0.530 254 S N 0.045 115.501 115.700 -0.406 0.000 2.428 254 S HA -0.129 4.342 4.470 0.002 0.000 0.230 254 S C 1.654 176.044 174.600 -0.351 0.000 1.014 254 S CA 1.514 59.242 58.200 -0.787 0.000 0.957 254 S CB -0.139 62.482 63.200 -0.966 0.000 0.784 254 S HN 0.662 nan 8.310 nan 0.000 0.499 255 D N 1.970 122.305 120.400 -0.109 0.000 2.117 255 D HA -0.129 4.512 4.640 0.002 0.000 0.198 255 D C 1.216 177.506 176.300 -0.017 0.000 0.982 255 D CA 1.279 55.289 54.000 0.018 0.000 0.828 255 D CB -0.911 39.940 40.800 0.085 0.000 0.967 255 D HN 0.254 nan 8.370 nan 0.000 0.464 256 D N -0.218 120.201 120.400 0.032 0.000 2.117 256 D HA -0.115 4.526 4.640 0.002 0.000 0.197 256 D C 1.696 178.136 176.300 0.234 0.000 0.987 256 D CA 0.727 54.795 54.000 0.114 0.000 0.829 256 D CB -0.635 40.388 40.800 0.371 0.000 0.961 256 D HN 0.382 nan 8.370 nan 0.000 0.460 257 W N 1.876 123.196 121.300 0.032 0.000 2.379 257 W HA -0.098 4.563 4.660 0.002 0.000 0.307 257 W C 2.399 178.882 176.519 -0.061 0.000 1.200 257 W CA 2.302 59.665 57.345 0.029 0.000 1.297 257 W CB -0.396 29.088 29.460 0.040 0.000 1.140 257 W HN -0.042 nan 8.180 nan 0.000 0.507 258 A N -0.453 122.304 122.820 -0.105 0.000 1.883 258 A HA -0.300 4.021 4.320 0.002 0.000 0.217 258 A C 1.907 179.311 177.584 -0.300 0.000 1.186 258 A CA 1.901 53.717 52.037 -0.370 0.000 0.624 258 A CB -1.719 16.965 19.000 -0.527 0.000 0.822 258 A HN 0.590 nan 8.150 nan 0.000 0.444 259 Y N 0.946 121.088 120.300 -0.264 0.000 2.128 259 Y HA -0.220 4.331 4.550 0.001 0.000 0.284 259 Y C 1.623 177.389 175.900 -0.223 0.000 1.154 259 Y CA 2.192 60.145 58.100 -0.244 0.000 1.149 259 Y CB -0.168 38.114 38.460 -0.296 0.000 0.976 259 Y HN 0.336 nan 8.280 nan 0.000 0.505 260 D N -0.459 119.883 120.400 -0.096 0.000 2.348 260 D HA -0.118 4.523 4.640 0.002 0.000 0.216 260 D C 1.787 177.887 176.300 -0.333 0.000 0.970 260 D CA 0.605 54.536 54.000 -0.115 0.000 0.889 260 D CB -0.089 40.764 40.800 0.089 0.000 0.912 260 D HN 0.455 nan 8.370 nan 0.000 0.524 261 Q N -0.669 118.815 119.800 -0.527 0.000 2.378 261 Q HA 0.083 4.424 4.340 0.002 0.000 0.205 261 Q C 1.416 177.186 176.000 -0.383 0.000 0.954 261 Q CA 0.963 56.436 55.803 -0.550 0.000 0.901 261 Q CB 0.627 28.901 28.738 -0.774 0.000 0.981 261 Q HN 0.380 nan 8.270 nan 0.000 0.483 262 G N 0.390 108.944 108.800 -0.411 0.000 2.183 262 G HA2 -0.175 3.786 3.960 0.002 0.000 0.168 262 G HA3 -0.175 3.786 3.960 0.002 0.000 0.168 262 G C 0.071 174.753 174.900 -0.364 0.000 1.008 262 G CA -0.389 44.482 45.100 -0.383 0.000 0.677 262 G HN 0.247 nan 8.290 nan 0.000 0.498 263 I N 1.786 122.155 120.570 -0.336 0.000 2.363 263 I HA 0.179 4.350 4.170 0.002 0.000 0.292 263 I C 1.507 177.452 176.117 -0.287 0.000 1.075 263 I CA -0.538 60.641 61.300 -0.201 0.000 1.333 263 I CB 1.055 39.023 38.000 -0.053 0.000 1.415 263 I HN -0.125 nan 8.210 nan 0.000 0.502 264 K N 5.045 125.224 120.400 -0.367 0.000 2.288 264 K HA -0.020 4.301 4.320 0.002 0.000 0.201 264 K C -0.361 175.883 176.600 -0.593 0.000 1.048 264 K CA 1.010 56.946 56.287 -0.587 0.000 0.956 264 K CB -0.092 31.908 32.500 -0.833 0.000 0.746 264 K HN 0.436 nan 8.250 nan 0.000 0.461 265 Y N -0.194 120.109 120.300 0.005 0.000 2.388 265 Y HA 0.315 4.866 4.550 0.002 0.000 0.328 265 Y C -0.129 175.715 175.900 -0.094 0.000 0.963 265 Y CA -0.825 57.226 58.100 -0.082 0.000 1.240 265 Y CB 1.784 40.299 38.460 0.092 0.000 1.118 265 Y HN -0.279 nan 8.280 nan 0.000 0.484 266 S N 4.710 120.246 115.700 -0.274 0.000 2.776 266 S HA 0.756 5.227 4.470 0.002 0.000 0.284 266 S C -1.651 172.800 174.600 -0.249 0.000 1.160 266 S CA -0.415 57.762 58.200 -0.039 0.000 1.051 266 S CB 0.039 63.303 63.200 0.106 0.000 1.037 266 S HN 0.363 nan 8.310 nan 0.000 0.485 267 F N 1.915 122.027 119.950 0.271 0.000 2.556 267 F HA 0.477 5.005 4.527 0.002 0.000 0.314 267 F C 0.525 176.436 175.800 0.186 0.000 1.106 267 F CA -0.599 57.512 58.000 0.185 0.000 0.911 267 F CB 2.404 41.521 39.000 0.196 0.000 1.190 267 F HN 0.281 nan 8.300 nan 0.000 0.448 268 T N 3.748 118.466 114.554 0.272 0.000 2.749 268 T HA 0.454 4.805 4.350 0.002 0.000 0.287 268 T C -0.777 174.008 174.700 0.142 0.000 0.970 268 T CA -0.244 61.967 62.100 0.186 0.000 0.980 268 T CB 0.039 68.904 68.868 -0.005 0.000 0.924 268 T HN 0.147 nan 8.240 nan 0.000 0.456 269 F N 2.744 122.755 119.950 0.103 0.000 2.404 269 F HA 0.340 4.868 4.527 0.002 0.000 0.345 269 F C 0.996 176.863 175.800 0.111 0.000 1.110 269 F CA -0.790 57.265 58.000 0.092 0.000 1.130 269 F CB 1.068 40.086 39.000 0.031 0.000 1.129 269 F HN 0.343 nan 8.300 nan 0.000 0.500 270 E N 5.389 125.712 120.200 0.205 0.000 2.129 270 E HA 0.349 4.700 4.350 0.002 0.000 0.268 270 E C -0.163 176.528 176.600 0.152 0.000 0.900 270 E CA -0.244 56.241 56.400 0.141 0.000 0.755 270 E CB 1.738 31.419 29.700 -0.032 0.000 1.117 270 E HN 0.545 nan 8.360 nan 0.000 0.410 271 L N 1.462 122.816 121.223 0.218 0.000 2.946 271 L HA 0.434 4.775 4.340 0.002 0.000 0.189 271 L C 1.227 178.182 176.870 0.143 0.000 1.249 271 L CA -0.894 54.091 54.840 0.242 0.000 1.098 271 L CB 0.155 42.346 42.059 0.219 0.000 2.064 271 L HN 0.234 nan 8.230 nan 0.000 0.522 272 R N 0.240 120.841 120.500 0.168 0.000 2.679 272 R HA 0.065 4.406 4.340 0.002 0.000 0.269 272 R C -0.743 175.640 176.300 0.137 0.000 1.076 272 R CA -0.341 55.828 56.100 0.116 0.000 1.160 272 R CB 0.533 30.903 30.300 0.117 0.000 1.054 272 R HN 0.620 nan 8.270 nan 0.000 0.507 273 D N 0.617 121.049 120.400 0.053 0.000 2.482 273 D HA 0.119 4.760 4.640 0.002 0.000 0.223 273 D C 0.273 176.591 176.300 0.029 0.000 1.262 273 D CA -0.265 53.744 54.000 0.015 0.000 1.125 273 D CB 0.217 41.013 40.800 -0.007 0.000 1.196 273 D HN 0.090 nan 8.370 nan 0.000 0.594 274 K N -1.304 119.077 120.400 -0.032 0.000 2.358 274 K HA 0.379 4.700 4.320 0.002 0.000 0.200 274 K C 0.693 177.287 176.600 -0.010 0.000 1.030 274 K CA 0.467 56.764 56.287 0.017 0.000 1.097 274 K CB 1.212 33.690 32.500 -0.037 0.000 0.862 274 K HN 0.739 nan 8.250 nan 0.000 0.534 275 G N 1.368 109.995 108.800 -0.290 0.000 2.367 275 G HA2 -0.238 3.723 3.960 0.002 0.000 0.181 275 G HA3 -0.238 3.723 3.960 0.002 0.000 0.181 275 G C 1.063 175.710 174.900 -0.422 0.000 1.000 275 G CA 0.142 44.963 45.100 -0.465 0.000 0.693 275 G HN 0.223 nan 8.290 nan 0.000 0.480 276 R N 0.271 120.546 120.500 -0.375 0.000 2.096 276 R HA 0.102 4.442 4.340 0.002 0.000 0.235 276 R C 1.742 177.598 176.300 -0.739 0.000 1.127 276 R CA 2.285 58.083 56.100 -0.503 0.000 0.968 276 R CB -0.501 29.492 30.300 -0.511 0.000 0.861 276 R HN 0.578 nan 8.270 nan 0.000 0.440 277 Y N -1.860 118.287 120.300 -0.256 0.000 2.467 277 Y HA 0.354 4.905 4.550 0.002 0.000 0.259 277 Y C 1.501 177.169 175.900 -0.386 0.000 1.084 277 Y CA 0.013 57.967 58.100 -0.244 0.000 1.275 277 Y CB 0.590 38.957 38.460 -0.155 0.000 1.208 277 Y HN 0.296 nan 8.280 nan 0.000 0.511 278 G N 1.401 109.851 108.800 -0.583 0.000 2.583 278 G HA2 -0.398 3.563 3.960 0.002 0.000 0.292 278 G HA3 -0.398 3.563 3.960 0.002 0.000 0.292 278 G C 0.604 175.171 174.900 -0.555 0.000 1.203 278 G CA 0.771 45.135 45.100 -1.228 0.000 0.987 278 G HN 0.176 nan 8.290 nan 0.000 0.554 279 F N 0.578 120.450 119.950 -0.130 0.000 2.269 279 F HA 0.161 4.689 4.527 0.001 0.000 0.301 279 F C 2.261 177.973 175.800 -0.147 0.000 1.082 279 F CA 0.974 58.968 58.000 -0.009 0.000 1.360 279 F CB -0.155 38.847 39.000 0.002 0.000 1.041 279 F HN 0.170 nan 8.300 nan 0.000 0.512 280 I N 1.765 122.322 120.570 -0.021 0.000 3.184 280 I HA 0.087 4.257 4.170 0.002 0.000 0.311 280 I C 0.060 176.151 176.117 -0.045 0.000 1.243 280 I CA -0.695 60.529 61.300 -0.125 0.000 1.393 280 I CB -1.631 36.295 38.000 -0.123 0.000 1.471 280 I HN -0.067 nan 8.210 nan 0.000 0.540 281 L N 6.308 127.543 121.223 0.021 0.000 2.584 281 L HA 0.180 4.521 4.340 0.002 0.000 0.272 281 L C -1.772 175.142 176.870 0.073 0.000 1.195 281 L CA -0.648 54.231 54.840 0.065 0.000 0.920 281 L CB -0.098 42.066 42.059 0.175 0.000 1.173 281 L HN 0.125 nan 8.230 nan 0.000 0.489 282 P HA 0.000 nan 4.420 nan 0.000 0.268 282 P C 0.072 177.381 177.300 0.016 0.000 1.205 282 P CA -0.042 62.983 63.100 -0.124 0.000 0.771 282 P CB 0.534 31.997 31.700 -0.396 0.000 0.858 283 E N 1.117 121.346 120.200 0.048 0.000 2.273 283 E HA -0.169 4.182 4.350 0.002 0.000 0.198 283 E C 1.625 178.165 176.600 -0.100 0.000 1.002 283 E CA 1.683 58.023 56.400 -0.100 0.000 0.828 283 E CB -0.235 29.411 29.700 -0.091 0.000 0.747 283 E HN 0.556 nan 8.360 nan 0.000 0.491 284 S N 0.123 115.776 115.700 -0.079 0.000 2.603 284 S HA -0.072 4.399 4.470 0.002 0.000 0.229 284 S C 1.548 176.097 174.600 -0.085 0.000 0.972 284 S CA 0.463 58.618 58.200 -0.075 0.000 0.935 284 S CB 0.139 63.295 63.200 -0.074 0.000 0.769 284 S HN 0.231 nan 8.310 nan 0.000 0.536 285 Q N -0.207 119.543 119.800 -0.083 0.000 2.247 285 Q HA 0.383 4.724 4.340 0.002 0.000 0.211 285 Q C 1.366 177.324 176.000 -0.070 0.000 0.861 285 Q CA -0.163 55.593 55.803 -0.079 0.000 0.949 285 Q CB 0.043 28.752 28.738 -0.048 0.000 1.115 285 Q HN 0.568 nan 8.270 nan 0.000 0.507 286 I N 1.022 121.544 120.570 -0.079 0.000 2.113 286 I HA -0.369 3.802 4.170 0.002 0.000 0.238 286 I C 2.644 178.631 176.117 -0.217 0.000 1.070 286 I CA 1.646 62.889 61.300 -0.095 0.000 1.332 286 I CB -0.243 37.673 38.000 -0.139 0.000 1.044 286 I HN 0.298 nan 8.210 nan 0.000 0.402 287 Q N 0.999 120.664 119.800 -0.225 0.000 2.077 287 Q HA -0.274 4.067 4.340 0.002 0.000 0.206 287 Q C 2.236 178.023 176.000 -0.354 0.000 0.989 287 Q CA 2.433 57.990 55.803 -0.410 0.000 0.853 287 Q CB -0.174 28.541 28.738 -0.038 0.000 0.907 287 Q HN 0.555 nan 8.270 nan 0.000 0.418 288 A N -0.264 122.444 122.820 -0.187 0.000 1.930 288 A HA -0.133 4.188 4.320 0.002 0.000 0.217 288 A C 2.215 179.771 177.584 -0.046 0.000 1.175 288 A CA 1.735 53.691 52.037 -0.134 0.000 0.627 288 A CB -0.857 17.847 19.000 -0.494 0.000 0.815 288 A HN 0.516 nan 8.150 nan 0.000 0.443 289 T N -0.730 113.770 114.554 -0.090 0.000 2.708 289 T HA -0.195 4.156 4.350 0.002 0.000 0.266 289 T C 1.915 176.589 174.700 -0.043 0.000 1.037 289 T CA 1.692 63.787 62.100 -0.009 0.000 1.146 289 T CB -0.657 68.229 68.868 0.031 0.000 0.865 289 T HN 0.559 nan 8.240 nan 0.000 0.435 290 C N 1.337 120.509 119.300 -0.214 0.000 2.440 290 C HA -0.016 4.445 4.460 0.002 0.000 0.278 290 C C 2.770 177.621 174.990 -0.232 0.000 1.295 290 C CA 0.388 59.236 59.018 -0.283 0.000 1.738 290 C CB -1.008 26.087 27.740 -1.075 0.000 1.987 290 C HN 0.633 nan 8.230 nan 0.000 0.492 291 E N 0.975 121.022 120.200 -0.255 0.000 2.077 291 E HA -0.225 4.126 4.350 0.002 0.000 0.193 291 E C 2.195 178.862 176.600 0.112 0.000 0.989 291 E CA 1.585 58.014 56.400 0.048 0.000 0.800 291 E CB -0.263 29.523 29.700 0.143 0.000 0.746 291 E HN 0.801 nan 8.360 nan 0.000 0.452 292 E N 0.449 120.712 120.200 0.106 0.000 2.107 292 E HA -0.115 4.236 4.350 0.002 0.000 0.191 292 E C 1.834 178.440 176.600 0.011 0.000 0.982 292 E CA 1.365 57.808 56.400 0.072 0.000 0.809 292 E CB -0.286 29.487 29.700 0.121 0.000 0.756 292 E HN -0.002 nan 8.360 nan 0.000 0.459 293 T N 1.217 115.766 114.554 -0.008 0.000 2.833 293 T HA -0.082 4.269 4.350 0.002 0.000 0.269 293 T C 1.804 176.521 174.700 0.029 0.000 1.054 293 T CA 1.274 63.295 62.100 -0.131 0.000 1.135 293 T CB -0.086 68.519 68.868 -0.439 0.000 0.869 293 T HN 0.138 nan 8.240 nan 0.000 0.466 294 M N 0.869 120.639 119.600 0.284 0.000 2.149 294 M HA 0.001 4.482 4.480 0.002 0.000 0.261 294 M C 2.190 178.639 176.300 0.247 0.000 1.064 294 M CA 1.340 56.871 55.300 0.385 0.000 1.102 294 M CB -1.166 31.665 32.600 0.384 0.000 1.369 294 M HN 0.304 nan 8.290 nan 0.000 0.408 295 L N -0.857 120.459 121.223 0.155 0.000 2.141 295 L HA -0.130 4.211 4.340 0.002 0.000 0.209 295 L C 2.688 179.634 176.870 0.127 0.000 1.094 295 L CA 0.968 55.884 54.840 0.128 0.000 0.763 295 L CB -0.963 41.133 42.059 0.062 0.000 0.908 295 L HN 0.244 nan 8.230 nan 0.000 0.437 296 A N 0.433 123.293 122.820 0.066 0.000 1.873 296 A HA -0.142 4.179 4.320 0.002 0.000 0.215 296 A C 2.142 179.818 177.584 0.153 0.000 1.186 296 A CA 1.115 53.192 52.037 0.067 0.000 0.616 296 A CB -0.385 18.645 19.000 0.049 0.000 0.823 296 A HN 0.213 nan 8.150 nan 0.000 0.442 297 I N 0.226 120.857 120.570 0.101 0.000 2.226 297 I HA -0.211 3.960 4.170 0.002 0.000 0.245 297 I C 2.185 178.437 176.117 0.225 0.000 1.100 297 I CA 1.609 62.973 61.300 0.105 0.000 1.374 297 I CB -1.170 36.893 38.000 0.105 0.000 1.057 297 I HN 0.371 nan 8.210 nan 0.000 0.413 298 K N -0.514 120.064 120.400 0.296 0.000 2.103 298 K HA -0.195 4.125 4.320 0.002 0.000 0.204 298 K C 2.233 179.022 176.600 0.316 0.000 1.052 298 K CA 1.087 57.609 56.287 0.392 0.000 0.945 298 K CB -0.316 32.454 32.500 0.450 0.000 0.722 298 K HN 0.220 nan 8.250 nan 0.000 0.443 299 Y N 1.457 121.844 120.300 0.145 0.000 2.145 299 Y HA -0.276 4.275 4.550 0.001 0.000 0.286 299 Y C 2.039 177.997 175.900 0.097 0.000 1.145 299 Y CA 1.202 59.361 58.100 0.097 0.000 1.148 299 Y CB -0.127 38.351 38.460 0.030 0.000 0.981 299 Y HN -0.253 nan 8.280 nan 0.000 0.507 300 V N -0.416 119.682 119.914 0.306 0.000 2.332 300 V HA -0.348 3.773 4.120 0.002 0.000 0.248 300 V C 2.247 178.408 176.094 0.111 0.000 1.055 300 V CA 2.425 64.855 62.300 0.217 0.000 1.038 300 V CB -1.091 30.867 31.823 0.225 0.000 0.651 300 V HN 0.495 nan 8.190 nan 0.000 0.450 301 T N 0.130 114.709 114.554 0.042 0.000 2.708 301 T HA -0.224 4.127 4.350 0.002 0.000 0.266 301 T C 1.847 176.376 174.700 -0.286 0.000 1.037 301 T CA 1.990 63.982 62.100 -0.179 0.000 1.146 301 T CB -0.454 68.165 68.868 -0.416 0.000 0.865 301 T HN 0.538 nan 8.240 nan 0.000 0.435 302 N N 0.158 118.779 118.700 -0.133 0.000 2.166 302 N HA -0.124 4.617 4.740 0.002 0.000 0.186 302 N C 1.608 177.112 175.510 -0.011 0.000 1.019 302 N CA 1.109 54.206 53.050 0.079 0.000 0.856 302 N CB -0.378 38.222 38.487 0.189 0.000 0.993 302 N HN 0.475 nan 8.380 nan 0.000 0.426 303 Y N 0.360 120.558 120.300 -0.171 0.000 2.181 303 Y HA -0.122 4.429 4.550 0.001 0.000 0.288 303 Y C 2.036 177.863 175.900 -0.120 0.000 1.146 303 Y CA 1.392 59.401 58.100 -0.152 0.000 1.164 303 Y CB -0.384 37.979 38.460 -0.162 0.000 0.982 303 Y HN -0.055 nan 8.280 nan 0.000 0.515 304 V N 0.647 120.500 119.914 -0.101 0.000 2.568 304 V HA -0.332 3.789 4.120 0.002 0.000 0.253 304 V C 2.436 178.469 176.094 -0.102 0.000 1.072 304 V CA 1.760 63.964 62.300 -0.161 0.000 1.084 304 V CB -0.824 30.944 31.823 -0.091 0.000 0.676 304 V HN 0.469 nan 8.190 nan 0.000 0.469 305 L N 0.635 121.796 121.223 -0.104 0.000 2.187 305 L HA -0.145 4.196 4.340 0.002 0.000 0.213 305 L C 2.505 179.308 176.870 -0.111 0.000 1.100 305 L CA 1.577 56.378 54.840 -0.064 0.000 0.765 305 L CB -0.949 41.118 42.059 0.014 0.000 0.904 305 L HN 0.507 nan 8.230 nan 0.000 0.437 306 G N -2.044 106.623 108.800 -0.222 0.000 2.509 306 G HA2 -0.159 3.802 3.960 0.002 0.000 0.218 306 G HA3 -0.159 3.802 3.960 0.002 0.000 0.218 306 G C 0.862 175.489 174.900 -0.455 0.000 1.124 306 G CA 0.191 45.081 45.100 -0.350 0.000 0.776 306 G HN 0.445 nan 8.290 nan 0.000 0.547 307 H N -0.146 118.834 119.070 -0.151 0.000 2.412 307 H HA 0.460 5.017 4.556 0.001 0.000 0.239 307 H C -0.224 175.101 175.328 -0.006 0.000 1.388 307 H CA -0.153 55.870 56.048 -0.042 0.000 1.148 307 H CB 0.133 29.928 29.762 0.054 0.000 1.637 307 H HN 0.139 nan 8.280 nan 0.000 0.542 308 L N 0.000 121.235 121.223 0.019 0.000 2.949 308 L HA 0.000 4.341 4.340 0.002 0.000 0.249 308 L CA 0.000 54.854 54.840 0.023 0.000 0.813 308 L CB 0.000 42.064 42.059 0.008 0.000 0.961 308 L HN 0.000 nan 8.230 nan 0.000 0.502