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 2cl2_1_A DATA FIRST_RESID 1 DATA SEQUENCE ATYHLEDNWV GSAFLSTFTH EAIADPTHGR VNYVDQATAL AKNLTYASGD DATA SEQUENCE TLILRADHTT TLSPSGPGRN SVRIRSIKTY TTHVAVFDVR HMPQGcGTWP DATA SEQUENCE AAWETDEGDW PNGGEVDIIE GVNDQSPNAM TLHTGANcAM PASRTMTGHA DATA SEQUENCE TNNNcDVNTD GNTGcGVQAP TANSYGPSFN ANGGGWYAME RTNSFIKVWF DATA SEQUENCE FPRNAGNVPN DIASGPATIN TDNWGTPTAF FPNTNcDIGS HFDANNIIIN DATA SEQUENCE LTFcGDWAGQ ASIFNGAGcP GScVDYVNNN PSAFANAYWD IASVRVYQ VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.369 177.584 -0.359 0.000 1.274 1 A CA 0.000 51.903 52.037 -0.223 0.000 0.836 1 A CB 0.000 18.970 19.000 -0.050 0.000 0.831 2 T N 0.850 115.132 114.554 -0.454 0.000 2.799 2 T HA 0.652 5.002 4.350 0.000 0.000 0.286 2 T C -0.778 173.567 174.700 -0.591 0.000 0.973 2 T CA 0.424 62.283 62.100 -0.401 0.000 1.035 2 T CB 0.434 69.141 68.868 -0.268 0.000 0.932 2 T HN 0.280 nan 8.240 nan 0.000 0.469 3 Y N 0.654 120.757 120.300 -0.328 0.000 2.605 3 Y HA 0.575 5.125 4.550 0.001 0.000 0.343 3 Y C 0.126 175.815 175.900 -0.353 0.000 1.036 3 Y CA -1.199 56.779 58.100 -0.203 0.000 1.065 3 Y CB 1.803 40.227 38.460 -0.059 0.000 1.288 3 Y HN 0.675 nan 8.280 nan 0.000 0.481 4 H N 0.117 119.390 119.070 0.340 0.000 2.747 4 H HA 0.425 4.982 4.556 0.000 0.000 0.371 4 H C -1.346 174.133 175.328 0.253 0.000 1.161 4 H CA -1.103 55.117 56.048 0.286 0.000 1.167 4 H CB 1.697 31.538 29.762 0.132 0.000 1.732 4 H HN 0.483 nan 8.280 nan 0.000 0.544 5 L N 1.712 123.065 121.223 0.217 0.000 2.540 5 L HA 0.011 4.351 4.340 0.000 0.000 0.276 5 L C 1.031 177.807 176.870 -0.156 0.000 1.212 5 L CA 0.615 55.308 54.840 -0.244 0.000 0.893 5 L CB 0.396 42.313 42.059 -0.236 0.000 1.138 5 L HN 0.821 nan 8.230 nan 0.000 0.491 6 E N 2.138 122.178 120.200 -0.268 0.000 2.306 6 E HA 0.178 4.529 4.350 0.000 0.000 0.201 6 E C -0.750 175.704 176.600 -0.243 0.000 0.874 6 E CA 0.503 56.813 56.400 -0.149 0.000 0.972 6 E CB 0.540 30.221 29.700 -0.032 0.000 0.957 6 E HN 0.730 nan 8.360 nan 0.000 0.492 7 D N 0.031 120.139 120.400 -0.487 0.000 2.934 7 D HA 0.213 4.854 4.640 0.000 0.000 0.230 7 D C -1.347 174.395 176.300 -0.930 0.000 1.204 7 D CA -0.436 53.127 54.000 -0.729 0.000 0.873 7 D CB 1.553 41.703 40.800 -1.083 0.000 1.645 7 D HN 0.081 nan 8.370 nan 0.000 0.502 8 N N 2.047 120.296 118.700 -0.752 0.000 2.531 8 N HA 0.216 4.956 4.740 0.000 0.000 0.268 8 N C -1.235 174.048 175.510 -0.379 0.000 1.023 8 N CA -0.615 52.129 53.050 -0.510 0.000 0.896 8 N CB 1.225 39.549 38.487 -0.271 0.000 1.233 8 N HN 0.216 nan 8.380 nan 0.000 0.512 9 W N 4.075 125.219 121.300 -0.259 0.000 2.361 9 W HA 0.508 5.168 4.660 0.001 0.000 0.314 9 W C -0.809 175.458 176.519 -0.420 0.000 1.041 9 W CA -0.645 56.369 57.345 -0.552 0.000 1.241 9 W CB 1.130 29.977 29.460 -1.021 0.000 1.279 9 W HN 0.012 nan 8.180 nan 0.000 0.436 10 V N 2.886 122.782 119.914 -0.030 0.000 2.686 10 V HA 0.727 4.847 4.120 0.000 0.000 0.306 10 V C 0.722 176.939 176.094 0.205 0.000 1.065 10 V CA 0.020 62.425 62.300 0.175 0.000 0.894 10 V CB 1.193 33.088 31.823 0.121 0.000 1.004 10 V HN 0.861 nan 8.190 nan 0.000 0.424 11 G N 4.371 113.374 108.800 0.339 0.000 2.622 11 G HA2 -0.350 3.611 3.960 0.000 0.000 0.307 11 G HA3 -0.350 3.611 3.960 0.000 0.000 0.307 11 G C 1.319 176.343 174.900 0.205 0.000 1.226 11 G CA 1.255 46.484 45.100 0.214 0.000 0.997 11 G HN 1.711 nan 8.290 nan 0.000 0.551 12 S N 0.847 116.595 115.700 0.080 0.000 2.469 12 S HA 0.252 4.723 4.470 0.000 0.000 0.238 12 S C 2.560 177.200 174.600 0.067 0.000 0.998 12 S CA 1.735 59.964 58.200 0.048 0.000 0.957 12 S CB -0.421 62.780 63.200 0.002 0.000 0.764 12 S HN 2.009 nan 8.310 nan 0.000 0.514 13 A N 1.292 124.144 122.820 0.054 0.000 1.978 13 A HA 0.052 4.372 4.320 0.000 0.000 0.220 13 A C 1.751 179.298 177.584 -0.061 0.000 1.170 13 A CA 1.305 53.344 52.037 0.002 0.000 0.636 13 A CB -1.131 17.866 19.000 -0.005 0.000 0.810 13 A HN 0.561 nan 8.150 nan 0.000 0.448 14 F N 0.113 120.030 119.950 -0.056 0.000 2.250 14 F HA -0.123 4.404 4.527 0.001 0.000 0.301 14 F C 1.945 177.697 175.800 -0.080 0.000 1.077 14 F CA 1.129 59.007 58.000 -0.203 0.000 1.348 14 F CB -0.367 38.414 39.000 -0.363 0.000 1.040 14 F HN 0.128 nan 8.300 nan 0.000 0.509 15 L N -0.742 120.563 121.223 0.136 0.000 2.291 15 L HA -0.132 4.208 4.340 0.000 0.000 0.214 15 L C 2.178 179.096 176.870 0.079 0.000 1.120 15 L CA 1.391 56.296 54.840 0.108 0.000 0.799 15 L CB -0.672 41.425 42.059 0.064 0.000 0.925 15 L HN 0.210 nan 8.230 nan 0.000 0.446 16 S N -2.824 112.909 115.700 0.055 0.000 2.512 16 S HA -0.013 4.457 4.470 0.000 0.000 0.216 16 S C 1.598 176.213 174.600 0.024 0.000 1.006 16 S CA 0.354 58.576 58.200 0.037 0.000 0.915 16 S CB 0.011 63.229 63.200 0.031 0.000 0.824 16 S HN 0.435 nan 8.310 nan 0.000 0.497 17 T N -1.810 112.750 114.554 0.009 0.000 3.001 17 T HA 0.458 4.809 4.350 0.000 0.000 0.251 17 T C -0.104 174.506 174.700 -0.150 0.000 1.040 17 T CA -0.302 61.755 62.100 -0.071 0.000 0.985 17 T CB -0.265 68.498 68.868 -0.174 0.000 1.011 17 T HN 0.198 nan 8.240 nan 0.000 0.509 18 F N 2.391 122.193 119.950 -0.247 0.000 2.598 18 F HA 0.677 5.204 4.527 0.000 0.000 0.327 18 F C 0.554 176.303 175.800 -0.086 0.000 1.057 18 F CA -1.052 56.827 58.000 -0.201 0.000 0.957 18 F CB 2.041 40.924 39.000 -0.194 0.000 1.278 18 F HN 0.068 nan 8.300 nan 0.000 0.484 19 T N -2.261 112.338 114.554 0.076 0.000 2.942 19 T HA 0.545 4.895 4.350 0.000 0.000 0.289 19 T C -1.078 173.683 174.700 0.102 0.000 1.044 19 T CA -0.749 61.411 62.100 0.101 0.000 1.023 19 T CB 1.206 70.086 68.868 0.019 0.000 1.123 19 T HN 0.417 nan 8.240 nan 0.000 0.512 20 H N 0.603 119.668 119.070 -0.009 0.000 2.527 20 H HA 0.396 4.952 4.556 0.000 0.000 0.321 20 H C -0.023 175.270 175.328 -0.058 0.000 1.087 20 H CA -0.449 55.580 56.048 -0.032 0.000 1.337 20 H CB 0.699 30.455 29.762 -0.011 0.000 1.440 20 H HN 0.605 nan 8.280 nan 0.000 0.490 21 E N 2.086 122.260 120.200 -0.043 0.000 2.044 21 E HA 0.380 4.730 4.350 0.000 0.000 0.282 21 E C -0.484 176.095 176.600 -0.035 0.000 1.031 21 E CA -0.690 55.664 56.400 -0.077 0.000 0.824 21 E CB 0.951 30.546 29.700 -0.176 0.000 1.076 21 E HN 0.606 nan 8.360 nan 0.000 0.395 22 A N 5.668 128.508 122.820 0.033 0.000 3.015 22 A HA 0.346 4.667 4.320 0.000 0.000 0.293 22 A C 0.118 177.746 177.584 0.074 0.000 1.572 22 A CA -0.401 51.685 52.037 0.082 0.000 1.274 22 A CB -0.833 18.209 19.000 0.071 0.000 1.156 22 A HN 0.654 nan 8.150 nan 0.000 0.562 23 I N -2.009 118.622 120.570 0.103 0.000 2.785 23 I HA 0.848 5.018 4.170 0.000 0.000 0.302 23 I C 0.304 176.505 176.117 0.140 0.000 1.069 23 I CA -1.341 60.009 61.300 0.083 0.000 1.045 23 I CB 2.024 40.040 38.000 0.027 0.000 1.236 23 I HN 0.287 nan 8.210 nan 0.000 0.429 24 A N 2.653 125.517 122.820 0.074 0.000 2.540 24 A HA 0.049 4.370 4.320 0.000 0.000 0.239 24 A C -0.076 177.535 177.584 0.046 0.000 1.061 24 A CA 0.159 52.227 52.037 0.050 0.000 0.758 24 A CB -0.174 18.840 19.000 0.024 0.000 0.991 24 A HN 0.819 nan 8.150 nan 0.000 0.502 25 D N 2.838 123.245 120.400 0.012 0.000 2.382 25 D HA 0.227 4.867 4.640 0.000 0.000 0.259 25 D C -1.471 174.710 176.300 -0.199 0.000 1.224 25 D CA -1.505 52.484 54.000 -0.018 0.000 0.894 25 D CB 0.876 41.600 40.800 -0.127 0.000 1.127 25 D HN 0.177 nan 8.370 nan 0.000 0.487 26 P HA -0.103 nan 4.420 nan 0.000 0.219 26 P C 0.782 177.734 177.300 -0.579 0.000 1.146 26 P CA 1.229 64.105 63.100 -0.373 0.000 0.808 26 P CB 0.081 31.604 31.700 -0.296 0.000 0.779 27 T N -5.897 108.407 114.554 -0.416 0.000 3.188 27 T HA 0.104 4.454 4.350 0.000 0.000 0.250 27 T C 0.121 174.794 174.700 -0.045 0.000 1.077 27 T CA -0.301 61.658 62.100 -0.234 0.000 0.967 27 T CB -1.228 67.471 68.868 -0.281 0.000 1.006 27 T HN 0.212 nan 8.240 nan 0.000 0.552 28 H N -0.459 118.617 119.070 0.010 0.000 2.862 28 H HA -0.097 4.460 4.556 0.001 0.000 0.290 28 H C 0.993 176.346 175.328 0.043 0.000 1.211 28 H CA 0.243 56.308 56.048 0.028 0.000 1.140 28 H CB -1.781 28.008 29.762 0.046 0.000 1.341 28 H HN 0.706 nan 8.280 nan 0.000 0.392 29 G N 0.086 108.928 108.800 0.070 0.000 2.616 29 G HA2 0.324 4.284 3.960 0.000 0.000 0.268 29 G HA3 0.324 4.284 3.960 0.000 0.000 0.268 29 G C 0.251 175.180 174.900 0.048 0.000 1.213 29 G CA -0.824 44.325 45.100 0.083 0.000 0.926 29 G HN 0.246 nan 8.290 nan 0.000 0.523 30 R N -0.135 120.418 120.500 0.088 0.000 4.138 30 R HA 0.391 4.731 4.340 0.000 0.000 0.206 30 R C -0.819 175.521 176.300 0.068 0.000 1.667 30 R CA -0.184 55.943 56.100 0.045 0.000 1.481 30 R CB -0.725 29.583 30.300 0.014 0.000 1.388 30 R HN 0.259 nan 8.270 nan 0.000 0.776 31 V N 2.270 122.179 119.914 -0.008 0.000 2.925 31 V HA 0.496 4.616 4.120 0.000 0.000 0.311 31 V C -1.561 174.437 176.094 -0.160 0.000 1.104 31 V CA -1.060 61.199 62.300 -0.069 0.000 0.954 31 V CB 2.593 34.208 31.823 -0.347 0.000 1.022 31 V HN 0.652 nan 8.190 nan 0.000 0.427 32 N N 3.827 122.457 118.700 -0.116 0.000 2.569 32 N HA 0.421 5.161 4.740 0.000 0.000 0.254 32 N C -1.717 173.794 175.510 0.002 0.000 1.004 32 N CA -0.362 52.652 53.050 -0.060 0.000 0.904 32 N CB 0.733 39.214 38.487 -0.010 0.000 1.165 32 N HN 0.547 nan 8.380 nan 0.000 0.513 33 Y N 2.760 123.085 120.300 0.042 0.000 2.531 33 Y HA 0.145 4.695 4.550 0.001 0.000 0.347 33 Y C 0.770 176.703 175.900 0.055 0.000 1.024 33 Y CA -0.779 57.350 58.100 0.047 0.000 1.306 33 Y CB 0.230 38.703 38.460 0.021 0.000 1.149 33 Y HN 0.257 nan 8.280 nan 0.000 0.527 34 V N 1.327 121.391 119.914 0.249 0.000 2.904 34 V HA 0.441 4.561 4.120 0.000 0.000 0.305 34 V C 0.217 176.397 176.094 0.142 0.000 1.067 34 V CA -1.135 61.257 62.300 0.152 0.000 1.044 34 V CB 1.425 33.315 31.823 0.112 0.000 1.050 34 V HN 0.680 nan 8.190 nan 0.000 0.475 35 D N 1.628 122.070 120.400 0.070 0.000 2.398 35 D HA 0.062 4.702 4.640 0.000 0.000 0.247 35 D C 0.880 177.114 176.300 -0.110 0.000 1.227 35 D CA 0.099 54.117 54.000 0.031 0.000 0.980 35 D CB 1.284 42.090 40.800 0.011 0.000 1.106 35 D HN 0.766 nan 8.370 nan 0.000 0.493 36 Q N 0.330 119.995 119.800 -0.226 0.000 2.050 36 Q HA -0.173 4.168 4.340 0.000 0.000 0.202 36 Q C 2.045 177.843 176.000 -0.336 0.000 0.980 36 Q CA 2.120 57.559 55.803 -0.607 0.000 0.840 36 Q CB -0.411 28.120 28.738 -0.345 0.000 0.898 36 Q HN 0.636 nan 8.270 nan 0.000 0.424 37 A N -0.209 122.515 122.820 -0.161 0.000 1.908 37 A HA -0.199 4.121 4.320 0.000 0.000 0.218 37 A C 2.248 179.787 177.584 -0.076 0.000 1.181 37 A CA 2.019 53.999 52.037 -0.095 0.000 0.627 37 A CB -1.084 17.884 19.000 -0.054 0.000 0.818 37 A HN 0.509 nan 8.150 nan 0.000 0.445 38 T N 0.265 114.780 114.554 -0.064 0.000 2.746 38 T HA 0.006 4.356 4.350 0.000 0.000 0.267 38 T C 2.240 176.925 174.700 -0.025 0.000 1.039 38 T CA 1.540 63.623 62.100 -0.030 0.000 1.142 38 T CB -0.489 68.376 68.868 -0.006 0.000 0.866 38 T HN 0.608 nan 8.240 nan 0.000 0.444 39 A N 1.309 124.094 122.820 -0.059 0.000 1.883 39 A HA -0.037 4.284 4.320 0.000 0.000 0.217 39 A C 2.308 179.891 177.584 -0.002 0.000 1.186 39 A CA 1.353 53.382 52.037 -0.014 0.000 0.624 39 A CB -0.895 18.073 19.000 -0.053 0.000 0.822 39 A HN 0.475 nan 8.150 nan 0.000 0.444 40 L N -0.991 120.199 121.223 -0.055 0.000 2.056 40 L HA -0.147 4.193 4.340 0.000 0.000 0.207 40 L C 3.095 179.975 176.870 0.017 0.000 1.078 40 L CA 0.985 55.819 54.840 -0.009 0.000 0.749 40 L CB -0.529 41.506 42.059 -0.041 0.000 0.901 40 L HN 0.430 nan 8.230 nan 0.000 0.433 41 A N 0.063 122.883 122.820 -0.000 0.000 1.933 41 A HA -0.187 4.133 4.320 0.000 0.000 0.218 41 A C 2.167 179.762 177.584 0.018 0.000 1.175 41 A CA 1.528 53.570 52.037 0.008 0.000 0.628 41 A CB -0.267 18.731 19.000 -0.002 0.000 0.814 41 A HN 0.334 nan 8.150 nan 0.000 0.444 42 K N -1.227 119.186 120.400 0.020 0.000 2.404 42 K HA 0.048 4.368 4.320 0.000 0.000 0.194 42 K C 0.246 176.870 176.600 0.039 0.000 1.023 42 K CA 0.266 56.566 56.287 0.021 0.000 1.094 42 K CB 0.131 32.643 32.500 0.019 0.000 0.841 42 K HN 0.393 nan 8.250 nan 0.000 0.523 43 N N 0.953 119.691 118.700 0.064 0.000 2.725 43 N HA -0.183 4.557 4.740 0.000 0.000 0.249 43 N C 0.174 175.753 175.510 0.116 0.000 1.103 43 N CA 0.382 53.492 53.050 0.100 0.000 0.707 43 N CB -1.398 37.132 38.487 0.072 0.000 1.043 43 N HN 0.230 nan 8.380 nan 0.000 0.553 44 L N -1.980 119.316 121.223 0.121 0.000 2.341 44 L HA 0.072 4.412 4.340 0.000 0.000 0.214 44 L C 0.511 177.496 176.870 0.193 0.000 1.115 44 L CA 0.951 55.887 54.840 0.159 0.000 0.820 44 L CB 0.047 42.201 42.059 0.158 0.000 0.944 44 L HN 0.126 nan 8.230 nan 0.000 0.452 45 T N -0.950 113.716 114.554 0.187 0.000 2.824 45 T HA 0.413 4.763 4.350 0.000 0.000 0.282 45 T C -1.604 173.218 174.700 0.204 0.000 0.993 45 T CA -0.296 61.926 62.100 0.202 0.000 0.967 45 T CB 1.800 70.830 68.868 0.271 0.000 0.960 45 T HN -0.063 nan 8.240 nan 0.000 0.441 46 Y N 2.013 122.346 120.300 0.054 0.000 2.354 46 Y HA 0.603 5.153 4.550 0.000 0.000 0.330 46 Y C -1.248 174.675 175.900 0.038 0.000 1.011 46 Y CA -0.890 57.233 58.100 0.038 0.000 1.099 46 Y CB 1.175 39.649 38.460 0.025 0.000 1.179 46 Y HN 0.761 nan 8.280 nan 0.000 0.442 47 A N 4.693 127.249 122.820 -0.441 0.000 2.605 47 A HA 0.705 5.026 4.320 0.000 0.000 0.293 47 A C -1.123 176.262 177.584 -0.333 0.000 1.216 47 A CA -0.175 51.718 52.037 -0.239 0.000 0.742 47 A CB 0.837 19.806 19.000 -0.051 0.000 1.170 47 A HN 0.662 nan 8.150 nan 0.000 0.443 48 S N 1.417 116.933 115.700 -0.307 0.000 2.543 48 S HA 0.694 5.164 4.470 0.000 0.000 0.274 48 S C 0.507 175.092 174.600 -0.025 0.000 1.149 48 S CA 0.896 58.965 58.200 -0.218 0.000 0.866 48 S CB 0.859 63.809 63.200 -0.418 0.000 1.111 48 S HN 2.696 nan 8.310 nan 0.000 0.457 49 G N 3.776 112.588 108.800 0.019 0.000 2.591 49 G HA2 -0.279 3.681 3.960 0.000 0.000 0.298 49 G HA3 -0.279 3.681 3.960 0.000 0.000 0.298 49 G C -0.089 174.859 174.900 0.081 0.000 1.195 49 G CA 0.977 46.114 45.100 0.061 0.000 0.989 49 G HN 1.340 nan 8.290 nan 0.000 0.551 50 D N 0.503 120.964 120.400 0.102 0.000 2.615 50 D HA 0.434 5.074 4.640 0.000 0.000 0.236 50 D C 0.417 176.806 176.300 0.147 0.000 1.233 50 D CA 0.578 54.651 54.000 0.121 0.000 0.829 50 D CB 0.027 40.892 40.800 0.108 0.000 1.024 50 D HN 0.483 nan 8.370 nan 0.000 0.490 51 T N 0.504 115.148 114.554 0.151 0.000 2.916 51 T HA 0.471 4.821 4.350 0.000 0.000 0.298 51 T C -1.206 173.579 174.700 0.143 0.000 1.031 51 T CA -0.722 61.478 62.100 0.167 0.000 0.993 51 T CB 2.010 70.999 68.868 0.202 0.000 1.045 51 T HN 0.096 nan 8.240 nan 0.000 0.454 52 L N 4.558 125.841 121.223 0.101 0.000 2.349 52 L HA 0.663 5.003 4.340 0.000 0.000 0.278 52 L C -1.423 175.492 176.870 0.074 0.000 0.996 52 L CA -0.674 54.156 54.840 -0.016 0.000 0.825 52 L CB 0.754 42.581 42.059 -0.388 0.000 1.243 52 L HN 0.510 nan 8.230 nan 0.000 0.412 53 I N 6.500 127.164 120.570 0.156 0.000 2.377 53 I HA 0.404 4.574 4.170 0.000 0.000 0.293 53 I C -0.583 175.648 176.117 0.190 0.000 0.987 53 I CA -0.501 60.926 61.300 0.212 0.000 1.185 53 I CB 1.521 39.634 38.000 0.189 0.000 1.341 53 I HN 0.551 nan 8.210 nan 0.000 0.455 54 L N 7.296 128.676 121.223 0.261 0.000 2.349 54 L HA 0.615 4.956 4.340 0.000 0.000 0.278 54 L C -0.149 176.939 176.870 0.363 0.000 0.996 54 L CA -0.675 54.321 54.840 0.260 0.000 0.825 54 L CB 1.652 43.829 42.059 0.196 0.000 1.243 54 L HN 0.670 nan 8.230 nan 0.000 0.412 55 R N 2.455 123.137 120.500 0.304 0.000 2.836 55 R HA 0.933 5.273 4.340 0.000 0.000 0.269 55 R C -1.081 175.405 176.300 0.310 0.000 1.010 55 R CA -0.848 55.447 56.100 0.326 0.000 0.930 55 R CB 1.728 32.200 30.300 0.288 0.000 1.218 55 R HN 0.472 nan 8.270 nan 0.000 0.473 56 A N 0.794 123.827 122.820 0.355 0.000 2.322 56 A HA 0.201 4.521 4.320 0.000 0.000 0.269 56 A C -0.449 177.306 177.584 0.285 0.000 1.094 56 A CA -0.452 51.802 52.037 0.363 0.000 0.807 56 A CB 0.471 19.766 19.000 0.492 0.000 1.047 56 A HN 0.810 nan 8.150 nan 0.000 0.487 57 D N 0.977 121.472 120.400 0.158 0.000 2.487 57 D HA -0.051 4.589 4.640 0.000 0.000 0.243 57 D C 0.385 176.743 176.300 0.097 0.000 1.154 57 D CA 0.455 54.490 54.000 0.058 0.000 0.876 57 D CB 0.250 41.039 40.800 -0.018 0.000 1.161 57 D HN 0.677 nan 8.370 nan 0.000 0.478 58 H N 1.222 120.336 119.070 0.073 0.000 2.567 58 H HA 0.173 4.729 4.556 0.000 0.000 0.267 58 H C 0.305 175.665 175.328 0.054 0.000 1.148 58 H CA -0.048 56.063 56.048 0.106 0.000 1.031 58 H CB -0.089 29.756 29.762 0.139 0.000 1.691 58 H HN 0.391 nan 8.280 nan 0.000 0.588 59 T N -2.829 111.629 114.554 -0.159 0.000 2.980 59 T HA 0.115 4.465 4.350 0.000 0.000 0.252 59 T C 0.705 175.362 174.700 -0.072 0.000 0.962 59 T CA 0.098 62.120 62.100 -0.130 0.000 0.932 59 T CB 0.013 68.757 68.868 -0.205 0.000 1.188 59 T HN 0.108 nan 8.240 nan 0.000 0.500 60 T N 3.525 118.035 114.554 -0.074 0.000 2.817 60 T HA 0.467 4.817 4.350 0.000 0.000 0.293 60 T C -0.327 174.340 174.700 -0.056 0.000 0.964 60 T CA -0.142 61.921 62.100 -0.062 0.000 1.085 60 T CB 1.207 70.036 68.868 -0.065 0.000 0.921 60 T HN 0.192 nan 8.240 nan 0.000 0.502 61 T N 4.884 119.409 114.554 -0.047 0.000 2.749 61 T HA 0.362 4.712 4.350 0.000 0.000 0.295 61 T C 0.432 175.101 174.700 -0.052 0.000 0.936 61 T CA -0.542 61.530 62.100 -0.048 0.000 1.060 61 T CB 0.099 68.945 68.868 -0.037 0.000 0.904 61 T HN 0.331 nan 8.240 nan 0.000 0.500 62 L N 2.693 123.878 121.223 -0.063 0.000 2.349 62 L HA 0.341 4.681 4.340 0.000 0.000 0.275 62 L C 1.108 177.952 176.870 -0.045 0.000 1.115 62 L CA -0.671 54.132 54.840 -0.062 0.000 0.820 62 L CB 0.921 42.929 42.059 -0.084 0.000 1.135 62 L HN 0.562 nan 8.230 nan 0.000 0.445 63 S N 3.513 119.190 115.700 -0.037 0.000 2.525 63 S HA 0.130 4.601 4.470 0.000 0.000 0.285 63 S C -1.391 173.192 174.600 -0.028 0.000 1.283 63 S CA -1.115 57.068 58.200 -0.028 0.000 1.072 63 S CB 0.775 63.962 63.200 -0.022 0.000 0.867 63 S HN 0.403 nan 8.310 nan 0.000 0.492 64 P HA -0.023 nan 4.420 nan 0.000 0.219 64 P C 0.835 178.124 177.300 -0.017 0.000 1.146 64 P CA 0.904 63.992 63.100 -0.021 0.000 0.808 64 P CB 0.074 31.765 31.700 -0.015 0.000 0.779 65 S N -1.347 114.345 115.700 -0.015 0.000 2.593 65 S HA 0.223 4.693 4.470 0.000 0.000 0.217 65 S C 1.236 175.828 174.600 -0.012 0.000 0.966 65 S CA 0.219 58.412 58.200 -0.011 0.000 0.914 65 S CB -0.267 62.928 63.200 -0.009 0.000 0.776 65 S HN 0.229 nan 8.310 nan 0.000 0.523 66 G N 2.094 110.883 108.800 -0.017 0.000 2.568 66 G HA2 0.560 4.521 3.960 0.000 0.000 0.293 66 G HA3 0.560 4.521 3.960 0.000 0.000 0.293 66 G C -2.802 172.086 174.900 -0.021 0.000 1.347 66 G CA -1.501 43.588 45.100 -0.018 0.000 1.039 66 G HN 0.105 nan 8.290 nan 0.000 0.523 67 P HA 0.283 nan 4.420 nan 0.000 0.273 67 P C 0.679 177.954 177.300 -0.041 0.000 1.250 67 P CA -0.122 62.964 63.100 -0.024 0.000 0.793 67 P CB 0.365 32.055 31.700 -0.017 0.000 1.011 68 G N -0.063 108.709 108.800 -0.046 0.000 2.553 68 G HA2 0.206 4.166 3.960 0.000 0.000 0.278 68 G HA3 0.206 4.166 3.960 0.000 0.000 0.278 68 G C -0.491 174.354 174.900 -0.093 0.000 1.349 68 G CA -0.597 44.461 45.100 -0.070 0.000 1.037 68 G HN 0.511 nan 8.290 nan 0.000 0.508 69 R N 0.020 120.425 120.500 -0.159 0.000 2.442 69 R HA 0.056 4.396 4.340 0.000 0.000 0.291 69 R C -0.248 176.031 176.300 -0.034 0.000 1.069 69 R CA -0.464 55.499 56.100 -0.227 0.000 1.022 69 R CB 0.069 29.957 30.300 -0.688 0.000 0.976 69 R HN 0.430 nan 8.270 nan 0.000 0.443 70 N N 1.548 120.241 118.700 -0.012 0.000 2.458 70 N HA 0.023 4.764 4.740 0.000 0.000 0.258 70 N C -0.676 174.934 175.510 0.166 0.000 1.219 70 N CA 0.424 53.514 53.050 0.067 0.000 0.902 70 N CB 1.430 39.948 38.487 0.052 0.000 1.076 70 N HN 0.568 nan 8.380 nan 0.000 0.455 71 S N -0.018 115.803 115.700 0.202 0.000 2.727 71 S HA 0.728 5.199 4.470 0.000 0.000 0.278 71 S C -1.526 173.291 174.600 0.361 0.000 1.186 71 S CA -0.682 57.682 58.200 0.272 0.000 0.836 71 S CB 0.479 63.814 63.200 0.225 0.000 1.186 71 S HN 0.300 nan 8.310 nan 0.000 0.499 72 V N 0.271 120.406 119.914 0.369 0.000 2.962 72 V HA 0.894 5.015 4.120 0.000 0.000 0.313 72 V C -0.923 175.204 176.094 0.056 0.000 1.099 72 V CA -0.924 61.536 62.300 0.267 0.000 0.971 72 V CB 1.750 33.688 31.823 0.193 0.000 1.028 72 V HN 1.014 nan 8.190 nan 0.000 0.430 73 R N 3.493 123.820 120.500 -0.287 0.000 2.507 73 R HA 0.715 5.055 4.340 0.000 0.000 0.298 73 R C -1.042 175.033 176.300 -0.376 0.000 1.087 73 R CA -0.583 55.233 56.100 -0.474 0.000 0.917 73 R CB 1.474 31.140 30.300 -1.058 0.000 1.173 73 R HN 1.056 nan 8.270 nan 0.000 0.472 74 I N 0.030 120.407 120.570 -0.321 0.000 2.525 74 I HA 0.649 4.819 4.170 0.000 0.000 0.301 74 I C -0.794 175.301 176.117 -0.036 0.000 0.992 74 I CA -0.987 60.161 61.300 -0.254 0.000 1.162 74 I CB 1.882 39.665 38.000 -0.362 0.000 1.332 74 I HN 0.570 nan 8.210 nan 0.000 0.458 75 R N 3.750 124.259 120.500 0.016 0.000 2.574 75 R HA 0.419 4.759 4.340 0.000 0.000 0.288 75 R C -0.655 175.342 176.300 -0.505 0.000 1.004 75 R CA -0.483 55.513 56.100 -0.173 0.000 0.895 75 R CB 1.960 32.127 30.300 -0.221 0.000 1.191 75 R HN 1.000 nan 8.270 nan 0.000 0.444 76 S N 3.761 118.855 115.700 -1.010 0.000 2.560 76 S HA 0.079 4.549 4.470 0.000 0.000 0.284 76 S C 1.495 175.726 174.600 -0.615 0.000 1.327 76 S CA -0.494 56.854 58.200 -1.419 0.000 1.055 76 S CB 0.606 63.175 63.200 -1.051 0.000 0.868 76 S HN 0.664 nan 8.310 nan 0.000 0.506 77 I N 1.244 121.522 120.570 -0.487 0.000 2.252 77 I HA -0.076 4.095 4.170 0.000 0.000 0.245 77 I C 1.373 177.353 176.117 -0.228 0.000 1.102 77 I CA 1.016 62.160 61.300 -0.260 0.000 1.385 77 I CB -0.161 37.737 38.000 -0.170 0.000 1.064 77 I HN 0.630 nan 8.210 nan 0.000 0.414 78 K N 0.980 121.247 120.400 -0.222 0.000 2.168 78 K HA 0.189 4.510 4.320 0.000 0.000 0.258 78 K C 0.131 176.447 176.600 -0.473 0.000 1.010 78 K CA -0.048 56.054 56.287 -0.309 0.000 0.929 78 K CB 0.843 33.185 32.500 -0.264 0.000 0.998 78 K HN 0.157 nan 8.250 nan 0.000 0.479 79 T N -1.323 112.861 114.554 -0.617 0.000 2.942 79 T HA 0.566 4.917 4.350 0.000 0.000 0.289 79 T C -1.039 173.130 174.700 -0.884 0.000 1.044 79 T CA -0.809 60.965 62.100 -0.543 0.000 1.023 79 T CB 0.621 69.340 68.868 -0.249 0.000 1.123 79 T HN 0.390 nan 8.240 nan 0.000 0.512 80 Y N -0.519 119.692 120.300 -0.149 0.000 2.534 80 Y HA 0.558 5.109 4.550 0.000 0.000 0.345 80 Y C 1.178 177.007 175.900 -0.117 0.000 1.031 80 Y CA -0.764 57.178 58.100 -0.262 0.000 1.022 80 Y CB 2.469 40.450 38.460 -0.797 0.000 1.292 80 Y HN 1.044 nan 8.280 nan 0.000 0.459 81 T N -3.401 111.243 114.554 0.149 0.000 3.066 81 T HA 0.185 4.536 4.350 0.000 0.000 0.176 81 T C 0.212 175.120 174.700 0.348 0.000 0.826 81 T CA -0.085 62.142 62.100 0.212 0.000 1.280 81 T CB -0.325 68.625 68.868 0.137 0.000 2.214 81 T HN 0.382 nan 8.240 nan 0.000 0.399 82 T N 3.281 117.994 114.554 0.264 0.000 2.752 82 T HA 0.497 4.848 4.350 0.000 0.000 0.295 82 T C -0.504 174.413 174.700 0.361 0.000 0.923 82 T CA -0.250 62.003 62.100 0.255 0.000 1.112 82 T CB -0.447 68.528 68.868 0.179 0.000 0.884 82 T HN 0.836 nan 8.240 nan 0.000 0.525 83 H N 0.208 119.320 119.070 0.070 0.000 2.950 83 H HA 0.507 5.064 4.556 0.000 0.000 0.307 83 H C -2.119 173.086 175.328 -0.205 0.000 1.403 83 H CA -0.931 55.099 56.048 -0.030 0.000 1.145 83 H CB 0.376 30.160 29.762 0.037 0.000 1.844 83 H HN 0.284 nan 8.280 nan 0.000 0.515 84 V N 0.676 120.378 119.914 -0.353 0.000 2.540 84 V HA 0.722 4.843 4.120 0.000 0.000 0.302 84 V C 0.108 176.222 176.094 0.033 0.000 1.035 84 V CA -0.256 61.881 62.300 -0.271 0.000 0.873 84 V CB 1.072 32.675 31.823 -0.366 0.000 0.992 84 V HN 1.040 nan 8.190 nan 0.000 0.428 85 A N 4.478 127.361 122.820 0.105 0.000 2.331 85 A HA 0.883 5.204 4.320 0.000 0.000 0.320 85 A C -0.924 176.812 177.584 0.253 0.000 1.138 85 A CA -0.545 51.582 52.037 0.150 0.000 0.790 85 A CB 1.547 20.688 19.000 0.234 0.000 1.206 85 A HN 0.697 nan 8.150 nan 0.000 0.470 86 V N 2.591 122.577 119.914 0.119 0.000 2.444 86 V HA 0.474 4.595 4.120 0.000 0.000 0.294 86 V C -1.161 175.017 176.094 0.140 0.000 1.022 86 V CA -0.235 62.230 62.300 0.275 0.000 0.850 86 V CB 0.990 32.983 31.823 0.283 0.000 0.992 86 V HN 0.727 nan 8.190 nan 0.000 0.426 87 F N 2.574 122.781 119.950 0.428 0.000 2.402 87 F HA 0.455 4.982 4.527 0.001 0.000 0.355 87 F C 0.185 176.248 175.800 0.438 0.000 1.123 87 F CA -0.548 57.700 58.000 0.413 0.000 1.021 87 F CB 1.530 40.772 39.000 0.403 0.000 1.160 87 F HN 0.417 nan 8.300 nan 0.000 0.451 88 D N 4.175 124.860 120.400 0.475 0.000 2.443 88 D HA 0.347 4.987 4.640 0.000 0.000 0.221 88 D C -1.134 175.294 176.300 0.213 0.000 1.097 88 D CA -0.115 54.035 54.000 0.250 0.000 0.865 88 D CB 1.169 42.132 40.800 0.272 0.000 1.034 88 D HN 0.195 nan 8.370 nan 0.000 0.511 89 V N 6.226 126.275 119.914 0.224 0.000 2.378 89 V HA 0.344 4.464 4.120 0.000 0.000 0.288 89 V C 1.484 177.716 176.094 0.230 0.000 1.016 89 V CA -0.656 61.875 62.300 0.385 0.000 0.840 89 V CB 1.548 33.788 31.823 0.696 0.000 0.994 89 V HN 0.464 nan 8.190 nan 0.000 0.431 90 R N 1.508 122.126 120.500 0.198 0.000 2.127 90 R HA 0.177 4.518 4.340 0.000 0.000 0.217 90 R C 0.550 176.951 176.300 0.169 0.000 1.074 90 R CA 0.556 56.710 56.100 0.089 0.000 0.991 90 R CB 0.262 30.636 30.300 0.123 0.000 0.895 90 R HN 0.717 nan 8.270 nan 0.000 0.450 91 H N 0.025 119.219 119.070 0.208 0.000 3.038 91 H HA 0.271 4.827 4.556 0.000 0.000 0.362 91 H C -1.419 173.952 175.328 0.072 0.000 1.167 91 H CA -0.659 55.450 56.048 0.101 0.000 1.197 91 H CB 1.746 31.447 29.762 -0.101 0.000 1.840 91 H HN -0.041 nan 8.280 nan 0.000 0.540 92 M N 2.507 121.886 119.600 -0.369 0.000 2.662 92 M HA 0.634 5.114 4.480 0.000 0.000 0.310 92 M C -3.026 172.758 176.300 -0.860 0.000 1.204 92 M CA -2.089 52.704 55.300 -0.844 0.000 0.891 92 M CB 2.770 34.674 32.600 -1.161 0.000 1.732 92 M HN 0.134 nan 8.290 nan 0.000 0.467 93 P HA 0.073 nan 4.420 nan 0.000 0.265 93 P C -1.617 175.439 177.300 -0.406 0.000 1.193 93 P CA 0.147 62.952 63.100 -0.493 0.000 0.765 93 P CB 0.411 31.869 31.700 -0.404 0.000 0.823 94 Q N 1.632 121.308 119.800 -0.206 0.000 2.484 94 Q HA 0.825 5.165 4.340 0.000 0.000 0.285 94 Q C -0.765 175.244 176.000 0.014 0.000 1.097 94 Q CA -1.217 54.498 55.803 -0.146 0.000 0.802 94 Q CB 2.235 30.854 28.738 -0.199 0.000 1.444 94 Q HN 0.585 nan 8.270 nan 0.000 0.429 95 G N -0.254 108.555 108.800 0.014 0.000 2.348 95 G HA2 -0.004 3.956 3.960 0.000 0.000 0.606 95 G HA3 -0.004 3.956 3.960 0.000 0.000 0.606 95 G C -0.773 174.191 174.900 0.107 0.000 1.466 95 G CA -0.791 44.331 45.100 0.037 0.000 0.950 95 G HN 0.854 nan 8.290 nan 0.000 0.657 96 c N 1.081 119.701 118.600 0.033 0.000 2.596 96 c HA 0.489 5.059 4.570 0.000 0.000 0.414 96 c C 2.044 176.402 174.090 0.446 0.000 1.396 96 c CA 2.126 58.466 56.329 0.019 0.000 1.698 96 c CB -0.140 42.097 42.510 -0.456 0.000 2.572 96 c HN 2.675 nan 8.230 nan 0.000 0.604 97 G N 2.988 112.109 108.800 0.535 0.000 2.217 97 G HA2 -0.227 3.733 3.960 0.000 0.000 0.246 97 G HA3 -0.227 3.733 3.960 0.000 0.000 0.246 97 G C 0.170 175.371 174.900 0.503 0.000 0.990 97 G CA 0.425 45.881 45.100 0.593 0.000 0.627 97 G HN 1.094 nan 8.290 nan 0.000 0.522 98 T N -2.398 112.423 114.554 0.445 0.000 2.919 98 T HA 0.433 4.784 4.350 0.000 0.000 0.302 98 T C -0.264 174.548 174.700 0.187 0.000 1.031 98 T CA 0.275 62.563 62.100 0.314 0.000 1.127 98 T CB 1.940 70.952 68.868 0.239 0.000 0.952 98 T HN 1.066 nan 8.240 nan 0.000 0.540 99 W N 6.521 127.740 121.300 -0.135 0.000 2.330 99 W HA 0.406 5.066 4.660 0.000 0.000 0.286 99 W C -3.059 173.386 176.519 -0.124 0.000 1.019 99 W CA -3.086 54.158 57.345 -0.168 0.000 1.485 99 W CB 0.925 30.281 29.460 -0.173 0.000 1.457 99 W HN 0.571 nan 8.180 nan 0.000 0.359 100 P HA 0.665 nan 4.420 nan 0.000 0.282 100 P C -0.996 176.466 177.300 0.270 0.000 1.259 100 P CA -0.155 63.028 63.100 0.138 0.000 0.826 100 P CB 2.542 34.141 31.700 -0.168 0.000 1.064 101 A N 0.873 123.933 122.820 0.399 0.000 2.574 101 A HA 0.722 5.042 4.320 0.000 0.000 0.297 101 A C -1.530 176.296 177.584 0.403 0.000 1.062 101 A CA -0.623 51.600 52.037 0.309 0.000 0.686 101 A CB 1.391 20.340 19.000 -0.085 0.000 1.285 101 A HN 0.543 nan 8.150 nan 0.000 0.403 102 A N 2.416 125.390 122.820 0.257 0.000 2.335 102 A HA 0.913 5.233 4.320 0.000 0.000 0.304 102 A C -0.709 177.016 177.584 0.234 0.000 1.118 102 A CA -0.404 51.665 52.037 0.052 0.000 0.757 102 A CB 0.656 19.381 19.000 -0.459 0.000 1.188 102 A HN 1.953 nan 8.150 nan 0.000 0.460 103 W N 0.849 122.136 121.300 -0.022 0.000 2.937 103 W HA 0.689 5.349 4.660 0.000 0.000 0.360 103 W C -1.419 175.208 176.519 0.180 0.000 1.215 103 W CA -0.814 56.582 57.345 0.085 0.000 1.183 103 W CB 0.239 29.750 29.460 0.085 0.000 1.458 103 W HN 0.633 nan 8.180 nan 0.000 0.574 104 E N 0.616 121.010 120.200 0.323 0.000 2.293 104 E HA 0.630 4.980 4.350 0.000 0.000 0.270 104 E C -1.113 175.615 176.600 0.214 0.000 0.879 104 E CA -0.653 55.843 56.400 0.160 0.000 0.756 104 E CB 3.084 32.975 29.700 0.318 0.000 1.208 104 E HN 0.399 nan 8.360 nan 0.000 0.428 105 T N 0.332 114.910 114.554 0.039 0.000 2.718 105 T HA 0.150 4.501 4.350 0.000 0.000 0.306 105 T C -2.092 172.655 174.700 0.077 0.000 1.485 105 T CA -0.686 61.510 62.100 0.161 0.000 0.997 105 T CB 1.671 70.714 68.868 0.291 0.000 1.504 105 T HN 0.413 nan 8.240 nan 0.000 0.497 106 D N 1.068 121.547 120.400 0.131 0.000 2.461 106 D HA 0.364 5.004 4.640 0.000 0.000 0.240 106 D C 0.845 177.224 176.300 0.132 0.000 1.094 106 D CA -0.268 53.779 54.000 0.078 0.000 0.868 106 D CB 1.328 42.164 40.800 0.061 0.000 1.062 106 D HN 0.585 nan 8.370 nan 0.000 0.530 107 E N 1.661 121.901 120.200 0.067 0.000 2.110 107 E HA -0.090 4.260 4.350 0.000 0.000 0.193 107 E C 1.885 178.544 176.600 0.099 0.000 0.988 107 E CA 0.950 57.398 56.400 0.081 0.000 0.804 107 E CB 0.176 29.865 29.700 -0.019 0.000 0.745 107 E HN 0.603 nan 8.360 nan 0.000 0.458 108 G N 1.601 110.435 108.800 0.056 0.000 2.509 108 G HA2 -0.211 3.750 3.960 0.000 0.000 0.218 108 G HA3 -0.211 3.750 3.960 0.000 0.000 0.218 108 G C 0.674 175.613 174.900 0.064 0.000 1.124 108 G CA 1.258 46.385 45.100 0.044 0.000 0.776 108 G HN 0.344 nan 8.290 nan 0.000 0.547 109 D N -2.414 118.039 120.400 0.089 0.000 2.692 109 D HA 0.016 4.657 4.640 0.000 0.000 0.290 109 D C -0.055 176.306 176.300 0.101 0.000 1.455 109 D CA -1.246 52.797 54.000 0.072 0.000 0.796 109 D CB -1.035 39.776 40.800 0.018 0.000 1.131 109 D HN 0.257 nan 8.370 nan 0.000 0.467 110 W N 3.102 124.397 121.300 -0.008 0.000 2.257 110 W HA 0.235 4.895 4.660 0.001 0.000 0.337 110 W C -1.360 175.159 176.519 -0.001 0.000 1.321 110 W CA -0.807 56.538 57.345 -0.001 0.000 1.267 110 W CB 0.977 30.450 29.460 0.023 0.000 1.187 110 W HN -0.041 nan 8.180 nan 0.000 0.565 111 P HA 0.024 nan 4.420 nan 0.000 0.262 111 P C 0.365 177.307 177.300 -0.596 0.000 1.304 111 P CA 0.474 62.790 63.100 -1.307 0.000 0.859 111 P CB 0.382 31.153 31.700 -1.548 0.000 1.310 112 N N 0.742 119.248 118.700 -0.323 0.000 2.396 112 N HA -0.041 4.700 4.740 0.000 0.000 0.180 112 N C 1.785 177.169 175.510 -0.210 0.000 1.028 112 N CA 1.197 54.109 53.050 -0.229 0.000 0.893 112 N CB -0.478 37.923 38.487 -0.143 0.000 0.967 112 N HN 0.265 nan 8.380 nan 0.000 0.440 113 G N -0.478 108.215 108.800 -0.178 0.000 3.042 113 G HA2 0.388 4.348 3.960 0.000 0.000 0.212 113 G HA3 0.388 4.348 3.960 0.000 0.000 0.212 113 G C 0.614 175.361 174.900 -0.255 0.000 1.166 113 G CA 0.326 45.349 45.100 -0.128 0.000 0.767 113 G HN 0.499 nan 8.290 nan 0.000 0.546 114 G N -0.547 107.958 108.800 -0.492 0.000 2.758 114 G HA2 0.032 3.992 3.960 0.000 0.000 0.686 114 G HA3 0.032 3.992 3.960 0.000 0.000 0.686 114 G C -0.693 174.040 174.900 -0.279 0.000 1.389 114 G CA -0.071 44.465 45.100 -0.940 0.000 0.845 114 G HN 0.739 nan 8.290 nan 0.000 0.572 115 E N -1.428 118.743 120.200 -0.049 0.000 2.304 115 E HA 0.546 4.896 4.350 0.000 0.000 0.277 115 E C -1.504 175.435 176.600 0.565 0.000 0.898 115 E CA -0.902 55.755 56.400 0.429 0.000 0.764 115 E CB 2.324 32.349 29.700 0.542 0.000 1.216 115 E HN 1.379 nan 8.360 nan 0.000 0.419 116 V N 4.206 124.472 119.914 0.587 0.000 2.407 116 V HA 0.412 4.532 4.120 0.000 0.000 0.291 116 V C -1.493 174.857 176.094 0.426 0.000 1.018 116 V CA -0.537 62.015 62.300 0.420 0.000 0.842 116 V CB 1.634 33.635 31.823 0.297 0.000 0.996 116 V HN 0.711 nan 8.190 nan 0.000 0.426 117 D N 6.692 127.298 120.400 0.344 0.000 2.274 117 D HA 0.388 5.028 4.640 0.000 0.000 0.239 117 D C 0.798 177.228 176.300 0.217 0.000 1.104 117 D CA -0.034 54.143 54.000 0.295 0.000 0.840 117 D CB 2.374 43.309 40.800 0.225 0.000 1.100 117 D HN 0.502 nan 8.370 nan 0.000 0.477 118 I N 1.197 121.860 120.570 0.156 0.000 2.729 118 I HA 0.095 4.265 4.170 0.000 0.000 0.256 118 I C 0.793 176.799 176.117 -0.186 0.000 1.115 118 I CA 0.530 61.860 61.300 0.049 0.000 1.446 118 I CB 0.365 38.362 38.000 -0.006 0.000 1.176 118 I HN 0.141 nan 8.210 nan 0.000 0.446 119 I N 1.057 121.489 120.570 -0.230 0.000 2.436 119 I HA 0.399 4.569 4.170 0.000 0.000 0.289 119 I C -0.607 175.525 176.117 0.025 0.000 1.010 119 I CA -0.296 60.841 61.300 -0.271 0.000 1.098 119 I CB 1.929 39.755 38.000 -0.291 0.000 1.266 119 I HN 0.105 nan 8.210 nan 0.000 0.434 120 E N 3.978 124.215 120.200 0.063 0.000 2.400 120 E HA 0.677 5.027 4.350 0.000 0.000 0.285 120 E C -1.407 175.149 176.600 -0.074 0.000 1.005 120 E CA -0.566 55.921 56.400 0.145 0.000 0.816 120 E CB 2.593 32.424 29.700 0.217 0.000 1.220 120 E HN 0.821 nan 8.360 nan 0.000 0.426 121 G N 0.588 109.293 108.800 -0.159 0.000 2.489 121 G HA2 0.567 4.527 3.960 0.000 0.000 0.305 121 G HA3 0.567 4.527 3.960 0.000 0.000 0.305 121 G C -1.344 173.167 174.900 -0.648 0.000 1.311 121 G CA -0.022 44.645 45.100 -0.722 0.000 0.813 121 G HN 0.873 nan 8.290 nan 0.000 0.480 122 V N -3.193 116.233 119.914 -0.813 0.000 2.971 122 V HA 0.747 4.868 4.120 0.000 0.000 0.309 122 V C 0.062 175.966 176.094 -0.318 0.000 1.130 122 V CA -0.727 61.157 62.300 -0.694 0.000 0.964 122 V CB 1.693 32.715 31.823 -1.335 0.000 1.029 122 V HN 1.131 nan 8.190 nan 0.000 0.427 123 N N 2.159 120.778 118.700 -0.137 0.000 2.721 123 N HA -0.210 4.530 4.740 0.000 0.000 0.249 123 N C 0.159 175.628 175.510 -0.069 0.000 1.072 123 N CA 1.360 54.365 53.050 -0.076 0.000 0.710 123 N CB -1.112 37.301 38.487 -0.123 0.000 0.993 123 N HN 1.131 nan 8.380 nan 0.000 0.547 124 D N -1.970 118.439 120.400 0.014 0.000 3.059 124 D HA -0.178 4.462 4.640 0.000 0.000 0.220 124 D C -0.416 175.930 176.300 0.076 0.000 1.169 124 D CA 0.967 54.992 54.000 0.043 0.000 0.902 124 D CB -0.753 40.020 40.800 -0.045 0.000 1.116 124 D HN 0.471 nan 8.370 nan 0.000 0.417 125 Q N 0.589 120.402 119.800 0.022 0.000 2.423 125 Q HA 0.337 4.677 4.340 0.000 0.000 0.235 125 Q C 0.218 176.175 176.000 -0.072 0.000 1.100 125 Q CA 0.067 55.838 55.803 -0.054 0.000 0.908 125 Q CB 1.070 29.731 28.738 -0.129 0.000 1.312 125 Q HN 0.057 nan 8.270 nan 0.000 0.497 126 S N 4.179 119.911 115.700 0.054 0.000 2.584 126 S HA 0.330 4.801 4.470 0.000 0.000 0.270 126 S C -1.591 172.989 174.600 -0.034 0.000 1.346 126 S CA -0.631 57.599 58.200 0.049 0.000 1.018 126 S CB 0.263 63.523 63.200 0.100 0.000 0.899 126 S HN 0.473 nan 8.310 nan 0.000 0.542 127 P HA 0.271 nan 4.420 nan 0.000 0.284 127 P C -0.699 176.520 177.300 -0.135 0.000 1.292 127 P CA -0.749 62.339 63.100 -0.019 0.000 0.800 127 P CB 0.367 32.074 31.700 0.013 0.000 1.188 128 N N -0.871 117.793 118.700 -0.060 0.000 2.441 128 N HA 0.307 5.048 4.740 0.000 0.000 0.251 128 N C -0.838 174.642 175.510 -0.050 0.000 1.242 128 N CA 0.003 52.990 53.050 -0.104 0.000 0.898 128 N CB 0.038 38.552 38.487 0.046 0.000 1.100 128 N HN 0.489 nan 8.380 nan 0.000 0.443 129 A N 2.853 125.646 122.820 -0.044 0.000 2.330 129 A HA 0.684 5.004 4.320 0.000 0.000 0.327 129 A C -0.733 176.919 177.584 0.114 0.000 1.155 129 A CA -0.619 51.455 52.037 0.062 0.000 0.803 129 A CB 0.563 19.627 19.000 0.107 0.000 1.208 129 A HN 0.713 nan 8.150 nan 0.000 0.477 130 M N 1.818 121.522 119.600 0.174 0.000 2.253 130 M HA 0.519 4.999 4.480 0.000 0.000 0.314 130 M C -0.810 175.690 176.300 0.334 0.000 1.019 130 M CA 0.172 55.626 55.300 0.255 0.000 0.932 130 M CB 2.576 35.364 32.600 0.314 0.000 1.606 130 M HN 0.642 nan 8.290 nan 0.000 0.430 131 T N 3.610 118.296 114.554 0.221 0.000 2.956 131 T HA 0.635 4.985 4.350 0.000 0.000 0.312 131 T C -0.896 173.751 174.700 -0.088 0.000 1.151 131 T CA -0.795 61.346 62.100 0.069 0.000 1.024 131 T CB 1.419 70.328 68.868 0.068 0.000 1.140 131 T HN 0.474 nan 8.240 nan 0.000 0.473 132 L N 3.022 124.038 121.223 -0.346 0.000 2.325 132 L HA 0.584 4.924 4.340 0.000 0.000 0.278 132 L C -0.080 176.681 176.870 -0.182 0.000 1.023 132 L CA -0.990 53.745 54.840 -0.175 0.000 0.811 132 L CB 1.046 42.931 42.059 -0.290 0.000 1.249 132 L HN 0.593 nan 8.230 nan 0.000 0.431 133 H N 1.421 120.488 119.070 -0.006 0.000 2.589 133 H HA 0.481 5.037 4.556 0.000 0.000 0.335 133 H C -0.558 174.624 175.328 -0.244 0.000 1.019 133 H CA -0.448 55.561 56.048 -0.065 0.000 1.213 133 H CB 2.290 32.105 29.762 0.089 0.000 1.472 133 H HN 0.700 nan 8.280 nan 0.000 0.508 134 T N 0.134 114.576 114.554 -0.188 0.000 2.804 134 T HA 0.570 4.920 4.350 0.000 0.000 0.290 134 T C 0.687 175.248 174.700 -0.231 0.000 1.099 134 T CA -0.726 61.216 62.100 -0.264 0.000 1.011 134 T CB 1.721 70.484 68.868 -0.175 0.000 1.291 134 T HN 0.521 nan 8.240 nan 0.000 0.523 135 G N -0.157 108.555 108.800 -0.147 0.000 2.494 135 G HA2 0.567 4.527 3.960 0.000 0.000 0.270 135 G HA3 0.567 4.527 3.960 0.000 0.000 0.270 135 G C 0.374 175.286 174.900 0.020 0.000 1.423 135 G CA -0.516 44.528 45.100 -0.093 0.000 1.055 135 G HN 1.191 nan 8.290 nan 0.000 0.536 136 A N -1.104 121.730 122.820 0.023 0.000 2.466 136 A HA 0.401 4.721 4.320 0.000 0.000 0.238 136 A C 0.981 178.650 177.584 0.141 0.000 1.074 136 A CA 0.780 52.842 52.037 0.042 0.000 0.774 136 A CB -0.230 18.780 19.000 0.015 0.000 1.015 136 A HN 1.625 nan 8.150 nan 0.000 0.498 137 N N -1.785 116.951 118.700 0.061 0.000 2.753 137 N HA -0.165 4.575 4.740 0.000 0.000 0.252 137 N C -0.974 174.512 175.510 -0.040 0.000 1.071 137 N CA 1.040 54.125 53.050 0.058 0.000 0.690 137 N CB -1.627 36.926 38.487 0.109 0.000 0.906 137 N HN 1.244 nan 8.380 nan 0.000 0.552 138 c N 1.119 119.621 118.600 -0.164 0.000 2.789 138 c HA 0.897 5.467 4.570 0.000 0.000 0.367 138 c C -0.150 173.842 174.090 -0.164 0.000 1.062 138 c CA 0.386 56.527 56.329 -0.313 0.000 1.297 138 c CB 0.076 42.199 42.510 -0.645 0.000 1.794 138 c HN 0.729 nan 8.230 nan 0.000 0.474 139 A N 7.003 129.758 122.820 -0.109 0.000 2.532 139 A HA 1.009 5.329 4.320 0.000 0.000 0.290 139 A C -1.169 176.384 177.584 -0.051 0.000 1.143 139 A CA -0.578 51.417 52.037 -0.069 0.000 0.728 139 A CB 1.588 20.555 19.000 -0.055 0.000 1.317 139 A HN 0.698 nan 8.150 nan 0.000 0.414 140 M N 1.468 121.044 119.600 -0.039 0.000 2.535 140 M HA 0.437 4.918 4.480 0.000 0.000 0.314 140 M C -2.639 173.620 176.300 -0.069 0.000 1.153 140 M CA -2.383 52.887 55.300 -0.050 0.000 0.924 140 M CB 1.174 33.765 32.600 -0.015 0.000 1.710 140 M HN 0.428 nan 8.290 nan 0.000 0.451 141 P HA 0.196 nan 4.420 nan 0.000 0.271 141 P C 0.220 177.472 177.300 -0.080 0.000 1.218 141 P CA -0.062 62.992 63.100 -0.075 0.000 0.780 141 P CB 0.393 32.047 31.700 -0.076 0.000 0.901 142 A N 1.976 124.759 122.820 -0.062 0.000 1.978 142 A HA -0.066 4.254 4.320 0.000 0.000 0.220 142 A C 1.293 178.836 177.584 -0.068 0.000 1.170 142 A CA 1.582 53.581 52.037 -0.064 0.000 0.636 142 A CB -0.593 18.380 19.000 -0.045 0.000 0.810 142 A HN 0.576 nan 8.150 nan 0.000 0.448 143 S N -0.283 115.386 115.700 -0.052 0.000 2.561 143 S HA 0.617 5.087 4.470 0.000 0.000 0.303 143 S C -0.611 173.970 174.600 -0.031 0.000 1.110 143 S CA -0.815 57.362 58.200 -0.038 0.000 1.034 143 S CB 0.687 63.876 63.200 -0.017 0.000 1.010 143 S HN 0.686 nan 8.310 nan 0.000 0.482 144 R N 2.042 122.531 120.500 -0.018 0.000 2.716 144 R HA 0.386 4.726 4.340 0.000 0.000 0.271 144 R C -1.527 174.836 176.300 0.104 0.000 1.028 144 R CA -0.701 55.431 56.100 0.053 0.000 0.883 144 R CB 0.015 30.313 30.300 -0.003 0.000 1.250 144 R HN 0.471 nan 8.270 nan 0.000 0.465 145 T N 3.498 118.153 114.554 0.169 0.000 2.751 145 T HA 0.416 4.766 4.350 0.000 0.000 0.290 145 T C 0.287 174.963 174.700 -0.040 0.000 0.919 145 T CA 0.162 62.275 62.100 0.021 0.000 1.136 145 T CB -0.426 68.401 68.868 -0.068 0.000 0.875 145 T HN 0.489 nan 8.240 nan 0.000 0.532 146 M N 0.827 120.394 119.600 -0.054 0.000 2.895 146 M HA 0.391 4.871 4.480 0.000 0.000 0.271 146 M C 0.638 176.899 176.300 -0.064 0.000 1.174 146 M CA -0.997 54.243 55.300 -0.100 0.000 0.816 146 M CB 1.287 33.830 32.600 -0.095 0.000 1.647 146 M HN 0.273 nan 8.290 nan 0.000 0.506 147 T N -2.111 112.403 114.554 -0.066 0.000 3.057 147 T HA 0.346 4.696 4.350 0.000 0.000 0.254 147 T C 0.840 175.542 174.700 0.004 0.000 1.094 147 T CA 0.683 62.769 62.100 -0.023 0.000 1.088 147 T CB -0.299 68.558 68.868 -0.019 0.000 0.934 147 T HN 0.901 nan 8.240 nan 0.000 0.497 148 G N 0.359 109.155 108.800 -0.007 0.000 2.588 148 G HA2 0.456 4.416 3.960 0.000 0.000 0.281 148 G HA3 0.456 4.416 3.960 0.000 0.000 0.281 148 G C -1.160 173.771 174.900 0.052 0.000 1.236 148 G CA -0.789 44.329 45.100 0.030 0.000 0.969 148 G HN 0.640 nan 8.290 nan 0.000 0.504 149 H N -0.653 118.401 119.070 -0.026 0.000 2.511 149 H HA 0.616 5.172 4.556 0.000 0.000 0.328 149 H C 0.248 175.556 175.328 -0.032 0.000 1.044 149 H CA -0.252 55.779 56.048 -0.028 0.000 1.212 149 H CB 0.938 30.691 29.762 -0.016 0.000 1.428 149 H HN 0.607 nan 8.280 nan 0.000 0.483 150 A N 4.065 126.586 122.820 -0.498 0.000 2.477 150 A HA 0.324 4.645 4.320 0.000 0.000 0.246 150 A C 1.108 178.383 177.584 -0.515 0.000 1.078 150 A CA 0.386 52.189 52.037 -0.389 0.000 0.770 150 A CB -0.045 18.785 19.000 -0.284 0.000 1.011 150 A HN 0.989 nan 8.150 nan 0.000 0.494 151 T N 1.057 115.477 114.554 -0.223 0.000 3.507 151 T HA 0.148 4.498 4.350 0.000 0.000 0.197 151 T C 0.465 175.105 174.700 -0.101 0.000 0.847 151 T CA 0.339 62.363 62.100 -0.127 0.000 1.531 151 T CB -0.665 68.182 68.868 -0.036 0.000 1.834 151 T HN 0.602 nan 8.240 nan 0.000 0.433 152 N N 1.819 120.473 118.700 -0.076 0.000 2.499 152 N HA 0.394 5.134 4.740 0.000 0.000 0.281 152 N C -0.033 175.441 175.510 -0.060 0.000 1.098 152 N CA -0.506 52.500 53.050 -0.072 0.000 0.979 152 N CB 0.623 39.059 38.487 -0.086 0.000 1.121 152 N HN 0.308 nan 8.380 nan 0.000 0.466 153 N N 0.686 119.352 118.700 -0.058 0.000 2.184 153 N HA 0.006 4.746 4.740 0.000 0.000 0.206 153 N C -0.795 174.688 175.510 -0.045 0.000 1.151 153 N CA 0.076 53.099 53.050 -0.045 0.000 0.878 153 N CB 0.031 38.484 38.487 -0.057 0.000 1.014 153 N HN 0.509 nan 8.380 nan 0.000 0.512 154 N N 0.644 119.309 118.700 -0.058 0.000 2.437 154 N HA 0.104 4.844 4.740 0.000 0.000 0.259 154 N C 0.623 176.079 175.510 -0.090 0.000 0.983 154 N CA -0.378 52.632 53.050 -0.066 0.000 0.937 154 N CB 0.645 39.097 38.487 -0.059 0.000 1.122 154 N HN -0.075 nan 8.380 nan 0.000 0.499 155 c N 1.102 119.640 118.600 -0.103 0.000 2.539 155 c HA 0.106 4.677 4.570 0.000 0.000 0.268 155 c C 0.740 174.746 174.090 -0.140 0.000 1.395 155 c CA -0.413 55.831 56.329 -0.141 0.000 1.757 155 c CB -1.293 41.131 42.510 -0.143 0.000 1.851 155 c HN 0.695 nan 8.230 nan 0.000 0.545 156 D N 1.474 121.808 120.400 -0.110 0.000 2.363 156 D HA 0.100 4.740 4.640 0.000 0.000 0.263 156 D C 1.349 177.605 176.300 -0.074 0.000 1.258 156 D CA 0.168 54.113 54.000 -0.092 0.000 0.907 156 D CB 0.978 41.741 40.800 -0.063 0.000 1.107 156 D HN 0.255 nan 8.370 nan 0.000 0.495 157 V N 1.898 121.765 119.914 -0.079 0.000 2.759 157 V HA -0.179 3.942 4.120 0.000 0.000 0.256 157 V C 1.340 177.439 176.094 0.009 0.000 1.080 157 V CA 1.543 63.839 62.300 -0.007 0.000 1.101 157 V CB -0.886 30.953 31.823 0.026 0.000 0.698 157 V HN 0.422 nan 8.190 nan 0.000 0.477 158 N N 1.411 120.098 118.700 -0.022 0.000 2.409 158 N HA -0.042 4.699 4.740 0.000 0.000 0.179 158 N C 1.454 176.962 175.510 -0.002 0.000 1.032 158 N CA 1.419 54.468 53.050 -0.003 0.000 0.898 158 N CB -0.052 38.425 38.487 -0.016 0.000 0.971 158 N HN 0.782 nan 8.380 nan 0.000 0.441 159 T N -3.191 111.354 114.554 -0.015 0.000 3.058 159 T HA 0.090 4.440 4.350 0.000 0.000 0.278 159 T C 0.288 174.974 174.700 -0.023 0.000 0.974 159 T CA -0.337 61.753 62.100 -0.016 0.000 0.893 159 T CB 0.137 68.993 68.868 -0.019 0.000 1.138 159 T HN 0.093 nan 8.240 nan 0.000 0.529 160 D N 0.892 121.275 120.400 -0.028 0.000 2.462 160 D HA 0.302 4.943 4.640 0.000 0.000 0.221 160 D C 1.484 177.762 176.300 -0.036 0.000 1.173 160 D CA -0.034 53.942 54.000 -0.041 0.000 0.831 160 D CB -0.377 40.385 40.800 -0.064 0.000 1.001 160 D HN 0.440 nan 8.370 nan 0.000 0.499 161 G N 1.546 110.336 108.800 -0.017 0.000 2.160 161 G HA2 -0.424 3.536 3.960 0.000 0.000 0.251 161 G HA3 -0.424 3.536 3.960 0.000 0.000 0.251 161 G C 0.670 175.571 174.900 0.002 0.000 1.008 161 G CA 0.250 45.343 45.100 -0.012 0.000 0.724 161 G HN 0.599 nan 8.290 nan 0.000 0.514 162 N N -1.712 117.008 118.700 0.033 0.000 2.776 162 N HA -0.210 4.530 4.740 0.000 0.000 0.250 162 N C 1.524 177.082 175.510 0.080 0.000 1.112 162 N CA 2.810 55.924 53.050 0.106 0.000 0.733 162 N CB -1.380 37.190 38.487 0.138 0.000 1.097 162 N HN 1.314 nan 8.380 nan 0.000 0.558 163 T N -3.889 110.644 114.554 -0.036 0.000 3.009 163 T HA 0.441 4.791 4.350 0.000 0.000 0.258 163 T C 1.323 175.856 174.700 -0.277 0.000 1.063 163 T CA 0.998 63.017 62.100 -0.136 0.000 1.139 163 T CB -0.010 68.755 68.868 -0.171 0.000 0.890 163 T HN 1.183 nan 8.240 nan 0.000 0.471 164 G N 0.951 109.547 108.800 -0.341 0.000 2.782 164 G HA2 -0.171 3.789 3.960 0.000 0.000 0.228 164 G HA3 -0.171 3.789 3.960 0.000 0.000 0.228 164 G C -0.089 174.631 174.900 -0.300 0.000 1.372 164 G CA -0.579 44.184 45.100 -0.562 0.000 0.862 164 G HN 1.534 nan 8.290 nan 0.000 0.547 165 c N -0.098 118.364 118.600 -0.230 0.000 2.255 165 c HA 0.920 5.490 4.570 0.000 0.000 0.326 165 c C 0.989 175.117 174.090 0.063 0.000 1.258 165 c CA 0.177 56.470 56.329 -0.060 0.000 1.676 165 c CB 0.388 42.903 42.510 0.009 0.000 2.314 165 c HN 1.977 nan 8.230 nan 0.000 0.509 166 G N 2.032 110.871 108.800 0.065 0.000 2.511 166 G HA2 0.744 4.704 3.960 0.000 0.000 0.318 166 G HA3 0.744 4.704 3.960 0.000 0.000 0.318 166 G C -1.408 173.554 174.900 0.103 0.000 1.210 166 G CA -0.691 44.478 45.100 0.115 0.000 0.969 166 G HN 0.928 nan 8.290 nan 0.000 0.484 167 V N 1.047 121.035 119.914 0.124 0.000 2.686 167 V HA 0.381 4.501 4.120 0.000 0.000 0.306 167 V C -0.894 175.242 176.094 0.070 0.000 1.065 167 V CA -0.943 61.374 62.300 0.028 0.000 0.894 167 V CB 1.898 33.686 31.823 -0.059 0.000 1.004 167 V HN 0.704 nan 8.190 nan 0.000 0.424 168 Q N 2.628 122.471 119.800 0.072 0.000 2.256 168 Q HA 0.642 4.982 4.340 0.000 0.000 0.254 168 Q C 0.196 176.247 176.000 0.085 0.000 0.916 168 Q CA -0.287 55.567 55.803 0.086 0.000 0.932 168 Q CB 2.124 30.929 28.738 0.112 0.000 1.207 168 Q HN 0.908 nan 8.270 nan 0.000 0.426 169 A N 4.617 127.484 122.820 0.078 0.000 2.445 169 A HA 0.238 4.558 4.320 0.000 0.000 0.242 169 A C -1.301 176.330 177.584 0.078 0.000 1.075 169 A CA -0.836 51.255 52.037 0.089 0.000 0.777 169 A CB -0.058 18.998 19.000 0.094 0.000 1.013 169 A HN 0.522 nan 8.150 nan 0.000 0.493 170 P HA 0.021 nan 4.420 nan 0.000 0.236 170 P C 0.441 177.784 177.300 0.072 0.000 1.177 170 P CA 1.169 64.309 63.100 0.067 0.000 0.773 170 P CB -0.105 31.631 31.700 0.060 0.000 0.878 171 T N -4.769 109.848 114.554 0.105 0.000 2.885 171 T HA 0.681 5.031 4.350 0.000 0.000 0.285 171 T C 1.202 175.966 174.700 0.106 0.000 1.019 171 T CA -0.333 61.836 62.100 0.115 0.000 1.010 171 T CB 2.008 70.979 68.868 0.171 0.000 1.022 171 T HN -0.089 nan 8.240 nan 0.000 0.466 172 A N 2.485 125.360 122.820 0.092 0.000 1.972 172 A HA -0.085 4.236 4.320 0.000 0.000 0.219 172 A C 2.002 179.659 177.584 0.121 0.000 1.169 172 A CA 1.691 53.780 52.037 0.086 0.000 0.635 172 A CB -1.061 17.977 19.000 0.064 0.000 0.810 172 A HN 0.964 nan 8.150 nan 0.000 0.446 173 N N 0.663 119.461 118.700 0.163 0.000 2.515 173 N HA -0.071 4.669 4.740 0.000 0.000 0.191 173 N C 1.087 176.777 175.510 0.299 0.000 1.182 173 N CA 1.289 54.476 53.050 0.227 0.000 0.879 173 N CB -0.873 37.745 38.487 0.217 0.000 0.984 173 N HN 0.441 nan 8.380 nan 0.000 0.453 174 S N -2.240 113.494 115.700 0.057 0.000 2.515 174 S HA -0.023 4.447 4.470 0.000 0.000 0.231 174 S C 0.123 174.648 174.600 -0.125 0.000 0.987 174 S CA -0.030 57.886 58.200 -0.473 0.000 0.936 174 S CB -0.493 62.490 63.200 -0.362 0.000 0.766 174 S HN 0.468 nan 8.310 nan 0.000 0.528 175 Y N -0.282 119.952 120.300 -0.110 0.000 2.581 175 Y HA 0.498 5.049 4.550 0.000 0.000 0.337 175 Y C 0.418 176.245 175.900 -0.120 0.000 1.108 175 Y CA -0.015 57.945 58.100 -0.234 0.000 1.033 175 Y CB 0.907 39.248 38.460 -0.199 0.000 1.318 175 Y HN 0.444 nan 8.280 nan 0.000 0.459 176 G N 3.775 111.983 108.800 -0.987 0.000 2.598 176 G HA2 -0.253 3.707 3.960 0.000 0.000 0.244 176 G HA3 -0.253 3.707 3.960 0.000 0.000 0.244 176 G C -2.125 172.610 174.900 -0.276 0.000 1.302 176 G CA -0.282 44.458 45.100 -0.600 0.000 0.903 176 G HN 0.554 nan 8.290 nan 0.000 0.575 177 P HA -0.090 nan 4.420 nan 0.000 0.216 177 P C 2.177 179.447 177.300 -0.049 0.000 1.150 177 P CA 2.492 65.525 63.100 -0.111 0.000 0.843 177 P CB -0.127 31.529 31.700 -0.074 0.000 0.787 178 S N -1.752 113.945 115.700 -0.006 0.000 2.356 178 S HA -0.187 4.283 4.470 0.000 0.000 0.223 178 S C 1.776 176.419 174.600 0.073 0.000 1.032 178 S CA 0.971 59.193 58.200 0.037 0.000 1.005 178 S CB -1.139 62.099 63.200 0.064 0.000 0.867 178 S HN 0.054 nan 8.310 nan 0.000 0.449 179 F N 2.914 122.810 119.950 -0.089 0.000 2.095 179 F HA -0.145 4.383 4.527 0.001 0.000 0.298 179 F C 2.076 177.809 175.800 -0.112 0.000 1.104 179 F CA 2.050 60.006 58.000 -0.073 0.000 1.232 179 F CB -0.537 38.373 39.000 -0.151 0.000 0.987 179 F HN 0.253 nan 8.300 nan 0.000 0.475 180 N N 0.899 119.597 118.700 -0.004 0.000 2.120 180 N HA -0.139 4.601 4.740 0.000 0.000 0.188 180 N C 2.008 177.459 175.510 -0.099 0.000 1.024 180 N CA 1.425 54.374 53.050 -0.168 0.000 0.852 180 N CB -0.916 37.346 38.487 -0.374 0.000 1.003 180 N HN 0.439 nan 8.380 nan 0.000 0.424 181 A N 0.777 123.561 122.820 -0.060 0.000 1.978 181 A HA -0.133 4.187 4.320 0.000 0.000 0.220 181 A C 1.992 179.548 177.584 -0.047 0.000 1.170 181 A CA 1.569 53.586 52.037 -0.032 0.000 0.636 181 A CB -0.554 18.436 19.000 -0.017 0.000 0.810 181 A HN 0.277 nan 8.150 nan 0.000 0.448 182 N N -1.258 117.393 118.700 -0.081 0.000 2.398 182 N HA 0.199 4.940 4.740 0.000 0.000 0.188 182 N C 0.921 176.335 175.510 -0.158 0.000 1.122 182 N CA 1.113 54.108 53.050 -0.092 0.000 0.866 182 N CB 0.084 38.533 38.487 -0.064 0.000 0.970 182 N HN 0.577 nan 8.380 nan 0.000 0.462 183 G N -1.217 107.466 108.800 -0.194 0.000 2.136 183 G HA2 -0.112 3.849 3.960 0.000 0.000 0.242 183 G HA3 -0.112 3.849 3.960 0.000 0.000 0.242 183 G C 0.798 175.457 174.900 -0.403 0.000 0.989 183 G CA 0.424 45.398 45.100 -0.210 0.000 0.682 183 G HN 0.897 nan 8.290 nan 0.000 0.522 184 G N -1.237 107.095 108.800 -0.779 0.000 2.509 184 G HA2 0.452 4.412 3.960 0.000 0.000 0.256 184 G HA3 0.452 4.412 3.960 0.000 0.000 0.256 184 G C 1.157 175.544 174.900 -0.855 0.000 1.152 184 G CA 1.257 45.416 45.100 -1.569 0.000 0.951 184 G HN 2.782 nan 8.290 nan 0.000 0.559 185 G N -3.097 105.436 108.800 -0.445 0.000 2.351 185 G HA2 0.446 4.407 3.960 0.000 0.000 0.279 185 G HA3 0.446 4.407 3.960 0.000 0.000 0.279 185 G C -1.516 173.342 174.900 -0.070 0.000 1.297 185 G CA 0.134 45.067 45.100 -0.278 0.000 0.886 185 G HN 1.230 nan 8.290 nan 0.000 0.493 186 W N 0.050 121.479 121.300 0.214 0.000 2.656 186 W HA 0.642 5.303 4.660 0.001 0.000 0.327 186 W C -1.403 175.302 176.519 0.310 0.000 1.041 186 W CA -0.715 56.802 57.345 0.287 0.000 1.229 186 W CB 1.967 31.503 29.460 0.126 0.000 1.397 186 W HN 0.406 nan 8.180 nan 0.000 0.479 187 Y N 1.328 122.072 120.300 0.741 0.000 2.352 187 Y HA 0.563 5.113 4.550 0.001 0.000 0.339 187 Y C 0.243 176.544 175.900 0.669 0.000 0.992 187 Y CA -0.583 57.918 58.100 0.668 0.000 1.100 187 Y CB 1.884 40.647 38.460 0.505 0.000 1.192 187 Y HN 0.382 nan 8.280 nan 0.000 0.458 188 A N 5.089 128.362 122.820 0.755 0.000 2.371 188 A HA 0.804 5.124 4.320 0.000 0.000 0.311 188 A C -1.290 176.777 177.584 0.806 0.000 1.068 188 A CA -0.780 51.675 52.037 0.698 0.000 0.744 188 A CB 1.609 20.881 19.000 0.453 0.000 1.239 188 A HN 0.632 nan 8.150 nan 0.000 0.435 189 M N 2.471 122.468 119.600 0.663 0.000 2.197 189 M HA 0.389 4.870 4.480 0.000 0.000 0.301 189 M C -1.134 175.388 176.300 0.369 0.000 0.987 189 M CA -0.110 55.510 55.300 0.534 0.000 0.921 189 M CB 1.369 34.226 32.600 0.428 0.000 1.569 189 M HN 0.910 nan 8.290 nan 0.000 0.431 190 E N 4.622 125.094 120.200 0.453 0.000 2.151 190 E HA 0.433 4.783 4.350 0.000 0.000 0.275 190 E C -1.265 175.431 176.600 0.159 0.000 0.936 190 E CA -0.440 56.104 56.400 0.239 0.000 0.777 190 E CB 1.615 31.604 29.700 0.481 0.000 1.108 190 E HN 0.732 nan 8.360 nan 0.000 0.401 191 R N 3.221 123.664 120.500 -0.096 0.000 2.437 191 R HA 0.373 4.713 4.340 0.000 0.000 0.310 191 R C -0.818 175.399 176.300 -0.139 0.000 0.955 191 R CA -0.223 55.810 56.100 -0.112 0.000 0.851 191 R CB 1.454 31.678 30.300 -0.126 0.000 1.161 191 R HN 0.707 nan 8.270 nan 0.000 0.446 192 T N -0.917 113.460 114.554 -0.296 0.000 2.742 192 T HA 0.166 4.516 4.350 0.000 0.000 0.282 192 T C 0.747 175.329 174.700 -0.197 0.000 1.025 192 T CA -0.848 61.090 62.100 -0.270 0.000 1.020 192 T CB 1.290 69.856 68.868 -0.503 0.000 1.317 192 T HN 0.613 nan 8.240 nan 0.000 0.538 193 N N -0.177 118.454 118.700 -0.115 0.000 2.289 193 N HA -0.104 4.636 4.740 0.000 0.000 0.184 193 N C 1.263 176.753 175.510 -0.034 0.000 1.016 193 N CA 1.182 54.210 53.050 -0.037 0.000 0.872 193 N CB -0.069 38.418 38.487 -0.000 0.000 0.973 193 N HN 0.541 nan 8.380 nan 0.000 0.433 194 S N -0.668 114.966 115.700 -0.110 0.000 2.502 194 S HA 0.174 4.644 4.470 0.000 0.000 0.215 194 S C -0.206 174.484 174.600 0.151 0.000 1.009 194 S CA -0.110 58.101 58.200 0.018 0.000 0.908 194 S CB 0.247 63.500 63.200 0.089 0.000 0.801 194 S HN 0.467 nan 8.310 nan 0.000 0.505 195 F N -0.969 119.048 119.950 0.110 0.000 2.807 195 F HA 0.652 5.179 4.527 0.000 0.000 0.316 195 F C -1.909 173.955 175.800 0.107 0.000 1.162 195 F CA -1.807 56.275 58.000 0.136 0.000 0.910 195 F CB 0.574 39.764 39.000 0.316 0.000 1.314 195 F HN -0.230 nan 8.300 nan 0.000 0.454 196 I N 1.939 122.810 120.570 0.502 0.000 2.509 196 I HA 0.509 4.679 4.170 0.000 0.000 0.293 196 I C -0.921 175.539 176.117 0.572 0.000 1.020 196 I CA -0.748 60.813 61.300 0.435 0.000 1.088 196 I CB 2.312 40.401 38.000 0.148 0.000 1.267 196 I HN 0.574 nan 8.210 nan 0.000 0.430 197 K N 4.804 125.463 120.400 0.431 0.000 2.371 197 K HA 0.771 5.091 4.320 0.000 0.000 0.251 197 K C -1.484 175.160 176.600 0.072 0.000 0.934 197 K CA -0.775 55.547 56.287 0.058 0.000 0.798 197 K CB 3.106 35.356 32.500 -0.417 0.000 1.204 197 K HN 0.220 nan 8.250 nan 0.000 0.427 198 V N 2.099 121.993 119.914 -0.033 0.000 2.604 198 V HA 0.449 4.569 4.120 0.000 0.000 0.305 198 V C -0.943 175.175 176.094 0.039 0.000 1.043 198 V CA -0.909 61.518 62.300 0.213 0.000 0.888 198 V CB 1.457 33.489 31.823 0.347 0.000 0.995 198 V HN 0.687 nan 8.190 nan 0.000 0.429 199 W N 3.735 125.216 121.300 0.302 0.000 2.632 199 W HA 0.547 5.207 4.660 0.000 0.000 0.328 199 W C -0.905 175.663 176.519 0.082 0.000 1.044 199 W CA -0.733 56.685 57.345 0.121 0.000 1.225 199 W CB 2.131 31.686 29.460 0.158 0.000 1.396 199 W HN 0.523 nan 8.180 nan 0.000 0.499 200 F N 3.550 123.421 119.950 -0.133 0.000 2.458 200 F HA 0.608 5.135 4.527 0.001 0.000 0.336 200 F C -1.675 173.831 175.800 -0.489 0.000 1.114 200 F CA -1.733 56.026 58.000 -0.403 0.000 0.987 200 F CB 0.700 39.425 39.000 -0.457 0.000 1.130 200 F HN 0.088 nan 8.300 nan 0.000 0.458 201 F N 6.752 126.197 119.950 -0.841 0.000 2.477 201 F HA 0.491 5.019 4.527 0.000 0.000 0.335 201 F C -2.275 172.956 175.800 -0.949 0.000 1.130 201 F CA -2.313 55.261 58.000 -0.710 0.000 0.948 201 F CB 1.476 40.324 39.000 -0.253 0.000 1.154 201 F HN 0.341 nan 8.300 nan 0.000 0.439 202 P HA 0.083 nan 4.420 nan 0.000 0.270 202 P C 0.663 177.966 177.300 0.005 0.000 1.223 202 P CA -0.319 62.605 63.100 -0.293 0.000 0.785 202 P CB 0.876 32.548 31.700 -0.045 0.000 0.923 203 R N 3.124 123.572 120.500 -0.087 0.000 2.117 203 R HA -0.171 4.169 4.340 0.000 0.000 0.243 203 R C 1.334 177.685 176.300 0.084 0.000 1.143 203 R CA 2.059 58.083 56.100 -0.126 0.000 0.968 203 R CB -0.999 29.153 30.300 -0.247 0.000 0.863 203 R HN 0.547 nan 8.270 nan 0.000 0.444 204 N N -0.335 118.396 118.700 0.051 0.000 2.268 204 N HA 0.091 4.832 4.740 0.000 0.000 0.204 204 N C -0.639 174.912 175.510 0.068 0.000 1.124 204 N CA 0.448 53.533 53.050 0.058 0.000 0.838 204 N CB 0.005 38.508 38.487 0.026 0.000 0.994 204 N HN 0.196 nan 8.380 nan 0.000 0.489 205 A N 0.130 123.008 122.820 0.097 0.000 2.488 205 A HA 0.493 4.813 4.320 0.000 0.000 0.249 205 A C 1.442 179.043 177.584 0.029 0.000 1.083 205 A CA 0.085 52.166 52.037 0.073 0.000 0.768 205 A CB -0.032 19.040 19.000 0.120 0.000 1.017 205 A HN 0.351 nan 8.150 nan 0.000 0.496 206 G N 1.071 109.880 108.800 0.015 0.000 2.572 206 G HA2 -0.134 3.826 3.960 0.000 0.000 0.216 206 G HA3 -0.134 3.826 3.960 0.000 0.000 0.216 206 G C 0.779 175.648 174.900 -0.051 0.000 1.133 206 G CA 0.735 45.826 45.100 -0.015 0.000 0.791 206 G HN 1.000 nan 8.290 nan 0.000 0.538 207 N N -0.968 117.708 118.700 -0.040 0.000 2.275 207 N HA 0.220 4.960 4.740 0.000 0.000 0.236 207 N C -0.029 175.328 175.510 -0.255 0.000 1.154 207 N CA -0.497 52.510 53.050 -0.072 0.000 0.866 207 N CB 0.950 39.462 38.487 0.041 0.000 1.093 207 N HN 0.010 nan 8.380 nan 0.000 0.515 208 V N 2.040 121.704 119.914 -0.415 0.000 2.479 208 V HA 0.217 4.337 4.120 0.000 0.000 0.281 208 V C -2.066 173.479 176.094 -0.915 0.000 1.031 208 V CA -1.600 60.118 62.300 -0.970 0.000 1.038 208 V CB 0.414 31.686 31.823 -0.918 0.000 0.981 208 V HN 0.223 nan 8.190 nan 0.000 0.478 209 P HA 0.101 nan 4.420 nan 0.000 0.265 209 P C 0.504 177.390 177.300 -0.691 0.000 1.193 209 P CA 0.335 62.961 63.100 -0.789 0.000 0.765 209 P CB 0.416 31.518 31.700 -0.998 0.000 0.823 210 N N 2.408 120.849 118.700 -0.431 0.000 2.149 210 N HA -0.215 4.525 4.740 0.000 0.000 0.188 210 N C 1.048 176.363 175.510 -0.324 0.000 1.019 210 N CA 1.507 54.352 53.050 -0.342 0.000 0.857 210 N CB -0.234 38.130 38.487 -0.205 0.000 0.997 210 N HN 0.336 nan 8.380 nan 0.000 0.426 211 D N 0.086 120.320 120.400 -0.278 0.000 2.157 211 D HA -0.199 4.441 4.640 0.000 0.000 0.191 211 D C 1.800 177.903 176.300 -0.329 0.000 1.004 211 D CA 1.205 55.087 54.000 -0.197 0.000 0.854 211 D CB -0.207 40.625 40.800 0.052 0.000 0.936 211 D HN 0.442 nan 8.370 nan 0.000 0.446 212 I N 0.201 120.379 120.570 -0.653 0.000 2.339 212 I HA -0.128 4.043 4.170 0.000 0.000 0.245 212 I C 2.383 178.057 176.117 -0.739 0.000 1.096 212 I CA 0.815 61.669 61.300 -0.743 0.000 1.408 212 I CB -0.114 37.213 38.000 -1.122 0.000 1.092 212 I HN -0.070 nan 8.210 nan 0.000 0.423 213 A N -0.453 121.798 122.820 -0.948 0.000 1.929 213 A HA -0.115 4.205 4.320 0.000 0.000 0.216 213 A C 2.336 179.793 177.584 -0.212 0.000 1.176 213 A CA 1.869 53.356 52.037 -0.916 0.000 0.628 213 A CB -0.378 18.055 19.000 -0.944 0.000 0.816 213 A HN 0.349 nan 8.150 nan 0.000 0.444 214 S N -1.878 113.714 115.700 -0.179 0.000 2.524 214 S HA 0.376 4.846 4.470 0.000 0.000 0.215 214 S C 1.132 175.741 174.600 0.015 0.000 0.986 214 S CA 0.502 58.679 58.200 -0.039 0.000 0.911 214 S CB 0.267 63.433 63.200 -0.057 0.000 0.805 214 S HN 1.560 nan 8.310 nan 0.000 0.501 215 G N 4.108 112.916 108.800 0.013 0.000 2.350 215 G HA2 -0.202 3.758 3.960 0.000 0.000 0.298 215 G HA3 -0.202 3.758 3.960 0.000 0.000 0.298 215 G C -2.094 172.878 174.900 0.121 0.000 1.037 215 G CA -0.270 44.897 45.100 0.111 0.000 1.074 215 G HN 0.418 nan 8.290 nan 0.000 0.511 216 P HA 0.450 nan 4.420 nan 0.000 0.273 216 P C 1.005 178.425 177.300 0.199 0.000 1.250 216 P CA 0.380 63.537 63.100 0.096 0.000 0.793 216 P CB 0.768 32.495 31.700 0.045 0.000 1.011 217 A N 0.416 123.334 122.820 0.162 0.000 2.167 217 A HA 0.088 4.408 4.320 0.000 0.000 0.214 217 A C 0.825 178.592 177.584 0.305 0.000 1.151 217 A CA 1.034 53.198 52.037 0.212 0.000 0.735 217 A CB -0.694 18.377 19.000 0.118 0.000 0.802 217 A HN 0.581 nan 8.150 nan 0.000 0.467 218 T N 0.820 115.483 114.554 0.182 0.000 2.807 218 T HA 0.603 4.953 4.350 0.000 0.000 0.279 218 T C -0.350 174.300 174.700 -0.083 0.000 0.993 218 T CA -0.244 61.873 62.100 0.028 0.000 0.970 218 T CB 1.341 70.220 68.868 0.018 0.000 0.950 218 T HN 0.429 nan 8.240 nan 0.000 0.441 219 I N 0.341 120.779 120.570 -0.220 0.000 2.934 219 I HA 0.828 4.998 4.170 0.000 0.000 0.306 219 I C -1.128 174.839 176.117 -0.250 0.000 1.110 219 I CA -1.060 60.098 61.300 -0.236 0.000 1.019 219 I CB 2.503 40.267 38.000 -0.394 0.000 1.227 219 I HN 0.378 nan 8.210 nan 0.000 0.434 220 N N 1.933 120.467 118.700 -0.276 0.000 2.549 220 N HA 0.215 4.955 4.740 0.000 0.000 0.281 220 N C 0.294 175.369 175.510 -0.726 0.000 1.084 220 N CA -0.121 52.712 53.050 -0.361 0.000 0.862 220 N CB 1.697 40.054 38.487 -0.216 0.000 1.333 220 N HN 0.856 nan 8.380 nan 0.000 0.523 221 T N -0.707 113.266 114.554 -0.968 0.000 3.072 221 T HA -0.040 4.310 4.350 0.000 0.000 0.266 221 T C 0.772 175.076 174.700 -0.660 0.000 1.127 221 T CA 0.793 61.970 62.100 -1.538 0.000 1.107 221 T CB 0.005 68.205 68.868 -1.114 0.000 0.910 221 T HN 0.241 nan 8.240 nan 0.000 0.513 222 D N 2.194 122.388 120.400 -0.343 0.000 2.265 222 D HA -0.063 4.577 4.640 0.000 0.000 0.208 222 D C 1.345 177.600 176.300 -0.075 0.000 0.977 222 D CA 0.794 54.710 54.000 -0.139 0.000 0.871 222 D CB -0.258 40.481 40.800 -0.102 0.000 0.925 222 D HN 0.452 nan 8.370 nan 0.000 0.485 223 N N -0.606 118.036 118.700 -0.097 0.000 2.268 223 N HA -0.021 4.719 4.740 0.000 0.000 0.204 223 N C 0.535 176.177 175.510 0.220 0.000 1.124 223 N CA -0.045 53.034 53.050 0.049 0.000 0.838 223 N CB 0.062 38.571 38.487 0.036 0.000 0.994 223 N HN 0.264 nan 8.380 nan 0.000 0.489 224 W N 1.251 122.465 121.300 -0.144 0.000 3.278 224 W HA 0.410 5.070 4.660 0.000 0.000 0.308 224 W C 1.304 177.889 176.519 0.110 0.000 1.253 224 W CA -0.167 57.052 57.345 -0.210 0.000 1.759 224 W CB -0.510 28.523 29.460 -0.712 0.000 1.093 224 W HN 0.001 nan 8.180 nan 0.000 0.648 225 G N 0.374 109.386 108.800 0.352 0.000 2.750 225 G HA2 -0.247 3.714 3.960 0.000 0.000 0.228 225 G HA3 -0.247 3.714 3.960 0.000 0.000 0.228 225 G C -0.012 175.143 174.900 0.424 0.000 1.367 225 G CA -0.415 44.877 45.100 0.319 0.000 0.871 225 G HN -0.074 nan 8.290 nan 0.000 0.560 226 T N 4.287 118.976 114.554 0.225 0.000 2.888 226 T HA 0.485 4.835 4.350 0.000 0.000 0.301 226 T C -1.383 173.312 174.700 -0.009 0.000 1.001 226 T CA 0.328 62.467 62.100 0.064 0.000 1.147 226 T CB 1.215 70.074 68.868 -0.016 0.000 0.931 226 T HN 0.658 nan 8.240 nan 0.000 0.541 227 P HA 0.158 nan 4.420 nan 0.000 0.272 227 P C 0.664 177.706 177.300 -0.430 0.000 1.230 227 P CA -0.295 62.262 63.100 -0.905 0.000 0.788 227 P CB 0.638 31.628 31.700 -1.184 0.000 0.949 228 T N 0.019 114.368 114.554 -0.342 0.000 2.770 228 T HA 0.059 4.410 4.350 0.000 0.000 0.263 228 T C 0.949 175.574 174.700 -0.124 0.000 1.039 228 T CA 1.471 63.495 62.100 -0.125 0.000 1.142 228 T CB -0.228 68.651 68.868 0.018 0.000 0.868 228 T HN 0.665 nan 8.240 nan 0.000 0.435 229 A N 0.535 123.257 122.820 -0.163 0.000 2.371 229 A HA 0.727 5.047 4.320 0.000 0.000 0.311 229 A C -1.440 175.973 177.584 -0.286 0.000 1.068 229 A CA -0.727 51.174 52.037 -0.228 0.000 0.744 229 A CB 1.047 19.991 19.000 -0.093 0.000 1.239 229 A HN 0.447 nan 8.150 nan 0.000 0.435 230 F N 2.038 121.599 119.950 -0.649 0.000 2.539 230 F HA 0.690 5.217 4.527 0.000 0.000 0.318 230 F C -1.754 173.639 175.800 -0.678 0.000 1.135 230 F CA -1.020 56.667 58.000 -0.521 0.000 0.915 230 F CB 1.379 40.148 39.000 -0.386 0.000 1.176 230 F HN 0.497 nan 8.300 nan 0.000 0.440 231 F N 7.450 127.308 119.950 -0.154 0.000 2.451 231 F HA 0.367 4.894 4.527 0.000 0.000 0.367 231 F C -2.248 173.319 175.800 -0.388 0.000 1.100 231 F CA -2.129 55.712 58.000 -0.264 0.000 1.171 231 F CB 0.553 39.517 39.000 -0.059 0.000 1.405 231 F HN 0.232 nan 8.300 nan 0.000 0.482 232 P HA 0.085 nan 4.420 nan 0.000 0.277 232 P C 0.077 177.311 177.300 -0.109 0.000 1.271 232 P CA -0.299 62.513 63.100 -0.480 0.000 0.795 232 P CB 0.937 32.184 31.700 -0.755 0.000 1.101 233 N N -1.771 116.933 118.700 0.006 0.000 2.268 233 N HA -0.024 4.716 4.740 0.000 0.000 0.204 233 N C 0.786 176.303 175.510 0.011 0.000 1.124 233 N CA 0.172 53.242 53.050 0.033 0.000 0.838 233 N CB -1.339 37.196 38.487 0.080 0.000 0.994 233 N HN 0.130 nan 8.380 nan 0.000 0.489 234 T N 0.866 115.406 114.554 -0.023 0.000 2.685 234 T HA -0.167 4.183 4.350 0.000 0.000 0.268 234 T C 0.470 175.163 174.700 -0.012 0.000 1.034 234 T CA 1.897 63.987 62.100 -0.016 0.000 1.149 234 T CB -0.255 68.588 68.868 -0.043 0.000 0.860 234 T HN 0.528 nan 8.240 nan 0.000 0.449 235 N N -0.727 117.958 118.700 -0.026 0.000 2.377 235 N HA 0.380 5.121 4.740 0.000 0.000 0.259 235 N C -1.186 174.302 175.510 -0.037 0.000 1.332 235 N CA -0.206 52.830 53.050 -0.025 0.000 0.877 235 N CB 1.166 39.633 38.487 -0.034 0.000 1.299 235 N HN 0.256 nan 8.380 nan 0.000 0.501 236 c N 0.753 119.336 118.600 -0.027 0.000 2.924 236 c HA 0.196 4.766 4.570 0.000 0.000 0.400 236 c C -1.363 172.747 174.090 0.033 0.000 1.032 236 c CA -1.052 55.238 56.329 -0.064 0.000 1.236 236 c CB 0.378 42.812 42.510 -0.127 0.000 1.660 236 c HN 0.322 nan 8.230 nan 0.000 0.510 237 D N 5.465 125.945 120.400 0.133 0.000 2.367 237 D HA 0.099 4.739 4.640 0.000 0.000 0.255 237 D C 1.426 177.908 176.300 0.303 0.000 1.300 237 D CA -0.089 54.032 54.000 0.202 0.000 0.959 237 D CB 0.453 41.374 40.800 0.202 0.000 1.064 237 D HN 0.551 nan 8.370 nan 0.000 0.509 238 I N 3.124 123.813 120.570 0.198 0.000 2.163 238 I HA -0.185 3.985 4.170 0.000 0.000 0.243 238 I C 2.330 178.635 176.117 0.313 0.000 1.085 238 I CA 1.167 62.609 61.300 0.237 0.000 1.347 238 I CB -1.249 36.805 38.000 0.091 0.000 1.044 238 I HN 0.461 nan 8.210 nan 0.000 0.408 239 G N 0.546 109.461 108.800 0.191 0.000 2.448 239 G HA2 -0.239 3.722 3.960 0.000 0.000 0.219 239 G HA3 -0.239 3.722 3.960 0.000 0.000 0.219 239 G C 1.707 176.708 174.900 0.169 0.000 1.127 239 G CA 1.129 46.329 45.100 0.167 0.000 0.766 239 G HN 0.544 nan 8.290 nan 0.000 0.552 240 S N -1.023 114.767 115.700 0.151 0.000 2.527 240 S HA 0.065 4.535 4.470 0.000 0.000 0.222 240 S C 1.595 176.116 174.600 -0.132 0.000 0.985 240 S CA 0.333 58.538 58.200 0.008 0.000 0.921 240 S CB -0.364 62.807 63.200 -0.048 0.000 0.772 240 S HN 0.549 nan 8.310 nan 0.000 0.529 241 H N -0.725 118.402 119.070 0.095 0.000 2.652 241 H HA 0.401 4.957 4.556 0.000 0.000 0.274 241 H C -0.917 174.291 175.328 -0.199 0.000 1.021 241 H CA 0.003 56.032 56.048 -0.032 0.000 1.187 241 H CB 0.316 30.069 29.762 -0.015 0.000 1.505 241 H HN 0.394 nan 8.280 nan 0.000 0.530 242 F N 1.644 121.650 119.950 0.094 0.000 2.551 242 F HA 0.195 4.723 4.527 0.001 0.000 0.316 242 F C 0.127 175.961 175.800 0.057 0.000 1.089 242 F CA -1.053 56.996 58.000 0.081 0.000 0.915 242 F CB 1.893 40.958 39.000 0.107 0.000 1.186 242 F HN 0.069 nan 8.300 nan 0.000 0.456 243 D N 0.972 121.486 120.400 0.190 0.000 2.720 243 D HA 0.634 5.274 4.640 0.000 0.000 0.232 243 D C -0.828 175.557 176.300 0.142 0.000 1.173 243 D CA -0.855 53.222 54.000 0.128 0.000 1.082 243 D CB 0.140 40.971 40.800 0.052 0.000 1.235 243 D HN 0.537 nan 8.370 nan 0.000 0.636 244 A N -0.165 122.700 122.820 0.074 0.000 2.444 244 A HA 0.413 4.733 4.320 0.000 0.000 0.273 244 A C -0.474 177.137 177.584 0.046 0.000 1.136 244 A CA -0.305 51.758 52.037 0.044 0.000 0.799 244 A CB -0.816 18.171 19.000 -0.022 0.000 1.081 244 A HN 0.419 nan 8.150 nan 0.000 0.509 245 N N 1.914 120.666 118.700 0.087 0.000 2.370 245 N HA 0.321 5.061 4.740 0.000 0.000 0.303 245 N C -0.585 174.963 175.510 0.064 0.000 1.103 245 N CA -0.538 52.574 53.050 0.104 0.000 0.848 245 N CB 1.182 39.806 38.487 0.228 0.000 1.235 245 N HN 0.707 nan 8.380 nan 0.000 0.496 246 N N 0.741 119.436 118.700 -0.009 0.000 2.493 246 N HA 0.365 5.106 4.740 0.000 0.000 0.275 246 N C -0.270 175.225 175.510 -0.025 0.000 1.186 246 N CA -0.257 52.762 53.050 -0.051 0.000 0.978 246 N CB 1.609 39.989 38.487 -0.177 0.000 1.184 246 N HN 0.360 nan 8.380 nan 0.000 0.487 247 I N 1.919 122.494 120.570 0.008 0.000 2.365 247 I HA 0.307 4.477 4.170 0.000 0.000 0.291 247 I C 0.060 176.126 176.117 -0.085 0.000 1.004 247 I CA -0.247 61.095 61.300 0.071 0.000 1.311 247 I CB 0.682 38.868 38.000 0.311 0.000 1.401 247 I HN 0.229 nan 8.210 nan 0.000 0.491 248 I N 7.253 127.664 120.570 -0.265 0.000 2.509 248 I HA 0.491 4.661 4.170 0.000 0.000 0.293 248 I C -0.622 175.378 176.117 -0.195 0.000 1.020 248 I CA -0.610 60.450 61.300 -0.400 0.000 1.088 248 I CB 2.188 39.582 38.000 -1.011 0.000 1.267 248 I HN 0.377 nan 8.210 nan 0.000 0.430 249 I N 6.524 127.025 120.570 -0.114 0.000 2.499 249 I HA 0.414 4.584 4.170 0.000 0.000 0.288 249 I C -0.800 175.239 176.117 -0.129 0.000 1.048 249 I CA -0.483 60.700 61.300 -0.195 0.000 1.062 249 I CB 1.784 39.494 38.000 -0.483 0.000 1.238 249 I HN 0.669 nan 8.210 nan 0.000 0.426 250 N N 6.170 124.919 118.700 0.081 0.000 2.853 250 N HA 0.610 5.350 4.740 0.000 0.000 0.258 250 N C -1.997 173.714 175.510 0.334 0.000 1.444 250 N CA -0.749 52.392 53.050 0.151 0.000 0.837 250 N CB 2.931 41.472 38.487 0.090 0.000 1.489 250 N HN 0.448 nan 8.380 nan 0.000 0.529 251 L N 0.037 121.403 121.223 0.238 0.000 2.482 251 L HA 0.530 4.871 4.340 0.000 0.000 0.269 251 L C -0.714 176.010 176.870 -0.244 0.000 0.967 251 L CA 0.098 54.953 54.840 0.024 0.000 0.851 251 L CB 1.658 43.733 42.059 0.027 0.000 1.242 251 L HN 0.888 nan 8.230 nan 0.000 0.404 252 T N 3.542 117.850 114.554 -0.411 0.000 2.919 252 T HA 0.790 5.140 4.350 0.000 0.000 0.282 252 T C -1.133 173.119 174.700 -0.747 0.000 1.020 252 T CA -0.243 61.501 62.100 -0.594 0.000 0.994 252 T CB 0.670 69.301 68.868 -0.395 0.000 1.180 252 T HN 0.318 nan 8.240 nan 0.000 0.566 253 F N 0.305 120.261 119.950 0.010 0.000 2.565 253 F HA 0.569 5.096 4.527 0.000 0.000 0.313 253 F C 1.008 176.875 175.800 0.111 0.000 1.091 253 F CA -0.662 57.378 58.000 0.067 0.000 0.915 253 F CB 0.720 39.681 39.000 -0.065 0.000 1.208 253 F HN 0.851 nan 8.300 nan 0.000 0.453 254 c N 0.563 119.347 118.600 0.307 0.000 0.168 254 c HA 0.153 4.723 4.570 0.000 0.000 0.017 254 c C 1.308 175.560 174.090 0.270 0.000 0.171 254 c CA 0.094 56.523 56.329 0.167 0.000 0.499 254 c CB -1.717 40.828 42.510 0.058 0.000 3.212 254 c HN 2.020 nan 8.230 nan 0.000 1.118 255 G N -0.154 108.778 108.800 0.220 0.000 2.642 255 G HA2 -0.103 3.857 3.960 0.000 0.000 0.231 255 G HA3 -0.103 3.857 3.960 0.000 0.000 0.231 255 G C -0.106 174.989 174.900 0.325 0.000 1.338 255 G CA 0.949 46.241 45.100 0.320 0.000 0.883 255 G HN 1.047 nan 8.290 nan 0.000 0.570 256 D N -1.151 119.516 120.400 0.444 0.000 2.219 256 D HA -0.016 4.624 4.640 0.000 0.000 0.205 256 D C 1.736 178.166 176.300 0.216 0.000 0.970 256 D CA 1.943 56.130 54.000 0.311 0.000 0.851 256 D CB 0.021 41.035 40.800 0.357 0.000 0.943 256 D HN 0.391 nan 8.370 nan 0.000 0.488 257 W N 1.459 122.635 121.300 -0.207 0.000 2.848 257 W HA 0.326 4.986 4.660 0.000 0.000 0.288 257 W C 2.227 178.489 176.519 -0.428 0.000 1.060 257 W CA 1.121 58.153 57.345 -0.521 0.000 1.712 257 W CB -0.933 27.862 29.460 -1.108 0.000 1.155 257 W HN -0.105 nan 8.180 nan 0.000 0.540 258 A N 0.611 123.121 122.820 -0.518 0.000 2.019 258 A HA 0.019 4.339 4.320 0.000 0.000 0.219 258 A C 2.111 179.674 177.584 -0.036 0.000 1.164 258 A CA 1.947 53.769 52.037 -0.358 0.000 0.644 258 A CB -1.380 17.477 19.000 -0.240 0.000 0.805 258 A HN 0.422 nan 8.150 nan 0.000 0.449 259 G N -1.100 107.707 108.800 0.011 0.000 2.712 259 G HA2 0.129 4.090 3.960 0.000 0.000 0.212 259 G HA3 0.129 4.090 3.960 0.000 0.000 0.212 259 G C 0.650 175.545 174.900 -0.008 0.000 1.142 259 G CA -0.221 44.861 45.100 -0.030 0.000 0.789 259 G HN 0.630 nan 8.290 nan 0.000 0.535 260 Q N 0.176 120.009 119.800 0.054 0.000 2.286 260 Q HA 0.342 4.682 4.340 0.000 0.000 0.290 260 Q C 1.582 177.637 176.000 0.092 0.000 1.049 260 Q CA -0.054 55.789 55.803 0.067 0.000 0.923 260 Q CB 1.261 30.049 28.738 0.084 0.000 1.183 260 Q HN 0.199 nan 8.270 nan 0.000 0.383 261 A N 2.740 125.605 122.820 0.075 0.000 1.892 261 A HA -0.263 4.057 4.320 0.000 0.000 0.218 261 A C 2.193 179.849 177.584 0.119 0.000 1.188 261 A CA 2.202 54.304 52.037 0.110 0.000 0.631 261 A CB -0.759 18.283 19.000 0.071 0.000 0.822 261 A HN 0.868 nan 8.150 nan 0.000 0.447 262 S N -0.096 115.651 115.700 0.077 0.000 2.382 262 S HA -0.112 4.359 4.470 0.000 0.000 0.228 262 S C 1.872 176.506 174.600 0.057 0.000 1.027 262 S CA 1.497 59.730 58.200 0.055 0.000 0.991 262 S CB -0.698 62.525 63.200 0.039 0.000 0.823 262 S HN 0.501 nan 8.310 nan 0.000 0.469 263 I N -0.122 120.498 120.570 0.083 0.000 2.277 263 I HA 0.011 4.181 4.170 0.000 0.000 0.243 263 I C 2.369 178.523 176.117 0.062 0.000 1.094 263 I CA 1.242 62.585 61.300 0.073 0.000 1.393 263 I CB -0.422 37.644 38.000 0.110 0.000 1.078 263 I HN 0.243 nan 8.210 nan 0.000 0.417 264 F N 2.535 122.452 119.950 -0.055 0.000 2.075 264 F HA -0.238 4.289 4.527 0.001 0.000 0.297 264 F C 2.378 178.130 175.800 -0.079 0.000 1.113 264 F CA 1.804 59.758 58.000 -0.076 0.000 1.218 264 F CB -0.415 38.554 39.000 -0.052 0.000 0.984 264 F HN 0.062 nan 8.300 nan 0.000 0.472 265 N N 0.465 119.169 118.700 0.006 0.000 2.188 265 N HA -0.092 4.649 4.740 0.000 0.000 0.184 265 N C 2.101 177.537 175.510 -0.124 0.000 1.018 265 N CA 1.274 54.264 53.050 -0.101 0.000 0.858 265 N CB -1.189 37.307 38.487 0.015 0.000 0.989 265 N HN 0.464 nan 8.380 nan 0.000 0.426 266 G N 0.418 109.175 108.800 -0.071 0.000 2.470 266 G HA2 -0.120 3.840 3.960 0.000 0.000 0.220 266 G HA3 -0.120 3.840 3.960 0.000 0.000 0.220 266 G C 1.350 176.187 174.900 -0.105 0.000 1.121 266 G CA 0.834 45.894 45.100 -0.068 0.000 0.766 266 G HN 0.422 nan 8.290 nan 0.000 0.553 267 A N -0.285 122.439 122.820 -0.160 0.000 2.238 267 A HA 0.470 4.790 4.320 0.000 0.000 0.208 267 A C 1.956 179.403 177.584 -0.227 0.000 1.177 267 A CA 1.217 53.141 52.037 -0.188 0.000 0.804 267 A CB -0.470 18.397 19.000 -0.221 0.000 0.823 267 A HN 1.540 nan 8.150 nan 0.000 0.482 268 G N -2.010 106.648 108.800 -0.236 0.000 2.136 268 G HA2 -0.246 3.714 3.960 0.000 0.000 0.242 268 G HA3 -0.246 3.714 3.960 0.000 0.000 0.242 268 G C 0.057 174.754 174.900 -0.338 0.000 0.989 268 G CA 0.042 45.006 45.100 -0.228 0.000 0.682 268 G HN 0.642 nan 8.290 nan 0.000 0.522 269 c N 2.589 120.853 118.600 -0.561 0.000 2.307 269 c HA 0.654 5.225 4.570 0.000 0.000 0.340 269 c C -1.245 172.440 174.090 -0.674 0.000 1.275 269 c CA -1.544 54.257 56.329 -0.880 0.000 1.811 269 c CB 1.312 42.750 42.510 -1.788 0.000 2.372 269 c HN 0.449 nan 8.230 nan 0.000 0.531 270 P HA 0.417 nan 4.420 nan 0.000 0.284 270 P C 0.541 177.923 177.300 0.136 0.000 1.253 270 P CA 1.153 64.204 63.100 -0.082 0.000 0.800 270 P CB 1.024 32.706 31.700 -0.030 0.000 0.961 271 G N 2.470 111.362 108.800 0.154 0.000 2.527 271 G HA2 -0.231 3.729 3.960 0.000 0.000 0.268 271 G HA3 -0.231 3.729 3.960 0.000 0.000 0.268 271 G C -0.176 174.879 174.900 0.259 0.000 1.175 271 G CA 0.194 45.407 45.100 0.188 0.000 0.962 271 G HN 0.810 nan 8.290 nan 0.000 0.560 272 S N -0.848 114.951 115.700 0.165 0.000 2.499 272 S HA 0.405 4.875 4.470 0.000 0.000 0.279 272 S C 1.539 176.036 174.600 -0.171 0.000 1.219 272 S CA 0.517 58.725 58.200 0.013 0.000 1.062 272 S CB 0.911 64.119 63.200 0.013 0.000 0.978 272 S HN 1.694 nan 8.310 nan 0.000 0.489 273 c N 4.810 122.990 118.600 -0.701 0.000 2.432 273 c HA -0.043 4.527 4.570 0.000 0.000 0.277 273 c C 2.445 176.376 174.090 -0.266 0.000 1.249 273 c CA 1.220 56.908 56.329 -1.068 0.000 1.725 273 c CB -1.343 40.449 42.510 -1.196 0.000 2.028 273 c HN 0.831 nan 8.230 nan 0.000 0.477 274 V N 0.805 120.620 119.914 -0.165 0.000 2.343 274 V HA -0.184 3.936 4.120 0.000 0.000 0.247 274 V C 2.242 178.328 176.094 -0.013 0.000 1.051 274 V CA 2.617 64.880 62.300 -0.061 0.000 1.036 274 V CB -0.853 30.942 31.823 -0.048 0.000 0.654 274 V HN 0.591 nan 8.190 nan 0.000 0.451 275 D N -1.125 119.281 120.400 0.010 0.000 2.123 275 D HA -0.253 4.387 4.640 0.000 0.000 0.196 275 D C 2.003 178.362 176.300 0.098 0.000 0.992 275 D CA 1.500 55.528 54.000 0.046 0.000 0.833 275 D CB -0.217 40.620 40.800 0.061 0.000 0.954 275 D HN 0.518 nan 8.370 nan 0.000 0.455 276 Y N 0.288 120.616 120.300 0.047 0.000 2.145 276 Y HA -0.181 4.369 4.550 0.000 0.000 0.286 276 Y C 2.182 178.189 175.900 0.178 0.000 1.145 276 Y CA 1.428 59.610 58.100 0.137 0.000 1.148 276 Y CB -0.427 38.193 38.460 0.266 0.000 0.981 276 Y HN -0.090 nan 8.280 nan 0.000 0.507 277 V N 0.892 120.929 119.914 0.204 0.000 2.427 277 V HA -0.304 3.816 4.120 0.000 0.000 0.248 277 V C 2.039 178.060 176.094 -0.122 0.000 1.051 277 V CA 1.990 64.301 62.300 0.017 0.000 1.048 277 V CB -0.728 30.990 31.823 -0.174 0.000 0.666 277 V HN 0.454 nan 8.190 nan 0.000 0.456 278 N N 1.018 119.670 118.700 -0.080 0.000 2.084 278 N HA -0.140 4.600 4.740 0.000 0.000 0.190 278 N C 1.470 176.937 175.510 -0.073 0.000 1.030 278 N CA 1.836 54.836 53.050 -0.084 0.000 0.849 278 N CB -0.436 38.020 38.487 -0.050 0.000 1.012 278 N HN 0.624 nan 8.380 nan 0.000 0.423 279 N N -0.348 118.310 118.700 -0.070 0.000 2.205 279 N HA 0.158 4.899 4.740 0.000 0.000 0.201 279 N C -0.626 174.819 175.510 -0.109 0.000 1.128 279 N CA -0.081 52.926 53.050 -0.071 0.000 0.867 279 N CB 0.487 38.948 38.487 -0.044 0.000 0.996 279 N HN 0.104 nan 8.380 nan 0.000 0.503 280 N N 1.070 119.675 118.700 -0.160 0.000 2.696 280 N HA 0.128 4.868 4.740 0.000 0.000 0.308 280 N C -2.147 173.337 175.510 -0.044 0.000 1.915 280 N CA -1.021 51.897 53.050 -0.221 0.000 0.906 280 N CB 1.335 39.448 38.487 -0.623 0.000 1.284 280 N HN 0.128 nan 8.380 nan 0.000 0.488 281 P HA -0.192 nan 4.420 nan 0.000 0.216 281 P C 1.566 178.976 177.300 0.184 0.000 1.153 281 P CA 1.547 64.737 63.100 0.150 0.000 0.858 281 P CB 0.145 31.872 31.700 0.046 0.000 0.789 282 S N -0.255 115.487 115.700 0.071 0.000 2.474 282 S HA 0.013 4.483 4.470 0.000 0.000 0.235 282 S C 2.044 176.633 174.600 -0.019 0.000 0.997 282 S CA 0.852 59.093 58.200 0.069 0.000 0.949 282 S CB -1.231 61.988 63.200 0.032 0.000 0.766 282 S HN 0.156 nan 8.310 nan 0.000 0.517 283 A N 0.128 122.849 122.820 -0.164 0.000 2.209 283 A HA 0.362 4.683 4.320 0.000 0.000 0.212 283 A C 1.103 178.361 177.584 -0.544 0.000 1.158 283 A CA 0.281 52.100 52.037 -0.363 0.000 0.742 283 A CB -0.740 17.946 19.000 -0.523 0.000 0.790 283 A HN 0.618 nan 8.150 nan 0.000 0.472 284 F N -1.441 118.550 119.950 0.069 0.000 2.639 284 F HA 0.353 4.880 4.527 0.000 0.000 0.302 284 F C 2.036 177.901 175.800 0.109 0.000 1.097 284 F CA 0.228 58.300 58.000 0.119 0.000 1.294 284 F CB 0.220 39.282 39.000 0.103 0.000 1.027 284 F HN 0.208 nan 8.300 nan 0.000 0.550 285 A N 0.223 123.094 122.820 0.086 0.000 2.019 285 A HA -0.151 4.169 4.320 0.000 0.000 0.219 285 A C 1.803 179.396 177.584 0.015 0.000 1.164 285 A CA 1.525 53.445 52.037 -0.194 0.000 0.644 285 A CB -0.349 18.510 19.000 -0.236 0.000 0.805 285 A HN 0.283 nan 8.150 nan 0.000 0.449 286 N N -0.158 118.625 118.700 0.139 0.000 2.235 286 N HA 0.229 4.969 4.740 0.000 0.000 0.209 286 N C 0.212 175.838 175.510 0.194 0.000 1.122 286 N CA 0.681 53.872 53.050 0.235 0.000 0.845 286 N CB 0.357 38.930 38.487 0.144 0.000 1.004 286 N HN 0.364 nan 8.380 nan 0.000 0.499 287 A N 1.168 124.159 122.820 0.286 0.000 3.091 287 A HA 0.286 4.607 4.320 0.000 0.000 0.264 287 A C -0.670 177.083 177.584 0.281 0.000 1.673 287 A CA -0.420 51.781 52.037 0.273 0.000 1.362 287 A CB -1.192 18.119 19.000 0.518 0.000 1.137 287 A HN 0.324 nan 8.150 nan 0.000 0.617 288 Y N -3.880 116.485 120.300 0.108 0.000 2.524 288 Y HA 0.709 5.259 4.550 0.000 0.000 0.347 288 Y C -0.953 175.025 175.900 0.130 0.000 1.005 288 Y CA -2.338 55.831 58.100 0.114 0.000 1.025 288 Y CB 0.622 39.123 38.460 0.069 0.000 1.275 288 Y HN 0.253 nan 8.280 nan 0.000 0.460 289 W N 2.600 124.050 121.300 0.250 0.000 2.315 289 W HA 0.389 5.049 4.660 0.000 0.000 0.316 289 W C -0.455 176.251 176.519 0.312 0.000 1.211 289 W CA 0.125 57.587 57.345 0.195 0.000 1.201 289 W CB 1.155 30.674 29.460 0.099 0.000 1.184 289 W HN 0.549 nan 8.180 nan 0.000 0.544 290 D N 3.998 124.732 120.400 0.557 0.000 2.469 290 D HA 0.360 5.000 4.640 0.000 0.000 0.251 290 D C -1.311 175.197 176.300 0.347 0.000 1.173 290 D CA -0.402 53.852 54.000 0.424 0.000 0.882 290 D CB 0.566 41.623 40.800 0.430 0.000 1.129 290 D HN 0.276 nan 8.370 nan 0.000 0.549 291 I N 3.179 123.895 120.570 0.242 0.000 2.389 291 I HA 0.389 4.559 4.170 0.000 0.000 0.288 291 I C 1.233 177.461 176.117 0.185 0.000 0.999 291 I CA -0.667 60.754 61.300 0.202 0.000 1.129 291 I CB 2.095 40.133 38.000 0.063 0.000 1.288 291 I HN 0.485 nan 8.210 nan 0.000 0.444 292 A N 4.492 127.433 122.820 0.202 0.000 1.930 292 A HA 0.161 4.481 4.320 0.000 0.000 0.215 292 A C 0.776 178.508 177.584 0.247 0.000 1.176 292 A CA 1.154 53.307 52.037 0.194 0.000 0.632 292 A CB -0.038 19.052 19.000 0.151 0.000 0.819 292 A HN 0.753 nan 8.150 nan 0.000 0.445 293 S N -2.854 113.021 115.700 0.292 0.000 2.578 293 S HA 0.547 5.017 4.470 0.000 0.000 0.272 293 S C -1.371 173.438 174.600 0.348 0.000 1.145 293 S CA -0.555 57.842 58.200 0.327 0.000 0.835 293 S CB 1.266 64.599 63.200 0.222 0.000 1.104 293 S HN 0.543 nan 8.310 nan 0.000 0.458 294 V N 1.668 121.800 119.914 0.364 0.000 2.577 294 V HA 0.673 4.793 4.120 0.000 0.000 0.303 294 V C -0.482 175.600 176.094 -0.019 0.000 1.042 294 V CA -0.592 61.816 62.300 0.181 0.000 0.872 294 V CB 1.811 33.847 31.823 0.354 0.000 0.998 294 V HN 0.927 nan 8.190 nan 0.000 0.423 295 R N 2.928 123.328 120.500 -0.167 0.000 2.621 295 R HA 0.821 5.161 4.340 0.000 0.000 0.292 295 R C -1.590 174.476 176.300 -0.390 0.000 0.969 295 R CA -0.727 55.156 56.100 -0.362 0.000 0.887 295 R CB 2.670 32.855 30.300 -0.192 0.000 1.180 295 R HN 0.493 nan 8.270 nan 0.000 0.450 296 V N 3.338 122.861 119.914 -0.651 0.000 2.555 296 V HA 0.483 4.603 4.120 0.000 0.000 0.302 296 V C -1.107 174.702 176.094 -0.475 0.000 1.038 296 V CA -0.816 61.210 62.300 -0.456 0.000 0.887 296 V CB 1.461 32.884 31.823 -0.668 0.000 0.991 296 V HN 0.589 nan 8.190 nan 0.000 0.434 297 Y N 2.276 122.506 120.300 -0.117 0.000 2.485 297 Y HA 0.689 5.240 4.550 0.000 0.000 0.345 297 Y C 0.281 176.219 175.900 0.063 0.000 0.998 297 Y CA -0.676 57.411 58.100 -0.022 0.000 1.059 297 Y CB 1.996 40.440 38.460 -0.026 0.000 1.234 297 Y HN 0.575 nan 8.280 nan 0.000 0.461 298 Q N 0.000 120.004 119.800 0.340 0.000 2.315 298 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 298 Q CA 0.000 56.046 55.803 0.405 0.000 1.022 298 Q CB 0.000 28.901 28.738 0.272 0.000 1.108 298 Q HN 0.000 nan 8.270 nan 0.000 0.481