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 1ga4_1_A DATA FIRST_RESID 2 DATA SEQUENCE AGTAKGHNPT EFPTIYDASS APTAANTTVG IITIGGVSQT LQDLQQFTSA DATA SEQUENCE NGLASVNTQT IQTGSSNGDY SDDQQGQGEW DLDSQSIVGS AGGAVQQLLF DATA SEQUENCE YMADQSASGN TGLTQAFNQA VSDNVAKVIN VSLGWcEADA NADGTLQAED DATA SEQUENCE RIFATAAAQG QTFSVSSGDE GVYEcNNRGY PDGSTYSVSW PASSPNVIAV DATA SEQUENCE GGTTLYTTSA GAYSNETVWN EGLDSNGKLW ATGGGYSVYE SKPSWQSVVS DATA SEQUENCE GTPGRRLLPD ISFDAAQGTG ALIYNYGQLQ QIGGTSLASP IFVGLWARLQ DATA SEQUENCE SANSNSLGFP AASFYSAISS TPSLVHDVKS GNNGYGGYGY NAGTGWDYPT DATA SEQUENCE GWGSLDIAKL SAYIRSNGF 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.494 177.584 -0.150 0.000 1.274 2 A CA 0.000 51.946 52.037 -0.152 0.000 0.836 2 A CB 0.000 18.999 19.000 -0.002 0.000 0.831 3 G N 0.008 108.783 108.800 -0.042 0.000 2.828 3 G HA2 0.378 4.337 3.960 -0.002 0.000 0.463 3 G HA3 0.378 4.337 3.960 -0.002 0.000 0.463 3 G C -0.271 174.708 174.900 0.132 0.000 1.394 3 G CA -0.051 45.071 45.100 0.037 0.000 0.862 3 G HN 1.867 nan 8.290 nan 0.000 0.540 4 T N 0.473 115.135 114.554 0.180 0.000 2.863 4 T HA 0.748 5.097 4.350 -0.002 0.000 0.285 4 T C 0.449 175.235 174.700 0.143 0.000 1.009 4 T CA 0.529 62.730 62.100 0.169 0.000 0.989 4 T CB 1.767 70.674 68.868 0.066 0.000 1.004 4 T HN 1.842 nan 8.240 nan 0.000 0.455 5 A N 3.938 126.800 122.820 0.070 0.000 2.269 5 A HA 0.691 5.009 4.320 -0.002 0.000 0.302 5 A C 0.109 177.639 177.584 -0.090 0.000 1.266 5 A CA -0.425 51.533 52.037 -0.132 0.000 0.894 5 A CB -0.091 18.813 19.000 -0.160 0.000 1.147 5 A HN 0.851 nan 8.150 nan 0.000 0.537 6 K N 1.685 122.005 120.400 -0.134 0.000 2.578 6 K HA 0.679 4.998 4.320 -0.002 0.000 0.287 6 K C 0.102 176.472 176.600 -0.383 0.000 1.010 6 K CA -0.566 55.587 56.287 -0.224 0.000 0.889 6 K CB 0.785 33.138 32.500 -0.246 0.000 1.514 6 K HN 0.654 nan 8.250 nan 0.000 0.424 7 G N 0.459 109.049 108.800 -0.350 0.000 2.569 7 G HA2 0.359 4.318 3.960 -0.002 0.000 0.249 7 G HA3 0.359 4.318 3.960 -0.002 0.000 0.249 7 G C -0.809 173.701 174.900 -0.650 0.000 1.216 7 G CA -0.277 44.621 45.100 -0.337 0.000 0.845 7 G HN 0.541 nan 8.290 nan 0.000 0.568 8 H N 0.401 119.402 119.070 -0.115 0.000 2.771 8 H HA 0.223 4.777 4.556 -0.002 0.000 0.361 8 H C -0.402 174.785 175.328 -0.235 0.000 1.108 8 H CA -0.856 55.067 56.048 -0.208 0.000 1.201 8 H CB 1.791 31.349 29.762 -0.339 0.000 1.681 8 H HN 0.365 nan 8.280 nan 0.000 0.534 9 N N 3.288 121.924 118.700 -0.107 0.000 2.458 9 N HA 0.008 4.746 4.740 -0.002 0.000 0.258 9 N C -1.589 173.806 175.510 -0.191 0.000 1.219 9 N CA -1.438 51.565 53.050 -0.079 0.000 0.902 9 N CB 0.764 39.232 38.487 -0.031 0.000 1.076 9 N HN 0.361 nan 8.380 nan 0.000 0.455 10 P HA -0.149 nan 4.420 nan 0.000 0.218 10 P C 1.000 178.329 177.300 0.047 0.000 1.146 10 P CA 1.523 64.628 63.100 0.007 0.000 0.813 10 P CB 0.024 31.860 31.700 0.226 0.000 0.778 11 T N -3.725 110.892 114.554 0.104 0.000 3.098 11 T HA -0.074 4.275 4.350 -0.002 0.000 0.266 11 T C 1.457 176.155 174.700 -0.003 0.000 1.145 11 T CA 0.838 62.990 62.100 0.086 0.000 1.092 11 T CB -0.725 68.180 68.868 0.061 0.000 0.908 11 T HN 0.267 nan 8.240 nan 0.000 0.526 12 E N 0.091 120.207 120.200 -0.140 0.000 2.299 12 E HA 0.109 4.458 4.350 -0.002 0.000 0.193 12 E C 1.345 177.877 176.600 -0.114 0.000 0.998 12 E CA 0.402 56.708 56.400 -0.157 0.000 0.851 12 E CB -0.272 29.294 29.700 -0.222 0.000 0.795 12 E HN 0.629 nan 8.360 nan 0.000 0.492 13 F N 0.923 120.921 119.950 0.080 0.000 2.161 13 F HA -0.117 4.409 4.527 -0.002 0.000 0.300 13 F C -0.635 175.258 175.800 0.155 0.000 1.089 13 F CA 0.529 58.607 58.000 0.130 0.000 1.282 13 F CB -1.110 37.996 39.000 0.177 0.000 1.010 13 F HN 0.095 nan 8.300 nan 0.000 0.485 14 P HA -0.128 nan 4.420 nan 0.000 0.215 14 P C 1.550 178.939 177.300 0.149 0.000 1.153 14 P CA 1.825 65.041 63.100 0.194 0.000 0.853 14 P CB -0.185 31.592 31.700 0.128 0.000 0.788 15 T N -0.421 114.190 114.554 0.094 0.000 2.708 15 T HA -0.119 4.229 4.350 -0.002 0.000 0.266 15 T C 1.753 176.483 174.700 0.050 0.000 1.037 15 T CA 1.175 63.310 62.100 0.059 0.000 1.146 15 T CB -0.934 67.949 68.868 0.025 0.000 0.865 15 T HN 0.056 nan 8.240 nan 0.000 0.435 16 I N -0.576 119.998 120.570 0.007 0.000 2.226 16 I HA -0.157 4.012 4.170 -0.002 0.000 0.245 16 I C 1.213 177.229 176.117 -0.169 0.000 1.100 16 I CA 1.503 62.728 61.300 -0.125 0.000 1.374 16 I CB -0.205 37.622 38.000 -0.289 0.000 1.057 16 I HN 0.298 nan 8.210 nan 0.000 0.413 17 Y N -0.114 120.328 120.300 0.237 0.000 2.625 17 Y HA 0.134 4.682 4.550 -0.002 0.000 0.285 17 Y C 0.240 176.232 175.900 0.154 0.000 1.168 17 Y CA -0.451 57.788 58.100 0.231 0.000 1.250 17 Y CB 0.045 38.683 38.460 0.298 0.000 1.130 17 Y HN 0.090 nan 8.280 nan 0.000 0.526 18 D N 0.539 121.056 120.400 0.195 0.000 2.716 18 D HA -0.217 4.422 4.640 -0.002 0.000 0.239 18 D C 0.596 176.967 176.300 0.118 0.000 1.125 18 D CA 0.788 54.864 54.000 0.127 0.000 0.681 18 D CB -0.806 40.050 40.800 0.094 0.000 1.070 18 D HN 0.459 nan 8.370 nan 0.000 0.432 19 A N -0.774 122.123 122.820 0.128 0.000 2.431 19 A HA 0.322 4.640 4.320 -0.002 0.000 0.239 19 A C 2.117 179.742 177.584 0.069 0.000 1.230 19 A CA 0.688 52.785 52.037 0.100 0.000 0.928 19 A CB 0.333 19.405 19.000 0.120 0.000 1.006 19 A HN 0.227 nan 8.150 nan 0.000 0.520 20 S N 1.011 116.751 115.700 0.066 0.000 2.400 20 S HA -0.154 4.314 4.470 -0.002 0.000 0.232 20 S C 2.095 176.714 174.600 0.031 0.000 1.025 20 S CA 1.808 60.036 58.200 0.047 0.000 0.993 20 S CB -0.224 63.001 63.200 0.042 0.000 0.808 20 S HN 0.884 nan 8.310 nan 0.000 0.478 21 S N 0.847 116.564 115.700 0.028 0.000 2.593 21 S HA 0.490 4.959 4.470 -0.002 0.000 0.217 21 S C 0.612 175.217 174.600 0.008 0.000 0.966 21 S CA 0.000 58.210 58.200 0.016 0.000 0.914 21 S CB -0.126 63.083 63.200 0.016 0.000 0.776 21 S HN 0.445 nan 8.310 nan 0.000 0.523 22 A N 2.448 125.274 122.820 0.010 0.000 2.287 22 A HA 0.701 5.020 4.320 -0.002 0.000 0.273 22 A C -2.427 175.149 177.584 -0.012 0.000 1.091 22 A CA -1.760 50.273 52.037 -0.006 0.000 0.817 22 A CB -0.403 18.594 19.000 -0.006 0.000 1.069 22 A HN 0.304 nan 8.150 nan 0.000 0.492 23 P HA 0.173 nan 4.420 nan 0.000 0.269 23 P C 0.476 177.759 177.300 -0.029 0.000 1.217 23 P CA 0.074 63.156 63.100 -0.031 0.000 0.783 23 P CB 0.296 31.968 31.700 -0.047 0.000 0.898 24 T N -2.015 112.525 114.554 -0.023 0.000 2.698 24 T HA 0.341 4.689 4.350 -0.002 0.000 0.295 24 T C 0.941 175.615 174.700 -0.042 0.000 1.007 24 T CA -0.227 61.861 62.100 -0.020 0.000 0.980 24 T CB 0.172 69.036 68.868 -0.007 0.000 1.036 24 T HN 0.325 nan 8.240 nan 0.000 0.526 25 A N -0.104 122.690 122.820 -0.042 0.000 2.412 25 A HA 0.582 4.900 4.320 -0.002 0.000 0.253 25 A C 2.154 179.707 177.584 -0.052 0.000 1.334 25 A CA 0.328 52.326 52.037 -0.065 0.000 0.929 25 A CB -1.444 17.512 19.000 -0.072 0.000 0.983 25 A HN 1.132 nan 8.150 nan 0.000 0.508 26 A N 0.455 123.252 122.820 -0.038 0.000 2.024 26 A HA -0.138 4.180 4.320 -0.002 0.000 0.220 26 A C 1.493 179.055 177.584 -0.036 0.000 1.164 26 A CA 1.484 53.504 52.037 -0.029 0.000 0.643 26 A CB -0.249 18.738 19.000 -0.022 0.000 0.806 26 A HN 0.493 nan 8.150 nan 0.000 0.451 27 N N -0.373 118.297 118.700 -0.050 0.000 2.251 27 N HA 0.098 4.837 4.740 -0.002 0.000 0.217 27 N C -0.799 174.673 175.510 -0.063 0.000 1.124 27 N CA 0.331 53.350 53.050 -0.052 0.000 0.843 27 N CB 0.631 39.085 38.487 -0.054 0.000 1.024 27 N HN 0.244 nan 8.380 nan 0.000 0.501 28 T N 0.007 114.519 114.554 -0.071 0.000 2.848 28 T HA 0.312 4.661 4.350 -0.002 0.000 0.285 28 T C -0.085 174.575 174.700 -0.066 0.000 0.995 28 T CA -0.357 61.694 62.100 -0.082 0.000 0.970 28 T CB 2.256 71.050 68.868 -0.124 0.000 0.976 28 T HN -0.176 nan 8.240 nan 0.000 0.441 29 T N 2.966 117.488 114.554 -0.054 0.000 2.817 29 T HA 0.535 4.883 4.350 -0.002 0.000 0.293 29 T C -0.147 174.523 174.700 -0.051 0.000 0.964 29 T CA -0.380 61.694 62.100 -0.044 0.000 1.085 29 T CB 0.659 69.513 68.868 -0.023 0.000 0.921 29 T HN 0.313 nan 8.240 nan 0.000 0.502 30 V N 2.439 122.314 119.914 -0.064 0.000 2.604 30 V HA 0.787 4.905 4.120 -0.002 0.000 0.305 30 V C 0.594 176.637 176.094 -0.086 0.000 1.043 30 V CA -0.828 61.425 62.300 -0.077 0.000 0.888 30 V CB 2.093 33.859 31.823 -0.094 0.000 0.995 30 V HN 1.009 nan 8.190 nan 0.000 0.429 31 G N 3.320 112.091 108.800 -0.048 0.000 2.454 31 G HA2 0.814 4.772 3.960 -0.002 0.000 0.329 31 G HA3 0.814 4.772 3.960 -0.002 0.000 0.329 31 G C -1.159 173.717 174.900 -0.040 0.000 1.177 31 G CA -0.613 44.496 45.100 0.015 0.000 0.951 31 G HN 0.595 nan 8.290 nan 0.000 0.485 32 I N 1.576 122.112 120.570 -0.057 0.000 2.478 32 I HA 0.248 4.417 4.170 -0.002 0.000 0.287 32 I C -0.608 175.570 176.117 0.102 0.000 1.042 32 I CA -0.819 60.469 61.300 -0.020 0.000 1.067 32 I CB 2.157 40.056 38.000 -0.168 0.000 1.233 32 I HN 0.117 nan 8.210 nan 0.000 0.431 33 I N 5.359 126.035 120.570 0.177 0.000 2.416 33 I HA 0.233 4.401 4.170 -0.002 0.000 0.288 33 I C 0.714 176.782 176.117 -0.082 0.000 1.051 33 I CA 0.223 61.608 61.300 0.142 0.000 1.375 33 I CB 0.925 39.083 38.000 0.264 0.000 1.407 33 I HN 0.630 nan 8.210 nan 0.000 0.516 34 T N 4.666 119.028 114.554 -0.319 0.000 2.930 34 T HA 0.729 5.077 4.350 -0.002 0.000 0.290 34 T C -0.325 174.073 174.700 -0.503 0.000 1.052 34 T CA -0.791 60.713 62.100 -0.993 0.000 1.017 34 T CB 2.125 70.133 68.868 -1.433 0.000 1.137 34 T HN 0.292 nan 8.240 nan 0.000 0.511 35 I N 2.186 122.525 120.570 -0.385 0.000 2.328 35 I HA 0.566 4.734 4.170 -0.002 0.000 0.287 35 I C 1.155 177.339 176.117 0.112 0.000 1.012 35 I CA -0.100 61.229 61.300 0.048 0.000 1.195 35 I CB 0.443 38.590 38.000 0.244 0.000 1.350 35 I HN 1.287 nan 8.210 nan 0.000 0.464 36 G N 4.547 113.372 108.800 0.042 0.000 2.693 36 G HA2 -0.117 3.841 3.960 -0.002 0.000 0.226 36 G HA3 -0.117 3.841 3.960 -0.002 0.000 0.226 36 G C 0.072 175.005 174.900 0.056 0.000 1.354 36 G CA -0.433 44.720 45.100 0.087 0.000 0.873 36 G HN 0.913 nan 8.290 nan 0.000 0.562 37 G N -1.921 106.942 108.800 0.105 0.000 2.580 37 G HA2 0.659 4.617 3.960 -0.002 0.000 0.278 37 G HA3 0.659 4.617 3.960 -0.002 0.000 0.278 37 G C 0.962 175.866 174.900 0.006 0.000 1.212 37 G CA 0.972 46.099 45.100 0.046 0.000 0.939 37 G HN 2.145 nan 8.290 nan 0.000 0.513 38 V N -2.847 117.012 119.914 -0.092 0.000 3.070 38 V HA 0.294 4.413 4.120 -0.002 0.000 0.355 38 V C 1.312 177.300 176.094 -0.177 0.000 1.400 38 V CA 0.416 62.617 62.300 -0.165 0.000 1.170 38 V CB 0.033 31.532 31.823 -0.540 0.000 1.169 38 V HN 0.460 nan 8.190 nan 0.000 0.554 39 S N 1.003 116.647 115.700 -0.093 0.000 2.356 39 S HA -0.213 4.256 4.470 -0.002 0.000 0.223 39 S C 1.772 176.303 174.600 -0.116 0.000 1.032 39 S CA 2.441 60.584 58.200 -0.094 0.000 1.005 39 S CB -0.135 63.041 63.200 -0.041 0.000 0.867 39 S HN 0.724 nan 8.310 nan 0.000 0.449 40 Q N 1.238 120.954 119.800 -0.140 0.000 2.119 40 Q HA -0.039 4.299 4.340 -0.002 0.000 0.201 40 Q C 2.027 177.892 176.000 -0.225 0.000 0.972 40 Q CA 1.808 57.452 55.803 -0.265 0.000 0.847 40 Q CB -0.979 27.388 28.738 -0.619 0.000 0.903 40 Q HN 0.419 nan 8.270 nan 0.000 0.433 41 T N 0.931 115.392 114.554 -0.155 0.000 2.699 41 T HA -0.147 4.201 4.350 -0.002 0.000 0.268 41 T C 1.570 176.206 174.700 -0.106 0.000 1.036 41 T CA 1.493 63.540 62.100 -0.088 0.000 1.147 41 T CB -0.256 68.607 68.868 -0.008 0.000 0.862 41 T HN 0.261 nan 8.240 nan 0.000 0.446 42 L N 0.550 121.670 121.223 -0.171 0.000 2.141 42 L HA -0.110 4.229 4.340 -0.002 0.000 0.209 42 L C 2.815 179.649 176.870 -0.060 0.000 1.094 42 L CA 1.204 55.970 54.840 -0.124 0.000 0.763 42 L CB -0.559 41.404 42.059 -0.160 0.000 0.908 42 L HN 0.344 nan 8.230 nan 0.000 0.437 43 Q N -0.208 119.546 119.800 -0.077 0.000 2.079 43 Q HA -0.183 4.155 4.340 -0.002 0.000 0.200 43 Q C 1.697 177.668 176.000 -0.048 0.000 0.974 43 Q CA 1.368 57.134 55.803 -0.061 0.000 0.840 43 Q CB -0.076 28.618 28.738 -0.073 0.000 0.898 43 Q HN 0.458 nan 8.270 nan 0.000 0.430 44 D N 0.698 121.071 120.400 -0.045 0.000 2.178 44 D HA -0.126 4.513 4.640 -0.002 0.000 0.202 44 D C 1.814 178.158 176.300 0.074 0.000 0.974 44 D CA 0.648 54.654 54.000 0.009 0.000 0.841 44 D CB -0.045 40.772 40.800 0.028 0.000 0.953 44 D HN 0.097 nan 8.370 nan 0.000 0.478 45 L N 0.828 122.100 121.223 0.081 0.000 2.093 45 L HA -0.165 4.174 4.340 -0.002 0.000 0.208 45 L C 2.282 179.252 176.870 0.166 0.000 1.085 45 L CA 1.621 56.561 54.840 0.167 0.000 0.755 45 L CB -0.553 41.600 42.059 0.156 0.000 0.904 45 L HN -0.122 nan 8.230 nan 0.000 0.435 46 Q N -0.578 119.259 119.800 0.062 0.000 2.084 46 Q HA -0.283 4.056 4.340 -0.002 0.000 0.202 46 Q C 2.311 178.288 176.000 -0.038 0.000 0.978 46 Q CA 2.202 58.015 55.803 0.017 0.000 0.844 46 Q CB -0.356 28.374 28.738 -0.013 0.000 0.898 46 Q HN 0.674 nan 8.270 nan 0.000 0.426 47 Q N -1.015 118.727 119.800 -0.096 0.000 2.061 47 Q HA -0.215 4.124 4.340 -0.002 0.000 0.204 47 Q C 1.868 177.678 176.000 -0.316 0.000 0.984 47 Q CA 1.726 57.363 55.803 -0.276 0.000 0.846 47 Q CB -0.359 28.128 28.738 -0.417 0.000 0.902 47 Q HN 0.534 nan 8.270 nan 0.000 0.421 48 F N 1.282 121.087 119.950 -0.241 0.000 2.069 48 F HA -0.232 4.294 4.527 -0.002 0.000 0.298 48 F C 2.415 178.224 175.800 0.017 0.000 1.113 48 F CA 2.393 60.395 58.000 0.004 0.000 1.214 48 F CB -0.914 38.185 39.000 0.166 0.000 0.978 48 F HN 0.238 nan 8.300 nan 0.000 0.474 49 T N -2.403 112.085 114.554 -0.110 0.000 2.777 49 T HA -0.135 4.214 4.350 -0.002 0.000 0.266 49 T C 2.151 176.724 174.700 -0.210 0.000 1.040 49 T CA 1.476 63.432 62.100 -0.239 0.000 1.141 49 T CB -0.989 67.868 68.868 -0.019 0.000 0.868 49 T HN 0.282 nan 8.240 nan 0.000 0.444 50 S N 2.065 117.681 115.700 -0.140 0.000 2.356 50 S HA 0.098 4.567 4.470 -0.002 0.000 0.223 50 S C 2.656 177.175 174.600 -0.134 0.000 1.032 50 S CA 0.999 59.127 58.200 -0.120 0.000 1.005 50 S CB -0.882 62.259 63.200 -0.099 0.000 0.867 50 S HN 0.763 nan 8.310 nan 0.000 0.449 51 A N 2.327 125.048 122.820 -0.165 0.000 1.933 51 A HA -0.081 4.238 4.320 -0.002 0.000 0.218 51 A C 1.734 179.253 177.584 -0.108 0.000 1.175 51 A CA 1.244 53.216 52.037 -0.108 0.000 0.628 51 A CB -0.449 18.515 19.000 -0.059 0.000 0.814 51 A HN 0.474 nan 8.150 nan 0.000 0.444 52 N N -0.690 117.886 118.700 -0.207 0.000 2.383 52 N HA 0.106 4.844 4.740 -0.002 0.000 0.192 52 N C 1.000 176.415 175.510 -0.158 0.000 1.141 52 N CA 0.851 53.775 53.050 -0.211 0.000 0.851 52 N CB 0.279 38.529 38.487 -0.396 0.000 0.976 52 N HN 0.615 nan 8.380 nan 0.000 0.465 53 G N 1.198 109.920 108.800 -0.131 0.000 2.179 53 G HA2 -0.268 3.691 3.960 -0.002 0.000 0.257 53 G HA3 -0.268 3.691 3.960 -0.002 0.000 0.257 53 G C -0.018 174.831 174.900 -0.086 0.000 1.010 53 G CA 0.131 45.178 45.100 -0.089 0.000 0.736 53 G HN 0.246 nan 8.290 nan 0.000 0.513 54 L N 0.024 121.179 121.223 -0.113 0.000 2.379 54 L HA 0.733 5.072 4.340 -0.002 0.000 0.269 54 L C 1.273 178.112 176.870 -0.052 0.000 1.084 54 L CA -0.649 54.141 54.840 -0.082 0.000 0.802 54 L CB 1.270 43.264 42.059 -0.109 0.000 1.175 54 L HN 0.298 nan 8.230 nan 0.000 0.448 55 A N 1.441 124.245 122.820 -0.027 0.000 2.520 55 A HA 0.253 4.571 4.320 -0.002 0.000 0.235 55 A C 0.544 178.127 177.584 -0.001 0.000 1.065 55 A CA -0.193 51.836 52.037 -0.014 0.000 0.764 55 A CB -0.029 18.967 19.000 -0.007 0.000 1.002 55 A HN 0.786 nan 8.150 nan 0.000 0.502 56 S N 0.942 116.644 115.700 0.003 0.000 2.579 56 S HA 0.377 4.846 4.470 -0.002 0.000 0.275 56 S C 0.012 174.633 174.600 0.036 0.000 1.345 56 S CA -0.670 57.541 58.200 0.020 0.000 1.031 56 S CB 0.693 63.901 63.200 0.013 0.000 0.892 56 S HN 0.765 nan 8.310 nan 0.000 0.529 57 V N 2.801 122.752 119.914 0.062 0.000 2.465 57 V HA 0.248 4.367 4.120 -0.002 0.000 0.279 57 V C 0.079 176.208 176.094 0.058 0.000 1.045 57 V CA -0.956 61.386 62.300 0.068 0.000 0.938 57 V CB 0.766 32.654 31.823 0.108 0.000 0.986 57 V HN 0.818 nan 8.190 nan 0.000 0.467 58 N N 3.353 122.076 118.700 0.039 0.000 2.452 58 N HA 0.304 5.043 4.740 -0.002 0.000 0.266 58 N C 0.130 175.668 175.510 0.046 0.000 1.175 58 N CA 0.026 53.095 53.050 0.031 0.000 0.945 58 N CB 1.045 39.540 38.487 0.013 0.000 1.063 58 N HN 0.925 nan 8.380 nan 0.000 0.472 59 T N -0.691 113.901 114.554 0.064 0.000 2.908 59 T HA 0.602 4.951 4.350 -0.002 0.000 0.290 59 T C -0.515 174.225 174.700 0.067 0.000 1.034 59 T CA -0.929 61.240 62.100 0.116 0.000 1.010 59 T CB 2.290 71.292 68.868 0.223 0.000 1.068 59 T HN 0.406 nan 8.240 nan 0.000 0.481 60 Q N 0.636 120.481 119.800 0.076 0.000 2.389 60 Q HA 0.595 4.933 4.340 -0.002 0.000 0.277 60 Q C -1.310 174.712 176.000 0.037 0.000 1.082 60 Q CA -0.808 55.002 55.803 0.012 0.000 0.810 60 Q CB 2.274 30.979 28.738 -0.054 0.000 1.374 60 Q HN 1.001 nan 8.270 nan 0.000 0.422 61 T N 0.469 115.005 114.554 -0.030 0.000 2.829 61 T HA 0.740 5.088 4.350 -0.002 0.000 0.280 61 T C -0.422 174.194 174.700 -0.140 0.000 0.999 61 T CA -0.598 61.465 62.100 -0.062 0.000 0.983 61 T CB 0.716 69.525 68.868 -0.099 0.000 0.968 61 T HN 0.437 nan 8.240 nan 0.000 0.446 62 I N 2.468 122.929 120.570 -0.182 0.000 2.439 62 I HA 0.265 4.434 4.170 -0.002 0.000 0.285 62 I C 0.156 176.159 176.117 -0.191 0.000 1.021 62 I CA -0.658 60.529 61.300 -0.188 0.000 1.091 62 I CB 2.090 39.949 38.000 -0.236 0.000 1.242 62 I HN 0.615 nan 8.210 nan 0.000 0.439 63 Q N 4.000 123.614 119.800 -0.309 0.000 2.307 63 Q HA 0.121 4.460 4.340 -0.002 0.000 0.261 63 Q C 1.036 176.932 176.000 -0.173 0.000 1.051 63 Q CA -0.049 55.413 55.803 -0.568 0.000 0.911 63 Q CB 0.800 29.013 28.738 -0.875 0.000 1.227 63 Q HN 0.815 nan 8.270 nan 0.000 0.418 64 T N -1.099 113.475 114.554 0.033 0.000 3.081 64 T HA 0.165 4.514 4.350 -0.002 0.000 0.255 64 T C 0.840 175.627 174.700 0.146 0.000 1.113 64 T CA 0.356 62.531 62.100 0.125 0.000 1.082 64 T CB 0.402 69.370 68.868 0.166 0.000 0.939 64 T HN 0.519 nan 8.240 nan 0.000 0.506 65 G N 0.830 109.772 108.800 0.237 0.000 3.211 65 G HA2 0.490 4.449 3.960 -0.002 0.000 0.167 65 G HA3 0.490 4.449 3.960 -0.002 0.000 0.167 65 G C -0.612 174.408 174.900 0.201 0.000 1.212 65 G CA -0.522 44.695 45.100 0.195 0.000 0.928 65 G HN 0.250 nan 8.290 nan 0.000 0.607 66 S N -0.314 115.486 115.700 0.166 0.000 2.558 66 S HA 0.102 4.571 4.470 -0.002 0.000 0.293 66 S C 1.934 176.659 174.600 0.208 0.000 1.292 66 S CA 0.587 58.869 58.200 0.137 0.000 1.063 66 S CB 0.571 63.818 63.200 0.080 0.000 0.831 66 S HN 1.081 nan 8.310 nan 0.000 0.499 67 S N 3.933 119.711 115.700 0.131 0.000 2.507 67 S HA -0.030 4.439 4.470 -0.002 0.000 0.235 67 S C 0.940 175.627 174.600 0.146 0.000 0.988 67 S CA 0.605 58.876 58.200 0.118 0.000 0.944 67 S CB -0.265 62.967 63.200 0.054 0.000 0.762 67 S HN 0.785 nan 8.310 nan 0.000 0.526 68 N N 1.865 120.640 118.700 0.124 0.000 2.268 68 N HA 0.230 4.969 4.740 -0.002 0.000 0.204 68 N C 0.756 176.311 175.510 0.075 0.000 1.124 68 N CA 0.406 53.511 53.050 0.092 0.000 0.838 68 N CB 0.344 38.861 38.487 0.049 0.000 0.994 68 N HN 0.546 nan 8.380 nan 0.000 0.489 69 G N 0.162 109.030 108.800 0.112 0.000 2.653 69 G HA2 0.029 3.987 3.960 -0.002 0.000 0.265 69 G HA3 0.029 3.987 3.960 -0.002 0.000 0.265 69 G C -0.494 174.217 174.900 -0.314 0.000 1.237 69 G CA -0.153 44.850 45.100 -0.161 0.000 0.946 69 G HN 0.021 nan 8.290 nan 0.000 0.522 70 D N -0.694 119.412 120.400 -0.490 0.000 2.396 70 D HA 0.266 4.905 4.640 -0.002 0.000 0.225 70 D C -0.627 175.356 176.300 -0.528 0.000 1.121 70 D CA -0.471 53.326 54.000 -0.339 0.000 0.853 70 D CB 0.451 41.140 40.800 -0.186 0.000 1.043 70 D HN 0.291 nan 8.370 nan 0.000 0.500 71 Y N 1.355 121.659 120.300 0.007 0.000 2.720 71 Y HA 0.147 4.697 4.550 -0.000 0.000 0.268 71 Y C 1.227 177.132 175.900 0.009 0.000 1.142 71 Y CA -0.746 57.355 58.100 0.001 0.000 1.193 71 Y CB -0.043 38.409 38.460 -0.013 0.000 1.176 71 Y HN 0.237 nan 8.280 nan 0.000 0.542 72 S N -0.874 114.881 115.700 0.092 0.000 2.576 72 S HA 0.016 4.485 4.470 -0.002 0.000 0.272 72 S C -0.152 174.510 174.600 0.103 0.000 1.352 72 S CA -0.786 57.464 58.200 0.084 0.000 1.021 72 S CB 0.765 64.000 63.200 0.058 0.000 0.887 72 S HN 0.166 nan 8.310 nan 0.000 0.542 73 D N 1.261 121.728 120.400 0.111 0.000 2.425 73 D HA 0.149 4.788 4.640 -0.002 0.000 0.247 73 D C -0.271 176.130 176.300 0.169 0.000 1.147 73 D CA 0.279 54.371 54.000 0.153 0.000 0.879 73 D CB 0.391 41.279 40.800 0.147 0.000 1.179 73 D HN 0.588 nan 8.370 nan 0.000 0.456 74 D N 2.040 122.573 120.400 0.222 0.000 2.316 74 D HA -0.042 4.596 4.640 -0.002 0.000 0.245 74 D C 0.847 177.262 176.300 0.192 0.000 1.171 74 D CA -0.214 53.901 54.000 0.192 0.000 0.856 74 D CB 1.042 41.972 40.800 0.218 0.000 1.090 74 D HN 0.375 nan 8.370 nan 0.000 0.476 75 Q N 3.390 123.283 119.800 0.156 0.000 2.020 75 Q HA -0.218 4.120 4.340 -0.002 0.000 0.202 75 Q C 1.431 177.521 176.000 0.150 0.000 0.982 75 Q CA 1.422 57.340 55.803 0.193 0.000 0.838 75 Q CB 0.217 28.984 28.738 0.049 0.000 0.899 75 Q HN 0.646 nan 8.270 nan 0.000 0.423 76 Q N -0.638 119.195 119.800 0.055 0.000 2.170 76 Q HA -0.107 4.232 4.340 -0.002 0.000 0.203 76 Q C 2.032 177.974 176.000 -0.097 0.000 0.976 76 Q CA 1.114 56.917 55.803 -0.000 0.000 0.858 76 Q CB -0.242 28.493 28.738 -0.005 0.000 0.907 76 Q HN 0.556 nan 8.270 nan 0.000 0.433 77 G N 1.061 109.796 108.800 -0.108 0.000 2.450 77 G HA2 -0.263 3.696 3.960 -0.002 0.000 0.220 77 G HA3 -0.263 3.696 3.960 -0.002 0.000 0.220 77 G C 1.383 175.767 174.900 -0.861 0.000 1.130 77 G CA 0.417 45.249 45.100 -0.446 0.000 0.760 77 G HN 0.194 nan 8.290 nan 0.000 0.557 78 Q N 0.598 120.258 119.800 -0.232 0.000 2.135 78 Q HA -0.091 4.247 4.340 -0.002 0.000 0.204 78 Q C 2.748 178.623 176.000 -0.210 0.000 0.981 78 Q CA 1.453 57.169 55.803 -0.145 0.000 0.856 78 Q CB -1.103 27.637 28.738 0.003 0.000 0.902 78 Q HN 0.458 nan 8.270 nan 0.000 0.425 79 G N 0.796 109.499 108.800 -0.161 0.000 2.442 79 G HA2 -0.311 3.648 3.960 -0.002 0.000 0.219 79 G HA3 -0.311 3.648 3.960 -0.002 0.000 0.219 79 G C 1.472 176.251 174.900 -0.201 0.000 1.141 79 G CA 1.122 46.153 45.100 -0.115 0.000 0.763 79 G HN 0.378 nan 8.290 nan 0.000 0.554 80 E N 0.411 120.342 120.200 -0.449 0.000 2.047 80 E HA -0.098 4.251 4.350 -0.002 0.000 0.191 80 E C 2.202 178.702 176.600 -0.167 0.000 0.987 80 E CA 1.211 57.353 56.400 -0.429 0.000 0.799 80 E CB -0.477 28.724 29.700 -0.832 0.000 0.752 80 E HN 0.745 nan 8.360 nan 0.000 0.449 81 W N 0.665 122.033 121.300 0.113 0.000 2.467 81 W HA -0.008 4.650 4.660 -0.003 0.000 0.275 81 W C 1.767 178.364 176.519 0.130 0.000 1.239 81 W CA 0.008 57.446 57.345 0.155 0.000 1.266 81 W CB -0.071 29.487 29.460 0.164 0.000 1.112 81 W HN 0.017 nan 8.180 nan 0.000 0.576 82 D N 0.920 121.421 120.400 0.169 0.000 2.084 82 D HA -0.172 4.467 4.640 -0.002 0.000 0.194 82 D C 2.123 178.453 176.300 0.051 0.000 0.990 82 D CA 1.277 55.333 54.000 0.093 0.000 0.826 82 D CB -0.786 40.036 40.800 0.037 0.000 0.971 82 D HN 0.059 nan 8.370 nan 0.000 0.453 83 L N 1.384 122.624 121.223 0.030 0.000 2.013 83 L HA -0.200 4.139 4.340 -0.002 0.000 0.212 83 L C 1.399 178.291 176.870 0.037 0.000 1.073 83 L CA 1.933 56.782 54.840 0.014 0.000 0.753 83 L CB -0.555 41.505 42.059 0.002 0.000 0.890 83 L HN -0.122 nan 8.230 nan 0.000 0.432 84 D N -0.789 119.677 120.400 0.110 0.000 2.084 84 D HA -0.154 4.484 4.640 -0.002 0.000 0.196 84 D C 2.389 178.732 176.300 0.071 0.000 0.985 84 D CA 1.767 55.841 54.000 0.123 0.000 0.826 84 D CB -0.515 40.428 40.800 0.238 0.000 0.978 84 D HN 0.574 nan 8.370 nan 0.000 0.456 85 S N 0.543 116.316 115.700 0.121 0.000 2.355 85 S HA -0.193 4.276 4.470 -0.002 0.000 0.222 85 S C 1.986 176.537 174.600 -0.081 0.000 1.031 85 S CA 0.913 59.158 58.200 0.076 0.000 0.993 85 S CB -0.573 62.789 63.200 0.270 0.000 0.859 85 S HN 0.250 nan 8.310 nan 0.000 0.453 86 Q N 1.054 120.725 119.800 -0.216 0.000 2.119 86 Q HA 0.022 4.361 4.340 -0.002 0.000 0.201 86 Q C 2.478 178.236 176.000 -0.403 0.000 0.972 86 Q CA 1.563 56.950 55.803 -0.693 0.000 0.847 86 Q CB -0.276 27.986 28.738 -0.792 0.000 0.903 86 Q HN 0.604 nan 8.270 nan 0.000 0.433 87 S N 0.677 116.299 115.700 -0.129 0.000 2.383 87 S HA -0.074 4.394 4.470 -0.002 0.000 0.227 87 S C 1.929 176.541 174.600 0.020 0.000 1.026 87 S CA 0.758 58.974 58.200 0.027 0.000 0.981 87 S CB -0.117 63.099 63.200 0.028 0.000 0.818 87 S HN 0.263 nan 8.310 nan 0.000 0.472 88 I N 1.139 121.695 120.570 -0.024 0.000 2.142 88 I HA -0.162 4.007 4.170 -0.002 0.000 0.240 88 I C 2.182 178.311 176.117 0.020 0.000 1.078 88 I CA 1.042 62.328 61.300 -0.024 0.000 1.343 88 I CB -0.426 37.550 38.000 -0.041 0.000 1.046 88 I HN 0.140 nan 8.210 nan 0.000 0.405 89 V N 0.872 120.809 119.914 0.038 0.000 2.427 89 V HA -0.196 3.923 4.120 -0.002 0.000 0.248 89 V C 2.541 178.769 176.094 0.223 0.000 1.051 89 V CA 2.078 64.461 62.300 0.138 0.000 1.048 89 V CB -1.403 30.566 31.823 0.242 0.000 0.666 89 V HN 0.590 nan 8.190 nan 0.000 0.456 90 G N -0.368 108.595 108.800 0.273 0.000 2.421 90 G HA2 -0.244 3.715 3.960 -0.002 0.000 0.216 90 G HA3 -0.244 3.715 3.960 -0.002 0.000 0.216 90 G C 1.834 176.873 174.900 0.231 0.000 1.171 90 G CA 1.201 46.496 45.100 0.326 0.000 0.775 90 G HN 0.519 nan 8.290 nan 0.000 0.543 91 S N 1.086 116.912 115.700 0.210 0.000 2.399 91 S HA 0.018 4.487 4.470 -0.002 0.000 0.231 91 S C 2.563 177.214 174.600 0.085 0.000 1.022 91 S CA 0.983 59.281 58.200 0.164 0.000 0.983 91 S CB -0.268 62.963 63.200 0.052 0.000 0.803 91 S HN 0.578 nan 8.310 nan 0.000 0.480 92 A N 0.468 123.323 122.820 0.058 0.000 2.239 92 A HA 0.408 4.727 4.320 -0.002 0.000 0.209 92 A C 1.665 179.273 177.584 0.041 0.000 1.171 92 A CA 0.919 52.971 52.037 0.025 0.000 0.768 92 A CB -0.920 18.085 19.000 0.009 0.000 0.790 92 A HN 0.937 nan 8.150 nan 0.000 0.478 93 G N -2.783 106.061 108.800 0.074 0.000 2.132 93 G HA2 0.179 4.138 3.960 -0.002 0.000 0.234 93 G HA3 0.179 4.138 3.960 -0.002 0.000 0.234 93 G C 1.372 176.308 174.900 0.060 0.000 0.989 93 G CA 0.662 45.799 45.100 0.062 0.000 0.676 93 G HN 2.100 nan 8.290 nan 0.000 0.522 94 G N -2.080 106.773 108.800 0.089 0.000 2.157 94 G HA2 0.381 4.340 3.960 -0.002 0.000 0.239 94 G HA3 0.381 4.340 3.960 -0.002 0.000 0.239 94 G C 0.457 175.398 174.900 0.068 0.000 0.982 94 G CA 1.040 46.193 45.100 0.088 0.000 0.650 94 G HN 2.501 nan 8.290 nan 0.000 0.527 95 A N -1.141 121.711 122.820 0.053 0.000 2.517 95 A HA 0.970 5.289 4.320 -0.002 0.000 0.297 95 A C -0.312 177.282 177.584 0.017 0.000 1.050 95 A CA 0.052 52.108 52.037 0.032 0.000 0.694 95 A CB 1.953 20.961 19.000 0.013 0.000 1.277 95 A HN 1.926 nan 8.150 nan 0.000 0.400 96 V N 0.471 120.392 119.914 0.012 0.000 2.962 96 V HA 0.571 4.690 4.120 -0.002 0.000 0.313 96 V C 1.001 177.086 176.094 -0.015 0.000 1.099 96 V CA -0.344 61.949 62.300 -0.013 0.000 0.971 96 V CB 1.514 33.324 31.823 -0.021 0.000 1.028 96 V HN 1.075 nan 8.190 nan 0.000 0.430 97 Q N 0.947 120.730 119.800 -0.028 0.000 2.050 97 Q HA -0.039 4.299 4.340 -0.002 0.000 0.202 97 Q C 0.797 176.786 176.000 -0.018 0.000 0.980 97 Q CA 2.137 57.925 55.803 -0.024 0.000 0.840 97 Q CB 0.196 28.915 28.738 -0.031 0.000 0.898 97 Q HN 0.850 nan 8.270 nan 0.000 0.424 98 Q N -0.688 119.096 119.800 -0.026 0.000 2.426 98 Q HA 0.406 4.744 4.340 -0.002 0.000 0.278 98 Q C -2.270 173.697 176.000 -0.055 0.000 1.007 98 Q CA -0.623 55.163 55.803 -0.027 0.000 0.850 98 Q CB 1.469 30.191 28.738 -0.027 0.000 1.427 98 Q HN 0.216 nan 8.270 nan 0.000 0.391 99 L N 3.835 125.019 121.223 -0.066 0.000 2.298 99 L HA 0.538 4.876 4.340 -0.002 0.000 0.284 99 L C -1.632 175.099 176.870 -0.232 0.000 1.013 99 L CA -0.205 54.529 54.840 -0.177 0.000 0.824 99 L CB 1.396 43.352 42.059 -0.172 0.000 1.221 99 L HN 0.608 nan 8.230 nan 0.000 0.418 100 L N 5.426 126.464 121.223 -0.309 0.000 2.287 100 L HA 0.438 4.777 4.340 -0.002 0.000 0.287 100 L C -0.961 175.615 176.870 -0.489 0.000 1.022 100 L CA -0.400 54.237 54.840 -0.339 0.000 0.814 100 L CB 0.964 42.816 42.059 -0.346 0.000 1.217 100 L HN 0.434 nan 8.230 nan 0.000 0.420 101 F N 2.559 122.339 119.950 -0.283 0.000 2.350 101 F HA 0.301 4.826 4.527 -0.002 0.000 0.365 101 F C -0.148 175.466 175.800 -0.309 0.000 1.122 101 F CA -0.400 57.465 58.000 -0.224 0.000 1.139 101 F CB 0.344 39.237 39.000 -0.179 0.000 1.220 101 F HN 0.265 nan 8.300 nan 0.000 0.499 102 Y N 4.118 124.436 120.300 0.030 0.000 2.595 102 Y HA 0.340 4.889 4.550 -0.003 0.000 0.347 102 Y C 0.243 176.127 175.900 -0.026 0.000 1.025 102 Y CA -0.522 57.584 58.100 0.011 0.000 1.295 102 Y CB 0.345 38.826 38.460 0.036 0.000 1.147 102 Y HN 0.411 nan 8.280 nan 0.000 0.515 103 M N 3.474 123.120 119.600 0.076 0.000 2.120 103 M HA 0.439 4.918 4.480 -0.002 0.000 0.354 103 M C 0.206 176.606 176.300 0.166 0.000 1.287 103 M CA -0.523 54.811 55.300 0.056 0.000 1.103 103 M CB 0.923 33.564 32.600 0.069 0.000 1.623 103 M HN 0.632 nan 8.290 nan 0.000 0.471 104 A N 2.485 125.348 122.820 0.072 0.000 2.450 104 A HA 0.154 4.473 4.320 -0.002 0.000 0.255 104 A C -0.193 177.415 177.584 0.040 0.000 1.096 104 A CA -0.457 51.614 52.037 0.057 0.000 0.778 104 A CB 0.129 19.105 19.000 -0.039 0.000 1.031 104 A HN 0.770 nan 8.150 nan 0.000 0.494 105 D N 1.795 122.179 120.400 -0.027 0.000 2.417 105 D HA 0.077 4.716 4.640 -0.002 0.000 0.250 105 D C 0.890 177.049 176.300 -0.234 0.000 1.166 105 D CA 0.476 54.249 54.000 -0.378 0.000 0.881 105 D CB 0.738 41.375 40.800 -0.272 0.000 1.164 105 D HN 0.559 nan 8.370 nan 0.000 0.467 106 Q N 1.439 121.086 119.800 -0.256 0.000 2.451 106 Q HA -0.005 4.333 4.340 -0.002 0.000 0.206 106 Q C 1.181 177.115 176.000 -0.110 0.000 0.947 106 Q CA 0.401 56.126 55.803 -0.129 0.000 0.937 106 Q CB 0.294 28.980 28.738 -0.086 0.000 1.025 106 Q HN 0.511 nan 8.270 nan 0.000 0.511 107 S N -1.216 114.399 115.700 -0.141 0.000 2.554 107 S HA 0.436 4.905 4.470 -0.002 0.000 0.226 107 S C 0.629 175.185 174.600 -0.074 0.000 0.980 107 S CA -0.433 57.710 58.200 -0.095 0.000 0.939 107 S CB 0.538 63.679 63.200 -0.099 0.000 0.832 107 S HN 0.222 nan 8.310 nan 0.000 0.486 108 A N 2.354 125.129 122.820 -0.076 0.000 2.332 108 A HA 0.647 4.966 4.320 -0.002 0.000 0.258 108 A C 0.676 178.239 177.584 -0.035 0.000 1.087 108 A CA -0.205 51.804 52.037 -0.046 0.000 0.802 108 A CB 0.156 19.134 19.000 -0.037 0.000 1.042 108 A HN 0.807 nan 8.150 nan 0.000 0.489 109 S N 1.295 116.982 115.700 -0.022 0.000 2.562 109 S HA 0.481 4.949 4.470 -0.002 0.000 0.281 109 S C 1.100 175.690 174.600 -0.016 0.000 1.333 109 S CA 0.019 58.209 58.200 -0.017 0.000 1.052 109 S CB 0.145 63.340 63.200 -0.009 0.000 0.884 109 S HN 2.566 nan 8.310 nan 0.000 0.506 110 G N 3.619 112.407 108.800 -0.021 0.000 2.651 110 G HA2 -0.379 3.580 3.960 -0.002 0.000 0.315 110 G HA3 -0.379 3.580 3.960 -0.002 0.000 0.315 110 G C 0.281 175.159 174.900 -0.036 0.000 1.258 110 G CA 0.703 45.790 45.100 -0.023 0.000 1.002 110 G HN 0.915 nan 8.290 nan 0.000 0.551 111 N N 1.137 119.832 118.700 -0.009 0.000 2.276 111 N HA 0.269 5.008 4.740 -0.002 0.000 0.212 111 N C 1.960 177.491 175.510 0.035 0.000 1.127 111 N CA 0.864 53.912 53.050 -0.003 0.000 0.834 111 N CB 0.328 38.852 38.487 0.061 0.000 1.014 111 N HN 0.732 nan 8.380 nan 0.000 0.491 112 T N -3.206 111.359 114.554 0.019 0.000 2.915 112 T HA -0.039 4.310 4.350 -0.002 0.000 0.269 112 T C 2.117 176.823 174.700 0.011 0.000 1.071 112 T CA 1.030 63.146 62.100 0.026 0.000 1.132 112 T CB -0.403 68.476 68.868 0.018 0.000 0.878 112 T HN 0.190 nan 8.240 nan 0.000 0.479 113 G N 1.603 110.396 108.800 -0.012 0.000 2.421 113 G HA2 -0.087 3.872 3.960 -0.002 0.000 0.216 113 G HA3 -0.087 3.872 3.960 -0.002 0.000 0.216 113 G C 1.412 176.285 174.900 -0.045 0.000 1.171 113 G CA 0.923 46.009 45.100 -0.023 0.000 0.775 113 G HN 0.470 nan 8.290 nan 0.000 0.543 114 L N 0.952 122.134 121.223 -0.069 0.000 2.056 114 L HA 0.020 4.358 4.340 -0.002 0.000 0.207 114 L C 2.922 179.641 176.870 -0.250 0.000 1.078 114 L CA 2.509 57.236 54.840 -0.189 0.000 0.749 114 L CB -1.000 41.000 42.059 -0.098 0.000 0.901 114 L HN 0.185 nan 8.230 nan 0.000 0.433 115 T N -0.638 113.919 114.554 0.006 0.000 2.720 115 T HA -0.256 4.093 4.350 -0.002 0.000 0.268 115 T C 1.818 176.550 174.700 0.053 0.000 1.037 115 T CA 1.910 64.082 62.100 0.120 0.000 1.144 115 T CB -0.223 68.729 68.868 0.139 0.000 0.864 115 T HN 0.483 nan 8.240 nan 0.000 0.444 116 Q N 0.325 120.137 119.800 0.019 0.000 2.167 116 Q HA 0.044 4.383 4.340 -0.002 0.000 0.202 116 Q C 2.672 178.690 176.000 0.030 0.000 0.970 116 Q CA 1.193 57.016 55.803 0.034 0.000 0.855 116 Q CB -0.265 28.499 28.738 0.044 0.000 0.911 116 Q HN 0.565 nan 8.270 nan 0.000 0.438 117 A N 0.427 123.226 122.820 -0.036 0.000 1.873 117 A HA -0.147 4.172 4.320 -0.002 0.000 0.215 117 A C 1.792 179.382 177.584 0.011 0.000 1.186 117 A CA 1.029 53.053 52.037 -0.022 0.000 0.616 117 A CB -0.848 18.089 19.000 -0.106 0.000 0.823 117 A HN 0.357 nan 8.150 nan 0.000 0.442 118 F N 0.002 119.991 119.950 0.065 0.000 2.095 118 F HA -0.242 4.284 4.527 -0.002 0.000 0.298 118 F C 2.421 178.197 175.800 -0.039 0.000 1.104 118 F CA 1.316 59.331 58.000 0.024 0.000 1.232 118 F CB -0.433 38.467 39.000 -0.167 0.000 0.987 118 F HN 0.302 nan 8.300 nan 0.000 0.475 119 N N 0.494 119.271 118.700 0.127 0.000 2.069 119 N HA -0.256 4.483 4.740 -0.002 0.000 0.191 119 N C 1.731 177.268 175.510 0.044 0.000 1.031 119 N CA 1.476 54.558 53.050 0.053 0.000 0.852 119 N CB -0.276 38.234 38.487 0.038 0.000 1.018 119 N HN 0.167 nan 8.380 nan 0.000 0.423 120 Q N -0.185 119.640 119.800 0.041 0.000 2.079 120 Q HA 0.097 4.436 4.340 -0.002 0.000 0.200 120 Q C 1.882 177.836 176.000 -0.077 0.000 0.974 120 Q CA 1.782 57.612 55.803 0.045 0.000 0.840 120 Q CB -0.562 28.262 28.738 0.143 0.000 0.898 120 Q HN 0.452 nan 8.270 nan 0.000 0.430 121 A N -0.743 121.866 122.820 -0.352 0.000 1.933 121 A HA -0.129 4.190 4.320 -0.002 0.000 0.218 121 A C 2.210 179.723 177.584 -0.117 0.000 1.175 121 A CA 1.654 53.302 52.037 -0.649 0.000 0.628 121 A CB -0.690 17.887 19.000 -0.705 0.000 0.814 121 A HN 0.278 nan 8.150 nan 0.000 0.444 122 V N -0.759 119.192 119.914 0.063 0.000 2.379 122 V HA -0.160 3.959 4.120 -0.002 0.000 0.245 122 V C 2.770 178.902 176.094 0.064 0.000 1.044 122 V CA 2.121 64.489 62.300 0.114 0.000 1.036 122 V CB -0.626 31.273 31.823 0.128 0.000 0.664 122 V HN 0.651 nan 8.190 nan 0.000 0.453 123 S N -0.004 115.724 115.700 0.047 0.000 2.356 123 S HA -0.235 4.233 4.470 -0.002 0.000 0.223 123 S C 1.750 176.383 174.600 0.055 0.000 1.032 123 S CA 1.970 60.198 58.200 0.047 0.000 1.005 123 S CB -0.418 62.810 63.200 0.046 0.000 0.867 123 S HN 0.644 nan 8.310 nan 0.000 0.449 124 D N 1.247 121.687 120.400 0.067 0.000 2.117 124 D HA -0.048 4.591 4.640 -0.002 0.000 0.198 124 D C 1.012 177.357 176.300 0.074 0.000 0.982 124 D CA 0.938 54.992 54.000 0.089 0.000 0.828 124 D CB -0.712 40.184 40.800 0.161 0.000 0.967 124 D HN 0.522 nan 8.370 nan 0.000 0.464 125 N N -0.733 118.006 118.700 0.065 0.000 2.725 125 N HA -0.187 4.551 4.740 -0.002 0.000 0.251 125 N C 0.657 176.201 175.510 0.056 0.000 1.031 125 N CA 0.751 53.836 53.050 0.058 0.000 0.720 125 N CB -0.964 37.556 38.487 0.054 0.000 0.930 125 N HN 0.190 nan 8.380 nan 0.000 0.543 126 V N -3.767 116.191 119.914 0.074 0.000 3.212 126 V HA 0.599 4.717 4.120 -0.002 0.000 0.244 126 V C 1.038 177.162 176.094 0.050 0.000 1.151 126 V CA 0.578 62.916 62.300 0.063 0.000 1.119 126 V CB -0.069 31.798 31.823 0.074 0.000 0.838 126 V HN 0.508 nan 8.190 nan 0.000 0.470 127 A N 1.014 123.874 122.820 0.066 0.000 2.366 127 A HA 0.554 4.873 4.320 -0.002 0.000 0.272 127 A C 1.067 178.643 177.584 -0.013 0.000 1.135 127 A CA -0.028 52.024 52.037 0.026 0.000 0.804 127 A CB 1.064 20.094 19.000 0.050 0.000 1.064 127 A HN 0.304 nan 8.150 nan 0.000 0.499 128 K N 1.510 121.896 120.400 -0.023 0.000 2.167 128 K HA 0.103 4.422 4.320 -0.002 0.000 0.203 128 K C -0.034 176.569 176.600 0.005 0.000 1.052 128 K CA 1.275 57.556 56.287 -0.012 0.000 0.956 128 K CB 0.086 32.559 32.500 -0.044 0.000 0.735 128 K HN 0.504 nan 8.250 nan 0.000 0.451 129 V N 1.404 121.299 119.914 -0.033 0.000 2.638 129 V HA 0.448 4.567 4.120 -0.002 0.000 0.306 129 V C -1.064 174.959 176.094 -0.118 0.000 1.052 129 V CA -1.009 61.282 62.300 -0.015 0.000 0.885 129 V CB 1.842 33.689 31.823 0.040 0.000 0.999 129 V HN -0.089 nan 8.190 nan 0.000 0.424 130 I N 3.161 123.597 120.570 -0.224 0.000 2.499 130 I HA 0.417 4.585 4.170 -0.002 0.000 0.288 130 I C -0.267 175.801 176.117 -0.081 0.000 1.048 130 I CA -0.362 60.774 61.300 -0.273 0.000 1.062 130 I CB 1.951 39.498 38.000 -0.755 0.000 1.238 130 I HN 0.646 nan 8.210 nan 0.000 0.426 131 N N 4.657 123.375 118.700 0.031 0.000 2.499 131 N HA 0.594 5.333 4.740 -0.002 0.000 0.281 131 N C -1.270 174.385 175.510 0.241 0.000 1.098 131 N CA -0.203 52.922 53.050 0.126 0.000 0.979 131 N CB 1.099 39.642 38.487 0.094 0.000 1.121 131 N HN 0.339 nan 8.380 nan 0.000 0.466 132 V N 2.492 122.576 119.914 0.284 0.000 2.380 132 V HA 0.245 4.363 4.120 -0.002 0.000 0.272 132 V C -0.264 176.008 176.094 0.298 0.000 1.011 132 V CA -0.717 61.801 62.300 0.364 0.000 0.826 132 V CB 0.920 33.002 31.823 0.432 0.000 1.040 132 V HN 0.734 nan 8.190 nan 0.000 0.441 133 S N 6.073 121.964 115.700 0.318 0.000 3.812 133 S HA 0.609 5.077 4.470 -0.002 0.000 0.195 133 S C -0.218 174.568 174.600 0.310 0.000 1.460 133 S CA -0.092 58.273 58.200 0.274 0.000 1.052 133 S CB -0.498 62.849 63.200 0.245 0.000 1.385 133 S HN 0.543 nan 8.310 nan 0.000 0.490 134 L N 0.088 121.506 121.223 0.324 0.000 2.465 134 L HA 0.898 5.237 4.340 -0.002 0.000 0.257 134 L C 0.064 177.157 176.870 0.372 0.000 0.988 134 L CA -0.841 54.224 54.840 0.375 0.000 0.827 134 L CB 2.368 44.702 42.059 0.459 0.000 1.397 134 L HN 0.414 nan 8.230 nan 0.000 0.410 135 G N 0.313 109.388 108.800 0.459 0.000 2.328 135 G HA2 0.520 4.479 3.960 -0.002 0.000 0.295 135 G HA3 0.520 4.479 3.960 -0.002 0.000 0.295 135 G C -2.740 172.546 174.900 0.644 0.000 1.413 135 G CA -0.305 45.094 45.100 0.499 0.000 0.817 135 G HN 0.962 nan 8.290 nan 0.000 0.546 136 W N -1.856 119.580 121.300 0.226 0.000 2.989 136 W HA 0.551 5.211 4.660 0.000 0.000 0.344 136 W C -0.116 176.533 176.519 0.217 0.000 1.233 136 W CA -1.244 56.219 57.345 0.197 0.000 1.187 136 W CB 0.578 30.152 29.460 0.190 0.000 1.443 136 W HN 1.060 nan 8.180 nan 0.000 0.573 137 c N 3.757 122.509 118.600 0.254 0.000 2.298 137 c HA -0.053 4.516 4.570 -0.002 0.000 0.395 137 c C 1.966 176.043 174.090 -0.022 0.000 1.526 137 c CA 1.297 57.698 56.329 0.120 0.000 1.458 137 c CB -0.990 41.632 42.510 0.188 0.000 2.506 137 c HN 0.916 nan 8.230 nan 0.000 0.604 138 E N 4.925 125.131 120.200 0.010 0.000 2.204 138 E HA -0.124 4.225 4.350 -0.002 0.000 0.195 138 E C 1.937 178.569 176.600 0.053 0.000 0.990 138 E CA 1.458 57.865 56.400 0.012 0.000 0.821 138 E CB -0.194 29.609 29.700 0.172 0.000 0.750 138 E HN 0.835 nan 8.360 nan 0.000 0.477 139 A N 1.559 124.475 122.820 0.160 0.000 1.969 139 A HA -0.175 4.144 4.320 -0.002 0.000 0.218 139 A C 1.679 179.318 177.584 0.092 0.000 1.169 139 A CA 1.564 53.732 52.037 0.218 0.000 0.635 139 A CB -0.263 18.855 19.000 0.196 0.000 0.810 139 A HN 0.198 nan 8.150 nan 0.000 0.445 140 D N 0.243 120.713 120.400 0.116 0.000 2.123 140 D HA -0.008 4.630 4.640 -0.002 0.000 0.200 140 D C 2.256 178.661 176.300 0.175 0.000 0.976 140 D CA 1.458 55.565 54.000 0.178 0.000 0.831 140 D CB -0.485 40.507 40.800 0.321 0.000 0.974 140 D HN 0.396 nan 8.370 nan 0.000 0.469 141 A N 0.979 123.859 122.820 0.100 0.000 1.933 141 A HA -0.239 4.080 4.320 -0.002 0.000 0.218 141 A C 2.035 179.475 177.584 -0.240 0.000 1.175 141 A CA 1.912 53.930 52.037 -0.031 0.000 0.628 141 A CB -0.787 17.858 19.000 -0.592 0.000 0.814 141 A HN 0.219 nan 8.150 nan 0.000 0.444 142 N N 0.059 118.561 118.700 -0.331 0.000 2.142 142 N HA -0.044 4.695 4.740 -0.002 0.000 0.186 142 N C 1.711 177.062 175.510 -0.264 0.000 1.023 142 N CA 1.728 54.503 53.050 -0.457 0.000 0.852 142 N CB -0.340 37.653 38.487 -0.823 0.000 0.998 142 N HN 0.335 nan 8.380 nan 0.000 0.424 143 A N 0.242 122.981 122.820 -0.135 0.000 1.972 143 A HA -0.132 4.187 4.320 -0.002 0.000 0.219 143 A C 1.335 178.889 177.584 -0.049 0.000 1.169 143 A CA 1.934 53.929 52.037 -0.070 0.000 0.635 143 A CB -0.494 18.503 19.000 -0.006 0.000 0.810 143 A HN 0.666 nan 8.150 nan 0.000 0.446 144 D N -3.275 117.109 120.400 -0.027 0.000 2.363 144 D HA 0.333 4.971 4.640 -0.002 0.000 0.214 144 D C 1.056 177.343 176.300 -0.022 0.000 1.093 144 D CA 0.731 54.727 54.000 -0.005 0.000 0.837 144 D CB -0.354 40.468 40.800 0.037 0.000 0.948 144 D HN 0.685 nan 8.370 nan 0.000 0.507 145 G N -0.318 108.439 108.800 -0.071 0.000 2.176 145 G HA2 -0.371 3.587 3.960 -0.002 0.000 0.253 145 G HA3 -0.371 3.587 3.960 -0.002 0.000 0.253 145 G C 1.223 176.078 174.900 -0.074 0.000 0.979 145 G CA 0.678 45.727 45.100 -0.086 0.000 0.641 145 G HN 0.353 nan 8.290 nan 0.000 0.530 146 T N 0.514 115.049 114.554 -0.032 0.000 2.746 146 T HA -0.034 4.315 4.350 -0.002 0.000 0.267 146 T C 2.407 177.049 174.700 -0.098 0.000 1.039 146 T CA 1.421 63.550 62.100 0.049 0.000 1.142 146 T CB -0.103 68.923 68.868 0.265 0.000 0.866 146 T HN 0.431 nan 8.240 nan 0.000 0.444 147 L N 0.760 121.722 121.223 -0.435 0.000 1.989 147 L HA -0.231 4.108 4.340 -0.002 0.000 0.211 147 L C 2.851 179.466 176.870 -0.424 0.000 1.071 147 L CA 1.907 56.190 54.840 -0.928 0.000 0.749 147 L CB -0.420 40.934 42.059 -1.175 0.000 0.890 147 L HN 0.303 nan 8.230 nan 0.000 0.431 148 Q N -0.549 119.080 119.800 -0.285 0.000 2.084 148 Q HA -0.245 4.093 4.340 -0.002 0.000 0.202 148 Q C 2.090 178.050 176.000 -0.068 0.000 0.978 148 Q CA 1.850 57.563 55.803 -0.149 0.000 0.844 148 Q CB -0.193 28.465 28.738 -0.132 0.000 0.898 148 Q HN 0.663 nan 8.270 nan 0.000 0.426 149 A N 0.826 123.617 122.820 -0.049 0.000 1.877 149 A HA -0.209 4.110 4.320 -0.002 0.000 0.216 149 A C 1.803 179.375 177.584 -0.020 0.000 1.186 149 A CA 1.659 53.687 52.037 -0.015 0.000 0.620 149 A CB -0.506 18.502 19.000 0.013 0.000 0.822 149 A HN 0.564 nan 8.150 nan 0.000 0.443 150 E N -0.721 119.502 120.200 0.039 0.000 2.152 150 E HA -0.155 4.194 4.350 -0.002 0.000 0.192 150 E C 1.443 177.921 176.600 -0.203 0.000 0.983 150 E CA 0.822 57.175 56.400 -0.078 0.000 0.818 150 E CB -0.144 29.703 29.700 0.245 0.000 0.758 150 E HN 0.505 nan 8.360 nan 0.000 0.467 151 D N 0.805 121.311 120.400 0.177 0.000 2.178 151 D HA -0.106 4.533 4.640 -0.002 0.000 0.201 151 D C 1.837 178.164 176.300 0.045 0.000 0.980 151 D CA 0.824 54.980 54.000 0.261 0.000 0.842 151 D CB 0.099 41.076 40.800 0.295 0.000 0.948 151 D HN 0.032 nan 8.370 nan 0.000 0.472 152 R N -0.178 120.308 120.500 -0.024 0.000 2.091 152 R HA -0.101 4.238 4.340 -0.002 0.000 0.238 152 R C 2.497 178.743 176.300 -0.091 0.000 1.136 152 R CA 0.939 57.013 56.100 -0.043 0.000 0.959 152 R CB -0.263 30.013 30.300 -0.040 0.000 0.856 152 R HN 0.305 nan 8.270 nan 0.000 0.437 153 I N -0.111 120.337 120.570 -0.204 0.000 2.202 153 I HA -0.259 3.909 4.170 -0.002 0.000 0.242 153 I C 1.776 177.727 176.117 -0.276 0.000 1.091 153 I CA 1.297 62.434 61.300 -0.272 0.000 1.368 153 I CB -0.264 37.503 38.000 -0.389 0.000 1.058 153 I HN 0.010 nan 8.210 nan 0.000 0.410 154 F N 1.057 120.845 119.950 -0.268 0.000 2.171 154 F HA -0.142 4.384 4.527 -0.003 0.000 0.300 154 F C 2.604 178.268 175.800 -0.226 0.000 1.090 154 F CA 0.919 58.695 58.000 -0.373 0.000 1.293 154 F CB -1.366 37.362 39.000 -0.453 0.000 1.013 154 F HN 0.001 nan 8.300 nan 0.000 0.486 155 A N -0.230 122.601 122.820 0.018 0.000 1.908 155 A HA -0.189 4.130 4.320 -0.002 0.000 0.218 155 A C 2.290 179.863 177.584 -0.019 0.000 1.181 155 A CA 2.336 54.364 52.037 -0.014 0.000 0.627 155 A CB -1.340 17.665 19.000 0.008 0.000 0.818 155 A HN 0.357 nan 8.150 nan 0.000 0.445 156 T N 0.253 114.802 114.554 -0.009 0.000 2.746 156 T HA 0.003 4.352 4.350 -0.002 0.000 0.267 156 T C 2.229 176.952 174.700 0.038 0.000 1.039 156 T CA 1.495 63.601 62.100 0.011 0.000 1.142 156 T CB -0.458 68.415 68.868 0.008 0.000 0.866 156 T HN 0.609 nan 8.240 nan 0.000 0.444 157 A N 1.669 124.529 122.820 0.066 0.000 1.883 157 A HA 0.076 4.394 4.320 -0.002 0.000 0.217 157 A C 2.677 180.311 177.584 0.083 0.000 1.186 157 A CA 1.990 54.123 52.037 0.159 0.000 0.624 157 A CB -1.241 17.985 19.000 0.376 0.000 0.822 157 A HN 0.511 nan 8.150 nan 0.000 0.444 158 A N -0.268 122.509 122.820 -0.072 0.000 1.908 158 A HA 0.130 4.448 4.320 -0.002 0.000 0.218 158 A C 2.484 180.060 177.584 -0.014 0.000 1.181 158 A CA 2.198 54.106 52.037 -0.214 0.000 0.627 158 A CB -1.002 17.619 19.000 -0.633 0.000 0.818 158 A HN 1.145 nan 8.150 nan 0.000 0.445 159 A N 0.118 122.939 122.820 0.002 0.000 2.015 159 A HA -0.158 4.160 4.320 -0.002 0.000 0.219 159 A C 2.029 179.647 177.584 0.057 0.000 1.163 159 A CA 1.512 53.572 52.037 0.038 0.000 0.646 159 A CB -0.522 18.495 19.000 0.030 0.000 0.806 159 A HN 0.799 nan 8.150 nan 0.000 0.448 160 Q N -1.833 118.006 119.800 0.065 0.000 2.320 160 Q HA 0.387 4.726 4.340 -0.002 0.000 0.201 160 Q C 0.872 176.928 176.000 0.093 0.000 0.910 160 Q CA 0.517 56.363 55.803 0.072 0.000 0.946 160 Q CB -0.117 28.661 28.738 0.067 0.000 1.062 160 Q HN 0.876 nan 8.270 nan 0.000 0.503 161 G N 0.873 109.747 108.800 0.123 0.000 2.141 161 G HA2 -0.280 3.679 3.960 -0.002 0.000 0.242 161 G HA3 -0.280 3.679 3.960 -0.002 0.000 0.242 161 G C -0.273 174.744 174.900 0.196 0.000 0.982 161 G CA 0.010 45.207 45.100 0.161 0.000 0.662 161 G HN 0.428 nan 8.290 nan 0.000 0.527 162 Q N 0.294 120.211 119.800 0.196 0.000 2.259 162 Q HA 0.546 4.885 4.340 -0.002 0.000 0.249 162 Q C -0.309 175.890 176.000 0.332 0.000 0.914 162 Q CA 0.091 56.014 55.803 0.199 0.000 0.904 162 Q CB 1.146 29.972 28.738 0.146 0.000 1.213 162 Q HN 0.165 nan 8.270 nan 0.000 0.428 163 T N 2.980 117.728 114.554 0.323 0.000 2.770 163 T HA 0.353 4.701 4.350 -0.002 0.000 0.297 163 T C -0.812 174.027 174.700 0.232 0.000 0.997 163 T CA -0.345 62.016 62.100 0.435 0.000 0.949 163 T CB -0.011 69.138 68.868 0.467 0.000 0.941 163 T HN 0.237 nan 8.240 nan 0.000 0.457 164 F N 2.258 122.341 119.950 0.223 0.000 2.410 164 F HA 0.421 4.947 4.527 -0.002 0.000 0.348 164 F C 1.108 176.986 175.800 0.130 0.000 1.106 164 F CA -0.270 57.795 58.000 0.110 0.000 1.163 164 F CB 1.203 40.153 39.000 -0.082 0.000 1.129 164 F HN 0.355 nan 8.300 nan 0.000 0.516 165 S N 3.355 119.220 115.700 0.276 0.000 2.449 165 S HA 0.762 5.231 4.470 -0.002 0.000 0.310 165 S C -1.074 173.638 174.600 0.185 0.000 1.096 165 S CA -0.540 57.822 58.200 0.271 0.000 1.095 165 S CB 0.620 64.039 63.200 0.364 0.000 1.007 165 S HN 0.354 nan 8.310 nan 0.000 0.474 166 V N 4.757 124.732 119.914 0.101 0.000 2.588 166 V HA 0.459 4.577 4.120 -0.002 0.000 0.304 166 V C 0.071 176.203 176.094 0.064 0.000 1.042 166 V CA -1.050 61.284 62.300 0.056 0.000 0.877 166 V CB 1.892 33.655 31.823 -0.100 0.000 0.996 166 V HN 1.018 nan 8.190 nan 0.000 0.425 167 S N 2.440 118.204 115.700 0.106 0.000 2.552 167 S HA 0.030 4.499 4.470 -0.002 0.000 0.289 167 S C 1.331 175.986 174.600 0.092 0.000 1.304 167 S CA 0.197 58.465 58.200 0.112 0.000 1.063 167 S CB 0.920 64.210 63.200 0.151 0.000 0.848 167 S HN 1.189 nan 8.310 nan 0.000 0.499 168 S N 2.165 117.920 115.700 0.091 0.000 2.489 168 S HA 0.432 4.901 4.470 -0.002 0.000 0.228 168 S C 1.079 175.734 174.600 0.093 0.000 0.995 168 S CA 0.046 58.288 58.200 0.071 0.000 0.934 168 S CB -0.963 62.271 63.200 0.055 0.000 0.771 168 S HN 2.131 nan 8.310 nan 0.000 0.522 169 G N 0.078 108.966 108.800 0.146 0.000 2.375 169 G HA2 0.179 4.137 3.960 -0.002 0.000 0.663 169 G HA3 0.179 4.137 3.960 -0.002 0.000 0.663 169 G C -1.245 173.788 174.900 0.222 0.000 1.391 169 G CA -0.212 44.980 45.100 0.154 0.000 0.949 169 G HN 0.084 nan 8.290 nan 0.000 0.646 170 D N -0.146 120.363 120.400 0.182 0.000 2.479 170 D HA 0.302 4.940 4.640 -0.002 0.000 0.218 170 D C 1.223 177.418 176.300 -0.174 0.000 1.177 170 D CA 0.161 54.304 54.000 0.240 0.000 0.830 170 D CB 0.967 42.056 40.800 0.482 0.000 1.014 170 D HN 0.368 nan 8.370 nan 0.000 0.503 171 E N -0.046 120.044 120.200 -0.183 0.000 2.548 171 E HA 0.361 4.709 4.350 -0.002 0.000 0.206 171 E C 1.228 177.702 176.600 -0.209 0.000 1.005 171 E CA -0.099 56.151 56.400 -0.250 0.000 0.951 171 E CB 0.555 30.171 29.700 -0.140 0.000 1.035 171 E HN 0.159 nan 8.360 nan 0.000 0.470 172 G N 0.928 109.580 108.800 -0.248 0.000 2.627 172 G HA2 -0.398 3.561 3.960 -0.002 0.000 0.312 172 G HA3 -0.398 3.561 3.960 -0.002 0.000 0.312 172 G C 1.237 175.978 174.900 -0.265 0.000 1.299 172 G CA 1.010 45.954 45.100 -0.259 0.000 0.989 172 G HN 0.607 nan 8.290 nan 0.000 0.547 173 V N -2.791 116.844 119.914 -0.465 0.000 3.444 173 V HA 0.270 4.389 4.120 -0.002 0.000 0.271 173 V C 1.494 177.342 176.094 -0.410 0.000 1.188 173 V CA 1.993 63.986 62.300 -0.512 0.000 1.168 173 V CB -0.889 30.411 31.823 -0.871 0.000 0.810 173 V HN 0.644 nan 8.190 nan 0.000 0.500 174 Y N 0.110 120.387 120.300 -0.040 0.000 2.801 174 Y HA 0.409 4.958 4.550 -0.002 0.000 0.318 174 Y C 1.938 177.820 175.900 -0.030 0.000 1.073 174 Y CA -0.256 57.830 58.100 -0.024 0.000 1.360 174 Y CB 0.390 38.819 38.460 -0.052 0.000 1.220 174 Y HN 0.247 nan 8.280 nan 0.000 0.536 175 E N 0.411 120.656 120.200 0.076 0.000 2.085 175 E HA -0.188 4.160 4.350 -0.002 0.000 0.194 175 E C 1.434 178.096 176.600 0.103 0.000 0.994 175 E CA 1.726 58.167 56.400 0.068 0.000 0.801 175 E CB -0.240 29.492 29.700 0.053 0.000 0.743 175 E HN 0.498 nan 8.360 nan 0.000 0.453 176 c N 0.630 119.293 118.600 0.104 0.000 2.626 176 c HA 0.248 4.816 4.570 -0.002 0.000 0.266 176 c C 1.021 175.170 174.090 0.098 0.000 1.317 176 c CA -0.299 56.091 56.329 0.103 0.000 1.716 176 c CB -1.630 40.928 42.510 0.079 0.000 1.819 176 c HN 0.301 nan 8.230 nan 0.000 0.578 177 N N 2.374 121.141 118.700 0.112 0.000 3.034 177 N HA 0.095 4.834 4.740 -0.002 0.000 0.265 177 N C 0.196 175.786 175.510 0.133 0.000 1.166 177 N CA 0.273 53.377 53.050 0.090 0.000 1.081 177 N CB -0.743 37.779 38.487 0.060 0.000 1.378 177 N HN 0.230 nan 8.380 nan 0.000 0.520 178 N N 2.223 120.985 118.700 0.103 0.000 2.716 178 N HA -0.297 4.442 4.740 -0.002 0.000 0.250 178 N C -0.856 174.789 175.510 0.223 0.000 1.033 178 N CA 0.911 54.035 53.050 0.123 0.000 0.727 178 N CB -0.902 37.589 38.487 0.005 0.000 0.950 178 N HN 0.724 nan 8.380 nan 0.000 0.541 179 R N -1.300 119.290 120.500 0.150 0.000 3.209 179 R HA -0.151 4.188 4.340 -0.002 0.000 0.252 179 R C 0.781 177.066 176.300 -0.024 0.000 0.958 179 R CA 1.404 57.554 56.100 0.084 0.000 0.651 179 R CB -1.728 28.626 30.300 0.090 0.000 1.142 179 R HN 1.125 nan 8.270 nan 0.000 0.441 180 G N -0.723 108.065 108.800 -0.020 0.000 2.154 180 G HA2 -0.303 3.656 3.960 -0.002 0.000 0.186 180 G HA3 -0.303 3.656 3.960 -0.002 0.000 0.186 180 G C -0.377 174.330 174.900 -0.322 0.000 1.000 180 G CA -0.001 44.990 45.100 -0.182 0.000 0.664 180 G HN 0.376 nan 8.290 nan 0.000 0.513 181 Y N 0.830 121.051 120.300 -0.131 0.000 2.319 181 Y HA 0.450 5.000 4.550 -0.000 0.000 0.328 181 Y C -1.654 174.004 175.900 -0.403 0.000 1.133 181 Y CA -1.963 56.009 58.100 -0.214 0.000 1.265 181 Y CB 0.817 39.178 38.460 -0.166 0.000 1.218 181 Y HN -0.020 nan 8.280 nan 0.000 0.508 182 P HA -0.086 nan 4.420 nan 0.000 0.264 182 P C -0.191 176.642 177.300 -0.779 0.000 1.183 182 P CA 0.669 63.257 63.100 -0.854 0.000 0.763 182 P CB 0.498 31.975 31.700 -0.372 0.000 0.807 183 D N 2.115 121.799 120.400 -1.195 0.000 2.785 183 D HA 0.245 4.884 4.640 -0.002 0.000 0.324 183 D C 1.051 177.125 176.300 -0.376 0.000 1.523 183 D CA 0.409 54.093 54.000 -0.526 0.000 0.789 183 D CB -0.132 40.505 40.800 -0.273 0.000 1.171 183 D HN 0.473 nan 8.370 nan 0.000 0.447 184 G N 0.993 109.503 108.800 -0.484 0.000 2.591 184 G HA2 -0.354 3.605 3.960 -0.002 0.000 0.298 184 G HA3 -0.354 3.605 3.960 -0.002 0.000 0.298 184 G C 1.031 175.452 174.900 -0.799 0.000 1.195 184 G CA 0.704 45.224 45.100 -0.967 0.000 0.989 184 G HN 0.739 nan 8.290 nan 0.000 0.551 185 S N -0.532 114.730 115.700 -0.730 0.000 2.631 185 S HA 0.373 4.842 4.470 -0.002 0.000 0.217 185 S C 0.799 174.831 174.600 -0.947 0.000 0.958 185 S CA 1.271 59.106 58.200 -0.609 0.000 0.920 185 S CB 0.105 63.124 63.200 -0.301 0.000 0.776 185 S HN 0.960 nan 8.310 nan 0.000 0.517 186 T N 3.147 117.421 114.554 -0.466 0.000 2.727 186 T HA 0.390 4.739 4.350 -0.002 0.000 0.298 186 T C -0.853 173.819 174.700 -0.046 0.000 0.942 186 T CA -0.202 61.723 62.100 -0.293 0.000 0.997 186 T CB -0.144 68.651 68.868 -0.121 0.000 0.917 186 T HN 0.375 nan 8.240 nan 0.000 0.487 187 Y N 1.484 121.738 120.300 -0.076 0.000 2.468 187 Y HA 0.634 5.183 4.550 -0.003 0.000 0.342 187 Y C 0.815 176.625 175.900 -0.150 0.000 1.021 187 Y CA -1.209 56.798 58.100 -0.155 0.000 1.079 187 Y CB 1.982 40.296 38.460 -0.244 0.000 1.226 187 Y HN 0.704 nan 8.280 nan 0.000 0.460 188 S N 0.618 116.334 115.700 0.027 0.000 2.615 188 S HA 0.821 5.290 4.470 -0.002 0.000 0.269 188 S C -1.188 173.384 174.600 -0.046 0.000 1.161 188 S CA -0.850 57.325 58.200 -0.041 0.000 0.817 188 S CB 1.487 64.692 63.200 0.008 0.000 1.131 188 S HN 0.826 nan 8.310 nan 0.000 0.467 189 V N -1.851 118.039 119.914 -0.041 0.000 3.141 189 V HA 0.926 5.045 4.120 -0.002 0.000 0.312 189 V C -0.122 175.993 176.094 0.035 0.000 1.157 189 V CA -0.679 61.616 62.300 -0.009 0.000 1.041 189 V CB 1.350 33.163 31.823 -0.016 0.000 1.071 189 V HN 1.122 nan 8.190 nan 0.000 0.441 190 S N 1.913 117.641 115.700 0.047 0.000 2.554 190 S HA 0.458 4.927 4.470 -0.002 0.000 0.278 190 S C -0.750 173.884 174.600 0.056 0.000 1.242 190 S CA -0.594 57.639 58.200 0.055 0.000 1.051 190 S CB 0.761 64.002 63.200 0.067 0.000 0.986 190 S HN 0.937 nan 8.310 nan 0.000 0.502 191 W N 6.077 127.231 121.300 -0.242 0.000 2.469 191 W HA 0.412 5.070 4.660 -0.003 0.000 0.320 191 W C -2.444 173.888 176.519 -0.310 0.000 1.086 191 W CA -2.659 54.482 57.345 -0.340 0.000 1.211 191 W CB 2.038 31.143 29.460 -0.592 0.000 1.298 191 W HN 0.576 nan 8.180 nan 0.000 0.525 192 P HA 0.061 nan 4.420 nan 0.000 0.257 192 P C 0.898 177.629 177.300 -0.948 0.000 1.325 192 P CA 0.448 62.523 63.100 -1.707 0.000 0.850 192 P CB 0.213 31.017 31.700 -1.494 0.000 1.324 193 A N 1.464 124.031 122.820 -0.422 0.000 1.978 193 A HA -0.166 4.153 4.320 -0.002 0.000 0.220 193 A C 2.248 179.746 177.584 -0.143 0.000 1.170 193 A CA 2.159 54.062 52.037 -0.222 0.000 0.636 193 A CB -1.382 17.577 19.000 -0.068 0.000 0.810 193 A HN 0.389 nan 8.150 nan 0.000 0.448 194 S N -0.622 115.042 115.700 -0.059 0.000 2.561 194 S HA 0.082 4.551 4.470 -0.002 0.000 0.225 194 S C 0.971 175.650 174.600 0.131 0.000 0.977 194 S CA 0.549 58.812 58.200 0.105 0.000 0.926 194 S CB -0.661 62.674 63.200 0.225 0.000 0.769 194 S HN 0.427 nan 8.310 nan 0.000 0.533 195 S N 3.385 119.040 115.700 -0.075 0.000 2.549 195 S HA 0.215 4.683 4.470 -0.002 0.000 0.286 195 S C -1.266 173.356 174.600 0.037 0.000 1.314 195 S CA -1.235 56.964 58.200 -0.001 0.000 1.062 195 S CB 0.874 63.858 63.200 -0.362 0.000 0.865 195 S HN 0.275 nan 8.310 nan 0.000 0.498 196 P HA 0.048 nan 4.420 nan 0.000 0.241 196 P C 0.151 177.620 177.300 0.283 0.000 1.191 196 P CA 0.460 63.671 63.100 0.184 0.000 0.771 196 P CB 0.044 31.802 31.700 0.097 0.000 0.929 197 N N 0.291 119.038 118.700 0.080 0.000 2.322 197 N HA 0.065 4.804 4.740 -0.002 0.000 0.194 197 N C 0.708 176.036 175.510 -0.303 0.000 1.126 197 N CA 0.267 53.200 53.050 -0.195 0.000 0.845 197 N CB 0.748 39.165 38.487 -0.116 0.000 0.976 197 N HN 0.210 nan 8.380 nan 0.000 0.475 198 V N -2.530 117.386 119.914 0.003 0.000 3.102 198 V HA 0.551 4.670 4.120 -0.002 0.000 0.312 198 V C -0.487 175.809 176.094 0.337 0.000 1.135 198 V CA -1.120 61.241 62.300 0.102 0.000 1.022 198 V CB 2.381 33.998 31.823 -0.343 0.000 1.056 198 V HN -0.246 nan 8.190 nan 0.000 0.436 199 I N 2.704 123.440 120.570 0.277 0.000 2.312 199 I HA 0.612 4.781 4.170 -0.002 0.000 0.291 199 I C 0.738 176.876 176.117 0.035 0.000 1.031 199 I CA -0.110 61.258 61.300 0.114 0.000 1.293 199 I CB 0.781 38.788 38.000 0.012 0.000 1.403 199 I HN 0.993 nan 8.210 nan 0.000 0.484 200 A N 7.286 130.119 122.820 0.022 0.000 2.289 200 A HA 0.629 4.948 4.320 -0.002 0.000 0.298 200 A C -0.296 177.261 177.584 -0.045 0.000 1.208 200 A CA -0.415 51.622 52.037 -0.001 0.000 0.845 200 A CB 0.674 19.693 19.000 0.033 0.000 1.125 200 A HN 0.463 nan 8.150 nan 0.000 0.517 201 V N 3.379 123.279 119.914 -0.024 0.000 2.350 201 V HA 0.584 4.703 4.120 -0.002 0.000 0.285 201 V C 0.967 177.070 176.094 0.014 0.000 1.014 201 V CA -0.037 62.243 62.300 -0.034 0.000 0.831 201 V CB 1.043 32.883 31.823 0.027 0.000 1.000 201 V HN 1.130 nan 8.190 nan 0.000 0.433 202 G N 3.019 111.802 108.800 -0.029 0.000 2.510 202 G HA2 0.694 4.653 3.960 -0.002 0.000 0.280 202 G HA3 0.694 4.653 3.960 -0.002 0.000 0.280 202 G C -0.023 174.907 174.900 0.051 0.000 1.386 202 G CA -0.233 44.877 45.100 0.017 0.000 1.047 202 G HN 1.023 nan 8.290 nan 0.000 0.527 203 G N -1.171 107.709 108.800 0.133 0.000 2.566 203 G HA2 0.609 4.568 3.960 -0.002 0.000 0.311 203 G HA3 0.609 4.568 3.960 -0.002 0.000 0.311 203 G C -0.364 174.663 174.900 0.211 0.000 1.322 203 G CA 0.161 45.378 45.100 0.195 0.000 0.969 203 G HN 0.925 nan 8.290 nan 0.000 0.490 204 T N -1.753 112.884 114.554 0.138 0.000 2.930 204 T HA 0.724 5.073 4.350 -0.002 0.000 0.290 204 T C -0.191 174.588 174.700 0.133 0.000 1.052 204 T CA -0.664 61.525 62.100 0.148 0.000 1.017 204 T CB 1.957 70.891 68.868 0.109 0.000 1.137 204 T HN 0.335 nan 8.240 nan 0.000 0.511 205 T N 2.632 117.272 114.554 0.144 0.000 2.743 205 T HA 0.488 4.837 4.350 -0.002 0.000 0.292 205 T C -0.599 174.066 174.700 -0.058 0.000 0.972 205 T CA -0.552 61.572 62.100 0.039 0.000 0.967 205 T CB 0.536 69.473 68.868 0.114 0.000 0.926 205 T HN 0.591 nan 8.240 nan 0.000 0.459 206 L N 5.240 126.350 121.223 -0.187 0.000 2.265 206 L HA 0.512 4.851 4.340 -0.002 0.000 0.289 206 L C -1.536 175.098 176.870 -0.393 0.000 1.033 206 L CA -0.610 54.117 54.840 -0.188 0.000 0.814 206 L CB 0.011 42.024 42.059 -0.076 0.000 1.203 206 L HN 0.546 nan 8.230 nan 0.000 0.423 207 Y N 2.721 122.914 120.300 -0.179 0.000 2.341 207 Y HA 0.676 5.225 4.550 -0.002 0.000 0.337 207 Y C 0.674 176.428 175.900 -0.244 0.000 1.014 207 Y CA -0.567 57.442 58.100 -0.151 0.000 1.111 207 Y CB 1.931 40.307 38.460 -0.139 0.000 1.194 207 Y HN 0.672 nan 8.280 nan 0.000 0.462 208 T N -1.878 112.680 114.554 0.006 0.000 2.924 208 T HA 0.584 4.933 4.350 -0.002 0.000 0.291 208 T C 0.074 174.783 174.700 0.015 0.000 1.045 208 T CA -1.034 61.047 62.100 -0.033 0.000 1.015 208 T CB 1.483 70.368 68.868 0.029 0.000 1.103 208 T HN 0.618 nan 8.240 nan 0.000 0.496 209 T N -0.977 113.578 114.554 0.001 0.000 2.816 209 T HA 0.297 4.646 4.350 -0.002 0.000 0.282 209 T C 1.727 176.439 174.700 0.019 0.000 0.993 209 T CA -0.059 62.048 62.100 0.012 0.000 0.994 209 T CB 0.560 69.436 68.868 0.012 0.000 1.025 209 T HN 0.869 nan 8.240 nan 0.000 0.529 210 S N 0.362 116.071 115.700 0.015 0.000 2.419 210 S HA -0.034 4.435 4.470 -0.002 0.000 0.233 210 S C 2.113 176.720 174.600 0.011 0.000 1.016 210 S CA 0.484 58.691 58.200 0.011 0.000 0.974 210 S CB -0.964 62.241 63.200 0.007 0.000 0.786 210 S HN 1.048 nan 8.310 nan 0.000 0.492 211 A N 0.694 123.522 122.820 0.013 0.000 2.238 211 A HA 0.567 4.885 4.320 -0.002 0.000 0.208 211 A C 1.740 179.333 177.584 0.016 0.000 1.177 211 A CA 0.535 52.580 52.037 0.013 0.000 0.804 211 A CB -1.033 17.975 19.000 0.014 0.000 0.823 211 A HN 1.504 nan 8.150 nan 0.000 0.482 212 G N -2.127 106.686 108.800 0.020 0.000 2.157 212 G HA2 0.102 4.061 3.960 -0.002 0.000 0.239 212 G HA3 0.102 4.061 3.960 -0.002 0.000 0.239 212 G C 0.437 175.343 174.900 0.011 0.000 0.982 212 G CA 0.283 45.399 45.100 0.026 0.000 0.650 212 G HN 1.511 nan 8.290 nan 0.000 0.527 213 A N -0.615 122.215 122.820 0.016 0.000 2.287 213 A HA 0.651 4.969 4.320 -0.002 0.000 0.273 213 A C 0.260 177.856 177.584 0.019 0.000 1.091 213 A CA -0.242 51.813 52.037 0.030 0.000 0.817 213 A CB 0.364 19.392 19.000 0.048 0.000 1.069 213 A HN 1.363 nan 8.150 nan 0.000 0.492 214 Y N 1.166 121.410 120.300 -0.094 0.000 2.810 214 Y HA 0.139 4.688 4.550 -0.002 0.000 0.332 214 Y C 1.472 177.320 175.900 -0.087 0.000 1.243 214 Y CA 1.619 59.630 58.100 -0.148 0.000 1.537 214 Y CB 0.789 39.123 38.460 -0.210 0.000 1.265 214 Y HN 0.685 nan 8.280 nan 0.000 0.572 215 S N 2.941 118.359 115.700 -0.470 0.000 2.877 215 S HA 0.191 4.659 4.470 -0.002 0.000 0.230 215 S C -0.273 174.117 174.600 -0.350 0.000 0.999 215 S CA 0.512 58.564 58.200 -0.247 0.000 0.866 215 S CB -0.054 63.072 63.200 -0.123 0.000 0.819 215 S HN 0.833 nan 8.310 nan 0.000 0.607 216 N N -0.072 118.283 118.700 -0.575 0.000 3.127 216 N HA 0.324 5.063 4.740 -0.002 0.000 0.239 216 N C -2.456 172.928 175.510 -0.211 0.000 1.407 216 N CA -0.396 52.471 53.050 -0.305 0.000 0.891 216 N CB 1.621 40.047 38.487 -0.103 0.000 1.447 216 N HN 0.262 nan 8.380 nan 0.000 0.507 217 E N 0.033 120.246 120.200 0.022 0.000 2.272 217 E HA 0.528 4.876 4.350 -0.002 0.000 0.269 217 E C -0.888 175.801 176.600 0.149 0.000 0.877 217 E CA -0.788 55.688 56.400 0.128 0.000 0.755 217 E CB 1.902 31.702 29.700 0.167 0.000 1.192 217 E HN 0.657 nan 8.360 nan 0.000 0.422 218 T N -1.978 112.694 114.554 0.195 0.000 2.905 218 T HA 0.502 4.851 4.350 -0.002 0.000 0.283 218 T C 0.205 174.989 174.700 0.140 0.000 1.031 218 T CA -0.781 61.410 62.100 0.152 0.000 1.002 218 T CB 0.904 69.880 68.868 0.180 0.000 1.200 218 T HN 0.135 nan 8.240 nan 0.000 0.560 219 V N 1.176 121.153 119.914 0.105 0.000 2.763 219 V HA 0.080 4.198 4.120 -0.002 0.000 0.306 219 V C 0.142 176.356 176.094 0.201 0.000 1.059 219 V CA -0.392 61.973 62.300 0.109 0.000 1.138 219 V CB -0.022 31.829 31.823 0.047 0.000 0.940 219 V HN 0.858 nan 8.190 nan 0.000 0.489 220 W N 6.936 128.256 121.300 0.032 0.000 2.529 220 W HA 0.348 5.007 4.660 -0.003 0.000 0.319 220 W C 0.091 176.649 176.519 0.065 0.000 1.362 220 W CA -0.552 56.824 57.345 0.052 0.000 1.348 220 W CB -0.192 29.302 29.460 0.056 0.000 1.403 220 W HN 0.625 nan 8.180 nan 0.000 0.519 221 N N 5.032 123.669 118.700 -0.105 0.000 2.655 221 N HA 0.049 4.788 4.740 -0.002 0.000 0.277 221 N C -0.705 174.777 175.510 -0.047 0.000 1.177 221 N CA -0.245 52.641 53.050 -0.273 0.000 0.882 221 N CB 0.970 39.388 38.487 -0.115 0.000 1.481 221 N HN 0.639 nan 8.380 nan 0.000 0.547 222 E N 1.502 121.680 120.200 -0.037 0.000 2.451 222 E HA 0.299 4.647 4.350 -0.002 0.000 0.194 222 E C 0.923 177.605 176.600 0.136 0.000 1.027 222 E CA -0.002 56.488 56.400 0.150 0.000 0.914 222 E CB 0.229 30.113 29.700 0.305 0.000 1.054 222 E HN 0.867 nan 8.360 nan 0.000 0.461 223 G N 1.196 110.057 108.800 0.101 0.000 2.598 223 G HA2 -0.301 3.658 3.960 -0.002 0.000 0.244 223 G HA3 -0.301 3.658 3.960 -0.002 0.000 0.244 223 G C -0.335 174.628 174.900 0.105 0.000 1.302 223 G CA -0.647 44.539 45.100 0.143 0.000 0.903 223 G HN 0.143 nan 8.290 nan 0.000 0.575 224 L N 1.735 122.987 121.223 0.049 0.000 2.334 224 L HA 0.475 4.813 4.340 -0.002 0.000 0.277 224 L C 0.741 177.672 176.870 0.101 0.000 1.075 224 L CA -0.654 54.175 54.840 -0.017 0.000 0.804 224 L CB 1.226 43.179 42.059 -0.177 0.000 1.174 224 L HN 0.913 nan 8.230 nan 0.000 0.438 225 D N 0.266 120.773 120.400 0.178 0.000 2.447 225 D HA 0.033 4.672 4.640 -0.002 0.000 0.265 225 D C 1.056 177.412 176.300 0.094 0.000 1.250 225 D CA -0.293 53.809 54.000 0.171 0.000 1.046 225 D CB 0.554 41.551 40.800 0.328 0.000 1.095 225 D HN 0.495 nan 8.370 nan 0.000 0.555 226 S N -1.004 114.749 115.700 0.087 0.000 2.474 226 S HA -0.131 4.338 4.470 -0.002 0.000 0.235 226 S C 1.035 175.682 174.600 0.079 0.000 0.997 226 S CA 0.314 58.554 58.200 0.068 0.000 0.949 226 S CB -0.513 62.721 63.200 0.056 0.000 0.766 226 S HN 0.456 nan 8.310 nan 0.000 0.517 227 N N 1.399 120.162 118.700 0.105 0.000 2.412 227 N HA 0.177 4.916 4.740 -0.002 0.000 0.184 227 N C 1.277 176.883 175.510 0.161 0.000 1.101 227 N CA 0.845 53.980 53.050 0.141 0.000 0.881 227 N CB 0.278 38.881 38.487 0.193 0.000 0.969 227 N HN 0.683 nan 8.380 nan 0.000 0.459 228 G N 0.868 109.695 108.800 0.045 0.000 2.141 228 G HA2 -0.253 3.705 3.960 -0.002 0.000 0.231 228 G HA3 -0.253 3.705 3.960 -0.002 0.000 0.231 228 G C 0.061 174.753 174.900 -0.347 0.000 0.984 228 G CA -0.143 44.930 45.100 -0.045 0.000 0.660 228 G HN 0.344 nan 8.290 nan 0.000 0.525 229 K N 0.442 120.546 120.400 -0.493 0.000 2.205 229 K HA 0.580 4.899 4.320 -0.002 0.000 0.279 229 K C 0.174 176.452 176.600 -0.535 0.000 1.027 229 K CA -0.881 54.901 56.287 -0.841 0.000 0.932 229 K CB 0.851 32.894 32.500 -0.761 0.000 1.032 229 K HN 0.202 nan 8.250 nan 0.000 0.466 230 L N 5.123 126.010 121.223 -0.560 0.000 2.380 230 L HA 0.231 4.570 4.340 -0.002 0.000 0.273 230 L C -1.435 175.081 176.870 -0.589 0.000 1.138 230 L CA 0.351 54.961 54.840 -0.383 0.000 0.832 230 L CB 0.230 42.167 42.059 -0.203 0.000 1.124 230 L HN 0.553 nan 8.230 nan 0.000 0.454 231 W N 6.212 127.380 121.300 -0.221 0.000 2.338 231 W HA 0.745 5.403 4.660 -0.004 0.000 0.315 231 W C -0.216 175.791 176.519 -0.854 0.000 1.005 231 W CA -0.156 57.007 57.345 -0.304 0.000 1.380 231 W CB 1.297 30.755 29.460 -0.003 0.000 1.235 231 W HN 0.827 nan 8.180 nan 0.000 0.409 232 A N 1.347 123.524 122.820 -1.071 0.000 2.601 232 A HA 0.614 4.932 4.320 -0.002 0.000 0.291 232 A C -0.672 176.378 177.584 -0.889 0.000 1.075 232 A CA -0.786 50.481 52.037 -1.282 0.000 0.671 232 A CB 1.196 19.851 19.000 -0.574 0.000 1.277 232 A HN 0.129 nan 8.150 nan 0.000 0.417 233 T N 0.736 115.055 114.554 -0.393 0.000 2.853 233 T HA 0.449 4.798 4.350 -0.002 0.000 0.298 233 T C 0.852 175.537 174.700 -0.027 0.000 0.978 233 T CA 0.814 62.960 62.100 0.077 0.000 1.152 233 T CB -0.281 68.706 68.868 0.199 0.000 0.914 233 T HN 1.609 nan 8.240 nan 0.000 0.539 234 G N 2.684 111.507 108.800 0.038 0.000 2.441 234 G HA2 0.532 4.491 3.960 -0.002 0.000 0.243 234 G HA3 0.532 4.491 3.960 -0.002 0.000 0.243 234 G C 0.186 175.084 174.900 -0.004 0.000 1.281 234 G CA -0.069 45.031 45.100 0.000 0.000 0.854 234 G HN 1.093 nan 8.290 nan 0.000 0.560 235 G N -0.717 108.073 108.800 -0.017 0.000 2.556 235 G HA2 0.790 4.749 3.960 -0.002 0.000 0.294 235 G HA3 0.790 4.749 3.960 -0.002 0.000 0.294 235 G C -0.202 174.692 174.900 -0.010 0.000 1.516 235 G CA 0.396 45.493 45.100 -0.005 0.000 0.824 235 G HN 1.941 nan 8.290 nan 0.000 0.535 236 G N -0.683 108.135 108.800 0.029 0.000 2.439 236 G HA2 0.630 4.589 3.960 -0.002 0.000 0.186 236 G HA3 0.630 4.589 3.960 -0.002 0.000 0.186 236 G C -1.340 173.660 174.900 0.167 0.000 1.260 236 G CA 0.506 45.506 45.100 -0.166 0.000 1.020 236 G HN 2.173 nan 8.290 nan 0.000 0.470 237 Y N -0.876 119.438 120.300 0.023 0.000 2.562 237 Y HA 0.849 5.398 4.550 -0.001 0.000 0.345 237 Y C 0.113 176.033 175.900 0.033 0.000 1.045 237 Y CA -0.724 57.422 58.100 0.077 0.000 1.028 237 Y CB 1.500 40.006 38.460 0.076 0.000 1.297 237 Y HN 0.853 nan 8.280 nan 0.000 0.463 238 S N 0.629 116.413 115.700 0.141 0.000 2.562 238 S HA 0.172 4.641 4.470 -0.002 0.000 0.281 238 S C 1.004 175.623 174.600 0.031 0.000 1.333 238 S CA -0.071 58.162 58.200 0.055 0.000 1.052 238 S CB 0.677 63.956 63.200 0.133 0.000 0.884 238 S HN 1.166 nan 8.310 nan 0.000 0.506 239 V N 3.613 123.396 119.914 -0.219 0.000 3.306 239 V HA 0.123 4.242 4.120 -0.002 0.000 0.264 239 V C 0.966 176.825 176.094 -0.392 0.000 1.149 239 V CA 0.965 63.066 62.300 -0.333 0.000 1.143 239 V CB -1.444 30.049 31.823 -0.550 0.000 0.767 239 V HN 0.943 nan 8.190 nan 0.000 0.476 240 Y N -0.264 120.060 120.300 0.041 0.000 2.506 240 Y HA 0.411 4.960 4.550 -0.003 0.000 0.287 240 Y C 1.460 177.372 175.900 0.019 0.000 1.147 240 Y CA -0.362 57.745 58.100 0.011 0.000 1.241 240 Y CB 0.163 38.603 38.460 -0.033 0.000 1.279 240 Y HN 0.105 nan 8.280 nan 0.000 0.527 241 E N 1.817 122.131 120.200 0.189 0.000 2.316 241 E HA 0.137 4.486 4.350 -0.002 0.000 0.275 241 E C -0.309 176.323 176.600 0.053 0.000 1.029 241 E CA -0.033 56.441 56.400 0.124 0.000 0.871 241 E CB 1.326 31.115 29.700 0.150 0.000 1.022 241 E HN 0.109 nan 8.360 nan 0.000 0.418 242 S N 2.244 117.949 115.700 0.010 0.000 2.579 242 S HA 0.021 4.489 4.470 -0.002 0.000 0.275 242 S C 0.528 175.062 174.600 -0.110 0.000 1.345 242 S CA -0.313 57.858 58.200 -0.047 0.000 1.031 242 S CB 0.701 63.866 63.200 -0.058 0.000 0.892 242 S HN 0.339 nan 8.310 nan 0.000 0.529 243 K N 2.927 123.232 120.400 -0.157 0.000 2.412 243 K HA 0.103 4.422 4.320 -0.002 0.000 0.284 243 K C -2.334 174.035 176.600 -0.384 0.000 1.046 243 K CA -1.348 54.782 56.287 -0.263 0.000 0.999 243 K CB 0.100 32.444 32.500 -0.261 0.000 0.941 243 K HN 0.248 nan 8.250 nan 0.000 0.474 244 P HA -0.035 nan 4.420 nan 0.000 0.271 244 P C 0.185 176.923 177.300 -0.937 0.000 1.218 244 P CA -0.191 62.328 63.100 -0.969 0.000 0.780 244 P CB 1.496 32.094 31.700 -1.837 0.000 0.901 245 S N 1.912 117.234 115.700 -0.631 0.000 2.419 245 S HA -0.135 4.334 4.470 -0.002 0.000 0.233 245 S C 1.413 175.870 174.600 -0.238 0.000 1.016 245 S CA 1.035 59.045 58.200 -0.317 0.000 0.974 245 S CB -0.892 62.233 63.200 -0.125 0.000 0.786 245 S HN 0.632 nan 8.310 nan 0.000 0.492 246 W N 1.130 122.352 121.300 -0.130 0.000 2.525 246 W HA 0.149 4.807 4.660 -0.003 0.000 0.259 246 W C 1.701 178.079 176.519 -0.236 0.000 1.253 246 W CA 0.578 57.843 57.345 -0.134 0.000 1.262 246 W CB -0.708 28.681 29.460 -0.118 0.000 1.122 246 W HN 0.295 nan 8.180 nan 0.000 0.607 247 Q N 0.835 120.309 119.800 -0.543 0.000 2.444 247 Q HA -0.020 4.319 4.340 -0.002 0.000 0.206 247 Q C 1.903 177.733 176.000 -0.283 0.000 0.948 247 Q CA 0.899 56.392 55.803 -0.517 0.000 0.946 247 Q CB -0.094 28.215 28.738 -0.715 0.000 1.027 247 Q HN 0.306 nan 8.270 nan 0.000 0.513 248 S N 0.471 116.053 115.700 -0.197 0.000 2.440 248 S HA -0.114 4.355 4.470 -0.002 0.000 0.238 248 S C 1.815 176.379 174.600 -0.060 0.000 1.010 248 S CA 0.647 58.769 58.200 -0.130 0.000 0.972 248 S CB -0.078 63.065 63.200 -0.095 0.000 0.774 248 S HN 0.276 nan 8.310 nan 0.000 0.501 249 V N 1.794 121.722 119.914 0.023 0.000 2.913 249 V HA -0.002 4.116 4.120 -0.002 0.000 0.260 249 V C 0.461 176.589 176.094 0.055 0.000 1.098 249 V CA 0.925 63.283 62.300 0.097 0.000 1.121 249 V CB -0.177 31.789 31.823 0.238 0.000 0.714 249 V HN 0.293 nan 8.190 nan 0.000 0.487 250 V N 1.748 121.613 119.914 -0.082 0.000 2.313 250 V HA 0.251 4.369 4.120 -0.002 0.000 0.252 250 V C 0.564 176.546 176.094 -0.187 0.000 1.112 250 V CA 0.266 62.432 62.300 -0.224 0.000 0.984 250 V CB 0.277 31.735 31.823 -0.609 0.000 1.157 250 V HN 0.396 nan 8.190 nan 0.000 0.493 251 S N 3.645 119.288 115.700 -0.094 0.000 2.592 251 S HA 0.530 4.998 4.470 -0.002 0.000 0.271 251 S C 1.231 175.786 174.600 -0.075 0.000 1.326 251 S CA 0.624 58.779 58.200 -0.075 0.000 1.024 251 S CB 0.873 64.053 63.200 -0.034 0.000 0.921 251 S HN 1.737 nan 8.310 nan 0.000 0.527 252 G N 1.904 110.665 108.800 -0.065 0.000 2.149 252 G HA2 -0.191 3.768 3.960 -0.002 0.000 0.235 252 G HA3 -0.191 3.768 3.960 -0.002 0.000 0.235 252 G C 0.060 174.935 174.900 -0.042 0.000 1.018 252 G CA 0.338 45.414 45.100 -0.040 0.000 0.728 252 G HN 1.324 nan 8.290 nan 0.000 0.508 253 T N -1.692 112.807 114.554 -0.092 0.000 2.924 253 T HA 0.816 5.165 4.350 -0.002 0.000 0.291 253 T C -2.010 172.595 174.700 -0.158 0.000 1.045 253 T CA -1.285 60.753 62.100 -0.103 0.000 1.015 253 T CB 3.044 71.801 68.868 -0.186 0.000 1.103 253 T HN 0.144 nan 8.240 nan 0.000 0.496 254 P HA 0.289 nan 4.420 nan 0.000 0.274 254 P C 0.697 177.869 177.300 -0.214 0.000 1.256 254 P CA -0.338 62.602 63.100 -0.267 0.000 0.795 254 P CB 0.077 31.485 31.700 -0.487 0.000 1.038 255 G N 1.083 109.782 108.800 -0.167 0.000 3.392 255 G HA2 0.081 4.039 3.960 -0.002 0.000 0.247 255 G HA3 0.081 4.039 3.960 -0.002 0.000 0.247 255 G C 0.322 175.152 174.900 -0.115 0.000 1.161 255 G CA -0.214 44.804 45.100 -0.137 0.000 1.739 255 G HN 0.220 nan 8.290 nan 0.000 0.619 256 R N -0.181 120.249 120.500 -0.117 0.000 2.837 256 R HA 0.410 4.748 4.340 -0.002 0.000 0.271 256 R C -0.395 175.879 176.300 -0.044 0.000 0.993 256 R CA -1.215 54.865 56.100 -0.033 0.000 0.931 256 R CB 0.990 31.341 30.300 0.085 0.000 1.206 256 R HN 0.129 nan 8.270 nan 0.000 0.474 257 R N 2.538 123.037 120.500 -0.001 0.000 2.446 257 R HA 0.107 4.446 4.340 -0.002 0.000 0.314 257 R C -0.528 175.824 176.300 0.085 0.000 1.003 257 R CA 0.194 56.289 56.100 -0.008 0.000 1.018 257 R CB -0.433 29.890 30.300 0.038 0.000 0.945 257 R HN 0.460 nan 8.270 nan 0.000 0.419 258 L N 6.409 127.645 121.223 0.022 0.000 2.350 258 L HA 0.435 4.773 4.340 -0.002 0.000 0.275 258 L C 0.084 177.138 176.870 0.306 0.000 1.099 258 L CA -0.855 54.078 54.840 0.154 0.000 0.808 258 L CB 0.756 42.655 42.059 -0.267 0.000 1.149 258 L HN 0.503 nan 8.230 nan 0.000 0.442 259 L N 1.322 122.805 121.223 0.435 0.000 2.469 259 L HA 0.816 5.154 4.340 -0.002 0.000 0.256 259 L C -2.923 174.071 176.870 0.206 0.000 1.006 259 L CA -1.735 53.299 54.840 0.324 0.000 0.832 259 L CB 1.751 43.916 42.059 0.176 0.000 1.421 259 L HN 0.190 nan 8.230 nan 0.000 0.410 260 P HA 0.244 nan 4.420 nan 0.000 0.277 260 P C -0.840 176.529 177.300 0.114 0.000 1.271 260 P CA -0.087 63.035 63.100 0.036 0.000 0.795 260 P CB 1.097 32.751 31.700 -0.076 0.000 1.101 261 D N -0.558 119.907 120.400 0.108 0.000 2.149 261 D HA 0.082 4.721 4.640 -0.002 0.000 0.206 261 D C 1.029 177.272 176.300 -0.094 0.000 0.967 261 D CA 1.335 55.445 54.000 0.184 0.000 0.848 261 D CB 0.279 41.198 40.800 0.198 0.000 0.998 261 D HN 0.462 nan 8.370 nan 0.000 0.474 262 I N -3.032 117.375 120.570 -0.273 0.000 3.191 262 I HA 0.563 4.731 4.170 -0.002 0.000 0.313 262 I C -1.140 174.746 176.117 -0.385 0.000 1.193 262 I CA -0.799 60.248 61.300 -0.421 0.000 0.968 262 I CB 2.614 40.224 38.000 -0.649 0.000 1.262 262 I HN -0.372 nan 8.210 nan 0.000 0.456 263 S N 1.125 116.511 115.700 -0.523 0.000 2.564 263 S HA 0.832 5.301 4.470 -0.002 0.000 0.274 263 S C -1.225 172.943 174.600 -0.721 0.000 1.124 263 S CA -0.405 57.561 58.200 -0.391 0.000 0.869 263 S CB 1.872 64.925 63.200 -0.244 0.000 1.105 263 S HN 0.548 nan 8.310 nan 0.000 0.472 264 F N 0.312 120.174 119.950 -0.147 0.000 2.824 264 F HA 0.411 4.937 4.527 -0.002 0.000 0.330 264 F C 0.006 175.764 175.800 -0.070 0.000 1.175 264 F CA -1.018 56.873 58.000 -0.180 0.000 0.974 264 F CB 0.493 39.255 39.000 -0.396 0.000 1.430 264 F HN 0.451 nan 8.300 nan 0.000 0.507 265 D N 0.398 120.926 120.400 0.213 0.000 2.583 265 D HA 0.330 4.968 4.640 -0.002 0.000 0.232 265 D C 0.181 176.434 176.300 -0.078 0.000 1.128 265 D CA 0.977 55.029 54.000 0.086 0.000 0.859 265 D CB 1.118 41.999 40.800 0.135 0.000 1.169 265 D HN 0.664 nan 8.370 nan 0.000 0.481 266 A N 3.143 125.842 122.820 -0.202 0.000 2.334 266 A HA 0.496 4.815 4.320 -0.002 0.000 0.184 266 A C 0.753 177.759 177.584 -0.964 0.000 1.594 266 A CA 0.478 52.188 52.037 -0.546 0.000 1.162 266 A CB -0.137 18.518 19.000 -0.574 0.000 1.426 266 A HN 0.675 nan 8.150 nan 0.000 0.494 267 A N 0.576 122.995 122.820 -0.670 0.000 2.477 267 A HA 0.344 4.663 4.320 -0.002 0.000 0.246 267 A C 1.188 178.589 177.584 -0.304 0.000 1.078 267 A CA 0.349 52.062 52.037 -0.540 0.000 0.770 267 A CB 0.288 19.255 19.000 -0.055 0.000 1.011 267 A HN 0.371 nan 8.150 nan 0.000 0.494 268 Q N 2.623 122.305 119.800 -0.197 0.000 2.135 268 Q HA -0.163 4.176 4.340 -0.002 0.000 0.204 268 Q C 1.791 177.741 176.000 -0.084 0.000 0.981 268 Q CA 2.286 58.008 55.803 -0.134 0.000 0.856 268 Q CB -0.489 28.182 28.738 -0.112 0.000 0.902 268 Q HN 0.963 nan 8.270 nan 0.000 0.425 269 G N -0.072 108.701 108.800 -0.045 0.000 2.559 269 G HA2 -0.173 3.785 3.960 -0.002 0.000 0.216 269 G HA3 -0.173 3.785 3.960 -0.002 0.000 0.216 269 G C 1.054 175.908 174.900 -0.076 0.000 1.126 269 G CA 1.364 46.436 45.100 -0.047 0.000 0.778 269 G HN 0.523 nan 8.290 nan 0.000 0.543 270 T N -2.826 111.684 114.554 -0.074 0.000 3.288 270 T HA 0.533 4.882 4.350 -0.002 0.000 0.293 270 T C 1.005 175.761 174.700 0.093 0.000 1.008 270 T CA 0.260 62.345 62.100 -0.026 0.000 0.929 270 T CB 0.855 69.670 68.868 -0.088 0.000 1.152 270 T HN 0.227 nan 8.240 nan 0.000 0.517 271 G N 1.167 109.980 108.800 0.022 0.000 2.508 271 G HA2 0.630 4.589 3.960 -0.002 0.000 0.278 271 G HA3 0.630 4.589 3.960 -0.002 0.000 0.278 271 G C -0.089 174.890 174.900 0.133 0.000 1.389 271 G CA -0.506 44.624 45.100 0.049 0.000 1.050 271 G HN 0.719 nan 8.290 nan 0.000 0.522 272 A N -0.850 122.050 122.820 0.132 0.000 2.303 272 A HA 0.620 4.939 4.320 -0.002 0.000 0.317 272 A C -0.202 177.389 177.584 0.011 0.000 1.149 272 A CA -0.568 51.556 52.037 0.144 0.000 0.822 272 A CB 0.741 19.884 19.000 0.239 0.000 1.131 272 A HN 0.443 nan 8.150 nan 0.000 0.493 273 L N 3.727 124.930 121.223 -0.034 0.000 2.283 273 L HA 0.311 4.649 4.340 -0.002 0.000 0.287 273 L C -0.616 176.172 176.870 -0.137 0.000 1.073 273 L CA 0.172 54.948 54.840 -0.107 0.000 0.822 273 L CB 0.204 42.181 42.059 -0.136 0.000 1.186 273 L HN 0.466 nan 8.230 nan 0.000 0.436 274 I N 4.111 124.590 120.570 -0.152 0.000 2.498 274 I HA 0.255 4.423 4.170 -0.002 0.000 0.290 274 I C -0.230 175.802 176.117 -0.141 0.000 1.032 274 I CA -0.796 60.434 61.300 -0.116 0.000 1.073 274 I CB 1.713 39.687 38.000 -0.044 0.000 1.251 274 I HN 0.344 nan 8.210 nan 0.000 0.426 275 Y N 4.471 124.806 120.300 0.058 0.000 2.436 275 Y HA 0.182 4.730 4.550 -0.003 0.000 0.336 275 Y C 0.688 176.609 175.900 0.035 0.000 1.049 275 Y CA 0.173 58.309 58.100 0.061 0.000 1.294 275 Y CB 0.394 38.909 38.460 0.091 0.000 1.179 275 Y HN 0.508 nan 8.280 nan 0.000 0.520 276 N N 2.425 121.233 118.700 0.181 0.000 2.480 276 N HA 0.185 4.923 4.740 -0.002 0.000 0.289 276 N C -1.387 174.260 175.510 0.229 0.000 1.073 276 N CA -0.940 52.196 53.050 0.143 0.000 0.885 276 N CB 0.234 38.792 38.487 0.118 0.000 1.421 276 N HN 0.524 nan 8.380 nan 0.000 0.503 277 Y N 2.545 122.883 120.300 0.063 0.000 3.491 277 Y HA -0.243 4.306 4.550 -0.001 0.000 0.215 277 Y C 1.579 177.517 175.900 0.063 0.000 1.219 277 Y CA 1.640 59.770 58.100 0.050 0.000 1.485 277 Y CB -1.348 37.131 38.460 0.032 0.000 1.450 277 Y HN 0.962 nan 8.280 nan 0.000 0.603 278 G N -1.585 107.311 108.800 0.161 0.000 2.225 278 G HA2 -0.282 3.676 3.960 -0.002 0.000 0.254 278 G HA3 -0.282 3.676 3.960 -0.002 0.000 0.254 278 G C 0.047 175.076 174.900 0.215 0.000 0.988 278 G CA 0.339 45.531 45.100 0.154 0.000 0.625 278 G HN 0.365 nan 8.290 nan 0.000 0.527 279 Q N -0.169 119.755 119.800 0.207 0.000 2.312 279 Q HA 0.654 4.992 4.340 -0.002 0.000 0.263 279 Q C 0.221 176.289 176.000 0.112 0.000 0.995 279 Q CA -0.627 55.270 55.803 0.157 0.000 0.853 279 Q CB 1.993 30.791 28.738 0.100 0.000 1.300 279 Q HN 0.398 nan 8.270 nan 0.000 0.448 280 L N 2.681 123.921 121.223 0.030 0.000 2.380 280 L HA 0.201 4.539 4.340 -0.002 0.000 0.273 280 L C 0.219 177.046 176.870 -0.072 0.000 1.138 280 L CA -0.042 54.727 54.840 -0.119 0.000 0.832 280 L CB 0.533 42.467 42.059 -0.210 0.000 1.124 280 L HN 0.312 nan 8.230 nan 0.000 0.454 281 Q N 3.144 122.893 119.800 -0.084 0.000 2.397 281 Q HA 0.299 4.638 4.340 -0.002 0.000 0.275 281 Q C -1.224 174.727 176.000 -0.080 0.000 1.090 281 Q CA -0.642 55.123 55.803 -0.064 0.000 0.809 281 Q CB 2.671 31.386 28.738 -0.038 0.000 1.362 281 Q HN 0.487 nan 8.270 nan 0.000 0.431 282 Q N 2.404 122.158 119.800 -0.077 0.000 2.331 282 Q HA 0.552 4.891 4.340 -0.002 0.000 0.257 282 Q C -1.115 174.838 176.000 -0.079 0.000 0.957 282 Q CA -0.077 55.680 55.803 -0.077 0.000 0.923 282 Q CB 0.545 29.234 28.738 -0.082 0.000 1.212 282 Q HN 0.550 nan 8.270 nan 0.000 0.443 283 I N 3.019 123.547 120.570 -0.070 0.000 2.545 283 I HA 0.610 4.779 4.170 -0.002 0.000 0.292 283 I C 0.298 176.358 176.117 -0.096 0.000 1.040 283 I CA -0.819 60.431 61.300 -0.084 0.000 1.068 283 I CB 2.242 40.203 38.000 -0.064 0.000 1.251 283 I HN 0.738 nan 8.210 nan 0.000 0.424 284 G N 2.640 111.345 108.800 -0.158 0.000 3.257 284 G HA2 0.859 4.818 3.960 -0.002 0.000 0.205 284 G HA3 0.859 4.818 3.960 -0.002 0.000 0.205 284 G C -0.351 174.379 174.900 -0.284 0.000 1.234 284 G CA -0.620 44.324 45.100 -0.260 0.000 0.918 284 G HN 1.087 nan 8.290 nan 0.000 0.602 285 G N -2.418 106.029 108.800 -0.587 0.000 2.612 285 G HA2 0.288 4.247 3.960 -0.002 0.000 0.686 285 G HA3 0.288 4.247 3.960 -0.002 0.000 0.686 285 G C 0.812 175.512 174.900 -0.334 0.000 1.274 285 G CA 0.617 45.429 45.100 -0.480 0.000 0.849 285 G HN 1.768 nan 8.290 nan 0.000 0.595 286 T N -1.794 112.749 114.554 -0.018 0.000 3.051 286 T HA 0.011 4.360 4.350 -0.002 0.000 0.269 286 T C 2.587 177.330 174.700 0.071 0.000 1.127 286 T CA 2.158 64.305 62.100 0.079 0.000 1.107 286 T CB -0.407 68.584 68.868 0.204 0.000 0.898 286 T HN 1.860 nan 8.240 nan 0.000 0.517 287 S N 1.361 117.108 115.700 0.078 0.000 2.442 287 S HA -0.025 4.444 4.470 -0.002 0.000 0.236 287 S C 1.786 176.403 174.600 0.028 0.000 1.007 287 S CA 0.824 59.072 58.200 0.081 0.000 0.965 287 S CB -0.582 62.672 63.200 0.090 0.000 0.773 287 S HN 0.443 nan 8.310 nan 0.000 0.504 288 L N 1.679 122.880 121.223 -0.038 0.000 2.168 288 L HA 0.452 4.791 4.340 -0.002 0.000 0.203 288 L C 2.531 179.337 176.870 -0.107 0.000 1.078 288 L CA 1.381 56.176 54.840 -0.076 0.000 0.780 288 L CB -1.261 40.731 42.059 -0.111 0.000 0.939 288 L HN 0.228 nan 8.230 nan 0.000 0.451 289 A N -0.956 121.819 122.820 -0.074 0.000 1.902 289 A HA -0.231 4.087 4.320 -0.002 0.000 0.217 289 A C 2.511 180.099 177.584 0.005 0.000 1.181 289 A CA 2.065 54.090 52.037 -0.021 0.000 0.623 289 A CB -1.247 17.787 19.000 0.056 0.000 0.818 289 A HN 0.571 nan 8.150 nan 0.000 0.443 290 S N -0.045 115.684 115.700 0.050 0.000 2.348 290 S HA -0.092 4.377 4.470 -0.002 0.000 0.221 290 S C -0.118 174.512 174.600 0.050 0.000 1.033 290 S CA 1.638 59.900 58.200 0.104 0.000 1.010 290 S CB -0.920 62.356 63.200 0.127 0.000 0.891 290 S HN 0.444 nan 8.310 nan 0.000 0.442 291 P HA -0.023 nan 4.420 nan 0.000 0.220 291 P C 1.457 178.667 177.300 -0.151 0.000 1.148 291 P CA 0.973 64.046 63.100 -0.045 0.000 0.803 291 P CB -0.257 31.436 31.700 -0.013 0.000 0.782 292 I N -1.207 119.201 120.570 -0.270 0.000 2.142 292 I HA -0.252 3.916 4.170 -0.002 0.000 0.240 292 I C 2.496 178.275 176.117 -0.564 0.000 1.078 292 I CA 1.528 62.543 61.300 -0.475 0.000 1.343 292 I CB -0.725 36.829 38.000 -0.744 0.000 1.046 292 I HN -0.143 nan 8.210 nan 0.000 0.405 293 F N 1.248 120.743 119.950 -0.758 0.000 2.095 293 F HA -0.260 4.266 4.527 -0.003 0.000 0.298 293 F C 2.429 178.115 175.800 -0.190 0.000 1.104 293 F CA 1.671 59.305 58.000 -0.610 0.000 1.232 293 F CB -0.167 38.668 39.000 -0.274 0.000 0.987 293 F HN -0.235 nan 8.300 nan 0.000 0.475 294 V N 0.694 120.397 119.914 -0.352 0.000 2.287 294 V HA -0.300 3.818 4.120 -0.002 0.000 0.248 294 V C 2.745 178.689 176.094 -0.250 0.000 1.053 294 V CA 2.090 64.200 62.300 -0.317 0.000 1.027 294 V CB -1.626 30.131 31.823 -0.110 0.000 0.646 294 V HN 0.599 nan 8.190 nan 0.000 0.447 295 G N -0.496 108.189 108.800 -0.192 0.000 2.418 295 G HA2 -0.192 3.766 3.960 -0.002 0.000 0.217 295 G HA3 -0.192 3.766 3.960 -0.002 0.000 0.217 295 G C 1.575 176.398 174.900 -0.128 0.000 1.158 295 G CA 0.932 45.957 45.100 -0.126 0.000 0.771 295 G HN 0.465 nan 8.290 nan 0.000 0.545 296 L N -1.006 120.115 121.223 -0.170 0.000 2.056 296 L HA -0.034 4.304 4.340 -0.002 0.000 0.207 296 L C 2.655 179.495 176.870 -0.050 0.000 1.078 296 L CA 1.064 55.848 54.840 -0.093 0.000 0.749 296 L CB -0.447 41.545 42.059 -0.111 0.000 0.901 296 L HN 0.457 nan 8.230 nan 0.000 0.433 297 W N 1.120 122.174 121.300 -0.409 0.000 2.363 297 W HA -0.216 4.443 4.660 -0.002 0.000 0.296 297 W C 2.367 178.740 176.519 -0.244 0.000 1.212 297 W CA 1.225 58.341 57.345 -0.381 0.000 1.260 297 W CB 0.114 29.085 29.460 -0.815 0.000 1.131 297 W HN 0.175 nan 8.180 nan 0.000 0.530 298 A N 1.149 123.820 122.820 -0.248 0.000 1.972 298 A HA -0.198 4.120 4.320 -0.002 0.000 0.219 298 A C 1.955 179.389 177.584 -0.250 0.000 1.169 298 A CA 1.548 53.419 52.037 -0.277 0.000 0.635 298 A CB -0.749 18.150 19.000 -0.167 0.000 0.810 298 A HN 0.375 nan 8.150 nan 0.000 0.446 299 R N -0.434 119.958 120.500 -0.181 0.000 2.081 299 R HA -0.053 4.285 4.340 -0.002 0.000 0.235 299 R C 1.950 178.133 176.300 -0.195 0.000 1.131 299 R CA 1.513 57.529 56.100 -0.141 0.000 0.960 299 R CB -0.559 29.697 30.300 -0.073 0.000 0.856 299 R HN 0.494 nan 8.270 nan 0.000 0.436 300 L N 0.718 121.782 121.223 -0.264 0.000 2.141 300 L HA -0.177 4.162 4.340 -0.002 0.000 0.209 300 L C 2.644 179.236 176.870 -0.464 0.000 1.094 300 L CA 0.976 55.614 54.840 -0.337 0.000 0.763 300 L CB -0.446 41.411 42.059 -0.336 0.000 0.908 300 L HN 0.218 nan 8.230 nan 0.000 0.437 301 Q N -0.302 119.132 119.800 -0.611 0.000 2.050 301 Q HA -0.179 4.160 4.340 -0.002 0.000 0.202 301 Q C 2.468 178.302 176.000 -0.277 0.000 0.980 301 Q CA 1.730 57.240 55.803 -0.489 0.000 0.840 301 Q CB -0.413 28.024 28.738 -0.502 0.000 0.898 301 Q HN 0.386 nan 8.270 nan 0.000 0.424 302 S N 0.744 116.308 115.700 -0.226 0.000 2.383 302 S HA -0.118 4.350 4.470 -0.002 0.000 0.229 302 S C 1.857 176.380 174.600 -0.127 0.000 1.030 302 S CA 1.018 59.130 58.200 -0.147 0.000 1.002 302 S CB -0.151 62.979 63.200 -0.117 0.000 0.829 302 S HN 0.505 nan 8.310 nan 0.000 0.467 303 A N 1.150 123.884 122.820 -0.142 0.000 2.168 303 A HA 0.059 4.378 4.320 -0.002 0.000 0.215 303 A C 1.313 178.833 177.584 -0.107 0.000 1.152 303 A CA 0.819 52.790 52.037 -0.110 0.000 0.716 303 A CB -0.091 18.844 19.000 -0.109 0.000 0.794 303 A HN 0.454 nan 8.150 nan 0.000 0.465 304 N N -0.356 118.264 118.700 -0.134 0.000 2.365 304 N HA 0.122 4.861 4.740 -0.002 0.000 0.257 304 N C -0.412 175.039 175.510 -0.098 0.000 1.287 304 N CA 0.471 53.454 53.050 -0.112 0.000 0.882 304 N CB 0.760 39.165 38.487 -0.137 0.000 1.250 304 N HN 0.163 nan 8.380 nan 0.000 0.507 305 S N 1.589 117.234 115.700 -0.091 0.000 3.587 305 S HA -0.190 4.279 4.470 -0.002 0.000 0.337 305 S C 0.275 174.830 174.600 -0.076 0.000 1.119 305 S CA 0.456 58.614 58.200 -0.071 0.000 0.976 305 S CB -1.234 61.936 63.200 -0.049 0.000 0.922 305 S HN 0.548 nan 8.310 nan 0.000 0.503 306 N N -1.469 117.164 118.700 -0.111 0.000 2.714 306 N HA -0.208 4.531 4.740 -0.002 0.000 0.250 306 N C 0.790 176.256 175.510 -0.073 0.000 1.117 306 N CA 1.275 54.258 53.050 -0.111 0.000 0.719 306 N CB -1.716 36.723 38.487 -0.081 0.000 1.081 306 N HN 0.997 nan 8.380 nan 0.000 0.557 307 S N -1.512 114.146 115.700 -0.069 0.000 2.540 307 S HA 0.239 4.708 4.470 -0.002 0.000 0.218 307 S C 0.602 175.202 174.600 -0.001 0.000 0.977 307 S CA -0.504 57.681 58.200 -0.026 0.000 0.918 307 S CB 0.367 63.555 63.200 -0.020 0.000 0.806 307 S HN 0.307 nan 8.310 nan 0.000 0.496 308 L N 2.508 123.717 121.223 -0.023 0.000 2.319 308 L HA 0.569 4.908 4.340 -0.002 0.000 0.280 308 L C 1.242 178.203 176.870 0.152 0.000 1.099 308 L CA -0.580 54.302 54.840 0.071 0.000 0.828 308 L CB 0.502 42.574 42.059 0.021 0.000 1.150 308 L HN 0.300 nan 8.230 nan 0.000 0.442 309 G N 1.812 110.712 108.800 0.166 0.000 2.553 309 G HA2 0.160 4.119 3.960 -0.002 0.000 0.278 309 G HA3 0.160 4.119 3.960 -0.002 0.000 0.278 309 G C -0.644 174.405 174.900 0.248 0.000 1.349 309 G CA -0.568 44.641 45.100 0.183 0.000 1.037 309 G HN 0.440 nan 8.290 nan 0.000 0.508 310 F N 1.903 121.897 119.950 0.074 0.000 2.590 310 F HA 0.254 4.779 4.527 -0.002 0.000 0.389 310 F C -0.858 174.870 175.800 -0.120 0.000 1.049 310 F CA -2.023 55.995 58.000 0.029 0.000 1.199 310 F CB 1.103 40.111 39.000 0.013 0.000 1.058 310 F HN 0.122 nan 8.300 nan 0.000 0.556 311 P HA 0.140 nan 4.420 nan 0.000 0.262 311 P C 0.767 177.429 177.300 -1.063 0.000 1.304 311 P CA 0.687 63.268 63.100 -0.864 0.000 0.859 311 P CB 0.217 31.255 31.700 -1.104 0.000 1.310 312 A N 1.596 123.702 122.820 -1.190 0.000 1.865 312 A HA -0.096 4.223 4.320 -0.002 0.000 0.217 312 A C 2.436 179.469 177.584 -0.919 0.000 1.191 312 A CA 2.200 53.745 52.037 -0.820 0.000 0.623 312 A CB -1.465 17.061 19.000 -0.790 0.000 0.826 312 A HN 0.245 nan 8.150 nan 0.000 0.444 313 A N -0.816 121.192 122.820 -1.353 0.000 1.902 313 A HA -0.080 4.239 4.320 -0.002 0.000 0.217 313 A C 2.449 179.767 177.584 -0.443 0.000 1.181 313 A CA 2.158 53.686 52.037 -0.848 0.000 0.623 313 A CB -0.873 17.797 19.000 -0.550 0.000 0.818 313 A HN 0.462 nan 8.150 nan 0.000 0.443 314 S N -0.996 114.301 115.700 -0.671 0.000 2.383 314 S HA -0.067 4.401 4.470 -0.002 0.000 0.227 314 S C 1.611 175.804 174.600 -0.678 0.000 1.026 314 S CA 1.166 58.825 58.200 -0.901 0.000 0.981 314 S CB -0.560 61.527 63.200 -1.855 0.000 0.818 314 S HN 0.603 nan 8.310 nan 0.000 0.472 315 F N 0.093 119.780 119.950 -0.438 0.000 2.095 315 F HA -0.195 4.331 4.527 -0.002 0.000 0.298 315 F C 2.203 177.795 175.800 -0.348 0.000 1.104 315 F CA 1.163 59.016 58.000 -0.245 0.000 1.232 315 F CB -0.388 38.497 39.000 -0.191 0.000 0.987 315 F HN 0.200 nan 8.300 nan 0.000 0.475 316 Y N -0.627 119.685 120.300 0.020 0.000 2.200 316 Y HA -0.247 4.302 4.550 -0.002 0.000 0.290 316 Y C 2.793 178.657 175.900 -0.060 0.000 1.137 316 Y CA 1.591 59.767 58.100 0.126 0.000 1.163 316 Y CB -1.002 37.691 38.460 0.387 0.000 0.988 316 Y HN 0.000 nan 8.280 nan 0.000 0.518 317 S N -0.336 115.397 115.700 0.053 0.000 2.368 317 S HA -0.159 4.310 4.470 -0.002 0.000 0.224 317 S C 2.263 176.804 174.600 -0.098 0.000 1.029 317 S CA 1.063 59.261 58.200 -0.003 0.000 0.988 317 S CB -0.534 62.661 63.200 -0.007 0.000 0.838 317 S HN 0.404 nan 8.310 nan 0.000 0.462 318 A N 1.311 124.024 122.820 -0.179 0.000 1.873 318 A HA 0.122 4.440 4.320 -0.002 0.000 0.215 318 A C 2.136 179.465 177.584 -0.425 0.000 1.186 318 A CA 1.374 53.230 52.037 -0.301 0.000 0.616 318 A CB -0.718 18.027 19.000 -0.425 0.000 0.823 318 A HN 0.618 nan 8.150 nan 0.000 0.442 319 I N 0.700 120.931 120.570 -0.564 0.000 2.286 319 I HA -0.205 3.964 4.170 -0.002 0.000 0.245 319 I C 2.832 178.483 176.117 -0.776 0.000 1.104 319 I CA 1.376 62.203 61.300 -0.788 0.000 1.397 319 I CB -0.283 36.959 38.000 -1.262 0.000 1.072 319 I HN 0.477 nan 8.210 nan 0.000 0.417 320 S N 0.626 115.868 115.700 -0.763 0.000 2.400 320 S HA -0.181 4.288 4.470 -0.002 0.000 0.232 320 S C 1.990 176.507 174.600 -0.140 0.000 1.025 320 S CA 1.474 59.476 58.200 -0.330 0.000 0.993 320 S CB -0.726 62.473 63.200 -0.002 0.000 0.808 320 S HN 0.545 nan 8.310 nan 0.000 0.478 321 S N -0.026 115.594 115.700 -0.134 0.000 2.524 321 S HA 0.183 4.651 4.470 -0.002 0.000 0.216 321 S C 0.469 175.039 174.600 -0.050 0.000 0.987 321 S CA 0.099 58.270 58.200 -0.047 0.000 0.909 321 S CB -0.103 63.101 63.200 0.006 0.000 0.781 321 S HN 0.449 nan 8.310 nan 0.000 0.521 322 T N 3.418 117.895 114.554 -0.127 0.000 3.428 322 T HA 0.345 4.693 4.350 -0.002 0.000 0.301 322 T C -2.528 172.074 174.700 -0.163 0.000 1.323 322 T CA -1.010 61.024 62.100 -0.111 0.000 1.647 322 T CB 1.545 70.339 68.868 -0.123 0.000 0.871 322 T HN 0.055 nan 8.240 nan 0.000 0.627 323 P HA -0.115 nan 4.420 nan 0.000 0.221 323 P C 1.704 178.937 177.300 -0.112 0.000 1.145 323 P CA 0.852 63.887 63.100 -0.108 0.000 0.795 323 P CB -0.021 31.656 31.700 -0.040 0.000 0.775 324 S N -0.668 114.975 115.700 -0.094 0.000 2.507 324 S HA -0.052 4.417 4.470 -0.002 0.000 0.235 324 S C 1.799 176.310 174.600 -0.149 0.000 0.988 324 S CA 0.559 58.699 58.200 -0.099 0.000 0.944 324 S CB -1.486 61.681 63.200 -0.055 0.000 0.762 324 S HN 0.139 nan 8.310 nan 0.000 0.526 325 L N 1.410 122.525 121.223 -0.180 0.000 2.478 325 L HA 0.189 4.528 4.340 -0.002 0.000 0.223 325 L C 0.741 177.462 176.870 -0.248 0.000 1.140 325 L CA 0.032 54.749 54.840 -0.205 0.000 0.842 325 L CB -0.441 41.466 42.059 -0.254 0.000 0.953 325 L HN 0.417 nan 8.230 nan 0.000 0.452 326 V N -5.410 114.346 119.914 -0.264 0.000 3.102 326 V HA 0.434 4.552 4.120 -0.002 0.000 0.312 326 V C -0.483 175.424 176.094 -0.312 0.000 1.135 326 V CA -0.953 61.179 62.300 -0.279 0.000 1.022 326 V CB 1.886 33.593 31.823 -0.193 0.000 1.056 326 V HN -0.026 nan 8.190 nan 0.000 0.436 327 H N 1.718 120.720 119.070 -0.114 0.000 2.761 327 H HA 0.390 4.945 4.556 -0.002 0.000 0.284 327 H C -0.924 174.392 175.328 -0.021 0.000 1.105 327 H CA -0.162 55.846 56.048 -0.065 0.000 1.352 327 H CB 1.169 30.894 29.762 -0.062 0.000 1.423 327 H HN 0.879 nan 8.280 nan 0.000 0.464 328 D N 3.877 124.335 120.400 0.097 0.000 2.338 328 D HA 0.046 4.685 4.640 -0.002 0.000 0.255 328 D C -0.178 176.160 176.300 0.063 0.000 1.237 328 D CA -0.291 53.745 54.000 0.061 0.000 0.883 328 D CB 0.648 41.483 40.800 0.059 0.000 1.087 328 D HN 0.127 nan 8.370 nan 0.000 0.485 329 V N 5.563 125.491 119.914 0.024 0.000 2.572 329 V HA 0.112 4.231 4.120 -0.002 0.000 0.291 329 V C 1.374 177.465 176.094 -0.004 0.000 1.039 329 V CA 0.334 62.646 62.300 0.020 0.000 1.055 329 V CB 1.216 33.033 31.823 -0.010 0.000 0.969 329 V HN 0.585 nan 8.190 nan 0.000 0.482 330 K N 1.735 122.143 120.400 0.014 0.000 2.464 330 K HA 0.243 4.562 4.320 -0.002 0.000 0.206 330 K C 0.202 176.805 176.600 0.005 0.000 1.186 330 K CA 0.034 56.324 56.287 0.006 0.000 0.990 330 K CB 0.951 33.462 32.500 0.017 0.000 1.003 330 K HN 0.579 nan 8.250 nan 0.000 0.562 331 S N 0.667 116.375 115.700 0.013 0.000 2.478 331 S HA 0.717 5.185 4.470 -0.002 0.000 0.312 331 S C -0.116 174.498 174.600 0.023 0.000 1.094 331 S CA -0.395 57.814 58.200 0.014 0.000 1.081 331 S CB 1.852 65.059 63.200 0.012 0.000 1.007 331 S HN 0.506 nan 8.310 nan 0.000 0.475 332 G N 2.662 111.471 108.800 0.016 0.000 2.353 332 G HA2 0.094 4.053 3.960 -0.002 0.000 0.615 332 G HA3 0.094 4.053 3.960 -0.002 0.000 0.615 332 G C -1.662 173.240 174.900 0.004 0.000 1.280 332 G CA -0.754 44.357 45.100 0.018 0.000 1.000 332 G HN 0.806 nan 8.290 nan 0.000 0.516 333 N N -0.625 118.071 118.700 -0.006 0.000 2.494 333 N HA 0.403 5.141 4.740 -0.002 0.000 0.270 333 N C -0.472 175.007 175.510 -0.052 0.000 1.285 333 N CA -0.140 52.896 53.050 -0.023 0.000 0.812 333 N CB 1.780 40.251 38.487 -0.027 0.000 1.557 333 N HN 0.948 nan 8.380 nan 0.000 0.487 334 N N 0.310 118.960 118.700 -0.084 0.000 2.389 334 N HA 0.277 5.015 4.740 -0.002 0.000 0.260 334 N C 0.096 175.476 175.510 -0.218 0.000 1.191 334 N CA -0.359 52.605 53.050 -0.143 0.000 0.885 334 N CB 0.458 38.869 38.487 -0.128 0.000 1.162 334 N HN 0.599 nan 8.380 nan 0.000 0.512 335 G N -0.649 108.060 108.800 -0.152 0.000 3.264 335 G HA2 0.528 4.487 3.960 -0.002 0.000 0.168 335 G HA3 0.528 4.487 3.960 -0.002 0.000 0.168 335 G C -1.948 173.076 174.900 0.206 0.000 1.145 335 G CA -0.524 44.527 45.100 -0.082 0.000 0.855 335 G HN 0.203 nan 8.290 nan 0.000 0.629 336 Y N -1.636 118.790 120.300 0.211 0.000 2.558 336 Y HA 0.450 5.000 4.550 -0.001 0.000 0.333 336 Y C 0.514 176.562 175.900 0.247 0.000 1.125 336 Y CA 0.145 58.362 58.100 0.197 0.000 1.039 336 Y CB 1.708 40.292 38.460 0.207 0.000 1.331 336 Y HN 1.636 nan 8.280 nan 0.000 0.456 337 G N 2.092 110.517 108.800 -0.625 0.000 2.179 337 G HA2 0.082 4.040 3.960 -0.002 0.000 0.257 337 G HA3 0.082 4.040 3.960 -0.002 0.000 0.257 337 G C 1.058 175.854 174.900 -0.173 0.000 1.010 337 G CA 1.264 46.148 45.100 -0.360 0.000 0.736 337 G HN 2.233 nan 8.290 nan 0.000 0.513 338 G N -2.817 105.868 108.800 -0.191 0.000 2.176 338 G HA2 -0.224 3.735 3.960 -0.002 0.000 0.232 338 G HA3 -0.224 3.735 3.960 -0.002 0.000 0.232 338 G C 0.384 175.113 174.900 -0.285 0.000 0.986 338 G CA 0.715 45.658 45.100 -0.261 0.000 0.643 338 G HN 1.211 nan 8.290 nan 0.000 0.522 339 Y N 0.274 120.596 120.300 0.036 0.000 2.480 339 Y HA 0.574 5.123 4.550 -0.001 0.000 0.323 339 Y C 1.205 177.078 175.900 -0.044 0.000 1.267 339 Y CA 0.426 58.584 58.100 0.097 0.000 1.336 339 Y CB 1.358 39.984 38.460 0.277 0.000 1.361 339 Y HN 1.197 nan 8.280 nan 0.000 0.518 340 G N -0.588 108.169 108.800 -0.072 0.000 2.592 340 G HA2 -0.188 3.771 3.960 -0.002 0.000 0.684 340 G HA3 -0.188 3.771 3.960 -0.002 0.000 0.684 340 G C -1.808 172.759 174.900 -0.554 0.000 1.291 340 G CA -1.299 43.426 45.100 -0.625 0.000 0.891 340 G HN 0.513 nan 8.290 nan 0.000 0.544 341 Y N 0.746 120.836 120.300 -0.350 0.000 2.307 341 Y HA 0.494 5.043 4.550 -0.002 0.000 0.324 341 Y C 1.130 176.980 175.900 -0.083 0.000 1.238 341 Y CA -0.524 57.482 58.100 -0.157 0.000 1.280 341 Y CB 1.092 39.488 38.460 -0.106 0.000 1.248 341 Y HN 0.493 nan 8.280 nan 0.000 0.508 342 N N 0.981 119.773 118.700 0.152 0.000 2.405 342 N HA 0.513 5.251 4.740 -0.002 0.000 0.299 342 N C -0.573 174.964 175.510 0.044 0.000 1.075 342 N CA -0.557 52.533 53.050 0.066 0.000 0.884 342 N CB 1.831 40.348 38.487 0.050 0.000 1.194 342 N HN 0.739 nan 8.380 nan 0.000 0.491 343 A N 0.637 123.457 122.820 -0.000 0.000 2.346 343 A HA 0.706 5.024 4.320 -0.002 0.000 0.252 343 A C 0.719 178.291 177.584 -0.020 0.000 1.089 343 A CA 0.332 52.345 52.037 -0.040 0.000 0.797 343 A CB 0.106 19.081 19.000 -0.042 0.000 1.047 343 A HN 0.730 nan 8.150 nan 0.000 0.494 344 G N -1.301 107.476 108.800 -0.039 0.000 2.554 344 G HA2 0.495 4.454 3.960 -0.002 0.000 0.306 344 G HA3 0.495 4.454 3.960 -0.002 0.000 0.306 344 G C -0.680 174.213 174.900 -0.012 0.000 1.320 344 G CA -0.154 44.939 45.100 -0.012 0.000 0.800 344 G HN 0.786 nan 8.290 nan 0.000 0.481 345 T N 1.063 115.624 114.554 0.012 0.000 2.902 345 T HA 0.463 4.812 4.350 -0.002 0.000 0.301 345 T C 1.152 175.876 174.700 0.040 0.000 1.012 345 T CA 1.842 63.960 62.100 0.030 0.000 1.151 345 T CB 0.240 69.131 68.868 0.038 0.000 0.946 345 T HN 2.180 nan 8.240 nan 0.000 0.542 346 G N 2.816 111.660 108.800 0.074 0.000 2.562 346 G HA2 -0.253 3.706 3.960 -0.002 0.000 0.250 346 G HA3 -0.253 3.706 3.960 -0.002 0.000 0.250 346 G C -0.294 174.606 174.900 -0.001 0.000 1.269 346 G CA -0.165 45.024 45.100 0.149 0.000 0.919 346 G HN 0.923 nan 8.290 nan 0.000 0.574 347 W N 2.767 123.822 121.300 -0.408 0.000 2.223 347 W HA 0.461 5.119 4.660 -0.002 0.000 0.334 347 W C 0.527 176.745 176.519 -0.503 0.000 1.334 347 W CA 0.922 57.797 57.345 -0.782 0.000 1.246 347 W CB 0.340 28.957 29.460 -1.405 0.000 1.184 347 W HN 0.920 nan 8.180 nan 0.000 0.563 348 D N 2.288 122.112 120.400 -0.960 0.000 2.552 348 D HA 0.181 4.820 4.640 -0.002 0.000 0.239 348 D C -0.108 175.375 176.300 -1.363 0.000 1.139 348 D CA -0.670 52.871 54.000 -0.765 0.000 0.914 348 D CB 0.536 41.118 40.800 -0.364 0.000 1.461 348 D HN 0.419 nan 8.370 nan 0.000 0.462 349 Y N -0.689 119.217 120.300 -0.656 0.000 2.314 349 Y HA 0.072 4.621 4.550 -0.002 0.000 0.293 349 Y C -0.915 174.687 175.900 -0.496 0.000 1.129 349 Y CA 0.842 58.547 58.100 -0.658 0.000 1.201 349 Y CB -1.147 36.818 38.460 -0.825 0.000 0.999 349 Y HN 0.375 nan 8.280 nan 0.000 0.541 350 P HA -0.108 nan 4.420 nan 0.000 0.217 350 P C 1.149 178.319 177.300 -0.217 0.000 1.151 350 P CA 2.400 65.411 63.100 -0.147 0.000 0.828 350 P CB 0.056 31.705 31.700 -0.084 0.000 0.788 351 T N -6.931 107.399 114.554 -0.375 0.000 3.058 351 T HA 0.505 4.854 4.350 -0.002 0.000 0.278 351 T C 1.178 175.538 174.700 -0.567 0.000 0.974 351 T CA 0.313 62.197 62.100 -0.360 0.000 0.893 351 T CB -0.217 68.505 68.868 -0.243 0.000 1.138 351 T HN 0.236 nan 8.240 nan 0.000 0.529 352 G N 1.492 109.672 108.800 -1.033 0.000 2.583 352 G HA2 -0.326 3.633 3.960 -0.002 0.000 0.292 352 G HA3 -0.326 3.633 3.960 -0.002 0.000 0.292 352 G C 0.419 174.620 174.900 -1.165 0.000 1.203 352 G CA 0.304 44.461 45.100 -1.572 0.000 0.987 352 G HN 0.486 nan 8.290 nan 0.000 0.554 353 W N 2.401 123.377 121.300 -0.541 0.000 2.937 353 W HA 0.395 5.054 4.660 -0.002 0.000 0.245 353 W C 1.792 178.105 176.519 -0.344 0.000 1.306 353 W CA 1.237 58.371 57.345 -0.352 0.000 1.470 353 W CB -0.129 29.131 29.460 -0.333 0.000 1.132 353 W HN 1.672 nan 8.180 nan 0.000 0.675 354 G N 0.367 109.043 108.800 -0.207 0.000 2.545 354 G HA2 -0.199 3.760 3.960 -0.002 0.000 0.216 354 G HA3 -0.199 3.760 3.960 -0.002 0.000 0.216 354 G C -0.118 174.556 174.900 -0.377 0.000 1.314 354 G CA -0.453 44.519 45.100 -0.214 0.000 0.906 354 G HN 0.317 nan 8.290 nan 0.000 0.563 355 S N -0.615 114.882 115.700 -0.338 0.000 2.616 355 S HA 0.758 5.227 4.470 -0.002 0.000 0.277 355 S C 0.290 174.669 174.600 -0.368 0.000 1.234 355 S CA -0.713 57.094 58.200 -0.655 0.000 1.028 355 S CB 1.543 64.524 63.200 -0.365 0.000 0.988 355 S HN 0.945 nan 8.310 nan 0.000 0.522 356 L N 1.902 122.930 121.223 -0.325 0.000 2.326 356 L HA 0.362 4.701 4.340 -0.002 0.000 0.278 356 L C 0.336 177.242 176.870 0.059 0.000 1.092 356 L CA -0.540 54.263 54.840 -0.060 0.000 0.810 356 L CB 0.580 42.722 42.059 0.140 0.000 1.153 356 L HN 0.730 nan 8.230 nan 0.000 0.439 357 D N 3.393 123.737 120.400 -0.093 0.000 2.411 357 D HA 0.114 4.752 4.640 -0.002 0.000 0.225 357 D C 0.954 177.267 176.300 0.022 0.000 1.156 357 D CA -0.342 53.614 54.000 -0.074 0.000 0.874 357 D CB 1.057 41.704 40.800 -0.255 0.000 1.034 357 D HN 0.311 nan 8.370 nan 0.000 0.502 358 I N 3.086 123.720 120.570 0.107 0.000 2.252 358 I HA -0.193 3.975 4.170 -0.002 0.000 0.245 358 I C 2.331 178.482 176.117 0.056 0.000 1.102 358 I CA 0.729 62.092 61.300 0.105 0.000 1.385 358 I CB -1.254 36.829 38.000 0.139 0.000 1.064 358 I HN 0.418 nan 8.210 nan 0.000 0.414 359 A N 0.835 123.682 122.820 0.046 0.000 1.933 359 A HA -0.199 4.119 4.320 -0.002 0.000 0.218 359 A C 2.343 179.937 177.584 0.016 0.000 1.175 359 A CA 1.409 53.462 52.037 0.027 0.000 0.628 359 A CB -0.430 18.586 19.000 0.026 0.000 0.814 359 A HN 0.361 nan 8.150 nan 0.000 0.444 360 K N -0.952 119.451 120.400 0.005 0.000 2.097 360 K HA -0.058 4.261 4.320 -0.002 0.000 0.205 360 K C 1.894 178.507 176.600 0.022 0.000 1.050 360 K CA 1.218 57.507 56.287 0.003 0.000 0.938 360 K CB -0.318 32.161 32.500 -0.035 0.000 0.718 360 K HN 0.396 nan 8.250 nan 0.000 0.442 361 L N 1.000 122.223 121.223 -0.000 0.000 2.046 361 L HA -0.139 4.200 4.340 -0.002 0.000 0.208 361 L C 2.321 179.191 176.870 0.000 0.000 1.077 361 L CA 1.684 56.516 54.840 -0.014 0.000 0.747 361 L CB -0.715 41.336 42.059 -0.013 0.000 0.896 361 L HN 0.019 nan 8.230 nan 0.000 0.432 362 S N -0.853 114.847 115.700 -0.000 0.000 2.368 362 S HA -0.170 4.299 4.470 -0.002 0.000 0.225 362 S C 2.138 176.740 174.600 0.004 0.000 1.030 362 S CA 1.221 59.410 58.200 -0.018 0.000 0.999 362 S CB -0.435 62.754 63.200 -0.018 0.000 0.844 362 S HN 0.668 nan 8.310 nan 0.000 0.459 363 A N -0.144 122.692 122.820 0.027 0.000 1.930 363 A HA -0.052 4.267 4.320 -0.002 0.000 0.217 363 A C 1.977 179.590 177.584 0.048 0.000 1.175 363 A CA 1.595 53.649 52.037 0.027 0.000 0.627 363 A CB -1.139 17.878 19.000 0.029 0.000 0.815 363 A HN 0.749 nan 8.150 nan 0.000 0.443 364 Y N 0.497 120.777 120.300 -0.033 0.000 2.128 364 Y HA -0.228 4.321 4.550 -0.002 0.000 0.284 364 Y C 2.030 177.931 175.900 0.001 0.000 1.154 364 Y CA 2.056 60.150 58.100 -0.010 0.000 1.149 364 Y CB -0.210 38.249 38.460 -0.002 0.000 0.976 364 Y HN 0.277 nan 8.280 nan 0.000 0.505 365 I N -0.045 120.605 120.570 0.134 0.000 2.226 365 I HA -0.319 3.850 4.170 -0.002 0.000 0.245 365 I C 2.445 178.556 176.117 -0.010 0.000 1.100 365 I CA 1.367 62.702 61.300 0.059 0.000 1.374 365 I CB -0.418 37.547 38.000 -0.059 0.000 1.057 365 I HN 0.198 nan 8.210 nan 0.000 0.413 366 R N -0.086 120.398 120.500 -0.028 0.000 2.105 366 R HA -0.163 4.175 4.340 -0.002 0.000 0.239 366 R C 2.508 178.772 176.300 -0.060 0.000 1.135 366 R CA 1.725 57.801 56.100 -0.039 0.000 0.967 366 R CB -0.461 29.819 30.300 -0.033 0.000 0.861 366 R HN 0.292 nan 8.270 nan 0.000 0.442 367 S N 0.224 115.865 115.700 -0.099 0.000 2.406 367 S HA 0.009 4.477 4.470 -0.002 0.000 0.224 367 S C 1.371 175.871 174.600 -0.166 0.000 1.030 367 S CA 0.738 58.858 58.200 -0.133 0.000 0.958 367 S CB 0.142 63.243 63.200 -0.164 0.000 0.811 367 S HN 0.319 nan 8.310 nan 0.000 0.489 368 N N 0.241 118.799 118.700 -0.237 0.000 2.210 368 N HA 0.251 4.990 4.740 -0.002 0.000 0.203 368 N C 0.887 176.359 175.510 -0.064 0.000 1.175 368 N CA 0.705 53.614 53.050 -0.235 0.000 0.894 368 N CB 0.992 39.141 38.487 -0.564 0.000 1.041 368 N HN 0.498 nan 8.380 nan 0.000 0.506 369 G N 1.219 110.023 108.800 0.006 0.000 2.796 369 G HA2 -0.220 3.739 3.960 -0.002 0.000 0.226 369 G HA3 -0.220 3.739 3.960 -0.002 0.000 0.226 369 G C -1.027 174.057 174.900 0.306 0.000 1.381 369 G CA -0.444 44.718 45.100 0.103 0.000 0.867 369 G HN 0.172 nan 8.290 nan 0.000 0.552 370 F N 0.000 119.969 119.950 0.031 0.000 2.286 370 F HA 0.000 4.526 4.527 -0.002 0.000 0.279 370 F CA 0.000 58.024 58.000 0.041 0.000 1.383 370 F CB 0.000 39.046 39.000 0.077 0.000 1.145 370 F HN 0.000 nan 8.300 nan 0.000 0.574