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 1o1j_1_A DATA FIRST_RESID 1 DATA SEQUENCE MLSPADKTNV KAAWGKVGAH AGEYGAEAFE RMFLSFPTTK TYFPHFDLSH DATA SEQUENCE GSAQVKGQGK KVADALTNAV AHVDDMPNAL SALSDLHAHK LRVDPVNFKL DATA SEQUENCE LSHCLLVTLA AHLPAEFTPA VHASLDKFLA SVSTVLTSKY RGVLSPADKT DATA SEQUENCE NVKAAWGKVG AHAGEYGAEA FERMFLSFPT TKTYFPHFDL SHGSAQVKGQ DATA SEQUENCE GKKVADALTN AVAHVDDMPN ALSALSDLHA HKLRVDPVNF KLLSHCLLVT DATA SEQUENCE LAAHLPAEFT PAVHASLDKF LASVSTVLTS KYR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.311 176.300 0.018 0.000 1.140 1 M CA 0.000 55.300 55.300 0.000 0.000 0.988 1 M CB 0.000 32.600 32.600 -0.000 0.000 1.302 2 L N 4.589 125.828 121.223 0.027 0.000 2.407 2 L HA 0.207 4.547 4.340 -0.000 0.000 0.282 2 L C 0.977 177.863 176.870 0.028 0.000 1.110 2 L CA -0.130 54.734 54.840 0.042 0.000 0.863 2 L CB 0.656 42.755 42.059 0.067 0.000 1.207 2 L HN 0.829 nan 8.230 nan 0.000 0.454 3 S N 3.808 119.522 115.700 0.024 0.000 2.576 3 S HA 0.180 4.650 4.470 -0.000 0.000 0.272 3 S C -1.670 172.937 174.600 0.011 0.000 1.352 3 S CA -1.042 57.167 58.200 0.015 0.000 1.021 3 S CB 0.915 64.123 63.200 0.013 0.000 0.887 3 S HN 0.374 nan 8.310 nan 0.000 0.542 4 P HA -0.003 nan 4.420 nan 0.000 0.218 4 P C 1.420 178.719 177.300 -0.002 0.000 1.148 4 P CA 1.785 64.886 63.100 0.001 0.000 0.822 4 P CB -0.236 31.464 31.700 0.000 0.000 0.784 5 A N -0.484 122.336 122.820 -0.001 0.000 2.014 5 A HA -0.164 4.155 4.320 -0.000 0.000 0.218 5 A C 1.972 179.554 177.584 -0.003 0.000 1.163 5 A CA 1.541 53.576 52.037 -0.003 0.000 0.652 5 A CB -1.145 17.854 19.000 -0.003 0.000 0.808 5 A HN 0.066 nan 8.150 nan 0.000 0.449 6 D N 0.308 120.710 120.400 0.003 0.000 2.097 6 D HA -0.123 4.516 4.640 -0.000 0.000 0.195 6 D C 1.867 178.159 176.300 -0.013 0.000 0.989 6 D CA 1.361 55.365 54.000 0.007 0.000 0.827 6 D CB -0.213 40.604 40.800 0.028 0.000 0.966 6 D HN 0.515 nan 8.370 nan 0.000 0.456 7 K N 0.141 120.532 120.400 -0.015 0.000 2.097 7 K HA -0.068 4.252 4.320 -0.000 0.000 0.206 7 K C 2.153 178.722 176.600 -0.052 0.000 1.049 7 K CA 1.072 57.333 56.287 -0.043 0.000 0.933 7 K CB -0.245 32.241 32.500 -0.024 0.000 0.717 7 K HN 0.028 nan 8.250 nan 0.000 0.442 8 T N 1.625 116.162 114.554 -0.028 0.000 2.746 8 T HA -0.093 4.257 4.350 -0.000 0.000 0.267 8 T C 1.600 176.289 174.700 -0.018 0.000 1.039 8 T CA 1.352 63.439 62.100 -0.021 0.000 1.142 8 T CB -0.224 68.638 68.868 -0.011 0.000 0.866 8 T HN 0.207 nan 8.240 nan 0.000 0.444 9 N N 0.862 119.552 118.700 -0.016 0.000 2.188 9 N HA -0.043 4.697 4.740 -0.000 0.000 0.184 9 N C 1.977 177.483 175.510 -0.007 0.000 1.018 9 N CA 0.702 53.750 53.050 -0.004 0.000 0.858 9 N CB -0.655 37.833 38.487 0.000 0.000 0.989 9 N HN 0.228 nan 8.380 nan 0.000 0.426 10 V N 1.800 121.675 119.914 -0.063 0.000 2.270 10 V HA -0.186 3.934 4.120 -0.000 0.000 0.245 10 V C 2.167 178.219 176.094 -0.070 0.000 1.043 10 V CA 1.445 63.662 62.300 -0.139 0.000 1.014 10 V CB -0.425 31.138 31.823 -0.434 0.000 0.645 10 V HN 0.283 nan 8.190 nan 0.000 0.447 11 K N 0.461 120.813 120.400 -0.080 0.000 2.113 11 K HA -0.198 4.122 4.320 -0.000 0.000 0.208 11 K C 2.312 178.943 176.600 0.051 0.000 1.047 11 K CA 1.574 57.855 56.287 -0.010 0.000 0.928 11 K CB -0.475 32.007 32.500 -0.030 0.000 0.716 11 K HN 0.492 nan 8.250 nan 0.000 0.446 12 A N 1.675 124.516 122.820 0.035 0.000 1.858 12 A HA -0.145 4.175 4.320 -0.000 0.000 0.216 12 A C 2.431 180.064 177.584 0.081 0.000 1.190 12 A CA 1.998 54.064 52.037 0.048 0.000 0.617 12 A CB -0.800 18.221 19.000 0.036 0.000 0.827 12 A HN 0.343 nan 8.150 nan 0.000 0.443 13 A N -1.854 121.033 122.820 0.112 0.000 1.902 13 A HA -0.177 4.142 4.320 -0.000 0.000 0.217 13 A C 2.165 179.859 177.584 0.183 0.000 1.181 13 A CA 1.324 53.455 52.037 0.157 0.000 0.623 13 A CB -0.881 18.242 19.000 0.205 0.000 0.818 13 A HN 0.825 nan 8.150 nan 0.000 0.443 14 W N 0.687 121.987 121.300 -0.002 0.000 2.402 14 W HA -0.103 4.557 4.660 -0.001 0.000 0.286 14 W C 2.098 178.616 176.519 -0.001 0.000 1.221 14 W CA 1.230 58.577 57.345 0.003 0.000 1.257 14 W CB -0.275 29.156 29.460 -0.048 0.000 1.120 14 W HN 0.413 nan 8.180 nan 0.000 0.551 15 G N 1.039 109.905 108.800 0.109 0.000 2.459 15 G HA2 -0.373 3.587 3.960 -0.000 0.000 0.217 15 G HA3 -0.373 3.587 3.960 -0.000 0.000 0.217 15 G C 1.412 176.273 174.900 -0.065 0.000 1.183 15 G CA 1.528 46.633 45.100 0.009 0.000 0.776 15 G HN 0.145 nan 8.290 nan 0.000 0.552 16 K N 0.389 120.775 120.400 -0.024 0.000 2.113 16 K HA -0.072 4.247 4.320 -0.000 0.000 0.208 16 K C 2.471 179.021 176.600 -0.082 0.000 1.047 16 K CA 1.409 57.681 56.287 -0.025 0.000 0.928 16 K CB -0.757 31.764 32.500 0.034 0.000 0.716 16 K HN 0.183 nan 8.250 nan 0.000 0.446 17 V N -0.065 119.751 119.914 -0.164 0.000 2.287 17 V HA -0.175 3.945 4.120 -0.000 0.000 0.248 17 V C 1.850 177.691 176.094 -0.422 0.000 1.053 17 V CA 1.773 63.886 62.300 -0.312 0.000 1.027 17 V CB -1.468 29.932 31.823 -0.705 0.000 0.646 17 V HN 0.749 nan 8.190 nan 0.000 0.447 18 G N 0.122 108.680 108.800 -0.404 0.000 2.651 18 G HA2 -0.372 3.588 3.960 -0.000 0.000 0.315 18 G HA3 -0.372 3.588 3.960 -0.000 0.000 0.315 18 G C 1.077 175.745 174.900 -0.387 0.000 1.258 18 G CA 0.812 45.713 45.100 -0.332 0.000 1.002 18 G HN 1.250 nan 8.290 nan 0.000 0.551 19 A N -1.112 121.448 122.820 -0.433 0.000 2.235 19 A HA 0.248 4.568 4.320 -0.000 0.000 0.208 19 A C 1.647 178.973 177.584 -0.430 0.000 1.172 19 A CA 1.828 53.630 52.037 -0.391 0.000 0.786 19 A CB -0.372 18.411 19.000 -0.362 0.000 0.804 19 A HN 0.678 nan 8.150 nan 0.000 0.479 20 H N -0.850 117.929 119.070 -0.484 0.000 2.526 20 H HA 0.377 4.932 4.556 -0.000 0.000 0.274 20 H C 2.061 176.867 175.328 -0.870 0.000 0.999 20 H CA 0.235 55.832 56.048 -0.751 0.000 1.157 20 H CB -0.282 28.791 29.762 -1.149 0.000 1.407 20 H HN 0.513 nan 8.280 nan 0.000 0.568 21 A N 0.532 123.060 122.820 -0.487 0.000 1.902 21 A HA -0.106 4.214 4.320 -0.000 0.000 0.217 21 A C 2.730 180.251 177.584 -0.106 0.000 1.181 21 A CA 1.620 53.438 52.037 -0.366 0.000 0.623 21 A CB -0.958 17.868 19.000 -0.290 0.000 0.818 21 A HN 0.456 nan 8.150 nan 0.000 0.443 22 G N -0.454 108.304 108.800 -0.070 0.000 2.418 22 G HA2 -0.252 3.707 3.960 -0.000 0.000 0.217 22 G HA3 -0.252 3.707 3.960 -0.000 0.000 0.217 22 G C 1.471 176.381 174.900 0.017 0.000 1.158 22 G CA 1.147 46.253 45.100 0.010 0.000 0.771 22 G HN 0.706 nan 8.290 nan 0.000 0.545 23 E N -0.655 119.518 120.200 -0.046 0.000 2.058 23 E HA -0.200 4.150 4.350 -0.000 0.000 0.194 23 E C 2.182 178.868 176.600 0.143 0.000 0.997 23 E CA 0.996 57.396 56.400 -0.000 0.000 0.801 23 E CB -0.278 29.365 29.700 -0.094 0.000 0.746 23 E HN 0.446 nan 8.360 nan 0.000 0.450 24 Y N 0.384 120.629 120.300 -0.092 0.000 2.181 24 Y HA -0.023 4.527 4.550 -0.001 0.000 0.288 24 Y C 2.560 178.486 175.900 0.043 0.000 1.146 24 Y CA 1.103 59.152 58.100 -0.084 0.000 1.164 24 Y CB -1.319 37.053 38.460 -0.147 0.000 0.982 24 Y HN 0.226 nan 8.280 nan 0.000 0.515 25 G N -0.363 108.594 108.800 0.261 0.000 2.440 25 G HA2 -0.215 3.744 3.960 -0.000 0.000 0.218 25 G HA3 -0.215 3.744 3.960 -0.000 0.000 0.218 25 G C 1.968 177.050 174.900 0.303 0.000 1.154 25 G CA 1.309 46.585 45.100 0.294 0.000 0.767 25 G HN 0.463 nan 8.290 nan 0.000 0.552 26 A N 0.590 123.530 122.820 0.200 0.000 1.898 26 A HA -0.002 4.317 4.320 -0.000 0.000 0.216 26 A C 2.154 179.846 177.584 0.179 0.000 1.181 26 A CA 1.958 54.095 52.037 0.167 0.000 0.620 26 A CB -0.441 18.612 19.000 0.088 0.000 0.819 26 A HN 0.489 nan 8.150 nan 0.000 0.442 27 E N -0.043 120.253 120.200 0.159 0.000 2.110 27 E HA -0.123 4.227 4.350 -0.000 0.000 0.193 27 E C 2.047 178.693 176.600 0.078 0.000 0.988 27 E CA 0.986 57.462 56.400 0.126 0.000 0.804 27 E CB -0.230 29.547 29.700 0.128 0.000 0.745 27 E HN 0.538 nan 8.360 nan 0.000 0.458 28 A N 0.127 122.998 122.820 0.084 0.000 1.930 28 A HA -0.106 4.213 4.320 -0.000 0.000 0.217 28 A C 1.833 179.326 177.584 -0.153 0.000 1.175 28 A CA 0.881 52.902 52.037 -0.027 0.000 0.627 28 A CB -0.706 18.284 19.000 -0.017 0.000 0.815 28 A HN 0.334 nan 8.150 nan 0.000 0.443 29 F N 0.018 119.863 119.950 -0.174 0.000 2.113 29 F HA -0.116 4.411 4.527 -0.001 0.000 0.297 29 F C 2.374 177.822 175.800 -0.587 0.000 1.103 29 F CA 1.793 59.509 58.000 -0.473 0.000 1.248 29 F CB -0.266 38.474 39.000 -0.432 0.000 0.999 29 F HN 0.435 nan 8.300 nan 0.000 0.475 30 E N 0.435 120.629 120.200 -0.009 0.000 2.085 30 E HA -0.243 4.106 4.350 -0.000 0.000 0.194 30 E C 2.306 178.926 176.600 0.033 0.000 0.994 30 E CA 1.448 57.912 56.400 0.107 0.000 0.801 30 E CB -0.071 29.738 29.700 0.181 0.000 0.743 30 E HN 0.340 nan 8.360 nan 0.000 0.453 31 R N -0.105 120.378 120.500 -0.028 0.000 2.081 31 R HA -0.109 4.231 4.340 -0.000 0.000 0.235 31 R C 2.584 178.855 176.300 -0.048 0.000 1.131 31 R CA 1.705 57.780 56.100 -0.042 0.000 0.960 31 R CB -0.369 29.895 30.300 -0.060 0.000 0.856 31 R HN 0.350 nan 8.270 nan 0.000 0.436 32 M N 0.060 119.596 119.600 -0.106 0.000 2.080 32 M HA -0.181 4.299 4.480 -0.000 0.000 0.260 32 M C 1.457 177.806 176.300 0.081 0.000 1.068 32 M CA 1.793 57.082 55.300 -0.018 0.000 1.109 32 M CB -0.042 32.392 32.600 -0.276 0.000 1.342 32 M HN 0.024 nan 8.290 nan 0.000 0.405 33 F N 0.430 120.441 119.950 0.101 0.000 2.171 33 F HA -0.171 4.356 4.527 0.001 0.000 0.300 33 F C 2.073 177.907 175.800 0.057 0.000 1.090 33 F CA 1.198 59.258 58.000 0.100 0.000 1.293 33 F CB -1.027 38.023 39.000 0.083 0.000 1.013 33 F HN 0.160 nan 8.300 nan 0.000 0.486 34 L N -1.629 119.705 121.223 0.185 0.000 2.162 34 L HA -0.108 4.231 4.340 -0.000 0.000 0.205 34 L C 2.337 179.178 176.870 -0.047 0.000 1.086 34 L CA 0.949 55.830 54.840 0.068 0.000 0.778 34 L CB -0.530 41.546 42.059 0.029 0.000 0.928 34 L HN -0.023 nan 8.230 nan 0.000 0.446 35 S N -0.898 114.699 115.700 -0.172 0.000 2.425 35 S HA 0.093 4.563 4.470 -0.000 0.000 0.225 35 S C 0.212 174.386 174.600 -0.711 0.000 1.024 35 S CA 0.575 58.467 58.200 -0.514 0.000 0.951 35 S CB 0.135 62.852 63.200 -0.807 0.000 0.796 35 S HN 0.166 nan 8.310 nan 0.000 0.498 36 F N 1.355 121.354 119.950 0.081 0.000 2.660 36 F HA 0.385 4.911 4.527 -0.001 0.000 0.352 36 F C -2.138 173.743 175.800 0.136 0.000 1.257 36 F CA -2.513 55.539 58.000 0.088 0.000 1.200 36 F CB 1.139 40.180 39.000 0.069 0.000 1.473 36 F HN -0.039 nan 8.300 nan 0.000 0.561 37 P HA -0.133 nan 4.420 nan 0.000 0.222 37 P C 1.599 179.028 177.300 0.214 0.000 1.147 37 P CA 1.361 64.584 63.100 0.204 0.000 0.790 37 P CB -0.212 31.561 31.700 0.121 0.000 0.780 38 T N -2.547 112.135 114.554 0.214 0.000 2.929 38 T HA -0.152 4.198 4.350 -0.000 0.000 0.271 38 T C 1.713 176.563 174.700 0.251 0.000 1.085 38 T CA 2.007 64.217 62.100 0.183 0.000 1.125 38 T CB -1.840 67.124 68.868 0.160 0.000 0.874 38 T HN 0.266 nan 8.240 nan 0.000 0.494 39 T N -0.024 114.740 114.554 0.350 0.000 3.007 39 T HA 0.062 4.412 4.350 -0.000 0.000 0.270 39 T C 1.752 176.819 174.700 0.612 0.000 1.107 39 T CA 0.570 62.966 62.100 0.493 0.000 1.118 39 T CB -0.461 68.673 68.868 0.443 0.000 0.889 39 T HN 0.445 nan 8.240 nan 0.000 0.506 40 K N 1.398 122.056 120.400 0.430 0.000 2.442 40 K HA -0.047 4.272 4.320 -0.000 0.000 0.198 40 K C 2.478 179.190 176.600 0.187 0.000 1.042 40 K CA 1.443 57.881 56.287 0.252 0.000 0.958 40 K CB -0.405 32.118 32.500 0.039 0.000 0.766 40 K HN 0.688 nan 8.250 nan 0.000 0.474 41 T N -1.948 112.668 114.554 0.103 0.000 3.007 41 T HA -0.143 4.207 4.350 -0.000 0.000 0.270 41 T C 1.453 176.008 174.700 -0.243 0.000 1.107 41 T CA 0.852 62.885 62.100 -0.112 0.000 1.118 41 T CB -0.285 68.430 68.868 -0.254 0.000 0.889 41 T HN 0.197 nan 8.240 nan 0.000 0.506 42 Y N -0.029 120.297 120.300 0.044 0.000 2.511 42 Y HA 0.407 4.958 4.550 0.001 0.000 0.279 42 Y C 0.520 176.147 175.900 -0.455 0.000 1.157 42 Y CA -0.663 57.313 58.100 -0.207 0.000 1.300 42 Y CB 0.101 38.385 38.460 -0.293 0.000 1.052 42 Y HN 0.244 nan 8.280 nan 0.000 0.529 43 F N 0.419 120.405 119.950 0.060 0.000 2.831 43 F HA 0.342 4.869 4.527 -0.001 0.000 0.355 43 F C -1.800 173.960 175.800 -0.067 0.000 1.341 43 F CA -2.105 55.804 58.000 -0.150 0.000 1.201 43 F CB 0.535 39.300 39.000 -0.392 0.000 1.058 43 F HN -0.103 nan 8.300 nan 0.000 0.514 44 P HA -0.147 nan 4.420 nan 0.000 0.233 44 P C 0.982 178.403 177.300 0.202 0.000 1.167 44 P CA 1.320 64.500 63.100 0.133 0.000 0.770 44 P CB -0.141 31.603 31.700 0.073 0.000 0.837 45 H N -2.803 116.315 119.070 0.081 0.000 2.526 45 H HA 0.234 4.789 4.556 -0.001 0.000 0.274 45 H C -0.239 175.307 175.328 0.364 0.000 0.999 45 H CA -0.689 55.455 56.048 0.161 0.000 1.157 45 H CB -0.705 29.137 29.762 0.134 0.000 1.407 45 H HN -0.018 nan 8.280 nan 0.000 0.568 46 F N 1.770 121.614 119.950 -0.177 0.000 2.458 46 F HA 0.222 4.748 4.527 -0.002 0.000 0.330 46 F C 0.414 176.156 175.800 -0.096 0.000 1.082 46 F CA -2.045 55.851 58.000 -0.174 0.000 0.995 46 F CB 1.509 40.403 39.000 -0.177 0.000 1.170 46 F HN -0.022 nan 8.300 nan 0.000 0.478 47 D N 3.284 123.704 120.400 0.032 0.000 2.349 47 D HA 0.075 4.715 4.640 -0.000 0.000 0.266 47 D C 0.424 176.718 176.300 -0.009 0.000 1.293 47 D CA 0.439 54.435 54.000 -0.008 0.000 0.926 47 D CB 0.350 41.120 40.800 -0.050 0.000 1.090 47 D HN 0.488 nan 8.370 nan 0.000 0.502 48 L N 2.929 124.141 121.223 -0.017 0.000 2.728 48 L HA 0.084 4.424 4.340 -0.000 0.000 0.235 48 L C 0.892 177.764 176.870 0.005 0.000 1.197 48 L CA -0.312 54.492 54.840 -0.061 0.000 0.992 48 L CB -0.358 41.557 42.059 -0.240 0.000 1.263 48 L HN 0.276 nan 8.230 nan 0.000 0.484 49 S N -2.270 113.441 115.700 0.017 0.000 2.614 49 S HA 0.091 4.561 4.470 -0.000 0.000 0.265 49 S C 0.011 174.665 174.600 0.091 0.000 1.303 49 S CA -0.626 57.606 58.200 0.055 0.000 1.000 49 S CB 0.728 63.949 63.200 0.035 0.000 0.935 49 S HN 0.308 nan 8.310 nan 0.000 0.551 50 H N 0.424 119.513 119.070 0.031 0.000 3.070 50 H HA 0.375 4.931 4.556 -0.001 0.000 0.313 50 H C 1.509 176.850 175.328 0.022 0.000 0.997 50 H CA 1.323 57.393 56.048 0.038 0.000 1.438 50 H CB -0.428 29.352 29.762 0.031 0.000 1.455 50 H HN 1.175 nan 8.280 nan 0.000 0.575 51 G N 3.327 111.868 108.800 -0.432 0.000 2.159 51 G HA2 -0.312 3.648 3.960 -0.000 0.000 0.256 51 G HA3 -0.312 3.648 3.960 -0.000 0.000 0.256 51 G C 0.426 175.213 174.900 -0.189 0.000 0.977 51 G CA 0.482 45.334 45.100 -0.413 0.000 0.652 51 G HN 1.139 nan 8.290 nan 0.000 0.531 52 S N 0.007 115.634 115.700 -0.121 0.000 2.560 52 S HA 0.600 5.070 4.470 -0.000 0.000 0.284 52 S C 1.834 176.356 174.600 -0.130 0.000 1.327 52 S CA 0.601 58.736 58.200 -0.109 0.000 1.055 52 S CB 1.597 64.742 63.200 -0.091 0.000 0.868 52 S HN 1.783 nan 8.310 nan 0.000 0.506 53 A N 2.938 125.676 122.820 -0.137 0.000 1.972 53 A HA -0.116 4.204 4.320 -0.000 0.000 0.219 53 A C 2.297 179.755 177.584 -0.209 0.000 1.169 53 A CA 1.708 53.660 52.037 -0.142 0.000 0.635 53 A CB -0.865 18.063 19.000 -0.120 0.000 0.810 53 A HN 0.956 nan 8.150 nan 0.000 0.446 54 Q N -0.792 118.811 119.800 -0.328 0.000 2.079 54 Q HA -0.081 4.259 4.340 -0.000 0.000 0.200 54 Q C 2.101 177.809 176.000 -0.487 0.000 0.974 54 Q CA 1.557 56.986 55.803 -0.623 0.000 0.840 54 Q CB -0.243 27.798 28.738 -1.162 0.000 0.898 54 Q HN 0.484 nan 8.270 nan 0.000 0.430 55 V N 1.197 120.959 119.914 -0.254 0.000 2.358 55 V HA -0.232 3.888 4.120 -0.000 0.000 0.246 55 V C 2.060 178.113 176.094 -0.068 0.000 1.047 55 V CA 1.556 63.822 62.300 -0.057 0.000 1.035 55 V CB -0.380 31.482 31.823 0.065 0.000 0.658 55 V HN 0.287 nan 8.190 nan 0.000 0.452 56 K N 0.275 120.629 120.400 -0.077 0.000 2.057 56 K HA -0.137 4.183 4.320 -0.000 0.000 0.207 56 K C 2.245 178.814 176.600 -0.051 0.000 1.049 56 K CA 1.615 57.871 56.287 -0.052 0.000 0.931 56 K CB -0.707 31.757 32.500 -0.061 0.000 0.714 56 K HN 0.554 nan 8.250 nan 0.000 0.440 57 G N 1.276 110.028 108.800 -0.081 0.000 2.418 57 G HA2 -0.308 3.652 3.960 -0.000 0.000 0.217 57 G HA3 -0.308 3.652 3.960 -0.000 0.000 0.217 57 G C 1.526 176.413 174.900 -0.021 0.000 1.158 57 G CA 0.756 45.825 45.100 -0.051 0.000 0.771 57 G HN 0.244 nan 8.290 nan 0.000 0.545 58 Q N 0.827 120.603 119.800 -0.040 0.000 2.061 58 Q HA 0.001 4.341 4.340 -0.000 0.000 0.204 58 Q C 2.571 178.493 176.000 -0.130 0.000 0.984 58 Q CA 2.277 58.041 55.803 -0.066 0.000 0.846 58 Q CB -1.105 27.562 28.738 -0.119 0.000 0.902 58 Q HN 0.309 nan 8.270 nan 0.000 0.421 59 G N 0.334 109.068 108.800 -0.111 0.000 2.440 59 G HA2 -0.319 3.641 3.960 -0.000 0.000 0.218 59 G HA3 -0.319 3.641 3.960 -0.000 0.000 0.218 59 G C 1.449 176.412 174.900 0.105 0.000 1.154 59 G CA 0.979 46.106 45.100 0.045 0.000 0.767 59 G HN 0.418 nan 8.290 nan 0.000 0.552 60 K N 0.377 120.814 120.400 0.063 0.000 2.057 60 K HA -0.039 4.281 4.320 -0.000 0.000 0.206 60 K C 2.519 179.181 176.600 0.104 0.000 1.050 60 K CA 1.179 57.512 56.287 0.076 0.000 0.935 60 K CB -0.125 32.399 32.500 0.040 0.000 0.715 60 K HN 0.207 nan 8.250 nan 0.000 0.439 61 K N 0.044 120.500 120.400 0.093 0.000 2.026 61 K HA -0.114 4.206 4.320 -0.000 0.000 0.208 61 K C 1.970 178.666 176.600 0.160 0.000 1.048 61 K CA 1.450 57.806 56.287 0.116 0.000 0.929 61 K CB -0.046 32.521 32.500 0.111 0.000 0.713 61 K HN -0.025 nan 8.250 nan 0.000 0.439 62 V N 1.227 121.253 119.914 0.186 0.000 2.427 62 V HA -0.237 3.883 4.120 -0.000 0.000 0.248 62 V C 2.296 178.554 176.094 0.273 0.000 1.051 62 V CA 1.973 64.426 62.300 0.256 0.000 1.048 62 V CB -0.585 31.464 31.823 0.376 0.000 0.666 62 V HN 0.365 nan 8.190 nan 0.000 0.456 63 A N -0.092 122.902 122.820 0.290 0.000 1.902 63 A HA -0.244 4.075 4.320 -0.000 0.000 0.217 63 A C 1.995 179.793 177.584 0.356 0.000 1.181 63 A CA 1.991 54.258 52.037 0.383 0.000 0.623 63 A CB -0.629 18.545 19.000 0.291 0.000 0.818 63 A HN 0.519 nan 8.150 nan 0.000 0.443 64 D N 0.123 120.664 120.400 0.235 0.000 2.149 64 D HA -0.072 4.568 4.640 -0.000 0.000 0.198 64 D C 2.194 178.607 176.300 0.187 0.000 0.990 64 D CA 1.537 55.657 54.000 0.200 0.000 0.839 64 D CB -0.411 40.473 40.800 0.140 0.000 0.948 64 D HN 0.431 nan 8.370 nan 0.000 0.460 65 A N 0.412 123.333 122.820 0.169 0.000 1.930 65 A HA -0.092 4.228 4.320 -0.000 0.000 0.217 65 A C 2.361 180.004 177.584 0.099 0.000 1.175 65 A CA 0.807 52.921 52.037 0.129 0.000 0.627 65 A CB -0.658 18.419 19.000 0.128 0.000 0.815 65 A HN 0.212 nan 8.150 nan 0.000 0.443 66 L N -0.858 120.426 121.223 0.102 0.000 2.156 66 L HA -0.122 4.218 4.340 -0.000 0.000 0.208 66 L C 2.724 179.486 176.870 -0.181 0.000 1.095 66 L CA 1.514 56.319 54.840 -0.059 0.000 0.770 66 L CB -0.813 41.131 42.059 -0.191 0.000 0.914 66 L HN 0.323 nan 8.230 nan 0.000 0.439 67 T N -0.428 114.165 114.554 0.065 0.000 2.684 67 T HA -0.211 4.139 4.350 -0.000 0.000 0.267 67 T C 1.733 176.492 174.700 0.098 0.000 1.036 67 T CA 1.788 63.992 62.100 0.174 0.000 1.148 67 T CB -0.352 68.755 68.868 0.399 0.000 0.863 67 T HN 0.282 nan 8.240 nan 0.000 0.436 68 N N 1.627 120.412 118.700 0.143 0.000 2.094 68 N HA -0.107 4.632 4.740 -0.000 0.000 0.191 68 N C 1.871 177.526 175.510 0.240 0.000 1.023 68 N CA 1.881 55.058 53.050 0.212 0.000 0.857 68 N CB -0.554 38.028 38.487 0.158 0.000 1.013 68 N HN 0.398 nan 8.380 nan 0.000 0.426 69 A N -0.107 122.793 122.820 0.134 0.000 1.898 69 A HA -0.007 4.313 4.320 -0.000 0.000 0.216 69 A C 2.515 180.196 177.584 0.162 0.000 1.181 69 A CA 1.472 53.605 52.037 0.159 0.000 0.620 69 A CB -0.772 18.305 19.000 0.128 0.000 0.819 69 A HN 0.167 nan 8.150 nan 0.000 0.442 70 V N -0.035 119.876 119.914 -0.006 0.000 2.295 70 V HA -0.254 3.866 4.120 -0.000 0.000 0.246 70 V C 2.967 179.001 176.094 -0.100 0.000 1.049 70 V CA 1.984 64.161 62.300 -0.205 0.000 1.024 70 V CB -1.182 30.388 31.823 -0.422 0.000 0.648 70 V HN 0.587 nan 8.190 nan 0.000 0.447 71 A N -1.694 121.083 122.820 -0.072 0.000 2.119 71 A HA -0.121 4.199 4.320 -0.000 0.000 0.217 71 A C 1.442 178.820 177.584 -0.343 0.000 1.153 71 A CA 1.016 52.942 52.037 -0.185 0.000 0.692 71 A CB -0.434 18.445 19.000 -0.201 0.000 0.799 71 A HN 0.746 nan 8.150 nan 0.000 0.458 72 H N -1.428 117.650 119.070 0.013 0.000 2.587 72 H HA 0.173 4.729 4.556 -0.000 0.000 0.245 72 H C 1.055 176.399 175.328 0.026 0.000 1.238 72 H CA 0.097 56.155 56.048 0.018 0.000 0.963 72 H CB 0.324 30.097 29.762 0.019 0.000 1.904 72 H HN 0.203 nan 8.280 nan 0.000 0.584 73 V N 0.648 120.619 119.914 0.095 0.000 2.867 73 V HA -0.173 3.947 4.120 -0.000 0.000 0.260 73 V C 1.111 177.253 176.094 0.080 0.000 1.099 73 V CA 1.909 64.271 62.300 0.103 0.000 1.122 73 V CB -0.005 31.851 31.823 0.055 0.000 0.708 73 V HN 0.452 nan 8.190 nan 0.000 0.490 74 D N -0.479 119.959 120.400 0.064 0.000 2.340 74 D HA 0.068 4.708 4.640 -0.000 0.000 0.217 74 D C 0.212 176.540 176.300 0.047 0.000 1.081 74 D CA 0.510 54.538 54.000 0.046 0.000 0.842 74 D CB 0.507 41.327 40.800 0.032 0.000 0.934 74 D HN 0.569 nan 8.370 nan 0.000 0.511 75 D N 0.105 120.545 120.400 0.066 0.000 3.216 75 D HA 0.125 4.765 4.640 -0.000 0.000 0.348 75 D C 1.375 177.694 176.300 0.031 0.000 1.407 75 D CA -0.121 53.906 54.000 0.045 0.000 0.744 75 D CB 0.191 41.023 40.800 0.053 0.000 1.264 75 D HN -0.216 nan 8.370 nan 0.000 0.543 76 M N 0.124 119.741 119.600 0.028 0.000 2.080 76 M HA -0.032 4.448 4.480 -0.000 0.000 0.260 76 M C -0.833 175.448 176.300 -0.032 0.000 1.068 76 M CA 1.792 57.094 55.300 0.005 0.000 1.109 76 M CB -0.986 31.607 32.600 -0.011 0.000 1.342 76 M HN 0.142 nan 8.290 nan 0.000 0.405 77 P HA -0.153 nan 4.420 nan 0.000 0.216 77 P C 0.868 178.144 177.300 -0.040 0.000 1.150 77 P CA 1.314 64.387 63.100 -0.046 0.000 0.843 77 P CB -0.235 31.441 31.700 -0.039 0.000 0.787 78 N N -1.042 117.636 118.700 -0.037 0.000 2.207 78 N HA -0.020 4.719 4.740 -0.000 0.000 0.182 78 N C 1.711 177.177 175.510 -0.073 0.000 1.020 78 N CA 1.248 54.271 53.050 -0.045 0.000 0.858 78 N CB -0.631 37.833 38.487 -0.037 0.000 0.991 78 N HN 0.012 nan 8.380 nan 0.000 0.427 79 A N 0.946 123.706 122.820 -0.099 0.000 1.972 79 A HA -0.021 4.299 4.320 -0.000 0.000 0.219 79 A C 1.954 179.487 177.584 -0.085 0.000 1.169 79 A CA 0.968 52.908 52.037 -0.162 0.000 0.635 79 A CB -0.389 18.500 19.000 -0.185 0.000 0.810 79 A HN 0.233 nan 8.150 nan 0.000 0.446 80 L N -0.789 120.403 121.223 -0.052 0.000 2.667 80 L HA 0.083 4.423 4.340 -0.000 0.000 0.232 80 L C 2.293 179.152 176.870 -0.018 0.000 1.138 80 L CA 0.506 55.329 54.840 -0.030 0.000 0.921 80 L CB -0.001 42.031 42.059 -0.046 0.000 1.180 80 L HN 0.451 nan 8.230 nan 0.000 0.487 81 S N 1.354 117.039 115.700 -0.024 0.000 2.368 81 S HA -0.322 4.148 4.470 -0.000 0.000 0.226 81 S C 2.217 176.821 174.600 0.006 0.000 1.044 81 S CA 1.999 60.191 58.200 -0.013 0.000 1.062 81 S CB 0.029 63.220 63.200 -0.015 0.000 0.931 81 S HN 0.512 nan 8.310 nan 0.000 0.440 82 A N 1.113 123.941 122.820 0.014 0.000 1.908 82 A HA 0.036 4.355 4.320 -0.000 0.000 0.218 82 A C 2.325 179.941 177.584 0.055 0.000 1.181 82 A CA 1.585 53.641 52.037 0.031 0.000 0.627 82 A CB -0.767 18.252 19.000 0.030 0.000 0.818 82 A HN 0.605 nan 8.150 nan 0.000 0.445 83 L N -0.951 120.315 121.223 0.072 0.000 2.109 83 L HA -0.100 4.239 4.340 -0.000 0.000 0.207 83 L C 2.794 179.773 176.870 0.182 0.000 1.086 83 L CA 1.231 56.163 54.840 0.153 0.000 0.760 83 L CB -0.373 41.772 42.059 0.144 0.000 0.910 83 L HN 0.330 nan 8.230 nan 0.000 0.437 84 S N -0.333 115.406 115.700 0.066 0.000 2.382 84 S HA -0.174 4.295 4.470 -0.000 0.000 0.228 84 S C 1.454 176.047 174.600 -0.011 0.000 1.027 84 S CA 1.215 59.433 58.200 0.030 0.000 0.991 84 S CB -0.166 63.018 63.200 -0.027 0.000 0.823 84 S HN 0.417 nan 8.310 nan 0.000 0.469 85 D N 1.177 121.559 120.400 -0.029 0.000 2.084 85 D HA -0.064 4.576 4.640 -0.000 0.000 0.194 85 D C 1.902 178.128 176.300 -0.122 0.000 0.990 85 D CA 0.661 54.597 54.000 -0.107 0.000 0.826 85 D CB -0.502 40.316 40.800 0.030 0.000 0.971 85 D HN 0.230 nan 8.370 nan 0.000 0.453 86 L N 0.200 121.416 121.223 -0.012 0.000 2.046 86 L HA -0.178 4.162 4.340 -0.000 0.000 0.208 86 L C 1.935 178.739 176.870 -0.110 0.000 1.077 86 L CA 1.934 56.748 54.840 -0.042 0.000 0.747 86 L CB -0.438 41.599 42.059 -0.035 0.000 0.896 86 L HN 0.074 nan 8.230 nan 0.000 0.432 87 H N -1.104 117.958 119.070 -0.013 0.000 2.403 87 H HA 0.131 4.687 4.556 0.000 0.000 0.298 87 H C 2.149 177.350 175.328 -0.211 0.000 1.059 87 H CA 1.207 57.278 56.048 0.038 0.000 1.363 87 H CB -0.192 29.727 29.762 0.262 0.000 1.410 87 H HN 0.484 nan 8.280 nan 0.000 0.528 88 A N 0.279 122.948 122.820 -0.251 0.000 1.897 88 A HA -0.153 4.167 4.320 -0.000 0.000 0.215 88 A C 1.453 178.717 177.584 -0.534 0.000 1.181 88 A CA 1.592 53.198 52.037 -0.718 0.000 0.620 88 A CB -0.196 18.468 19.000 -0.559 0.000 0.821 88 A HN 0.428 nan 8.150 nan 0.000 0.443 89 H N -1.197 117.767 119.070 -0.177 0.000 2.582 89 H HA 0.237 4.793 4.556 -0.001 0.000 0.269 89 H C 1.523 176.778 175.328 -0.122 0.000 0.962 89 H CA 0.981 56.947 56.048 -0.136 0.000 1.230 89 H CB 0.308 30.021 29.762 -0.081 0.000 1.445 89 H HN 0.491 nan 8.280 nan 0.000 0.528 90 K N -0.050 120.332 120.400 -0.030 0.000 2.363 90 K HA 0.211 4.531 4.320 -0.000 0.000 0.215 90 K C 2.067 178.614 176.600 -0.088 0.000 1.179 90 K CA -0.010 56.246 56.287 -0.051 0.000 0.856 90 K CB 0.304 32.771 32.500 -0.055 0.000 1.371 90 K HN -0.014 nan 8.250 nan 0.000 0.455 91 L N 0.902 122.046 121.223 -0.130 0.000 2.072 91 L HA -0.009 4.331 4.340 -0.000 0.000 0.205 91 L C 0.315 177.165 176.870 -0.034 0.000 1.079 91 L CA 0.645 55.414 54.840 -0.118 0.000 0.752 91 L CB -0.366 41.551 42.059 -0.236 0.000 0.906 91 L HN 0.206 nan 8.230 nan 0.000 0.436 92 R N -0.525 119.933 120.500 -0.070 0.000 3.333 92 R HA -0.130 4.209 4.340 -0.000 0.000 0.256 92 R C -0.755 175.641 176.300 0.160 0.000 1.010 92 R CA 0.031 56.089 56.100 -0.071 0.000 0.680 92 R CB -2.205 28.064 30.300 -0.053 0.000 1.102 92 R HN 0.051 nan 8.270 nan 0.000 0.440 93 V N 1.093 121.124 119.914 0.194 0.000 2.521 93 V HA -0.012 4.108 4.120 -0.000 0.000 0.286 93 V C 1.215 177.466 176.094 0.262 0.000 1.034 93 V CA -0.166 62.112 62.300 -0.038 0.000 1.045 93 V CB 1.076 32.694 31.823 -0.342 0.000 0.974 93 V HN 0.288 nan 8.190 nan 0.000 0.480 94 D N 6.942 127.476 120.400 0.224 0.000 2.487 94 D HA 0.007 4.646 4.640 -0.000 0.000 0.243 94 D C -1.465 174.937 176.300 0.170 0.000 1.154 94 D CA -1.066 53.077 54.000 0.239 0.000 0.876 94 D CB 1.716 42.648 40.800 0.219 0.000 1.161 94 D HN 0.279 nan 8.370 nan 0.000 0.478 95 P HA -0.206 nan 4.420 nan 0.000 0.218 95 P C 1.483 178.872 177.300 0.150 0.000 1.150 95 P CA 0.521 63.690 63.100 0.113 0.000 0.841 95 P CB 0.189 31.807 31.700 -0.137 0.000 0.784 96 V N -0.195 119.751 119.914 0.053 0.000 2.594 96 V HA -0.215 3.904 4.120 -0.000 0.000 0.253 96 V C 1.782 177.852 176.094 -0.040 0.000 1.069 96 V CA 1.896 64.195 62.300 -0.000 0.000 1.082 96 V CB -1.049 30.768 31.823 -0.011 0.000 0.680 96 V HN 0.145 nan 8.190 nan 0.000 0.469 97 N N -0.223 118.436 118.700 -0.069 0.000 2.381 97 N HA -0.103 4.637 4.740 -0.000 0.000 0.182 97 N C 1.582 176.923 175.510 -0.283 0.000 1.025 97 N CA 1.565 54.492 53.050 -0.206 0.000 0.888 97 N CB -0.289 38.018 38.487 -0.300 0.000 0.965 97 N HN 0.574 nan 8.380 nan 0.000 0.438 98 F N 1.685 121.538 119.950 -0.161 0.000 2.293 98 F HA -0.031 4.496 4.527 -0.000 0.000 0.300 98 F C 2.294 177.999 175.800 -0.159 0.000 1.086 98 F CA 0.885 58.784 58.000 -0.169 0.000 1.375 98 F CB -0.009 38.874 39.000 -0.193 0.000 1.045 98 F HN -0.087 nan 8.300 nan 0.000 0.516 99 K N 0.225 120.622 120.400 -0.003 0.000 2.097 99 K HA -0.077 4.243 4.320 -0.000 0.000 0.205 99 K C 1.949 178.480 176.600 -0.115 0.000 1.050 99 K CA 0.975 57.229 56.287 -0.055 0.000 0.938 99 K CB -0.240 32.212 32.500 -0.079 0.000 0.718 99 K HN 0.261 nan 8.250 nan 0.000 0.442 100 L N 0.304 121.387 121.223 -0.234 0.000 2.056 100 L HA -0.152 4.188 4.340 -0.000 0.000 0.207 100 L C 2.302 179.069 176.870 -0.172 0.000 1.078 100 L CA 0.539 55.147 54.840 -0.387 0.000 0.749 100 L CB -0.423 41.275 42.059 -0.602 0.000 0.901 100 L HN 0.161 nan 8.230 nan 0.000 0.433 101 L N -0.489 120.614 121.223 -0.201 0.000 2.046 101 L HA -0.151 4.188 4.340 -0.000 0.000 0.208 101 L C 2.587 179.386 176.870 -0.119 0.000 1.077 101 L CA 1.682 56.376 54.840 -0.244 0.000 0.747 101 L CB -0.479 41.355 42.059 -0.374 0.000 0.896 101 L HN 0.069 nan 8.230 nan 0.000 0.432 102 S N -1.423 114.248 115.700 -0.048 0.000 2.382 102 S HA -0.270 4.200 4.470 -0.000 0.000 0.228 102 S C 1.923 176.562 174.600 0.065 0.000 1.027 102 S CA 1.456 59.665 58.200 0.016 0.000 0.991 102 S CB -0.593 62.624 63.200 0.028 0.000 0.823 102 S HN 0.773 nan 8.310 nan 0.000 0.469 103 H N 0.411 119.479 119.070 -0.004 0.000 2.326 103 H HA -0.021 4.534 4.556 -0.001 0.000 0.301 103 H C 2.074 177.432 175.328 0.049 0.000 1.081 103 H CA 1.792 57.869 56.048 0.047 0.000 1.334 103 H CB -0.677 29.120 29.762 0.059 0.000 1.385 103 H HN 0.360 nan 8.280 nan 0.000 0.504 104 C N 0.153 119.418 119.300 -0.058 0.000 2.432 104 C HA -0.006 4.454 4.460 -0.000 0.000 0.280 104 C C 2.882 177.791 174.990 -0.135 0.000 1.353 104 C CA 0.632 59.571 59.018 -0.131 0.000 1.766 104 C CB -1.093 26.621 27.740 -0.043 0.000 1.924 104 C HN 0.551 nan 8.230 nan 0.000 0.509 105 L N 0.013 121.190 121.223 -0.076 0.000 2.056 105 L HA -0.110 4.229 4.340 -0.000 0.000 0.207 105 L C 2.568 179.427 176.870 -0.018 0.000 1.078 105 L CA 1.227 56.064 54.840 -0.004 0.000 0.749 105 L CB -0.469 41.641 42.059 0.085 0.000 0.901 105 L HN 0.351 nan 8.230 nan 0.000 0.433 106 L N -1.025 120.179 121.223 -0.032 0.000 2.046 106 L HA -0.219 4.121 4.340 -0.000 0.000 0.208 106 L C 2.520 179.229 176.870 -0.268 0.000 1.077 106 L CA 0.986 55.800 54.840 -0.044 0.000 0.747 106 L CB -0.473 41.615 42.059 0.048 0.000 0.896 106 L HN 0.093 nan 8.230 nan 0.000 0.432 107 V N -0.577 119.143 119.914 -0.323 0.000 2.343 107 V HA -0.297 3.823 4.120 -0.000 0.000 0.247 107 V C 2.539 178.434 176.094 -0.331 0.000 1.051 107 V CA 2.348 64.432 62.300 -0.361 0.000 1.036 107 V CB -0.781 30.828 31.823 -0.358 0.000 0.654 107 V HN 0.489 nan 8.190 nan 0.000 0.451 108 T N 0.467 114.877 114.554 -0.240 0.000 2.708 108 T HA -0.135 4.215 4.350 -0.000 0.000 0.266 108 T C 1.892 176.437 174.700 -0.258 0.000 1.037 108 T CA 1.575 63.558 62.100 -0.195 0.000 1.146 108 T CB -0.311 68.493 68.868 -0.107 0.000 0.865 108 T HN 0.297 nan 8.240 nan 0.000 0.435 109 L N 0.709 121.782 121.223 -0.250 0.000 2.083 109 L HA -0.096 4.244 4.340 -0.000 0.000 0.209 109 L C 3.063 179.652 176.870 -0.467 0.000 1.083 109 L CA 1.183 55.875 54.840 -0.247 0.000 0.752 109 L CB -0.738 41.296 42.059 -0.041 0.000 0.899 109 L HN 0.259 nan 8.230 nan 0.000 0.433 110 A N 0.171 122.478 122.820 -0.855 0.000 1.902 110 A HA -0.148 4.171 4.320 -0.000 0.000 0.217 110 A C 2.470 179.733 177.584 -0.535 0.000 1.181 110 A CA 1.688 53.051 52.037 -1.125 0.000 0.623 110 A CB -0.607 17.649 19.000 -1.241 0.000 0.818 110 A HN 0.399 nan 8.150 nan 0.000 0.443 111 A N -2.184 120.359 122.820 -0.463 0.000 2.119 111 A HA -0.072 4.248 4.320 -0.000 0.000 0.217 111 A C 1.850 179.121 177.584 -0.521 0.000 1.153 111 A CA 1.334 53.105 52.037 -0.443 0.000 0.692 111 A CB -0.547 18.169 19.000 -0.472 0.000 0.799 111 A HN 0.667 nan 8.150 nan 0.000 0.458 112 H N -1.795 117.081 119.070 -0.324 0.000 2.885 112 H HA 0.327 4.883 4.556 -0.001 0.000 0.260 112 H C -0.140 175.117 175.328 -0.119 0.000 0.985 112 H CA 0.198 56.088 56.048 -0.262 0.000 1.210 112 H CB 0.506 29.940 29.762 -0.547 0.000 1.466 112 H HN 0.301 nan 8.280 nan 0.000 0.493 113 L N 3.143 124.351 121.223 -0.025 0.000 2.825 113 L HA 0.203 4.542 4.340 -0.000 0.000 0.236 113 L C -1.620 175.285 176.870 0.058 0.000 1.301 113 L CA -1.352 53.519 54.840 0.051 0.000 0.977 113 L CB 1.264 43.383 42.059 0.101 0.000 1.300 113 L HN -0.064 nan 8.230 nan 0.000 0.486 114 P HA -0.211 nan 4.420 nan 0.000 0.215 114 P C 1.447 178.794 177.300 0.079 0.000 1.153 114 P CA 1.450 64.574 63.100 0.040 0.000 0.853 114 P CB 0.468 32.177 31.700 0.014 0.000 0.788 115 A N -0.216 122.647 122.820 0.072 0.000 1.968 115 A HA -0.128 4.192 4.320 -0.000 0.000 0.217 115 A C 2.021 179.657 177.584 0.088 0.000 1.169 115 A CA 1.462 53.540 52.037 0.069 0.000 0.638 115 A CB -0.887 18.145 19.000 0.053 0.000 0.812 115 A HN 0.135 nan 8.150 nan 0.000 0.446 116 E N -1.585 118.684 120.200 0.115 0.000 2.340 116 E HA 0.137 4.487 4.350 -0.000 0.000 0.194 116 E C 0.167 176.867 176.600 0.167 0.000 0.996 116 E CA -0.088 56.386 56.400 0.123 0.000 0.869 116 E CB -0.036 29.740 29.700 0.126 0.000 0.835 116 E HN 0.489 nan 8.360 nan 0.000 0.493 117 F N 2.901 122.871 119.950 0.032 0.000 2.651 117 F HA 0.081 4.608 4.527 -0.000 0.000 0.369 117 F C 0.367 176.199 175.800 0.052 0.000 1.187 117 F CA -0.369 57.651 58.000 0.033 0.000 1.335 117 F CB -0.755 38.241 39.000 -0.008 0.000 1.707 117 F HN -0.188 nan 8.300 nan 0.000 0.637 118 T N 0.525 115.044 114.554 -0.059 0.000 2.788 118 T HA 0.251 4.601 4.350 -0.000 0.000 0.287 118 T C -1.518 173.085 174.700 -0.161 0.000 1.007 118 T CA -1.598 60.462 62.100 -0.065 0.000 1.005 118 T CB 1.211 70.064 68.868 -0.025 0.000 1.012 118 T HN 0.076 nan 8.240 nan 0.000 0.530 119 P HA -0.081 nan 4.420 nan 0.000 0.216 119 P C 1.668 178.896 177.300 -0.119 0.000 1.153 119 P CA 1.663 64.705 63.100 -0.098 0.000 0.858 119 P CB -0.322 31.346 31.700 -0.054 0.000 0.789 120 A N -0.870 121.900 122.820 -0.082 0.000 1.930 120 A HA -0.131 4.188 4.320 -0.000 0.000 0.217 120 A C 2.328 179.874 177.584 -0.063 0.000 1.175 120 A CA 1.632 53.630 52.037 -0.064 0.000 0.627 120 A CB -1.603 17.374 19.000 -0.038 0.000 0.815 120 A HN 0.040 nan 8.150 nan 0.000 0.443 121 V N -0.471 119.394 119.914 -0.080 0.000 2.427 121 V HA -0.269 3.850 4.120 -0.000 0.000 0.248 121 V C 2.382 178.425 176.094 -0.084 0.000 1.051 121 V CA 2.133 64.397 62.300 -0.060 0.000 1.048 121 V CB -1.031 30.769 31.823 -0.038 0.000 0.666 121 V HN 0.859 nan 8.190 nan 0.000 0.456 122 H N 0.367 119.175 119.070 -0.435 0.000 2.319 122 H HA -0.210 4.346 4.556 -0.000 0.000 0.299 122 H C 2.254 177.498 175.328 -0.139 0.000 1.092 122 H CA 1.506 57.255 56.048 -0.498 0.000 1.302 122 H CB 0.111 29.395 29.762 -0.797 0.000 1.373 122 H HN 0.420 nan 8.280 nan 0.000 0.497 123 A N 0.167 122.947 122.820 -0.066 0.000 1.902 123 A HA -0.167 4.152 4.320 -0.000 0.000 0.217 123 A C 2.603 180.204 177.584 0.028 0.000 1.181 123 A CA 1.791 53.791 52.037 -0.062 0.000 0.623 123 A CB -0.736 18.213 19.000 -0.083 0.000 0.818 123 A HN 0.505 nan 8.150 nan 0.000 0.443 124 S N -0.201 115.519 115.700 0.034 0.000 2.368 124 S HA -0.059 4.411 4.470 -0.000 0.000 0.224 124 S C 1.814 176.493 174.600 0.131 0.000 1.029 124 S CA 1.373 59.611 58.200 0.063 0.000 0.988 124 S CB -0.415 62.805 63.200 0.034 0.000 0.838 124 S HN 0.495 nan 8.310 nan 0.000 0.462 125 L N 1.041 122.360 121.223 0.160 0.000 2.093 125 L HA -0.134 4.206 4.340 -0.000 0.000 0.208 125 L C 2.337 179.369 176.870 0.271 0.000 1.085 125 L CA 1.333 56.324 54.840 0.251 0.000 0.755 125 L CB -0.512 41.720 42.059 0.290 0.000 0.904 125 L HN 0.254 nan 8.230 nan 0.000 0.435 126 D N 0.129 120.668 120.400 0.231 0.000 2.097 126 D HA -0.199 4.441 4.640 -0.000 0.000 0.195 126 D C 2.158 178.530 176.300 0.120 0.000 0.989 126 D CA 1.347 55.459 54.000 0.187 0.000 0.827 126 D CB 0.184 41.091 40.800 0.178 0.000 0.966 126 D HN 0.126 nan 8.370 nan 0.000 0.456 127 K N -0.807 119.659 120.400 0.111 0.000 2.097 127 K HA -0.106 4.213 4.320 -0.000 0.000 0.205 127 K C 2.007 178.659 176.600 0.087 0.000 1.050 127 K CA 0.771 57.102 56.287 0.075 0.000 0.938 127 K CB -0.275 32.267 32.500 0.070 0.000 0.718 127 K HN 0.219 nan 8.250 nan 0.000 0.442 128 F N 1.823 121.773 119.950 -0.001 0.000 2.146 128 F HA -0.116 4.411 4.527 -0.000 0.000 0.298 128 F C 1.662 177.439 175.800 -0.038 0.000 1.096 128 F CA 1.260 59.245 58.000 -0.027 0.000 1.275 128 F CB -0.192 38.790 39.000 -0.030 0.000 1.008 128 F HN -0.138 nan 8.300 nan 0.000 0.480 129 L N -0.043 121.100 121.223 -0.134 0.000 2.141 129 L HA -0.099 4.241 4.340 -0.000 0.000 0.209 129 L C 2.763 179.504 176.870 -0.214 0.000 1.094 129 L CA 0.915 55.603 54.840 -0.254 0.000 0.763 129 L CB -1.090 40.953 42.059 -0.026 0.000 0.908 129 L HN 0.266 nan 8.230 nan 0.000 0.437 130 A N -0.610 122.134 122.820 -0.128 0.000 1.930 130 A HA -0.166 4.154 4.320 -0.000 0.000 0.217 130 A C 2.507 179.980 177.584 -0.186 0.000 1.175 130 A CA 1.960 53.920 52.037 -0.128 0.000 0.627 130 A CB -0.459 18.496 19.000 -0.075 0.000 0.815 130 A HN 0.358 nan 8.150 nan 0.000 0.443 131 S N -0.420 115.159 115.700 -0.201 0.000 2.368 131 S HA -0.108 4.361 4.470 -0.000 0.000 0.224 131 S C 1.900 176.329 174.600 -0.285 0.000 1.029 131 S CA 1.289 59.363 58.200 -0.209 0.000 0.988 131 S CB -0.451 62.658 63.200 -0.152 0.000 0.838 131 S HN 0.337 nan 8.310 nan 0.000 0.462 132 V N 1.915 121.578 119.914 -0.419 0.000 2.287 132 V HA -0.202 3.918 4.120 -0.000 0.000 0.248 132 V C 2.462 178.351 176.094 -0.343 0.000 1.053 132 V CA 2.045 64.097 62.300 -0.413 0.000 1.027 132 V CB -0.982 30.512 31.823 -0.548 0.000 0.646 132 V HN 0.435 nan 8.190 nan 0.000 0.447 133 S N -0.561 114.943 115.700 -0.327 0.000 2.370 133 S HA -0.229 4.241 4.470 -0.000 0.000 0.226 133 S C 2.072 176.367 174.600 -0.509 0.000 1.033 133 S CA 2.007 59.953 58.200 -0.423 0.000 1.011 133 S CB -0.497 62.548 63.200 -0.258 0.000 0.852 133 S HN 0.683 nan 8.310 nan 0.000 0.457 134 T N 2.092 116.433 114.554 -0.355 0.000 2.684 134 T HA -0.078 4.272 4.350 -0.000 0.000 0.267 134 T C 1.925 176.446 174.700 -0.298 0.000 1.036 134 T CA 1.341 63.255 62.100 -0.311 0.000 1.148 134 T CB -0.416 68.317 68.868 -0.225 0.000 0.863 134 T HN 0.189 nan 8.240 nan 0.000 0.436 135 V N 1.330 121.085 119.914 -0.265 0.000 2.358 135 V HA -0.073 4.047 4.120 -0.000 0.000 0.246 135 V C 2.433 178.384 176.094 -0.239 0.000 1.047 135 V CA 1.370 63.544 62.300 -0.211 0.000 1.035 135 V CB -0.581 31.139 31.823 -0.171 0.000 0.658 135 V HN 0.448 nan 8.190 nan 0.000 0.452 136 L N 0.591 121.609 121.223 -0.342 0.000 2.275 136 L HA -0.098 4.241 4.340 -0.000 0.000 0.215 136 L C 2.279 178.908 176.870 -0.402 0.000 1.119 136 L CA 1.805 56.426 54.840 -0.366 0.000 0.790 136 L CB -0.623 41.126 42.059 -0.517 0.000 0.919 136 L HN 0.582 nan 8.230 nan 0.000 0.443 137 T N -5.369 108.841 114.554 -0.573 0.000 3.069 137 T HA 0.027 4.377 4.350 -0.000 0.000 0.252 137 T C 1.718 176.227 174.700 -0.319 0.000 1.053 137 T CA 0.415 62.095 62.100 -0.701 0.000 0.964 137 T CB 0.106 68.384 68.868 -0.983 0.000 1.005 137 T HN 0.300 nan 8.240 nan 0.000 0.532 138 S N 1.769 117.355 115.700 -0.191 0.000 2.481 138 S HA 0.061 4.530 4.470 -0.000 0.000 0.231 138 S C 1.619 176.206 174.600 -0.022 0.000 0.996 138 S CA 0.226 58.359 58.200 -0.111 0.000 0.942 138 S CB -0.372 62.763 63.200 -0.109 0.000 0.768 138 S HN 0.520 nan 8.310 nan 0.000 0.520 139 K N -0.576 119.845 120.400 0.036 0.000 2.358 139 K HA 0.260 4.580 4.320 -0.000 0.000 0.197 139 K C 0.581 177.239 176.600 0.098 0.000 1.025 139 K CA -0.201 56.108 56.287 0.036 0.000 1.104 139 K CB -0.009 32.462 32.500 -0.048 0.000 0.855 139 K HN 0.246 nan 8.250 nan 0.000 0.531 140 Y N 1.202 121.451 120.300 -0.086 0.000 2.207 140 Y HA -0.169 4.381 4.550 0.000 0.000 0.287 140 Y C 1.963 177.862 175.900 -0.002 0.000 1.156 140 Y CA 1.373 59.446 58.100 -0.045 0.000 1.182 140 Y CB 0.123 38.560 38.460 -0.039 0.000 0.979 140 Y HN 0.003 nan 8.280 nan 0.000 0.521 141 R N -3.038 117.555 120.500 0.154 0.000 2.470 141 R HA 0.288 4.627 4.340 -0.000 0.000 0.210 141 R C 1.069 177.407 176.300 0.063 0.000 0.873 141 R CA 0.672 56.825 56.100 0.089 0.000 1.015 141 R CB 0.696 31.038 30.300 0.069 0.000 1.348 141 R HN 0.213 nan 8.270 nan 0.000 0.650 142 G N 2.294 111.123 108.800 0.049 0.000 2.165 142 G HA2 -0.215 3.744 3.960 -0.000 0.000 0.226 142 G HA3 -0.215 3.744 3.960 -0.000 0.000 0.226 142 G C 0.099 175.010 174.900 0.019 0.000 1.035 142 G CA -0.163 44.957 45.100 0.033 0.000 0.744 142 G HN 0.180 nan 8.290 nan 0.000 0.501 143 V N -2.352 117.567 119.914 0.009 0.000 3.734 143 V HA -0.264 3.856 4.120 -0.000 0.000 0.532 143 V C 1.099 177.206 176.094 0.023 0.000 0.682 143 V CA 0.855 63.160 62.300 0.008 0.000 2.093 143 V CB -0.345 31.476 31.823 -0.003 0.000 2.495 143 V HN 0.940 nan 8.190 nan 0.000 0.517 144 L N 2.448 123.689 121.223 0.031 0.000 2.369 144 L HA 0.452 4.792 4.340 -0.000 0.000 0.279 144 L C 0.942 177.828 176.870 0.027 0.000 1.108 144 L CA 0.613 55.477 54.840 0.041 0.000 0.852 144 L CB 1.064 43.161 42.059 0.064 0.000 1.169 144 L HN 0.964 nan 8.230 nan 0.000 0.452 145 S N 3.338 119.052 115.700 0.023 0.000 2.624 145 S HA 0.335 4.805 4.470 -0.000 0.000 0.263 145 S C -1.796 172.810 174.600 0.010 0.000 1.287 145 S CA -1.169 57.040 58.200 0.015 0.000 0.990 145 S CB 1.055 64.263 63.200 0.013 0.000 0.950 145 S HN 0.376 nan 8.310 nan 0.000 0.561 146 P HA 0.015 nan 4.420 nan 0.000 0.218 146 P C 1.444 178.743 177.300 -0.001 0.000 1.149 146 P CA 1.695 64.796 63.100 0.001 0.000 0.817 146 P CB -0.265 31.435 31.700 -0.000 0.000 0.785 147 A N -0.179 122.642 122.820 0.001 0.000 1.930 147 A HA -0.187 4.132 4.320 -0.000 0.000 0.217 147 A C 2.006 179.591 177.584 0.001 0.000 1.175 147 A CA 1.745 53.782 52.037 -0.000 0.000 0.627 147 A CB -1.258 17.742 19.000 -0.001 0.000 0.815 147 A HN 0.073 nan 8.150 nan 0.000 0.443 148 D N 0.059 120.462 120.400 0.006 0.000 2.097 148 D HA -0.129 4.510 4.640 -0.000 0.000 0.195 148 D C 1.899 178.195 176.300 -0.007 0.000 0.989 148 D CA 1.439 55.446 54.000 0.012 0.000 0.827 148 D CB -0.247 40.571 40.800 0.030 0.000 0.966 148 D HN 0.487 nan 8.370 nan 0.000 0.456 149 K N 0.082 120.475 120.400 -0.012 0.000 2.097 149 K HA -0.066 4.254 4.320 -0.000 0.000 0.206 149 K C 2.188 178.761 176.600 -0.045 0.000 1.049 149 K CA 1.152 57.415 56.287 -0.039 0.000 0.933 149 K CB -0.152 32.333 32.500 -0.025 0.000 0.717 149 K HN 0.034 nan 8.250 nan 0.000 0.442 150 T N 1.442 115.982 114.554 -0.022 0.000 2.746 150 T HA -0.109 4.240 4.350 -0.000 0.000 0.267 150 T C 1.562 176.257 174.700 -0.009 0.000 1.039 150 T CA 1.359 63.450 62.100 -0.014 0.000 1.142 150 T CB -0.262 68.603 68.868 -0.006 0.000 0.866 150 T HN 0.199 nan 8.240 nan 0.000 0.444 151 N N 0.899 119.596 118.700 -0.006 0.000 2.120 151 N HA -0.067 4.673 4.740 -0.000 0.000 0.188 151 N C 1.996 177.512 175.510 0.011 0.000 1.024 151 N CA 0.800 53.855 53.050 0.009 0.000 0.852 151 N CB -0.789 37.706 38.487 0.012 0.000 1.003 151 N HN 0.212 nan 8.380 nan 0.000 0.424 152 V N 1.624 121.514 119.914 -0.039 0.000 2.261 152 V HA -0.215 3.905 4.120 -0.000 0.000 0.246 152 V C 2.216 178.279 176.094 -0.050 0.000 1.047 152 V CA 1.555 63.790 62.300 -0.109 0.000 1.015 152 V CB -0.428 31.178 31.823 -0.362 0.000 0.642 152 V HN 0.291 nan 8.190 nan 0.000 0.446 153 K N 0.265 120.628 120.400 -0.061 0.000 2.032 153 K HA -0.196 4.124 4.320 -0.000 0.000 0.209 153 K C 2.312 178.948 176.600 0.060 0.000 1.048 153 K CA 1.663 57.952 56.287 0.003 0.000 0.927 153 K CB -0.509 31.980 32.500 -0.018 0.000 0.712 153 K HN 0.481 nan 8.250 nan 0.000 0.441 154 A N 1.362 124.208 122.820 0.043 0.000 1.877 154 A HA -0.142 4.178 4.320 -0.000 0.000 0.216 154 A C 2.369 180.001 177.584 0.080 0.000 1.186 154 A CA 1.971 54.040 52.037 0.053 0.000 0.620 154 A CB -0.770 18.253 19.000 0.038 0.000 0.822 154 A HN 0.359 nan 8.150 nan 0.000 0.443 155 A N -1.831 121.054 122.820 0.108 0.000 1.898 155 A HA -0.158 4.162 4.320 -0.000 0.000 0.216 155 A C 2.131 179.809 177.584 0.157 0.000 1.181 155 A CA 1.253 53.374 52.037 0.140 0.000 0.620 155 A CB -0.820 18.293 19.000 0.189 0.000 0.819 155 A HN 0.823 nan 8.150 nan 0.000 0.442 156 W N 0.808 122.113 121.300 0.009 0.000 2.425 156 W HA -0.084 4.575 4.660 -0.001 0.000 0.277 156 W C 2.024 178.552 176.519 0.016 0.000 1.231 156 W CA 1.189 58.542 57.345 0.014 0.000 1.248 156 W CB -0.260 29.177 29.460 -0.039 0.000 1.117 156 W HN 0.407 nan 8.180 nan 0.000 0.568 157 G N 0.993 109.869 108.800 0.128 0.000 2.418 157 G HA2 -0.365 3.595 3.960 -0.000 0.000 0.217 157 G HA3 -0.365 3.595 3.960 -0.000 0.000 0.217 157 G C 1.430 176.318 174.900 -0.020 0.000 1.158 157 G CA 1.409 46.537 45.100 0.047 0.000 0.771 157 G HN 0.243 nan 8.290 nan 0.000 0.545 158 K N 0.257 120.653 120.400 -0.006 0.000 2.148 158 K HA 0.040 4.360 4.320 -0.000 0.000 0.204 158 K C 2.414 178.987 176.600 -0.044 0.000 1.050 158 K CA 1.034 57.318 56.287 -0.004 0.000 0.942 158 K CB -0.392 32.128 32.500 0.033 0.000 0.724 158 K HN 0.140 nan 8.250 nan 0.000 0.446 159 V N 0.554 120.373 119.914 -0.158 0.000 2.231 159 V HA -0.204 3.916 4.120 -0.000 0.000 0.248 159 V C 1.889 177.803 176.094 -0.301 0.000 1.054 159 V CA 2.014 64.141 62.300 -0.288 0.000 1.015 159 V CB -1.497 29.878 31.823 -0.747 0.000 0.638 159 V HN 0.783 nan 8.190 nan 0.000 0.444 160 G N 0.016 108.614 108.800 -0.337 0.000 2.634 160 G HA2 -0.383 3.577 3.960 -0.000 0.000 0.318 160 G HA3 -0.383 3.577 3.960 -0.000 0.000 0.318 160 G C 1.139 175.870 174.900 -0.281 0.000 1.207 160 G CA 0.930 45.889 45.100 -0.235 0.000 0.987 160 G HN 1.328 nan 8.290 nan 0.000 0.547 161 A N -0.757 121.868 122.820 -0.325 0.000 2.209 161 A HA 0.192 4.512 4.320 -0.000 0.000 0.212 161 A C 1.685 178.955 177.584 -0.523 0.000 1.158 161 A CA 1.843 53.653 52.037 -0.378 0.000 0.742 161 A CB -0.454 18.319 19.000 -0.379 0.000 0.790 161 A HN 0.712 nan 8.150 nan 0.000 0.472 162 H N -0.893 117.910 119.070 -0.445 0.000 2.539 162 H HA 0.294 4.850 4.556 -0.000 0.000 0.269 162 H C 2.208 177.007 175.328 -0.882 0.000 0.980 162 H CA 0.553 56.160 56.048 -0.735 0.000 1.152 162 H CB -0.137 28.949 29.762 -1.127 0.000 1.407 162 H HN 0.547 nan 8.280 nan 0.000 0.564 163 A N 1.039 123.562 122.820 -0.494 0.000 1.892 163 A HA -0.180 4.140 4.320 -0.000 0.000 0.218 163 A C 2.765 180.275 177.584 -0.124 0.000 1.188 163 A CA 1.895 53.726 52.037 -0.343 0.000 0.631 163 A CB -1.135 17.786 19.000 -0.133 0.000 0.822 163 A HN 0.462 nan 8.150 nan 0.000 0.447 164 G N -0.738 108.009 108.800 -0.088 0.000 2.402 164 G HA2 -0.236 3.723 3.960 -0.000 0.000 0.216 164 G HA3 -0.236 3.723 3.960 -0.000 0.000 0.216 164 G C 1.484 176.388 174.900 0.007 0.000 1.162 164 G CA 1.144 46.243 45.100 -0.001 0.000 0.777 164 G HN 0.729 nan 8.290 nan 0.000 0.539 165 E N -0.692 119.470 120.200 -0.064 0.000 2.110 165 E HA -0.160 4.189 4.350 -0.000 0.000 0.193 165 E C 2.032 178.722 176.600 0.150 0.000 0.988 165 E CA 0.803 57.211 56.400 0.015 0.000 0.804 165 E CB -0.219 29.475 29.700 -0.011 0.000 0.745 165 E HN 0.478 nan 8.360 nan 0.000 0.458 166 Y N 0.149 120.394 120.300 -0.092 0.000 2.314 166 Y HA 0.126 4.676 4.550 -0.000 0.000 0.293 166 Y C 2.468 178.380 175.900 0.019 0.000 1.129 166 Y CA 0.851 58.884 58.100 -0.111 0.000 1.201 166 Y CB -1.121 37.212 38.460 -0.210 0.000 0.999 166 Y HN 0.183 nan 8.280 nan 0.000 0.541 167 G N -0.150 108.793 108.800 0.239 0.000 2.418 167 G HA2 -0.185 3.775 3.960 -0.000 0.000 0.217 167 G HA3 -0.185 3.775 3.960 -0.000 0.000 0.217 167 G C 1.969 177.055 174.900 0.311 0.000 1.158 167 G CA 1.122 46.391 45.100 0.281 0.000 0.771 167 G HN 0.428 nan 8.290 nan 0.000 0.545 168 A N 0.647 123.596 122.820 0.215 0.000 1.902 168 A HA -0.030 4.290 4.320 -0.000 0.000 0.217 168 A C 2.145 179.838 177.584 0.182 0.000 1.181 168 A CA 2.017 54.165 52.037 0.185 0.000 0.623 168 A CB -0.462 18.595 19.000 0.094 0.000 0.818 168 A HN 0.479 nan 8.150 nan 0.000 0.443 169 E N -0.138 120.156 120.200 0.156 0.000 2.077 169 E HA -0.129 4.221 4.350 -0.000 0.000 0.193 169 E C 2.136 178.779 176.600 0.073 0.000 0.989 169 E CA 0.996 57.471 56.400 0.126 0.000 0.800 169 E CB -0.252 29.526 29.700 0.129 0.000 0.746 169 E HN 0.542 nan 8.360 nan 0.000 0.452 170 A N 0.313 123.168 122.820 0.058 0.000 1.902 170 A HA -0.168 4.152 4.320 -0.000 0.000 0.217 170 A C 1.911 179.378 177.584 -0.195 0.000 1.181 170 A CA 1.262 53.260 52.037 -0.064 0.000 0.623 170 A CB -0.885 18.075 19.000 -0.066 0.000 0.818 170 A HN 0.354 nan 8.150 nan 0.000 0.443 171 F N -0.179 119.673 119.950 -0.163 0.000 2.102 171 F HA -0.135 4.392 4.527 0.000 0.000 0.298 171 F C 2.412 177.905 175.800 -0.512 0.000 1.105 171 F CA 1.866 59.599 58.000 -0.445 0.000 1.239 171 F CB -0.258 38.516 39.000 -0.377 0.000 0.991 171 F HN 0.405 nan 8.300 nan 0.000 0.474 172 E N 0.340 120.569 120.200 0.048 0.000 2.118 172 E HA -0.238 4.112 4.350 -0.000 0.000 0.195 172 E C 2.328 178.971 176.600 0.072 0.000 0.992 172 E CA 1.251 57.746 56.400 0.158 0.000 0.804 172 E CB -0.032 29.793 29.700 0.207 0.000 0.741 172 E HN 0.348 nan 8.360 nan 0.000 0.458 173 R N -0.098 120.400 120.500 -0.003 0.000 2.096 173 R HA -0.102 4.238 4.340 -0.000 0.000 0.235 173 R C 2.532 178.817 176.300 -0.024 0.000 1.127 173 R CA 1.667 57.755 56.100 -0.019 0.000 0.968 173 R CB -0.288 29.984 30.300 -0.047 0.000 0.861 173 R HN 0.339 nan 8.270 nan 0.000 0.440 174 M N -0.040 119.502 119.600 -0.097 0.000 2.099 174 M HA -0.140 4.339 4.480 -0.000 0.000 0.262 174 M C 1.310 177.656 176.300 0.077 0.000 1.067 174 M CA 1.714 57.009 55.300 -0.009 0.000 1.124 174 M CB 0.005 32.447 32.600 -0.264 0.000 1.353 174 M HN 0.014 nan 8.290 nan 0.000 0.410 175 F N 0.791 120.821 119.950 0.133 0.000 2.161 175 F HA -0.182 4.345 4.527 -0.000 0.000 0.300 175 F C 2.092 177.937 175.800 0.076 0.000 1.089 175 F CA 1.258 59.333 58.000 0.125 0.000 1.282 175 F CB -1.119 37.945 39.000 0.106 0.000 1.010 175 F HN 0.159 nan 8.300 nan 0.000 0.485 176 L N -1.695 119.648 121.223 0.200 0.000 2.179 176 L HA -0.115 4.225 4.340 -0.000 0.000 0.208 176 L C 2.385 179.234 176.870 -0.034 0.000 1.096 176 L CA 0.946 55.836 54.840 0.083 0.000 0.779 176 L CB -0.687 41.401 42.059 0.049 0.000 0.922 176 L HN 0.021 nan 8.230 nan 0.000 0.443 177 S N -0.756 114.853 115.700 -0.152 0.000 2.406 177 S HA 0.065 4.535 4.470 -0.000 0.000 0.224 177 S C 0.346 174.515 174.600 -0.718 0.000 1.030 177 S CA 0.770 58.658 58.200 -0.519 0.000 0.958 177 S CB 0.104 62.822 63.200 -0.803 0.000 0.811 177 S HN 0.204 nan 8.310 nan 0.000 0.489 178 F N 0.589 120.592 119.950 0.088 0.000 2.622 178 F HA 0.407 4.933 4.527 -0.001 0.000 0.338 178 F C -2.383 173.502 175.800 0.142 0.000 1.334 178 F CA -2.325 55.732 58.000 0.094 0.000 1.179 178 F CB 0.990 40.035 39.000 0.074 0.000 1.471 178 F HN -0.044 nan 8.300 nan 0.000 0.576 179 P HA -0.155 nan 4.420 nan 0.000 0.223 179 P C 1.729 179.160 177.300 0.218 0.000 1.144 179 P CA 1.554 64.779 63.100 0.208 0.000 0.783 179 P CB -0.089 31.685 31.700 0.123 0.000 0.771 180 T N -3.991 110.696 114.554 0.221 0.000 2.915 180 T HA -0.145 4.205 4.350 -0.000 0.000 0.269 180 T C 1.699 176.547 174.700 0.246 0.000 1.071 180 T CA 1.788 63.997 62.100 0.182 0.000 1.132 180 T CB -1.764 67.197 68.868 0.155 0.000 0.878 180 T HN 0.227 nan 8.240 nan 0.000 0.479 181 T N 0.249 115.017 114.554 0.357 0.000 3.007 181 T HA 0.026 4.376 4.350 -0.000 0.000 0.270 181 T C 1.729 176.804 174.700 0.625 0.000 1.107 181 T CA 0.609 63.016 62.100 0.513 0.000 1.118 181 T CB -0.515 68.627 68.868 0.457 0.000 0.889 181 T HN 0.449 nan 8.240 nan 0.000 0.506 182 K N 1.355 122.015 120.400 0.434 0.000 2.362 182 K HA -0.052 4.268 4.320 -0.000 0.000 0.200 182 K C 2.505 179.200 176.600 0.158 0.000 1.046 182 K CA 1.491 57.924 56.287 0.243 0.000 0.952 182 K CB -0.453 32.083 32.500 0.059 0.000 0.753 182 K HN 0.696 nan 8.250 nan 0.000 0.466 183 T N -1.801 112.789 114.554 0.060 0.000 3.007 183 T HA -0.142 4.207 4.350 -0.000 0.000 0.270 183 T C 1.429 175.959 174.700 -0.282 0.000 1.107 183 T CA 0.841 62.849 62.100 -0.154 0.000 1.118 183 T CB -0.300 68.385 68.868 -0.304 0.000 0.889 183 T HN 0.188 nan 8.240 nan 0.000 0.506 184 Y N -0.024 120.277 120.300 0.002 0.000 2.511 184 Y HA 0.420 4.969 4.550 -0.001 0.000 0.279 184 Y C 0.457 176.019 175.900 -0.564 0.000 1.157 184 Y CA -0.816 57.121 58.100 -0.271 0.000 1.300 184 Y CB 0.064 38.310 38.460 -0.356 0.000 1.052 184 Y HN 0.250 nan 8.280 nan 0.000 0.529 185 F N 0.402 120.354 119.950 0.004 0.000 2.679 185 F HA 0.340 4.867 4.527 -0.001 0.000 0.354 185 F C -1.848 173.888 175.800 -0.105 0.000 1.423 185 F CA -1.949 55.910 58.000 -0.235 0.000 1.141 185 F CB 0.704 39.368 39.000 -0.561 0.000 1.168 185 F HN -0.115 nan 8.300 nan 0.000 0.530 186 P HA -0.141 nan 4.420 nan 0.000 0.233 186 P C 0.967 178.397 177.300 0.216 0.000 1.167 186 P CA 1.354 64.540 63.100 0.144 0.000 0.770 186 P CB -0.106 31.642 31.700 0.080 0.000 0.837 187 H N -3.001 116.128 119.070 0.099 0.000 2.529 187 H HA 0.248 4.804 4.556 -0.000 0.000 0.277 187 H C -0.094 175.447 175.328 0.354 0.000 1.004 187 H CA -0.787 55.366 56.048 0.175 0.000 1.167 187 H CB -0.725 29.131 29.762 0.157 0.000 1.445 187 H HN -0.027 nan 8.280 nan 0.000 0.554 188 F N 1.811 121.608 119.950 -0.256 0.000 2.432 188 F HA 0.248 4.775 4.527 -0.000 0.000 0.329 188 F C 0.630 176.354 175.800 -0.125 0.000 1.076 188 F CA -1.810 56.057 58.000 -0.221 0.000 1.018 188 F CB 1.258 40.117 39.000 -0.235 0.000 1.201 188 F HN -0.019 nan 8.300 nan 0.000 0.489 189 D N 2.639 123.047 120.400 0.012 0.000 2.339 189 D HA 0.138 4.778 4.640 -0.000 0.000 0.256 189 D C 0.427 176.717 176.300 -0.016 0.000 1.214 189 D CA 0.300 54.290 54.000 -0.016 0.000 0.877 189 D CB 0.660 41.429 40.800 -0.051 0.000 1.111 189 D HN 0.488 nan 8.370 nan 0.000 0.478 190 L N 2.741 123.947 121.223 -0.028 0.000 2.667 190 L HA 0.060 4.400 4.340 -0.000 0.000 0.232 190 L C 1.105 177.982 176.870 0.011 0.000 1.138 190 L CA -0.229 54.572 54.840 -0.064 0.000 0.921 190 L CB -0.096 41.826 42.059 -0.227 0.000 1.180 190 L HN 0.312 nan 8.230 nan 0.000 0.487 191 S N -1.616 114.095 115.700 0.018 0.000 2.584 191 S HA -0.019 4.450 4.470 -0.000 0.000 0.270 191 S C 0.096 174.747 174.600 0.086 0.000 1.346 191 S CA -0.404 57.830 58.200 0.056 0.000 1.018 191 S CB 0.484 63.708 63.200 0.039 0.000 0.899 191 S HN 0.337 nan 8.310 nan 0.000 0.542 192 H N 0.733 119.826 119.070 0.038 0.000 3.034 192 H HA 0.390 4.945 4.556 -0.000 0.000 0.324 192 H C 1.570 176.915 175.328 0.030 0.000 1.015 192 H CA 1.606 57.681 56.048 0.044 0.000 1.429 192 H CB -0.172 29.613 29.762 0.038 0.000 1.429 192 H HN 1.196 nan 8.280 nan 0.000 0.585 193 G N 2.907 111.374 108.800 -0.555 0.000 2.195 193 G HA2 -0.319 3.640 3.960 -0.000 0.000 0.246 193 G HA3 -0.319 3.640 3.960 -0.000 0.000 0.246 193 G C 0.500 175.299 174.900 -0.167 0.000 0.984 193 G CA 0.297 45.181 45.100 -0.360 0.000 0.633 193 G HN 0.908 nan 8.290 nan 0.000 0.525 194 S N 0.809 116.438 115.700 -0.118 0.000 2.596 194 S HA 0.441 4.910 4.470 -0.000 0.000 0.298 194 S C 1.890 176.418 174.600 -0.121 0.000 1.255 194 S CA 0.829 58.969 58.200 -0.099 0.000 1.083 194 S CB 0.719 63.873 63.200 -0.078 0.000 0.837 194 S HN 1.685 nan 8.310 nan 0.000 0.499 195 A N 4.766 127.509 122.820 -0.129 0.000 2.019 195 A HA -0.105 4.215 4.320 -0.000 0.000 0.219 195 A C 2.088 179.553 177.584 -0.199 0.000 1.164 195 A CA 1.504 53.460 52.037 -0.135 0.000 0.644 195 A CB -0.441 18.490 19.000 -0.115 0.000 0.805 195 A HN 0.936 nan 8.150 nan 0.000 0.449 196 Q N -0.826 118.787 119.800 -0.311 0.000 2.123 196 Q HA -0.057 4.283 4.340 -0.000 0.000 0.199 196 Q C 1.991 177.739 176.000 -0.419 0.000 0.966 196 Q CA 1.426 56.874 55.803 -0.591 0.000 0.845 196 Q CB -0.174 27.878 28.738 -1.144 0.000 0.907 196 Q HN 0.480 nan 8.270 nan 0.000 0.439 197 V N 0.926 120.724 119.914 -0.193 0.000 2.548 197 V HA -0.213 3.907 4.120 -0.000 0.000 0.249 197 V C 1.889 177.953 176.094 -0.051 0.000 1.055 197 V CA 1.527 63.814 62.300 -0.022 0.000 1.065 197 V CB -0.275 31.604 31.823 0.092 0.000 0.681 197 V HN 0.266 nan 8.190 nan 0.000 0.462 198 K N 0.298 120.658 120.400 -0.066 0.000 2.057 198 K HA -0.109 4.211 4.320 -0.000 0.000 0.207 198 K C 2.252 178.828 176.600 -0.040 0.000 1.049 198 K CA 1.496 57.758 56.287 -0.041 0.000 0.931 198 K CB -0.631 31.837 32.500 -0.053 0.000 0.714 198 K HN 0.542 nan 8.250 nan 0.000 0.440 199 G N 1.035 109.792 108.800 -0.070 0.000 2.418 199 G HA2 -0.321 3.639 3.960 -0.000 0.000 0.217 199 G HA3 -0.321 3.639 3.960 -0.000 0.000 0.217 199 G C 1.494 176.384 174.900 -0.017 0.000 1.158 199 G CA 0.867 45.938 45.100 -0.047 0.000 0.771 199 G HN 0.242 nan 8.290 nan 0.000 0.545 200 Q N 0.702 120.479 119.800 -0.039 0.000 2.084 200 Q HA 0.067 4.407 4.340 -0.000 0.000 0.202 200 Q C 2.557 178.477 176.000 -0.133 0.000 0.978 200 Q CA 2.148 57.899 55.803 -0.086 0.000 0.844 200 Q CB -1.003 27.603 28.738 -0.220 0.000 0.898 200 Q HN 0.292 nan 8.270 nan 0.000 0.426 201 G N 0.549 109.291 108.800 -0.097 0.000 2.418 201 G HA2 -0.319 3.641 3.960 -0.000 0.000 0.217 201 G HA3 -0.319 3.641 3.960 -0.000 0.000 0.217 201 G C 1.430 176.411 174.900 0.135 0.000 1.158 201 G CA 0.944 46.108 45.100 0.106 0.000 0.771 201 G HN 0.414 nan 8.290 nan 0.000 0.545 202 K N 0.455 120.901 120.400 0.076 0.000 2.032 202 K HA -0.095 4.225 4.320 -0.000 0.000 0.209 202 K C 2.540 179.204 176.600 0.106 0.000 1.048 202 K CA 1.436 57.770 56.287 0.079 0.000 0.927 202 K CB -0.150 32.373 32.500 0.039 0.000 0.712 202 K HN 0.218 nan 8.250 nan 0.000 0.441 203 K N 0.019 120.478 120.400 0.098 0.000 2.057 203 K HA -0.123 4.196 4.320 -0.000 0.000 0.207 203 K C 2.015 178.712 176.600 0.161 0.000 1.049 203 K CA 1.497 57.855 56.287 0.118 0.000 0.931 203 K CB -0.072 32.495 32.500 0.112 0.000 0.714 203 K HN -0.012 nan 8.250 nan 0.000 0.440 204 V N 1.263 121.298 119.914 0.201 0.000 2.307 204 V HA -0.234 3.886 4.120 -0.000 0.000 0.245 204 V C 2.328 178.574 176.094 0.254 0.000 1.045 204 V CA 2.019 64.476 62.300 0.261 0.000 1.024 204 V CB -0.621 31.450 31.823 0.413 0.000 0.651 204 V HN 0.369 nan 8.190 nan 0.000 0.449 205 A N -0.197 122.794 122.820 0.284 0.000 1.933 205 A HA -0.255 4.065 4.320 -0.000 0.000 0.218 205 A C 1.950 179.735 177.584 0.334 0.000 1.175 205 A CA 2.078 54.341 52.037 0.376 0.000 0.628 205 A CB -0.611 18.586 19.000 0.329 0.000 0.814 205 A HN 0.536 nan 8.150 nan 0.000 0.444 206 D N -0.018 120.515 120.400 0.222 0.000 2.117 206 D HA -0.017 4.622 4.640 -0.000 0.000 0.197 206 D C 2.238 178.628 176.300 0.150 0.000 0.987 206 D CA 1.488 55.595 54.000 0.178 0.000 0.829 206 D CB -0.377 40.500 40.800 0.127 0.000 0.961 206 D HN 0.410 nan 8.370 nan 0.000 0.460 207 A N 0.369 123.270 122.820 0.135 0.000 1.933 207 A HA -0.113 4.207 4.320 -0.000 0.000 0.218 207 A C 2.324 179.943 177.584 0.059 0.000 1.175 207 A CA 0.890 52.984 52.037 0.095 0.000 0.628 207 A CB -0.728 18.330 19.000 0.097 0.000 0.814 207 A HN 0.221 nan 8.150 nan 0.000 0.444 208 L N -0.803 120.448 121.223 0.046 0.000 2.093 208 L HA -0.146 4.194 4.340 -0.000 0.000 0.208 208 L C 2.743 179.467 176.870 -0.243 0.000 1.085 208 L CA 1.659 56.431 54.840 -0.113 0.000 0.755 208 L CB -0.830 41.082 42.059 -0.245 0.000 0.904 208 L HN 0.334 nan 8.230 nan 0.000 0.435 209 T N -0.641 113.891 114.554 -0.036 0.000 2.759 209 T HA -0.197 4.153 4.350 -0.000 0.000 0.269 209 T C 1.702 176.432 174.700 0.049 0.000 1.042 209 T CA 1.702 63.841 62.100 0.064 0.000 1.140 209 T CB -0.319 68.748 68.868 0.331 0.000 0.864 209 T HN 0.282 nan 8.240 nan 0.000 0.455 210 N N 1.400 120.154 118.700 0.091 0.000 2.188 210 N HA -0.014 4.726 4.740 -0.000 0.000 0.184 210 N C 1.904 177.523 175.510 0.181 0.000 1.018 210 N CA 1.458 54.601 53.050 0.155 0.000 0.858 210 N CB -0.465 38.090 38.487 0.113 0.000 0.989 210 N HN 0.362 nan 8.380 nan 0.000 0.426 211 A N 0.006 122.882 122.820 0.094 0.000 1.902 211 A HA -0.054 4.266 4.320 -0.000 0.000 0.217 211 A C 2.407 180.073 177.584 0.136 0.000 1.181 211 A CA 1.642 53.758 52.037 0.132 0.000 0.623 211 A CB -0.894 18.178 19.000 0.121 0.000 0.818 211 A HN 0.162 nan 8.150 nan 0.000 0.443 212 V N -0.082 119.817 119.914 -0.024 0.000 2.407 212 V HA -0.240 3.880 4.120 -0.000 0.000 0.248 212 V C 2.987 179.028 176.094 -0.089 0.000 1.055 212 V CA 1.853 64.039 62.300 -0.191 0.000 1.049 212 V CB -1.217 30.360 31.823 -0.411 0.000 0.662 212 V HN 0.607 nan 8.190 nan 0.000 0.455 213 A N -1.338 121.457 122.820 -0.042 0.000 1.969 213 A HA -0.161 4.159 4.320 -0.000 0.000 0.218 213 A C 1.695 179.111 177.584 -0.280 0.000 1.169 213 A CA 1.222 53.183 52.037 -0.126 0.000 0.635 213 A CB -0.462 18.478 19.000 -0.100 0.000 0.810 213 A HN 0.700 nan 8.150 nan 0.000 0.445 214 H N -1.147 117.925 119.070 0.004 0.000 2.490 214 H HA 0.229 4.784 4.556 -0.000 0.000 0.285 214 H C 1.144 176.484 175.328 0.019 0.000 1.127 214 H CA 0.002 56.056 56.048 0.011 0.000 0.993 214 H CB 0.409 30.179 29.762 0.013 0.000 1.653 214 H HN 0.233 nan 8.280 nan 0.000 0.557 215 V N 0.576 120.533 119.914 0.072 0.000 2.867 215 V HA -0.172 3.948 4.120 -0.000 0.000 0.260 215 V C 1.212 177.349 176.094 0.073 0.000 1.099 215 V CA 1.834 64.187 62.300 0.088 0.000 1.122 215 V CB 0.016 31.858 31.823 0.032 0.000 0.708 215 V HN 0.468 nan 8.190 nan 0.000 0.490 216 D N -0.750 119.683 120.400 0.054 0.000 2.349 216 D HA 0.047 4.687 4.640 -0.000 0.000 0.214 216 D C 0.382 176.712 176.300 0.049 0.000 1.063 216 D CA 0.472 54.497 54.000 0.042 0.000 0.847 216 D CB 0.531 41.346 40.800 0.025 0.000 0.933 216 D HN 0.511 nan 8.370 nan 0.000 0.513 217 D N -0.128 120.318 120.400 0.076 0.000 2.940 217 D HA 0.150 4.790 4.640 -0.000 0.000 0.366 217 D C 1.449 177.783 176.300 0.056 0.000 1.446 217 D CA -0.066 53.975 54.000 0.069 0.000 0.780 217 D CB 0.208 41.069 40.800 0.103 0.000 1.206 217 D HN -0.187 nan 8.370 nan 0.000 0.454 218 M N 0.019 119.645 119.600 0.044 0.000 2.117 218 M HA 0.008 4.487 4.480 -0.000 0.000 0.262 218 M C -0.849 175.436 176.300 -0.025 0.000 1.065 218 M CA 1.549 56.859 55.300 0.016 0.000 1.114 218 M CB -0.971 31.632 32.600 0.004 0.000 1.361 218 M HN 0.098 nan 8.290 nan 0.000 0.408 219 P HA -0.123 nan 4.420 nan 0.000 0.216 219 P C 0.843 178.121 177.300 -0.036 0.000 1.150 219 P CA 1.321 64.397 63.100 -0.039 0.000 0.837 219 P CB -0.135 31.545 31.700 -0.033 0.000 0.786 220 N N -0.357 118.323 118.700 -0.033 0.000 2.207 220 N HA -0.081 4.659 4.740 -0.000 0.000 0.182 220 N C 1.653 177.117 175.510 -0.077 0.000 1.020 220 N CA 1.280 54.304 53.050 -0.042 0.000 0.858 220 N CB -0.832 37.635 38.487 -0.033 0.000 0.991 220 N HN -0.101 nan 8.380 nan 0.000 0.427 221 A N 0.132 122.882 122.820 -0.118 0.000 1.972 221 A HA -0.002 4.318 4.320 -0.000 0.000 0.219 221 A C 1.718 179.238 177.584 -0.107 0.000 1.169 221 A CA 1.005 52.921 52.037 -0.201 0.000 0.635 221 A CB -0.515 18.303 19.000 -0.303 0.000 0.810 221 A HN 0.383 nan 8.150 nan 0.000 0.446 222 L N -0.879 120.305 121.223 -0.064 0.000 2.769 222 L HA 0.143 4.482 4.340 -0.000 0.000 0.240 222 L C 2.127 178.986 176.870 -0.020 0.000 1.163 222 L CA 0.388 55.205 54.840 -0.038 0.000 0.962 222 L CB 0.137 42.166 42.059 -0.051 0.000 1.258 222 L HN 0.367 nan 8.230 nan 0.000 0.513 223 S N 1.007 116.694 115.700 -0.022 0.000 2.383 223 S HA -0.217 4.253 4.470 -0.000 0.000 0.229 223 S C 2.171 176.785 174.600 0.022 0.000 1.030 223 S CA 1.687 59.885 58.200 -0.003 0.000 1.002 223 S CB 0.134 63.331 63.200 -0.006 0.000 0.829 223 S HN 0.529 nan 8.310 nan 0.000 0.467 224 A N 0.858 123.693 122.820 0.025 0.000 1.968 224 A HA 0.168 4.488 4.320 -0.000 0.000 0.217 224 A C 2.151 179.781 177.584 0.077 0.000 1.169 224 A CA 0.985 53.049 52.037 0.045 0.000 0.638 224 A CB -0.525 18.496 19.000 0.035 0.000 0.812 224 A HN 0.574 nan 8.150 nan 0.000 0.446 225 L N -0.722 120.553 121.223 0.087 0.000 2.179 225 L HA -0.093 4.247 4.340 -0.000 0.000 0.208 225 L C 2.742 179.737 176.870 0.207 0.000 1.096 225 L CA 1.128 56.070 54.840 0.170 0.000 0.779 225 L CB -0.358 41.782 42.059 0.135 0.000 0.922 225 L HN 0.303 nan 8.230 nan 0.000 0.443 226 S N -0.164 115.588 115.700 0.087 0.000 2.368 226 S HA -0.187 4.283 4.470 -0.000 0.000 0.225 226 S C 1.480 176.117 174.600 0.062 0.000 1.030 226 S CA 1.388 59.624 58.200 0.060 0.000 0.999 226 S CB -0.237 62.965 63.200 0.004 0.000 0.844 226 S HN 0.433 nan 8.310 nan 0.000 0.459 227 D N 1.153 121.594 120.400 0.068 0.000 2.097 227 D HA -0.045 4.595 4.640 -0.000 0.000 0.197 227 D C 1.926 178.254 176.300 0.046 0.000 0.984 227 D CA 0.559 54.610 54.000 0.085 0.000 0.826 227 D CB -0.528 40.355 40.800 0.139 0.000 0.973 227 D HN 0.187 nan 8.370 nan 0.000 0.460 228 L N 0.557 121.822 121.223 0.069 0.000 2.012 228 L HA -0.202 4.138 4.340 -0.000 0.000 0.210 228 L C 2.014 178.840 176.870 -0.073 0.000 1.073 228 L CA 1.996 56.840 54.840 0.006 0.000 0.748 228 L CB -0.659 41.403 42.059 0.006 0.000 0.891 228 L HN 0.075 nan 8.230 nan 0.000 0.431 229 H N -1.111 117.962 119.070 0.005 0.000 2.395 229 H HA 0.103 4.658 4.556 -0.000 0.000 0.299 229 H C 2.120 177.303 175.328 -0.242 0.000 1.070 229 H CA 1.337 57.410 56.048 0.041 0.000 1.356 229 H CB -0.310 29.621 29.762 0.282 0.000 1.401 229 H HN 0.476 nan 8.280 nan 0.000 0.524 230 A N 0.236 122.855 122.820 -0.335 0.000 1.897 230 A HA -0.141 4.179 4.320 -0.000 0.000 0.215 230 A C 1.384 178.487 177.584 -0.801 0.000 1.181 230 A CA 1.572 53.009 52.037 -1.000 0.000 0.620 230 A CB -0.148 18.355 19.000 -0.828 0.000 0.821 230 A HN 0.473 nan 8.150 nan 0.000 0.443 231 H N -2.109 116.841 119.070 -0.200 0.000 2.750 231 H HA 0.208 4.764 4.556 -0.000 0.000 0.263 231 H C 1.666 176.921 175.328 -0.122 0.000 0.964 231 H CA 1.151 57.110 56.048 -0.147 0.000 1.205 231 H CB 0.476 30.184 29.762 -0.090 0.000 1.454 231 H HN 0.623 nan 8.280 nan 0.000 0.503 232 K N 0.774 121.145 120.400 -0.048 0.000 2.363 232 K HA 0.159 4.479 4.320 -0.000 0.000 0.215 232 K C 1.753 178.295 176.600 -0.098 0.000 1.179 232 K CA 0.063 56.314 56.287 -0.059 0.000 0.856 232 K CB 0.274 32.743 32.500 -0.052 0.000 1.371 232 K HN -0.050 nan 8.250 nan 0.000 0.455 233 L N 0.903 122.040 121.223 -0.144 0.000 2.072 233 L HA 0.078 4.418 4.340 -0.000 0.000 0.205 233 L C 0.531 177.362 176.870 -0.065 0.000 1.079 233 L CA 0.837 55.592 54.840 -0.142 0.000 0.752 233 L CB -0.322 41.576 42.059 -0.269 0.000 0.906 233 L HN 0.283 nan 8.230 nan 0.000 0.436 234 R N -0.552 119.889 120.500 -0.098 0.000 3.336 234 R HA -0.126 4.214 4.340 -0.000 0.000 0.260 234 R C -0.643 175.728 176.300 0.119 0.000 1.032 234 R CA -0.173 55.871 56.100 -0.094 0.000 0.693 234 R CB -2.049 28.205 30.300 -0.076 0.000 1.134 234 R HN 0.068 nan 8.270 nan 0.000 0.433 235 V N 1.358 121.358 119.914 0.144 0.000 2.529 235 V HA -0.031 4.089 4.120 -0.000 0.000 0.292 235 V C 1.207 177.435 176.094 0.224 0.000 1.028 235 V CA 0.065 62.310 62.300 -0.091 0.000 1.074 235 V CB 1.015 32.650 31.823 -0.314 0.000 0.958 235 V HN 0.221 nan 8.190 nan 0.000 0.481 236 D N 7.117 127.637 120.400 0.200 0.000 2.493 236 D HA 0.025 4.665 4.640 -0.000 0.000 0.240 236 D C -1.516 174.886 176.300 0.170 0.000 1.142 236 D CA -1.168 52.975 54.000 0.237 0.000 0.872 236 D CB 1.845 42.779 40.800 0.223 0.000 1.173 236 D HN 0.268 nan 8.370 nan 0.000 0.467 237 P HA -0.169 nan 4.420 nan 0.000 0.218 237 P C 1.477 178.848 177.300 0.118 0.000 1.146 237 P CA 0.390 63.539 63.100 0.081 0.000 0.813 237 P CB 0.208 31.821 31.700 -0.145 0.000 0.778 238 V N 0.000 119.943 119.914 0.049 0.000 2.720 238 V HA -0.202 3.917 4.120 -0.000 0.000 0.256 238 V C 1.737 177.814 176.094 -0.029 0.000 1.082 238 V CA 1.839 64.140 62.300 0.002 0.000 1.101 238 V CB -1.028 30.790 31.823 -0.008 0.000 0.693 238 V HN 0.156 nan 8.190 nan 0.000 0.479 239 N N -0.449 118.221 118.700 -0.049 0.000 2.459 239 N HA -0.079 4.660 4.740 -0.000 0.000 0.181 239 N C 1.588 176.940 175.510 -0.265 0.000 1.046 239 N CA 1.333 54.276 53.050 -0.178 0.000 0.904 239 N CB -0.205 38.138 38.487 -0.241 0.000 0.964 239 N HN 0.541 nan 8.380 nan 0.000 0.444 240 F N 1.865 121.721 119.950 -0.157 0.000 2.234 240 F HA -0.028 4.499 4.527 -0.001 0.000 0.299 240 F C 2.353 178.054 175.800 -0.165 0.000 1.087 240 F CA 0.926 58.825 58.000 -0.170 0.000 1.340 240 F CB -0.027 38.855 39.000 -0.196 0.000 1.031 240 F HN -0.097 nan 8.300 nan 0.000 0.500 241 K N 0.240 120.640 120.400 -0.001 0.000 2.148 241 K HA -0.108 4.211 4.320 -0.000 0.000 0.204 241 K C 1.929 178.454 176.600 -0.126 0.000 1.050 241 K CA 1.066 57.317 56.287 -0.061 0.000 0.942 241 K CB -0.270 32.178 32.500 -0.086 0.000 0.724 241 K HN 0.299 nan 8.250 nan 0.000 0.446 242 L N 0.337 121.415 121.223 -0.241 0.000 2.072 242 L HA -0.142 4.198 4.340 -0.000 0.000 0.205 242 L C 2.329 179.080 176.870 -0.199 0.000 1.079 242 L CA 0.463 55.060 54.840 -0.406 0.000 0.752 242 L CB -0.386 41.289 42.059 -0.640 0.000 0.906 242 L HN 0.152 nan 8.230 nan 0.000 0.436 243 L N -0.709 120.386 121.223 -0.214 0.000 2.109 243 L HA -0.089 4.251 4.340 -0.000 0.000 0.207 243 L C 2.530 179.320 176.870 -0.133 0.000 1.086 243 L CA 1.550 56.239 54.840 -0.252 0.000 0.760 243 L CB -0.375 41.450 42.059 -0.391 0.000 0.910 243 L HN 0.051 nan 8.230 nan 0.000 0.437 244 S N -1.132 114.533 115.700 -0.060 0.000 2.368 244 S HA -0.269 4.200 4.470 -0.000 0.000 0.225 244 S C 1.927 176.564 174.600 0.061 0.000 1.030 244 S CA 1.451 59.655 58.200 0.007 0.000 0.999 244 S CB -0.642 62.569 63.200 0.018 0.000 0.844 244 S HN 0.759 nan 8.310 nan 0.000 0.459 245 H N 0.664 119.723 119.070 -0.019 0.000 2.319 245 H HA -0.084 4.471 4.556 -0.000 0.000 0.299 245 H C 2.091 177.436 175.328 0.028 0.000 1.092 245 H CA 1.821 57.887 56.048 0.030 0.000 1.302 245 H CB -0.762 29.024 29.762 0.040 0.000 1.373 245 H HN 0.372 nan 8.280 nan 0.000 0.497 246 C N -0.098 119.158 119.300 -0.073 0.000 2.435 246 C HA 0.002 4.462 4.460 -0.000 0.000 0.279 246 C C 2.968 177.864 174.990 -0.157 0.000 1.321 246 C CA 0.582 59.506 59.018 -0.157 0.000 1.752 246 C CB -1.120 26.579 27.740 -0.068 0.000 1.959 246 C HN 0.551 nan 8.230 nan 0.000 0.500 247 L N 0.132 121.296 121.223 -0.097 0.000 2.046 247 L HA -0.165 4.175 4.340 -0.000 0.000 0.208 247 L C 2.548 179.388 176.870 -0.050 0.000 1.077 247 L CA 1.433 56.258 54.840 -0.026 0.000 0.747 247 L CB -0.436 41.660 42.059 0.063 0.000 0.896 247 L HN 0.371 nan 8.230 nan 0.000 0.432 248 L N -1.281 119.904 121.223 -0.063 0.000 2.046 248 L HA -0.207 4.133 4.340 -0.000 0.000 0.208 248 L C 2.474 179.135 176.870 -0.347 0.000 1.077 248 L CA 0.868 55.650 54.840 -0.097 0.000 0.747 248 L CB -0.451 41.627 42.059 0.032 0.000 0.896 248 L HN 0.088 nan 8.230 nan 0.000 0.432 249 V N -0.655 119.044 119.914 -0.359 0.000 2.343 249 V HA -0.282 3.838 4.120 -0.000 0.000 0.247 249 V C 2.532 178.416 176.094 -0.350 0.000 1.051 249 V CA 2.290 64.359 62.300 -0.383 0.000 1.036 249 V CB -0.736 30.867 31.823 -0.366 0.000 0.654 249 V HN 0.475 nan 8.190 nan 0.000 0.451 250 T N 0.462 114.859 114.554 -0.262 0.000 2.746 250 T HA -0.110 4.240 4.350 -0.000 0.000 0.267 250 T C 1.868 176.398 174.700 -0.283 0.000 1.039 250 T CA 1.494 63.470 62.100 -0.206 0.000 1.142 250 T CB -0.263 68.530 68.868 -0.125 0.000 0.866 250 T HN 0.306 nan 8.240 nan 0.000 0.444 251 L N 0.702 121.731 121.223 -0.323 0.000 2.056 251 L HA -0.040 4.300 4.340 -0.000 0.000 0.207 251 L C 3.078 179.631 176.870 -0.528 0.000 1.078 251 L CA 1.163 55.800 54.840 -0.339 0.000 0.749 251 L CB -0.737 41.219 42.059 -0.172 0.000 0.901 251 L HN 0.236 nan 8.230 nan 0.000 0.433 252 A N 0.180 122.447 122.820 -0.921 0.000 1.933 252 A HA -0.137 4.182 4.320 -0.000 0.000 0.218 252 A C 2.446 179.749 177.584 -0.468 0.000 1.175 252 A CA 1.715 53.134 52.037 -1.030 0.000 0.628 252 A CB -0.547 17.767 19.000 -1.143 0.000 0.814 252 A HN 0.407 nan 8.150 nan 0.000 0.444 253 A N -2.227 120.340 122.820 -0.422 0.000 2.119 253 A HA -0.025 4.295 4.320 -0.000 0.000 0.216 253 A C 1.875 179.179 177.584 -0.467 0.000 1.152 253 A CA 1.142 52.945 52.037 -0.390 0.000 0.708 253 A CB -0.527 18.229 19.000 -0.407 0.000 0.805 253 A HN 0.663 nan 8.150 nan 0.000 0.460 254 H N -1.600 117.249 119.070 -0.367 0.000 2.750 254 H HA 0.323 4.879 4.556 -0.000 0.000 0.263 254 H C -0.037 175.171 175.328 -0.200 0.000 0.964 254 H CA 0.317 56.158 56.048 -0.346 0.000 1.205 254 H CB 0.507 29.858 29.762 -0.684 0.000 1.454 254 H HN 0.270 nan 8.280 nan 0.000 0.503 255 L N 3.153 124.332 121.223 -0.073 0.000 2.784 255 L HA 0.185 4.525 4.340 -0.000 0.000 0.241 255 L C -1.618 175.271 176.870 0.031 0.000 1.352 255 L CA -1.257 53.586 54.840 0.004 0.000 0.911 255 L CB 1.244 43.333 42.059 0.049 0.000 1.227 255 L HN -0.042 nan 8.230 nan 0.000 0.501 256 P HA -0.202 nan 4.420 nan 0.000 0.216 256 P C 1.352 178.692 177.300 0.066 0.000 1.150 256 P CA 1.367 64.482 63.100 0.026 0.000 0.837 256 P CB 0.507 32.204 31.700 -0.006 0.000 0.786 257 A N -0.255 122.598 122.820 0.056 0.000 1.975 257 A HA -0.080 4.240 4.320 -0.000 0.000 0.215 257 A C 2.065 179.696 177.584 0.078 0.000 1.170 257 A CA 1.179 53.250 52.037 0.057 0.000 0.656 257 A CB -0.781 18.243 19.000 0.040 0.000 0.821 257 A HN 0.086 nan 8.150 nan 0.000 0.449 258 E N -1.299 118.963 120.200 0.102 0.000 2.318 258 E HA 0.101 4.451 4.350 -0.000 0.000 0.193 258 E C 0.183 176.881 176.600 0.163 0.000 0.998 258 E CA 0.041 56.510 56.400 0.114 0.000 0.859 258 E CB -0.107 29.662 29.700 0.114 0.000 0.812 258 E HN 0.482 nan 8.360 nan 0.000 0.492 259 F N 2.690 122.655 119.950 0.024 0.000 2.651 259 F HA 0.069 4.596 4.527 -0.000 0.000 0.369 259 F C 0.411 176.243 175.800 0.054 0.000 1.187 259 F CA -0.365 57.653 58.000 0.030 0.000 1.335 259 F CB -0.874 38.119 39.000 -0.011 0.000 1.707 259 F HN -0.193 nan 8.300 nan 0.000 0.637 260 T N 0.386 114.893 114.554 -0.078 0.000 2.813 260 T HA 0.209 4.559 4.350 -0.000 0.000 0.297 260 T C -1.477 173.116 174.700 -0.177 0.000 1.036 260 T CA -1.495 60.554 62.100 -0.085 0.000 1.044 260 T CB 1.162 70.009 68.868 -0.036 0.000 0.993 260 T HN 0.089 nan 8.240 nan 0.000 0.535 261 P HA -0.067 nan 4.420 nan 0.000 0.216 261 P C 1.648 178.870 177.300 -0.130 0.000 1.153 261 P CA 1.635 64.664 63.100 -0.119 0.000 0.858 261 P CB -0.326 31.331 31.700 -0.072 0.000 0.789 262 A N -0.899 121.868 122.820 -0.088 0.000 1.930 262 A HA -0.123 4.197 4.320 -0.000 0.000 0.217 262 A C 2.312 179.861 177.584 -0.059 0.000 1.175 262 A CA 1.591 53.590 52.037 -0.065 0.000 0.627 262 A CB -1.556 17.421 19.000 -0.038 0.000 0.815 262 A HN 0.048 nan 8.150 nan 0.000 0.443 263 V N -0.667 119.201 119.914 -0.076 0.000 2.453 263 V HA -0.239 3.881 4.120 -0.000 0.000 0.247 263 V C 2.360 178.415 176.094 -0.064 0.000 1.048 263 V CA 2.017 64.288 62.300 -0.048 0.000 1.049 263 V CB -0.999 30.810 31.823 -0.024 0.000 0.672 263 V HN 0.859 nan 8.190 nan 0.000 0.457 264 H N 0.465 119.275 119.070 -0.434 0.000 2.319 264 H HA -0.226 4.330 4.556 -0.000 0.000 0.297 264 H C 2.244 177.498 175.328 -0.124 0.000 1.097 264 H CA 1.608 57.364 56.048 -0.487 0.000 1.285 264 H CB 0.111 29.378 29.762 -0.825 0.000 1.368 264 H HN 0.418 nan 8.280 nan 0.000 0.495 265 A N 0.172 122.959 122.820 -0.055 0.000 1.902 265 A HA -0.163 4.156 4.320 -0.000 0.000 0.217 265 A C 2.603 180.213 177.584 0.044 0.000 1.181 265 A CA 1.778 53.787 52.037 -0.047 0.000 0.623 265 A CB -0.728 18.223 19.000 -0.081 0.000 0.818 265 A HN 0.518 nan 8.150 nan 0.000 0.443 266 S N -0.090 115.638 115.700 0.047 0.000 2.383 266 S HA -0.061 4.409 4.470 -0.000 0.000 0.227 266 S C 1.790 176.479 174.600 0.148 0.000 1.026 266 S CA 1.354 59.600 58.200 0.077 0.000 0.981 266 S CB -0.420 62.808 63.200 0.046 0.000 0.818 266 S HN 0.489 nan 8.310 nan 0.000 0.472 267 L N 1.112 122.446 121.223 0.184 0.000 2.093 267 L HA -0.129 4.211 4.340 -0.000 0.000 0.208 267 L C 2.373 179.417 176.870 0.290 0.000 1.085 267 L CA 1.334 56.345 54.840 0.285 0.000 0.755 267 L CB -0.509 41.749 42.059 0.332 0.000 0.904 267 L HN 0.246 nan 8.230 nan 0.000 0.435 268 D N 0.151 120.698 120.400 0.245 0.000 2.117 268 D HA -0.193 4.446 4.640 -0.000 0.000 0.197 268 D C 2.169 178.545 176.300 0.126 0.000 0.987 268 D CA 1.291 55.408 54.000 0.197 0.000 0.829 268 D CB 0.179 41.098 40.800 0.198 0.000 0.961 268 D HN 0.089 nan 8.370 nan 0.000 0.460 269 K N -0.902 119.571 120.400 0.121 0.000 2.097 269 K HA -0.123 4.196 4.320 -0.000 0.000 0.206 269 K C 1.993 178.651 176.600 0.096 0.000 1.049 269 K CA 0.955 57.293 56.287 0.084 0.000 0.933 269 K CB -0.294 32.254 32.500 0.081 0.000 0.717 269 K HN 0.222 nan 8.250 nan 0.000 0.442 270 F N 1.647 121.603 119.950 0.010 0.000 2.113 270 F HA -0.108 4.418 4.527 -0.001 0.000 0.297 270 F C 1.634 177.415 175.800 -0.031 0.000 1.103 270 F CA 1.211 59.202 58.000 -0.016 0.000 1.248 270 F CB -0.245 38.748 39.000 -0.012 0.000 0.999 270 F HN -0.129 nan 8.300 nan 0.000 0.475 271 L N 0.143 121.242 121.223 -0.205 0.000 2.131 271 L HA -0.151 4.189 4.340 -0.000 0.000 0.210 271 L C 2.782 179.510 176.870 -0.237 0.000 1.092 271 L CA 1.025 55.683 54.840 -0.303 0.000 0.759 271 L CB -1.169 40.862 42.059 -0.047 0.000 0.903 271 L HN 0.293 nan 8.230 nan 0.000 0.435 272 A N -0.620 122.116 122.820 -0.141 0.000 1.930 272 A HA -0.155 4.165 4.320 -0.000 0.000 0.217 272 A C 2.507 179.977 177.584 -0.190 0.000 1.175 272 A CA 1.881 53.837 52.037 -0.136 0.000 0.627 272 A CB -0.455 18.497 19.000 -0.080 0.000 0.815 272 A HN 0.365 nan 8.150 nan 0.000 0.443 273 S N -0.268 115.314 115.700 -0.198 0.000 2.368 273 S HA -0.120 4.349 4.470 -0.000 0.000 0.224 273 S C 1.880 176.312 174.600 -0.280 0.000 1.029 273 S CA 1.353 59.432 58.200 -0.202 0.000 0.988 273 S CB -0.499 62.621 63.200 -0.133 0.000 0.838 273 S HN 0.334 nan 8.310 nan 0.000 0.462 274 V N 1.935 121.598 119.914 -0.419 0.000 2.332 274 V HA -0.192 3.928 4.120 -0.000 0.000 0.248 274 V C 2.442 178.323 176.094 -0.356 0.000 1.055 274 V CA 1.981 64.030 62.300 -0.418 0.000 1.038 274 V CB -0.941 30.544 31.823 -0.562 0.000 0.651 274 V HN 0.434 nan 8.190 nan 0.000 0.450 275 S N -0.620 114.873 115.700 -0.345 0.000 2.368 275 S HA -0.199 4.271 4.470 -0.000 0.000 0.224 275 S C 2.091 176.376 174.600 -0.524 0.000 1.029 275 S CA 1.873 59.808 58.200 -0.441 0.000 0.988 275 S CB -0.432 62.605 63.200 -0.272 0.000 0.838 275 S HN 0.669 nan 8.310 nan 0.000 0.462 276 T N 2.144 116.480 114.554 -0.363 0.000 2.684 276 T HA -0.080 4.270 4.350 -0.000 0.000 0.267 276 T C 1.920 176.437 174.700 -0.305 0.000 1.036 276 T CA 1.315 63.226 62.100 -0.315 0.000 1.148 276 T CB -0.423 68.309 68.868 -0.226 0.000 0.863 276 T HN 0.169 nan 8.240 nan 0.000 0.436 277 V N 1.335 121.086 119.914 -0.272 0.000 2.343 277 V HA -0.073 4.047 4.120 -0.000 0.000 0.247 277 V C 2.418 178.362 176.094 -0.250 0.000 1.051 277 V CA 1.374 63.545 62.300 -0.216 0.000 1.036 277 V CB -0.552 31.167 31.823 -0.173 0.000 0.654 277 V HN 0.457 nan 8.190 nan 0.000 0.451 278 L N 0.527 121.530 121.223 -0.368 0.000 2.275 278 L HA -0.091 4.248 4.340 -0.000 0.000 0.215 278 L C 2.202 178.811 176.870 -0.433 0.000 1.119 278 L CA 1.790 56.387 54.840 -0.404 0.000 0.790 278 L CB -0.621 41.084 42.059 -0.590 0.000 0.919 278 L HN 0.584 nan 8.230 nan 0.000 0.443 279 T N -5.616 108.585 114.554 -0.589 0.000 3.054 279 T HA 0.035 4.385 4.350 -0.000 0.000 0.255 279 T C 1.689 176.201 174.700 -0.314 0.000 1.035 279 T CA 0.389 62.059 62.100 -0.717 0.000 0.941 279 T CB 0.155 68.422 68.868 -1.002 0.000 1.026 279 T HN 0.280 nan 8.240 nan 0.000 0.533 280 S N 1.757 117.343 115.700 -0.190 0.000 2.474 280 S HA 0.050 4.519 4.470 -0.000 0.000 0.235 280 S C 1.535 176.128 174.600 -0.011 0.000 0.997 280 S CA 0.271 58.407 58.200 -0.106 0.000 0.949 280 S CB -0.407 62.733 63.200 -0.100 0.000 0.766 280 S HN 0.526 nan 8.310 nan 0.000 0.517 281 K N -0.528 119.904 120.400 0.053 0.000 2.397 281 K HA 0.286 4.606 4.320 -0.000 0.000 0.202 281 K C 0.412 177.056 176.600 0.073 0.000 1.022 281 K CA -0.231 56.092 56.287 0.059 0.000 1.141 281 K CB 0.023 32.540 32.500 0.028 0.000 0.857 281 K HN 0.235 nan 8.250 nan 0.000 0.514 282 Y N 1.184 121.412 120.300 -0.119 0.000 2.274 282 Y HA -0.045 4.505 4.550 -0.000 0.000 0.290 282 Y C 1.097 176.978 175.900 -0.032 0.000 1.145 282 Y CA 1.042 59.080 58.100 -0.103 0.000 1.203 282 Y CB 0.195 38.608 38.460 -0.079 0.000 0.984 282 Y HN -0.064 nan 8.280 nan 0.000 0.533 283 R N 0.000 120.581 120.500 0.135 0.000 2.786 283 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 283 R CA 0.000 56.151 56.100 0.086 0.000 0.921 283 R CB 0.000 30.341 30.300 0.068 0.000 0.687 283 R HN 0.000 nan 8.270 nan 0.000 0.535