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 1kdv_1_A DATA FIRST_RESID 3 DATA SEQUENCE GTAKGHNPTE FPTIYDASSA PTAANTTVGI ITIGGVSQTL QDLQQFTSAN DATA SEQUENCE GLASVNTQTI QTGSSNGDYS DDQQGQGEWD LDSQSIVGSA GGAVQQLLFY DATA SEQUENCE MADQSASGNT GLTQAFNQAV SDNVAKVINV SLGWcEADAN ADGTLQAEDR DATA SEQUENCE IFATAAAQGQ TFSVSSGDEG VYEcNNRGYP DGSTYSVSWP ASSPNVIAVG DATA SEQUENCE GTTLYTTSAG AYSNETVWNE GLDSNGKLWA TGGGYSVYES KPSWQSVVSG DATA SEQUENCE TPGRRLLPDI SFDAAQGTGA LIYNYGQLQQ IGGTSLASPI FVGLWARLQS DATA SEQUENCE ANSNSLGFPA ASFYSAISST PSLVHDVKSG NNGYGGYGYN AGTGWDYPTG DATA SEQUENCE WGSLDIAKLS AYIRSNGF 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 3 G HA2 0.000 nan 3.960 nan 0.000 0.244 3 G HA3 0.000 3.958 3.960 -0.003 0.000 0.244 3 G C 0.000 174.979 174.900 0.131 0.000 0.946 3 G CA 0.000 45.125 45.100 0.042 0.000 0.502 4 T N 0.225 114.888 114.554 0.182 0.000 2.863 4 T HA 0.699 5.048 4.350 -0.003 0.000 0.285 4 T C 0.049 174.831 174.700 0.137 0.000 1.009 4 T CA 0.263 62.464 62.100 0.168 0.000 0.989 4 T CB 1.664 70.571 68.868 0.065 0.000 1.004 4 T HN 1.313 nan 8.240 nan 0.000 0.455 5 A N 3.834 126.696 122.820 0.069 0.000 2.269 5 A HA 0.705 5.024 4.320 -0.003 0.000 0.302 5 A C 0.086 177.614 177.584 -0.094 0.000 1.266 5 A CA -0.444 51.510 52.037 -0.139 0.000 0.894 5 A CB -0.031 18.874 19.000 -0.157 0.000 1.147 5 A HN 0.853 nan 8.150 nan 0.000 0.537 6 K N 1.716 122.035 120.400 -0.136 0.000 2.578 6 K HA 0.674 4.992 4.320 -0.003 0.000 0.287 6 K C 0.105 176.476 176.600 -0.382 0.000 1.010 6 K CA -0.568 55.583 56.287 -0.227 0.000 0.889 6 K CB 0.806 33.156 32.500 -0.249 0.000 1.514 6 K HN 0.675 nan 8.250 nan 0.000 0.424 7 G N 0.456 109.044 108.800 -0.354 0.000 2.569 7 G HA2 0.350 4.309 3.960 -0.003 0.000 0.249 7 G HA3 0.350 4.309 3.960 -0.003 0.000 0.249 7 G C -0.802 173.699 174.900 -0.665 0.000 1.216 7 G CA -0.262 44.637 45.100 -0.334 0.000 0.845 7 G HN 0.543 nan 8.290 nan 0.000 0.568 8 H N 0.279 119.280 119.070 -0.115 0.000 2.771 8 H HA 0.196 4.750 4.556 -0.003 0.000 0.361 8 H C -0.349 174.833 175.328 -0.243 0.000 1.108 8 H CA -0.841 55.082 56.048 -0.209 0.000 1.201 8 H CB 1.968 31.529 29.762 -0.335 0.000 1.681 8 H HN 0.499 nan 8.280 nan 0.000 0.534 9 N N 3.002 121.630 118.700 -0.119 0.000 2.458 9 N HA -0.004 4.734 4.740 -0.003 0.000 0.258 9 N C -1.739 173.642 175.510 -0.215 0.000 1.219 9 N CA -1.382 51.614 53.050 -0.091 0.000 0.902 9 N CB 1.140 39.609 38.487 -0.031 0.000 1.076 9 N HN 0.259 nan 8.380 nan 0.000 0.455 10 P HA -0.134 nan 4.420 nan 0.000 0.217 10 P C 0.943 178.271 177.300 0.047 0.000 1.148 10 P CA 1.746 64.855 63.100 0.015 0.000 0.828 10 P CB -0.058 31.769 31.700 0.212 0.000 0.783 11 T N -3.552 111.063 114.554 0.102 0.000 3.051 11 T HA -0.094 4.254 4.350 -0.003 0.000 0.269 11 T C 1.480 176.177 174.700 -0.006 0.000 1.127 11 T CA 0.919 63.069 62.100 0.083 0.000 1.107 11 T CB -0.759 68.146 68.868 0.061 0.000 0.898 11 T HN 0.264 nan 8.240 nan 0.000 0.517 12 E N 0.160 120.275 120.200 -0.141 0.000 2.285 12 E HA 0.100 4.449 4.350 -0.003 0.000 0.194 12 E C 1.405 177.935 176.600 -0.115 0.000 0.997 12 E CA 0.465 56.771 56.400 -0.158 0.000 0.845 12 E CB -0.307 29.268 29.700 -0.207 0.000 0.782 12 E HN 0.630 nan 8.360 nan 0.000 0.491 13 F N 0.856 120.857 119.950 0.085 0.000 2.161 13 F HA -0.124 4.401 4.527 -0.003 0.000 0.300 13 F C -0.637 175.260 175.800 0.162 0.000 1.089 13 F CA 0.548 58.629 58.000 0.135 0.000 1.282 13 F CB -1.109 38.000 39.000 0.181 0.000 1.010 13 F HN 0.098 nan 8.300 nan 0.000 0.485 14 P HA -0.154 nan 4.420 nan 0.000 0.216 14 P C 1.648 179.040 177.300 0.153 0.000 1.153 14 P CA 2.391 65.609 63.100 0.197 0.000 0.848 14 P CB -0.361 31.417 31.700 0.130 0.000 0.787 15 T N -2.266 112.346 114.554 0.096 0.000 2.746 15 T HA -0.132 4.216 4.350 -0.003 0.000 0.267 15 T C 1.839 176.571 174.700 0.053 0.000 1.039 15 T CA 1.132 63.269 62.100 0.062 0.000 1.142 15 T CB -1.433 67.452 68.868 0.028 0.000 0.866 15 T HN 0.016 nan 8.240 nan 0.000 0.444 16 I N -0.192 120.384 120.570 0.010 0.000 2.226 16 I HA -0.120 4.048 4.170 -0.003 0.000 0.245 16 I C 1.555 177.579 176.117 -0.153 0.000 1.100 16 I CA 1.489 62.716 61.300 -0.121 0.000 1.374 16 I CB -0.304 37.524 38.000 -0.287 0.000 1.057 16 I HN 0.244 nan 8.210 nan 0.000 0.413 17 Y N -0.151 120.292 120.300 0.238 0.000 2.625 17 Y HA 0.132 4.680 4.550 -0.003 0.000 0.285 17 Y C 0.277 176.273 175.900 0.160 0.000 1.168 17 Y CA -0.423 57.819 58.100 0.237 0.000 1.250 17 Y CB 0.043 38.687 38.460 0.306 0.000 1.130 17 Y HN 0.093 nan 8.280 nan 0.000 0.526 18 D N 0.506 121.026 120.400 0.201 0.000 2.746 18 D HA -0.217 4.421 4.640 -0.003 0.000 0.236 18 D C 0.623 176.996 176.300 0.122 0.000 1.129 18 D CA 0.777 54.856 54.000 0.132 0.000 0.691 18 D CB -0.825 40.035 40.800 0.100 0.000 1.077 18 D HN 0.453 nan 8.370 nan 0.000 0.432 19 A N -0.817 122.083 122.820 0.133 0.000 2.431 19 A HA 0.324 4.643 4.320 -0.003 0.000 0.239 19 A C 2.115 179.742 177.584 0.071 0.000 1.230 19 A CA 0.684 52.783 52.037 0.104 0.000 0.928 19 A CB 0.331 19.404 19.000 0.123 0.000 1.006 19 A HN 0.226 nan 8.150 nan 0.000 0.520 20 S N 0.974 116.715 115.700 0.067 0.000 2.399 20 S HA -0.148 4.320 4.470 -0.003 0.000 0.231 20 S C 2.102 176.721 174.600 0.032 0.000 1.022 20 S CA 1.755 59.984 58.200 0.048 0.000 0.983 20 S CB -0.222 63.004 63.200 0.043 0.000 0.803 20 S HN 0.880 nan 8.310 nan 0.000 0.480 21 S N 0.934 116.652 115.700 0.030 0.000 2.562 21 S HA 0.469 4.937 4.470 -0.003 0.000 0.221 21 S C 0.621 175.226 174.600 0.009 0.000 0.975 21 S CA 0.010 58.220 58.200 0.017 0.000 0.918 21 S CB -0.148 63.062 63.200 0.017 0.000 0.772 21 S HN 0.443 nan 8.310 nan 0.000 0.531 22 A N 2.522 125.348 122.820 0.011 0.000 2.286 22 A HA 0.703 5.021 4.320 -0.003 0.000 0.286 22 A C -2.415 175.163 177.584 -0.010 0.000 1.097 22 A CA -1.804 50.230 52.037 -0.004 0.000 0.821 22 A CB -0.326 18.672 19.000 -0.003 0.000 1.076 22 A HN 0.297 nan 8.150 nan 0.000 0.490 23 P HA 0.166 nan 4.420 nan 0.000 0.269 23 P C 0.526 177.809 177.300 -0.028 0.000 1.217 23 P CA 0.060 63.143 63.100 -0.029 0.000 0.783 23 P CB 0.241 31.915 31.700 -0.045 0.000 0.898 24 T N -2.136 112.405 114.554 -0.022 0.000 2.726 24 T HA 0.328 4.677 4.350 -0.003 0.000 0.294 24 T C 0.941 175.616 174.700 -0.041 0.000 1.013 24 T CA -0.187 61.901 62.100 -0.019 0.000 0.996 24 T CB 0.122 68.986 68.868 -0.007 0.000 1.016 24 T HN 0.338 nan 8.240 nan 0.000 0.529 25 A N -0.071 122.724 122.820 -0.042 0.000 2.412 25 A HA 0.589 4.908 4.320 -0.003 0.000 0.253 25 A C 2.144 179.697 177.584 -0.052 0.000 1.334 25 A CA 0.307 52.305 52.037 -0.064 0.000 0.929 25 A CB -1.415 17.542 19.000 -0.072 0.000 0.983 25 A HN 1.141 nan 8.150 nan 0.000 0.508 26 A N 0.387 123.184 122.820 -0.038 0.000 2.070 26 A HA -0.132 4.186 4.320 -0.003 0.000 0.220 26 A C 1.493 179.056 177.584 -0.036 0.000 1.159 26 A CA 1.443 53.462 52.037 -0.029 0.000 0.656 26 A CB -0.251 18.736 19.000 -0.022 0.000 0.800 26 A HN 0.496 nan 8.150 nan 0.000 0.453 27 N N -0.392 118.279 118.700 -0.049 0.000 2.235 27 N HA 0.086 4.824 4.740 -0.003 0.000 0.209 27 N C -0.766 174.706 175.510 -0.063 0.000 1.122 27 N CA 0.356 53.376 53.050 -0.051 0.000 0.845 27 N CB 0.626 39.081 38.487 -0.054 0.000 1.004 27 N HN 0.252 nan 8.380 nan 0.000 0.499 28 T N 0.022 114.534 114.554 -0.071 0.000 2.848 28 T HA 0.306 4.654 4.350 -0.003 0.000 0.285 28 T C -0.055 174.605 174.700 -0.066 0.000 0.995 28 T CA -0.373 61.678 62.100 -0.082 0.000 0.970 28 T CB 2.300 71.094 68.868 -0.123 0.000 0.976 28 T HN -0.186 nan 8.240 nan 0.000 0.441 29 T N 2.967 117.489 114.554 -0.054 0.000 2.817 29 T HA 0.521 4.869 4.350 -0.003 0.000 0.293 29 T C -0.104 174.565 174.700 -0.051 0.000 0.964 29 T CA -0.362 61.712 62.100 -0.044 0.000 1.085 29 T CB 0.634 69.489 68.868 -0.023 0.000 0.921 29 T HN 0.315 nan 8.240 nan 0.000 0.502 30 V N 2.525 122.401 119.914 -0.063 0.000 2.604 30 V HA 0.773 4.891 4.120 -0.003 0.000 0.305 30 V C 0.630 176.675 176.094 -0.081 0.000 1.043 30 V CA -0.827 61.427 62.300 -0.076 0.000 0.888 30 V CB 2.057 33.824 31.823 -0.093 0.000 0.995 30 V HN 1.005 nan 8.190 nan 0.000 0.429 31 G N 3.418 112.194 108.800 -0.041 0.000 2.441 31 G HA2 0.806 4.764 3.960 -0.003 0.000 0.334 31 G HA3 0.806 4.764 3.960 -0.003 0.000 0.334 31 G C -1.112 173.769 174.900 -0.031 0.000 1.161 31 G CA -0.593 44.526 45.100 0.031 0.000 0.935 31 G HN 0.595 nan 8.290 nan 0.000 0.488 32 I N 1.610 122.156 120.570 -0.041 0.000 2.478 32 I HA 0.244 4.412 4.170 -0.003 0.000 0.287 32 I C -0.620 175.563 176.117 0.110 0.000 1.042 32 I CA -0.822 60.470 61.300 -0.013 0.000 1.067 32 I CB 2.174 40.074 38.000 -0.168 0.000 1.233 32 I HN 0.121 nan 8.210 nan 0.000 0.431 33 I N 5.326 125.998 120.570 0.171 0.000 2.416 33 I HA 0.240 4.409 4.170 -0.003 0.000 0.288 33 I C 0.693 176.747 176.117 -0.104 0.000 1.051 33 I CA 0.198 61.574 61.300 0.127 0.000 1.375 33 I CB 0.916 39.061 38.000 0.241 0.000 1.407 33 I HN 0.626 nan 8.210 nan 0.000 0.516 34 T N 4.610 118.971 114.554 -0.321 0.000 2.930 34 T HA 0.654 5.002 4.350 -0.003 0.000 0.290 34 T C -0.344 174.020 174.700 -0.561 0.000 1.052 34 T CA -0.835 60.664 62.100 -1.003 0.000 1.017 34 T CB 2.335 70.383 68.868 -1.366 0.000 1.137 34 T HN 0.181 nan 8.240 nan 0.000 0.511 35 I N 2.398 122.674 120.570 -0.489 0.000 2.306 35 I HA 0.559 4.727 4.170 -0.003 0.000 0.288 35 I C 1.413 177.576 176.117 0.077 0.000 1.036 35 I CA 0.523 61.825 61.300 0.003 0.000 1.221 35 I CB -0.267 37.879 38.000 0.244 0.000 1.385 35 I HN 1.306 nan 8.210 nan 0.000 0.472 36 G N 5.268 114.089 108.800 0.034 0.000 2.642 36 G HA2 -0.098 3.860 3.960 -0.003 0.000 0.231 36 G HA3 -0.098 3.860 3.960 -0.003 0.000 0.231 36 G C 0.171 175.111 174.900 0.066 0.000 1.338 36 G CA -0.383 44.772 45.100 0.091 0.000 0.883 36 G HN 0.935 nan 8.290 nan 0.000 0.570 37 G N -1.849 107.020 108.800 0.116 0.000 2.580 37 G HA2 0.651 4.609 3.960 -0.003 0.000 0.278 37 G HA3 0.651 4.609 3.960 -0.003 0.000 0.278 37 G C 0.963 175.886 174.900 0.038 0.000 1.212 37 G CA 0.974 46.113 45.100 0.065 0.000 0.939 37 G HN 2.142 nan 8.290 nan 0.000 0.513 38 V N -2.694 117.181 119.914 -0.064 0.000 3.017 38 V HA 0.282 4.400 4.120 -0.003 0.000 0.354 38 V C 1.345 177.342 176.094 -0.162 0.000 1.389 38 V CA 0.461 62.678 62.300 -0.138 0.000 1.163 38 V CB 0.029 31.555 31.823 -0.496 0.000 1.178 38 V HN 0.465 nan 8.190 nan 0.000 0.547 39 S N 1.037 116.686 115.700 -0.084 0.000 2.356 39 S HA -0.227 4.241 4.470 -0.003 0.000 0.223 39 S C 1.770 176.301 174.600 -0.116 0.000 1.032 39 S CA 2.458 60.604 58.200 -0.090 0.000 1.005 39 S CB -0.165 63.012 63.200 -0.038 0.000 0.867 39 S HN 0.726 nan 8.310 nan 0.000 0.449 40 Q N 1.203 120.918 119.800 -0.140 0.000 2.119 40 Q HA -0.040 4.298 4.340 -0.003 0.000 0.201 40 Q C 2.022 177.884 176.000 -0.230 0.000 0.972 40 Q CA 1.777 57.416 55.803 -0.273 0.000 0.847 40 Q CB -0.918 27.443 28.738 -0.627 0.000 0.903 40 Q HN 0.422 nan 8.270 nan 0.000 0.433 41 T N 0.797 115.259 114.554 -0.153 0.000 2.720 41 T HA -0.121 4.228 4.350 -0.003 0.000 0.268 41 T C 1.568 176.204 174.700 -0.106 0.000 1.037 41 T CA 1.407 63.455 62.100 -0.086 0.000 1.144 41 T CB -0.227 68.641 68.868 -0.000 0.000 0.864 41 T HN 0.254 nan 8.240 nan 0.000 0.444 42 L N 0.716 121.839 121.223 -0.166 0.000 2.141 42 L HA -0.096 4.242 4.340 -0.003 0.000 0.209 42 L C 2.965 179.800 176.870 -0.058 0.000 1.094 42 L CA 0.921 55.690 54.840 -0.119 0.000 0.763 42 L CB -0.481 41.488 42.059 -0.150 0.000 0.908 42 L HN 0.210 nan 8.230 nan 0.000 0.437 43 Q N -0.115 119.639 119.800 -0.078 0.000 2.079 43 Q HA -0.171 4.167 4.340 -0.003 0.000 0.200 43 Q C 1.758 177.730 176.000 -0.048 0.000 0.974 43 Q CA 1.283 57.048 55.803 -0.063 0.000 0.840 43 Q CB -0.298 28.391 28.738 -0.082 0.000 0.898 43 Q HN 0.510 nan 8.270 nan 0.000 0.430 44 D N 0.711 121.083 120.400 -0.045 0.000 2.178 44 D HA -0.123 4.515 4.640 -0.003 0.000 0.201 44 D C 1.989 178.339 176.300 0.084 0.000 0.980 44 D CA 0.475 54.485 54.000 0.016 0.000 0.842 44 D CB -0.105 40.712 40.800 0.029 0.000 0.948 44 D HN 0.095 nan 8.370 nan 0.000 0.472 45 L N 0.818 122.095 121.223 0.091 0.000 2.093 45 L HA -0.167 4.172 4.340 -0.003 0.000 0.208 45 L C 2.272 179.248 176.870 0.177 0.000 1.085 45 L CA 1.631 56.579 54.840 0.181 0.000 0.755 45 L CB -0.586 41.574 42.059 0.168 0.000 0.904 45 L HN -0.120 nan 8.230 nan 0.000 0.435 46 Q N -0.555 119.285 119.800 0.068 0.000 2.084 46 Q HA -0.284 4.054 4.340 -0.003 0.000 0.202 46 Q C 2.314 178.291 176.000 -0.037 0.000 0.978 46 Q CA 2.215 58.029 55.803 0.019 0.000 0.844 46 Q CB -0.358 28.373 28.738 -0.012 0.000 0.898 46 Q HN 0.681 nan 8.270 nan 0.000 0.426 47 Q N -1.027 118.718 119.800 -0.092 0.000 2.061 47 Q HA -0.215 4.123 4.340 -0.003 0.000 0.204 47 Q C 1.874 177.689 176.000 -0.308 0.000 0.984 47 Q CA 1.731 57.369 55.803 -0.275 0.000 0.846 47 Q CB -0.365 28.122 28.738 -0.418 0.000 0.902 47 Q HN 0.532 nan 8.270 nan 0.000 0.421 48 F N 1.332 121.152 119.950 -0.216 0.000 2.046 48 F HA -0.235 4.291 4.527 -0.003 0.000 0.297 48 F C 2.429 178.244 175.800 0.025 0.000 1.123 48 F CA 2.426 60.443 58.000 0.028 0.000 1.199 48 F CB -0.958 38.151 39.000 0.181 0.000 0.972 48 F HN 0.241 nan 8.300 nan 0.000 0.474 49 T N -2.367 112.098 114.554 -0.149 0.000 2.777 49 T HA -0.140 4.208 4.350 -0.003 0.000 0.266 49 T C 2.147 176.711 174.700 -0.225 0.000 1.040 49 T CA 1.515 63.451 62.100 -0.274 0.000 1.141 49 T CB -1.001 67.846 68.868 -0.034 0.000 0.868 49 T HN 0.288 nan 8.240 nan 0.000 0.444 50 S N 2.022 117.632 115.700 -0.149 0.000 2.368 50 S HA 0.118 4.586 4.470 -0.003 0.000 0.225 50 S C 2.658 177.174 174.600 -0.140 0.000 1.030 50 S CA 0.964 59.089 58.200 -0.125 0.000 0.999 50 S CB -0.870 62.269 63.200 -0.103 0.000 0.844 50 S HN 0.764 nan 8.310 nan 0.000 0.459 51 A N 2.402 125.120 122.820 -0.170 0.000 1.933 51 A HA -0.084 4.234 4.320 -0.003 0.000 0.218 51 A C 1.726 179.246 177.584 -0.106 0.000 1.175 51 A CA 1.252 53.221 52.037 -0.113 0.000 0.628 51 A CB -0.464 18.496 19.000 -0.068 0.000 0.814 51 A HN 0.481 nan 8.150 nan 0.000 0.444 52 N N -0.643 117.935 118.700 -0.204 0.000 2.383 52 N HA 0.106 4.844 4.740 -0.003 0.000 0.192 52 N C 0.993 176.409 175.510 -0.158 0.000 1.141 52 N CA 0.836 53.762 53.050 -0.207 0.000 0.851 52 N CB 0.256 38.508 38.487 -0.393 0.000 0.976 52 N HN 0.618 nan 8.380 nan 0.000 0.465 53 G N 1.224 109.945 108.800 -0.132 0.000 2.179 53 G HA2 -0.271 3.687 3.960 -0.003 0.000 0.257 53 G HA3 -0.271 3.687 3.960 -0.003 0.000 0.257 53 G C -0.031 174.816 174.900 -0.088 0.000 1.010 53 G CA 0.140 45.185 45.100 -0.091 0.000 0.736 53 G HN 0.252 nan 8.290 nan 0.000 0.513 54 L N 0.058 121.211 121.223 -0.117 0.000 2.360 54 L HA 0.732 5.070 4.340 -0.003 0.000 0.271 54 L C 1.259 178.096 176.870 -0.056 0.000 1.057 54 L CA -0.640 54.148 54.840 -0.087 0.000 0.803 54 L CB 1.313 43.304 42.059 -0.114 0.000 1.207 54 L HN 0.300 nan 8.230 nan 0.000 0.445 55 A N 1.868 124.669 122.820 -0.031 0.000 2.520 55 A HA 0.187 4.505 4.320 -0.003 0.000 0.235 55 A C 0.453 178.035 177.584 -0.005 0.000 1.065 55 A CA -0.075 51.952 52.037 -0.016 0.000 0.764 55 A CB -0.009 18.986 19.000 -0.008 0.000 1.002 55 A HN 0.703 nan 8.150 nan 0.000 0.502 56 S N -0.096 115.604 115.700 0.000 0.000 2.572 56 S HA 0.292 4.760 4.470 -0.003 0.000 0.279 56 S C 0.208 174.828 174.600 0.033 0.000 1.341 56 S CA -0.453 57.758 58.200 0.018 0.000 1.043 56 S CB 0.650 63.857 63.200 0.012 0.000 0.887 56 S HN 0.558 nan 8.310 nan 0.000 0.516 57 V N 4.101 124.051 119.914 0.059 0.000 2.465 57 V HA 0.193 4.311 4.120 -0.003 0.000 0.279 57 V C 0.511 176.639 176.094 0.057 0.000 1.045 57 V CA -0.862 61.478 62.300 0.067 0.000 0.938 57 V CB 1.199 33.086 31.823 0.106 0.000 0.986 57 V HN 0.783 nan 8.190 nan 0.000 0.467 58 N N 3.968 122.691 118.700 0.038 0.000 2.452 58 N HA 0.155 4.893 4.740 -0.003 0.000 0.266 58 N C -0.138 175.398 175.510 0.044 0.000 1.175 58 N CA 0.090 53.158 53.050 0.030 0.000 0.945 58 N CB 0.949 39.444 38.487 0.012 0.000 1.063 58 N HN 0.909 nan 8.380 nan 0.000 0.472 59 T N 0.665 115.257 114.554 0.063 0.000 2.924 59 T HA 0.599 4.947 4.350 -0.003 0.000 0.291 59 T C -0.454 174.285 174.700 0.065 0.000 1.045 59 T CA -0.881 61.284 62.100 0.109 0.000 1.015 59 T CB 1.761 70.756 68.868 0.212 0.000 1.103 59 T HN 0.482 nan 8.240 nan 0.000 0.496 60 Q N 0.566 120.409 119.800 0.072 0.000 2.379 60 Q HA 0.601 4.939 4.340 -0.003 0.000 0.278 60 Q C -1.054 174.967 176.000 0.035 0.000 1.068 60 Q CA -1.081 54.728 55.803 0.010 0.000 0.816 60 Q CB 2.627 31.333 28.738 -0.052 0.000 1.387 60 Q HN 0.954 nan 8.270 nan 0.000 0.413 61 T N -1.093 113.446 114.554 -0.025 0.000 2.829 61 T HA 0.798 5.147 4.350 -0.003 0.000 0.280 61 T C -0.505 174.116 174.700 -0.132 0.000 0.999 61 T CA -0.594 61.473 62.100 -0.055 0.000 0.983 61 T CB 0.619 69.434 68.868 -0.087 0.000 0.968 61 T HN 0.383 nan 8.240 nan 0.000 0.446 62 I N 2.458 122.924 120.570 -0.172 0.000 2.439 62 I HA 0.271 4.440 4.170 -0.003 0.000 0.285 62 I C 0.125 176.132 176.117 -0.185 0.000 1.021 62 I CA -0.618 60.575 61.300 -0.178 0.000 1.091 62 I CB 2.129 40.001 38.000 -0.214 0.000 1.242 62 I HN 0.628 nan 8.210 nan 0.000 0.439 63 Q N 4.004 123.618 119.800 -0.309 0.000 2.307 63 Q HA 0.140 4.478 4.340 -0.003 0.000 0.261 63 Q C 0.966 176.853 176.000 -0.189 0.000 1.051 63 Q CA -0.043 55.412 55.803 -0.580 0.000 0.911 63 Q CB 0.767 28.981 28.738 -0.873 0.000 1.227 63 Q HN 0.816 nan 8.270 nan 0.000 0.418 64 T N -1.166 113.400 114.554 0.020 0.000 3.081 64 T HA 0.198 4.546 4.350 -0.003 0.000 0.250 64 T C 0.811 175.598 174.700 0.145 0.000 1.100 64 T CA 0.292 62.465 62.100 0.122 0.000 1.038 64 T CB 0.439 69.408 68.868 0.169 0.000 0.962 64 T HN 0.512 nan 8.240 nan 0.000 0.516 65 G N 0.897 109.839 108.800 0.235 0.000 3.211 65 G HA2 0.494 4.452 3.960 -0.003 0.000 0.167 65 G HA3 0.494 4.452 3.960 -0.003 0.000 0.167 65 G C -0.592 174.432 174.900 0.206 0.000 1.212 65 G CA -0.490 44.731 45.100 0.202 0.000 0.928 65 G HN 0.263 nan 8.290 nan 0.000 0.607 66 S N -0.380 115.422 115.700 0.170 0.000 2.573 66 S HA 0.080 4.548 4.470 -0.003 0.000 0.297 66 S C 2.038 176.762 174.600 0.206 0.000 1.280 66 S CA 0.685 58.967 58.200 0.136 0.000 1.061 66 S CB 0.605 63.852 63.200 0.079 0.000 0.812 66 S HN 1.224 nan 8.310 nan 0.000 0.500 67 S N 4.059 119.837 115.700 0.130 0.000 2.442 67 S HA -0.112 4.356 4.470 -0.003 0.000 0.236 67 S C 1.148 175.836 174.600 0.146 0.000 1.007 67 S CA 1.076 59.346 58.200 0.116 0.000 0.965 67 S CB -0.412 62.818 63.200 0.050 0.000 0.773 67 S HN 0.825 nan 8.310 nan 0.000 0.504 68 N N 2.065 120.837 118.700 0.120 0.000 2.398 68 N HA 0.175 4.913 4.740 -0.003 0.000 0.188 68 N C 0.920 176.473 175.510 0.071 0.000 1.122 68 N CA 0.614 53.714 53.050 0.084 0.000 0.866 68 N CB -0.269 38.250 38.487 0.054 0.000 0.970 68 N HN 0.570 nan 8.380 nan 0.000 0.462 69 G N 0.482 109.349 108.800 0.112 0.000 2.684 69 G HA2 0.001 3.959 3.960 -0.003 0.000 0.255 69 G HA3 0.001 3.959 3.960 -0.003 0.000 0.255 69 G C -0.498 174.226 174.900 -0.293 0.000 1.219 69 G CA -0.152 44.862 45.100 -0.143 0.000 0.901 69 G HN 0.018 nan 8.290 nan 0.000 0.548 70 D N -0.551 119.549 120.400 -0.500 0.000 2.428 70 D HA 0.251 4.889 4.640 -0.003 0.000 0.221 70 D C -0.539 175.439 176.300 -0.537 0.000 1.123 70 D CA -0.499 53.296 54.000 -0.341 0.000 0.869 70 D CB 0.316 41.005 40.800 -0.184 0.000 1.032 70 D HN 0.301 nan 8.370 nan 0.000 0.506 71 Y N 1.355 121.661 120.300 0.011 0.000 2.720 71 Y HA 0.149 4.698 4.550 -0.001 0.000 0.277 71 Y C 1.263 177.172 175.900 0.016 0.000 1.144 71 Y CA -0.731 57.372 58.100 0.006 0.000 1.221 71 Y CB -0.053 38.403 38.460 -0.006 0.000 1.163 71 Y HN 0.227 nan 8.280 nan 0.000 0.537 72 S N -0.975 114.782 115.700 0.095 0.000 2.576 72 S HA 0.045 4.513 4.470 -0.003 0.000 0.272 72 S C -0.173 174.492 174.600 0.108 0.000 1.352 72 S CA -0.870 57.383 58.200 0.089 0.000 1.021 72 S CB 0.804 64.040 63.200 0.061 0.000 0.887 72 S HN 0.157 nan 8.310 nan 0.000 0.542 73 D N 1.355 121.825 120.400 0.116 0.000 2.425 73 D HA 0.156 4.794 4.640 -0.003 0.000 0.247 73 D C -0.318 176.084 176.300 0.170 0.000 1.147 73 D CA 0.241 54.336 54.000 0.159 0.000 0.879 73 D CB 0.402 41.292 40.800 0.151 0.000 1.179 73 D HN 0.580 nan 8.370 nan 0.000 0.456 74 D N 2.049 122.583 120.400 0.224 0.000 2.339 74 D HA -0.044 4.595 4.640 -0.003 0.000 0.241 74 D C 0.848 177.259 176.300 0.186 0.000 1.183 74 D CA -0.111 54.004 54.000 0.193 0.000 0.859 74 D CB 0.971 41.912 40.800 0.236 0.000 1.067 74 D HN 0.381 nan 8.370 nan 0.000 0.484 75 Q N 3.316 123.206 119.800 0.150 0.000 2.050 75 Q HA -0.225 4.113 4.340 -0.003 0.000 0.202 75 Q C 1.447 177.535 176.000 0.147 0.000 0.980 75 Q CA 1.425 57.341 55.803 0.188 0.000 0.840 75 Q CB 0.244 29.004 28.738 0.037 0.000 0.898 75 Q HN 0.626 nan 8.270 nan 0.000 0.424 76 Q N -0.669 119.158 119.800 0.045 0.000 2.124 76 Q HA -0.110 4.228 4.340 -0.003 0.000 0.202 76 Q C 2.024 177.969 176.000 -0.093 0.000 0.977 76 Q CA 1.110 56.909 55.803 -0.007 0.000 0.850 76 Q CB -0.236 28.495 28.738 -0.012 0.000 0.901 76 Q HN 0.556 nan 8.270 nan 0.000 0.429 77 G N 0.814 109.544 108.800 -0.118 0.000 2.432 77 G HA2 -0.258 3.701 3.960 -0.003 0.000 0.219 77 G HA3 -0.258 3.701 3.960 -0.003 0.000 0.219 77 G C 1.348 175.747 174.900 -0.834 0.000 1.135 77 G CA 0.384 45.209 45.100 -0.459 0.000 0.767 77 G HN 0.180 nan 8.290 nan 0.000 0.550 78 Q N 0.613 120.273 119.800 -0.234 0.000 2.152 78 Q HA -0.101 4.237 4.340 -0.003 0.000 0.206 78 Q C 2.726 178.609 176.000 -0.195 0.000 0.985 78 Q CA 1.514 57.239 55.803 -0.131 0.000 0.863 78 Q CB -1.110 27.634 28.738 0.011 0.000 0.904 78 Q HN 0.461 nan 8.270 nan 0.000 0.422 79 G N 1.015 109.726 108.800 -0.149 0.000 2.432 79 G HA2 -0.225 3.734 3.960 -0.003 0.000 0.219 79 G HA3 -0.225 3.734 3.960 -0.003 0.000 0.219 79 G C 1.361 176.152 174.900 -0.182 0.000 1.135 79 G CA 0.437 45.476 45.100 -0.102 0.000 0.767 79 G HN 0.245 nan 8.290 nan 0.000 0.550 80 E N 0.251 120.199 120.200 -0.419 0.000 2.158 80 E HA -0.058 4.291 4.350 -0.003 0.000 0.191 80 E C 2.221 178.710 176.600 -0.185 0.000 0.982 80 E CA 0.500 56.661 56.400 -0.399 0.000 0.823 80 E CB -0.237 29.101 29.700 -0.604 0.000 0.766 80 E HN 0.847 nan 8.360 nan 0.000 0.468 81 W N 1.432 122.802 121.300 0.116 0.000 2.467 81 W HA -0.042 4.615 4.660 -0.004 0.000 0.275 81 W C 1.703 178.304 176.519 0.136 0.000 1.239 81 W CA -0.276 57.162 57.345 0.155 0.000 1.266 81 W CB -0.044 29.515 29.460 0.165 0.000 1.112 81 W HN -0.069 nan 8.180 nan 0.000 0.576 82 D N 0.950 121.454 120.400 0.173 0.000 2.084 82 D HA -0.166 4.472 4.640 -0.003 0.000 0.196 82 D C 2.122 178.453 176.300 0.052 0.000 0.985 82 D CA 1.217 55.275 54.000 0.097 0.000 0.826 82 D CB -0.801 40.025 40.800 0.042 0.000 0.978 82 D HN 0.053 nan 8.370 nan 0.000 0.456 83 L N 1.381 122.622 121.223 0.031 0.000 2.013 83 L HA -0.205 4.133 4.340 -0.003 0.000 0.212 83 L C 1.372 178.266 176.870 0.040 0.000 1.073 83 L CA 1.940 56.789 54.840 0.015 0.000 0.753 83 L CB -0.556 41.506 42.059 0.005 0.000 0.890 83 L HN -0.130 nan 8.230 nan 0.000 0.432 84 D N -0.684 119.786 120.400 0.117 0.000 2.084 84 D HA -0.162 4.476 4.640 -0.003 0.000 0.194 84 D C 2.392 178.736 176.300 0.074 0.000 0.990 84 D CA 1.857 55.934 54.000 0.129 0.000 0.826 84 D CB -0.536 40.412 40.800 0.247 0.000 0.971 84 D HN 0.583 nan 8.370 nan 0.000 0.453 85 S N 0.431 116.206 115.700 0.124 0.000 2.368 85 S HA -0.178 4.290 4.470 -0.003 0.000 0.224 85 S C 1.976 176.536 174.600 -0.067 0.000 1.029 85 S CA 0.861 59.109 58.200 0.080 0.000 0.988 85 S CB -0.553 62.811 63.200 0.274 0.000 0.838 85 S HN 0.252 nan 8.310 nan 0.000 0.462 86 Q N 1.120 120.798 119.800 -0.204 0.000 2.119 86 Q HA 0.026 4.365 4.340 -0.003 0.000 0.201 86 Q C 2.448 178.206 176.000 -0.403 0.000 0.972 86 Q CA 1.554 56.955 55.803 -0.672 0.000 0.847 86 Q CB -0.277 27.983 28.738 -0.797 0.000 0.903 86 Q HN 0.599 nan 8.270 nan 0.000 0.433 87 S N 0.684 116.304 115.700 -0.133 0.000 2.383 87 S HA -0.074 4.394 4.470 -0.003 0.000 0.227 87 S C 1.929 176.539 174.600 0.017 0.000 1.026 87 S CA 0.752 58.964 58.200 0.019 0.000 0.981 87 S CB -0.120 63.093 63.200 0.023 0.000 0.818 87 S HN 0.263 nan 8.310 nan 0.000 0.472 88 I N 1.140 121.696 120.570 -0.023 0.000 2.127 88 I HA -0.167 4.001 4.170 -0.003 0.000 0.241 88 I C 2.198 178.328 176.117 0.021 0.000 1.075 88 I CA 1.055 62.341 61.300 -0.023 0.000 1.334 88 I CB -0.432 37.544 38.000 -0.040 0.000 1.040 88 I HN 0.142 nan 8.210 nan 0.000 0.405 89 V N 0.847 120.787 119.914 0.043 0.000 2.358 89 V HA -0.199 3.919 4.120 -0.003 0.000 0.246 89 V C 2.548 178.774 176.094 0.220 0.000 1.047 89 V CA 2.117 64.502 62.300 0.142 0.000 1.035 89 V CB -1.411 30.558 31.823 0.243 0.000 0.658 89 V HN 0.589 nan 8.190 nan 0.000 0.452 90 G N -0.393 108.571 108.800 0.274 0.000 2.446 90 G HA2 -0.247 3.711 3.960 -0.003 0.000 0.217 90 G HA3 -0.247 3.711 3.960 -0.003 0.000 0.217 90 G C 1.835 176.873 174.900 0.230 0.000 1.168 90 G CA 1.222 46.515 45.100 0.322 0.000 0.771 90 G HN 0.518 nan 8.290 nan 0.000 0.551 91 S N 1.072 116.898 115.700 0.210 0.000 2.399 91 S HA 0.028 4.496 4.470 -0.003 0.000 0.231 91 S C 2.554 177.206 174.600 0.087 0.000 1.022 91 S CA 0.963 59.262 58.200 0.166 0.000 0.983 91 S CB -0.258 62.975 63.200 0.057 0.000 0.803 91 S HN 0.578 nan 8.310 nan 0.000 0.480 92 A N 0.473 123.329 122.820 0.059 0.000 2.239 92 A HA 0.411 4.729 4.320 -0.003 0.000 0.209 92 A C 1.671 179.280 177.584 0.041 0.000 1.171 92 A CA 0.917 52.969 52.037 0.025 0.000 0.768 92 A CB -0.921 18.085 19.000 0.009 0.000 0.790 92 A HN 0.925 nan 8.150 nan 0.000 0.478 93 G N -2.865 105.980 108.800 0.074 0.000 2.132 93 G HA2 0.173 4.131 3.960 -0.003 0.000 0.234 93 G HA3 0.173 4.131 3.960 -0.003 0.000 0.234 93 G C 1.387 176.323 174.900 0.060 0.000 0.989 93 G CA 0.686 45.824 45.100 0.063 0.000 0.676 93 G HN 2.098 nan 8.290 nan 0.000 0.522 94 G N -2.040 106.814 108.800 0.090 0.000 2.176 94 G HA2 0.386 4.344 3.960 -0.003 0.000 0.232 94 G HA3 0.386 4.344 3.960 -0.003 0.000 0.232 94 G C 0.465 175.404 174.900 0.066 0.000 0.986 94 G CA 1.049 46.200 45.100 0.085 0.000 0.643 94 G HN 2.506 nan 8.290 nan 0.000 0.522 95 A N -1.097 121.754 122.820 0.052 0.000 2.517 95 A HA 0.962 5.280 4.320 -0.003 0.000 0.297 95 A C -0.370 177.223 177.584 0.016 0.000 1.050 95 A CA 0.070 52.125 52.037 0.030 0.000 0.694 95 A CB 1.909 20.915 19.000 0.011 0.000 1.277 95 A HN 1.938 nan 8.150 nan 0.000 0.400 96 V N 0.529 120.449 119.914 0.010 0.000 2.962 96 V HA 0.575 4.693 4.120 -0.003 0.000 0.313 96 V C 0.966 177.051 176.094 -0.015 0.000 1.099 96 V CA -0.333 61.959 62.300 -0.013 0.000 0.971 96 V CB 1.503 33.314 31.823 -0.020 0.000 1.028 96 V HN 1.079 nan 8.190 nan 0.000 0.430 97 Q N 1.166 120.949 119.800 -0.028 0.000 2.050 97 Q HA -0.045 4.293 4.340 -0.003 0.000 0.202 97 Q C 0.810 176.799 176.000 -0.018 0.000 0.980 97 Q CA 2.238 58.026 55.803 -0.024 0.000 0.840 97 Q CB 0.184 28.904 28.738 -0.031 0.000 0.898 97 Q HN 0.858 nan 8.270 nan 0.000 0.424 98 Q N -0.739 119.045 119.800 -0.026 0.000 2.426 98 Q HA 0.417 4.756 4.340 -0.003 0.000 0.278 98 Q C -2.283 173.684 176.000 -0.055 0.000 1.007 98 Q CA -0.608 55.178 55.803 -0.027 0.000 0.850 98 Q CB 1.454 30.175 28.738 -0.027 0.000 1.427 98 Q HN 0.220 nan 8.270 nan 0.000 0.391 99 L N 3.912 125.094 121.223 -0.068 0.000 2.298 99 L HA 0.543 4.881 4.340 -0.003 0.000 0.284 99 L C -1.669 175.060 176.870 -0.235 0.000 1.013 99 L CA -0.210 54.522 54.840 -0.179 0.000 0.824 99 L CB 1.407 43.362 42.059 -0.173 0.000 1.221 99 L HN 0.625 nan 8.230 nan 0.000 0.418 100 L N 5.533 126.570 121.223 -0.309 0.000 2.287 100 L HA 0.435 4.773 4.340 -0.003 0.000 0.287 100 L C -0.972 175.608 176.870 -0.484 0.000 1.022 100 L CA -0.380 54.253 54.840 -0.344 0.000 0.814 100 L CB 0.899 42.744 42.059 -0.358 0.000 1.217 100 L HN 0.440 nan 8.230 nan 0.000 0.420 101 F N 2.593 122.374 119.950 -0.282 0.000 2.350 101 F HA 0.299 4.824 4.527 -0.003 0.000 0.365 101 F C -0.122 175.493 175.800 -0.307 0.000 1.122 101 F CA -0.393 57.478 58.000 -0.215 0.000 1.139 101 F CB 0.352 39.257 39.000 -0.159 0.000 1.220 101 F HN 0.270 nan 8.300 nan 0.000 0.499 102 Y N 4.155 124.481 120.300 0.045 0.000 2.595 102 Y HA 0.335 4.883 4.550 -0.004 0.000 0.347 102 Y C 0.248 176.138 175.900 -0.017 0.000 1.025 102 Y CA -0.511 57.601 58.100 0.020 0.000 1.295 102 Y CB 0.342 38.826 38.460 0.041 0.000 1.147 102 Y HN 0.410 nan 8.280 nan 0.000 0.515 103 M N 3.491 123.140 119.600 0.082 0.000 2.120 103 M HA 0.440 4.918 4.480 -0.003 0.000 0.354 103 M C 0.182 176.580 176.300 0.164 0.000 1.287 103 M CA -0.510 54.825 55.300 0.060 0.000 1.103 103 M CB 0.923 33.565 32.600 0.069 0.000 1.623 103 M HN 0.625 nan 8.290 nan 0.000 0.471 104 A N 2.513 125.377 122.820 0.074 0.000 2.409 104 A HA 0.182 4.500 4.320 -0.003 0.000 0.262 104 A C -0.220 177.395 177.584 0.052 0.000 1.113 104 A CA -0.500 51.575 52.037 0.064 0.000 0.790 104 A CB 0.167 19.143 19.000 -0.040 0.000 1.046 104 A HN 0.773 nan 8.150 nan 0.000 0.496 105 D N 1.699 122.096 120.400 -0.006 0.000 2.458 105 D HA 0.069 4.707 4.640 -0.003 0.000 0.243 105 D C 0.874 177.040 176.300 -0.224 0.000 1.146 105 D CA 0.529 54.312 54.000 -0.362 0.000 0.877 105 D CB 0.732 41.370 40.800 -0.270 0.000 1.176 105 D HN 0.553 nan 8.370 nan 0.000 0.461 106 Q N 1.343 120.990 119.800 -0.254 0.000 2.425 106 Q HA 0.018 4.356 4.340 -0.003 0.000 0.204 106 Q C 1.046 176.980 176.000 -0.110 0.000 0.933 106 Q CA 0.380 56.106 55.803 -0.127 0.000 0.939 106 Q CB 0.331 29.019 28.738 -0.083 0.000 1.044 106 Q HN 0.512 nan 8.270 nan 0.000 0.513 107 S N -1.260 114.355 115.700 -0.142 0.000 2.593 107 S HA 0.489 4.957 4.470 -0.003 0.000 0.236 107 S C 0.529 175.084 174.600 -0.075 0.000 0.991 107 S CA -0.483 57.659 58.200 -0.096 0.000 0.963 107 S CB 0.627 63.769 63.200 -0.095 0.000 0.865 107 S HN 0.217 nan 8.310 nan 0.000 0.488 108 A N 2.235 125.010 122.820 -0.075 0.000 2.304 108 A HA 0.707 5.025 4.320 -0.003 0.000 0.271 108 A C 0.625 178.188 177.584 -0.035 0.000 1.091 108 A CA -0.361 51.648 52.037 -0.048 0.000 0.812 108 A CB 0.298 19.275 19.000 -0.039 0.000 1.056 108 A HN 0.708 nan 8.150 nan 0.000 0.489 109 S N 0.694 116.381 115.700 -0.022 0.000 2.576 109 S HA 0.525 4.993 4.470 -0.003 0.000 0.276 109 S C 1.051 175.641 174.600 -0.017 0.000 1.339 109 S CA -0.029 58.160 58.200 -0.018 0.000 1.039 109 S CB 0.382 63.575 63.200 -0.010 0.000 0.902 109 S HN 2.557 nan 8.310 nan 0.000 0.516 110 G N 2.764 111.551 108.800 -0.022 0.000 2.634 110 G HA2 -0.331 3.627 3.960 -0.003 0.000 0.309 110 G HA3 -0.331 3.627 3.960 -0.003 0.000 0.309 110 G C 0.304 175.183 174.900 -0.036 0.000 1.265 110 G CA 0.418 45.505 45.100 -0.022 0.000 0.998 110 G HN 0.804 nan 8.290 nan 0.000 0.551 111 N N 1.624 120.318 118.700 -0.009 0.000 2.276 111 N HA 0.087 4.825 4.740 -0.003 0.000 0.212 111 N C 2.139 177.674 175.510 0.040 0.000 1.127 111 N CA 1.263 54.315 53.050 0.002 0.000 0.834 111 N CB 0.164 38.694 38.487 0.072 0.000 1.014 111 N HN 0.828 nan 8.380 nan 0.000 0.491 112 T N -3.085 111.482 114.554 0.022 0.000 2.915 112 T HA -0.047 4.301 4.350 -0.003 0.000 0.269 112 T C 2.045 176.753 174.700 0.014 0.000 1.071 112 T CA 1.160 63.276 62.100 0.028 0.000 1.132 112 T CB -0.305 68.574 68.868 0.018 0.000 0.878 112 T HN 0.132 nan 8.240 nan 0.000 0.479 113 G N 1.633 110.428 108.800 -0.009 0.000 2.421 113 G HA2 -0.083 3.875 3.960 -0.003 0.000 0.216 113 G HA3 -0.083 3.875 3.960 -0.003 0.000 0.216 113 G C 1.412 176.289 174.900 -0.039 0.000 1.171 113 G CA 0.913 46.002 45.100 -0.018 0.000 0.775 113 G HN 0.476 nan 8.290 nan 0.000 0.543 114 L N 0.985 122.170 121.223 -0.064 0.000 2.017 114 L HA -0.016 4.322 4.340 -0.003 0.000 0.208 114 L C 2.919 179.638 176.870 -0.251 0.000 1.073 114 L CA 2.619 57.348 54.840 -0.185 0.000 0.745 114 L CB -1.005 41.002 42.059 -0.086 0.000 0.894 114 L HN 0.192 nan 8.230 nan 0.000 0.432 115 T N -0.631 113.928 114.554 0.009 0.000 2.720 115 T HA -0.254 4.095 4.350 -0.003 0.000 0.268 115 T C 1.808 176.542 174.700 0.058 0.000 1.037 115 T CA 1.911 64.083 62.100 0.120 0.000 1.144 115 T CB -0.244 68.705 68.868 0.134 0.000 0.864 115 T HN 0.496 nan 8.240 nan 0.000 0.444 116 Q N 0.496 120.311 119.800 0.024 0.000 2.170 116 Q HA 0.035 4.373 4.340 -0.003 0.000 0.203 116 Q C 2.659 178.682 176.000 0.038 0.000 0.976 116 Q CA 1.275 57.102 55.803 0.040 0.000 0.858 116 Q CB -0.289 28.480 28.738 0.051 0.000 0.907 116 Q HN 0.565 nan 8.270 nan 0.000 0.433 117 A N 0.423 123.229 122.820 -0.024 0.000 1.898 117 A HA -0.134 4.184 4.320 -0.003 0.000 0.216 117 A C 1.805 179.402 177.584 0.023 0.000 1.181 117 A CA 0.978 53.010 52.037 -0.008 0.000 0.620 117 A CB -0.827 18.118 19.000 -0.092 0.000 0.819 117 A HN 0.356 nan 8.150 nan 0.000 0.442 118 F N 0.022 120.011 119.950 0.066 0.000 2.095 118 F HA -0.248 4.277 4.527 -0.003 0.000 0.298 118 F C 2.432 178.211 175.800 -0.035 0.000 1.104 118 F CA 1.361 59.379 58.000 0.030 0.000 1.232 118 F CB -0.417 38.494 39.000 -0.148 0.000 0.987 118 F HN 0.306 nan 8.300 nan 0.000 0.475 119 N N 0.453 119.232 118.700 0.130 0.000 2.104 119 N HA -0.247 4.491 4.740 -0.003 0.000 0.190 119 N C 1.719 177.255 175.510 0.043 0.000 1.024 119 N CA 1.352 54.434 53.050 0.054 0.000 0.853 119 N CB -0.264 38.247 38.487 0.039 0.000 1.008 119 N HN 0.174 nan 8.380 nan 0.000 0.424 120 Q N -0.109 119.714 119.800 0.039 0.000 2.084 120 Q HA 0.052 4.390 4.340 -0.003 0.000 0.202 120 Q C 1.876 177.823 176.000 -0.089 0.000 0.978 120 Q CA 1.867 57.695 55.803 0.041 0.000 0.844 120 Q CB -0.558 28.269 28.738 0.148 0.000 0.898 120 Q HN 0.449 nan 8.270 nan 0.000 0.426 121 A N -0.740 121.849 122.820 -0.385 0.000 1.933 121 A HA -0.127 4.192 4.320 -0.003 0.000 0.218 121 A C 2.219 179.729 177.584 -0.123 0.000 1.175 121 A CA 1.649 53.282 52.037 -0.673 0.000 0.628 121 A CB -0.703 17.874 19.000 -0.705 0.000 0.814 121 A HN 0.282 nan 8.150 nan 0.000 0.444 122 V N -0.760 119.189 119.914 0.058 0.000 2.323 122 V HA -0.167 3.952 4.120 -0.003 0.000 0.244 122 V C 2.774 178.906 176.094 0.064 0.000 1.041 122 V CA 2.158 64.527 62.300 0.114 0.000 1.025 122 V CB -0.722 31.179 31.823 0.130 0.000 0.656 122 V HN 0.645 nan 8.190 nan 0.000 0.451 123 S N -0.049 115.679 115.700 0.047 0.000 2.356 123 S HA -0.241 4.227 4.470 -0.003 0.000 0.223 123 S C 1.752 176.386 174.600 0.056 0.000 1.032 123 S CA 1.993 60.221 58.200 0.047 0.000 1.005 123 S CB -0.444 62.784 63.200 0.046 0.000 0.867 123 S HN 0.643 nan 8.310 nan 0.000 0.449 124 D N 1.263 121.704 120.400 0.068 0.000 2.117 124 D HA -0.051 4.587 4.640 -0.003 0.000 0.197 124 D C 1.013 177.358 176.300 0.076 0.000 0.987 124 D CA 0.991 55.045 54.000 0.090 0.000 0.829 124 D CB -0.686 40.211 40.800 0.162 0.000 0.961 124 D HN 0.533 nan 8.370 nan 0.000 0.460 125 N N -0.706 118.034 118.700 0.067 0.000 2.725 125 N HA -0.183 4.555 4.740 -0.003 0.000 0.251 125 N C 0.418 175.962 175.510 0.057 0.000 1.031 125 N CA 0.625 53.710 53.050 0.058 0.000 0.720 125 N CB -1.035 37.485 38.487 0.055 0.000 0.930 125 N HN 0.171 nan 8.380 nan 0.000 0.543 126 V N -0.883 119.076 119.914 0.074 0.000 3.048 126 V HA 0.543 4.661 4.120 -0.003 0.000 0.241 126 V C 0.923 177.048 176.094 0.050 0.000 1.129 126 V CA 1.019 63.358 62.300 0.065 0.000 1.128 126 V CB 0.095 31.969 31.823 0.085 0.000 0.849 126 V HN 0.553 nan 8.190 nan 0.000 0.475 127 A N 0.612 123.472 122.820 0.066 0.000 2.366 127 A HA 0.432 4.750 4.320 -0.003 0.000 0.272 127 A C 0.901 178.478 177.584 -0.012 0.000 1.135 127 A CA 0.091 52.144 52.037 0.026 0.000 0.804 127 A CB 0.885 19.917 19.000 0.054 0.000 1.064 127 A HN 0.368 nan 8.150 nan 0.000 0.499 128 K N 1.583 121.969 120.400 -0.023 0.000 2.167 128 K HA 0.109 4.427 4.320 -0.003 0.000 0.203 128 K C -0.041 176.560 176.600 0.002 0.000 1.052 128 K CA 1.275 57.554 56.287 -0.014 0.000 0.956 128 K CB 0.095 32.566 32.500 -0.048 0.000 0.735 128 K HN 0.498 nan 8.250 nan 0.000 0.451 129 V N 1.440 121.332 119.914 -0.036 0.000 2.709 129 V HA 0.447 4.565 4.120 -0.003 0.000 0.308 129 V C -1.104 174.917 176.094 -0.121 0.000 1.062 129 V CA -1.015 61.274 62.300 -0.018 0.000 0.901 129 V CB 1.831 33.674 31.823 0.034 0.000 1.003 129 V HN -0.083 nan 8.190 nan 0.000 0.425 130 I N 3.500 123.935 120.570 -0.225 0.000 2.499 130 I HA 0.398 4.566 4.170 -0.003 0.000 0.288 130 I C -0.070 175.994 176.117 -0.087 0.000 1.048 130 I CA -0.251 60.880 61.300 -0.281 0.000 1.062 130 I CB 1.867 39.416 38.000 -0.752 0.000 1.238 130 I HN 0.627 nan 8.210 nan 0.000 0.426 131 N N 5.285 124.000 118.700 0.025 0.000 2.499 131 N HA 0.470 5.208 4.740 -0.003 0.000 0.281 131 N C -1.355 174.291 175.510 0.226 0.000 1.098 131 N CA -0.159 52.962 53.050 0.118 0.000 0.979 131 N CB 1.553 40.093 38.487 0.089 0.000 1.121 131 N HN 0.371 nan 8.380 nan 0.000 0.466 132 V N 2.622 122.695 119.914 0.265 0.000 2.380 132 V HA 0.154 4.272 4.120 -0.003 0.000 0.268 132 V C 0.012 176.276 176.094 0.283 0.000 1.008 132 V CA -0.664 61.841 62.300 0.342 0.000 0.823 132 V CB 0.792 32.857 31.823 0.405 0.000 1.053 132 V HN 0.613 nan 8.190 nan 0.000 0.446 133 S N 5.810 121.693 115.700 0.306 0.000 3.513 133 S HA 0.567 5.036 4.470 -0.003 0.000 0.209 133 S C -0.255 174.539 174.600 0.322 0.000 1.446 133 S CA -0.278 58.089 58.200 0.279 0.000 1.150 133 S CB -0.641 62.715 63.200 0.261 0.000 1.266 133 S HN 0.673 nan 8.310 nan 0.000 0.502 134 L N -2.462 118.954 121.223 0.322 0.000 2.622 134 L HA 1.069 5.408 4.340 -0.003 0.000 0.258 134 L C -0.437 176.649 176.870 0.361 0.000 0.996 134 L CA -0.652 54.410 54.840 0.370 0.000 0.858 134 L CB 0.975 43.294 42.059 0.434 0.000 1.449 134 L HN 0.174 nan 8.230 nan 0.000 0.411 135 G N -0.858 108.212 108.800 0.450 0.000 2.316 135 G HA2 0.528 4.486 3.960 -0.003 0.000 0.296 135 G HA3 0.528 4.486 3.960 -0.003 0.000 0.296 135 G C -2.427 172.848 174.900 0.624 0.000 1.399 135 G CA -0.032 45.347 45.100 0.465 0.000 0.833 135 G HN 1.924 nan 8.290 nan 0.000 0.565 136 W N -2.126 119.310 121.300 0.226 0.000 2.937 136 W HA 0.559 5.219 4.660 -0.000 0.000 0.360 136 W C -0.057 176.590 176.519 0.213 0.000 1.215 136 W CA -1.110 56.352 57.345 0.195 0.000 1.183 136 W CB 0.544 30.115 29.460 0.186 0.000 1.458 136 W HN 1.107 nan 8.180 nan 0.000 0.574 137 c N 3.642 122.396 118.600 0.256 0.000 2.298 137 c HA -0.058 4.510 4.570 -0.003 0.000 0.395 137 c C 1.956 176.042 174.090 -0.007 0.000 1.526 137 c CA 1.326 57.735 56.329 0.134 0.000 1.458 137 c CB -1.031 41.606 42.510 0.212 0.000 2.506 137 c HN 0.896 nan 8.230 nan 0.000 0.604 138 E N 4.947 125.162 120.200 0.025 0.000 2.153 138 E HA -0.109 4.239 4.350 -0.003 0.000 0.194 138 E C 1.962 178.618 176.600 0.094 0.000 0.988 138 E CA 1.393 57.820 56.400 0.045 0.000 0.811 138 E CB -0.206 29.611 29.700 0.195 0.000 0.746 138 E HN 0.829 nan 8.360 nan 0.000 0.466 139 A N 1.652 124.585 122.820 0.189 0.000 1.969 139 A HA -0.190 4.128 4.320 -0.003 0.000 0.218 139 A C 1.703 179.359 177.584 0.119 0.000 1.169 139 A CA 1.642 53.826 52.037 0.244 0.000 0.635 139 A CB -0.311 18.816 19.000 0.213 0.000 0.810 139 A HN 0.199 nan 8.150 nan 0.000 0.445 140 D N 0.193 120.685 120.400 0.152 0.000 2.103 140 D HA -0.014 4.624 4.640 -0.003 0.000 0.199 140 D C 2.261 178.693 176.300 0.220 0.000 0.978 140 D CA 1.483 55.612 54.000 0.216 0.000 0.829 140 D CB -0.488 40.532 40.800 0.366 0.000 0.981 140 D HN 0.401 nan 8.370 nan 0.000 0.464 141 A N 1.133 124.060 122.820 0.179 0.000 1.933 141 A HA -0.213 4.106 4.320 -0.003 0.000 0.218 141 A C 1.992 179.448 177.584 -0.213 0.000 1.175 141 A CA 1.468 53.525 52.037 0.033 0.000 0.628 141 A CB -0.716 17.998 19.000 -0.478 0.000 0.814 141 A HN 0.236 nan 8.150 nan 0.000 0.444 142 N N 0.254 118.766 118.700 -0.313 0.000 2.142 142 N HA -0.118 4.620 4.740 -0.003 0.000 0.186 142 N C 1.915 177.266 175.510 -0.265 0.000 1.023 142 N CA 1.266 54.045 53.050 -0.451 0.000 0.852 142 N CB -0.188 37.797 38.487 -0.838 0.000 0.998 142 N HN 0.372 nan 8.380 nan 0.000 0.424 143 A N 1.096 123.836 122.820 -0.133 0.000 1.972 143 A HA -0.161 4.157 4.320 -0.003 0.000 0.219 143 A C 1.332 178.887 177.584 -0.048 0.000 1.169 143 A CA 1.921 53.918 52.037 -0.066 0.000 0.635 143 A CB -0.301 18.699 19.000 -0.001 0.000 0.810 143 A HN 0.645 nan 8.150 nan 0.000 0.446 144 D N -3.438 116.947 120.400 -0.026 0.000 2.395 144 D HA 0.338 4.976 4.640 -0.003 0.000 0.213 144 D C 1.038 177.324 176.300 -0.025 0.000 1.110 144 D CA 0.734 54.730 54.000 -0.007 0.000 0.835 144 D CB -0.328 40.492 40.800 0.033 0.000 0.965 144 D HN 0.700 nan 8.370 nan 0.000 0.505 145 G N -0.291 108.465 108.800 -0.073 0.000 2.176 145 G HA2 -0.370 3.588 3.960 -0.003 0.000 0.253 145 G HA3 -0.370 3.588 3.960 -0.003 0.000 0.253 145 G C 1.232 176.084 174.900 -0.080 0.000 0.979 145 G CA 0.642 45.689 45.100 -0.088 0.000 0.641 145 G HN 0.349 nan 8.290 nan 0.000 0.530 146 T N 0.593 115.123 114.554 -0.040 0.000 2.746 146 T HA -0.037 4.312 4.350 -0.003 0.000 0.267 146 T C 2.405 177.034 174.700 -0.117 0.000 1.039 146 T CA 1.445 63.567 62.100 0.038 0.000 1.142 146 T CB -0.117 68.904 68.868 0.255 0.000 0.866 146 T HN 0.432 nan 8.240 nan 0.000 0.444 147 L N 0.695 121.641 121.223 -0.463 0.000 1.989 147 L HA -0.222 4.116 4.340 -0.003 0.000 0.211 147 L C 2.850 179.436 176.870 -0.473 0.000 1.071 147 L CA 1.835 56.075 54.840 -1.000 0.000 0.749 147 L CB -0.410 40.924 42.059 -1.208 0.000 0.890 147 L HN 0.292 nan 8.230 nan 0.000 0.431 148 Q N -0.644 118.971 119.800 -0.308 0.000 2.084 148 Q HA -0.253 4.085 4.340 -0.003 0.000 0.202 148 Q C 2.122 178.073 176.000 -0.082 0.000 0.978 148 Q CA 1.850 57.554 55.803 -0.165 0.000 0.844 148 Q CB -0.180 28.475 28.738 -0.138 0.000 0.898 148 Q HN 0.692 nan 8.270 nan 0.000 0.426 149 A N 0.798 123.581 122.820 -0.061 0.000 1.902 149 A HA -0.210 4.108 4.320 -0.003 0.000 0.217 149 A C 1.774 179.338 177.584 -0.033 0.000 1.181 149 A CA 1.671 53.692 52.037 -0.026 0.000 0.623 149 A CB -0.474 18.528 19.000 0.003 0.000 0.818 149 A HN 0.524 nan 8.150 nan 0.000 0.443 150 E N -0.771 119.442 120.200 0.021 0.000 2.152 150 E HA -0.149 4.199 4.350 -0.003 0.000 0.192 150 E C 1.445 177.898 176.600 -0.245 0.000 0.983 150 E CA 0.782 57.123 56.400 -0.099 0.000 0.818 150 E CB -0.134 29.710 29.700 0.240 0.000 0.758 150 E HN 0.508 nan 8.360 nan 0.000 0.467 151 D N 0.841 121.333 120.400 0.153 0.000 2.144 151 D HA -0.112 4.526 4.640 -0.003 0.000 0.199 151 D C 1.830 178.147 176.300 0.028 0.000 0.984 151 D CA 0.870 55.020 54.000 0.250 0.000 0.834 151 D CB 0.108 41.079 40.800 0.285 0.000 0.955 151 D HN 0.029 nan 8.370 nan 0.000 0.465 152 R N -0.183 120.293 120.500 -0.039 0.000 2.091 152 R HA -0.097 4.241 4.340 -0.003 0.000 0.238 152 R C 2.521 178.759 176.300 -0.103 0.000 1.136 152 R CA 1.009 57.077 56.100 -0.053 0.000 0.959 152 R CB -0.258 30.014 30.300 -0.047 0.000 0.856 152 R HN 0.298 nan 8.270 nan 0.000 0.437 153 I N -0.147 120.290 120.570 -0.222 0.000 2.202 153 I HA -0.252 3.916 4.170 -0.003 0.000 0.242 153 I C 1.726 177.667 176.117 -0.293 0.000 1.091 153 I CA 1.244 62.373 61.300 -0.286 0.000 1.368 153 I CB -0.232 37.524 38.000 -0.406 0.000 1.058 153 I HN 0.020 nan 8.210 nan 0.000 0.410 154 F N 1.056 120.837 119.950 -0.282 0.000 2.171 154 F HA -0.147 4.378 4.527 -0.004 0.000 0.300 154 F C 2.605 178.265 175.800 -0.234 0.000 1.090 154 F CA 0.917 58.684 58.000 -0.388 0.000 1.293 154 F CB -1.390 37.333 39.000 -0.463 0.000 1.013 154 F HN 0.002 nan 8.300 nan 0.000 0.486 155 A N -0.150 122.677 122.820 0.011 0.000 1.908 155 A HA -0.193 4.125 4.320 -0.003 0.000 0.218 155 A C 2.297 179.869 177.584 -0.019 0.000 1.181 155 A CA 2.369 54.397 52.037 -0.015 0.000 0.627 155 A CB -1.359 17.645 19.000 0.007 0.000 0.818 155 A HN 0.358 nan 8.150 nan 0.000 0.445 156 T N 0.356 114.903 114.554 -0.012 0.000 2.746 156 T HA -0.032 4.316 4.350 -0.003 0.000 0.267 156 T C 2.230 176.953 174.700 0.039 0.000 1.039 156 T CA 1.611 63.718 62.100 0.010 0.000 1.142 156 T CB -0.517 68.355 68.868 0.006 0.000 0.866 156 T HN 0.621 nan 8.240 nan 0.000 0.444 157 A N 1.717 124.578 122.820 0.067 0.000 1.865 157 A HA 0.036 4.355 4.320 -0.003 0.000 0.217 157 A C 2.689 180.325 177.584 0.086 0.000 1.191 157 A CA 2.113 54.247 52.037 0.163 0.000 0.623 157 A CB -1.300 17.928 19.000 0.380 0.000 0.826 157 A HN 0.522 nan 8.150 nan 0.000 0.444 158 A N -0.351 122.431 122.820 -0.062 0.000 1.908 158 A HA 0.132 4.450 4.320 -0.003 0.000 0.218 158 A C 2.492 180.078 177.584 0.004 0.000 1.181 158 A CA 2.244 54.166 52.037 -0.192 0.000 0.627 158 A CB -1.023 17.640 19.000 -0.562 0.000 0.818 158 A HN 1.174 nan 8.150 nan 0.000 0.445 159 A N 0.146 122.973 122.820 0.012 0.000 2.015 159 A HA -0.162 4.157 4.320 -0.003 0.000 0.219 159 A C 2.036 179.656 177.584 0.061 0.000 1.163 159 A CA 1.492 53.556 52.037 0.044 0.000 0.646 159 A CB -0.540 18.480 19.000 0.034 0.000 0.806 159 A HN 0.793 nan 8.150 nan 0.000 0.448 160 Q N -1.796 118.045 119.800 0.068 0.000 2.403 160 Q HA 0.363 4.701 4.340 -0.003 0.000 0.203 160 Q C 0.934 176.990 176.000 0.093 0.000 0.932 160 Q CA 0.537 56.384 55.803 0.074 0.000 0.945 160 Q CB -0.129 28.651 28.738 0.070 0.000 1.045 160 Q HN 0.892 nan 8.270 nan 0.000 0.511 161 G N 0.914 109.789 108.800 0.125 0.000 2.141 161 G HA2 -0.275 3.683 3.960 -0.003 0.000 0.242 161 G HA3 -0.275 3.683 3.960 -0.003 0.000 0.242 161 G C -0.275 174.742 174.900 0.194 0.000 0.982 161 G CA -0.011 45.186 45.100 0.161 0.000 0.662 161 G HN 0.413 nan 8.290 nan 0.000 0.527 162 Q N 0.278 120.195 119.800 0.195 0.000 2.259 162 Q HA 0.553 4.891 4.340 -0.003 0.000 0.246 162 Q C -0.304 175.893 176.000 0.329 0.000 0.920 162 Q CA 0.051 55.973 55.803 0.198 0.000 0.895 162 Q CB 1.157 29.982 28.738 0.144 0.000 1.220 162 Q HN 0.169 nan 8.270 nan 0.000 0.439 163 T N 2.868 117.616 114.554 0.322 0.000 2.801 163 T HA 0.352 4.700 4.350 -0.003 0.000 0.306 163 T C -0.807 174.023 174.700 0.217 0.000 1.020 163 T CA -0.340 62.018 62.100 0.431 0.000 0.948 163 T CB -0.022 69.138 68.868 0.487 0.000 0.962 163 T HN 0.237 nan 8.240 nan 0.000 0.465 164 F N 2.298 122.376 119.950 0.213 0.000 2.420 164 F HA 0.419 4.944 4.527 -0.003 0.000 0.352 164 F C 1.099 176.974 175.800 0.125 0.000 1.108 164 F CA -0.285 57.772 58.000 0.096 0.000 1.162 164 F CB 1.200 40.133 39.000 -0.112 0.000 1.118 164 F HN 0.363 nan 8.300 nan 0.000 0.510 165 S N 3.448 119.308 115.700 0.266 0.000 2.437 165 S HA 0.763 5.231 4.470 -0.003 0.000 0.305 165 S C -1.088 173.619 174.600 0.179 0.000 1.109 165 S CA -0.537 57.823 58.200 0.266 0.000 1.099 165 S CB 0.633 64.054 63.200 0.369 0.000 1.004 165 S HN 0.357 nan 8.310 nan 0.000 0.475 166 V N 4.476 124.448 119.914 0.097 0.000 2.577 166 V HA 0.419 4.537 4.120 -0.003 0.000 0.303 166 V C 0.053 176.181 176.094 0.055 0.000 1.042 166 V CA -0.931 61.396 62.300 0.045 0.000 0.872 166 V CB 1.871 33.622 31.823 -0.119 0.000 0.998 166 V HN 0.923 nan 8.190 nan 0.000 0.423 167 S N 2.468 118.227 115.700 0.099 0.000 2.552 167 S HA 0.023 4.491 4.470 -0.003 0.000 0.289 167 S C 1.473 176.125 174.600 0.088 0.000 1.304 167 S CA 0.329 58.595 58.200 0.109 0.000 1.063 167 S CB 0.997 64.287 63.200 0.151 0.000 0.848 167 S HN 1.096 nan 8.310 nan 0.000 0.499 168 S N 2.180 117.933 115.700 0.088 0.000 2.461 168 S HA 0.359 4.827 4.470 -0.003 0.000 0.228 168 S C 0.989 175.643 174.600 0.090 0.000 1.005 168 S CA 0.235 58.477 58.200 0.069 0.000 0.942 168 S CB -0.485 62.746 63.200 0.053 0.000 0.776 168 S HN 1.501 nan 8.310 nan 0.000 0.514 169 G N 0.109 108.994 108.800 0.141 0.000 2.392 169 G HA2 0.172 4.130 3.960 -0.003 0.000 0.677 169 G HA3 0.172 4.130 3.960 -0.003 0.000 0.677 169 G C -1.298 173.732 174.900 0.216 0.000 1.334 169 G CA -0.153 45.040 45.100 0.154 0.000 0.961 169 G HN 0.091 nan 8.290 nan 0.000 0.616 170 D N -0.257 120.247 120.400 0.173 0.000 2.479 170 D HA 0.308 4.946 4.640 -0.003 0.000 0.218 170 D C 1.196 177.367 176.300 -0.215 0.000 1.177 170 D CA 0.179 54.298 54.000 0.199 0.000 0.830 170 D CB 0.984 42.060 40.800 0.461 0.000 1.014 170 D HN 0.354 nan 8.370 nan 0.000 0.503 171 E N 0.024 120.101 120.200 -0.204 0.000 2.603 171 E HA 0.373 4.721 4.350 -0.003 0.000 0.211 171 E C 1.177 177.648 176.600 -0.216 0.000 0.995 171 E CA -0.095 56.147 56.400 -0.263 0.000 0.990 171 E CB 0.628 30.240 29.700 -0.147 0.000 1.036 171 E HN 0.162 nan 8.360 nan 0.000 0.475 172 G N 0.837 109.484 108.800 -0.256 0.000 2.594 172 G HA2 -0.392 3.566 3.960 -0.003 0.000 0.297 172 G HA3 -0.392 3.566 3.960 -0.003 0.000 0.297 172 G C 1.234 175.974 174.900 -0.266 0.000 1.273 172 G CA 0.859 45.801 45.100 -0.263 0.000 0.974 172 G HN 0.594 nan 8.290 nan 0.000 0.552 173 V N -2.838 116.797 119.914 -0.464 0.000 3.444 173 V HA 0.216 4.334 4.120 -0.003 0.000 0.271 173 V C 1.585 177.434 176.094 -0.408 0.000 1.188 173 V CA 2.118 64.109 62.300 -0.515 0.000 1.168 173 V CB -0.911 30.381 31.823 -0.885 0.000 0.810 173 V HN 0.664 nan 8.190 nan 0.000 0.500 174 Y N 0.165 120.442 120.300 -0.038 0.000 2.801 174 Y HA 0.412 4.960 4.550 -0.003 0.000 0.318 174 Y C 1.954 177.838 175.900 -0.028 0.000 1.073 174 Y CA -0.191 57.896 58.100 -0.022 0.000 1.360 174 Y CB 0.305 38.735 38.460 -0.050 0.000 1.220 174 Y HN 0.243 nan 8.280 nan 0.000 0.536 175 E N 0.436 120.680 120.200 0.074 0.000 2.085 175 E HA -0.185 4.164 4.350 -0.003 0.000 0.194 175 E C 1.457 178.121 176.600 0.107 0.000 0.994 175 E CA 1.727 58.169 56.400 0.069 0.000 0.801 175 E CB -0.268 29.464 29.700 0.053 0.000 0.743 175 E HN 0.499 nan 8.360 nan 0.000 0.453 176 c N 0.677 119.343 118.600 0.110 0.000 2.618 176 c HA 0.229 4.797 4.570 -0.003 0.000 0.264 176 c C 1.112 175.265 174.090 0.106 0.000 1.334 176 c CA -0.230 56.166 56.329 0.111 0.000 1.731 176 c CB -1.647 40.916 42.510 0.088 0.000 1.852 176 c HN 0.308 nan 8.230 nan 0.000 0.566 177 N N 2.382 121.153 118.700 0.119 0.000 3.188 177 N HA 0.084 4.822 4.740 -0.003 0.000 0.279 177 N C 0.205 175.794 175.510 0.132 0.000 1.213 177 N CA 0.277 53.384 53.050 0.096 0.000 1.138 177 N CB -0.841 37.688 38.487 0.070 0.000 1.417 177 N HN 0.251 nan 8.380 nan 0.000 0.526 178 N N 2.068 120.831 118.700 0.106 0.000 2.716 178 N HA -0.295 4.443 4.740 -0.003 0.000 0.250 178 N C -0.873 174.769 175.510 0.219 0.000 1.033 178 N CA 0.892 54.015 53.050 0.122 0.000 0.727 178 N CB -0.940 37.548 38.487 0.002 0.000 0.950 178 N HN 0.706 nan 8.380 nan 0.000 0.541 179 R N -1.279 119.313 120.500 0.153 0.000 3.152 179 R HA -0.153 4.185 4.340 -0.003 0.000 0.252 179 R C 0.811 177.106 176.300 -0.009 0.000 0.930 179 R CA 1.443 57.598 56.100 0.092 0.000 0.642 179 R CB -1.703 28.657 30.300 0.100 0.000 1.205 179 R HN 1.133 nan 8.270 nan 0.000 0.452 180 G N -0.691 108.100 108.800 -0.015 0.000 2.154 180 G HA2 -0.294 3.665 3.960 -0.003 0.000 0.186 180 G HA3 -0.294 3.665 3.960 -0.003 0.000 0.186 180 G C -0.401 174.299 174.900 -0.334 0.000 1.000 180 G CA -0.017 44.966 45.100 -0.195 0.000 0.664 180 G HN 0.367 nan 8.290 nan 0.000 0.513 181 Y N 1.068 121.289 120.300 -0.132 0.000 2.335 181 Y HA 0.457 5.006 4.550 -0.001 0.000 0.331 181 Y C -1.703 173.959 175.900 -0.397 0.000 1.094 181 Y CA -2.042 55.931 58.100 -0.213 0.000 1.253 181 Y CB 0.827 39.190 38.460 -0.162 0.000 1.203 181 Y HN -0.031 nan 8.280 nan 0.000 0.508 182 P HA -0.080 nan 4.420 nan 0.000 0.264 182 P C -0.163 176.678 177.300 -0.766 0.000 1.183 182 P CA 0.626 63.218 63.100 -0.847 0.000 0.763 182 P CB 0.521 31.989 31.700 -0.388 0.000 0.807 183 D N 2.130 121.779 120.400 -1.252 0.000 2.785 183 D HA 0.253 4.891 4.640 -0.003 0.000 0.324 183 D C 1.069 177.151 176.300 -0.363 0.000 1.523 183 D CA 0.383 54.060 54.000 -0.538 0.000 0.789 183 D CB -0.085 40.557 40.800 -0.263 0.000 1.171 183 D HN 0.477 nan 8.370 nan 0.000 0.447 184 G N 0.985 109.490 108.800 -0.491 0.000 2.583 184 G HA2 -0.351 3.607 3.960 -0.003 0.000 0.292 184 G HA3 -0.351 3.607 3.960 -0.003 0.000 0.292 184 G C 1.028 175.466 174.900 -0.769 0.000 1.203 184 G CA 0.672 45.176 45.100 -0.992 0.000 0.987 184 G HN 0.718 nan 8.290 nan 0.000 0.554 185 S N -0.565 114.722 115.700 -0.688 0.000 2.631 185 S HA 0.368 4.837 4.470 -0.003 0.000 0.217 185 S C 0.813 174.875 174.600 -0.898 0.000 0.958 185 S CA 1.283 59.146 58.200 -0.561 0.000 0.920 185 S CB 0.098 63.137 63.200 -0.270 0.000 0.776 185 S HN 0.968 nan 8.310 nan 0.000 0.517 186 T N 3.168 117.461 114.554 -0.434 0.000 2.739 186 T HA 0.378 4.726 4.350 -0.003 0.000 0.298 186 T C -0.838 173.843 174.700 -0.031 0.000 0.929 186 T CA -0.200 61.736 62.100 -0.272 0.000 1.014 186 T CB -0.165 68.641 68.868 -0.103 0.000 0.914 186 T HN 0.373 nan 8.240 nan 0.000 0.509 187 Y N 1.548 121.803 120.300 -0.075 0.000 2.446 187 Y HA 0.626 5.174 4.550 -0.004 0.000 0.338 187 Y C 0.861 176.674 175.900 -0.146 0.000 1.055 187 Y CA -1.198 56.809 58.100 -0.155 0.000 1.101 187 Y CB 1.913 40.232 38.460 -0.234 0.000 1.221 187 Y HN 0.699 nan 8.280 nan 0.000 0.460 188 S N 0.705 116.425 115.700 0.033 0.000 2.656 188 S HA 0.832 5.301 4.470 -0.003 0.000 0.273 188 S C -1.154 173.419 174.600 -0.045 0.000 1.168 188 S CA -0.830 57.348 58.200 -0.037 0.000 0.817 188 S CB 1.527 64.735 63.200 0.013 0.000 1.146 188 S HN 0.822 nan 8.310 nan 0.000 0.475 189 V N -1.942 117.948 119.914 -0.039 0.000 3.160 189 V HA 0.897 5.015 4.120 -0.003 0.000 0.310 189 V C -0.448 175.665 176.094 0.032 0.000 1.181 189 V CA -0.834 61.460 62.300 -0.010 0.000 1.047 189 V CB 1.347 33.158 31.823 -0.020 0.000 1.068 189 V HN 0.988 nan 8.190 nan 0.000 0.441 190 S N 1.607 117.331 115.700 0.040 0.000 2.616 190 S HA 0.491 4.960 4.470 -0.003 0.000 0.277 190 S C -0.882 173.746 174.600 0.047 0.000 1.234 190 S CA -0.402 57.822 58.200 0.041 0.000 1.028 190 S CB 1.198 64.427 63.200 0.048 0.000 0.988 190 S HN 0.902 nan 8.310 nan 0.000 0.522 191 W N 4.448 125.594 121.300 -0.257 0.000 2.520 191 W HA 0.343 5.001 4.660 -0.004 0.000 0.323 191 W C -2.546 173.770 176.519 -0.339 0.000 1.062 191 W CA -2.665 54.476 57.345 -0.340 0.000 1.215 191 W CB 1.988 31.113 29.460 -0.558 0.000 1.340 191 W HN 0.497 nan 8.180 nan 0.000 0.516 192 P HA 0.044 nan 4.420 nan 0.000 0.257 192 P C 0.980 177.700 177.300 -0.967 0.000 1.281 192 P CA 0.510 62.555 63.100 -1.757 0.000 0.826 192 P CB 0.228 31.046 31.700 -1.469 0.000 1.237 193 A N 1.544 124.105 122.820 -0.432 0.000 1.978 193 A HA -0.178 4.140 4.320 -0.003 0.000 0.220 193 A C 2.274 179.765 177.584 -0.154 0.000 1.170 193 A CA 2.222 54.120 52.037 -0.231 0.000 0.636 193 A CB -1.399 17.555 19.000 -0.077 0.000 0.810 193 A HN 0.397 nan 8.150 nan 0.000 0.448 194 S N -0.659 114.997 115.700 -0.073 0.000 2.561 194 S HA 0.084 4.553 4.470 -0.003 0.000 0.225 194 S C 0.994 175.671 174.600 0.127 0.000 0.977 194 S CA 0.553 58.813 58.200 0.099 0.000 0.926 194 S CB -0.665 62.671 63.200 0.226 0.000 0.769 194 S HN 0.457 nan 8.310 nan 0.000 0.533 195 S N 3.465 119.120 115.700 -0.074 0.000 2.549 195 S HA 0.193 4.662 4.470 -0.003 0.000 0.286 195 S C -1.225 173.401 174.600 0.043 0.000 1.314 195 S CA -1.177 57.031 58.200 0.013 0.000 1.062 195 S CB 0.850 63.852 63.200 -0.330 0.000 0.865 195 S HN 0.281 nan 8.310 nan 0.000 0.498 196 P HA 0.038 nan 4.420 nan 0.000 0.241 196 P C 0.154 177.621 177.300 0.278 0.000 1.191 196 P CA 0.489 63.700 63.100 0.186 0.000 0.771 196 P CB 0.042 31.799 31.700 0.095 0.000 0.929 197 N N 0.248 118.988 118.700 0.067 0.000 2.322 197 N HA 0.071 4.809 4.740 -0.003 0.000 0.194 197 N C 0.682 175.981 175.510 -0.352 0.000 1.126 197 N CA 0.248 53.172 53.050 -0.210 0.000 0.845 197 N CB 0.889 39.301 38.487 -0.125 0.000 0.976 197 N HN 0.207 nan 8.380 nan 0.000 0.475 198 V N -2.434 117.467 119.914 -0.022 0.000 3.102 198 V HA 0.554 4.672 4.120 -0.003 0.000 0.312 198 V C -0.447 175.854 176.094 0.345 0.000 1.135 198 V CA -1.095 61.255 62.300 0.084 0.000 1.022 198 V CB 2.372 33.980 31.823 -0.360 0.000 1.056 198 V HN -0.243 nan 8.190 nan 0.000 0.436 199 I N 2.740 123.485 120.570 0.292 0.000 2.312 199 I HA 0.596 4.764 4.170 -0.003 0.000 0.291 199 I C 0.762 176.902 176.117 0.039 0.000 1.031 199 I CA -0.098 61.279 61.300 0.128 0.000 1.293 199 I CB 0.748 38.764 38.000 0.027 0.000 1.403 199 I HN 0.988 nan 8.210 nan 0.000 0.484 200 A N 7.310 130.146 122.820 0.026 0.000 2.328 200 A HA 0.617 4.935 4.320 -0.003 0.000 0.284 200 A C -0.259 177.299 177.584 -0.043 0.000 1.160 200 A CA -0.395 51.642 52.037 0.000 0.000 0.818 200 A CB 0.626 19.645 19.000 0.033 0.000 1.087 200 A HN 0.466 nan 8.150 nan 0.000 0.504 201 V N 3.297 123.197 119.914 -0.023 0.000 2.378 201 V HA 0.600 4.718 4.120 -0.003 0.000 0.288 201 V C 0.942 177.045 176.094 0.015 0.000 1.016 201 V CA -0.017 62.264 62.300 -0.032 0.000 0.840 201 V CB 1.084 32.925 31.823 0.029 0.000 0.994 201 V HN 1.137 nan 8.190 nan 0.000 0.431 202 G N 2.950 111.735 108.800 -0.024 0.000 2.531 202 G HA2 0.724 4.682 3.960 -0.003 0.000 0.281 202 G HA3 0.724 4.682 3.960 -0.003 0.000 0.281 202 G C -0.072 174.861 174.900 0.055 0.000 1.382 202 G CA -0.286 44.827 45.100 0.021 0.000 1.045 202 G HN 1.034 nan 8.290 nan 0.000 0.533 203 G N -1.171 107.709 108.800 0.133 0.000 2.591 203 G HA2 0.611 4.569 3.960 -0.003 0.000 0.306 203 G HA3 0.611 4.569 3.960 -0.003 0.000 0.306 203 G C -0.387 174.641 174.900 0.213 0.000 1.334 203 G CA 0.148 45.365 45.100 0.195 0.000 0.981 203 G HN 0.929 nan 8.290 nan 0.000 0.491 204 T N -1.779 112.857 114.554 0.137 0.000 2.942 204 T HA 0.717 5.065 4.350 -0.003 0.000 0.289 204 T C -0.159 174.615 174.700 0.123 0.000 1.044 204 T CA -0.656 61.530 62.100 0.144 0.000 1.023 204 T CB 1.926 70.856 68.868 0.103 0.000 1.123 204 T HN 0.338 nan 8.240 nan 0.000 0.512 205 T N 2.663 117.301 114.554 0.140 0.000 2.733 205 T HA 0.489 4.838 4.350 -0.003 0.000 0.294 205 T C -0.511 174.146 174.700 -0.071 0.000 0.956 205 T CA -0.557 61.562 62.100 0.031 0.000 0.987 205 T CB 0.484 69.426 68.868 0.123 0.000 0.920 205 T HN 0.610 nan 8.240 nan 0.000 0.470 206 L N 5.008 126.108 121.223 -0.205 0.000 2.272 206 L HA 0.550 4.888 4.340 -0.003 0.000 0.289 206 L C -1.538 175.082 176.870 -0.417 0.000 1.032 206 L CA -0.609 54.105 54.840 -0.209 0.000 0.810 206 L CB 0.243 42.241 42.059 -0.100 0.000 1.205 206 L HN 0.541 nan 8.230 nan 0.000 0.422 207 Y N 2.633 122.818 120.300 -0.192 0.000 2.377 207 Y HA 0.695 5.243 4.550 -0.003 0.000 0.339 207 Y C 0.586 176.335 175.900 -0.251 0.000 1.011 207 Y CA -0.536 57.469 58.100 -0.158 0.000 1.093 207 Y CB 2.020 40.395 38.460 -0.142 0.000 1.201 207 Y HN 0.700 nan 8.280 nan 0.000 0.455 208 T N -1.989 112.564 114.554 -0.001 0.000 2.924 208 T HA 0.591 4.939 4.350 -0.003 0.000 0.291 208 T C 0.049 174.757 174.700 0.014 0.000 1.045 208 T CA -1.031 61.045 62.100 -0.038 0.000 1.015 208 T CB 1.484 70.364 68.868 0.020 0.000 1.103 208 T HN 0.624 nan 8.240 nan 0.000 0.496 209 T N -1.059 113.496 114.554 0.002 0.000 2.788 209 T HA 0.307 4.655 4.350 -0.003 0.000 0.280 209 T C 1.725 176.436 174.700 0.020 0.000 0.984 209 T CA -0.034 62.074 62.100 0.014 0.000 0.972 209 T CB 0.538 69.414 68.868 0.014 0.000 1.039 209 T HN 0.887 nan 8.240 nan 0.000 0.530 210 S N 0.120 115.830 115.700 0.016 0.000 2.423 210 S HA -0.001 4.467 4.470 -0.003 0.000 0.231 210 S C 2.134 176.741 174.600 0.011 0.000 1.014 210 S CA 0.433 58.640 58.200 0.012 0.000 0.965 210 S CB -0.955 62.250 63.200 0.008 0.000 0.785 210 S HN 1.029 nan 8.310 nan 0.000 0.495 211 A N 0.759 123.587 122.820 0.013 0.000 2.208 211 A HA 0.557 4.875 4.320 -0.003 0.000 0.209 211 A C 1.762 179.356 177.584 0.016 0.000 1.161 211 A CA 0.587 52.631 52.037 0.013 0.000 0.782 211 A CB -0.999 18.009 19.000 0.014 0.000 0.816 211 A HN 1.513 nan 8.150 nan 0.000 0.477 212 G N -2.244 106.568 108.800 0.020 0.000 2.159 212 G HA2 0.128 4.086 3.960 -0.003 0.000 0.227 212 G HA3 0.128 4.086 3.960 -0.003 0.000 0.227 212 G C 0.412 175.318 174.900 0.009 0.000 0.986 212 G CA 0.233 45.347 45.100 0.024 0.000 0.651 212 G HN 1.487 nan 8.290 nan 0.000 0.523 213 A N -0.541 122.288 122.820 0.016 0.000 2.332 213 A HA 0.645 4.963 4.320 -0.003 0.000 0.258 213 A C 0.251 177.847 177.584 0.021 0.000 1.087 213 A CA -0.238 51.818 52.037 0.032 0.000 0.802 213 A CB 0.353 19.383 19.000 0.051 0.000 1.042 213 A HN 1.361 nan 8.150 nan 0.000 0.489 214 Y N 1.284 121.525 120.300 -0.099 0.000 2.810 214 Y HA 0.142 4.690 4.550 -0.003 0.000 0.332 214 Y C 1.476 177.323 175.900 -0.088 0.000 1.243 214 Y CA 1.609 59.615 58.100 -0.155 0.000 1.537 214 Y CB 0.793 39.122 38.460 -0.219 0.000 1.265 214 Y HN 0.700 nan 8.280 nan 0.000 0.572 215 S N 3.323 118.762 115.700 -0.435 0.000 2.877 215 S HA 0.201 4.669 4.470 -0.003 0.000 0.230 215 S C -0.365 174.046 174.600 -0.315 0.000 0.999 215 S CA 0.440 58.509 58.200 -0.219 0.000 0.866 215 S CB -0.089 63.044 63.200 -0.112 0.000 0.819 215 S HN 0.911 nan 8.310 nan 0.000 0.607 216 N N 0.187 118.560 118.700 -0.545 0.000 3.127 216 N HA 0.276 5.014 4.740 -0.003 0.000 0.239 216 N C -2.075 173.305 175.510 -0.217 0.000 1.407 216 N CA -0.561 52.322 53.050 -0.279 0.000 0.891 216 N CB 1.271 39.706 38.487 -0.088 0.000 1.447 216 N HN 0.267 nan 8.380 nan 0.000 0.507 217 E N 0.179 120.389 120.200 0.016 0.000 2.248 217 E HA 0.487 4.836 4.350 -0.003 0.000 0.267 217 E C -0.703 175.984 176.600 0.144 0.000 0.877 217 E CA -0.746 55.726 56.400 0.120 0.000 0.759 217 E CB 2.303 32.096 29.700 0.156 0.000 1.182 217 E HN 0.716 nan 8.360 nan 0.000 0.418 218 T N -1.984 112.685 114.554 0.192 0.000 2.927 218 T HA 0.493 4.841 4.350 -0.003 0.000 0.286 218 T C 0.190 174.975 174.700 0.141 0.000 1.040 218 T CA -0.784 61.406 62.100 0.150 0.000 1.010 218 T CB 0.905 69.880 68.868 0.178 0.000 1.177 218 T HN 0.137 nan 8.240 nan 0.000 0.546 219 V N 1.290 121.269 119.914 0.107 0.000 2.763 219 V HA 0.076 4.194 4.120 -0.003 0.000 0.306 219 V C 0.163 176.381 176.094 0.206 0.000 1.059 219 V CA -0.365 62.001 62.300 0.110 0.000 1.138 219 V CB -0.069 31.784 31.823 0.050 0.000 0.940 219 V HN 0.857 nan 8.190 nan 0.000 0.489 220 W N 7.009 128.329 121.300 0.034 0.000 2.529 220 W HA 0.346 5.004 4.660 -0.004 0.000 0.319 220 W C 0.074 176.634 176.519 0.068 0.000 1.362 220 W CA -0.616 56.762 57.345 0.055 0.000 1.348 220 W CB -0.183 29.312 29.460 0.057 0.000 1.403 220 W HN 0.620 nan 8.180 nan 0.000 0.519 221 N N 5.059 123.725 118.700 -0.056 0.000 2.699 221 N HA 0.057 4.795 4.740 -0.003 0.000 0.271 221 N C -0.684 174.820 175.510 -0.010 0.000 1.216 221 N CA -0.229 52.687 53.050 -0.224 0.000 0.844 221 N CB 0.978 39.411 38.487 -0.089 0.000 1.462 221 N HN 0.640 nan 8.380 nan 0.000 0.555 222 E N 1.472 121.670 120.200 -0.004 0.000 2.451 222 E HA 0.288 4.636 4.350 -0.003 0.000 0.194 222 E C 0.940 177.628 176.600 0.147 0.000 1.027 222 E CA -0.044 56.458 56.400 0.170 0.000 0.914 222 E CB 0.245 30.139 29.700 0.323 0.000 1.054 222 E HN 0.863 nan 8.360 nan 0.000 0.461 223 G N 1.278 110.144 108.800 0.110 0.000 2.598 223 G HA2 -0.307 3.651 3.960 -0.003 0.000 0.244 223 G HA3 -0.307 3.651 3.960 -0.003 0.000 0.244 223 G C -0.283 174.677 174.900 0.100 0.000 1.302 223 G CA -0.610 44.575 45.100 0.142 0.000 0.903 223 G HN 0.152 nan 8.290 nan 0.000 0.575 224 L N 1.637 122.882 121.223 0.037 0.000 2.334 224 L HA 0.484 4.822 4.340 -0.003 0.000 0.277 224 L C 0.781 177.711 176.870 0.099 0.000 1.075 224 L CA -0.631 54.192 54.840 -0.028 0.000 0.804 224 L CB 1.161 43.102 42.059 -0.196 0.000 1.174 224 L HN 0.908 nan 8.230 nan 0.000 0.438 225 D N 0.089 120.596 120.400 0.178 0.000 2.447 225 D HA 0.033 4.671 4.640 -0.003 0.000 0.265 225 D C 1.081 177.438 176.300 0.094 0.000 1.250 225 D CA -0.246 53.857 54.000 0.172 0.000 1.046 225 D CB 0.518 41.513 40.800 0.325 0.000 1.095 225 D HN 0.498 nan 8.370 nan 0.000 0.555 226 S N -1.017 114.735 115.700 0.086 0.000 2.474 226 S HA -0.139 4.329 4.470 -0.003 0.000 0.235 226 S C 1.027 175.673 174.600 0.077 0.000 0.997 226 S CA 0.360 58.600 58.200 0.067 0.000 0.949 226 S CB -0.538 62.695 63.200 0.055 0.000 0.766 226 S HN 0.451 nan 8.310 nan 0.000 0.517 227 N N 1.391 120.152 118.700 0.103 0.000 2.412 227 N HA 0.170 4.909 4.740 -0.003 0.000 0.184 227 N C 1.295 176.904 175.510 0.165 0.000 1.101 227 N CA 0.847 53.982 53.050 0.142 0.000 0.881 227 N CB 0.217 38.822 38.487 0.197 0.000 0.969 227 N HN 0.691 nan 8.380 nan 0.000 0.459 228 G N 0.849 109.676 108.800 0.046 0.000 2.141 228 G HA2 -0.257 3.701 3.960 -0.003 0.000 0.242 228 G HA3 -0.257 3.701 3.960 -0.003 0.000 0.242 228 G C 0.076 174.775 174.900 -0.335 0.000 0.982 228 G CA -0.099 44.973 45.100 -0.047 0.000 0.662 228 G HN 0.334 nan 8.290 nan 0.000 0.527 229 K N 0.425 120.533 120.400 -0.487 0.000 2.172 229 K HA 0.580 4.899 4.320 -0.003 0.000 0.276 229 K C 0.164 176.436 176.600 -0.546 0.000 1.013 229 K CA -0.897 54.877 56.287 -0.856 0.000 0.913 229 K CB 0.928 32.960 32.500 -0.781 0.000 1.055 229 K HN 0.203 nan 8.250 nan 0.000 0.461 230 L N 5.016 125.898 121.223 -0.569 0.000 2.380 230 L HA 0.232 4.571 4.340 -0.003 0.000 0.273 230 L C -1.425 175.081 176.870 -0.607 0.000 1.138 230 L CA 0.374 54.979 54.840 -0.392 0.000 0.832 230 L CB 0.231 42.164 42.059 -0.210 0.000 1.124 230 L HN 0.547 nan 8.230 nan 0.000 0.454 231 W N 6.107 127.272 121.300 -0.225 0.000 2.338 231 W HA 0.747 5.405 4.660 -0.004 0.000 0.315 231 W C -0.262 175.753 176.519 -0.840 0.000 1.005 231 W CA -0.147 57.008 57.345 -0.317 0.000 1.380 231 W CB 1.356 30.807 29.460 -0.015 0.000 1.235 231 W HN 0.835 nan 8.180 nan 0.000 0.409 232 A N 1.392 123.563 122.820 -1.082 0.000 2.601 232 A HA 0.604 4.922 4.320 -0.003 0.000 0.291 232 A C -0.676 176.369 177.584 -0.899 0.000 1.075 232 A CA -0.782 50.502 52.037 -1.255 0.000 0.671 232 A CB 1.194 19.862 19.000 -0.554 0.000 1.277 232 A HN 0.150 nan 8.150 nan 0.000 0.417 233 T N 0.736 115.051 114.554 -0.399 0.000 2.888 233 T HA 0.451 4.799 4.350 -0.003 0.000 0.301 233 T C 0.870 175.548 174.700 -0.037 0.000 1.001 233 T CA 0.817 62.955 62.100 0.062 0.000 1.147 233 T CB -0.222 68.762 68.868 0.193 0.000 0.931 233 T HN 1.641 nan 8.240 nan 0.000 0.541 234 G N 2.594 111.410 108.800 0.027 0.000 2.441 234 G HA2 0.530 4.488 3.960 -0.003 0.000 0.243 234 G HA3 0.530 4.488 3.960 -0.003 0.000 0.243 234 G C 0.193 175.088 174.900 -0.008 0.000 1.281 234 G CA -0.064 45.033 45.100 -0.006 0.000 0.854 234 G HN 1.100 nan 8.290 nan 0.000 0.560 235 G N -0.737 108.051 108.800 -0.020 0.000 2.556 235 G HA2 0.787 4.746 3.960 -0.003 0.000 0.294 235 G HA3 0.787 4.746 3.960 -0.003 0.000 0.294 235 G C -0.207 174.687 174.900 -0.009 0.000 1.516 235 G CA 0.395 45.491 45.100 -0.007 0.000 0.824 235 G HN 1.942 nan 8.290 nan 0.000 0.535 236 G N -0.713 108.104 108.800 0.029 0.000 2.439 236 G HA2 0.635 4.593 3.960 -0.003 0.000 0.186 236 G HA3 0.635 4.593 3.960 -0.003 0.000 0.186 236 G C -1.341 173.655 174.900 0.160 0.000 1.260 236 G CA 0.520 45.525 45.100 -0.157 0.000 1.020 236 G HN 2.167 nan 8.290 nan 0.000 0.470 237 Y N -0.789 119.525 120.300 0.023 0.000 2.562 237 Y HA 0.854 5.403 4.550 -0.002 0.000 0.345 237 Y C 0.128 176.047 175.900 0.032 0.000 1.045 237 Y CA -0.755 57.390 58.100 0.075 0.000 1.028 237 Y CB 1.501 40.005 38.460 0.074 0.000 1.297 237 Y HN 0.840 nan 8.280 nan 0.000 0.463 238 S N 0.556 116.336 115.700 0.133 0.000 2.562 238 S HA 0.184 4.652 4.470 -0.003 0.000 0.281 238 S C 1.005 175.621 174.600 0.027 0.000 1.333 238 S CA -0.077 58.152 58.200 0.049 0.000 1.052 238 S CB 0.695 63.972 63.200 0.129 0.000 0.884 238 S HN 1.170 nan 8.310 nan 0.000 0.506 239 V N 3.574 123.352 119.914 -0.226 0.000 3.129 239 V HA 0.121 4.239 4.120 -0.003 0.000 0.259 239 V C 0.987 176.855 176.094 -0.377 0.000 1.116 239 V CA 0.976 63.077 62.300 -0.331 0.000 1.127 239 V CB -1.425 30.068 31.823 -0.551 0.000 0.742 239 V HN 0.944 nan 8.190 nan 0.000 0.474 240 Y N -0.184 120.142 120.300 0.043 0.000 2.506 240 Y HA 0.411 4.959 4.550 -0.003 0.000 0.287 240 Y C 1.448 177.360 175.900 0.020 0.000 1.147 240 Y CA -0.348 57.760 58.100 0.013 0.000 1.241 240 Y CB 0.145 38.587 38.460 -0.029 0.000 1.279 240 Y HN 0.110 nan 8.280 nan 0.000 0.527 241 E N 1.836 122.151 120.200 0.191 0.000 2.290 241 E HA 0.141 4.489 4.350 -0.003 0.000 0.277 241 E C -0.301 176.332 176.600 0.054 0.000 1.035 241 E CA -0.039 56.436 56.400 0.125 0.000 0.873 241 E CB 1.351 31.142 29.700 0.151 0.000 1.029 241 E HN 0.112 nan 8.360 nan 0.000 0.419 242 S N 2.241 117.948 115.700 0.011 0.000 2.584 242 S HA 0.022 4.490 4.470 -0.003 0.000 0.270 242 S C 0.534 175.070 174.600 -0.107 0.000 1.346 242 S CA -0.313 57.860 58.200 -0.045 0.000 1.018 242 S CB 0.705 63.871 63.200 -0.056 0.000 0.899 242 S HN 0.341 nan 8.310 nan 0.000 0.542 243 K N 2.893 123.198 120.400 -0.157 0.000 2.412 243 K HA 0.115 4.433 4.320 -0.003 0.000 0.284 243 K C -2.308 174.063 176.600 -0.381 0.000 1.046 243 K CA -1.371 54.759 56.287 -0.262 0.000 0.999 243 K CB 0.137 32.480 32.500 -0.261 0.000 0.941 243 K HN 0.263 nan 8.250 nan 0.000 0.474 244 P HA -0.002 nan 4.420 nan 0.000 0.275 244 P C 0.135 176.863 177.300 -0.954 0.000 1.228 244 P CA -0.283 62.241 63.100 -0.959 0.000 0.786 244 P CB 1.340 31.988 31.700 -1.754 0.000 0.927 245 S N 1.078 116.395 115.700 -0.637 0.000 2.447 245 S HA -0.158 4.310 4.470 -0.003 0.000 0.233 245 S C 1.567 176.024 174.600 -0.239 0.000 1.006 245 S CA 0.535 58.542 58.200 -0.322 0.000 0.957 245 S CB -1.315 61.804 63.200 -0.134 0.000 0.773 245 S HN 0.704 nan 8.310 nan 0.000 0.507 246 W N 1.805 123.030 121.300 -0.125 0.000 2.421 246 W HA 0.153 4.811 4.660 -0.003 0.000 0.270 246 W C 1.727 178.110 176.519 -0.227 0.000 1.233 246 W CA 0.610 57.878 57.345 -0.129 0.000 1.226 246 W CB -0.741 28.654 29.460 -0.109 0.000 1.121 246 W HN 0.239 nan 8.180 nan 0.000 0.579 247 Q N 1.260 120.729 119.800 -0.552 0.000 2.482 247 Q HA -0.086 4.252 4.340 -0.003 0.000 0.209 247 Q C 2.281 178.110 176.000 -0.286 0.000 0.961 247 Q CA 1.167 56.651 55.803 -0.533 0.000 0.945 247 Q CB -0.199 28.102 28.738 -0.728 0.000 1.012 247 Q HN 0.550 nan 8.270 nan 0.000 0.515 248 S N -0.326 115.256 115.700 -0.197 0.000 2.440 248 S HA -0.119 4.349 4.470 -0.003 0.000 0.238 248 S C 1.863 176.430 174.600 -0.055 0.000 1.010 248 S CA 0.891 59.014 58.200 -0.128 0.000 0.972 248 S CB -0.387 62.757 63.200 -0.094 0.000 0.774 248 S HN 0.263 nan 8.310 nan 0.000 0.501 249 V N 1.603 121.534 119.914 0.029 0.000 2.867 249 V HA 0.060 4.179 4.120 -0.003 0.000 0.260 249 V C 0.664 176.797 176.094 0.065 0.000 1.099 249 V CA 0.955 63.317 62.300 0.102 0.000 1.122 249 V CB -0.314 31.648 31.823 0.232 0.000 0.708 249 V HN 0.524 nan 8.190 nan 0.000 0.490 250 V N 1.652 121.525 119.914 -0.069 0.000 2.267 250 V HA 0.262 4.380 4.120 -0.003 0.000 0.254 250 V C 0.569 176.556 176.094 -0.178 0.000 1.144 250 V CA 0.202 62.378 62.300 -0.207 0.000 0.992 250 V CB 0.313 31.788 31.823 -0.579 0.000 1.199 250 V HN 0.394 nan 8.190 nan 0.000 0.493 251 S N 3.537 119.185 115.700 -0.087 0.000 2.585 251 S HA 0.504 4.972 4.470 -0.003 0.000 0.273 251 S C 1.262 175.818 174.600 -0.072 0.000 1.339 251 S CA 0.693 58.850 58.200 -0.071 0.000 1.028 251 S CB 0.800 63.982 63.200 -0.031 0.000 0.906 251 S HN 1.737 nan 8.310 nan 0.000 0.528 252 G N 1.866 110.628 108.800 -0.063 0.000 2.149 252 G HA2 -0.190 3.768 3.960 -0.003 0.000 0.235 252 G HA3 -0.190 3.768 3.960 -0.003 0.000 0.235 252 G C 0.058 174.934 174.900 -0.040 0.000 1.018 252 G CA 0.333 45.410 45.100 -0.038 0.000 0.728 252 G HN 1.322 nan 8.290 nan 0.000 0.508 253 T N -1.689 112.810 114.554 -0.092 0.000 2.924 253 T HA 0.819 5.167 4.350 -0.003 0.000 0.291 253 T C -2.027 172.579 174.700 -0.156 0.000 1.045 253 T CA -1.263 60.776 62.100 -0.102 0.000 1.015 253 T CB 3.026 71.781 68.868 -0.187 0.000 1.103 253 T HN 0.154 nan 8.240 nan 0.000 0.496 254 P HA 0.282 nan 4.420 nan 0.000 0.273 254 P C 0.692 177.865 177.300 -0.212 0.000 1.250 254 P CA -0.324 62.616 63.100 -0.267 0.000 0.793 254 P CB 0.085 31.491 31.700 -0.490 0.000 1.011 255 G N 1.149 109.850 108.800 -0.166 0.000 3.392 255 G HA2 0.081 4.039 3.960 -0.003 0.000 0.247 255 G HA3 0.081 4.039 3.960 -0.003 0.000 0.247 255 G C 0.333 175.165 174.900 -0.114 0.000 1.161 255 G CA -0.224 44.794 45.100 -0.135 0.000 1.739 255 G HN 0.232 nan 8.290 nan 0.000 0.619 256 R N -0.244 120.187 120.500 -0.115 0.000 2.867 256 R HA 0.415 4.754 4.340 -0.003 0.000 0.268 256 R C -0.461 175.811 176.300 -0.047 0.000 1.014 256 R CA -1.221 54.859 56.100 -0.033 0.000 0.946 256 R CB 0.965 31.316 30.300 0.085 0.000 1.208 256 R HN 0.127 nan 8.270 nan 0.000 0.477 257 R N 2.482 122.981 120.500 -0.002 0.000 2.404 257 R HA 0.131 4.469 4.340 -0.003 0.000 0.315 257 R C -0.560 175.786 176.300 0.076 0.000 1.032 257 R CA 0.163 56.255 56.100 -0.014 0.000 0.992 257 R CB -0.457 29.862 30.300 0.032 0.000 0.959 257 R HN 0.471 nan 8.270 nan 0.000 0.428 258 L N 6.397 127.627 121.223 0.012 0.000 2.350 258 L HA 0.428 4.766 4.340 -0.003 0.000 0.275 258 L C 0.042 177.084 176.870 0.287 0.000 1.099 258 L CA -0.890 54.027 54.840 0.129 0.000 0.808 258 L CB 0.782 42.654 42.059 -0.312 0.000 1.149 258 L HN 0.505 nan 8.230 nan 0.000 0.442 259 L N 1.616 123.095 121.223 0.427 0.000 2.469 259 L HA 0.813 5.151 4.340 -0.003 0.000 0.256 259 L C -2.937 174.061 176.870 0.214 0.000 1.006 259 L CA -1.702 53.329 54.840 0.318 0.000 0.832 259 L CB 1.723 43.885 42.059 0.171 0.000 1.421 259 L HN 0.183 nan 8.230 nan 0.000 0.410 260 P HA 0.246 nan 4.420 nan 0.000 0.277 260 P C -0.827 176.544 177.300 0.119 0.000 1.271 260 P CA -0.073 63.050 63.100 0.038 0.000 0.795 260 P CB 1.090 32.746 31.700 -0.073 0.000 1.101 261 D N -0.570 119.898 120.400 0.114 0.000 2.162 261 D HA 0.081 4.719 4.640 -0.003 0.000 0.205 261 D C 1.029 177.273 176.300 -0.092 0.000 0.964 261 D CA 1.354 55.466 54.000 0.188 0.000 0.847 261 D CB 0.267 41.182 40.800 0.192 0.000 0.988 261 D HN 0.462 nan 8.370 nan 0.000 0.480 262 I N -3.154 117.256 120.570 -0.267 0.000 3.195 262 I HA 0.560 4.728 4.170 -0.003 0.000 0.313 262 I C -1.149 174.738 176.117 -0.383 0.000 1.237 262 I CA -0.814 60.238 61.300 -0.413 0.000 0.963 262 I CB 2.577 40.192 38.000 -0.642 0.000 1.278 262 I HN -0.372 nan 8.210 nan 0.000 0.460 263 S N 0.979 116.371 115.700 -0.514 0.000 2.556 263 S HA 0.839 5.307 4.470 -0.003 0.000 0.271 263 S C -1.239 172.946 174.600 -0.692 0.000 1.135 263 S CA -0.413 57.560 58.200 -0.378 0.000 0.858 263 S CB 1.926 64.985 63.200 -0.235 0.000 1.114 263 S HN 0.555 nan 8.310 nan 0.000 0.468 264 F N 0.291 120.157 119.950 -0.141 0.000 2.824 264 F HA 0.415 4.940 4.527 -0.003 0.000 0.330 264 F C -0.022 175.738 175.800 -0.067 0.000 1.175 264 F CA -1.008 56.890 58.000 -0.170 0.000 0.974 264 F CB 0.473 39.242 39.000 -0.384 0.000 1.430 264 F HN 0.458 nan 8.300 nan 0.000 0.507 265 D N 0.334 120.858 120.400 0.205 0.000 2.583 265 D HA 0.345 4.983 4.640 -0.003 0.000 0.232 265 D C 0.177 176.425 176.300 -0.087 0.000 1.128 265 D CA 1.002 55.047 54.000 0.074 0.000 0.859 265 D CB 1.162 42.029 40.800 0.112 0.000 1.169 265 D HN 0.668 nan 8.370 nan 0.000 0.481 266 A N 3.061 125.752 122.820 -0.215 0.000 2.334 266 A HA 0.494 4.812 4.320 -0.003 0.000 0.184 266 A C 0.742 177.717 177.584 -1.015 0.000 1.594 266 A CA 0.489 52.191 52.037 -0.557 0.000 1.162 266 A CB -0.203 18.457 19.000 -0.568 0.000 1.426 266 A HN 0.682 nan 8.150 nan 0.000 0.494 267 A N 0.593 122.970 122.820 -0.739 0.000 2.511 267 A HA 0.339 4.657 4.320 -0.003 0.000 0.242 267 A C 1.212 178.583 177.584 -0.355 0.000 1.069 267 A CA 0.395 52.053 52.037 -0.631 0.000 0.763 267 A CB 0.280 19.220 19.000 -0.100 0.000 1.001 267 A HN 0.370 nan 8.150 nan 0.000 0.498 268 Q N 2.605 122.266 119.800 -0.232 0.000 2.096 268 Q HA -0.167 4.171 4.340 -0.003 0.000 0.204 268 Q C 1.846 177.787 176.000 -0.098 0.000 0.982 268 Q CA 2.363 58.075 55.803 -0.152 0.000 0.850 268 Q CB -0.575 28.085 28.738 -0.129 0.000 0.901 268 Q HN 0.971 nan 8.270 nan 0.000 0.422 269 G N -0.115 108.650 108.800 -0.058 0.000 2.498 269 G HA2 -0.194 3.765 3.960 -0.003 0.000 0.219 269 G HA3 -0.194 3.765 3.960 -0.003 0.000 0.219 269 G C 1.107 175.956 174.900 -0.084 0.000 1.119 269 G CA 1.443 46.510 45.100 -0.055 0.000 0.766 269 G HN 0.535 nan 8.290 nan 0.000 0.552 270 T N -2.807 111.696 114.554 -0.085 0.000 3.288 270 T HA 0.537 4.885 4.350 -0.003 0.000 0.293 270 T C 1.020 175.770 174.700 0.084 0.000 1.008 270 T CA 0.299 62.379 62.100 -0.034 0.000 0.929 270 T CB 0.873 69.678 68.868 -0.106 0.000 1.152 270 T HN 0.237 nan 8.240 nan 0.000 0.517 271 G N 1.177 109.983 108.800 0.010 0.000 2.508 271 G HA2 0.638 4.597 3.960 -0.003 0.000 0.278 271 G HA3 0.638 4.597 3.960 -0.003 0.000 0.278 271 G C -0.104 174.872 174.900 0.126 0.000 1.389 271 G CA -0.530 44.594 45.100 0.040 0.000 1.050 271 G HN 0.699 nan 8.290 nan 0.000 0.522 272 A N -1.041 121.856 122.820 0.128 0.000 2.310 272 A HA 0.639 4.957 4.320 -0.003 0.000 0.299 272 A C -0.133 177.455 177.584 0.008 0.000 1.147 272 A CA -0.552 51.573 52.037 0.146 0.000 0.818 272 A CB 0.566 19.708 19.000 0.237 0.000 1.096 272 A HN 0.519 nan 8.150 nan 0.000 0.495 273 L N 3.435 124.635 121.223 -0.038 0.000 2.283 273 L HA 0.314 4.652 4.340 -0.003 0.000 0.287 273 L C -0.705 176.077 176.870 -0.148 0.000 1.073 273 L CA -0.156 54.615 54.840 -0.115 0.000 0.822 273 L CB 0.237 42.212 42.059 -0.141 0.000 1.186 273 L HN 0.462 nan 8.230 nan 0.000 0.436 274 I N 3.454 123.924 120.570 -0.168 0.000 2.498 274 I HA 0.242 4.410 4.170 -0.003 0.000 0.290 274 I C -0.277 175.738 176.117 -0.171 0.000 1.032 274 I CA -0.747 60.471 61.300 -0.136 0.000 1.073 274 I CB 1.676 39.642 38.000 -0.056 0.000 1.251 274 I HN 0.356 nan 8.210 nan 0.000 0.426 275 Y N 4.754 125.087 120.300 0.054 0.000 2.537 275 Y HA 0.139 4.687 4.550 -0.003 0.000 0.339 275 Y C 0.907 176.827 175.900 0.034 0.000 1.066 275 Y CA 0.352 58.487 58.100 0.057 0.000 1.357 275 Y CB 0.251 38.764 38.460 0.087 0.000 1.175 275 Y HN 0.510 nan 8.280 nan 0.000 0.525 276 N N 3.103 121.909 118.700 0.177 0.000 2.504 276 N HA 0.148 4.886 4.740 -0.003 0.000 0.280 276 N C -1.344 174.301 175.510 0.226 0.000 1.052 276 N CA -0.624 52.512 53.050 0.143 0.000 0.887 276 N CB 0.378 38.929 38.487 0.107 0.000 1.323 276 N HN 0.707 nan 8.380 nan 0.000 0.509 277 Y N 2.435 122.770 120.300 0.059 0.000 3.305 277 Y HA -0.290 4.259 4.550 -0.002 0.000 0.212 277 Y C 1.458 177.395 175.900 0.061 0.000 1.248 277 Y CA 1.571 59.699 58.100 0.047 0.000 1.359 277 Y CB -1.451 37.026 38.460 0.028 0.000 1.407 277 Y HN 0.971 nan 8.280 nan 0.000 0.572 278 G N -1.452 107.442 108.800 0.157 0.000 2.205 278 G HA2 -0.293 3.666 3.960 -0.003 0.000 0.261 278 G HA3 -0.293 3.666 3.960 -0.003 0.000 0.261 278 G C 0.059 175.089 174.900 0.217 0.000 0.980 278 G CA 0.371 45.561 45.100 0.151 0.000 0.632 278 G HN 0.363 nan 8.290 nan 0.000 0.533 279 Q N -0.341 119.582 119.800 0.206 0.000 2.312 279 Q HA 0.641 4.979 4.340 -0.003 0.000 0.263 279 Q C -0.354 175.714 176.000 0.113 0.000 0.995 279 Q CA -0.921 54.974 55.803 0.154 0.000 0.853 279 Q CB 2.047 30.844 28.738 0.097 0.000 1.300 279 Q HN 0.287 nan 8.270 nan 0.000 0.448 280 L N 2.878 124.122 121.223 0.034 0.000 2.360 280 L HA 0.164 4.502 4.340 -0.003 0.000 0.276 280 L C -0.400 176.418 176.870 -0.087 0.000 1.121 280 L CA 0.780 55.536 54.840 -0.140 0.000 0.845 280 L CB 0.506 42.423 42.059 -0.237 0.000 1.143 280 L HN 0.507 nan 8.230 nan 0.000 0.452 281 Q N 3.445 123.186 119.800 -0.098 0.000 2.413 281 Q HA 0.401 4.739 4.340 -0.003 0.000 0.276 281 Q C -1.309 174.637 176.000 -0.090 0.000 1.099 281 Q CA -0.761 54.998 55.803 -0.074 0.000 0.814 281 Q CB 2.392 31.102 28.738 -0.047 0.000 1.379 281 Q HN 0.543 nan 8.270 nan 0.000 0.436 282 Q N 2.474 122.224 119.800 -0.084 0.000 2.360 282 Q HA 0.473 4.811 4.340 -0.003 0.000 0.254 282 Q C -1.364 174.586 176.000 -0.084 0.000 0.975 282 Q CA -0.118 55.635 55.803 -0.083 0.000 0.912 282 Q CB 0.595 29.280 28.738 -0.088 0.000 1.212 282 Q HN 0.532 nan 8.270 nan 0.000 0.452 283 I N 3.116 123.642 120.570 -0.074 0.000 2.545 283 I HA 0.570 4.738 4.170 -0.003 0.000 0.292 283 I C 0.374 176.431 176.117 -0.099 0.000 1.040 283 I CA -0.814 60.434 61.300 -0.087 0.000 1.068 283 I CB 2.121 40.081 38.000 -0.067 0.000 1.251 283 I HN 0.732 nan 8.210 nan 0.000 0.424 284 G N 2.867 111.571 108.800 -0.160 0.000 3.135 284 G HA2 0.848 4.806 3.960 -0.003 0.000 0.159 284 G HA3 0.848 4.806 3.960 -0.003 0.000 0.159 284 G C -0.242 174.501 174.900 -0.262 0.000 1.244 284 G CA -0.603 44.343 45.100 -0.258 0.000 0.965 284 G HN 1.071 nan 8.290 nan 0.000 0.599 285 G N -2.484 106.001 108.800 -0.525 0.000 2.619 285 G HA2 0.267 4.226 3.960 -0.003 0.000 0.686 285 G HA3 0.267 4.226 3.960 -0.003 0.000 0.686 285 G C 0.805 175.543 174.900 -0.270 0.000 1.256 285 G CA 0.623 45.503 45.100 -0.367 0.000 0.826 285 G HN 1.722 nan 8.290 nan 0.000 0.619 286 T N -1.895 112.680 114.554 0.036 0.000 3.051 286 T HA 0.027 4.375 4.350 -0.003 0.000 0.269 286 T C 2.307 177.058 174.700 0.085 0.000 1.127 286 T CA 2.151 64.313 62.100 0.104 0.000 1.107 286 T CB -0.115 68.885 68.868 0.220 0.000 0.898 286 T HN 0.902 nan 8.240 nan 0.000 0.517 287 S N 0.954 116.709 115.700 0.092 0.000 2.474 287 S HA 0.090 4.558 4.470 -0.003 0.000 0.235 287 S C 1.624 176.246 174.600 0.038 0.000 0.997 287 S CA 0.621 58.878 58.200 0.095 0.000 0.949 287 S CB -0.342 62.924 63.200 0.110 0.000 0.766 287 S HN 0.457 nan 8.310 nan 0.000 0.517 288 L N 1.706 122.911 121.223 -0.029 0.000 2.102 288 L HA 0.308 4.646 4.340 -0.003 0.000 0.202 288 L C 2.284 179.090 176.870 -0.106 0.000 1.076 288 L CA 1.595 56.391 54.840 -0.075 0.000 0.761 288 L CB -1.170 40.821 42.059 -0.113 0.000 0.921 288 L HN 0.169 nan 8.230 nan 0.000 0.444 289 A N -1.041 121.738 122.820 -0.069 0.000 1.908 289 A HA -0.236 4.082 4.320 -0.003 0.000 0.218 289 A C 2.518 180.106 177.584 0.007 0.000 1.181 289 A CA 2.071 54.097 52.037 -0.017 0.000 0.627 289 A CB -1.237 17.802 19.000 0.065 0.000 0.818 289 A HN 0.570 nan 8.150 nan 0.000 0.445 290 S N -0.095 115.636 115.700 0.052 0.000 2.348 290 S HA -0.087 4.382 4.470 -0.003 0.000 0.221 290 S C -0.164 174.463 174.600 0.045 0.000 1.033 290 S CA 1.593 59.855 58.200 0.103 0.000 1.010 290 S CB -0.889 62.388 63.200 0.128 0.000 0.891 290 S HN 0.443 nan 8.310 nan 0.000 0.442 291 P HA -0.022 nan 4.420 nan 0.000 0.218 291 P C 1.438 178.646 177.300 -0.153 0.000 1.149 291 P CA 0.980 64.050 63.100 -0.049 0.000 0.817 291 P CB -0.246 31.443 31.700 -0.018 0.000 0.785 292 I N -1.244 119.161 120.570 -0.274 0.000 2.127 292 I HA -0.258 3.911 4.170 -0.003 0.000 0.241 292 I C 2.487 178.259 176.117 -0.574 0.000 1.075 292 I CA 1.558 62.571 61.300 -0.480 0.000 1.334 292 I CB -0.752 36.801 38.000 -0.745 0.000 1.040 292 I HN -0.143 nan 8.210 nan 0.000 0.405 293 F N 1.299 120.776 119.950 -0.789 0.000 2.095 293 F HA -0.267 4.258 4.527 -0.003 0.000 0.298 293 F C 2.444 178.126 175.800 -0.196 0.000 1.104 293 F CA 1.706 59.327 58.000 -0.632 0.000 1.232 293 F CB -0.164 38.661 39.000 -0.292 0.000 0.987 293 F HN -0.232 nan 8.300 nan 0.000 0.475 294 V N 0.667 120.371 119.914 -0.350 0.000 2.287 294 V HA -0.305 3.813 4.120 -0.003 0.000 0.248 294 V C 2.736 178.682 176.094 -0.246 0.000 1.053 294 V CA 2.091 64.203 62.300 -0.313 0.000 1.027 294 V CB -1.633 30.124 31.823 -0.110 0.000 0.646 294 V HN 0.601 nan 8.190 nan 0.000 0.447 295 G N -0.488 108.198 108.800 -0.191 0.000 2.418 295 G HA2 -0.184 3.775 3.960 -0.003 0.000 0.217 295 G HA3 -0.184 3.775 3.960 -0.003 0.000 0.217 295 G C 1.573 176.396 174.900 -0.127 0.000 1.158 295 G CA 0.903 45.928 45.100 -0.125 0.000 0.771 295 G HN 0.468 nan 8.290 nan 0.000 0.545 296 L N -0.991 120.132 121.223 -0.167 0.000 2.017 296 L HA -0.046 4.292 4.340 -0.003 0.000 0.208 296 L C 2.656 179.495 176.870 -0.051 0.000 1.073 296 L CA 1.147 55.932 54.840 -0.091 0.000 0.745 296 L CB -0.463 41.536 42.059 -0.099 0.000 0.894 296 L HN 0.451 nan 8.230 nan 0.000 0.432 297 W N 1.097 122.147 121.300 -0.417 0.000 2.363 297 W HA -0.210 4.448 4.660 -0.003 0.000 0.296 297 W C 2.364 178.735 176.519 -0.248 0.000 1.212 297 W CA 1.164 58.274 57.345 -0.391 0.000 1.260 297 W CB 0.118 29.071 29.460 -0.845 0.000 1.131 297 W HN 0.179 nan 8.180 nan 0.000 0.530 298 A N 1.133 123.804 122.820 -0.249 0.000 1.972 298 A HA -0.191 4.127 4.320 -0.003 0.000 0.219 298 A C 1.947 179.384 177.584 -0.245 0.000 1.169 298 A CA 1.497 53.370 52.037 -0.274 0.000 0.635 298 A CB -0.722 18.178 19.000 -0.167 0.000 0.810 298 A HN 0.372 nan 8.150 nan 0.000 0.446 299 R N -0.402 119.992 120.500 -0.178 0.000 2.073 299 R HA -0.056 4.282 4.340 -0.003 0.000 0.234 299 R C 1.962 178.148 176.300 -0.190 0.000 1.134 299 R CA 1.534 57.551 56.100 -0.137 0.000 0.952 299 R CB -0.579 29.679 30.300 -0.071 0.000 0.850 299 R HN 0.491 nan 8.270 nan 0.000 0.433 300 L N 0.762 121.832 121.223 -0.255 0.000 2.083 300 L HA -0.192 4.146 4.340 -0.003 0.000 0.209 300 L C 2.670 179.271 176.870 -0.448 0.000 1.083 300 L CA 1.048 55.692 54.840 -0.327 0.000 0.752 300 L CB -0.471 41.396 42.059 -0.319 0.000 0.899 300 L HN 0.233 nan 8.230 nan 0.000 0.433 301 Q N -0.317 119.126 119.800 -0.595 0.000 2.050 301 Q HA -0.171 4.167 4.340 -0.003 0.000 0.202 301 Q C 2.463 178.298 176.000 -0.276 0.000 0.980 301 Q CA 1.730 57.240 55.803 -0.487 0.000 0.840 301 Q CB -0.404 28.033 28.738 -0.503 0.000 0.898 301 Q HN 0.396 nan 8.270 nan 0.000 0.424 302 S N 0.844 116.410 115.700 -0.223 0.000 2.399 302 S HA -0.112 4.356 4.470 -0.003 0.000 0.231 302 S C 1.890 176.415 174.600 -0.125 0.000 1.022 302 S CA 0.973 59.086 58.200 -0.144 0.000 0.983 302 S CB -0.154 62.978 63.200 -0.114 0.000 0.803 302 S HN 0.500 nan 8.310 nan 0.000 0.480 303 A N 1.398 124.135 122.820 -0.139 0.000 2.121 303 A HA 0.031 4.349 4.320 -0.003 0.000 0.218 303 A C 1.369 178.891 177.584 -0.104 0.000 1.154 303 A CA 0.902 52.874 52.037 -0.107 0.000 0.679 303 A CB -0.115 18.822 19.000 -0.105 0.000 0.795 303 A HN 0.464 nan 8.150 nan 0.000 0.458 304 N N -0.361 118.261 118.700 -0.132 0.000 2.351 304 N HA 0.128 4.866 4.740 -0.003 0.000 0.254 304 N C -0.395 175.057 175.510 -0.097 0.000 1.241 304 N CA 0.484 53.468 53.050 -0.111 0.000 0.883 304 N CB 0.742 39.149 38.487 -0.134 0.000 1.202 304 N HN 0.175 nan 8.380 nan 0.000 0.512 305 S N 1.607 117.253 115.700 -0.090 0.000 3.533 305 S HA -0.192 4.277 4.470 -0.003 0.000 0.347 305 S C 0.257 174.812 174.600 -0.076 0.000 1.101 305 S CA 0.459 58.616 58.200 -0.071 0.000 1.009 305 S CB -1.224 61.946 63.200 -0.049 0.000 0.916 305 S HN 0.552 nan 8.310 nan 0.000 0.496 306 N N -1.519 117.114 118.700 -0.111 0.000 2.714 306 N HA -0.205 4.533 4.740 -0.003 0.000 0.250 306 N C 0.788 176.253 175.510 -0.076 0.000 1.117 306 N CA 1.259 54.241 53.050 -0.113 0.000 0.719 306 N CB -1.744 36.694 38.487 -0.082 0.000 1.081 306 N HN 0.991 nan 8.380 nan 0.000 0.557 307 S N -1.456 114.201 115.700 -0.071 0.000 2.556 307 S HA 0.230 4.698 4.470 -0.003 0.000 0.216 307 S C 0.612 175.210 174.600 -0.004 0.000 0.970 307 S CA -0.487 57.696 58.200 -0.028 0.000 0.912 307 S CB 0.335 63.522 63.200 -0.022 0.000 0.790 307 S HN 0.314 nan 8.310 nan 0.000 0.504 308 L N 2.555 123.760 121.223 -0.029 0.000 2.319 308 L HA 0.562 4.900 4.340 -0.003 0.000 0.280 308 L C 1.238 178.195 176.870 0.146 0.000 1.099 308 L CA -0.583 54.294 54.840 0.061 0.000 0.828 308 L CB 0.479 42.537 42.059 -0.002 0.000 1.150 308 L HN 0.298 nan 8.230 nan 0.000 0.442 309 G N 1.924 110.821 108.800 0.162 0.000 2.553 309 G HA2 0.158 4.116 3.960 -0.003 0.000 0.278 309 G HA3 0.158 4.116 3.960 -0.003 0.000 0.278 309 G C -0.626 174.424 174.900 0.250 0.000 1.349 309 G CA -0.572 44.638 45.100 0.183 0.000 1.037 309 G HN 0.438 nan 8.290 nan 0.000 0.508 310 F N 1.891 121.890 119.950 0.083 0.000 2.590 310 F HA 0.256 4.781 4.527 -0.003 0.000 0.389 310 F C -0.918 174.819 175.800 -0.105 0.000 1.049 310 F CA -2.020 56.005 58.000 0.041 0.000 1.199 310 F CB 1.107 40.120 39.000 0.022 0.000 1.058 310 F HN 0.116 nan 8.300 nan 0.000 0.556 311 P HA 0.161 nan 4.420 nan 0.000 0.268 311 P C 0.721 177.389 177.300 -1.054 0.000 1.329 311 P CA 0.650 63.240 63.100 -0.849 0.000 0.899 311 P CB 0.293 31.359 31.700 -1.055 0.000 1.378 312 A N 1.577 123.677 122.820 -1.200 0.000 1.865 312 A HA -0.083 4.235 4.320 -0.003 0.000 0.217 312 A C 2.431 179.452 177.584 -0.938 0.000 1.191 312 A CA 2.170 53.708 52.037 -0.831 0.000 0.623 312 A CB -1.459 17.049 19.000 -0.821 0.000 0.826 312 A HN 0.237 nan 8.150 nan 0.000 0.444 313 A N -0.773 121.233 122.820 -1.357 0.000 1.908 313 A HA -0.097 4.222 4.320 -0.003 0.000 0.218 313 A C 2.456 179.771 177.584 -0.449 0.000 1.181 313 A CA 2.199 53.726 52.037 -0.850 0.000 0.627 313 A CB -0.916 17.757 19.000 -0.544 0.000 0.818 313 A HN 0.460 nan 8.150 nan 0.000 0.445 314 S N -1.010 114.283 115.700 -0.677 0.000 2.382 314 S HA -0.079 4.389 4.470 -0.003 0.000 0.228 314 S C 1.612 175.787 174.600 -0.709 0.000 1.027 314 S CA 1.228 58.876 58.200 -0.921 0.000 0.991 314 S CB -0.567 61.539 63.200 -1.824 0.000 0.823 314 S HN 0.599 nan 8.310 nan 0.000 0.469 315 F N 0.013 119.693 119.950 -0.450 0.000 2.095 315 F HA -0.194 4.331 4.527 -0.003 0.000 0.298 315 F C 2.194 177.792 175.800 -0.337 0.000 1.104 315 F CA 1.186 59.039 58.000 -0.244 0.000 1.232 315 F CB -0.383 38.503 39.000 -0.190 0.000 0.987 315 F HN 0.205 nan 8.300 nan 0.000 0.475 316 Y N 0.217 120.530 120.300 0.022 0.000 2.200 316 Y HA -0.234 4.314 4.550 -0.003 0.000 0.290 316 Y C 2.832 178.701 175.900 -0.051 0.000 1.137 316 Y CA 1.359 59.539 58.100 0.133 0.000 1.163 316 Y CB -0.936 37.759 38.460 0.393 0.000 0.988 316 Y HN 0.043 nan 8.280 nan 0.000 0.518 317 S N -0.389 115.340 115.700 0.048 0.000 2.368 317 S HA -0.160 4.308 4.470 -0.003 0.000 0.224 317 S C 2.264 176.803 174.600 -0.101 0.000 1.029 317 S CA 0.809 59.004 58.200 -0.007 0.000 0.988 317 S CB -0.893 62.302 63.200 -0.008 0.000 0.838 317 S HN 0.323 nan 8.310 nan 0.000 0.462 318 A N 2.020 124.728 122.820 -0.186 0.000 1.855 318 A HA 0.159 4.477 4.320 -0.003 0.000 0.215 318 A C 2.272 179.605 177.584 -0.419 0.000 1.191 318 A CA 1.417 53.269 52.037 -0.309 0.000 0.613 318 A CB -0.831 17.904 19.000 -0.443 0.000 0.829 318 A HN 0.567 nan 8.150 nan 0.000 0.442 319 I N 0.731 120.967 120.570 -0.557 0.000 2.286 319 I HA -0.216 3.952 4.170 -0.003 0.000 0.245 319 I C 2.848 178.492 176.117 -0.789 0.000 1.104 319 I CA 1.425 62.252 61.300 -0.788 0.000 1.397 319 I CB -0.292 36.940 38.000 -1.280 0.000 1.072 319 I HN 0.491 nan 8.210 nan 0.000 0.417 320 S N 0.537 115.772 115.700 -0.775 0.000 2.400 320 S HA -0.185 4.284 4.470 -0.003 0.000 0.232 320 S C 2.014 176.529 174.600 -0.142 0.000 1.025 320 S CA 1.449 59.444 58.200 -0.342 0.000 0.993 320 S CB -0.720 62.478 63.200 -0.005 0.000 0.808 320 S HN 0.554 nan 8.310 nan 0.000 0.478 321 S N 0.088 115.709 115.700 -0.132 0.000 2.524 321 S HA 0.169 4.638 4.470 -0.003 0.000 0.216 321 S C 0.482 175.055 174.600 -0.045 0.000 0.987 321 S CA 0.173 58.347 58.200 -0.044 0.000 0.909 321 S CB -0.172 63.034 63.200 0.009 0.000 0.781 321 S HN 0.456 nan 8.310 nan 0.000 0.521 322 T N 3.208 117.690 114.554 -0.120 0.000 3.428 322 T HA 0.359 4.707 4.350 -0.003 0.000 0.301 322 T C -2.576 172.031 174.700 -0.155 0.000 1.323 322 T CA -0.985 61.054 62.100 -0.100 0.000 1.647 322 T CB 1.546 70.358 68.868 -0.093 0.000 0.871 322 T HN 0.059 nan 8.240 nan 0.000 0.627 323 P HA -0.107 nan 4.420 nan 0.000 0.222 323 P C 1.745 178.976 177.300 -0.114 0.000 1.147 323 P CA 0.826 63.861 63.100 -0.109 0.000 0.790 323 P CB -0.024 31.652 31.700 -0.040 0.000 0.780 324 S N -0.545 115.098 115.700 -0.095 0.000 2.500 324 S HA -0.070 4.398 4.470 -0.003 0.000 0.239 324 S C 1.806 176.315 174.600 -0.151 0.000 0.989 324 S CA 0.656 58.795 58.200 -0.101 0.000 0.951 324 S CB -1.532 61.634 63.200 -0.056 0.000 0.759 324 S HN 0.141 nan 8.310 nan 0.000 0.523 325 L N 1.378 122.494 121.223 -0.179 0.000 2.465 325 L HA 0.183 4.521 4.340 -0.003 0.000 0.224 325 L C 0.808 177.532 176.870 -0.245 0.000 1.145 325 L CA 0.066 54.785 54.840 -0.203 0.000 0.834 325 L CB -0.497 41.412 42.059 -0.249 0.000 0.944 325 L HN 0.419 nan 8.230 nan 0.000 0.451 326 V N -5.332 114.423 119.914 -0.265 0.000 3.074 326 V HA 0.435 4.553 4.120 -0.003 0.000 0.314 326 V C -0.456 175.443 176.094 -0.325 0.000 1.117 326 V CA -0.939 61.196 62.300 -0.276 0.000 1.014 326 V CB 1.867 33.576 31.823 -0.189 0.000 1.057 326 V HN -0.025 nan 8.190 nan 0.000 0.438 327 H N 1.803 120.803 119.070 -0.116 0.000 2.761 327 H HA 0.385 4.939 4.556 -0.003 0.000 0.284 327 H C -0.893 174.421 175.328 -0.024 0.000 1.105 327 H CA -0.141 55.865 56.048 -0.070 0.000 1.352 327 H CB 1.150 30.868 29.762 -0.074 0.000 1.423 327 H HN 0.892 nan 8.280 nan 0.000 0.464 328 D N 3.834 124.291 120.400 0.096 0.000 2.338 328 D HA 0.042 4.680 4.640 -0.003 0.000 0.255 328 D C -0.188 176.150 176.300 0.063 0.000 1.237 328 D CA -0.278 53.758 54.000 0.060 0.000 0.883 328 D CB 0.654 41.489 40.800 0.058 0.000 1.087 328 D HN 0.122 nan 8.370 nan 0.000 0.485 329 V N 5.561 125.488 119.914 0.022 0.000 2.555 329 V HA 0.117 4.235 4.120 -0.003 0.000 0.286 329 V C 1.361 177.453 176.094 -0.004 0.000 1.044 329 V CA 0.294 62.605 62.300 0.019 0.000 1.026 329 V CB 1.225 33.041 31.823 -0.011 0.000 0.981 329 V HN 0.589 nan 8.190 nan 0.000 0.480 330 K N 1.914 122.322 120.400 0.013 0.000 2.464 330 K HA 0.199 4.517 4.320 -0.003 0.000 0.206 330 K C 0.501 177.103 176.600 0.005 0.000 1.186 330 K CA 0.109 56.399 56.287 0.005 0.000 0.990 330 K CB 1.098 33.608 32.500 0.017 0.000 1.003 330 K HN 0.571 nan 8.250 nan 0.000 0.562 331 S N 0.330 116.037 115.700 0.012 0.000 2.502 331 S HA 0.713 5.181 4.470 -0.003 0.000 0.304 331 S C -0.305 174.309 174.600 0.023 0.000 1.097 331 S CA 0.020 58.227 58.200 0.013 0.000 1.045 331 S CB 1.377 64.583 63.200 0.010 0.000 1.019 331 S HN 0.472 nan 8.310 nan 0.000 0.481 332 G N 3.197 112.007 108.800 0.016 0.000 2.408 332 G HA2 0.077 4.035 3.960 -0.003 0.000 0.682 332 G HA3 0.077 4.035 3.960 -0.003 0.000 0.682 332 G C -1.511 173.393 174.900 0.006 0.000 1.303 332 G CA -0.417 44.696 45.100 0.021 0.000 0.966 332 G HN 1.253 nan 8.290 nan 0.000 0.560 333 N N -0.984 117.714 118.700 -0.002 0.000 2.494 333 N HA 0.481 5.220 4.740 -0.003 0.000 0.270 333 N C -0.490 174.992 175.510 -0.047 0.000 1.285 333 N CA -0.435 52.603 53.050 -0.020 0.000 0.812 333 N CB 1.912 40.383 38.487 -0.026 0.000 1.557 333 N HN 0.890 nan 8.380 nan 0.000 0.487 334 N N -0.441 118.211 118.700 -0.080 0.000 2.401 334 N HA 0.246 4.984 4.740 -0.003 0.000 0.264 334 N C -0.096 175.285 175.510 -0.215 0.000 1.238 334 N CA -0.375 52.592 53.050 -0.139 0.000 0.889 334 N CB 0.590 39.001 38.487 -0.126 0.000 1.196 334 N HN 0.687 nan 8.380 nan 0.000 0.511 335 G N -0.628 108.079 108.800 -0.155 0.000 3.211 335 G HA2 0.531 4.489 3.960 -0.003 0.000 0.167 335 G HA3 0.531 4.489 3.960 -0.003 0.000 0.167 335 G C -1.947 173.083 174.900 0.218 0.000 1.212 335 G CA -0.524 44.534 45.100 -0.070 0.000 0.928 335 G HN 0.203 nan 8.290 nan 0.000 0.607 336 Y N -1.710 118.729 120.300 0.231 0.000 2.581 336 Y HA 0.459 5.008 4.550 -0.002 0.000 0.337 336 Y C 0.550 176.599 175.900 0.249 0.000 1.108 336 Y CA 0.130 58.351 58.100 0.201 0.000 1.033 336 Y CB 1.840 40.419 38.460 0.198 0.000 1.318 336 Y HN 1.599 nan 8.280 nan 0.000 0.459 337 G N 1.981 110.399 108.800 -0.636 0.000 2.179 337 G HA2 0.078 4.037 3.960 -0.003 0.000 0.257 337 G HA3 0.078 4.037 3.960 -0.003 0.000 0.257 337 G C 1.040 175.840 174.900 -0.167 0.000 1.010 337 G CA 1.214 46.087 45.100 -0.378 0.000 0.736 337 G HN 2.212 nan 8.290 nan 0.000 0.513 338 G N -2.771 105.917 108.800 -0.187 0.000 2.195 338 G HA2 -0.233 3.725 3.960 -0.003 0.000 0.246 338 G HA3 -0.233 3.725 3.960 -0.003 0.000 0.246 338 G C 0.386 175.111 174.900 -0.293 0.000 0.984 338 G CA 0.758 45.702 45.100 -0.260 0.000 0.633 338 G HN 1.228 nan 8.290 nan 0.000 0.525 339 Y N 0.260 120.582 120.300 0.037 0.000 2.480 339 Y HA 0.579 5.127 4.550 -0.002 0.000 0.323 339 Y C 1.179 177.057 175.900 -0.035 0.000 1.267 339 Y CA 0.403 58.565 58.100 0.103 0.000 1.336 339 Y CB 1.470 40.098 38.460 0.281 0.000 1.361 339 Y HN 1.188 nan 8.280 nan 0.000 0.518 340 G N -0.534 108.230 108.800 -0.061 0.000 2.592 340 G HA2 -0.181 3.777 3.960 -0.003 0.000 0.684 340 G HA3 -0.181 3.777 3.960 -0.003 0.000 0.684 340 G C -1.842 172.722 174.900 -0.560 0.000 1.291 340 G CA -1.306 43.424 45.100 -0.618 0.000 0.891 340 G HN 0.507 nan 8.290 nan 0.000 0.544 341 Y N 0.721 120.811 120.300 -0.351 0.000 2.307 341 Y HA 0.517 5.065 4.550 -0.003 0.000 0.324 341 Y C 1.091 176.940 175.900 -0.085 0.000 1.238 341 Y CA -0.550 57.455 58.100 -0.157 0.000 1.280 341 Y CB 1.148 39.548 38.460 -0.100 0.000 1.248 341 Y HN 0.497 nan 8.280 nan 0.000 0.508 342 N N 0.921 119.710 118.700 0.148 0.000 2.405 342 N HA 0.517 5.255 4.740 -0.003 0.000 0.299 342 N C -0.623 174.914 175.510 0.045 0.000 1.075 342 N CA -0.592 52.497 53.050 0.064 0.000 0.884 342 N CB 1.861 40.377 38.487 0.049 0.000 1.194 342 N HN 0.742 nan 8.380 nan 0.000 0.491 343 A N 0.646 123.466 122.820 -0.001 0.000 2.406 343 A HA 0.680 4.998 4.320 -0.003 0.000 0.243 343 A C 0.733 178.304 177.584 -0.021 0.000 1.082 343 A CA 0.377 52.390 52.037 -0.040 0.000 0.786 343 A CB 0.073 19.048 19.000 -0.041 0.000 1.029 343 A HN 0.735 nan 8.150 nan 0.000 0.495 344 G N -1.145 107.631 108.800 -0.040 0.000 2.554 344 G HA2 0.498 4.456 3.960 -0.003 0.000 0.306 344 G HA3 0.498 4.456 3.960 -0.003 0.000 0.306 344 G C -0.666 174.226 174.900 -0.014 0.000 1.320 344 G CA -0.159 44.934 45.100 -0.013 0.000 0.800 344 G HN 0.782 nan 8.290 nan 0.000 0.481 345 T N 1.060 115.621 114.554 0.011 0.000 2.902 345 T HA 0.464 4.812 4.350 -0.003 0.000 0.301 345 T C 1.142 175.865 174.700 0.039 0.000 1.012 345 T CA 1.827 63.944 62.100 0.029 0.000 1.151 345 T CB 0.236 69.127 68.868 0.039 0.000 0.946 345 T HN 2.168 nan 8.240 nan 0.000 0.542 346 G N 2.841 111.685 108.800 0.073 0.000 2.562 346 G HA2 -0.254 3.705 3.960 -0.003 0.000 0.250 346 G HA3 -0.254 3.705 3.960 -0.003 0.000 0.250 346 G C -0.292 174.607 174.900 -0.002 0.000 1.269 346 G CA -0.174 45.016 45.100 0.149 0.000 0.919 346 G HN 0.917 nan 8.290 nan 0.000 0.574 347 W N 2.804 123.857 121.300 -0.411 0.000 2.264 347 W HA 0.457 5.115 4.660 -0.003 0.000 0.331 347 W C 0.543 176.760 176.519 -0.503 0.000 1.364 347 W CA 0.978 57.851 57.345 -0.787 0.000 1.253 347 W CB 0.318 28.944 29.460 -1.391 0.000 1.215 347 W HN 0.914 nan 8.180 nan 0.000 0.561 348 D N 2.302 122.107 120.400 -0.991 0.000 2.552 348 D HA 0.180 4.818 4.640 -0.003 0.000 0.239 348 D C -0.101 175.379 176.300 -1.366 0.000 1.139 348 D CA -0.673 52.855 54.000 -0.787 0.000 0.914 348 D CB 0.523 41.105 40.800 -0.364 0.000 1.461 348 D HN 0.416 nan 8.370 nan 0.000 0.462 349 Y N -0.689 119.214 120.300 -0.662 0.000 2.293 349 Y HA 0.069 4.617 4.550 -0.003 0.000 0.291 349 Y C -0.919 174.687 175.900 -0.490 0.000 1.137 349 Y CA 0.847 58.558 58.100 -0.648 0.000 1.202 349 Y CB -1.136 36.819 38.460 -0.843 0.000 0.990 349 Y HN 0.375 nan 8.280 nan 0.000 0.537 350 P HA -0.103 nan 4.420 nan 0.000 0.217 350 P C 1.142 178.310 177.300 -0.219 0.000 1.151 350 P CA 2.382 65.393 63.100 -0.149 0.000 0.828 350 P CB 0.067 31.718 31.700 -0.082 0.000 0.788 351 T N -6.889 107.438 114.554 -0.379 0.000 3.087 351 T HA 0.511 4.859 4.350 -0.003 0.000 0.283 351 T C 1.150 175.509 174.700 -0.568 0.000 0.956 351 T CA 0.299 62.184 62.100 -0.358 0.000 0.894 351 T CB -0.201 68.522 68.868 -0.243 0.000 1.160 351 T HN 0.240 nan 8.240 nan 0.000 0.532 352 G N 1.478 109.660 108.800 -1.030 0.000 2.583 352 G HA2 -0.322 3.636 3.960 -0.003 0.000 0.292 352 G HA3 -0.322 3.636 3.960 -0.003 0.000 0.292 352 G C 0.413 174.599 174.900 -1.191 0.000 1.203 352 G CA 0.273 44.449 45.100 -1.541 0.000 0.987 352 G HN 0.475 nan 8.290 nan 0.000 0.554 353 W N 2.308 123.277 121.300 -0.551 0.000 2.937 353 W HA 0.390 5.049 4.660 -0.003 0.000 0.245 353 W C 1.813 178.126 176.519 -0.343 0.000 1.306 353 W CA 1.301 58.432 57.345 -0.357 0.000 1.470 353 W CB -0.135 29.128 29.460 -0.329 0.000 1.132 353 W HN 1.700 nan 8.180 nan 0.000 0.675 354 G N 0.332 109.009 108.800 -0.205 0.000 2.545 354 G HA2 -0.196 3.762 3.960 -0.003 0.000 0.216 354 G HA3 -0.196 3.762 3.960 -0.003 0.000 0.216 354 G C -0.137 174.540 174.900 -0.373 0.000 1.314 354 G CA -0.446 44.527 45.100 -0.212 0.000 0.906 354 G HN 0.324 nan 8.290 nan 0.000 0.563 355 S N -0.575 114.921 115.700 -0.340 0.000 2.616 355 S HA 0.760 5.228 4.470 -0.003 0.000 0.277 355 S C 0.286 174.675 174.600 -0.352 0.000 1.234 355 S CA -0.696 57.113 58.200 -0.651 0.000 1.028 355 S CB 1.535 64.508 63.200 -0.379 0.000 0.988 355 S HN 0.939 nan 8.310 nan 0.000 0.522 356 L N 1.897 122.932 121.223 -0.313 0.000 2.350 356 L HA 0.374 4.712 4.340 -0.003 0.000 0.275 356 L C 0.302 177.220 176.870 0.081 0.000 1.099 356 L CA -0.558 54.254 54.840 -0.047 0.000 0.808 356 L CB 0.595 42.742 42.059 0.146 0.000 1.149 356 L HN 0.727 nan 8.230 nan 0.000 0.442 357 D N 3.194 123.550 120.400 -0.073 0.000 2.428 357 D HA 0.126 4.764 4.640 -0.003 0.000 0.221 357 D C 0.938 177.255 176.300 0.028 0.000 1.123 357 D CA -0.348 53.619 54.000 -0.056 0.000 0.869 357 D CB 1.058 41.706 40.800 -0.253 0.000 1.032 357 D HN 0.299 nan 8.370 nan 0.000 0.506 358 I N 3.062 123.700 120.570 0.113 0.000 2.252 358 I HA -0.194 3.975 4.170 -0.003 0.000 0.245 358 I C 2.306 178.458 176.117 0.057 0.000 1.102 358 I CA 0.749 62.113 61.300 0.107 0.000 1.385 358 I CB -1.229 36.855 38.000 0.140 0.000 1.064 358 I HN 0.427 nan 8.210 nan 0.000 0.414 359 A N 0.811 123.660 122.820 0.048 0.000 1.933 359 A HA -0.201 4.117 4.320 -0.003 0.000 0.218 359 A C 2.348 179.942 177.584 0.018 0.000 1.175 359 A CA 1.412 53.466 52.037 0.028 0.000 0.628 359 A CB -0.422 18.595 19.000 0.028 0.000 0.814 359 A HN 0.358 nan 8.150 nan 0.000 0.444 360 K N -0.949 119.454 120.400 0.006 0.000 2.057 360 K HA -0.065 4.253 4.320 -0.003 0.000 0.206 360 K C 1.903 178.517 176.600 0.024 0.000 1.050 360 K CA 1.248 57.537 56.287 0.004 0.000 0.935 360 K CB -0.337 32.142 32.500 -0.035 0.000 0.715 360 K HN 0.387 nan 8.250 nan 0.000 0.439 361 L N 1.478 122.701 121.223 0.001 0.000 2.046 361 L HA -0.172 4.166 4.340 -0.003 0.000 0.208 361 L C 1.934 178.804 176.870 -0.000 0.000 1.077 361 L CA 1.794 56.624 54.840 -0.016 0.000 0.747 361 L CB -0.531 41.515 42.059 -0.021 0.000 0.896 361 L HN 0.057 nan 8.230 nan 0.000 0.432 362 S N 0.196 115.896 115.700 0.000 0.000 2.359 362 S HA -0.184 4.284 4.470 -0.003 0.000 0.224 362 S C 2.142 176.746 174.600 0.007 0.000 1.035 362 S CA 1.122 59.313 58.200 -0.016 0.000 1.018 362 S CB -1.057 62.130 63.200 -0.022 0.000 0.876 362 S HN 0.619 nan 8.310 nan 0.000 0.448 363 A N 0.840 123.677 122.820 0.029 0.000 1.902 363 A HA -0.081 4.238 4.320 -0.003 0.000 0.217 363 A C 1.989 179.602 177.584 0.048 0.000 1.181 363 A CA 1.513 53.566 52.037 0.028 0.000 0.623 363 A CB -1.059 17.957 19.000 0.027 0.000 0.818 363 A HN 0.570 nan 8.150 nan 0.000 0.443 364 Y N 0.476 120.757 120.300 -0.032 0.000 2.128 364 Y HA -0.219 4.329 4.550 -0.003 0.000 0.284 364 Y C 2.045 177.948 175.900 0.004 0.000 1.154 364 Y CA 2.048 60.143 58.100 -0.008 0.000 1.149 364 Y CB -0.209 38.251 38.460 -0.001 0.000 0.976 364 Y HN 0.272 nan 8.280 nan 0.000 0.505 365 I N -0.091 120.570 120.570 0.152 0.000 2.286 365 I HA -0.311 3.857 4.170 -0.003 0.000 0.248 365 I C 2.682 178.800 176.117 0.001 0.000 1.115 365 I CA 1.507 62.854 61.300 0.078 0.000 1.392 365 I CB -0.441 37.534 38.000 -0.041 0.000 1.065 365 I HN 0.177 nan 8.210 nan 0.000 0.418 366 R N 0.507 120.994 120.500 -0.021 0.000 2.096 366 R HA -0.135 4.204 4.340 -0.003 0.000 0.235 366 R C 2.402 178.668 176.300 -0.057 0.000 1.127 366 R CA 1.733 57.812 56.100 -0.034 0.000 0.968 366 R CB -0.004 30.278 30.300 -0.030 0.000 0.861 366 R HN 0.237 nan 8.270 nan 0.000 0.440 367 S N 0.321 115.962 115.700 -0.097 0.000 2.395 367 S HA 0.029 4.498 4.470 -0.003 0.000 0.225 367 S C 1.126 175.629 174.600 -0.162 0.000 1.027 367 S CA 0.918 59.038 58.200 -0.133 0.000 0.965 367 S CB 0.059 63.155 63.200 -0.173 0.000 0.812 367 S HN 0.444 nan 8.310 nan 0.000 0.482 368 N N -0.055 118.513 118.700 -0.220 0.000 2.193 368 N HA 0.247 4.985 4.740 -0.003 0.000 0.210 368 N C 0.840 176.321 175.510 -0.048 0.000 1.215 368 N CA 0.678 53.599 53.050 -0.216 0.000 0.901 368 N CB 1.120 39.293 38.487 -0.523 0.000 1.060 368 N HN 0.396 nan 8.380 nan 0.000 0.508 369 G N 1.290 110.103 108.800 0.021 0.000 2.796 369 G HA2 -0.219 3.739 3.960 -0.003 0.000 0.226 369 G HA3 -0.219 3.739 3.960 -0.003 0.000 0.226 369 G C -0.988 174.096 174.900 0.306 0.000 1.381 369 G CA -0.384 44.783 45.100 0.112 0.000 0.867 369 G HN 0.182 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 4.525 4.527 -0.003 0.000 0.279 370 F CA 0.000 58.022 58.000 0.037 0.000 1.383 370 F CB 0.000 39.044 39.000 0.073 0.000 1.145 370 F HN 0.000 nan 8.300 nan 0.000 0.574