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 2y4f_1_A DATA FIRST_RESID 5 DATA SEQUENCE SAPGTLSPDA RNEKQPFYGE HQAGILTPQQ AAMMLVAFDV LASDKADLER DATA SEQUENCE LFRLLTQRFA FLTQGGAAPE TPNPRLPPLD SGILGGYIAP DNLTITLSVG DATA SEQUENCE HSLFDERFGL APQMPKKLQK MTRFPNDSLD AALCHGDVLL QICANTQDTV DATA SEQUENCE IHALRDIIKH TPDLLSVRWK REGFISDHAA RSKGKETPIN LLGFKDGTAN DATA SEQUENCE PDSQNDKLMQ KVVWVTADQQ EPAWTIGGSY QAVRLIQFRV EFWDRTPLKE DATA SEQUENCE QQTIFGRDKQ TGAPLGMQHE HDVPDYASDP EGKVIALDSH IRLANPRTAE DATA SEQUENCE SESSLMLRRG YSYSLGVTNS GQLDMGLLFV CYQHDLEKGF LTVQKRLNGE DATA SEQUENCE ALEEYVKPIG GGYFFALPGV KDANDYFGSA LLRV 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 5 S HA 0.000 nan 4.470 nan 0.000 0.327 5 S C 0.000 174.642 174.600 0.070 0.000 1.055 5 S CA 0.000 58.289 58.200 0.148 0.000 1.107 5 S CB 0.000 63.345 63.200 0.242 0.000 0.593 6 A N 2.360 125.216 122.820 0.060 0.000 2.498 6 A HA 0.597 4.920 4.320 0.005 0.000 0.239 6 A C -1.195 176.400 177.584 0.018 0.000 1.068 6 A CA -0.999 51.055 52.037 0.029 0.000 0.766 6 A CB -0.418 18.595 19.000 0.022 0.000 1.003 6 A HN 0.723 nan 8.150 nan 0.000 0.497 7 P HA 0.183 nan 4.420 nan 0.000 0.249 7 P C 0.740 178.046 177.300 0.010 0.000 1.229 7 P CA 1.173 64.275 63.100 0.004 0.000 0.788 7 P CB -0.206 31.495 31.700 0.001 0.000 1.072 8 G N 0.143 108.949 108.800 0.010 0.000 2.710 8 G HA2 -0.014 3.950 3.960 0.005 0.000 0.668 8 G HA3 -0.014 3.950 3.960 0.005 0.000 0.668 8 G C -0.541 174.364 174.900 0.008 0.000 1.320 8 G CA -0.315 44.792 45.100 0.012 0.000 0.860 8 G HN 0.486 nan 8.290 nan 0.000 0.538 9 T N -2.202 112.359 114.554 0.012 0.000 2.901 9 T HA 0.808 5.161 4.350 0.005 0.000 0.293 9 T C -0.296 174.418 174.700 0.024 0.000 1.084 9 T CA -0.805 61.304 62.100 0.015 0.000 1.008 9 T CB 2.155 71.028 68.868 0.010 0.000 1.170 9 T HN 1.075 nan 8.240 nan 0.000 0.509 10 L N 1.162 122.406 121.223 0.034 0.000 2.341 10 L HA 0.652 4.995 4.340 0.005 0.000 0.267 10 L C 0.395 177.286 176.870 0.034 0.000 1.009 10 L CA -1.137 53.724 54.840 0.034 0.000 0.819 10 L CB 2.309 44.393 42.059 0.042 0.000 1.323 10 L HN 0.835 nan 8.230 nan 0.000 0.425 11 S N 1.322 117.037 115.700 0.025 0.000 2.565 11 S HA 0.274 4.747 4.470 0.005 0.000 0.276 11 S C -1.811 172.805 174.600 0.027 0.000 1.326 11 S CA -1.140 57.072 58.200 0.020 0.000 1.045 11 S CB 1.066 64.271 63.200 0.009 0.000 0.918 11 S HN 0.355 nan 8.310 nan 0.000 0.505 12 P HA -0.001 nan 4.420 nan 0.000 0.230 12 P C 0.401 177.714 177.300 0.022 0.000 1.158 12 P CA 0.627 63.746 63.100 0.032 0.000 0.769 12 P CB 0.011 31.732 31.700 0.035 0.000 0.807 13 D N -1.022 119.387 120.400 0.016 0.000 2.360 13 D HA 0.054 4.697 4.640 0.005 0.000 0.210 13 D C 0.909 177.218 176.300 0.014 0.000 1.047 13 D CA -0.043 53.964 54.000 0.012 0.000 0.854 13 D CB -0.920 39.884 40.800 0.007 0.000 0.936 13 D HN -0.039 nan 8.370 nan 0.000 0.514 14 A N 1.085 123.915 122.820 0.017 0.000 2.958 14 A HA 0.116 4.439 4.320 0.005 0.000 0.247 14 A C 1.743 179.340 177.584 0.022 0.000 1.679 14 A CA -0.303 51.745 52.037 0.018 0.000 1.345 14 A CB -1.032 17.979 19.000 0.019 0.000 1.013 14 A HN 0.147 nan 8.150 nan 0.000 0.641 15 R N 0.637 121.152 120.500 0.024 0.000 2.119 15 R HA -0.157 4.186 4.340 0.005 0.000 0.246 15 R C 0.412 176.743 176.300 0.053 0.000 1.146 15 R CA 1.819 57.939 56.100 0.034 0.000 0.962 15 R CB -0.003 30.322 30.300 0.041 0.000 0.863 15 R HN 0.635 nan 8.270 nan 0.000 0.442 16 N N 0.831 119.563 118.700 0.053 0.000 2.320 16 N HA -0.006 4.737 4.740 0.005 0.000 0.237 16 N C -0.873 174.666 175.510 0.047 0.000 1.129 16 N CA 0.111 53.202 53.050 0.069 0.000 0.854 16 N CB 0.789 39.309 38.487 0.055 0.000 1.083 16 N HN 0.340 nan 8.380 nan 0.000 0.504 17 E N 1.052 121.273 120.200 0.034 0.000 2.249 17 E HA 0.239 4.593 4.350 0.005 0.000 0.280 17 E C -0.613 176.003 176.600 0.026 0.000 1.016 17 E CA -0.332 56.085 56.400 0.029 0.000 0.830 17 E CB 1.068 30.783 29.700 0.025 0.000 1.081 17 E HN -0.034 nan 8.360 nan 0.000 0.395 18 K N 2.518 122.936 120.400 0.031 0.000 2.281 18 K HA 0.358 4.681 4.320 0.005 0.000 0.242 18 K C -0.874 175.750 176.600 0.040 0.000 0.971 18 K CA -0.994 55.312 56.287 0.032 0.000 0.834 18 K CB 1.646 34.171 32.500 0.041 0.000 1.181 18 K HN 0.370 nan 8.250 nan 0.000 0.435 19 Q N 1.889 121.717 119.800 0.047 0.000 2.340 19 Q HA 0.344 4.687 4.340 0.005 0.000 0.268 19 Q C -2.516 173.539 176.000 0.091 0.000 1.031 19 Q CA -2.294 53.546 55.803 0.061 0.000 0.804 19 Q CB 1.624 30.395 28.738 0.056 0.000 1.286 19 Q HN 0.394 nan 8.270 nan 0.000 0.448 20 P HA -0.018 nan 4.420 nan 0.000 0.263 20 P C 0.100 177.477 177.300 0.129 0.000 1.195 20 P CA 0.101 63.272 63.100 0.118 0.000 0.762 20 P CB 0.308 32.055 31.700 0.078 0.000 0.799 21 F N 4.228 124.181 119.950 0.005 0.000 2.219 21 F HA 0.066 4.596 4.527 0.006 0.000 0.294 21 F C 0.431 176.118 175.800 -0.188 0.000 1.086 21 F CA 0.531 58.456 58.000 -0.125 0.000 1.330 21 F CB -0.361 38.489 39.000 -0.251 0.000 1.047 21 F HN 0.123 nan 8.300 nan 0.000 0.495 22 Y N 0.480 120.590 120.300 -0.317 0.000 2.316 22 Y HA 0.563 5.117 4.550 0.005 0.000 0.324 22 Y C 0.845 176.577 175.900 -0.279 0.000 1.267 22 Y CA 0.035 57.879 58.100 -0.427 0.000 1.311 22 Y CB 0.724 39.064 38.460 -0.200 0.000 1.267 22 Y HN 0.223 nan 8.280 nan 0.000 0.516 23 G N 0.293 109.019 108.800 -0.124 0.000 2.356 23 G HA2 -0.038 3.925 3.960 0.005 0.000 0.300 23 G HA3 -0.038 3.925 3.960 0.005 0.000 0.300 23 G C -0.012 174.735 174.900 -0.255 0.000 1.331 23 G CA -0.409 44.595 45.100 -0.160 0.000 0.905 23 G HN 0.562 nan 8.290 nan 0.000 0.587 24 E N -0.911 119.077 120.200 -0.353 0.000 2.118 24 E HA -0.132 4.221 4.350 0.005 0.000 0.195 24 E C 0.326 176.474 176.600 -0.755 0.000 0.992 24 E CA 1.154 57.204 56.400 -0.583 0.000 0.804 24 E CB -0.035 29.192 29.700 -0.789 0.000 0.741 24 E HN 0.476 nan 8.360 nan 0.000 0.458 25 H N -0.553 118.277 119.070 -0.399 0.000 2.731 25 H HA 0.311 4.870 4.556 0.005 0.000 0.368 25 H C -0.374 174.803 175.328 -0.251 0.000 1.168 25 H CA -0.718 55.035 56.048 -0.492 0.000 1.181 25 H CB 1.130 30.323 29.762 -0.949 0.000 1.743 25 H HN 0.097 nan 8.280 nan 0.000 0.547 26 Q N 0.227 120.028 119.800 0.001 0.000 2.382 26 Q HA 0.526 4.869 4.340 0.005 0.000 0.229 26 Q C -0.030 176.007 176.000 0.063 0.000 1.006 26 Q CA -0.631 55.182 55.803 0.017 0.000 0.916 26 Q CB 1.189 29.992 28.738 0.108 0.000 1.235 26 Q HN 0.673 nan 8.270 nan 0.000 0.512 27 A N -0.171 122.682 122.820 0.055 0.000 2.257 27 A HA 0.607 4.931 4.320 0.005 0.000 0.289 27 A C 0.866 178.478 177.584 0.047 0.000 1.095 27 A CA 0.388 52.464 52.037 0.065 0.000 0.836 27 A CB 0.170 19.214 19.000 0.073 0.000 1.111 27 A HN 0.927 nan 8.150 nan 0.000 0.497 28 G N -1.158 107.658 108.800 0.026 0.000 2.175 28 G HA2 -0.226 3.737 3.960 0.005 0.000 0.244 28 G HA3 -0.226 3.737 3.960 0.005 0.000 0.244 28 G C 0.615 175.468 174.900 -0.078 0.000 0.982 28 G CA 0.657 45.762 45.100 0.008 0.000 0.641 28 G HN 0.603 nan 8.290 nan 0.000 0.527 29 I N -0.433 120.027 120.570 -0.183 0.000 2.962 29 I HA 0.266 4.439 4.170 0.005 0.000 0.246 29 I C 2.366 178.323 176.117 -0.267 0.000 1.091 29 I CA 0.627 61.628 61.300 -0.498 0.000 1.469 29 I CB -0.173 37.463 38.000 -0.608 0.000 1.324 29 I HN 0.098 nan 8.210 nan 0.000 0.461 30 L N 0.173 121.339 121.223 -0.095 0.000 2.554 30 L HA 0.139 4.482 4.340 0.005 0.000 0.225 30 L C 0.413 177.289 176.870 0.010 0.000 1.104 30 L CA 0.042 54.861 54.840 -0.036 0.000 0.866 30 L CB -0.351 41.744 42.059 0.060 0.000 1.047 30 L HN 0.136 nan 8.230 nan 0.000 0.468 31 T N 2.345 116.912 114.554 0.021 0.000 2.871 31 T HA 0.065 4.418 4.350 0.005 0.000 0.296 31 T C -2.162 172.560 174.700 0.036 0.000 0.998 31 T CA -0.746 61.376 62.100 0.037 0.000 1.162 31 T CB 0.265 69.160 68.868 0.044 0.000 0.947 31 T HN -0.072 nan 8.240 nan 0.000 0.536 32 P HA -0.004 nan 4.420 nan 0.000 0.269 32 P C -0.138 177.194 177.300 0.053 0.000 1.205 32 P CA 0.026 63.146 63.100 0.034 0.000 0.780 32 P CB 0.378 32.096 31.700 0.030 0.000 0.858 33 Q N 1.464 121.290 119.800 0.043 0.000 2.295 33 Q HA 0.121 4.464 4.340 0.005 0.000 0.259 33 Q C -0.097 175.966 176.000 0.105 0.000 0.976 33 Q CA -0.210 55.639 55.803 0.076 0.000 0.923 33 Q CB 0.500 29.206 28.738 -0.053 0.000 1.185 33 Q HN 0.359 nan 8.270 nan 0.000 0.410 34 Q N 0.563 120.474 119.800 0.184 0.000 2.318 34 Q HA 0.278 4.621 4.340 0.005 0.000 0.222 34 Q C 0.671 176.828 176.000 0.261 0.000 1.003 34 Q CA 0.125 56.030 55.803 0.169 0.000 0.936 34 Q CB 0.500 29.314 28.738 0.128 0.000 1.204 34 Q HN 0.785 nan 8.270 nan 0.000 0.524 35 A N 0.182 123.124 122.820 0.203 0.000 2.014 35 A HA 0.320 4.643 4.320 0.005 0.000 0.218 35 A C 0.635 178.423 177.584 0.341 0.000 1.163 35 A CA 1.174 53.357 52.037 0.243 0.000 0.652 35 A CB -0.150 18.944 19.000 0.158 0.000 0.808 35 A HN 0.625 nan 8.150 nan 0.000 0.449 36 A N -0.719 122.244 122.820 0.238 0.000 2.365 36 A HA 0.759 5.082 4.320 0.005 0.000 0.318 36 A C -0.486 177.061 177.584 -0.063 0.000 1.091 36 A CA -0.454 51.669 52.037 0.144 0.000 0.763 36 A CB 1.018 20.066 19.000 0.081 0.000 1.248 36 A HN 0.437 nan 8.150 nan 0.000 0.442 37 M N 2.589 122.049 119.600 -0.234 0.000 2.631 37 M HA 0.790 5.273 4.480 0.005 0.000 0.288 37 M C -1.828 174.333 176.300 -0.231 0.000 1.260 37 M CA -0.853 54.179 55.300 -0.448 0.000 0.842 37 M CB 2.194 34.094 32.600 -1.167 0.000 1.743 37 M HN 0.875 nan 8.290 nan 0.000 0.461 38 M N 3.779 123.250 119.600 -0.215 0.000 2.322 38 M HA 0.453 4.936 4.480 0.005 0.000 0.285 38 M C -2.461 173.737 176.300 -0.170 0.000 1.119 38 M CA -0.580 54.630 55.300 -0.149 0.000 0.953 38 M CB 2.062 34.591 32.600 -0.118 0.000 1.701 38 M HN 0.697 nan 8.290 nan 0.000 0.479 39 L N 5.338 126.472 121.223 -0.147 0.000 2.280 39 L HA 0.736 5.079 4.340 0.005 0.000 0.287 39 L C -0.958 175.688 176.870 -0.373 0.000 1.023 39 L CA -0.850 53.869 54.840 -0.202 0.000 0.819 39 L CB 1.722 43.767 42.059 -0.023 0.000 1.212 39 L HN 0.546 nan 8.230 nan 0.000 0.420 40 V N 3.514 123.120 119.914 -0.513 0.000 2.569 40 V HA 0.779 4.902 4.120 0.005 0.000 0.301 40 V C -0.315 175.247 176.094 -0.887 0.000 1.044 40 V CA -0.253 61.633 62.300 -0.691 0.000 0.874 40 V CB 1.799 33.331 31.823 -0.484 0.000 1.002 40 V HN 0.800 nan 8.190 nan 0.000 0.424 41 A N 6.590 128.659 122.820 -1.252 0.000 2.306 41 A HA 0.905 5.228 4.320 0.005 0.000 0.314 41 A C -1.086 176.030 177.584 -0.780 0.000 1.164 41 A CA -0.317 51.141 52.037 -0.964 0.000 0.822 41 A CB 0.604 18.836 19.000 -1.279 0.000 1.130 41 A HN 0.787 nan 8.150 nan 0.000 0.496 42 F N 0.622 120.470 119.950 -0.169 0.000 2.532 42 F HA 0.334 4.863 4.527 0.004 0.000 0.321 42 F C -0.207 175.610 175.800 0.028 0.000 1.089 42 F CA -0.597 57.368 58.000 -0.059 0.000 0.926 42 F CB 2.053 41.030 39.000 -0.038 0.000 1.168 42 F HN 0.476 nan 8.300 nan 0.000 0.459 43 D N 2.153 122.696 120.400 0.240 0.000 2.312 43 D HA 0.203 4.846 4.640 0.005 0.000 0.252 43 D C -0.266 176.152 176.300 0.197 0.000 1.150 43 D CA -0.031 54.088 54.000 0.198 0.000 0.870 43 D CB 1.910 42.799 40.800 0.149 0.000 1.153 43 D HN 0.087 nan 8.370 nan 0.000 0.457 44 V N 3.479 123.498 119.914 0.175 0.000 2.521 44 V HA 0.008 4.131 4.120 0.005 0.000 0.286 44 V C 1.428 177.598 176.094 0.128 0.000 1.034 44 V CA 0.052 62.427 62.300 0.126 0.000 1.045 44 V CB 0.836 32.731 31.823 0.120 0.000 0.974 44 V HN 0.443 nan 8.190 nan 0.000 0.480 45 L N 4.622 125.893 121.223 0.080 0.000 2.640 45 L HA 0.379 4.722 4.340 0.005 0.000 0.230 45 L C 1.328 178.241 176.870 0.072 0.000 1.123 45 L CA -0.071 54.811 54.840 0.071 0.000 0.900 45 L CB -0.150 41.935 42.059 0.044 0.000 1.146 45 L HN 0.702 nan 8.230 nan 0.000 0.484 46 A N 0.696 123.564 122.820 0.079 0.000 2.565 46 A HA 0.144 4.467 4.320 0.005 0.000 0.237 46 A C 1.406 179.112 177.584 0.204 0.000 1.053 46 A CA 0.621 52.704 52.037 0.077 0.000 0.755 46 A CB 0.302 19.262 19.000 -0.067 0.000 0.980 46 A HN 0.421 nan 8.150 nan 0.000 0.506 47 S N 0.727 116.499 115.700 0.120 0.000 2.458 47 S HA 0.140 4.613 4.470 0.005 0.000 0.223 47 S C 0.308 174.973 174.600 0.109 0.000 1.019 47 S CA 0.611 58.862 58.200 0.085 0.000 0.937 47 S CB -0.262 62.954 63.200 0.027 0.000 0.788 47 S HN 0.924 nan 8.310 nan 0.000 0.511 48 D N -0.287 120.219 120.400 0.177 0.000 2.664 48 D HA 0.304 4.948 4.640 0.005 0.000 0.292 48 D C 0.290 176.724 176.300 0.224 0.000 1.214 48 D CA -0.953 53.160 54.000 0.189 0.000 0.932 48 D CB 0.973 41.810 40.800 0.062 0.000 1.420 48 D HN -0.102 nan 8.370 nan 0.000 0.471 49 K N -0.449 120.058 120.400 0.178 0.000 2.152 49 K HA -0.129 4.195 4.320 0.005 0.000 0.206 49 K C 1.817 178.344 176.600 -0.121 0.000 1.048 49 K CA 1.603 57.894 56.287 0.005 0.000 0.933 49 K CB -0.389 32.124 32.500 0.021 0.000 0.721 49 K HN 0.459 nan 8.250 nan 0.000 0.447 50 A N 1.207 123.987 122.820 -0.067 0.000 1.898 50 A HA -0.178 4.145 4.320 0.005 0.000 0.216 50 A C 1.703 179.209 177.584 -0.130 0.000 1.181 50 A CA 1.878 53.861 52.037 -0.090 0.000 0.620 50 A CB -0.439 18.528 19.000 -0.054 0.000 0.819 50 A HN 0.304 nan 8.150 nan 0.000 0.442 51 D N -0.662 119.670 120.400 -0.113 0.000 2.178 51 D HA -0.091 4.552 4.640 0.005 0.000 0.202 51 D C 1.805 177.949 176.300 -0.260 0.000 0.974 51 D CA 0.877 54.794 54.000 -0.137 0.000 0.841 51 D CB -0.178 40.581 40.800 -0.069 0.000 0.953 51 D HN 0.344 nan 8.370 nan 0.000 0.478 52 L N 1.080 122.055 121.223 -0.413 0.000 2.056 52 L HA -0.118 4.225 4.340 0.005 0.000 0.207 52 L C 2.167 178.643 176.870 -0.657 0.000 1.078 52 L CA 1.753 56.153 54.840 -0.733 0.000 0.749 52 L CB -0.403 40.966 42.059 -1.150 0.000 0.901 52 L HN -0.038 nan 8.230 nan 0.000 0.433 53 E N -0.552 119.395 120.200 -0.422 0.000 2.106 53 E HA -0.302 4.051 4.350 0.005 0.000 0.192 53 E C 2.382 178.843 176.600 -0.232 0.000 0.984 53 E CA 1.114 57.357 56.400 -0.262 0.000 0.806 53 E CB -0.235 29.358 29.700 -0.180 0.000 0.750 53 E HN 0.445 nan 8.360 nan 0.000 0.458 54 R N 0.126 120.497 120.500 -0.215 0.000 2.096 54 R HA -0.202 4.142 4.340 0.005 0.000 0.240 54 R C 2.485 178.699 176.300 -0.143 0.000 1.139 54 R CA 1.720 57.717 56.100 -0.171 0.000 0.952 54 R CB -0.442 29.774 30.300 -0.140 0.000 0.854 54 R HN 0.360 nan 8.270 nan 0.000 0.436 55 L N -0.170 120.956 121.223 -0.161 0.000 2.005 55 L HA -0.112 4.231 4.340 0.005 0.000 0.207 55 L C 1.955 178.863 176.870 0.062 0.000 1.072 55 L CA 1.743 56.522 54.840 -0.100 0.000 0.744 55 L CB -0.632 41.324 42.059 -0.171 0.000 0.895 55 L HN 0.113 nan 8.230 nan 0.000 0.433 56 F N 0.526 120.403 119.950 -0.122 0.000 2.134 56 F HA -0.141 4.389 4.527 0.005 0.000 0.299 56 F C 2.749 178.586 175.800 0.062 0.000 1.097 56 F CA 1.373 59.374 58.000 0.002 0.000 1.264 56 F CB -0.967 38.085 39.000 0.086 0.000 1.001 56 F HN 0.130 nan 8.300 nan 0.000 0.479 57 R N -0.469 120.093 120.500 0.103 0.000 2.083 57 R HA -0.193 4.150 4.340 0.005 0.000 0.237 57 R C 2.131 178.400 176.300 -0.050 0.000 1.137 57 R CA 1.279 57.345 56.100 -0.057 0.000 0.951 57 R CB -0.872 29.265 30.300 -0.271 0.000 0.851 57 R HN 0.181 nan 8.270 nan 0.000 0.434 58 L N 1.108 122.284 121.223 -0.080 0.000 2.083 58 L HA -0.127 4.216 4.340 0.005 0.000 0.209 58 L C 1.893 178.653 176.870 -0.183 0.000 1.083 58 L CA 1.611 56.374 54.840 -0.128 0.000 0.752 58 L CB -0.410 41.575 42.059 -0.123 0.000 0.899 58 L HN 0.155 nan 8.230 nan 0.000 0.433 59 L N -1.508 119.593 121.223 -0.203 0.000 2.093 59 L HA -0.178 4.165 4.340 0.005 0.000 0.208 59 L C 2.279 178.783 176.870 -0.610 0.000 1.085 59 L CA 1.441 55.955 54.840 -0.543 0.000 0.755 59 L CB -1.012 40.673 42.059 -0.623 0.000 0.904 59 L HN 0.248 nan 8.230 nan 0.000 0.435 60 T N -0.762 113.731 114.554 -0.102 0.000 2.622 60 T HA -0.284 4.069 4.350 0.005 0.000 0.266 60 T C 1.878 176.478 174.700 -0.167 0.000 1.047 60 T CA 1.535 63.587 62.100 -0.080 0.000 1.159 60 T CB -0.287 68.568 68.868 -0.022 0.000 0.863 60 T HN 0.355 nan 8.240 nan 0.000 0.422 61 Q N 0.115 119.848 119.800 -0.113 0.000 2.096 61 Q HA -0.115 4.228 4.340 0.005 0.000 0.204 61 Q C 2.737 178.677 176.000 -0.100 0.000 0.982 61 Q CA 1.106 56.857 55.803 -0.086 0.000 0.850 61 Q CB -0.082 28.602 28.738 -0.090 0.000 0.901 61 Q HN 0.206 nan 8.270 nan 0.000 0.422 62 R N -0.141 120.277 120.500 -0.138 0.000 2.075 62 R HA -0.078 4.265 4.340 0.005 0.000 0.232 62 R C 2.088 178.485 176.300 0.162 0.000 1.126 62 R CA 1.089 57.196 56.100 0.011 0.000 0.963 62 R CB -0.650 29.651 30.300 0.001 0.000 0.858 62 R HN 0.275 nan 8.270 nan 0.000 0.435 63 F N 0.788 120.613 119.950 -0.208 0.000 2.113 63 F HA 0.025 4.557 4.527 0.007 0.000 0.297 63 F C 2.502 177.882 175.800 -0.701 0.000 1.103 63 F CA 0.268 58.028 58.000 -0.400 0.000 1.248 63 F CB -1.581 37.171 39.000 -0.412 0.000 0.999 63 F HN 0.030 nan 8.300 nan 0.000 0.475 64 A N 0.638 122.975 122.820 -0.806 0.000 1.869 64 A HA -0.312 4.011 4.320 0.005 0.000 0.218 64 A C 2.197 179.688 177.584 -0.156 0.000 1.203 64 A CA 2.134 53.789 52.037 -0.637 0.000 0.638 64 A CB -1.710 17.136 19.000 -0.256 0.000 0.831 64 A HN 0.369 nan 8.150 nan 0.000 0.450 65 F N 0.404 120.267 119.950 -0.145 0.000 2.134 65 F HA -0.119 4.412 4.527 0.006 0.000 0.299 65 F C 1.874 177.638 175.800 -0.060 0.000 1.097 65 F CA 1.852 59.814 58.000 -0.064 0.000 1.264 65 F CB -0.346 38.628 39.000 -0.044 0.000 1.001 65 F HN 0.148 nan 8.300 nan 0.000 0.479 66 L N 0.136 121.172 121.223 -0.312 0.000 2.056 66 L HA -0.190 4.153 4.340 0.005 0.000 0.207 66 L C 2.604 179.285 176.870 -0.316 0.000 1.078 66 L CA 1.883 56.495 54.840 -0.379 0.000 0.749 66 L CB -1.183 40.832 42.059 -0.072 0.000 0.901 66 L HN 0.350 nan 8.230 nan 0.000 0.433 67 T N -4.347 110.072 114.554 -0.226 0.000 2.985 67 T HA -0.156 4.197 4.350 0.005 0.000 0.266 67 T C 1.743 176.373 174.700 -0.116 0.000 1.076 67 T CA 0.649 62.661 62.100 -0.147 0.000 1.135 67 T CB -0.023 68.794 68.868 -0.085 0.000 0.890 67 T HN 0.083 nan 8.240 nan 0.000 0.480 68 Q N 1.051 120.770 119.800 -0.134 0.000 2.319 68 Q HA 0.460 4.803 4.340 0.005 0.000 0.202 68 Q C 0.931 176.854 176.000 -0.128 0.000 0.896 68 Q CA 0.538 56.303 55.803 -0.064 0.000 0.942 68 Q CB 0.151 28.905 28.738 0.028 0.000 1.083 68 Q HN 0.795 nan 8.270 nan 0.000 0.510 69 G N -1.547 107.070 108.800 -0.306 0.000 2.846 69 G HA2 0.227 4.190 3.960 0.005 0.000 0.660 69 G HA3 0.227 4.190 3.960 0.005 0.000 0.660 69 G C 0.028 174.724 174.900 -0.340 0.000 1.464 69 G CA -0.317 44.533 45.100 -0.417 0.000 0.891 69 G HN 0.838 nan 8.290 nan 0.000 0.552 70 G N -1.543 107.008 108.800 -0.416 0.000 2.321 70 G HA2 0.726 4.689 3.960 0.005 0.000 0.298 70 G HA3 0.726 4.689 3.960 0.005 0.000 0.298 70 G C -0.091 174.824 174.900 0.026 0.000 1.385 70 G CA 0.796 45.890 45.100 -0.011 0.000 0.856 70 G HN 2.500 nan 8.290 nan 0.000 0.584 71 A N -0.299 122.694 122.820 0.288 0.000 2.498 71 A HA 0.701 5.024 4.320 0.005 0.000 0.239 71 A C 1.162 178.880 177.584 0.223 0.000 1.068 71 A CA 0.883 53.091 52.037 0.284 0.000 0.766 71 A CB 0.123 19.257 19.000 0.224 0.000 1.003 71 A HN 2.458 nan 8.150 nan 0.000 0.497 72 A N 4.281 127.205 122.820 0.174 0.000 2.515 72 A HA 0.470 4.793 4.320 0.005 0.000 0.263 72 A C -2.065 175.616 177.584 0.161 0.000 1.096 72 A CA -0.932 51.211 52.037 0.176 0.000 0.769 72 A CB -0.836 18.241 19.000 0.128 0.000 1.040 72 A HN 0.638 nan 8.150 nan 0.000 0.505 73 P HA 0.050 nan 4.420 nan 0.000 0.255 73 P C -0.063 177.273 177.300 0.060 0.000 1.173 73 P CA 0.453 63.597 63.100 0.074 0.000 0.780 73 P CB 0.381 32.094 31.700 0.021 0.000 0.758 74 E N 2.797 123.025 120.200 0.047 0.000 2.354 74 E HA 0.177 4.530 4.350 0.005 0.000 0.269 74 E C -0.208 176.405 176.600 0.022 0.000 1.036 74 E CA -0.230 56.193 56.400 0.038 0.000 0.876 74 E CB 0.224 29.946 29.700 0.037 0.000 1.009 74 E HN 0.326 nan 8.360 nan 0.000 0.416 75 T N 3.013 117.579 114.554 0.019 0.000 3.029 75 T HA 0.378 4.732 4.350 0.005 0.000 0.346 75 T C -1.778 172.926 174.700 0.007 0.000 1.211 75 T CA -1.557 60.549 62.100 0.009 0.000 1.009 75 T CB 0.952 69.825 68.868 0.007 0.000 1.084 75 T HN 0.312 nan 8.240 nan 0.000 0.536 76 P HA 0.022 nan 4.420 nan 0.000 0.222 76 P C 0.261 177.562 177.300 0.002 0.000 1.153 76 P CA 0.613 63.716 63.100 0.005 0.000 0.798 76 P CB 0.083 31.785 31.700 0.003 0.000 0.796 77 N N 0.300 118.999 118.700 -0.000 0.000 2.621 77 N HA 0.196 4.939 4.740 0.005 0.000 0.237 77 N C -2.034 173.475 175.510 -0.003 0.000 0.997 77 N CA -2.510 50.539 53.050 -0.002 0.000 0.918 77 N CB 0.782 39.267 38.487 -0.005 0.000 1.122 77 N HN -0.213 nan 8.380 nan 0.000 0.510 78 P HA -0.057 nan 4.420 nan 0.000 0.223 78 P C 0.689 177.987 177.300 -0.004 0.000 1.144 78 P CA 0.884 63.983 63.100 -0.001 0.000 0.783 78 P CB 0.248 31.948 31.700 0.001 0.000 0.771 79 R N -1.140 119.357 120.500 -0.005 0.000 2.339 79 R HA 0.076 4.419 4.340 0.005 0.000 0.199 79 R C 0.523 176.817 176.300 -0.010 0.000 1.018 79 R CA 0.267 56.363 56.100 -0.007 0.000 1.036 79 R CB -0.481 29.815 30.300 -0.006 0.000 0.899 79 R HN 0.265 nan 8.270 nan 0.000 0.473 80 L N 0.583 121.799 121.223 -0.011 0.000 2.334 80 L HA 0.420 4.763 4.340 0.005 0.000 0.270 80 L C -2.122 174.737 176.870 -0.019 0.000 1.018 80 L CA -2.625 52.205 54.840 -0.017 0.000 0.811 80 L CB 1.075 43.123 42.059 -0.019 0.000 1.271 80 L HN -0.190 nan 8.230 nan 0.000 0.443 81 P HA 0.144 nan 4.420 nan 0.000 0.268 81 P C -2.527 174.755 177.300 -0.031 0.000 1.205 81 P CA -0.938 62.144 63.100 -0.031 0.000 0.771 81 P CB -0.329 31.343 31.700 -0.046 0.000 0.858 82 P HA 0.052 nan 4.420 nan 0.000 0.265 82 P C 0.754 178.039 177.300 -0.025 0.000 1.193 82 P CA 0.202 63.295 63.100 -0.012 0.000 0.765 82 P CB 0.353 32.054 31.700 0.003 0.000 0.823 83 L N 0.373 121.587 121.223 -0.015 0.000 2.217 83 L HA 0.014 4.357 4.340 0.005 0.000 0.211 83 L C 0.942 177.815 176.870 0.005 0.000 1.107 83 L CA 1.132 55.957 54.840 -0.025 0.000 0.783 83 L CB -0.469 41.587 42.059 -0.004 0.000 0.919 83 L HN 0.386 nan 8.230 nan 0.000 0.442 84 D N -1.195 119.231 120.400 0.043 0.000 2.340 84 D HA 0.151 4.794 4.640 0.005 0.000 0.240 84 D C 1.062 177.393 176.300 0.052 0.000 1.001 84 D CA -0.099 53.952 54.000 0.086 0.000 0.888 84 D CB 1.539 42.447 40.800 0.180 0.000 1.310 84 D HN -0.057 nan 8.370 nan 0.000 0.474 85 S N 1.747 117.469 115.700 0.036 0.000 2.481 85 S HA 0.094 4.568 4.470 0.005 0.000 0.231 85 S C 1.875 176.521 174.600 0.078 0.000 0.996 85 S CA 0.471 58.690 58.200 0.031 0.000 0.942 85 S CB -0.320 62.876 63.200 -0.007 0.000 0.768 85 S HN 1.001 nan 8.310 nan 0.000 0.520 86 G N 2.017 110.895 108.800 0.130 0.000 2.168 86 G HA2 -0.331 3.632 3.960 0.005 0.000 0.257 86 G HA3 -0.331 3.632 3.960 0.005 0.000 0.257 86 G C 0.578 175.534 174.900 0.093 0.000 0.997 86 G CA 0.565 45.727 45.100 0.104 0.000 0.708 86 G HN 1.030 nan 8.290 nan 0.000 0.520 87 I N -2.902 117.745 120.570 0.128 0.000 2.928 87 I HA 0.307 4.480 4.170 0.005 0.000 0.266 87 I C 2.024 178.178 176.117 0.061 0.000 1.234 87 I CA 0.672 62.026 61.300 0.090 0.000 1.483 87 I CB -0.154 37.902 38.000 0.092 0.000 1.097 87 I HN 0.190 nan 8.210 nan 0.000 0.455 88 L N 1.389 122.639 121.223 0.044 0.000 2.607 88 L HA 0.416 4.759 4.340 0.005 0.000 0.228 88 L C 1.380 178.240 176.870 -0.017 0.000 1.123 88 L CA 0.417 55.226 54.840 -0.052 0.000 0.890 88 L CB -0.515 41.392 42.059 -0.254 0.000 1.103 88 L HN 0.622 nan 8.230 nan 0.000 0.468 89 G N 0.406 109.219 108.800 0.022 0.000 2.525 89 G HA2 -0.301 3.662 3.960 0.005 0.000 0.248 89 G HA3 -0.301 3.662 3.960 0.005 0.000 0.248 89 G C 0.758 175.689 174.900 0.051 0.000 1.238 89 G CA -0.191 44.931 45.100 0.038 0.000 0.926 89 G HN 0.250 nan 8.290 nan 0.000 0.574 90 G N -1.017 107.825 108.800 0.070 0.000 2.408 90 G HA2 0.243 4.206 3.960 0.005 0.000 0.217 90 G HA3 0.243 4.206 3.960 0.005 0.000 0.217 90 G C 0.681 175.671 174.900 0.150 0.000 1.150 90 G CA 1.921 47.079 45.100 0.097 0.000 0.776 90 G HN 1.248 nan 8.290 nan 0.000 0.542 91 Y N 0.954 121.245 120.300 -0.014 0.000 2.341 91 Y HA 0.495 5.045 4.550 -0.001 0.000 0.338 91 Y C -0.459 175.389 175.900 -0.087 0.000 0.965 91 Y CA -2.342 55.739 58.100 -0.030 0.000 1.108 91 Y CB 1.147 39.589 38.460 -0.029 0.000 1.180 91 Y HN -0.116 nan 8.280 nan 0.000 0.458 92 I N 6.653 126.861 120.570 -0.603 0.000 2.278 92 I HA 0.236 4.409 4.170 0.005 0.000 0.300 92 I C 0.760 176.251 176.117 -1.044 0.000 1.174 92 I CA -0.322 60.550 61.300 -0.715 0.000 1.347 92 I CB -1.165 36.492 38.000 -0.572 0.000 1.473 92 I HN 0.712 nan 8.210 nan 0.000 0.595 93 A N 9.594 131.941 122.820 -0.788 0.000 2.498 93 A HA 0.319 4.643 4.320 0.005 0.000 0.239 93 A C -0.774 176.627 177.584 -0.305 0.000 1.068 93 A CA -0.720 51.036 52.037 -0.468 0.000 0.766 93 A CB -0.149 18.839 19.000 -0.020 0.000 1.003 93 A HN 0.520 nan 8.150 nan 0.000 0.497 94 P HA -0.153 nan 4.420 nan 0.000 0.216 94 P C 0.336 177.579 177.300 -0.094 0.000 1.153 94 P CA 1.542 64.557 63.100 -0.142 0.000 0.848 94 P CB -0.142 31.523 31.700 -0.059 0.000 0.787 95 D N -0.979 119.393 120.400 -0.047 0.000 2.811 95 D HA -0.184 4.459 4.640 0.005 0.000 0.231 95 D C -0.122 176.168 176.300 -0.016 0.000 1.157 95 D CA 0.994 54.978 54.000 -0.027 0.000 0.716 95 D CB -1.982 38.791 40.800 -0.047 0.000 1.077 95 D HN 0.063 nan 8.370 nan 0.000 0.428 96 N N -2.174 116.521 118.700 -0.008 0.000 2.753 96 N HA -0.250 4.493 4.740 0.005 0.000 0.251 96 N C 0.008 175.516 175.510 -0.004 0.000 1.097 96 N CA 0.921 53.974 53.050 0.005 0.000 0.786 96 N CB -1.261 37.239 38.487 0.022 0.000 1.137 96 N HN 0.529 nan 8.380 nan 0.000 0.566 97 L N 1.871 123.074 121.223 -0.032 0.000 2.601 97 L HA 0.059 4.402 4.340 0.005 0.000 0.277 97 L C 0.722 177.573 176.870 -0.032 0.000 1.219 97 L CA 0.794 55.604 54.840 -0.050 0.000 0.915 97 L CB 0.342 42.347 42.059 -0.090 0.000 1.160 97 L HN 0.283 nan 8.230 nan 0.000 0.494 98 T N 3.786 118.320 114.554 -0.032 0.000 2.841 98 T HA 0.702 5.055 4.350 0.005 0.000 0.283 98 T C -0.303 174.347 174.700 -0.084 0.000 1.000 98 T CA -0.670 61.425 62.100 -0.009 0.000 0.977 98 T CB 1.158 70.040 68.868 0.023 0.000 0.979 98 T HN 0.431 nan 8.240 nan 0.000 0.446 99 I N 2.553 123.057 120.570 -0.110 0.000 2.411 99 I HA 0.347 4.520 4.170 0.005 0.000 0.284 99 I C -0.215 175.844 176.117 -0.095 0.000 1.012 99 I CA -0.768 60.352 61.300 -0.301 0.000 1.119 99 I CB 1.875 39.323 38.000 -0.920 0.000 1.261 99 I HN 0.646 nan 8.210 nan 0.000 0.448 100 T N 6.948 121.460 114.554 -0.071 0.000 2.771 100 T HA 0.506 4.859 4.350 0.005 0.000 0.281 100 T C -0.505 174.190 174.700 -0.009 0.000 0.982 100 T CA -0.385 61.736 62.100 0.036 0.000 0.978 100 T CB 1.570 70.471 68.868 0.055 0.000 0.930 100 T HN 0.261 nan 8.240 nan 0.000 0.447 101 L N 3.970 125.194 121.223 0.003 0.000 2.317 101 L HA 0.789 5.132 4.340 0.005 0.000 0.281 101 L C -0.275 176.565 176.870 -0.052 0.000 1.024 101 L CA 0.002 54.770 54.840 -0.121 0.000 0.810 101 L CB 1.370 43.156 42.059 -0.455 0.000 1.240 101 L HN 0.758 nan 8.230 nan 0.000 0.427 102 S N 3.571 119.259 115.700 -0.020 0.000 2.564 102 S HA 0.853 5.327 4.470 0.005 0.000 0.274 102 S C -0.723 174.021 174.600 0.241 0.000 1.124 102 S CA -0.494 57.783 58.200 0.129 0.000 0.869 102 S CB 1.363 64.653 63.200 0.152 0.000 1.105 102 S HN 0.911 nan 8.310 nan 0.000 0.472 103 V N -0.732 119.454 119.914 0.454 0.000 2.769 103 V HA 1.003 5.127 4.120 0.005 0.000 0.312 103 V C 0.479 177.003 176.094 0.716 0.000 1.058 103 V CA -0.408 62.205 62.300 0.521 0.000 0.952 103 V CB 1.034 33.115 31.823 0.430 0.000 1.019 103 V HN 1.260 nan 8.190 nan 0.000 0.445 104 G N 0.068 109.247 108.800 0.631 0.000 2.437 104 G HA2 0.339 4.302 3.960 0.005 0.000 0.319 104 G HA3 0.339 4.302 3.960 0.005 0.000 0.319 104 G C 0.524 175.732 174.900 0.513 0.000 1.158 104 G CA -0.150 45.231 45.100 0.467 0.000 0.899 104 G HN 1.081 nan 8.290 nan 0.000 0.502 105 H N 1.059 120.340 119.070 0.353 0.000 2.362 105 H HA -0.253 4.306 4.556 0.005 0.000 0.294 105 H C 2.483 178.045 175.328 0.389 0.000 1.113 105 H CA 2.516 58.794 56.048 0.383 0.000 1.253 105 H CB -0.241 29.639 29.762 0.197 0.000 1.363 105 H HN 0.514 nan 8.280 nan 0.000 0.494 106 S N 0.106 116.012 115.700 0.343 0.000 2.440 106 S HA -0.137 4.336 4.470 0.005 0.000 0.238 106 S C 2.222 176.916 174.600 0.157 0.000 1.010 106 S CA 1.110 59.444 58.200 0.223 0.000 0.972 106 S CB -0.618 62.697 63.200 0.191 0.000 0.774 106 S HN 0.343 nan 8.310 nan 0.000 0.501 107 L N -0.017 121.303 121.223 0.160 0.000 2.376 107 L HA 0.368 4.711 4.340 0.005 0.000 0.219 107 L C 0.657 177.450 176.870 -0.128 0.000 1.133 107 L CA 1.087 55.946 54.840 0.031 0.000 0.816 107 L CB -0.447 41.542 42.059 -0.117 0.000 0.933 107 L HN 0.328 nan 8.230 nan 0.000 0.449 108 F N -0.481 119.503 119.950 0.057 0.000 2.819 108 F HA 0.189 4.719 4.527 0.005 0.000 0.294 108 F C 0.964 176.726 175.800 -0.062 0.000 1.166 108 F CA -1.054 56.946 58.000 0.000 0.000 1.374 108 F CB -0.654 38.312 39.000 -0.057 0.000 0.956 108 F HN 0.189 nan 8.300 nan 0.000 0.509 109 D N -0.645 119.783 120.400 0.047 0.000 2.430 109 D HA -0.025 4.618 4.640 0.005 0.000 0.285 109 D C 1.596 177.862 176.300 -0.058 0.000 1.210 109 D CA -0.093 53.901 54.000 -0.010 0.000 1.080 109 D CB 0.054 40.835 40.800 -0.032 0.000 1.134 109 D HN 0.113 nan 8.370 nan 0.000 0.562 110 E N 0.135 120.278 120.200 -0.096 0.000 2.216 110 E HA -0.159 4.194 4.350 0.005 0.000 0.192 110 E C 1.874 178.350 176.600 -0.207 0.000 0.988 110 E CA 0.506 56.843 56.400 -0.105 0.000 0.834 110 E CB -0.473 29.180 29.700 -0.077 0.000 0.772 110 E HN 0.445 nan 8.360 nan 0.000 0.479 111 R N -0.204 120.060 120.500 -0.393 0.000 2.159 111 R HA -0.172 4.171 4.340 0.005 0.000 0.252 111 R C 1.180 177.063 176.300 -0.696 0.000 1.144 111 R CA 2.355 58.013 56.100 -0.736 0.000 0.961 111 R CB -0.363 29.114 30.300 -1.371 0.000 0.877 111 R HN 0.273 nan 8.270 nan 0.000 0.444 112 F N -2.129 117.776 119.950 -0.076 0.000 2.798 112 F HA 0.359 4.890 4.527 0.005 0.000 0.328 112 F C 0.991 176.746 175.800 -0.074 0.000 1.098 112 F CA -0.081 57.860 58.000 -0.099 0.000 1.172 112 F CB 0.614 39.516 39.000 -0.164 0.000 1.072 112 F HN 0.097 nan 8.300 nan 0.000 0.555 113 G N 1.849 110.684 108.800 0.058 0.000 2.338 113 G HA2 -0.281 3.682 3.960 0.005 0.000 0.296 113 G HA3 -0.281 3.682 3.960 0.005 0.000 0.296 113 G C 0.573 175.524 174.900 0.085 0.000 1.040 113 G CA 0.723 45.856 45.100 0.056 0.000 1.004 113 G HN 0.483 nan 8.290 nan 0.000 0.509 114 L N -1.070 120.225 121.223 0.120 0.000 2.638 114 L HA 0.307 4.650 4.340 0.005 0.000 0.232 114 L C 2.895 179.959 176.870 0.323 0.000 1.099 114 L CA 0.638 55.584 54.840 0.177 0.000 0.883 114 L CB -0.440 41.662 42.059 0.073 0.000 1.136 114 L HN 0.363 nan 8.230 nan 0.000 0.492 115 A N 2.101 125.070 122.820 0.248 0.000 1.929 115 A HA -0.199 4.125 4.320 0.005 0.000 0.221 115 A C 0.051 177.719 177.584 0.139 0.000 1.211 115 A CA 2.273 54.429 52.037 0.198 0.000 0.657 115 A CB -1.952 17.113 19.000 0.109 0.000 0.827 115 A HN 0.323 nan 8.150 nan 0.000 0.462 116 P HA -0.124 nan 4.420 nan 0.000 0.225 116 P C 0.787 178.164 177.300 0.127 0.000 1.148 116 P CA 0.999 64.159 63.100 0.099 0.000 0.779 116 P CB -0.009 31.743 31.700 0.087 0.000 0.780 117 Q N -1.270 118.647 119.800 0.195 0.000 2.319 117 Q HA 0.175 4.519 4.340 0.005 0.000 0.209 117 Q C 1.129 177.327 176.000 0.330 0.000 0.884 117 Q CA -0.399 55.583 55.803 0.298 0.000 0.938 117 Q CB -0.060 28.845 28.738 0.278 0.000 1.098 117 Q HN 0.369 nan 8.270 nan 0.000 0.517 118 M N 2.899 122.513 119.600 0.023 0.000 2.226 118 M HA -0.028 4.455 4.480 0.005 0.000 0.352 118 M C -2.145 173.972 176.300 -0.304 0.000 1.226 118 M CA -0.614 54.321 55.300 -0.609 0.000 0.943 118 M CB 0.509 32.750 32.600 -0.599 0.000 1.805 118 M HN -0.210 nan 8.290 nan 0.000 0.465 119 P HA 0.042 nan 4.420 nan 0.000 0.268 119 P C -0.393 176.850 177.300 -0.094 0.000 1.204 119 P CA 0.115 63.004 63.100 -0.352 0.000 0.768 119 P CB 0.486 31.783 31.700 -0.672 0.000 0.842 120 K N 2.194 122.585 120.400 -0.014 0.000 2.160 120 K HA -0.168 4.155 4.320 0.005 0.000 0.206 120 K C 0.933 177.561 176.600 0.047 0.000 1.047 120 K CA 1.394 57.694 56.287 0.022 0.000 0.930 120 K CB -0.016 32.494 32.500 0.017 0.000 0.720 120 K HN 0.388 nan 8.250 nan 0.000 0.450 121 K N 0.372 120.838 120.400 0.111 0.000 2.374 121 K HA 0.117 4.440 4.320 0.005 0.000 0.202 121 K C 0.155 176.796 176.600 0.068 0.000 1.040 121 K CA -0.255 55.991 56.287 -0.068 0.000 1.085 121 K CB 0.081 32.292 32.500 -0.481 0.000 0.873 121 K HN 0.009 nan 8.250 nan 0.000 0.539 122 L N 3.161 124.566 121.223 0.303 0.000 2.360 122 L HA 0.103 4.446 4.340 0.005 0.000 0.276 122 L C -0.123 176.937 176.870 0.316 0.000 1.121 122 L CA 0.575 55.636 54.840 0.368 0.000 0.845 122 L CB 0.273 42.521 42.059 0.316 0.000 1.143 122 L HN 0.288 nan 8.230 nan 0.000 0.452 123 Q N 3.338 123.321 119.800 0.306 0.000 2.534 123 Q HA 0.446 4.789 4.340 0.005 0.000 0.290 123 Q C -1.225 174.833 176.000 0.096 0.000 0.991 123 Q CA -1.137 54.734 55.803 0.113 0.000 0.783 123 Q CB 1.181 29.961 28.738 0.070 0.000 1.470 123 Q HN 0.469 nan 8.270 nan 0.000 0.406 124 K N 1.077 121.324 120.400 -0.254 0.000 2.485 124 K HA 0.072 4.396 4.320 0.005 0.000 0.277 124 K C -0.221 176.347 176.600 -0.054 0.000 0.990 124 K CA 0.187 56.374 56.287 -0.167 0.000 0.994 124 K CB 0.516 32.836 32.500 -0.301 0.000 0.906 124 K HN 0.638 nan 8.250 nan 0.000 0.488 125 M N 2.931 122.411 119.600 -0.200 0.000 2.185 125 M HA 0.045 4.529 4.480 0.005 0.000 0.357 125 M C -0.271 175.963 176.300 -0.110 0.000 1.260 125 M CA 0.244 55.273 55.300 -0.452 0.000 1.124 125 M CB 0.656 32.723 32.600 -0.889 0.000 1.600 125 M HN 0.698 nan 8.290 nan 0.000 0.467 126 T N 2.426 116.906 114.554 -0.122 0.000 2.916 126 T HA 0.597 4.950 4.350 0.005 0.000 0.292 126 T C -0.492 174.040 174.700 -0.280 0.000 1.064 126 T CA -1.244 60.767 62.100 -0.148 0.000 1.011 126 T CB 1.165 69.953 68.868 -0.132 0.000 1.152 126 T HN 0.865 nan 8.240 nan 0.000 0.510 127 R N 0.353 120.723 120.500 -0.217 0.000 2.490 127 R HA 0.495 4.838 4.340 0.005 0.000 0.280 127 R C -1.257 174.843 176.300 -0.333 0.000 1.077 127 R CA -0.573 55.415 56.100 -0.186 0.000 1.065 127 R CB 0.031 30.290 30.300 -0.068 0.000 1.003 127 R HN 0.498 nan 8.270 nan 0.000 0.470 128 F N 2.708 122.679 119.950 0.035 0.000 2.399 128 F HA 0.334 4.864 4.527 0.005 0.000 0.328 128 F C -1.206 174.596 175.800 0.003 0.000 1.084 128 F CA -2.650 55.364 58.000 0.022 0.000 1.053 128 F CB 1.083 40.099 39.000 0.027 0.000 1.209 128 F HN 0.400 nan 8.300 nan 0.000 0.502 129 P HA -0.275 nan 4.420 nan 0.000 0.219 129 P C 1.021 178.361 177.300 0.067 0.000 1.158 129 P CA 1.770 64.919 63.100 0.082 0.000 0.895 129 P CB 0.110 31.850 31.700 0.066 0.000 0.792 130 N N -1.289 117.460 118.700 0.081 0.000 2.434 130 N HA -0.034 4.709 4.740 0.005 0.000 0.196 130 N C -0.598 174.946 175.510 0.056 0.000 1.183 130 N CA 0.175 53.255 53.050 0.050 0.000 0.849 130 N CB -0.550 37.954 38.487 0.028 0.000 0.992 130 N HN 0.017 nan 8.380 nan 0.000 0.460 131 D N -0.860 119.586 120.400 0.076 0.000 2.302 131 D HA 0.169 4.812 4.640 0.005 0.000 0.248 131 D C -0.325 175.988 176.300 0.023 0.000 1.094 131 D CA 0.188 54.224 54.000 0.060 0.000 0.897 131 D CB 1.240 42.088 40.800 0.081 0.000 1.200 131 D HN -0.129 nan 8.370 nan 0.000 0.429 132 S N 1.096 116.802 115.700 0.009 0.000 2.256 132 S HA 0.222 4.695 4.470 0.005 0.000 0.210 132 S C 0.399 174.981 174.600 -0.031 0.000 1.329 132 S CA -0.546 57.649 58.200 -0.008 0.000 1.267 132 S CB -0.227 62.971 63.200 -0.003 0.000 1.086 132 S HN 0.242 nan 8.310 nan 0.000 0.468 133 L N 1.970 123.168 121.223 -0.042 0.000 2.554 133 L HA 0.076 4.419 4.340 0.005 0.000 0.293 133 L C 0.514 177.334 176.870 -0.084 0.000 1.252 133 L CA 0.392 55.182 54.840 -0.084 0.000 0.862 133 L CB 0.227 42.229 42.059 -0.095 0.000 1.113 133 L HN 0.324 nan 8.230 nan 0.000 0.510 134 D N 1.445 121.772 120.400 -0.121 0.000 2.408 134 D HA 0.327 4.970 4.640 0.005 0.000 0.243 134 D C 0.568 176.798 176.300 -0.118 0.000 1.075 134 D CA -0.280 53.659 54.000 -0.102 0.000 0.832 134 D CB 2.088 42.824 40.800 -0.105 0.000 1.162 134 D HN 0.548 nan 8.370 nan 0.000 0.515 135 A N 3.683 126.466 122.820 -0.061 0.000 1.997 135 A HA -0.146 4.178 4.320 0.005 0.000 0.221 135 A C 1.973 179.538 177.584 -0.031 0.000 1.172 135 A CA 2.154 54.175 52.037 -0.026 0.000 0.645 135 A CB -0.428 18.581 19.000 0.015 0.000 0.813 135 A HN 0.646 nan 8.150 nan 0.000 0.454 136 A N -0.918 121.876 122.820 -0.045 0.000 2.066 136 A HA 0.217 4.540 4.320 0.005 0.000 0.218 136 A C 1.691 179.231 177.584 -0.074 0.000 1.157 136 A CA 1.128 53.158 52.037 -0.012 0.000 0.670 136 A CB -0.313 18.684 19.000 -0.005 0.000 0.804 136 A HN 0.485 nan 8.150 nan 0.000 0.453 137 L N -0.999 120.057 121.223 -0.279 0.000 2.769 137 L HA 0.209 4.553 4.340 0.005 0.000 0.240 137 L C -0.409 175.781 176.870 -1.133 0.000 1.163 137 L CA -0.545 53.878 54.840 -0.695 0.000 0.962 137 L CB 0.137 41.872 42.059 -0.539 0.000 1.258 137 L HN 0.219 nan 8.230 nan 0.000 0.513 138 C N -0.676 118.235 119.300 -0.648 0.000 2.435 138 C HA 0.639 5.103 4.460 0.005 0.000 0.333 138 C C 0.415 175.301 174.990 -0.174 0.000 1.202 138 C CA -0.529 58.104 59.018 -0.641 0.000 1.830 138 C CB 0.825 28.123 27.740 -0.737 0.000 2.326 138 C HN 0.704 nan 8.230 nan 0.000 0.507 139 H N 0.171 119.377 119.070 0.227 0.000 1.452 139 H HA 0.181 4.740 4.556 0.006 0.000 0.090 139 H C 0.113 175.814 175.328 0.622 0.000 1.233 139 H CA 1.014 57.240 56.048 0.297 0.000 1.901 139 H CB -1.380 28.454 29.762 0.120 0.000 2.257 139 H HN 1.588 nan 8.280 nan 0.000 0.961 140 G N -1.003 108.148 108.800 0.584 0.000 2.306 140 G HA2 0.183 4.146 3.960 0.005 0.000 0.340 140 G HA3 0.183 4.146 3.960 0.005 0.000 0.340 140 G C -0.334 174.852 174.900 0.476 0.000 1.630 140 G CA 0.133 45.524 45.100 0.486 0.000 0.937 140 G HN 0.539 nan 8.290 nan 0.000 0.693 141 D N -1.071 119.535 120.400 0.343 0.000 2.097 141 D HA -0.018 4.625 4.640 0.005 0.000 0.195 141 D C 1.709 178.220 176.300 0.352 0.000 0.989 141 D CA 2.614 56.800 54.000 0.310 0.000 0.827 141 D CB 0.174 41.120 40.800 0.243 0.000 0.966 141 D HN 1.118 nan 8.370 nan 0.000 0.456 142 V N -1.474 118.630 119.914 0.316 0.000 2.876 142 V HA 0.664 4.788 4.120 0.005 0.000 0.312 142 V C -0.959 175.182 176.094 0.079 0.000 1.085 142 V CA -1.194 61.252 62.300 0.243 0.000 0.945 142 V CB 2.504 34.440 31.823 0.188 0.000 1.017 142 V HN -0.055 nan 8.190 nan 0.000 0.428 143 L N 4.163 125.265 121.223 -0.202 0.000 2.365 143 L HA 0.769 5.113 4.340 0.005 0.000 0.273 143 L C -1.183 175.517 176.870 -0.283 0.000 1.000 143 L CA -0.422 54.115 54.840 -0.506 0.000 0.819 143 L CB 1.758 43.042 42.059 -1.293 0.000 1.284 143 L HN 0.800 nan 8.230 nan 0.000 0.418 144 L N 4.523 125.616 121.223 -0.217 0.000 2.333 144 L HA 0.516 4.860 4.340 0.005 0.000 0.280 144 L C -0.462 176.288 176.870 -0.199 0.000 1.004 144 L CA -0.480 54.270 54.840 -0.150 0.000 0.820 144 L CB 1.709 43.739 42.059 -0.048 0.000 1.247 144 L HN 0.644 nan 8.230 nan 0.000 0.416 145 Q N 4.793 124.497 119.800 -0.160 0.000 2.398 145 Q HA 0.469 4.812 4.340 0.005 0.000 0.251 145 Q C -1.173 174.737 176.000 -0.150 0.000 0.999 145 Q CA -0.444 55.277 55.803 -0.136 0.000 0.874 145 Q CB 0.993 29.702 28.738 -0.049 0.000 1.215 145 Q HN 0.601 nan 8.270 nan 0.000 0.470 146 I N 4.113 124.580 120.570 -0.172 0.000 2.330 146 I HA 0.359 4.533 4.170 0.005 0.000 0.289 146 I C -0.565 175.461 176.117 -0.151 0.000 1.001 146 I CA -0.749 60.447 61.300 -0.173 0.000 1.193 146 I CB 1.111 39.010 38.000 -0.169 0.000 1.345 146 I HN 0.579 nan 8.210 nan 0.000 0.461 147 C N 5.146 124.376 119.300 -0.117 0.000 2.561 147 C HA 0.999 5.463 4.460 0.005 0.000 0.319 147 C C 0.335 175.301 174.990 -0.040 0.000 1.198 147 C CA -0.437 58.526 59.018 -0.091 0.000 1.665 147 C CB 1.044 28.755 27.740 -0.048 0.000 2.258 147 C HN 0.921 nan 8.230 nan 0.000 0.493 148 A N 1.850 124.663 122.820 -0.011 0.000 2.564 148 A HA 0.578 4.901 4.320 0.005 0.000 0.291 148 A C 0.391 177.997 177.584 0.036 0.000 1.102 148 A CA -0.426 51.614 52.037 0.004 0.000 0.660 148 A CB 0.525 19.512 19.000 -0.022 0.000 1.283 148 A HN 0.730 nan 8.150 nan 0.000 0.430 149 N N 0.292 119.011 118.700 0.031 0.000 2.149 149 N HA -0.087 4.656 4.740 0.005 0.000 0.188 149 N C 0.747 176.284 175.510 0.045 0.000 1.019 149 N CA 2.137 55.213 53.050 0.043 0.000 0.857 149 N CB -0.298 38.206 38.487 0.028 0.000 0.997 149 N HN 0.960 nan 8.380 nan 0.000 0.426 150 T N -3.528 111.042 114.554 0.026 0.000 2.900 150 T HA 0.263 4.617 4.350 0.005 0.000 0.295 150 T C 0.720 175.430 174.700 0.018 0.000 1.044 150 T CA -0.844 61.270 62.100 0.022 0.000 0.995 150 T CB 2.825 71.698 68.868 0.009 0.000 1.072 150 T HN -0.048 nan 8.240 nan 0.000 0.473 151 Q N 0.487 120.300 119.800 0.022 0.000 2.181 151 Q HA -0.201 4.142 4.340 0.005 0.000 0.205 151 Q C 0.961 176.970 176.000 0.014 0.000 0.980 151 Q CA 2.403 58.217 55.803 0.018 0.000 0.862 151 Q CB -0.256 28.493 28.738 0.018 0.000 0.905 151 Q HN 0.821 nan 8.270 nan 0.000 0.429 152 D N -0.808 119.599 120.400 0.012 0.000 2.117 152 D HA -0.139 4.504 4.640 0.005 0.000 0.197 152 D C 1.758 178.072 176.300 0.023 0.000 0.987 152 D CA 1.920 55.930 54.000 0.017 0.000 0.829 152 D CB -0.348 40.455 40.800 0.004 0.000 0.961 152 D HN 0.264 nan 8.370 nan 0.000 0.460 153 T N -0.120 114.431 114.554 -0.005 0.000 2.821 153 T HA -0.080 4.274 4.350 0.005 0.000 0.267 153 T C 2.168 176.882 174.700 0.023 0.000 1.046 153 T CA 0.522 62.608 62.100 -0.023 0.000 1.139 153 T CB -0.381 68.454 68.868 -0.054 0.000 0.871 153 T HN -0.020 nan 8.240 nan 0.000 0.454 154 V N 1.140 121.057 119.914 0.005 0.000 2.323 154 V HA -0.057 4.066 4.120 0.005 0.000 0.244 154 V C 2.389 178.485 176.094 0.003 0.000 1.041 154 V CA 1.215 63.507 62.300 -0.014 0.000 1.025 154 V CB -0.489 31.314 31.823 -0.033 0.000 0.656 154 V HN 0.454 nan 8.190 nan 0.000 0.451 155 I N -0.284 120.298 120.570 0.020 0.000 2.163 155 I HA -0.305 3.868 4.170 0.005 0.000 0.243 155 I C 2.576 178.720 176.117 0.045 0.000 1.085 155 I CA 2.047 63.362 61.300 0.024 0.000 1.347 155 I CB -0.686 37.330 38.000 0.027 0.000 1.044 155 I HN 0.456 nan 8.210 nan 0.000 0.408 156 H N 1.658 120.718 119.070 -0.017 0.000 2.353 156 H HA -0.169 4.391 4.556 0.006 0.000 0.300 156 H C 2.167 177.496 175.328 0.002 0.000 1.090 156 H CA 1.895 57.939 56.048 -0.007 0.000 1.327 156 H CB 0.058 29.809 29.762 -0.020 0.000 1.383 156 H HN 0.328 nan 8.280 nan 0.000 0.508 157 A N 1.653 124.542 122.820 0.115 0.000 1.873 157 A HA -0.185 4.139 4.320 0.005 0.000 0.218 157 A C 2.650 180.226 177.584 -0.014 0.000 1.193 157 A CA 1.734 53.796 52.037 0.042 0.000 0.629 157 A CB -1.114 17.881 19.000 -0.008 0.000 0.826 157 A HN 0.446 nan 8.150 nan 0.000 0.447 158 L N -0.198 121.019 121.223 -0.011 0.000 1.990 158 L HA -0.201 4.142 4.340 0.005 0.000 0.213 158 L C 2.491 179.374 176.870 0.021 0.000 1.072 158 L CA 2.404 57.258 54.840 0.022 0.000 0.755 158 L CB -0.685 41.382 42.059 0.013 0.000 0.889 158 L HN 0.389 nan 8.230 nan 0.000 0.432 159 R N -0.407 120.074 120.500 -0.032 0.000 2.096 159 R HA -0.183 4.160 4.340 0.005 0.000 0.235 159 R C 2.194 178.453 176.300 -0.068 0.000 1.127 159 R CA 1.421 57.492 56.100 -0.049 0.000 0.968 159 R CB -0.715 29.540 30.300 -0.075 0.000 0.861 159 R HN 0.603 nan 8.270 nan 0.000 0.440 160 D N 1.015 121.343 120.400 -0.120 0.000 2.087 160 D HA -0.196 4.448 4.640 0.005 0.000 0.192 160 D C 1.821 178.175 176.300 0.089 0.000 0.993 160 D CA 1.514 55.490 54.000 -0.040 0.000 0.828 160 D CB -0.015 40.761 40.800 -0.039 0.000 0.968 160 D HN 0.156 nan 8.370 nan 0.000 0.448 161 I N 0.649 121.274 120.570 0.091 0.000 2.163 161 I HA -0.281 3.893 4.170 0.005 0.000 0.243 161 I C 2.709 178.853 176.117 0.045 0.000 1.085 161 I CA 0.775 62.138 61.300 0.104 0.000 1.347 161 I CB -0.195 37.875 38.000 0.118 0.000 1.044 161 I HN 0.087 nan 8.210 nan 0.000 0.408 162 I N 0.376 120.970 120.570 0.040 0.000 2.099 162 I HA -0.351 3.822 4.170 0.005 0.000 0.239 162 I C 2.661 178.776 176.117 -0.004 0.000 1.066 162 I CA 1.490 62.810 61.300 0.033 0.000 1.324 162 I CB -0.409 37.637 38.000 0.077 0.000 1.037 162 I HN 0.173 nan 8.210 nan 0.000 0.401 163 K N 0.220 120.598 120.400 -0.036 0.000 2.089 163 K HA -0.277 4.046 4.320 0.005 0.000 0.210 163 K C 1.763 178.271 176.600 -0.155 0.000 1.048 163 K CA 1.988 58.206 56.287 -0.115 0.000 0.926 163 K CB -0.251 32.138 32.500 -0.186 0.000 0.714 163 K HN 0.471 nan 8.250 nan 0.000 0.448 164 H N -1.434 117.609 119.070 -0.044 0.000 2.539 164 H HA 0.021 4.580 4.556 0.005 0.000 0.267 164 H C 0.561 175.849 175.328 -0.067 0.000 0.982 164 H CA 1.187 57.203 56.048 -0.054 0.000 1.146 164 H CB 0.513 30.243 29.762 -0.054 0.000 1.382 164 H HN 0.291 nan 8.280 nan 0.000 0.577 165 T N -3.660 110.906 114.554 0.019 0.000 3.288 165 T HA 0.150 4.503 4.350 0.005 0.000 0.293 165 T C -1.997 172.682 174.700 -0.035 0.000 1.008 165 T CA -0.987 61.093 62.100 -0.034 0.000 0.929 165 T CB 0.176 68.976 68.868 -0.114 0.000 1.152 165 T HN 0.040 nan 8.240 nan 0.000 0.517 166 P HA 0.048 nan 4.420 nan 0.000 0.234 166 P C 0.503 177.799 177.300 -0.006 0.000 1.167 166 P CA 0.974 64.068 63.100 -0.010 0.000 0.763 166 P CB -0.114 31.577 31.700 -0.014 0.000 0.835 167 D N -2.120 118.271 120.400 -0.015 0.000 2.433 167 D HA 0.076 4.719 4.640 0.005 0.000 0.211 167 D C 1.325 177.615 176.300 -0.016 0.000 1.114 167 D CA 0.057 54.050 54.000 -0.012 0.000 0.837 167 D CB -0.551 40.239 40.800 -0.016 0.000 0.984 167 D HN 0.196 nan 8.370 nan 0.000 0.505 168 L N -0.963 120.242 121.223 -0.030 0.000 2.806 168 L HA 0.344 4.687 4.340 0.005 0.000 0.242 168 L C 0.278 177.119 176.870 -0.048 0.000 1.068 168 L CA 0.094 54.906 54.840 -0.047 0.000 0.923 168 L CB 0.953 42.963 42.059 -0.081 0.000 1.364 168 L HN -0.092 nan 8.230 nan 0.000 0.511 169 L N -0.568 120.619 121.223 -0.061 0.000 2.354 169 L HA 0.527 4.871 4.340 0.005 0.000 0.269 169 L C -0.575 176.370 176.870 0.125 0.000 1.005 169 L CA -0.316 54.494 54.840 -0.050 0.000 0.819 169 L CB 2.213 44.031 42.059 -0.403 0.000 1.311 169 L HN -0.156 nan 8.230 nan 0.000 0.423 170 S N 1.026 116.903 115.700 0.295 0.000 2.672 170 S HA 0.396 4.869 4.470 0.005 0.000 0.291 170 S C -0.684 174.090 174.600 0.289 0.000 1.145 170 S CA -0.465 57.890 58.200 0.258 0.000 1.013 170 S CB 1.553 64.839 63.200 0.143 0.000 1.017 170 S HN 0.257 nan 8.310 nan 0.000 0.487 171 V N 6.895 126.903 119.914 0.157 0.000 2.475 171 V HA 0.085 4.208 4.120 0.005 0.000 0.292 171 V C 1.537 177.542 176.094 -0.149 0.000 1.003 171 V CA 0.648 62.820 62.300 -0.213 0.000 1.120 171 V CB 0.187 31.916 31.823 -0.157 0.000 0.937 171 V HN 0.871 nan 8.190 nan 0.000 0.476 172 R N 5.833 126.187 120.500 -0.243 0.000 2.029 172 R HA 0.133 4.476 4.340 0.005 0.000 0.210 172 R C 0.350 176.654 176.300 0.008 0.000 1.272 172 R CA 0.574 56.637 56.100 -0.061 0.000 0.998 172 R CB 0.265 30.556 30.300 -0.015 0.000 0.823 172 R HN 0.772 nan 8.270 nan 0.000 0.481 173 W N 0.609 121.835 121.300 -0.124 0.000 2.719 173 W HA 0.576 5.239 4.660 0.004 0.000 0.352 173 W C -1.147 175.265 176.519 -0.179 0.000 1.085 173 W CA -0.990 56.280 57.345 -0.125 0.000 1.187 173 W CB 0.552 29.957 29.460 -0.091 0.000 1.417 173 W HN 0.076 nan 8.180 nan 0.000 0.557 174 K N 2.064 122.524 120.400 0.100 0.000 2.501 174 K HA 0.456 4.779 4.320 0.005 0.000 0.252 174 K C -1.164 175.480 176.600 0.073 0.000 0.934 174 K CA -0.585 55.682 56.287 -0.033 0.000 0.797 174 K CB 2.258 34.675 32.500 -0.139 0.000 1.270 174 K HN 0.588 nan 8.250 nan 0.000 0.431 175 R N 2.512 123.048 120.500 0.060 0.000 2.673 175 R HA 0.346 4.689 4.340 0.005 0.000 0.281 175 R C -1.043 175.247 176.300 -0.018 0.000 0.991 175 R CA -0.645 55.459 56.100 0.007 0.000 0.896 175 R CB 2.153 32.452 30.300 -0.002 0.000 1.201 175 R HN 0.760 nan 8.270 nan 0.000 0.457 176 E N 0.172 120.371 120.200 -0.003 0.000 2.227 176 E HA 0.659 5.013 4.350 0.005 0.000 0.268 176 E C -0.375 176.292 176.600 0.112 0.000 0.907 176 E CA -0.809 55.606 56.400 0.026 0.000 0.786 176 E CB 2.532 32.257 29.700 0.041 0.000 1.191 176 E HN 0.742 nan 8.360 nan 0.000 0.411 177 G N 1.210 110.076 108.800 0.110 0.000 2.866 177 G HA2 0.743 4.706 3.960 0.005 0.000 0.289 177 G HA3 0.743 4.706 3.960 0.005 0.000 0.289 177 G C -1.535 173.605 174.900 0.400 0.000 1.396 177 G CA -0.695 44.547 45.100 0.236 0.000 0.848 177 G HN 0.423 nan 8.290 nan 0.000 0.515 178 F N -1.445 118.715 119.950 0.351 0.000 2.719 178 F HA 0.743 5.278 4.527 0.013 0.000 0.309 178 F C -0.933 175.049 175.800 0.303 0.000 1.138 178 F CA -1.688 56.534 58.000 0.370 0.000 0.943 178 F CB 0.860 39.968 39.000 0.181 0.000 1.304 178 F HN 0.667 nan 8.300 nan 0.000 0.445 179 I N 0.159 120.879 120.570 0.250 0.000 2.707 179 I HA 0.724 4.898 4.170 0.005 0.000 0.309 179 I C 0.054 176.312 176.117 0.235 0.000 1.001 179 I CA -1.190 60.102 61.300 -0.013 0.000 1.129 179 I CB 1.923 39.808 38.000 -0.192 0.000 1.308 179 I HN 0.796 nan 8.210 nan 0.000 0.466 180 S N 1.110 116.898 115.700 0.147 0.000 2.573 180 S HA -0.090 4.383 4.470 0.005 0.000 0.297 180 S C 0.564 175.272 174.600 0.180 0.000 1.280 180 S CA 0.249 58.572 58.200 0.204 0.000 1.061 180 S CB 0.732 64.006 63.200 0.124 0.000 0.812 180 S HN 0.913 nan 8.310 nan 0.000 0.500 181 D N 1.126 121.634 120.400 0.181 0.000 2.092 181 D HA -0.274 4.369 4.640 0.005 0.000 0.193 181 D C 1.731 178.103 176.300 0.120 0.000 0.994 181 D CA 1.823 55.903 54.000 0.134 0.000 0.828 181 D CB -0.321 40.541 40.800 0.104 0.000 0.963 181 D HN 0.827 nan 8.370 nan 0.000 0.450 182 H N -0.335 118.763 119.070 0.047 0.000 2.352 182 H HA -0.113 4.446 4.556 0.005 0.000 0.299 182 H C 1.878 177.223 175.328 0.028 0.000 1.097 182 H CA 1.827 57.895 56.048 0.032 0.000 1.311 182 H CB -0.187 29.591 29.762 0.027 0.000 1.377 182 H HN 0.287 nan 8.280 nan 0.000 0.504 183 A N 0.618 123.546 122.820 0.179 0.000 1.969 183 A HA 0.005 4.328 4.320 0.005 0.000 0.218 183 A C 2.666 180.279 177.584 0.048 0.000 1.169 183 A CA 1.367 53.468 52.037 0.106 0.000 0.635 183 A CB -0.728 18.319 19.000 0.078 0.000 0.810 183 A HN 0.522 nan 8.150 nan 0.000 0.445 184 A N -0.157 122.693 122.820 0.050 0.000 1.898 184 A HA -0.111 4.212 4.320 0.005 0.000 0.216 184 A C 2.210 179.802 177.584 0.013 0.000 1.181 184 A CA 1.393 53.453 52.037 0.038 0.000 0.620 184 A CB -0.411 18.628 19.000 0.065 0.000 0.819 184 A HN 0.505 nan 8.150 nan 0.000 0.442 185 R N 0.143 120.635 120.500 -0.014 0.000 2.148 185 R HA -0.087 4.256 4.340 0.005 0.000 0.227 185 R C 2.378 178.638 176.300 -0.068 0.000 1.103 185 R CA 1.357 57.425 56.100 -0.053 0.000 0.983 185 R CB -0.237 30.003 30.300 -0.100 0.000 0.874 185 R HN 0.691 nan 8.270 nan 0.000 0.451 186 S N 0.905 116.567 115.700 -0.062 0.000 2.522 186 S HA -0.062 4.411 4.470 0.005 0.000 0.227 186 S C 0.278 174.871 174.600 -0.010 0.000 0.986 186 S CA 0.187 58.363 58.200 -0.041 0.000 0.929 186 S CB -0.088 63.111 63.200 -0.001 0.000 0.769 186 S HN 0.237 nan 8.310 nan 0.000 0.529 187 K N 0.797 121.195 120.400 -0.003 0.000 3.451 187 K HA -0.182 4.141 4.320 0.005 0.000 0.273 187 K C 0.894 177.500 176.600 0.009 0.000 0.944 187 K CA 0.232 56.522 56.287 0.005 0.000 0.734 187 K CB -2.468 30.034 32.500 0.003 0.000 1.437 187 K HN 0.930 nan 8.250 nan 0.000 0.454 188 G N -0.260 108.548 108.800 0.015 0.000 2.238 188 G HA2 -0.302 3.661 3.960 0.005 0.000 0.217 188 G HA3 -0.302 3.661 3.960 0.005 0.000 0.217 188 G C 0.884 175.798 174.900 0.024 0.000 0.996 188 G CA 0.225 45.335 45.100 0.017 0.000 0.632 188 G HN 0.268 nan 8.290 nan 0.000 0.503 189 K N 0.719 121.133 120.400 0.024 0.000 2.148 189 K HA 0.041 4.364 4.320 0.005 0.000 0.204 189 K C 0.679 177.315 176.600 0.059 0.000 1.050 189 K CA 0.916 57.223 56.287 0.032 0.000 0.942 189 K CB 0.085 32.601 32.500 0.027 0.000 0.724 189 K HN 0.607 nan 8.250 nan 0.000 0.446 190 E N 0.933 121.171 120.200 0.064 0.000 2.183 190 E HA 0.160 4.514 4.350 0.005 0.000 0.271 190 E C -0.938 175.699 176.600 0.061 0.000 0.919 190 E CA -0.397 56.049 56.400 0.077 0.000 0.781 190 E CB 1.708 31.474 29.700 0.110 0.000 1.140 190 E HN -0.065 nan 8.360 nan 0.000 0.402 191 T N 3.438 118.026 114.554 0.056 0.000 2.930 191 T HA 0.147 4.500 4.350 0.005 0.000 0.306 191 T C -2.235 172.470 174.700 0.008 0.000 1.045 191 T CA -1.251 60.866 62.100 0.028 0.000 1.134 191 T CB 0.240 69.111 68.868 0.006 0.000 0.961 191 T HN 0.185 nan 8.240 nan 0.000 0.545 192 P HA 0.238 nan 4.420 nan 0.000 0.268 192 P C -0.478 176.802 177.300 -0.032 0.000 1.205 192 P CA -0.203 62.878 63.100 -0.031 0.000 0.771 192 P CB 0.319 31.966 31.700 -0.088 0.000 0.858 193 I N 3.163 123.724 120.570 -0.016 0.000 2.304 193 I HA 0.183 4.356 4.170 0.005 0.000 0.291 193 I C 1.013 177.122 176.117 -0.013 0.000 1.018 193 I CA -0.744 60.547 61.300 -0.014 0.000 1.260 193 I CB 0.689 38.689 38.000 -0.001 0.000 1.390 193 I HN 0.400 nan 8.210 nan 0.000 0.475 194 N N 7.104 125.793 118.700 -0.018 0.000 2.347 194 N HA 0.103 4.846 4.740 0.005 0.000 0.253 194 N C 0.354 175.891 175.510 0.044 0.000 1.274 194 N CA -0.268 52.779 53.050 -0.004 0.000 0.941 194 N CB 0.735 39.225 38.487 0.005 0.000 1.200 194 N HN 0.583 nan 8.380 nan 0.000 0.514 195 L N -0.534 120.751 121.223 0.103 0.000 2.610 195 L HA 0.109 4.452 4.340 0.005 0.000 0.232 195 L C 1.150 178.086 176.870 0.109 0.000 1.149 195 L CA 0.341 55.262 54.840 0.135 0.000 0.872 195 L CB -0.347 41.785 42.059 0.123 0.000 0.992 195 L HN 0.507 nan 8.230 nan 0.000 0.447 196 L N -0.887 120.307 121.223 -0.049 0.000 2.592 196 L HA 0.228 4.572 4.340 0.005 0.000 0.227 196 L C 1.465 178.516 176.870 0.302 0.000 1.127 196 L CA 0.463 55.187 54.840 -0.193 0.000 0.884 196 L CB -0.144 41.366 42.059 -0.915 0.000 1.065 196 L HN 0.385 nan 8.230 nan 0.000 0.457 197 G N -0.179 108.743 108.800 0.204 0.000 2.143 197 G HA2 -0.292 3.671 3.960 0.005 0.000 0.249 197 G HA3 -0.292 3.671 3.960 0.005 0.000 0.249 197 G C -0.036 174.920 174.900 0.094 0.000 0.981 197 G CA -0.337 44.867 45.100 0.173 0.000 0.665 197 G HN 0.156 nan 8.290 nan 0.000 0.528 198 F N 0.723 120.601 119.950 -0.121 0.000 2.425 198 F HA 0.585 5.115 4.527 0.005 0.000 0.331 198 F C 1.005 176.676 175.800 -0.213 0.000 1.085 198 F CA -0.983 56.882 58.000 -0.225 0.000 1.028 198 F CB 1.247 39.933 39.000 -0.523 0.000 1.177 198 F HN -0.122 nan 8.300 nan 0.000 0.487 199 K N 1.748 122.112 120.400 -0.060 0.000 2.447 199 K HA 0.048 4.371 4.320 0.005 0.000 0.281 199 K C -0.875 175.687 176.600 -0.062 0.000 1.031 199 K CA 0.336 56.585 56.287 -0.063 0.000 1.019 199 K CB 0.170 32.622 32.500 -0.080 0.000 0.918 199 K HN 0.404 nan 8.250 nan 0.000 0.476 200 D N 2.166 122.534 120.400 -0.054 0.000 2.469 200 D HA 0.370 5.013 4.640 0.005 0.000 0.251 200 D C 0.383 176.667 176.300 -0.026 0.000 1.173 200 D CA -0.092 53.882 54.000 -0.043 0.000 0.882 200 D CB 1.149 41.924 40.800 -0.041 0.000 1.129 200 D HN 0.656 nan 8.370 nan 0.000 0.549 201 G N 2.321 111.116 108.800 -0.008 0.000 3.302 201 G HA2 -0.232 3.731 3.960 0.005 0.000 0.216 201 G HA3 -0.232 3.731 3.960 0.005 0.000 0.216 201 G C 1.302 176.208 174.900 0.010 0.000 1.008 201 G CA 0.375 45.477 45.100 0.004 0.000 0.852 201 G HN 0.459 nan 8.290 nan 0.000 0.485 202 T N 1.505 116.039 114.554 -0.033 0.000 2.616 202 T HA -0.250 4.103 4.350 0.005 0.000 0.261 202 T C 2.379 177.053 174.700 -0.044 0.000 1.105 202 T CA 3.102 65.131 62.100 -0.118 0.000 1.159 202 T CB -0.380 68.359 68.868 -0.214 0.000 0.856 202 T HN 1.262 nan 8.240 nan 0.000 0.449 203 A N 0.819 123.634 122.820 -0.008 0.000 2.307 203 A HA 0.226 4.549 4.320 0.005 0.000 0.218 203 A C 0.726 178.338 177.584 0.047 0.000 1.228 203 A CA -0.391 51.661 52.037 0.025 0.000 0.857 203 A CB -0.197 18.815 19.000 0.019 0.000 0.897 203 A HN 0.328 nan 8.150 nan 0.000 0.495 204 N N 2.419 121.149 118.700 0.050 0.000 2.293 204 N HA 0.056 4.799 4.740 0.005 0.000 0.253 204 N C -2.400 173.135 175.510 0.043 0.000 1.248 204 N CA -0.507 52.570 53.050 0.045 0.000 0.845 204 N CB 0.404 38.914 38.487 0.037 0.000 1.073 204 N HN 0.309 nan 8.380 nan 0.000 0.464 205 P HA 0.007 nan 4.420 nan 0.000 0.272 205 P C -0.448 176.855 177.300 0.005 0.000 1.223 205 P CA -0.271 62.838 63.100 0.015 0.000 0.784 205 P CB 0.599 32.301 31.700 0.003 0.000 0.923 206 D N 0.975 121.377 120.400 0.003 0.000 2.349 206 D HA 0.008 4.651 4.640 0.005 0.000 0.266 206 D C 1.290 177.587 176.300 -0.006 0.000 1.293 206 D CA 0.222 54.223 54.000 0.001 0.000 0.926 206 D CB 0.325 41.125 40.800 0.000 0.000 1.090 206 D HN 0.218 nan 8.370 nan 0.000 0.502 207 S N 2.730 118.426 115.700 -0.007 0.000 2.470 207 S HA -0.125 4.349 4.470 0.005 0.000 0.225 207 S C 1.391 176.001 174.600 0.017 0.000 1.006 207 S CA 0.438 58.630 58.200 -0.013 0.000 0.934 207 S CB -0.050 63.135 63.200 -0.024 0.000 0.778 207 S HN 0.548 nan 8.310 nan 0.000 0.517 208 Q N 1.260 121.072 119.800 0.020 0.000 2.432 208 Q HA 0.205 4.549 4.340 0.005 0.000 0.205 208 Q C 0.410 176.432 176.000 0.036 0.000 0.945 208 Q CA -0.005 55.818 55.803 0.033 0.000 0.924 208 Q CB -0.136 28.615 28.738 0.022 0.000 1.016 208 Q HN 0.448 nan 8.270 nan 0.000 0.503 209 N N 2.342 121.058 118.700 0.026 0.000 2.454 209 N HA -0.077 4.666 4.740 0.005 0.000 0.285 209 N C -0.394 175.146 175.510 0.048 0.000 1.233 209 N CA 0.276 53.343 53.050 0.028 0.000 1.036 209 N CB 0.367 38.862 38.487 0.014 0.000 1.423 209 N HN 0.191 nan 8.380 nan 0.000 0.495 210 D N 2.458 122.897 120.400 0.065 0.000 2.472 210 D HA -0.335 4.308 4.640 0.005 0.000 0.194 210 D C 1.352 177.710 176.300 0.098 0.000 1.023 210 D CA 1.686 55.742 54.000 0.094 0.000 0.869 210 D CB -0.106 40.736 40.800 0.071 0.000 0.997 210 D HN 0.436 nan 8.370 nan 0.000 0.463 211 K N -0.521 119.917 120.400 0.064 0.000 2.147 211 K HA -0.095 4.228 4.320 0.005 0.000 0.205 211 K C 2.062 178.688 176.600 0.043 0.000 1.049 211 K CA 0.581 56.901 56.287 0.055 0.000 0.936 211 K CB -0.184 32.336 32.500 0.033 0.000 0.722 211 K HN 0.171 nan 8.250 nan 0.000 0.446 212 L N 0.971 122.212 121.223 0.029 0.000 2.109 212 L HA -0.077 4.266 4.340 0.005 0.000 0.207 212 L C 1.946 178.806 176.870 -0.016 0.000 1.086 212 L CA 1.452 56.294 54.840 0.003 0.000 0.760 212 L CB -0.273 41.785 42.059 -0.002 0.000 0.910 212 L HN 0.158 nan 8.230 nan 0.000 0.437 213 M N -1.233 118.364 119.600 -0.005 0.000 2.476 213 M HA -0.076 4.407 4.480 0.005 0.000 0.262 213 M C 2.005 178.283 176.300 -0.036 0.000 1.079 213 M CA 1.064 56.305 55.300 -0.099 0.000 1.104 213 M CB -0.877 31.655 32.600 -0.113 0.000 1.409 213 M HN 0.429 nan 8.290 nan 0.000 0.467 214 Q N 0.222 120.094 119.800 0.121 0.000 2.137 214 Q HA -0.088 4.255 4.340 0.005 0.000 0.198 214 Q C 1.917 177.933 176.000 0.027 0.000 0.960 214 Q CA 0.956 56.869 55.803 0.183 0.000 0.847 214 Q CB 0.056 28.895 28.738 0.170 0.000 0.915 214 Q HN 0.554 nan 8.270 nan 0.000 0.448 215 K N 0.010 120.379 120.400 -0.052 0.000 2.103 215 K HA -0.047 4.276 4.320 0.005 0.000 0.204 215 K C 2.019 178.404 176.600 -0.359 0.000 1.052 215 K CA 1.155 57.334 56.287 -0.180 0.000 0.945 215 K CB 0.134 32.566 32.500 -0.113 0.000 0.722 215 K HN -0.006 nan 8.250 nan 0.000 0.443 216 V N 0.393 120.208 119.914 -0.165 0.000 2.436 216 V HA -0.092 4.032 4.120 0.005 0.000 0.240 216 V C 2.035 178.179 176.094 0.084 0.000 1.040 216 V CA 0.994 63.267 62.300 -0.045 0.000 1.052 216 V CB 0.334 32.141 31.823 -0.028 0.000 0.707 216 V HN 0.012 nan 8.190 nan 0.000 0.469 217 V N -2.300 117.532 119.914 -0.137 0.000 2.788 217 V HA 0.101 4.224 4.120 0.005 0.000 0.241 217 V C 0.666 176.648 176.094 -0.187 0.000 1.083 217 V CA 0.223 62.358 62.300 -0.275 0.000 1.103 217 V CB 0.029 31.422 31.823 -0.716 0.000 0.800 217 V HN 0.518 nan 8.190 nan 0.000 0.476 218 W N -0.367 120.956 121.300 0.038 0.000 2.313 218 W HA 0.520 5.182 4.660 0.004 0.000 0.328 218 W C -0.179 176.431 176.519 0.151 0.000 1.197 218 W CA -0.917 56.443 57.345 0.025 0.000 1.235 218 W CB 0.709 30.127 29.460 -0.071 0.000 1.158 218 W HN -0.218 nan 8.180 nan 0.000 0.578 219 V N 2.841 123.028 119.914 0.455 0.000 2.637 219 V HA 0.254 4.377 4.120 0.005 0.000 0.296 219 V C 0.509 176.759 176.094 0.260 0.000 1.046 219 V CA -0.131 62.378 62.300 0.349 0.000 1.066 219 V CB 0.099 32.111 31.823 0.315 0.000 0.968 219 V HN 0.648 nan 8.190 nan 0.000 0.483 220 T N 1.382 116.052 114.554 0.194 0.000 2.901 220 T HA 0.670 5.023 4.350 0.005 0.000 0.293 220 T C 0.878 175.631 174.700 0.088 0.000 1.084 220 T CA -0.118 62.060 62.100 0.130 0.000 1.008 220 T CB 1.997 70.936 68.868 0.117 0.000 1.170 220 T HN 0.628 nan 8.240 nan 0.000 0.509 221 A N 1.099 123.955 122.820 0.060 0.000 1.972 221 A HA -0.086 4.237 4.320 0.005 0.000 0.219 221 A C 2.005 179.614 177.584 0.042 0.000 1.169 221 A CA 1.782 53.844 52.037 0.042 0.000 0.635 221 A CB -1.061 17.957 19.000 0.031 0.000 0.810 221 A HN 0.983 nan 8.150 nan 0.000 0.446 222 D N 0.887 121.315 120.400 0.046 0.000 2.158 222 D HA -0.219 4.424 4.640 0.005 0.000 0.197 222 D C 0.707 177.038 176.300 0.052 0.000 0.995 222 D CA 1.227 55.253 54.000 0.043 0.000 0.846 222 D CB -0.759 40.064 40.800 0.039 0.000 0.941 222 D HN 0.747 nan 8.370 nan 0.000 0.456 223 Q N 0.965 120.809 119.800 0.072 0.000 2.274 223 Q HA 0.262 4.605 4.340 0.005 0.000 0.256 223 Q C -0.449 175.588 176.000 0.061 0.000 0.927 223 Q CA -0.664 55.190 55.803 0.084 0.000 0.939 223 Q CB 0.867 29.691 28.738 0.145 0.000 1.201 223 Q HN -0.024 nan 8.270 nan 0.000 0.426 224 Q N 2.956 122.782 119.800 0.044 0.000 2.301 224 Q HA 0.113 4.456 4.340 0.005 0.000 0.262 224 Q C -0.467 175.540 176.000 0.011 0.000 1.168 224 Q CA 0.590 56.408 55.803 0.025 0.000 0.908 224 Q CB 0.127 28.879 28.738 0.023 0.000 1.348 224 Q HN 0.596 nan 8.270 nan 0.000 0.441 225 E N 2.363 122.555 120.200 -0.013 0.000 2.383 225 E HA 0.429 4.782 4.350 0.005 0.000 0.275 225 E C -2.528 174.008 176.600 -0.107 0.000 0.918 225 E CA -2.079 54.276 56.400 -0.075 0.000 0.764 225 E CB 1.677 31.314 29.700 -0.105 0.000 1.252 225 E HN 0.190 nan 8.360 nan 0.000 0.449 226 P HA -0.015 nan 4.420 nan 0.000 0.264 226 P C 0.450 177.641 177.300 -0.181 0.000 1.183 226 P CA 0.363 63.401 63.100 -0.103 0.000 0.763 226 P CB 0.513 32.187 31.700 -0.043 0.000 0.807 227 A N 5.510 128.327 122.820 -0.005 0.000 1.915 227 A HA -0.202 4.121 4.320 0.005 0.000 0.220 227 A C 1.920 179.512 177.584 0.013 0.000 1.198 227 A CA 2.038 54.087 52.037 0.019 0.000 0.647 227 A CB -1.828 17.221 19.000 0.081 0.000 0.825 227 A HN 0.879 nan 8.150 nan 0.000 0.456 228 W N 1.287 122.616 121.300 0.048 0.000 2.359 228 W HA -0.200 4.463 4.660 0.005 0.000 0.275 228 W C 1.510 178.097 176.519 0.115 0.000 1.217 228 W CA 1.955 59.342 57.345 0.069 0.000 1.196 228 W CB -1.668 27.841 29.460 0.082 0.000 1.129 228 W HN 0.522 nan 8.180 nan 0.000 0.566 229 T N -0.454 113.625 114.554 -0.791 0.000 3.023 229 T HA 0.036 4.389 4.350 0.005 0.000 0.266 229 T C 1.136 175.804 174.700 -0.055 0.000 1.093 229 T CA 0.189 61.843 62.100 -0.743 0.000 1.129 229 T CB -0.624 67.603 68.868 -1.069 0.000 0.899 229 T HN 0.088 nan 8.240 nan 0.000 0.491 230 I N 2.457 123.004 120.570 -0.038 0.000 2.742 230 I HA 0.311 4.484 4.170 0.005 0.000 0.287 230 I C 1.677 177.849 176.117 0.091 0.000 1.186 230 I CA 1.323 62.658 61.300 0.057 0.000 1.417 230 I CB 0.083 38.101 38.000 0.030 0.000 1.377 230 I HN 0.588 nan 8.210 nan 0.000 0.556 231 G N 4.050 112.943 108.800 0.155 0.000 2.254 231 G HA2 -0.182 3.781 3.960 0.005 0.000 0.225 231 G HA3 -0.182 3.781 3.960 0.005 0.000 0.225 231 G C 0.587 175.614 174.900 0.211 0.000 1.003 231 G CA -0.200 44.980 45.100 0.133 0.000 0.622 231 G HN 0.938 nan 8.290 nan 0.000 0.507 232 G N -0.444 108.497 108.800 0.235 0.000 2.516 232 G HA2 0.631 4.594 3.960 0.005 0.000 0.276 232 G HA3 0.631 4.594 3.960 0.005 0.000 0.276 232 G C 0.072 175.040 174.900 0.114 0.000 1.390 232 G CA 0.932 46.081 45.100 0.083 0.000 1.050 232 G HN 1.542 nan 8.290 nan 0.000 0.519 233 S N -2.585 112.855 115.700 -0.434 0.000 2.556 233 S HA 0.432 4.905 4.470 0.005 0.000 0.280 233 S C -1.723 172.683 174.600 -0.323 0.000 1.141 233 S CA -0.710 57.414 58.200 -0.127 0.000 0.883 233 S CB 0.621 63.875 63.200 0.091 0.000 1.103 233 S HN 0.423 nan 8.310 nan 0.000 0.453 234 Y N 2.715 123.071 120.300 0.093 0.000 2.359 234 Y HA 0.406 4.959 4.550 0.005 0.000 0.330 234 Y C 0.807 176.764 175.900 0.095 0.000 1.143 234 Y CA 0.397 58.612 58.100 0.193 0.000 1.318 234 Y CB 0.878 39.462 38.460 0.206 0.000 1.234 234 Y HN 0.620 nan 8.280 nan 0.000 0.522 235 Q N 2.930 122.883 119.800 0.254 0.000 2.325 235 Q HA 0.728 5.071 4.340 0.005 0.000 0.270 235 Q C -1.689 174.394 176.000 0.138 0.000 1.020 235 Q CA -0.956 54.858 55.803 0.017 0.000 0.785 235 Q CB 1.346 30.090 28.738 0.011 0.000 1.259 235 Q HN 0.788 nan 8.270 nan 0.000 0.452 236 A N 4.128 126.938 122.820 -0.017 0.000 2.273 236 A HA 0.606 4.930 4.320 0.005 0.000 0.315 236 A C -0.935 176.660 177.584 0.018 0.000 1.256 236 A CA -0.497 51.534 52.037 -0.009 0.000 0.851 236 A CB 1.061 19.848 19.000 -0.354 0.000 1.172 236 A HN 0.512 nan 8.150 nan 0.000 0.508 237 V N 3.994 123.999 119.914 0.151 0.000 2.459 237 V HA 0.595 4.718 4.120 0.005 0.000 0.295 237 V C -0.192 175.995 176.094 0.154 0.000 1.029 237 V CA -0.735 61.687 62.300 0.204 0.000 0.874 237 V CB 1.440 33.451 31.823 0.313 0.000 0.985 237 V HN 0.874 nan 8.190 nan 0.000 0.438 238 R N 4.097 124.743 120.500 0.244 0.000 2.532 238 R HA 0.560 4.903 4.340 0.005 0.000 0.297 238 R C -1.699 174.670 176.300 0.116 0.000 0.984 238 R CA -0.877 55.297 56.100 0.124 0.000 0.884 238 R CB 2.179 32.541 30.300 0.103 0.000 1.182 238 R HN 0.431 nan 8.270 nan 0.000 0.442 239 L N 4.580 125.792 121.223 -0.019 0.000 2.265 239 L HA 0.520 4.863 4.340 0.005 0.000 0.288 239 L C 0.039 176.923 176.870 0.024 0.000 1.058 239 L CA 0.071 54.890 54.840 -0.034 0.000 0.809 239 L CB 0.743 42.668 42.059 -0.224 0.000 1.179 239 L HN 0.481 nan 8.230 nan 0.000 0.429 240 I N 2.965 123.609 120.570 0.125 0.000 2.500 240 I HA 0.306 4.479 4.170 0.005 0.000 0.286 240 I C -0.227 175.922 176.117 0.054 0.000 1.063 240 I CA -0.591 60.773 61.300 0.106 0.000 1.062 240 I CB 1.717 39.800 38.000 0.137 0.000 1.223 240 I HN 0.535 nan 8.210 nan 0.000 0.435 241 Q N 4.289 124.145 119.800 0.094 0.000 2.293 241 Q HA 0.444 4.787 4.340 0.005 0.000 0.251 241 Q C -1.312 174.805 176.000 0.194 0.000 0.930 241 Q CA -0.348 55.489 55.803 0.057 0.000 0.893 241 Q CB 1.462 30.268 28.738 0.113 0.000 1.215 241 Q HN 0.340 nan 8.270 nan 0.000 0.425 242 F N 1.321 121.241 119.950 -0.049 0.000 2.420 242 F HA 0.357 4.887 4.527 0.005 0.000 0.342 242 F C 0.472 176.299 175.800 0.045 0.000 1.113 242 F CA -1.045 56.923 58.000 -0.053 0.000 1.059 242 F CB 0.957 39.864 39.000 -0.155 0.000 1.128 242 F HN 0.309 nan 8.300 nan 0.000 0.475 243 R N 2.467 123.157 120.500 0.318 0.000 2.441 243 R HA 0.226 4.569 4.340 0.005 0.000 0.300 243 R C 0.827 177.361 176.300 0.389 0.000 1.284 243 R CA -0.154 56.149 56.100 0.338 0.000 1.069 243 R CB 0.252 30.803 30.300 0.418 0.000 1.087 243 R HN 0.552 nan 8.270 nan 0.000 0.519 244 V N 2.553 122.650 119.914 0.305 0.000 2.270 244 V HA -0.241 3.882 4.120 0.005 0.000 0.245 244 V C 1.610 177.898 176.094 0.323 0.000 1.043 244 V CA 1.783 64.258 62.300 0.292 0.000 1.014 244 V CB -0.153 31.797 31.823 0.212 0.000 0.645 244 V HN 0.624 nan 8.190 nan 0.000 0.447 245 E N -0.095 120.269 120.200 0.274 0.000 2.110 245 E HA -0.202 4.152 4.350 0.005 0.000 0.193 245 E C 1.910 178.712 176.600 0.336 0.000 0.988 245 E CA 1.315 57.865 56.400 0.249 0.000 0.804 245 E CB -0.405 29.404 29.700 0.182 0.000 0.745 245 E HN 0.515 nan 8.360 nan 0.000 0.458 246 F N 0.889 120.968 119.950 0.214 0.000 2.026 246 F HA -0.218 4.312 4.527 0.005 0.000 0.296 246 F C 2.030 178.042 175.800 0.352 0.000 1.133 246 F CA 1.306 59.455 58.000 0.249 0.000 1.188 246 F CB -0.934 38.204 39.000 0.230 0.000 0.968 246 F HN 0.203 nan 8.300 nan 0.000 0.476 247 W N 1.587 122.987 121.300 0.167 0.000 2.290 247 W HA -0.326 4.337 4.660 0.005 0.000 0.318 247 W C 1.866 178.338 176.519 -0.078 0.000 1.248 247 W CA 2.247 59.511 57.345 -0.135 0.000 1.263 247 W CB -0.606 28.778 29.460 -0.126 0.000 1.147 247 W HN 0.103 nan 8.180 nan 0.000 0.494 248 D N -0.259 120.247 120.400 0.176 0.000 2.178 248 D HA -0.136 4.508 4.640 0.005 0.000 0.201 248 D C 1.941 178.226 176.300 -0.025 0.000 0.980 248 D CA 1.252 55.288 54.000 0.059 0.000 0.842 248 D CB -0.305 40.585 40.800 0.151 0.000 0.948 248 D HN 0.167 nan 8.370 nan 0.000 0.472 249 R N 0.244 120.771 120.500 0.045 0.000 2.391 249 R HA 0.152 4.495 4.340 0.005 0.000 0.249 249 R C 0.133 176.423 176.300 -0.018 0.000 0.957 249 R CA 0.042 56.167 56.100 0.042 0.000 1.093 249 R CB -0.286 30.092 30.300 0.130 0.000 1.156 249 R HN 0.006 nan 8.270 nan 0.000 0.526 250 T N 3.591 118.034 114.554 -0.186 0.000 2.845 250 T HA 0.281 4.635 4.350 0.005 0.000 0.288 250 T C -2.343 172.163 174.700 -0.324 0.000 0.980 250 T CA -1.340 60.579 62.100 -0.302 0.000 1.071 250 T CB 1.649 70.165 68.868 -0.586 0.000 0.941 250 T HN -0.023 nan 8.240 nan 0.000 0.487 251 P HA 0.037 nan 4.420 nan 0.000 0.266 251 P C 0.862 178.014 177.300 -0.248 0.000 1.193 251 P CA -0.393 62.597 63.100 -0.184 0.000 0.770 251 P CB 0.446 32.075 31.700 -0.119 0.000 0.836 252 L N 4.021 125.132 121.223 -0.187 0.000 2.083 252 L HA -0.154 4.189 4.340 0.005 0.000 0.209 252 L C 2.123 178.931 176.870 -0.103 0.000 1.083 252 L CA 1.918 56.663 54.840 -0.160 0.000 0.752 252 L CB -0.927 41.066 42.059 -0.109 0.000 0.899 252 L HN 0.295 nan 8.230 nan 0.000 0.433 253 K N -0.483 119.866 120.400 -0.085 0.000 2.074 253 K HA -0.279 4.044 4.320 0.005 0.000 0.209 253 K C 2.197 178.761 176.600 -0.060 0.000 1.048 253 K CA 2.072 58.328 56.287 -0.052 0.000 0.926 253 K CB -0.185 32.288 32.500 -0.045 0.000 0.713 253 K HN 0.582 nan 8.250 nan 0.000 0.444 254 E N 0.167 120.294 120.200 -0.120 0.000 2.072 254 E HA -0.192 4.161 4.350 0.005 0.000 0.190 254 E C 2.042 178.524 176.600 -0.196 0.000 0.982 254 E CA 0.912 57.227 56.400 -0.142 0.000 0.803 254 E CB 0.137 29.739 29.700 -0.163 0.000 0.755 254 E HN 0.366 nan 8.360 nan 0.000 0.453 255 Q N 0.241 119.848 119.800 -0.323 0.000 2.045 255 Q HA -0.260 4.083 4.340 0.005 0.000 0.206 255 Q C 2.313 178.393 176.000 0.132 0.000 0.991 255 Q CA 1.908 57.504 55.803 -0.345 0.000 0.851 255 Q CB -0.149 28.343 28.738 -0.409 0.000 0.911 255 Q HN 0.381 nan 8.270 nan 0.000 0.418 256 Q N -0.433 119.509 119.800 0.238 0.000 2.050 256 Q HA -0.135 4.208 4.340 0.005 0.000 0.202 256 Q C 2.205 178.320 176.000 0.192 0.000 0.980 256 Q CA 1.781 57.790 55.803 0.343 0.000 0.840 256 Q CB -0.070 28.794 28.738 0.210 0.000 0.898 256 Q HN 0.418 nan 8.270 nan 0.000 0.424 257 T N 1.422 116.019 114.554 0.072 0.000 2.653 257 T HA -0.214 4.139 4.350 0.005 0.000 0.268 257 T C 1.846 176.549 174.700 0.004 0.000 1.035 257 T CA 1.462 63.580 62.100 0.030 0.000 1.154 257 T CB -0.345 68.517 68.868 -0.011 0.000 0.862 257 T HN 0.200 nan 8.240 nan 0.000 0.441 258 I N -0.242 120.290 120.570 -0.063 0.000 2.179 258 I HA -0.125 4.048 4.170 0.005 0.000 0.242 258 I C 2.053 178.025 176.117 -0.242 0.000 1.088 258 I CA 1.472 62.659 61.300 -0.188 0.000 1.357 258 I CB -0.309 37.511 38.000 -0.300 0.000 1.051 258 I HN 0.125 nan 8.210 nan 0.000 0.409 259 F N 0.563 120.470 119.950 -0.072 0.000 2.293 259 F HA 0.136 4.667 4.527 0.006 0.000 0.297 259 F C 2.005 177.844 175.800 0.064 0.000 1.089 259 F CA 0.952 58.924 58.000 -0.046 0.000 1.377 259 F CB -0.744 38.127 39.000 -0.215 0.000 1.051 259 F HN 0.193 nan 8.300 nan 0.000 0.511 260 G N 0.965 109.915 108.800 0.250 0.000 2.176 260 G HA2 -0.307 3.656 3.960 0.005 0.000 0.252 260 G HA3 -0.307 3.656 3.960 0.005 0.000 0.252 260 G C 0.305 175.339 174.900 0.223 0.000 1.024 260 G CA 0.014 45.233 45.100 0.199 0.000 0.755 260 G HN 0.383 nan 8.290 nan 0.000 0.507 261 R N -0.297 120.384 120.500 0.301 0.000 2.725 261 R HA 0.315 4.658 4.340 0.005 0.000 0.277 261 R C -0.917 175.508 176.300 0.209 0.000 0.987 261 R CA -0.945 55.291 56.100 0.227 0.000 0.901 261 R CB 1.296 31.721 30.300 0.208 0.000 1.207 261 R HN 0.233 nan 8.270 nan 0.000 0.463 262 D N 2.716 123.155 120.400 0.065 0.000 2.412 262 D HA -0.061 4.582 4.640 0.005 0.000 0.257 262 D C 0.663 176.858 176.300 -0.176 0.000 1.217 262 D CA 0.576 54.560 54.000 -0.026 0.000 0.897 262 D CB 1.078 41.849 40.800 -0.049 0.000 1.132 262 D HN 0.446 nan 8.370 nan 0.000 0.493 263 K N 3.317 123.513 120.400 -0.340 0.000 2.044 263 K HA -0.280 4.043 4.320 0.005 0.000 0.210 263 K C 1.937 178.250 176.600 -0.478 0.000 1.049 263 K CA 1.621 57.422 56.287 -0.810 0.000 0.927 263 K CB 0.041 32.027 32.500 -0.857 0.000 0.713 263 K HN 0.509 nan 8.250 nan 0.000 0.443 264 Q N -0.143 119.487 119.800 -0.282 0.000 2.079 264 Q HA -0.123 4.220 4.340 0.005 0.000 0.200 264 Q C 1.668 177.573 176.000 -0.159 0.000 0.974 264 Q CA 2.362 58.047 55.803 -0.197 0.000 0.840 264 Q CB 0.012 28.666 28.738 -0.141 0.000 0.898 264 Q HN 0.484 nan 8.270 nan 0.000 0.430 265 T N -4.853 109.617 114.554 -0.139 0.000 3.037 265 T HA 0.304 4.657 4.350 0.005 0.000 0.251 265 T C 1.421 176.061 174.700 -0.099 0.000 1.079 265 T CA 0.468 62.505 62.100 -0.105 0.000 1.067 265 T CB 0.341 69.152 68.868 -0.095 0.000 0.948 265 T HN 0.548 nan 8.240 nan 0.000 0.496 266 G N 1.732 110.459 108.800 -0.122 0.000 2.189 266 G HA2 -0.120 3.844 3.960 0.005 0.000 0.267 266 G HA3 -0.120 3.844 3.960 0.005 0.000 0.267 266 G C 0.364 175.227 174.900 -0.062 0.000 0.975 266 G CA 0.121 45.163 45.100 -0.098 0.000 0.644 266 G HN 1.232 nan 8.290 nan 0.000 0.537 267 A N 0.628 123.418 122.820 -0.050 0.000 2.407 267 A HA 0.657 4.980 4.320 0.005 0.000 0.248 267 A C -1.274 176.312 177.584 0.003 0.000 1.082 267 A CA -0.649 51.374 52.037 -0.023 0.000 0.785 267 A CB 0.298 19.280 19.000 -0.030 0.000 1.020 267 A HN 0.204 nan 8.150 nan 0.000 0.489 268 P HA 0.080 nan 4.420 nan 0.000 0.266 268 P C -0.405 176.921 177.300 0.044 0.000 1.193 268 P CA 0.100 63.225 63.100 0.042 0.000 0.770 268 P CB 0.272 31.987 31.700 0.024 0.000 0.836 269 L N 2.112 123.376 121.223 0.068 0.000 2.499 269 L HA 0.168 4.511 4.340 0.005 0.000 0.273 269 L C 1.644 178.539 176.870 0.041 0.000 1.195 269 L CA 0.992 55.866 54.840 0.057 0.000 0.882 269 L CB -0.731 41.374 42.059 0.076 0.000 1.133 269 L HN 0.815 nan 8.230 nan 0.000 0.483 270 G N 3.060 111.875 108.800 0.024 0.000 2.143 270 G HA2 -0.266 3.698 3.960 0.005 0.000 0.249 270 G HA3 -0.266 3.698 3.960 0.005 0.000 0.249 270 G C -0.104 174.803 174.900 0.013 0.000 0.981 270 G CA 0.242 45.353 45.100 0.017 0.000 0.665 270 G HN 0.493 nan 8.290 nan 0.000 0.528 271 M N -1.463 118.142 119.600 0.009 0.000 2.691 271 M HA 0.492 4.976 4.480 0.005 0.000 0.293 271 M C 0.926 177.212 176.300 -0.023 0.000 1.259 271 M CA -0.842 54.464 55.300 0.010 0.000 0.827 271 M CB 1.670 34.287 32.600 0.028 0.000 1.753 271 M HN -0.051 nan 8.290 nan 0.000 0.465 272 Q N -0.466 119.308 119.800 -0.044 0.000 2.378 272 Q HA 0.180 4.523 4.340 0.005 0.000 0.216 272 Q C -0.341 175.462 176.000 -0.330 0.000 0.892 272 Q CA 0.526 56.214 55.803 -0.193 0.000 0.931 272 Q CB 0.861 29.442 28.738 -0.261 0.000 1.086 272 Q HN 0.499 nan 8.270 nan 0.000 0.528 273 H N 0.187 119.256 119.070 -0.001 0.000 2.469 273 H HA 0.132 4.691 4.556 0.005 0.000 0.342 273 H C 0.412 175.741 175.328 0.001 0.000 1.115 273 H CA -0.167 55.887 56.048 0.009 0.000 1.204 273 H CB 1.819 31.596 29.762 0.024 0.000 1.492 273 H HN 0.164 nan 8.280 nan 0.000 0.499 274 E N 1.980 122.246 120.200 0.110 0.000 2.070 274 E HA -0.209 4.144 4.350 0.005 0.000 0.197 274 E C 0.137 176.677 176.600 -0.100 0.000 1.004 274 E CA 1.339 57.735 56.400 -0.006 0.000 0.805 274 E CB 0.177 29.874 29.700 -0.005 0.000 0.744 274 E HN 0.587 nan 8.360 nan 0.000 0.451 275 H N 0.428 119.534 119.070 0.059 0.000 2.610 275 H HA 0.134 4.693 4.556 0.005 0.000 0.302 275 H C -0.814 174.526 175.328 0.022 0.000 1.063 275 H CA -0.340 55.725 56.048 0.029 0.000 1.159 275 H CB 0.051 29.821 29.762 0.013 0.000 1.427 275 H HN 0.025 nan 8.280 nan 0.000 0.553 276 D N 0.064 120.517 120.400 0.088 0.000 2.362 276 D HA 0.066 4.709 4.640 0.005 0.000 0.242 276 D C -0.040 176.264 176.300 0.006 0.000 1.132 276 D CA -0.138 53.895 54.000 0.054 0.000 0.907 276 D CB 1.420 42.261 40.800 0.067 0.000 1.195 276 D HN -0.054 nan 8.370 nan 0.000 0.429 277 V N 4.031 123.934 119.914 -0.018 0.000 2.407 277 V HA 0.286 4.409 4.120 0.005 0.000 0.278 277 V C -1.867 174.157 176.094 -0.117 0.000 1.037 277 V CA -1.387 60.871 62.300 -0.069 0.000 0.900 277 V CB 1.334 33.117 31.823 -0.068 0.000 0.983 277 V HN 0.497 nan 8.190 nan 0.000 0.459 278 P HA 0.161 nan 4.420 nan 0.000 0.272 278 P C -0.897 176.167 177.300 -0.394 0.000 1.223 278 P CA -0.207 62.723 63.100 -0.283 0.000 0.784 278 P CB 0.833 32.293 31.700 -0.401 0.000 0.923 279 D N 1.271 121.536 120.400 -0.226 0.000 2.479 279 D HA 0.128 4.771 4.640 0.005 0.000 0.247 279 D C 0.359 176.652 176.300 -0.011 0.000 1.119 279 D CA -0.522 53.396 54.000 -0.136 0.000 0.922 279 D CB -0.099 40.673 40.800 -0.046 0.000 1.014 279 D HN 0.110 nan 8.370 nan 0.000 0.510 280 Y N 1.644 121.946 120.300 0.004 0.000 2.263 280 Y HA 0.024 4.577 4.550 0.005 0.000 0.292 280 Y C 2.395 178.295 175.900 0.000 0.000 1.130 280 Y CA 0.879 58.980 58.100 0.001 0.000 1.179 280 Y CB -0.859 37.599 38.460 -0.003 0.000 0.998 280 Y HN 0.478 nan 8.280 nan 0.000 0.532 281 A N -1.274 121.633 122.820 0.144 0.000 2.015 281 A HA -0.152 4.171 4.320 0.005 0.000 0.219 281 A C 2.535 180.154 177.584 0.058 0.000 1.163 281 A CA 1.679 53.766 52.037 0.082 0.000 0.646 281 A CB -0.868 18.163 19.000 0.052 0.000 0.806 281 A HN 0.347 nan 8.150 nan 0.000 0.448 282 S N -0.844 114.889 115.700 0.055 0.000 2.402 282 S HA -0.116 4.357 4.470 0.005 0.000 0.229 282 S C 0.697 175.326 174.600 0.048 0.000 1.021 282 S CA 1.228 59.453 58.200 0.042 0.000 0.974 282 S CB -0.197 63.023 63.200 0.032 0.000 0.800 282 S HN 0.583 nan 8.310 nan 0.000 0.484 283 D N 0.308 120.751 120.400 0.071 0.000 2.795 283 D HA 0.305 4.948 4.640 0.005 0.000 0.335 283 D C -1.676 174.652 176.300 0.047 0.000 1.262 283 D CA -1.961 52.076 54.000 0.062 0.000 0.885 283 D CB 1.061 41.910 40.800 0.082 0.000 1.047 283 D HN 0.171 nan 8.370 nan 0.000 0.500 284 P HA -0.081 nan 4.420 nan 0.000 0.223 284 P C 0.898 178.195 177.300 -0.005 0.000 1.151 284 P CA 0.722 63.829 63.100 0.012 0.000 0.787 284 P CB 0.636 32.343 31.700 0.011 0.000 0.788 285 E N -0.047 120.152 120.200 -0.000 0.000 2.076 285 E HA 0.038 4.391 4.350 0.005 0.000 0.190 285 E C 1.393 177.984 176.600 -0.015 0.000 0.979 285 E CA 1.264 57.659 56.400 -0.008 0.000 0.807 285 E CB -0.647 29.051 29.700 -0.002 0.000 0.761 285 E HN 0.335 nan 8.360 nan 0.000 0.454 286 G N 1.836 110.633 108.800 -0.006 0.000 2.427 286 G HA2 -0.212 3.751 3.960 0.005 0.000 0.193 286 G HA3 -0.212 3.751 3.960 0.005 0.000 0.193 286 G C 0.498 175.399 174.900 0.002 0.000 1.086 286 G CA 0.263 45.357 45.100 -0.010 0.000 0.818 286 G HN 0.150 nan 8.290 nan 0.000 0.490 287 K N -0.876 119.532 120.400 0.013 0.000 2.361 287 K HA 0.306 4.629 4.320 0.005 0.000 0.196 287 K C 2.043 178.656 176.600 0.022 0.000 1.039 287 K CA 1.010 57.305 56.287 0.013 0.000 1.001 287 K CB 0.521 33.028 32.500 0.012 0.000 0.795 287 K HN 0.370 nan 8.250 nan 0.000 0.495 288 V N 0.675 120.611 119.914 0.036 0.000 2.743 288 V HA 0.142 4.265 4.120 0.005 0.000 0.237 288 V C 0.656 176.788 176.094 0.063 0.000 1.113 288 V CA 0.534 62.863 62.300 0.048 0.000 1.141 288 V CB 0.486 32.343 31.823 0.056 0.000 0.873 288 V HN 0.072 nan 8.190 nan 0.000 0.486 289 I N 0.958 121.575 120.570 0.078 0.000 2.411 289 I HA 0.577 4.750 4.170 0.005 0.000 0.284 289 I C 0.253 176.381 176.117 0.018 0.000 1.012 289 I CA -0.547 60.807 61.300 0.089 0.000 1.119 289 I CB 1.486 39.606 38.000 0.201 0.000 1.261 289 I HN 0.169 nan 8.210 nan 0.000 0.448 290 A N 5.210 128.031 122.820 0.002 0.000 2.547 290 A HA 0.111 4.434 4.320 0.005 0.000 0.233 290 A C 1.001 178.537 177.584 -0.081 0.000 1.067 290 A CA -0.025 51.994 52.037 -0.031 0.000 0.763 290 A CB 0.281 19.267 19.000 -0.024 0.000 1.007 290 A HN 0.742 nan 8.150 nan 0.000 0.506 291 L N 0.793 121.967 121.223 -0.082 0.000 2.141 291 L HA -0.061 4.282 4.340 0.005 0.000 0.209 291 L C 1.742 178.549 176.870 -0.105 0.000 1.094 291 L CA 2.369 57.144 54.840 -0.109 0.000 0.763 291 L CB -0.575 41.435 42.059 -0.081 0.000 0.908 291 L HN 0.892 nan 8.230 nan 0.000 0.437 292 D N -2.324 118.029 120.400 -0.079 0.000 2.340 292 D HA 0.022 4.666 4.640 0.005 0.000 0.217 292 D C 0.881 177.138 176.300 -0.072 0.000 1.081 292 D CA 0.208 54.165 54.000 -0.073 0.000 0.842 292 D CB -0.471 40.295 40.800 -0.057 0.000 0.934 292 D HN 0.224 nan 8.370 nan 0.000 0.511 293 S N -0.467 115.192 115.700 -0.069 0.000 2.568 293 S HA -0.049 4.424 4.470 0.005 0.000 0.282 293 S C 1.231 175.816 174.600 -0.025 0.000 1.338 293 S CA -0.165 58.010 58.200 -0.041 0.000 1.045 293 S CB 1.117 64.313 63.200 -0.007 0.000 0.873 293 S HN 0.281 nan 8.310 nan 0.000 0.516 294 H N 2.610 121.621 119.070 -0.099 0.000 2.353 294 H HA -0.010 4.549 4.556 0.005 0.000 0.300 294 H C 1.676 177.012 175.328 0.014 0.000 1.090 294 H CA 2.147 58.154 56.048 -0.068 0.000 1.327 294 H CB -0.194 29.524 29.762 -0.073 0.000 1.383 294 H HN 0.732 nan 8.280 nan 0.000 0.508 295 I N -0.289 120.293 120.570 0.020 0.000 2.179 295 I HA -0.255 3.918 4.170 0.005 0.000 0.242 295 I C 2.565 178.685 176.117 0.006 0.000 1.088 295 I CA 1.524 62.839 61.300 0.025 0.000 1.357 295 I CB -0.225 37.877 38.000 0.171 0.000 1.051 295 I HN 0.246 nan 8.210 nan 0.000 0.409 296 R N 0.436 120.899 120.500 -0.061 0.000 2.073 296 R HA -0.083 4.260 4.340 0.005 0.000 0.229 296 R C 2.332 178.483 176.300 -0.248 0.000 1.120 296 R CA 1.190 57.106 56.100 -0.307 0.000 0.967 296 R CB -0.114 29.852 30.300 -0.558 0.000 0.862 296 R HN 0.377 nan 8.270 nan 0.000 0.436 297 L N -0.117 120.988 121.223 -0.196 0.000 2.005 297 L HA -0.095 4.249 4.340 0.005 0.000 0.207 297 L C 2.619 179.388 176.870 -0.169 0.000 1.072 297 L CA 1.356 56.094 54.840 -0.171 0.000 0.744 297 L CB -0.589 41.380 42.059 -0.149 0.000 0.895 297 L HN 0.309 nan 8.230 nan 0.000 0.433 298 A N -0.561 122.121 122.820 -0.230 0.000 1.972 298 A HA -0.185 4.138 4.320 0.005 0.000 0.219 298 A C 0.939 178.452 177.584 -0.119 0.000 1.169 298 A CA 1.701 53.597 52.037 -0.235 0.000 0.635 298 A CB -0.392 18.359 19.000 -0.415 0.000 0.810 298 A HN 0.506 nan 8.150 nan 0.000 0.446 299 N N -1.662 117.003 118.700 -0.059 0.000 2.664 299 N HA 0.260 5.003 4.740 0.005 0.000 0.268 299 N C -2.933 172.661 175.510 0.139 0.000 1.222 299 N CA -1.507 51.560 53.050 0.029 0.000 0.805 299 N CB 1.556 40.071 38.487 0.046 0.000 1.399 299 N HN -0.127 nan 8.380 nan 0.000 0.547 300 P HA 0.065 nan 4.420 nan 0.000 0.255 300 P C -0.767 176.725 177.300 0.320 0.000 1.301 300 P CA 0.071 63.262 63.100 0.152 0.000 0.817 300 P CB -0.148 31.554 31.700 0.004 0.000 1.259 301 R N 0.131 120.760 120.500 0.214 0.000 2.788 301 R HA -0.121 4.222 4.340 0.005 0.000 0.258 301 R C 0.427 176.780 176.300 0.088 0.000 0.895 301 R CA 0.921 57.083 56.100 0.103 0.000 0.702 301 R CB -2.651 27.646 30.300 -0.006 0.000 1.661 301 R HN 0.394 nan 8.270 nan 0.000 0.520 302 T N -3.233 111.359 114.554 0.063 0.000 2.573 302 T HA 0.736 5.089 4.350 0.005 0.000 0.259 302 T C 1.075 175.792 174.700 0.028 0.000 0.886 302 T CA -0.380 61.747 62.100 0.045 0.000 1.110 302 T CB 1.457 70.351 68.868 0.044 0.000 1.421 302 T HN 0.186 nan 8.240 nan 0.000 0.523 303 A N 0.461 123.294 122.820 0.022 0.000 1.878 303 A HA 0.105 4.428 4.320 0.005 0.000 0.213 303 A C 2.151 179.746 177.584 0.018 0.000 1.192 303 A CA 1.434 53.481 52.037 0.017 0.000 0.619 303 A CB -1.177 17.831 19.000 0.014 0.000 0.837 303 A HN 0.983 nan 8.150 nan 0.000 0.446 304 E N 0.194 120.404 120.200 0.016 0.000 2.118 304 E HA -0.146 4.207 4.350 0.005 0.000 0.195 304 E C 1.855 178.465 176.600 0.016 0.000 0.992 304 E CA 1.665 58.074 56.400 0.014 0.000 0.804 304 E CB -0.540 29.165 29.700 0.008 0.000 0.741 304 E HN 0.379 nan 8.360 nan 0.000 0.458 305 S N 0.892 116.604 115.700 0.019 0.000 2.365 305 S HA -0.307 4.166 4.470 0.005 0.000 0.221 305 S C 1.800 176.415 174.600 0.025 0.000 1.037 305 S CA 1.491 59.703 58.200 0.020 0.000 1.060 305 S CB -0.539 62.680 63.200 0.031 0.000 0.974 305 S HN 0.398 nan 8.310 nan 0.000 0.427 306 E N 1.283 121.499 120.200 0.027 0.000 2.370 306 E HA -0.286 4.067 4.350 0.005 0.000 0.232 306 E C 1.968 178.595 176.600 0.044 0.000 1.117 306 E CA 2.060 58.478 56.400 0.029 0.000 0.963 306 E CB -0.449 29.265 29.700 0.022 0.000 0.810 306 E HN 0.642 nan 8.360 nan 0.000 0.464 307 S N -1.439 114.290 115.700 0.048 0.000 2.515 307 S HA -0.071 4.402 4.470 0.005 0.000 0.231 307 S C 1.655 176.309 174.600 0.091 0.000 0.987 307 S CA 0.911 59.159 58.200 0.080 0.000 0.936 307 S CB -0.024 63.215 63.200 0.065 0.000 0.766 307 S HN 0.311 nan 8.310 nan 0.000 0.528 308 S N 0.517 116.250 115.700 0.053 0.000 2.629 308 S HA 0.409 4.883 4.470 0.005 0.000 0.236 308 S C 0.249 174.874 174.600 0.041 0.000 1.010 308 S CA -0.836 57.383 58.200 0.031 0.000 0.981 308 S CB -0.600 62.597 63.200 -0.004 0.000 0.919 308 S HN 0.363 nan 8.310 nan 0.000 0.514 309 L N 1.410 122.668 121.223 0.059 0.000 2.475 309 L HA 0.792 5.135 4.340 0.005 0.000 0.253 309 L C 0.068 176.984 176.870 0.076 0.000 1.198 309 L CA -0.596 54.279 54.840 0.057 0.000 0.814 309 L CB -0.443 41.644 42.059 0.045 0.000 1.134 309 L HN 0.499 nan 8.230 nan 0.000 0.478 310 M N -0.039 119.603 119.600 0.071 0.000 2.833 310 M HA 0.613 5.096 4.480 0.005 0.000 0.270 310 M C -1.823 174.511 176.300 0.057 0.000 1.209 310 M CA -0.877 54.470 55.300 0.079 0.000 0.826 310 M CB 2.021 34.691 32.600 0.117 0.000 1.657 310 M HN 0.444 nan 8.290 nan 0.000 0.492 311 L N 1.960 123.212 121.223 0.049 0.000 2.280 311 L HA 0.609 4.952 4.340 0.005 0.000 0.287 311 L C -0.903 175.990 176.870 0.038 0.000 1.023 311 L CA 0.012 54.872 54.840 0.033 0.000 0.819 311 L CB 1.258 43.312 42.059 -0.009 0.000 1.212 311 L HN 0.694 nan 8.230 nan 0.000 0.420 312 R N 4.271 124.773 120.500 0.003 0.000 2.312 312 R HA 0.513 4.856 4.340 0.005 0.000 0.311 312 R C -0.070 176.193 176.300 -0.062 0.000 1.004 312 R CA -0.440 55.606 56.100 -0.090 0.000 0.902 312 R CB 1.172 31.444 30.300 -0.047 0.000 1.073 312 R HN 0.520 nan 8.270 nan 0.000 0.457 313 R N 1.617 122.061 120.500 -0.092 0.000 2.688 313 R HA 0.183 4.527 4.340 0.005 0.000 0.396 313 R C -0.384 175.923 176.300 0.012 0.000 1.081 313 R CA -0.214 55.889 56.100 0.005 0.000 1.093 313 R CB 0.948 31.338 30.300 0.149 0.000 1.338 313 R HN 0.847 nan 8.270 nan 0.000 0.613 314 G N 0.103 108.849 108.800 -0.089 0.000 2.539 314 G HA2 0.215 4.178 3.960 0.005 0.000 0.258 314 G HA3 0.215 4.178 3.960 0.005 0.000 0.258 314 G C -1.101 173.787 174.900 -0.019 0.000 1.202 314 G CA 0.046 45.141 45.100 -0.008 0.000 0.851 314 G HN 0.171 nan 8.290 nan 0.000 0.556 315 Y N -0.853 119.430 120.300 -0.027 0.000 2.570 315 Y HA 0.473 5.025 4.550 0.003 0.000 0.345 315 Y C 0.640 176.450 175.900 -0.149 0.000 1.014 315 Y CA -0.599 57.452 58.100 -0.081 0.000 1.063 315 Y CB 2.339 40.773 38.460 -0.043 0.000 1.272 315 Y HN 0.506 nan 8.280 nan 0.000 0.477 316 S N 1.690 117.237 115.700 -0.256 0.000 2.584 316 S HA 0.416 4.889 4.470 0.005 0.000 0.273 316 S C -1.303 173.060 174.600 -0.396 0.000 1.311 316 S CA -0.512 57.390 58.200 -0.497 0.000 1.034 316 S CB 0.261 62.904 63.200 -0.928 0.000 0.939 316 S HN 0.500 nan 8.310 nan 0.000 0.513 317 Y N -0.657 119.500 120.300 -0.238 0.000 2.536 317 Y HA 0.809 5.361 4.550 0.004 0.000 0.347 317 Y C -0.520 175.455 175.900 0.124 0.000 1.000 317 Y CA -1.127 56.987 58.100 0.022 0.000 1.051 317 Y CB 1.452 39.914 38.460 0.003 0.000 1.259 317 Y HN 0.469 nan 8.280 nan 0.000 0.468 318 S N 3.868 119.831 115.700 0.438 0.000 2.750 318 S HA 0.596 5.069 4.470 0.005 0.000 0.276 318 S C -1.133 173.626 174.600 0.266 0.000 1.165 318 S CA -0.522 57.843 58.200 0.275 0.000 1.047 318 S CB 0.308 63.674 63.200 0.277 0.000 1.056 318 S HN 0.880 nan 8.310 nan 0.000 0.481 319 L N 3.675 125.047 121.223 0.248 0.000 2.675 319 L HA 0.735 5.078 4.340 0.005 0.000 0.190 319 L C 1.649 178.586 176.870 0.111 0.000 1.372 319 L CA 0.284 55.228 54.840 0.173 0.000 2.736 319 L CB -0.435 41.725 42.059 0.169 0.000 2.582 319 L HN 0.704 nan 8.230 nan 0.000 1.043 320 G N -1.030 107.827 108.800 0.096 0.000 3.407 320 G HA2 0.487 4.450 3.960 0.005 0.000 0.187 320 G HA3 0.487 4.450 3.960 0.005 0.000 0.187 320 G C -1.310 173.633 174.900 0.072 0.000 1.262 320 G CA -0.136 45.007 45.100 0.071 0.000 0.808 320 G HN 0.020 nan 8.290 nan 0.000 0.687 321 V N 1.684 121.632 119.914 0.058 0.000 2.448 321 V HA 0.446 4.570 4.120 0.005 0.000 0.295 321 V C 0.784 176.908 176.094 0.050 0.000 1.025 321 V CA -0.440 61.893 62.300 0.055 0.000 0.859 321 V CB 0.952 32.801 31.823 0.044 0.000 0.988 321 V HN 0.998 nan 8.190 nan 0.000 0.431 322 T N 1.235 115.822 114.554 0.054 0.000 2.724 322 T HA -0.050 4.303 4.350 0.005 0.000 0.324 322 T C 1.202 175.922 174.700 0.032 0.000 1.071 322 T CA 0.597 62.724 62.100 0.045 0.000 1.061 322 T CB 0.231 69.128 68.868 0.049 0.000 0.990 322 T HN 0.656 nan 8.240 nan 0.000 0.543 323 N N 0.751 119.466 118.700 0.024 0.000 2.149 323 N HA -0.161 4.582 4.740 0.005 0.000 0.188 323 N C 1.759 177.279 175.510 0.016 0.000 1.019 323 N CA 1.745 54.805 53.050 0.017 0.000 0.857 323 N CB -0.500 37.994 38.487 0.011 0.000 0.997 323 N HN 0.757 nan 8.380 nan 0.000 0.426 324 S N -1.991 113.719 115.700 0.017 0.000 2.650 324 S HA 0.308 4.781 4.470 0.005 0.000 0.219 324 S C 1.348 175.959 174.600 0.018 0.000 0.960 324 S CA 0.280 58.488 58.200 0.013 0.000 0.925 324 S CB -0.246 62.959 63.200 0.009 0.000 0.775 324 S HN 0.549 nan 8.310 nan 0.000 0.525 325 G N -0.183 108.632 108.800 0.025 0.000 2.175 325 G HA2 -0.227 3.736 3.960 0.005 0.000 0.244 325 G HA3 -0.227 3.736 3.960 0.005 0.000 0.244 325 G C -0.078 174.845 174.900 0.039 0.000 0.982 325 G CA -0.012 45.105 45.100 0.029 0.000 0.641 325 G HN 0.543 nan 8.290 nan 0.000 0.527 326 Q N -0.422 119.405 119.800 0.046 0.000 2.185 326 Q HA 0.755 5.098 4.340 0.005 0.000 0.225 326 Q C 0.940 176.983 176.000 0.072 0.000 0.983 326 Q CA -0.548 55.294 55.803 0.064 0.000 0.950 326 Q CB 0.646 29.428 28.738 0.073 0.000 1.176 326 Q HN 0.363 nan 8.270 nan 0.000 0.510 327 L N 1.428 122.703 121.223 0.086 0.000 2.410 327 L HA 0.122 4.465 4.340 0.005 0.000 0.273 327 L C -0.004 176.918 176.870 0.087 0.000 1.144 327 L CA -0.226 54.666 54.840 0.086 0.000 0.863 327 L CB 0.350 42.465 42.059 0.093 0.000 1.140 327 L HN 0.479 nan 8.230 nan 0.000 0.463 328 D N 5.764 126.220 120.400 0.093 0.000 2.374 328 D HA 0.437 5.080 4.640 0.005 0.000 0.240 328 D C -0.530 175.832 176.300 0.104 0.000 1.229 328 D CA 0.273 54.348 54.000 0.125 0.000 0.895 328 D CB 0.418 41.308 40.800 0.149 0.000 1.046 328 D HN 0.356 nan 8.370 nan 0.000 0.498 329 M N 1.798 121.364 119.600 -0.057 0.000 2.520 329 M HA 0.591 5.074 4.480 0.005 0.000 0.280 329 M C -0.036 175.680 176.300 -0.973 0.000 1.232 329 M CA -0.742 54.288 55.300 -0.450 0.000 0.892 329 M CB 2.760 35.248 32.600 -0.187 0.000 1.728 329 M HN 0.420 nan 8.290 nan 0.000 0.475 330 G N 0.853 108.572 108.800 -1.802 0.000 2.336 330 G HA2 0.464 4.428 3.960 0.005 0.000 0.286 330 G HA3 0.464 4.428 3.960 0.005 0.000 0.286 330 G C -2.803 171.116 174.900 -1.634 0.000 1.269 330 G CA -0.849 42.910 45.100 -2.235 0.000 0.873 330 G HN 0.652 nan 8.290 nan 0.000 0.494 331 L N 0.486 121.163 121.223 -0.910 0.000 2.322 331 L HA 0.752 5.095 4.340 0.005 0.000 0.281 331 L C -0.369 176.630 176.870 0.216 0.000 1.014 331 L CA -0.773 53.984 54.840 -0.138 0.000 0.815 331 L CB 1.375 43.513 42.059 0.131 0.000 1.247 331 L HN 0.453 nan 8.230 nan 0.000 0.421 332 L N 6.056 127.440 121.223 0.269 0.000 2.334 332 L HA 0.263 4.606 4.340 0.005 0.000 0.286 332 L C -0.634 176.385 176.870 0.249 0.000 1.108 332 L CA -0.108 54.877 54.840 0.241 0.000 0.875 332 L CB -0.204 41.970 42.059 0.191 0.000 1.246 332 L HN 0.562 nan 8.230 nan 0.000 0.439 333 F N 5.141 125.162 119.950 0.118 0.000 2.404 333 F HA 0.529 5.059 4.527 0.005 0.000 0.358 333 F C -0.339 175.514 175.800 0.089 0.000 1.120 333 F CA -0.522 57.548 58.000 0.117 0.000 1.144 333 F CB 0.874 39.953 39.000 0.132 0.000 1.133 333 F HN 0.032 nan 8.300 nan 0.000 0.495 334 V N 6.156 125.756 119.914 -0.524 0.000 2.588 334 V HA 0.517 4.640 4.120 0.005 0.000 0.304 334 V C -0.377 175.315 176.094 -0.670 0.000 1.042 334 V CA -0.881 61.162 62.300 -0.427 0.000 0.877 334 V CB 1.030 32.759 31.823 -0.157 0.000 0.996 334 V HN 1.069 nan 8.190 nan 0.000 0.425 335 C N 2.675 121.633 119.300 -0.571 0.000 3.080 335 C HA 0.916 5.380 4.460 0.005 0.000 0.307 335 C C -1.326 173.378 174.990 -0.477 0.000 1.311 335 C CA -0.961 57.830 59.018 -0.379 0.000 1.533 335 C CB 1.340 29.008 27.740 -0.120 0.000 1.970 335 C HN 0.757 nan 8.230 nan 0.000 0.467 336 Y N 1.756 122.037 120.300 -0.031 0.000 2.425 336 Y HA 0.705 5.258 4.550 0.004 0.000 0.344 336 Y C 0.086 175.974 175.900 -0.020 0.000 0.969 336 Y CA -0.168 57.910 58.100 -0.037 0.000 1.052 336 Y CB 1.774 40.146 38.460 -0.147 0.000 1.215 336 Y HN 0.870 nan 8.280 nan 0.000 0.451 337 Q N 1.952 121.859 119.800 0.178 0.000 2.462 337 Q HA 0.218 4.561 4.340 0.005 0.000 0.285 337 Q C -0.095 176.038 176.000 0.222 0.000 1.035 337 Q CA -0.840 55.051 55.803 0.148 0.000 0.799 337 Q CB 1.306 30.090 28.738 0.076 0.000 1.452 337 Q HN 0.973 nan 8.270 nan 0.000 0.404 338 H N -0.285 118.878 119.070 0.156 0.000 2.462 338 H HA 0.155 4.714 4.556 0.005 0.000 0.292 338 H C -0.696 174.851 175.328 0.364 0.000 1.049 338 H CA 1.042 57.242 56.048 0.254 0.000 1.334 338 H CB 0.742 30.603 29.762 0.165 0.000 1.404 338 H HN 0.600 nan 8.280 nan 0.000 0.544 339 D N 0.280 120.387 120.400 -0.489 0.000 2.736 339 D HA 0.071 4.715 4.640 0.005 0.000 0.243 339 D C 0.597 176.577 176.300 -0.533 0.000 1.304 339 D CA -0.543 53.146 54.000 -0.518 0.000 0.934 339 D CB 2.201 42.698 40.800 -0.504 0.000 1.382 339 D HN 0.118 nan 8.370 nan 0.000 0.571 340 L N 4.581 125.284 121.223 -0.866 0.000 2.046 340 L HA -0.059 4.284 4.340 0.005 0.000 0.208 340 L C 2.075 178.758 176.870 -0.312 0.000 1.077 340 L CA 2.012 56.541 54.840 -0.518 0.000 0.747 340 L CB -0.343 41.349 42.059 -0.611 0.000 0.896 340 L HN 0.634 nan 8.230 nan 0.000 0.432 341 E N -0.421 119.586 120.200 -0.322 0.000 2.015 341 E HA -0.267 4.087 4.350 0.005 0.000 0.191 341 E C 2.146 178.662 176.600 -0.141 0.000 0.991 341 E CA 1.364 57.656 56.400 -0.180 0.000 0.802 341 E CB -0.152 29.456 29.700 -0.154 0.000 0.759 341 E HN 0.444 nan 8.360 nan 0.000 0.447 342 K N -0.127 120.172 120.400 -0.168 0.000 2.218 342 K HA -0.124 4.199 4.320 0.005 0.000 0.205 342 K C 1.526 178.067 176.600 -0.098 0.000 1.046 342 K CA 0.998 57.211 56.287 -0.122 0.000 0.933 342 K CB -0.072 32.342 32.500 -0.145 0.000 0.728 342 K HN 0.246 nan 8.250 nan 0.000 0.454 343 G N 0.364 109.095 108.800 -0.115 0.000 2.992 343 G HA2 -0.080 3.883 3.960 0.005 0.000 0.195 343 G HA3 -0.080 3.883 3.960 0.005 0.000 0.195 343 G C 0.833 175.740 174.900 0.011 0.000 2.032 343 G CA -0.128 44.951 45.100 -0.034 0.000 0.831 343 G HN 0.149 nan 8.290 nan 0.000 0.647 344 F N 1.230 121.141 119.950 -0.065 0.000 2.065 344 F HA -0.110 4.420 4.527 0.005 0.000 0.298 344 F C 2.604 178.360 175.800 -0.073 0.000 1.112 344 F CA 1.749 59.728 58.000 -0.035 0.000 1.212 344 F CB -0.341 38.662 39.000 0.004 0.000 0.975 344 F HN 0.054 nan 8.300 nan 0.000 0.476 345 L N -0.483 120.765 121.223 0.042 0.000 2.051 345 L HA -0.313 4.030 4.340 0.005 0.000 0.214 345 L C 2.372 179.175 176.870 -0.112 0.000 1.076 345 L CA 2.055 56.903 54.840 0.015 0.000 0.758 345 L CB -1.316 40.775 42.059 0.053 0.000 0.890 345 L HN 0.228 nan 8.230 nan 0.000 0.433 346 T N -0.769 113.716 114.554 -0.115 0.000 2.777 346 T HA -0.110 4.243 4.350 0.005 0.000 0.266 346 T C 1.968 176.569 174.700 -0.164 0.000 1.040 346 T CA 1.256 63.292 62.100 -0.107 0.000 1.141 346 T CB -0.084 68.740 68.868 -0.074 0.000 0.868 346 T HN 0.081 nan 8.240 nan 0.000 0.444 347 V N 1.384 121.162 119.914 -0.227 0.000 2.427 347 V HA -0.137 3.986 4.120 0.005 0.000 0.248 347 V C 2.551 178.408 176.094 -0.395 0.000 1.051 347 V CA 1.551 63.691 62.300 -0.266 0.000 1.048 347 V CB -0.641 31.045 31.823 -0.228 0.000 0.666 347 V HN 0.337 nan 8.190 nan 0.000 0.456 348 Q N 0.795 120.207 119.800 -0.645 0.000 2.172 348 Q HA -0.165 4.178 4.340 0.005 0.000 0.200 348 Q C 2.191 177.918 176.000 -0.455 0.000 0.964 348 Q CA 1.773 57.103 55.803 -0.789 0.000 0.855 348 Q CB -0.402 27.428 28.738 -1.513 0.000 0.918 348 Q HN 0.618 nan 8.270 nan 0.000 0.444 349 K N -0.269 119.981 120.400 -0.250 0.000 2.113 349 K HA -0.174 4.149 4.320 0.005 0.000 0.208 349 K C 1.944 178.483 176.600 -0.101 0.000 1.047 349 K CA 1.400 57.642 56.287 -0.074 0.000 0.928 349 K CB -0.003 32.487 32.500 -0.017 0.000 0.716 349 K HN 0.136 nan 8.250 nan 0.000 0.446 350 R N 0.038 120.453 120.500 -0.143 0.000 2.153 350 R HA 0.021 4.364 4.340 0.005 0.000 0.218 350 R C 2.197 178.417 176.300 -0.134 0.000 1.072 350 R CA 0.731 56.758 56.100 -0.122 0.000 0.990 350 R CB -0.049 30.176 30.300 -0.126 0.000 0.889 350 R HN 0.250 nan 8.270 nan 0.000 0.452 351 L N 0.909 122.024 121.223 -0.180 0.000 2.395 351 L HA -0.010 4.333 4.340 0.005 0.000 0.218 351 L C 0.155 176.952 176.870 -0.122 0.000 1.130 351 L CA 0.016 54.761 54.840 -0.158 0.000 0.826 351 L CB -0.259 41.681 42.059 -0.199 0.000 0.941 351 L HN 0.077 nan 8.230 nan 0.000 0.451 352 N N 1.452 120.085 118.700 -0.112 0.000 2.414 352 N HA 0.038 4.782 4.740 0.005 0.000 0.268 352 N C 1.118 176.603 175.510 -0.041 0.000 1.286 352 N CA 1.264 54.281 53.050 -0.055 0.000 0.896 352 N CB 0.821 39.307 38.487 -0.001 0.000 1.093 352 N HN 0.335 nan 8.380 nan 0.000 0.480 353 G N 1.186 109.965 108.800 -0.035 0.000 2.141 353 G HA2 -0.281 3.682 3.960 0.005 0.000 0.242 353 G HA3 -0.281 3.682 3.960 0.005 0.000 0.242 353 G C 0.192 175.066 174.900 -0.043 0.000 0.982 353 G CA 0.441 45.522 45.100 -0.032 0.000 0.662 353 G HN 0.768 nan 8.290 nan 0.000 0.527 354 E N -0.197 119.970 120.200 -0.054 0.000 2.425 354 E HA 0.594 4.948 4.350 0.005 0.000 0.258 354 E C 1.696 178.261 176.600 -0.059 0.000 1.151 354 E CA 0.051 56.416 56.400 -0.059 0.000 0.958 354 E CB 0.700 30.369 29.700 -0.052 0.000 0.968 354 E HN 0.727 nan 8.360 nan 0.000 0.451 355 A N 2.059 124.840 122.820 -0.066 0.000 1.972 355 A HA -0.180 4.144 4.320 0.005 0.000 0.219 355 A C 1.994 179.555 177.584 -0.038 0.000 1.169 355 A CA 1.238 53.246 52.037 -0.049 0.000 0.635 355 A CB -0.622 18.345 19.000 -0.056 0.000 0.810 355 A HN 0.639 nan 8.150 nan 0.000 0.446 356 L N 0.439 121.583 121.223 -0.132 0.000 2.127 356 L HA -0.155 4.189 4.340 0.005 0.000 0.211 356 L C 2.030 178.863 176.870 -0.063 0.000 1.089 356 L CA 2.016 56.748 54.840 -0.180 0.000 0.757 356 L CB -0.670 41.129 42.059 -0.434 0.000 0.899 356 L HN 0.514 nan 8.230 nan 0.000 0.434 357 E N -0.701 119.461 120.200 -0.064 0.000 2.333 357 E HA -0.314 4.040 4.350 0.005 0.000 0.200 357 E C 1.877 178.456 176.600 -0.035 0.000 1.010 357 E CA 1.112 57.487 56.400 -0.042 0.000 0.841 357 E CB -0.066 29.612 29.700 -0.036 0.000 0.757 357 E HN 0.645 nan 8.360 nan 0.000 0.508 358 E N -0.225 119.941 120.200 -0.056 0.000 2.150 358 E HA -0.176 4.177 4.350 0.005 0.000 0.193 358 E C 0.744 177.170 176.600 -0.290 0.000 0.985 358 E CA 0.953 57.237 56.400 -0.194 0.000 0.814 358 E CB 0.153 29.649 29.700 -0.339 0.000 0.752 358 E HN 0.353 nan 8.360 nan 0.000 0.466 359 Y N -0.895 119.405 120.300 -0.001 0.000 2.500 359 Y HA 0.195 4.748 4.550 0.005 0.000 0.246 359 Y C -0.025 175.848 175.900 -0.045 0.000 1.146 359 Y CA -0.446 57.650 58.100 -0.007 0.000 1.230 359 Y CB 1.415 39.810 38.460 -0.108 0.000 1.214 359 Y HN -0.072 nan 8.280 nan 0.000 0.526 360 V N -1.830 118.130 119.914 0.077 0.000 2.876 360 V HA 0.638 4.761 4.120 0.005 0.000 0.312 360 V C -0.926 175.221 176.094 0.088 0.000 1.085 360 V CA -1.282 61.084 62.300 0.110 0.000 0.945 360 V CB 2.520 34.374 31.823 0.051 0.000 1.017 360 V HN 0.008 nan 8.190 nan 0.000 0.428 361 K N 3.672 124.140 120.400 0.112 0.000 2.690 361 K HA 0.536 4.859 4.320 0.005 0.000 0.243 361 K C -3.120 173.519 176.600 0.064 0.000 0.982 361 K CA -1.639 54.690 56.287 0.071 0.000 0.955 361 K CB 2.640 35.180 32.500 0.067 0.000 1.185 361 K HN 0.578 nan 8.250 nan 0.000 0.467 362 P HA 0.128 nan 4.420 nan 0.000 0.276 362 P C 0.234 177.533 177.300 -0.001 0.000 1.243 362 P CA -0.147 62.973 63.100 0.033 0.000 0.768 362 P CB 0.453 32.184 31.700 0.052 0.000 0.856 363 I N 0.503 121.046 120.570 -0.044 0.000 4.526 363 I HA 0.524 4.697 4.170 0.005 0.000 0.330 363 I C 0.527 176.536 176.117 -0.179 0.000 1.323 363 I CA -0.036 61.212 61.300 -0.086 0.000 1.218 363 I CB 0.831 38.789 38.000 -0.070 0.000 1.233 363 I HN 0.329 nan 8.210 nan 0.000 0.430 364 G N 0.107 108.767 108.800 -0.233 0.000 2.706 364 G HA2 0.659 4.623 3.960 0.005 0.000 0.307 364 G HA3 0.659 4.623 3.960 0.005 0.000 0.307 364 G C -0.434 174.218 174.900 -0.413 0.000 1.307 364 G CA -0.264 44.584 45.100 -0.420 0.000 0.790 364 G HN 0.714 nan 8.290 nan 0.000 0.503 365 G N -2.079 106.343 108.800 -0.630 0.000 2.378 365 G HA2 0.627 4.590 3.960 0.005 0.000 0.198 365 G HA3 0.627 4.590 3.960 0.005 0.000 0.198 365 G C 0.277 175.058 174.900 -0.198 0.000 1.223 365 G CA 0.829 45.741 45.100 -0.314 0.000 1.088 365 G HN 2.808 nan 8.290 nan 0.000 0.530 366 G N -2.593 106.148 108.800 -0.098 0.000 2.339 366 G HA2 0.593 4.556 3.960 0.005 0.000 0.302 366 G HA3 0.593 4.556 3.960 0.005 0.000 0.302 366 G C -1.756 172.985 174.900 -0.264 0.000 1.425 366 G CA -0.086 44.817 45.100 -0.329 0.000 0.899 366 G HN 1.432 nan 8.290 nan 0.000 0.619 367 Y N -0.394 119.705 120.300 -0.335 0.000 2.341 367 Y HA 0.825 5.378 4.550 0.005 0.000 0.337 367 Y C 0.053 175.717 175.900 -0.393 0.000 1.014 367 Y CA -1.611 56.388 58.100 -0.168 0.000 1.111 367 Y CB 1.320 39.786 38.460 0.011 0.000 1.194 367 Y HN 0.456 nan 8.280 nan 0.000 0.462 368 F N 1.967 122.170 119.950 0.422 0.000 2.603 368 F HA 0.487 5.018 4.527 0.007 0.000 0.317 368 F C -1.070 174.973 175.800 0.405 0.000 1.066 368 F CA -1.339 56.893 58.000 0.387 0.000 0.941 368 F CB 1.632 40.798 39.000 0.276 0.000 1.291 368 F HN 0.251 nan 8.300 nan 0.000 0.472 369 F N 2.137 122.360 119.950 0.455 0.000 2.361 369 F HA 0.725 5.256 4.527 0.006 0.000 0.364 369 F C -0.040 175.941 175.800 0.301 0.000 1.117 369 F CA -1.063 57.089 58.000 0.254 0.000 1.071 369 F CB 0.532 39.620 39.000 0.147 0.000 1.188 369 F HN 0.532 nan 8.300 nan 0.000 0.464 370 A N 7.759 130.381 122.820 -0.330 0.000 2.396 370 A HA 0.375 4.698 4.320 0.005 0.000 0.279 370 A C 0.072 177.497 177.584 -0.265 0.000 1.165 370 A CA -0.514 51.442 52.037 -0.135 0.000 0.824 370 A CB -0.366 18.684 19.000 0.083 0.000 1.100 370 A HN 0.866 nan 8.150 nan 0.000 0.516 371 L N 4.129 125.401 121.223 0.083 0.000 2.536 371 L HA 0.055 4.398 4.340 0.005 0.000 0.294 371 L C -1.447 175.539 176.870 0.193 0.000 1.257 371 L CA -0.946 54.057 54.840 0.271 0.000 0.850 371 L CB -0.056 42.175 42.059 0.286 0.000 1.105 371 L HN 0.528 nan 8.230 nan 0.000 0.517 372 P HA -0.001 nan 4.420 nan 0.000 0.271 372 P C -0.138 177.192 177.300 0.049 0.000 1.238 372 P CA -0.311 62.865 63.100 0.126 0.000 0.794 372 P CB 0.284 32.064 31.700 0.133 0.000 0.959 373 G N -0.471 108.279 108.800 -0.082 0.000 2.569 373 G HA2 0.315 4.278 3.960 0.005 0.000 0.249 373 G HA3 0.315 4.278 3.960 0.005 0.000 0.249 373 G C -0.413 174.346 174.900 -0.235 0.000 1.216 373 G CA -0.521 44.471 45.100 -0.181 0.000 0.845 373 G HN 0.326 nan 8.290 nan 0.000 0.568 374 V N 3.241 122.908 119.914 -0.413 0.000 2.387 374 V HA 0.075 4.198 4.120 0.005 0.000 0.260 374 V C 1.715 177.706 176.094 -0.172 0.000 1.054 374 V CA -0.446 61.624 62.300 -0.383 0.000 0.967 374 V CB 1.059 32.499 31.823 -0.639 0.000 1.036 374 V HN 0.872 nan 8.190 nan 0.000 0.481 375 K N 3.319 123.645 120.400 -0.123 0.000 2.089 375 K HA -0.171 4.153 4.320 0.005 0.000 0.210 375 K C 0.520 177.089 176.600 -0.052 0.000 1.048 375 K CA 2.409 58.639 56.287 -0.096 0.000 0.926 375 K CB 0.202 32.640 32.500 -0.105 0.000 0.714 375 K HN 1.072 nan 8.250 nan 0.000 0.448 376 D N -5.072 115.321 120.400 -0.011 0.000 3.024 376 D HA 0.125 4.768 4.640 0.005 0.000 0.354 376 D C -0.102 176.048 176.300 -0.251 0.000 1.431 376 D CA 0.020 53.842 54.000 -0.296 0.000 0.842 376 D CB -0.129 40.501 40.800 -0.283 0.000 1.437 376 D HN -0.150 nan 8.370 nan 0.000 0.507 377 A N -0.841 121.695 122.820 -0.474 0.000 2.167 377 A HA 0.014 4.337 4.320 0.005 0.000 0.214 377 A C 1.157 178.750 177.584 0.015 0.000 1.151 377 A CA 0.837 52.792 52.037 -0.136 0.000 0.735 377 A CB -0.788 18.103 19.000 -0.181 0.000 0.802 377 A HN 0.429 nan 8.150 nan 0.000 0.467 378 N N 0.284 118.969 118.700 -0.025 0.000 2.412 378 N HA 0.026 4.769 4.740 0.005 0.000 0.184 378 N C -0.218 175.328 175.510 0.060 0.000 1.101 378 N CA 0.344 53.405 53.050 0.019 0.000 0.881 378 N CB 0.115 38.593 38.487 -0.014 0.000 0.969 378 N HN 0.503 nan 8.380 nan 0.000 0.459 379 D N -0.377 120.056 120.400 0.056 0.000 2.384 379 D HA 0.322 4.965 4.640 0.005 0.000 0.250 379 D C -0.800 175.560 176.300 0.099 0.000 1.029 379 D CA -0.521 53.485 54.000 0.011 0.000 0.990 379 D CB 1.039 41.794 40.800 -0.075 0.000 1.175 379 D HN 0.086 nan 8.370 nan 0.000 0.532 380 Y N -1.669 118.600 120.300 -0.052 0.000 2.597 380 Y HA 0.555 5.108 4.550 0.005 0.000 0.340 380 Y C -1.015 174.821 175.900 -0.106 0.000 1.097 380 Y CA -1.563 56.482 58.100 -0.092 0.000 1.037 380 Y CB 0.192 38.655 38.460 0.005 0.000 1.305 380 Y HN 0.078 nan 8.280 nan 0.000 0.463 381 F N 2.530 122.547 119.950 0.112 0.000 2.612 381 F HA 0.347 4.877 4.527 0.004 0.000 0.389 381 F C 1.551 177.289 175.800 -0.103 0.000 1.055 381 F CA 1.489 59.416 58.000 -0.120 0.000 1.232 381 F CB 0.136 38.906 39.000 -0.384 0.000 1.044 381 F HN 0.949 nan 8.300 nan 0.000 0.560 382 G N 2.199 111.054 108.800 0.093 0.000 2.321 382 G HA2 -0.371 3.593 3.960 0.005 0.000 0.287 382 G HA3 -0.371 3.593 3.960 0.005 0.000 0.287 382 G C 1.217 176.152 174.900 0.057 0.000 1.018 382 G CA 0.706 45.862 45.100 0.094 0.000 0.855 382 G HN 0.950 nan 8.290 nan 0.000 0.507 383 S N -0.988 114.588 115.700 -0.207 0.000 2.368 383 S HA 0.137 4.611 4.470 0.005 0.000 0.225 383 S C 2.681 177.176 174.600 -0.175 0.000 1.030 383 S CA 1.520 59.410 58.200 -0.517 0.000 0.999 383 S CB -0.388 62.108 63.200 -1.174 0.000 0.844 383 S HN 1.697 nan 8.310 nan 0.000 0.459 384 A N 2.083 124.860 122.820 -0.070 0.000 1.877 384 A HA 0.066 4.390 4.320 0.005 0.000 0.216 384 A C 2.246 179.843 177.584 0.022 0.000 1.186 384 A CA 1.589 53.651 52.037 0.041 0.000 0.620 384 A CB -1.007 18.095 19.000 0.170 0.000 0.822 384 A HN 0.536 nan 8.150 nan 0.000 0.443 385 L N -0.029 121.127 121.223 -0.112 0.000 1.990 385 L HA -0.185 4.158 4.340 0.005 0.000 0.213 385 L C 2.326 179.066 176.870 -0.217 0.000 1.072 385 L CA 2.057 56.616 54.840 -0.469 0.000 0.755 385 L CB -0.606 40.924 42.059 -0.882 0.000 0.889 385 L HN 0.436 nan 8.230 nan 0.000 0.432 386 L N -1.363 119.807 121.223 -0.088 0.000 2.023 386 L HA -0.126 4.218 4.340 0.005 0.000 0.205 386 L C 2.673 179.547 176.870 0.007 0.000 1.073 386 L CA 1.113 55.937 54.840 -0.026 0.000 0.745 386 L CB -0.773 41.315 42.059 0.049 0.000 0.900 386 L HN 0.165 nan 8.230 nan 0.000 0.435 387 R N -0.043 120.477 120.500 0.033 0.000 2.191 387 R HA -0.213 4.130 4.340 0.005 0.000 0.248 387 R C 0.626 176.945 176.300 0.031 0.000 1.127 387 R CA 2.414 58.539 56.100 0.042 0.000 0.943 387 R CB -0.612 29.706 30.300 0.030 0.000 0.891 387 R HN 0.428 nan 8.270 nan 0.000 0.439 388 V N 0.000 119.931 119.914 0.029 0.000 2.409 388 V HA 0.000 4.123 4.120 0.005 0.000 0.244 388 V CA 0.000 62.321 62.300 0.035 0.000 1.235 388 V CB 0.000 31.848 31.823 0.041 0.000 1.184 388 V HN 0.000 nan 8.190 nan 0.000 0.556