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 2qdg_1_A DATA FIRST_RESID 1 DATA SEQUENCE MSRVTVLQSQ LPAYNRLKTP YESELIATVK KLTTPGKGLL AADESIGSCT DATA SEQUENCE KRFQPIGLSN TEEHRRQYRA LMLEAEGFEQ YISGVILHDE TVGQKASNGQ DATA SEQUENCE TFPEYLTARG VVPGIKTDMG LCPLLEGAEG EQMTEGLDGY VKRASAYYKK DATA SEQUENCE GCRFCKWRNV YKIQNGTVSE SAVRFNAETL ARYAILSQMS GLVPIVEPEV DATA SEQUENCE MIDGKHDIDT CQRVSEHVWR EVVAALQRHG VIWEGCLLKP NMVVPGAESG DATA SEQUENCE KTAAPEQVAH YTVMTLARTM PAMLPGVMFL SGGLSEVQAS EYLNAINNSP DATA SEQUENCE LPRPYFLSFS YARALQSSAL KAWGGKESGL AAGRRAFLHR ARMNSMAQLG DATA SEQUENCE KYKRSDDDAS SSSLYV VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.300 176.300 -0.000 0.000 1.140 1 M CA 0.000 55.300 55.300 0.001 0.000 0.988 1 M CB 0.000 32.600 32.600 0.001 0.000 1.302 2 S N 2.263 117.963 115.700 -0.001 0.000 2.562 2 S HA 0.556 5.026 4.470 -0.000 0.000 0.275 2 S C -0.465 174.133 174.600 -0.002 0.000 1.281 2 S CA -0.522 57.677 58.200 -0.002 0.000 1.045 2 S CB 1.266 64.465 63.200 -0.002 0.000 0.962 2 S HN 0.276 nan 8.310 nan 0.000 0.503 3 R N 0.530 121.028 120.500 -0.004 0.000 2.720 3 R HA 0.825 5.165 4.340 -0.000 0.000 0.272 3 R C -1.112 175.184 176.300 -0.007 0.000 0.991 3 R CA -0.737 55.360 56.100 -0.005 0.000 1.010 3 R CB 1.715 32.011 30.300 -0.006 0.000 1.141 3 R HN 0.412 nan 8.270 nan 0.000 0.494 4 V N 0.531 120.439 119.914 -0.010 0.000 3.000 4 V HA 0.316 4.436 4.120 -0.000 0.000 0.300 4 V C -1.299 174.784 176.094 -0.018 0.000 1.251 4 V CA -0.444 61.848 62.300 -0.013 0.000 0.972 4 V CB 2.691 34.507 31.823 -0.011 0.000 1.065 4 V HN 0.786 nan 8.190 nan 0.000 0.431 5 T N 5.900 120.442 114.554 -0.021 0.000 2.743 5 T HA 0.625 4.975 4.350 -0.000 0.000 0.293 5 T C -0.220 174.460 174.700 -0.033 0.000 0.945 5 T CA 0.012 62.095 62.100 -0.028 0.000 1.030 5 T CB 0.985 69.837 68.868 -0.027 0.000 0.912 5 T HN 1.194 nan 8.240 nan 0.000 0.483 6 V N 1.949 121.837 119.914 -0.043 0.000 3.046 6 V HA 0.683 4.803 4.120 -0.000 0.000 0.316 6 V C -0.286 175.768 176.094 -0.066 0.000 1.104 6 V CA -1.476 60.796 62.300 -0.046 0.000 1.006 6 V CB 1.375 33.173 31.823 -0.041 0.000 1.058 6 V HN 0.749 nan 8.190 nan 0.000 0.440 7 L N 1.593 122.779 121.223 -0.062 0.000 2.416 7 L HA 0.240 4.580 4.340 -0.000 0.000 0.272 7 L C 1.897 178.697 176.870 -0.116 0.000 1.161 7 L CA 0.291 55.085 54.840 -0.076 0.000 0.845 7 L CB 0.952 42.978 42.059 -0.054 0.000 1.119 7 L HN 0.994 nan 8.230 nan 0.000 0.464 8 Q N 1.488 121.183 119.800 -0.176 0.000 2.197 8 Q HA -0.221 4.119 4.340 -0.000 0.000 0.207 8 Q C 1.854 177.721 176.000 -0.221 0.000 0.984 8 Q CA 2.032 57.637 55.803 -0.331 0.000 0.869 8 Q CB 0.144 28.622 28.738 -0.433 0.000 0.906 8 Q HN 0.893 nan 8.270 nan 0.000 0.426 9 S N -0.666 114.976 115.700 -0.097 0.000 2.507 9 S HA -0.108 4.362 4.470 -0.000 0.000 0.235 9 S C 1.405 176.005 174.600 -0.001 0.000 0.988 9 S CA 0.763 58.954 58.200 -0.015 0.000 0.944 9 S CB 0.015 63.207 63.200 -0.012 0.000 0.762 9 S HN 0.455 nan 8.310 nan 0.000 0.526 10 Q N 0.228 120.013 119.800 -0.025 0.000 2.425 10 Q HA 0.328 4.667 4.340 -0.000 0.000 0.204 10 Q C -0.122 175.884 176.000 0.011 0.000 0.933 10 Q CA 0.084 55.881 55.803 -0.010 0.000 0.939 10 Q CB 0.053 28.778 28.738 -0.022 0.000 1.044 10 Q HN 0.555 nan 8.270 nan 0.000 0.513 11 L N 1.419 122.659 121.223 0.030 0.000 2.326 11 L HA 0.147 4.487 4.340 -0.000 0.000 0.278 11 L C -1.631 175.330 176.870 0.151 0.000 1.092 11 L CA -1.758 53.141 54.840 0.098 0.000 0.810 11 L CB 0.650 42.792 42.059 0.139 0.000 1.153 11 L HN -0.113 nan 8.230 nan 0.000 0.439 12 P HA -0.218 nan 4.420 nan 0.000 0.215 12 P C 1.257 178.591 177.300 0.058 0.000 1.157 12 P CA 1.377 64.513 63.100 0.060 0.000 0.874 12 P CB 0.251 31.971 31.700 0.034 0.000 0.790 13 A N -2.234 120.623 122.820 0.061 0.000 2.178 13 A HA -0.145 4.175 4.320 -0.000 0.000 0.218 13 A C 0.702 178.131 177.584 -0.258 0.000 1.157 13 A CA 1.078 53.052 52.037 -0.105 0.000 0.689 13 A CB -1.403 17.482 19.000 -0.192 0.000 0.787 13 A HN 0.238 nan 8.150 nan 0.000 0.465 14 Y N 0.346 120.643 120.300 -0.005 0.000 2.781 14 Y HA 0.152 4.702 4.550 -0.000 0.000 0.326 14 Y C 1.214 177.107 175.900 -0.012 0.000 1.019 14 Y CA -0.582 57.515 58.100 -0.006 0.000 1.372 14 Y CB -0.073 38.383 38.460 -0.008 0.000 1.260 14 Y HN 0.523 nan 8.280 nan 0.000 0.546 15 N N 0.278 119.016 118.700 0.063 0.000 2.336 15 N HA -0.018 4.722 4.740 -0.000 0.000 0.189 15 N C 0.433 175.946 175.510 0.005 0.000 1.113 15 N CA -0.127 52.941 53.050 0.029 0.000 0.858 15 N CB 0.131 38.617 38.487 -0.001 0.000 0.970 15 N HN 0.276 nan 8.380 nan 0.000 0.471 16 R N 1.152 121.657 120.500 0.007 0.000 2.522 16 R HA 0.060 4.400 4.340 -0.000 0.000 0.284 16 R C 0.150 176.443 176.300 -0.012 0.000 1.032 16 R CA -0.390 55.705 56.100 -0.009 0.000 1.049 16 R CB 0.430 30.731 30.300 0.001 0.000 0.956 16 R HN 0.313 nan 8.270 nan 0.000 0.422 17 L N 4.155 125.354 121.223 -0.039 0.000 2.525 17 L HA 0.041 4.381 4.340 -0.000 0.000 0.278 17 L C -0.396 176.461 176.870 -0.022 0.000 1.218 17 L CA 0.737 55.554 54.840 -0.039 0.000 0.878 17 L CB 0.327 42.344 42.059 -0.070 0.000 1.127 17 L HN 0.598 nan 8.230 nan 0.000 0.492 18 K N 3.815 124.206 120.400 -0.014 0.000 2.367 18 K HA 0.340 4.660 4.320 -0.000 0.000 0.263 18 K C -0.828 175.764 176.600 -0.014 0.000 1.000 18 K CA -0.390 55.891 56.287 -0.010 0.000 0.891 18 K CB 1.573 34.069 32.500 -0.006 0.000 1.117 18 K HN 0.646 nan 8.250 nan 0.000 0.443 19 T N 1.985 116.533 114.554 -0.010 0.000 2.912 19 T HA 0.363 4.713 4.350 -0.000 0.000 0.299 19 T C -2.015 172.661 174.700 -0.040 0.000 1.052 19 T CA -1.833 60.264 62.100 -0.006 0.000 0.996 19 T CB 1.346 70.250 68.868 0.060 0.000 1.070 19 T HN 0.302 nan 8.240 nan 0.000 0.465 20 P HA 0.039 nan 4.420 nan 0.000 0.229 20 P C 0.486 177.671 177.300 -0.192 0.000 1.160 20 P CA 0.600 63.576 63.100 -0.206 0.000 0.777 20 P CB 0.038 31.540 31.700 -0.329 0.000 0.814 21 Y N 0.469 120.743 120.300 -0.044 0.000 2.529 21 Y HA 0.066 4.616 4.550 -0.000 0.000 0.290 21 Y C 2.526 178.419 175.900 -0.012 0.000 1.177 21 Y CA -0.040 58.040 58.100 -0.034 0.000 1.305 21 Y CB -0.663 37.753 38.460 -0.073 0.000 1.047 21 Y HN 0.049 nan 8.280 nan 0.000 0.522 22 E N 0.175 120.439 120.200 0.107 0.000 2.048 22 E HA -0.267 4.083 4.350 -0.000 0.000 0.202 22 E C 2.164 178.803 176.600 0.064 0.000 1.021 22 E CA 2.101 58.541 56.400 0.066 0.000 0.825 22 E CB -0.027 29.692 29.700 0.032 0.000 0.756 22 E HN 0.361 nan 8.360 nan 0.000 0.454 23 S N 0.206 115.940 115.700 0.057 0.000 2.359 23 S HA -0.255 4.215 4.470 -0.000 0.000 0.223 23 S C 1.893 176.533 174.600 0.066 0.000 1.039 23 S CA 1.615 59.844 58.200 0.049 0.000 1.042 23 S CB -0.360 62.864 63.200 0.040 0.000 0.915 23 S HN 0.351 nan 8.310 nan 0.000 0.439 24 E N 0.645 120.909 120.200 0.107 0.000 2.110 24 E HA -0.115 4.235 4.350 -0.000 0.000 0.193 24 E C 2.001 178.662 176.600 0.102 0.000 0.988 24 E CA 0.778 57.255 56.400 0.127 0.000 0.804 24 E CB -0.131 29.701 29.700 0.219 0.000 0.745 24 E HN 0.427 nan 8.360 nan 0.000 0.458 25 L N 0.494 121.775 121.223 0.097 0.000 2.017 25 L HA -0.210 4.130 4.340 -0.000 0.000 0.208 25 L C 2.517 179.408 176.870 0.034 0.000 1.073 25 L CA 1.079 55.956 54.840 0.062 0.000 0.745 25 L CB -0.391 41.696 42.059 0.046 0.000 0.894 25 L HN 0.258 nan 8.230 nan 0.000 0.432 26 I N -0.191 120.398 120.570 0.031 0.000 2.286 26 I HA -0.285 3.885 4.170 -0.000 0.000 0.248 26 I C 2.795 178.912 176.117 -0.000 0.000 1.115 26 I CA 1.122 62.430 61.300 0.013 0.000 1.392 26 I CB -0.466 37.544 38.000 0.016 0.000 1.065 26 I HN 0.217 nan 8.210 nan 0.000 0.418 27 A N 0.473 123.300 122.820 0.011 0.000 1.902 27 A HA -0.195 4.125 4.320 -0.000 0.000 0.217 27 A C 2.390 179.965 177.584 -0.015 0.000 1.181 27 A CA 2.399 54.436 52.037 -0.001 0.000 0.623 27 A CB -1.079 17.930 19.000 0.016 0.000 0.818 27 A HN 0.366 nan 8.150 nan 0.000 0.443 28 T N -0.264 114.293 114.554 0.006 0.000 2.684 28 T HA -0.148 4.202 4.350 -0.000 0.000 0.267 28 T C 1.872 176.537 174.700 -0.058 0.000 1.036 28 T CA 1.623 63.722 62.100 -0.000 0.000 1.148 28 T CB -0.537 68.362 68.868 0.051 0.000 0.863 28 T HN 0.134 nan 8.240 nan 0.000 0.436 29 V N 1.172 121.052 119.914 -0.057 0.000 2.282 29 V HA -0.226 3.894 4.120 -0.000 0.000 0.249 29 V C 2.527 178.540 176.094 -0.135 0.000 1.057 29 V CA 1.768 64.011 62.300 -0.095 0.000 1.032 29 V CB -0.483 31.307 31.823 -0.055 0.000 0.645 29 V HN 0.329 nan 8.190 nan 0.000 0.447 30 K N 0.288 120.623 120.400 -0.108 0.000 2.063 30 K HA -0.162 4.158 4.320 -0.000 0.000 0.208 30 K C 2.077 178.571 176.600 -0.177 0.000 1.048 30 K CA 1.501 57.706 56.287 -0.136 0.000 0.928 30 K CB -0.369 32.078 32.500 -0.089 0.000 0.713 30 K HN 0.446 nan 8.250 nan 0.000 0.442 31 K N 0.125 120.442 120.400 -0.137 0.000 2.097 31 K HA -0.032 4.288 4.320 -0.000 0.000 0.206 31 K C 1.770 178.253 176.600 -0.195 0.000 1.049 31 K CA 1.019 57.222 56.287 -0.140 0.000 0.933 31 K CB -0.111 32.338 32.500 -0.085 0.000 0.717 31 K HN 0.087 nan 8.250 nan 0.000 0.442 32 L N 1.042 122.131 121.223 -0.223 0.000 2.552 32 L HA -0.029 4.310 4.340 -0.000 0.000 0.227 32 L C 1.077 177.728 176.870 -0.365 0.000 1.146 32 L CA 0.676 55.350 54.840 -0.277 0.000 0.858 32 L CB -0.303 41.558 42.059 -0.329 0.000 0.969 32 L HN 0.244 nan 8.230 nan 0.000 0.451 33 T N -4.433 109.802 114.554 -0.531 0.000 3.393 33 T HA 0.190 4.540 4.350 -0.000 0.000 0.255 33 T C 0.301 174.226 174.700 -1.293 0.000 1.008 33 T CA -0.419 60.956 62.100 -1.208 0.000 1.053 33 T CB -0.028 68.343 68.868 -0.828 0.000 1.120 33 T HN -0.152 nan 8.240 nan 0.000 0.538 34 T N 4.789 118.901 114.554 -0.737 0.000 2.832 34 T HA 0.365 4.715 4.350 -0.000 0.000 0.296 34 T C -2.519 172.071 174.700 -0.184 0.000 0.968 34 T CA -1.046 60.824 62.100 -0.382 0.000 1.107 34 T CB 0.831 69.582 68.868 -0.195 0.000 0.916 34 T HN 0.167 nan 8.240 nan 0.000 0.517 35 P HA 0.111 nan 4.420 nan 0.000 0.261 35 P C 1.087 178.512 177.300 0.208 0.000 1.173 35 P CA 1.043 64.279 63.100 0.227 0.000 0.760 35 P CB 0.178 31.954 31.700 0.127 0.000 0.783 36 G N 1.868 110.836 108.800 0.280 0.000 2.205 36 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.261 36 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.261 36 G C 0.045 175.110 174.900 0.275 0.000 0.980 36 G CA 0.059 45.302 45.100 0.238 0.000 0.632 36 G HN 0.550 nan 8.290 nan 0.000 0.533 37 K N 0.063 120.621 120.400 0.263 0.000 2.208 37 K HA 0.673 4.993 4.320 -0.000 0.000 0.247 37 K C 0.363 176.973 176.600 0.017 0.000 0.953 37 K CA -0.227 56.164 56.287 0.174 0.000 0.837 37 K CB 2.136 34.669 32.500 0.055 0.000 1.131 37 K HN 0.355 nan 8.250 nan 0.000 0.431 38 G N 0.909 109.518 108.800 -0.318 0.000 2.949 38 G HA2 0.590 4.550 3.960 -0.000 0.000 0.285 38 G HA3 0.590 4.550 3.960 -0.000 0.000 0.285 38 G C -1.301 173.222 174.900 -0.628 0.000 1.395 38 G CA -0.897 43.505 45.100 -1.162 0.000 0.901 38 G HN 0.351 nan 8.290 nan 0.000 0.519 39 L N 0.155 121.016 121.223 -0.604 0.000 2.322 39 L HA 0.548 4.888 4.340 -0.000 0.000 0.279 39 L C -0.577 176.339 176.870 0.077 0.000 1.036 39 L CA -0.887 53.864 54.840 -0.148 0.000 0.807 39 L CB 1.735 43.722 42.059 -0.120 0.000 1.226 39 L HN 0.356 nan 8.230 nan 0.000 0.433 40 L N 3.008 124.360 121.223 0.216 0.000 2.275 40 L HA 0.650 4.990 4.340 -0.000 0.000 0.288 40 L C -0.063 176.921 176.870 0.190 0.000 1.046 40 L CA -0.118 54.888 54.840 0.276 0.000 0.805 40 L CB 1.272 43.515 42.059 0.308 0.000 1.193 40 L HN 0.659 nan 8.230 nan 0.000 0.426 41 A N 4.843 127.772 122.820 0.180 0.000 2.341 41 A HA 0.741 5.061 4.320 -0.000 0.000 0.326 41 A C 0.310 177.926 177.584 0.052 0.000 1.402 41 A CA 0.073 52.188 52.037 0.130 0.000 0.957 41 A CB 0.298 19.396 19.000 0.163 0.000 1.151 41 A HN 1.094 nan 8.150 nan 0.000 0.533 42 A N 2.907 125.714 122.820 -0.022 0.000 2.749 42 A HA 0.390 4.710 4.320 -0.000 0.000 0.299 42 A C 0.372 177.907 177.584 -0.082 0.000 1.105 42 A CA 0.108 52.068 52.037 -0.129 0.000 0.987 42 A CB -0.072 18.755 19.000 -0.289 0.000 1.180 42 A HN 0.717 nan 8.150 nan 0.000 0.528 43 D N -0.358 120.043 120.400 0.001 0.000 2.395 43 D HA 0.090 4.729 4.640 -0.000 0.000 0.226 43 D C -0.306 176.061 176.300 0.112 0.000 1.146 43 D CA -0.136 53.900 54.000 0.060 0.000 0.830 43 D CB -0.010 40.804 40.800 0.025 0.000 0.958 43 D HN 0.362 nan 8.370 nan 0.000 0.501 44 E N 1.011 121.243 120.200 0.054 0.000 2.437 44 E HA 0.126 4.476 4.350 -0.000 0.000 0.263 44 E C 0.584 177.167 176.600 -0.028 0.000 1.030 44 E CA -0.066 56.351 56.400 0.028 0.000 0.934 44 E CB 0.553 30.264 29.700 0.017 0.000 0.943 44 E HN 0.275 nan 8.360 nan 0.000 0.444 45 S N 1.621 117.314 115.700 -0.012 0.000 2.603 45 S HA 0.170 4.640 4.470 -0.000 0.000 0.268 45 S C 1.261 175.752 174.600 -0.183 0.000 1.317 45 S CA -0.679 57.502 58.200 -0.032 0.000 1.012 45 S CB 0.477 63.690 63.200 0.023 0.000 0.926 45 S HN 0.529 nan 8.310 nan 0.000 0.539 46 I N 1.466 121.923 120.570 -0.189 0.000 2.248 46 I HA -0.144 4.026 4.170 -0.000 0.000 0.248 46 I C 2.658 178.679 176.117 -0.160 0.000 1.107 46 I CA 1.630 62.819 61.300 -0.185 0.000 1.373 46 I CB -1.202 36.740 38.000 -0.098 0.000 1.055 46 I HN 0.915 nan 8.210 nan 0.000 0.418 47 G N -0.573 108.164 108.800 -0.105 0.000 2.422 47 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.218 47 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.218 47 G C 1.760 176.586 174.900 -0.123 0.000 1.140 47 G CA 0.976 46.019 45.100 -0.095 0.000 0.775 47 G HN 0.376 nan 8.290 nan 0.000 0.545 48 S N -1.023 114.599 115.700 -0.129 0.000 2.436 48 S HA -0.076 4.394 4.470 -0.000 0.000 0.228 48 S C 2.382 176.848 174.600 -0.223 0.000 1.014 48 S CA 0.983 59.104 58.200 -0.131 0.000 0.950 48 S CB -0.442 62.710 63.200 -0.081 0.000 0.784 48 S HN 0.437 nan 8.310 nan 0.000 0.504 49 C N 1.051 120.148 119.300 -0.338 0.000 2.440 49 C HA -0.005 4.455 4.460 -0.000 0.000 0.278 49 C C 2.789 177.296 174.990 -0.805 0.000 1.295 49 C CA 1.235 59.840 59.018 -0.687 0.000 1.738 49 C CB -1.604 25.660 27.740 -0.793 0.000 1.987 49 C HN 0.609 nan 8.230 nan 0.000 0.492 50 T N 0.896 115.186 114.554 -0.441 0.000 2.759 50 T HA -0.178 4.172 4.350 -0.000 0.000 0.269 50 T C 1.758 176.369 174.700 -0.149 0.000 1.042 50 T CA 1.340 63.297 62.100 -0.238 0.000 1.140 50 T CB -0.194 68.602 68.868 -0.119 0.000 0.864 50 T HN 0.633 nan 8.240 nan 0.000 0.455 51 K N 0.585 120.892 120.400 -0.156 0.000 2.211 51 K HA 0.036 4.356 4.320 -0.000 0.000 0.203 51 K C 2.483 179.036 176.600 -0.078 0.000 1.050 51 K CA 0.844 57.074 56.287 -0.096 0.000 0.945 51 K CB -0.033 32.413 32.500 -0.091 0.000 0.732 51 K HN 0.227 nan 8.250 nan 0.000 0.451 52 R N -0.433 119.984 120.500 -0.139 0.000 2.127 52 R HA 0.056 4.396 4.340 -0.000 0.000 0.217 52 R C 1.587 177.942 176.300 0.092 0.000 1.074 52 R CA 0.576 56.633 56.100 -0.070 0.000 0.991 52 R CB 0.064 30.265 30.300 -0.165 0.000 0.895 52 R HN 0.062 nan 8.270 nan 0.000 0.450 53 F N 1.306 121.164 119.950 -0.153 0.000 2.661 53 F HA -0.003 4.524 4.527 -0.000 0.000 0.298 53 F C 2.276 178.013 175.800 -0.104 0.000 1.137 53 F CA 0.450 58.365 58.000 -0.141 0.000 1.454 53 F CB -0.549 38.373 39.000 -0.130 0.000 1.103 53 F HN 0.020 nan 8.300 nan 0.000 0.577 54 Q N 1.484 121.344 119.800 0.099 0.000 1.993 54 Q HA -0.130 4.210 4.340 -0.000 0.000 0.202 54 Q C -0.683 175.322 176.000 0.010 0.000 0.984 54 Q CA 2.079 57.902 55.803 0.034 0.000 0.837 54 Q CB -1.561 27.181 28.738 0.007 0.000 0.902 54 Q HN 0.133 nan 8.270 nan 0.000 0.423 55 P HA -0.148 nan 4.420 nan 0.000 0.217 55 P C 0.969 178.253 177.300 -0.026 0.000 1.151 55 P CA 1.746 64.845 63.100 -0.002 0.000 0.849 55 P CB -0.295 31.414 31.700 0.015 0.000 0.787 56 I N -5.944 114.601 120.570 -0.043 0.000 3.883 56 I HA 0.391 4.561 4.170 -0.000 0.000 0.326 56 I C 0.815 176.833 176.117 -0.164 0.000 1.283 56 I CA 0.240 61.466 61.300 -0.123 0.000 1.161 56 I CB -0.859 37.024 38.000 -0.194 0.000 1.012 56 I HN -0.040 nan 8.210 nan 0.000 0.421 57 G N 2.850 111.589 108.800 -0.102 0.000 2.371 57 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.299 57 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.299 57 G C -0.579 174.224 174.900 -0.161 0.000 1.014 57 G CA 0.545 45.586 45.100 -0.099 0.000 1.097 57 G HN 0.467 nan 8.290 nan 0.000 0.512 58 L N 0.890 121.999 121.223 -0.190 0.000 2.334 58 L HA 0.840 5.180 4.340 -0.000 0.000 0.273 58 L C 0.749 177.575 176.870 -0.073 0.000 1.013 58 L CA -0.296 54.344 54.840 -0.334 0.000 0.816 58 L CB 1.985 43.549 42.059 -0.826 0.000 1.278 58 L HN 0.632 nan 8.230 nan 0.000 0.431 59 S N 2.300 118.029 115.700 0.048 0.000 2.499 59 S HA 0.233 4.703 4.470 -0.000 0.000 0.275 59 S C 0.090 174.920 174.600 0.385 0.000 1.257 59 S CA -0.547 57.777 58.200 0.206 0.000 1.050 59 S CB 0.012 63.309 63.200 0.161 0.000 0.937 59 S HN 0.741 nan 8.310 nan 0.000 0.490 60 N N 3.422 122.342 118.700 0.367 0.000 2.498 60 N HA 0.095 4.835 4.740 -0.000 0.000 0.277 60 N C -0.017 175.610 175.510 0.195 0.000 1.208 60 N CA -0.141 53.141 53.050 0.387 0.000 1.029 60 N CB 0.026 38.594 38.487 0.134 0.000 1.403 60 N HN 0.845 nan 8.380 nan 0.000 0.500 61 T N -1.006 113.662 114.554 0.190 0.000 2.942 61 T HA 0.165 4.515 4.350 -0.000 0.000 0.289 61 T C 1.024 175.768 174.700 0.074 0.000 1.044 61 T CA -0.822 61.288 62.100 0.015 0.000 1.023 61 T CB 1.935 70.665 68.868 -0.230 0.000 1.123 61 T HN 0.398 nan 8.240 nan 0.000 0.512 62 E N 0.212 120.431 120.200 0.032 0.000 2.058 62 E HA -0.244 4.106 4.350 -0.000 0.000 0.194 62 E C 1.783 178.441 176.600 0.096 0.000 0.997 62 E CA 1.634 58.072 56.400 0.063 0.000 0.801 62 E CB -0.092 29.632 29.700 0.040 0.000 0.746 62 E HN 0.769 nan 8.360 nan 0.000 0.450 63 E N 0.120 120.348 120.200 0.046 0.000 2.077 63 E HA -0.207 4.143 4.350 -0.000 0.000 0.193 63 E C 1.688 178.418 176.600 0.216 0.000 0.989 63 E CA 1.895 58.346 56.400 0.084 0.000 0.800 63 E CB -0.325 29.383 29.700 0.013 0.000 0.746 63 E HN 0.557 nan 8.360 nan 0.000 0.452 64 H N -0.831 118.325 119.070 0.144 0.000 2.389 64 H HA 0.079 4.635 4.556 -0.000 0.000 0.299 64 H C 2.108 177.637 175.328 0.335 0.000 1.081 64 H CA 0.872 57.023 56.048 0.172 0.000 1.345 64 H CB 0.176 29.968 29.762 0.051 0.000 1.393 64 H HN 0.048 nan 8.280 nan 0.000 0.520 65 R N 0.494 121.288 120.500 0.489 0.000 2.148 65 R HA -0.077 4.263 4.340 -0.000 0.000 0.227 65 R C 2.341 178.832 176.300 0.318 0.000 1.103 65 R CA 0.540 56.926 56.100 0.478 0.000 0.983 65 R CB -0.045 30.410 30.300 0.258 0.000 0.874 65 R HN 0.295 nan 8.270 nan 0.000 0.451 66 R N 1.205 121.853 120.500 0.246 0.000 2.073 66 R HA -0.125 4.215 4.340 -0.000 0.000 0.229 66 R C 1.989 178.380 176.300 0.152 0.000 1.120 66 R CA 1.442 57.662 56.100 0.200 0.000 0.967 66 R CB 0.065 30.490 30.300 0.209 0.000 0.862 66 R HN 0.276 nan 8.270 nan 0.000 0.436 67 Q N -0.747 119.169 119.800 0.194 0.000 2.124 67 Q HA -0.225 4.115 4.340 -0.000 0.000 0.202 67 Q C 1.858 177.797 176.000 -0.100 0.000 0.977 67 Q CA 1.593 57.468 55.803 0.119 0.000 0.850 67 Q CB -0.303 28.609 28.738 0.290 0.000 0.901 67 Q HN 0.387 nan 8.270 nan 0.000 0.429 68 Y N 1.912 122.143 120.300 -0.114 0.000 2.151 68 Y HA -0.259 4.291 4.550 -0.000 0.000 0.284 68 Y C 1.950 177.611 175.900 -0.399 0.000 1.166 68 Y CA 1.595 59.517 58.100 -0.296 0.000 1.163 68 Y CB -0.010 38.577 38.460 0.212 0.000 0.974 68 Y HN -0.028 nan 8.280 nan 0.000 0.511 69 R N 0.332 120.559 120.500 -0.456 0.000 2.062 69 R HA 0.086 4.426 4.340 -0.000 0.000 0.226 69 R C 2.595 178.517 176.300 -0.630 0.000 1.125 69 R CA 1.135 56.822 56.100 -0.689 0.000 0.966 69 R CB -1.632 28.248 30.300 -0.699 0.000 0.861 69 R HN 0.408 nan 8.270 nan 0.000 0.433 70 A N 2.432 125.006 122.820 -0.409 0.000 1.948 70 A HA -0.181 4.139 4.320 -0.000 0.000 0.220 70 A C 2.239 179.623 177.584 -0.334 0.000 1.177 70 A CA 1.493 53.391 52.037 -0.231 0.000 0.636 70 A CB -0.637 18.367 19.000 0.006 0.000 0.815 70 A HN 0.250 nan 8.150 nan 0.000 0.449 71 L N -0.730 120.208 121.223 -0.474 0.000 2.021 71 L HA -0.228 4.112 4.340 -0.000 0.000 0.215 71 L C 2.396 178.948 176.870 -0.529 0.000 1.074 71 L CA 2.714 57.208 54.840 -0.577 0.000 0.760 71 L CB -0.455 41.017 42.059 -0.978 0.000 0.889 71 L HN 0.495 nan 8.230 nan 0.000 0.433 72 M N -1.854 117.318 119.600 -0.714 0.000 2.299 72 M HA -0.044 4.436 4.480 -0.000 0.000 0.264 72 M C 2.207 178.044 176.300 -0.772 0.000 1.095 72 M CA 1.087 55.805 55.300 -0.969 0.000 1.165 72 M CB -0.314 31.475 32.600 -1.353 0.000 1.349 72 M HN 0.206 nan 8.290 nan 0.000 0.446 73 L N 0.265 121.087 121.223 -0.668 0.000 2.079 73 L HA -0.189 4.151 4.340 -0.000 0.000 0.210 73 L C 1.308 178.056 176.870 -0.203 0.000 1.081 73 L CA 1.358 55.874 54.840 -0.540 0.000 0.752 73 L CB -0.554 41.256 42.059 -0.415 0.000 0.896 73 L HN 0.386 nan 8.230 nan 0.000 0.433 74 E N 0.034 120.159 120.200 -0.124 0.000 2.394 74 E HA 0.199 4.549 4.350 -0.000 0.000 0.191 74 E C 0.323 177.010 176.600 0.145 0.000 1.044 74 E CA -0.349 56.117 56.400 0.110 0.000 0.939 74 E CB 0.373 30.066 29.700 -0.011 0.000 1.089 74 E HN 0.295 nan 8.360 nan 0.000 0.456 75 A N 2.130 124.999 122.820 0.083 0.000 2.395 75 A HA 0.060 4.380 4.320 -0.000 0.000 0.286 75 A C 0.317 178.121 177.584 0.366 0.000 1.193 75 A CA -0.392 51.767 52.037 0.203 0.000 0.852 75 A CB 0.187 19.355 19.000 0.280 0.000 1.118 75 A HN 0.028 nan 8.150 nan 0.000 0.524 76 E N 1.561 121.927 120.200 0.277 0.000 2.529 76 E HA 0.180 4.530 4.350 -0.000 0.000 0.259 76 E C 1.249 178.000 176.600 0.250 0.000 0.966 76 E CA 1.532 58.082 56.400 0.251 0.000 0.937 76 E CB 0.340 30.139 29.700 0.166 0.000 0.923 76 E HN 1.360 nan 8.360 nan 0.000 0.468 77 G N 3.462 112.379 108.800 0.195 0.000 2.221 77 G HA2 -0.326 3.634 3.960 -0.000 0.000 0.265 77 G HA3 -0.326 3.634 3.960 -0.000 0.000 0.265 77 G C 0.467 175.431 174.900 0.106 0.000 1.041 77 G CA 0.628 45.779 45.100 0.085 0.000 0.807 77 G HN 0.600 nan 8.290 nan 0.000 0.502 78 F N -0.249 119.760 119.950 0.098 0.000 2.569 78 F HA 0.348 4.874 4.527 -0.000 0.000 0.295 78 F C 1.796 177.638 175.800 0.071 0.000 1.115 78 F CA 0.805 58.896 58.000 0.152 0.000 1.450 78 F CB -0.111 39.071 39.000 0.302 0.000 1.107 78 F HN 0.194 nan 8.300 nan 0.000 0.563 79 E N 0.932 120.652 120.200 -0.801 0.000 2.331 79 E HA -0.241 4.109 4.350 -0.000 0.000 0.199 79 E C 1.910 178.286 176.600 -0.374 0.000 1.008 79 E CA 1.116 57.115 56.400 -0.667 0.000 0.843 79 E CB -0.613 28.754 29.700 -0.555 0.000 0.761 79 E HN 0.681 nan 8.360 nan 0.000 0.507 80 Q N -0.587 118.948 119.800 -0.443 0.000 2.369 80 Q HA -0.133 4.207 4.340 -0.000 0.000 0.206 80 Q C 0.569 176.264 176.000 -0.507 0.000 0.963 80 Q CA 1.062 56.535 55.803 -0.551 0.000 0.894 80 Q CB 0.204 28.442 28.738 -0.833 0.000 0.965 80 Q HN 0.474 nan 8.270 nan 0.000 0.475 81 Y N -1.448 118.862 120.300 0.017 0.000 2.452 81 Y HA 0.275 4.825 4.550 -0.000 0.000 0.262 81 Y C 0.265 176.251 175.900 0.144 0.000 1.089 81 Y CA -0.669 57.491 58.100 0.100 0.000 1.262 81 Y CB 0.987 39.510 38.460 0.104 0.000 1.236 81 Y HN -0.067 nan 8.280 nan 0.000 0.512 82 I N 1.238 121.938 120.570 0.216 0.000 2.339 82 I HA 0.201 4.371 4.170 -0.000 0.000 0.290 82 I C 1.066 177.197 176.117 0.023 0.000 0.994 82 I CA -0.397 61.024 61.300 0.202 0.000 1.191 82 I CB 1.436 39.726 38.000 0.483 0.000 1.343 82 I HN 0.101 nan 8.210 nan 0.000 0.458 83 S N 3.456 119.155 115.700 -0.002 0.000 2.497 83 S HA 0.378 4.848 4.470 -0.000 0.000 0.218 83 S C 0.723 175.323 174.600 0.000 0.000 1.023 83 S CA 0.082 58.251 58.200 -0.050 0.000 0.913 83 S CB 0.719 63.856 63.200 -0.106 0.000 0.800 83 S HN 0.760 nan 8.310 nan 0.000 0.505 84 G N 0.193 109.030 108.800 0.063 0.000 2.698 84 G HA2 0.559 4.519 3.960 -0.000 0.000 0.293 84 G HA3 0.559 4.519 3.960 -0.000 0.000 0.293 84 G C -1.927 173.155 174.900 0.303 0.000 1.437 84 G CA -0.600 44.620 45.100 0.200 0.000 0.852 84 G HN 0.291 nan 8.290 nan 0.000 0.499 85 V N 1.499 121.647 119.914 0.390 0.000 2.531 85 V HA 0.430 4.550 4.120 -0.000 0.000 0.301 85 V C -0.095 176.115 176.094 0.193 0.000 1.034 85 V CA -0.625 61.836 62.300 0.268 0.000 0.865 85 V CB 1.667 33.589 31.823 0.165 0.000 0.995 85 V HN 0.679 nan 8.190 nan 0.000 0.424 86 I N 5.824 126.498 120.570 0.174 0.000 2.322 86 I HA 0.316 4.486 4.170 -0.000 0.000 0.292 86 I C -0.208 175.874 176.117 -0.058 0.000 1.060 86 I CA 0.039 61.361 61.300 0.036 0.000 1.309 86 I CB 0.582 38.659 38.000 0.128 0.000 1.415 86 I HN 0.382 nan 8.210 nan 0.000 0.492 87 L N 5.654 126.789 121.223 -0.146 0.000 2.375 87 L HA 0.419 4.758 4.340 -0.000 0.000 0.268 87 L C 0.441 177.251 176.870 -0.101 0.000 1.058 87 L CA -0.720 54.046 54.840 -0.124 0.000 0.803 87 L CB 1.022 43.003 42.059 -0.129 0.000 1.212 87 L HN 0.555 nan 8.230 nan 0.000 0.451 88 H N 0.767 119.756 119.070 -0.134 0.000 2.482 88 H HA 0.014 4.570 4.556 -0.000 0.000 0.344 88 H C 0.111 175.390 175.328 -0.082 0.000 1.151 88 H CA -0.172 55.814 56.048 -0.103 0.000 1.300 88 H CB 1.710 31.432 29.762 -0.066 0.000 1.494 88 H HN 0.800 nan 8.280 nan 0.000 0.542 89 D N 2.269 122.360 120.400 -0.516 0.000 2.157 89 D HA -0.257 4.383 4.640 -0.000 0.000 0.191 89 D C 1.887 178.234 176.300 0.078 0.000 1.004 89 D CA 2.271 56.162 54.000 -0.182 0.000 0.854 89 D CB 0.052 40.722 40.800 -0.215 0.000 0.936 89 D HN 0.778 nan 8.370 nan 0.000 0.446 90 E N -1.201 119.170 120.200 0.285 0.000 2.023 90 E HA -0.189 4.161 4.350 -0.000 0.000 0.196 90 E C 1.872 178.589 176.600 0.196 0.000 1.003 90 E CA 1.889 58.445 56.400 0.260 0.000 0.809 90 E CB -0.148 29.724 29.700 0.286 0.000 0.755 90 E HN 0.299 nan 8.360 nan 0.000 0.449 91 T N 0.595 115.264 114.554 0.192 0.000 2.849 91 T HA -0.135 4.215 4.350 -0.000 0.000 0.270 91 T C 1.860 176.691 174.700 0.218 0.000 1.066 91 T CA 1.076 63.274 62.100 0.162 0.000 1.130 91 T CB -0.177 68.685 68.868 -0.010 0.000 0.864 91 T HN 0.037 nan 8.240 nan 0.000 0.481 92 V N 1.191 121.189 119.914 0.140 0.000 2.392 92 V HA -0.090 4.030 4.120 -0.000 0.000 0.249 92 V C 2.593 178.773 176.094 0.144 0.000 1.059 92 V CA 1.981 64.358 62.300 0.129 0.000 1.051 92 V CB -0.911 30.980 31.823 0.112 0.000 0.658 92 V HN 0.614 nan 8.190 nan 0.000 0.455 93 G N -1.187 107.693 108.800 0.133 0.000 3.189 93 G HA2 0.141 4.101 3.960 -0.000 0.000 0.225 93 G HA3 0.141 4.101 3.960 -0.000 0.000 0.225 93 G C 0.461 175.401 174.900 0.068 0.000 1.159 93 G CA -0.282 44.871 45.100 0.089 0.000 0.763 93 G HN 0.494 nan 8.290 nan 0.000 0.549 94 Q N 0.460 120.330 119.800 0.116 0.000 2.230 94 Q HA 0.414 4.754 4.340 -0.000 0.000 0.248 94 Q C -0.399 175.467 176.000 -0.222 0.000 0.915 94 Q CA -0.253 55.579 55.803 0.048 0.000 0.900 94 Q CB 1.639 30.510 28.738 0.222 0.000 1.229 94 Q HN 0.141 nan 8.270 nan 0.000 0.439 95 K N 0.496 120.709 120.400 -0.310 0.000 2.098 95 K HA 0.622 4.942 4.320 -0.000 0.000 0.258 95 K C -0.537 175.602 176.600 -0.767 0.000 0.973 95 K CA -0.546 55.460 56.287 -0.468 0.000 0.898 95 K CB 1.307 33.668 32.500 -0.231 0.000 1.057 95 K HN 0.605 nan 8.250 nan 0.000 0.447 96 A N 0.588 122.932 122.820 -0.792 0.000 2.240 96 A HA 0.167 4.487 4.320 -0.000 0.000 0.292 96 A C 1.142 178.535 177.584 -0.319 0.000 1.121 96 A CA -0.200 51.406 52.037 -0.717 0.000 0.851 96 A CB 0.282 18.803 19.000 -0.797 0.000 1.167 96 A HN 0.812 nan 8.150 nan 0.000 0.503 97 S N 0.227 115.802 115.700 -0.209 0.000 2.469 97 S HA -0.170 4.300 4.470 -0.000 0.000 0.238 97 S C 1.036 175.610 174.600 -0.042 0.000 0.998 97 S CA 1.325 59.472 58.200 -0.087 0.000 0.957 97 S CB -0.514 62.663 63.200 -0.037 0.000 0.764 97 S HN 0.881 nan 8.310 nan 0.000 0.514 98 N N 0.972 119.657 118.700 -0.025 0.000 2.336 98 N HA 0.208 4.948 4.740 -0.000 0.000 0.189 98 N C 1.257 176.768 175.510 0.000 0.000 1.113 98 N CA 0.794 53.861 53.050 0.028 0.000 0.858 98 N CB -0.063 38.489 38.487 0.109 0.000 0.970 98 N HN 0.565 nan 8.380 nan 0.000 0.471 99 G N 0.516 109.286 108.800 -0.049 0.000 2.308 99 G HA2 -0.304 3.656 3.960 -0.000 0.000 0.221 99 G HA3 -0.304 3.656 3.960 -0.000 0.000 0.221 99 G C -0.059 174.800 174.900 -0.068 0.000 1.032 99 G CA 0.237 45.305 45.100 -0.054 0.000 0.623 99 G HN 0.712 nan 8.290 nan 0.000 0.506 100 Q N 1.547 121.323 119.800 -0.040 0.000 2.368 100 Q HA 0.537 4.877 4.340 -0.000 0.000 0.237 100 Q C 0.572 176.505 176.000 -0.112 0.000 0.987 100 Q CA 0.181 55.965 55.803 -0.031 0.000 0.896 100 Q CB 0.488 29.251 28.738 0.041 0.000 1.241 100 Q HN 0.686 nan 8.270 nan 0.000 0.485 101 T N -1.199 113.307 114.554 -0.079 0.000 2.900 101 T HA 0.075 4.424 4.350 -0.000 0.000 0.307 101 T C 0.605 175.272 174.700 -0.056 0.000 1.065 101 T CA -0.468 61.562 62.100 -0.116 0.000 1.105 101 T CB 0.180 69.039 68.868 -0.015 0.000 0.979 101 T HN 0.504 nan 8.240 nan 0.000 0.544 102 F N 2.290 122.260 119.950 0.033 0.000 2.120 102 F HA 0.085 4.612 4.527 -0.000 0.000 0.300 102 F C -0.478 175.393 175.800 0.118 0.000 1.095 102 F CA 0.961 58.996 58.000 0.060 0.000 1.249 102 F CB -2.052 36.944 39.000 -0.006 0.000 0.995 102 F HN 0.516 nan 8.300 nan 0.000 0.480 103 P HA -0.156 nan 4.420 nan 0.000 0.217 103 P C 1.286 178.661 177.300 0.126 0.000 1.150 103 P CA 1.754 64.940 63.100 0.143 0.000 0.832 103 P CB -0.047 31.699 31.700 0.076 0.000 0.787 104 E N -1.946 118.322 120.200 0.113 0.000 2.072 104 E HA -0.208 4.141 4.350 -0.000 0.000 0.191 104 E C 1.966 178.642 176.600 0.127 0.000 0.985 104 E CA 0.854 57.304 56.400 0.084 0.000 0.801 104 E CB -0.628 29.106 29.700 0.056 0.000 0.750 104 E HN 0.283 nan 8.360 nan 0.000 0.452 105 Y N 1.698 122.033 120.300 0.058 0.000 2.089 105 Y HA -0.239 4.311 4.550 -0.000 0.000 0.282 105 Y C 2.039 178.017 175.900 0.129 0.000 1.139 105 Y CA 1.570 59.724 58.100 0.090 0.000 1.123 105 Y CB -0.238 38.299 38.460 0.128 0.000 0.980 105 Y HN -0.068 nan 8.280 nan 0.000 0.493 106 L N -1.021 120.405 121.223 0.340 0.000 2.012 106 L HA -0.282 4.058 4.340 -0.000 0.000 0.210 106 L C 2.333 179.253 176.870 0.084 0.000 1.073 106 L CA 1.967 56.954 54.840 0.245 0.000 0.748 106 L CB -1.138 41.094 42.059 0.289 0.000 0.891 106 L HN 0.222 nan 8.230 nan 0.000 0.431 107 T N -0.017 114.579 114.554 0.070 0.000 2.759 107 T HA -0.209 4.141 4.350 -0.000 0.000 0.269 107 T C 1.917 176.604 174.700 -0.022 0.000 1.042 107 T CA 1.433 63.545 62.100 0.020 0.000 1.140 107 T CB -0.219 68.658 68.868 0.015 0.000 0.864 107 T HN 0.480 nan 8.240 nan 0.000 0.455 108 A N 1.069 123.861 122.820 -0.047 0.000 2.014 108 A HA 0.046 4.366 4.320 -0.000 0.000 0.218 108 A C 2.163 179.676 177.584 -0.119 0.000 1.163 108 A CA 0.971 52.957 52.037 -0.084 0.000 0.652 108 A CB -0.247 18.689 19.000 -0.106 0.000 0.808 108 A HN 0.226 nan 8.150 nan 0.000 0.449 109 R N -0.796 119.616 120.500 -0.147 0.000 2.335 109 R HA 0.253 4.593 4.340 -0.000 0.000 0.223 109 R C 1.196 177.411 176.300 -0.141 0.000 0.940 109 R CA 0.645 56.646 56.100 -0.165 0.000 1.086 109 R CB -0.569 29.624 30.300 -0.179 0.000 1.073 109 R HN 0.657 nan 8.270 nan 0.000 0.504 110 G N -0.331 108.412 108.800 -0.095 0.000 2.168 110 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.257 110 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.257 110 G C -0.116 174.740 174.900 -0.074 0.000 0.997 110 G CA 0.418 45.469 45.100 -0.082 0.000 0.708 110 G HN 0.183 nan 8.290 nan 0.000 0.520 111 V N 0.694 120.581 119.914 -0.045 0.000 2.398 111 V HA 0.520 4.640 4.120 -0.000 0.000 0.286 111 V C 0.833 176.978 176.094 0.085 0.000 1.026 111 V CA -0.916 61.389 62.300 0.008 0.000 0.868 111 V CB 1.910 33.758 31.823 0.042 0.000 0.982 111 V HN 0.248 nan 8.190 nan 0.000 0.443 112 V N 7.620 127.604 119.914 0.117 0.000 2.508 112 V HA 0.219 4.339 4.120 -0.000 0.000 0.281 112 V C -2.216 174.039 176.094 0.267 0.000 1.041 112 V CA -1.379 61.032 62.300 0.186 0.000 1.016 112 V CB 0.972 32.933 31.823 0.229 0.000 0.984 112 V HN 0.757 nan 8.190 nan 0.000 0.478 113 P HA 0.446 nan 4.420 nan 0.000 0.286 113 P C 0.044 177.128 177.300 -0.360 0.000 1.269 113 P CA 0.166 63.255 63.100 -0.018 0.000 0.787 113 P CB 1.271 32.964 31.700 -0.012 0.000 0.920 114 G N 1.864 110.248 108.800 -0.693 0.000 2.714 114 G HA2 0.730 4.690 3.960 -0.000 0.000 0.292 114 G HA3 0.730 4.690 3.960 -0.000 0.000 0.292 114 G C -1.761 172.709 174.900 -0.717 0.000 1.308 114 G CA -0.601 43.618 45.100 -1.467 0.000 0.964 114 G HN 0.509 nan 8.290 nan 0.000 0.484 115 I N -0.810 119.382 120.570 -0.631 0.000 2.656 115 I HA 0.489 4.659 4.170 -0.000 0.000 0.292 115 I C -0.462 175.457 176.117 -0.329 0.000 1.144 115 I CA -1.049 59.946 61.300 -0.508 0.000 1.038 115 I CB 2.253 39.743 38.000 -0.849 0.000 1.244 115 I HN 0.439 nan 8.210 nan 0.000 0.420 116 K N 4.690 124.930 120.400 -0.267 0.000 2.310 116 K HA 0.287 4.607 4.320 -0.000 0.000 0.290 116 K C 0.343 176.831 176.600 -0.187 0.000 1.077 116 K CA 0.536 56.728 56.287 -0.159 0.000 0.922 116 K CB 0.555 32.970 32.500 -0.141 0.000 1.057 116 K HN 0.815 nan 8.250 nan 0.000 0.479 117 T N -0.374 114.157 114.554 -0.038 0.000 3.022 117 T HA -0.023 4.327 4.350 -0.000 0.000 0.250 117 T C 0.319 175.025 174.700 0.011 0.000 1.060 117 T CA -0.025 62.113 62.100 0.063 0.000 1.013 117 T CB -0.354 68.694 68.868 0.301 0.000 0.982 117 T HN 0.746 nan 8.240 nan 0.000 0.508 118 D N 1.254 121.464 120.400 -0.317 0.000 2.368 118 D HA 0.101 4.741 4.640 -0.000 0.000 0.240 118 D C 0.683 176.652 176.300 -0.552 0.000 1.169 118 D CA -0.443 52.944 54.000 -1.023 0.000 0.906 118 D CB 0.402 40.136 40.800 -1.776 0.000 1.187 118 D HN -0.081 nan 8.370 nan 0.000 0.435 119 M N 0.997 120.285 119.600 -0.521 0.000 2.655 119 M HA 0.329 4.809 4.480 -0.000 0.000 0.311 119 M C 0.564 176.736 176.300 -0.213 0.000 1.229 119 M CA 0.086 55.237 55.300 -0.249 0.000 0.972 119 M CB -0.496 32.035 32.600 -0.115 0.000 1.366 119 M HN 0.814 nan 8.290 nan 0.000 0.500 120 G N 1.023 109.652 108.800 -0.284 0.000 2.699 120 G HA2 -0.139 3.821 3.960 -0.000 0.000 0.686 120 G HA3 -0.139 3.821 3.960 -0.000 0.000 0.686 120 G C -0.892 173.920 174.900 -0.146 0.000 1.301 120 G CA -1.110 43.879 45.100 -0.185 0.000 0.816 120 G HN 0.345 nan 8.290 nan 0.000 0.595 121 L N -0.632 120.533 121.223 -0.097 0.000 2.395 121 L HA 0.659 4.999 4.340 -0.000 0.000 0.269 121 L C 0.767 177.621 176.870 -0.026 0.000 1.133 121 L CA -0.732 54.074 54.840 -0.056 0.000 0.812 121 L CB 1.254 43.284 42.059 -0.047 0.000 1.125 121 L HN 0.764 nan 8.230 nan 0.000 0.452 122 C N 1.161 120.460 119.300 -0.001 0.000 3.241 122 C HA 0.469 4.929 4.460 -0.000 0.000 0.312 122 C C -2.550 172.447 174.990 0.012 0.000 1.350 122 C CA -1.254 57.769 59.018 0.008 0.000 1.415 122 C CB 2.455 30.209 27.740 0.023 0.000 1.770 122 C HN 0.487 nan 8.230 nan 0.000 0.466 123 P HA 0.107 nan 4.420 nan 0.000 0.268 123 P C 0.505 177.800 177.300 -0.008 0.000 1.204 123 P CA -0.067 63.032 63.100 -0.001 0.000 0.768 123 P CB 0.403 32.099 31.700 -0.006 0.000 0.842 124 L N 5.637 126.853 121.223 -0.012 0.000 2.083 124 L HA -0.075 4.265 4.340 -0.000 0.000 0.209 124 L C 1.198 178.006 176.870 -0.103 0.000 1.083 124 L CA 1.502 56.315 54.840 -0.044 0.000 0.752 124 L CB -0.920 41.128 42.059 -0.018 0.000 0.899 124 L HN 0.367 nan 8.230 nan 0.000 0.433 125 L N -1.099 120.084 121.223 -0.066 0.000 4.496 125 L HA -0.285 4.055 4.340 -0.000 0.000 0.419 125 L C -0.113 176.708 176.870 -0.081 0.000 1.139 125 L CA 0.531 55.330 54.840 -0.068 0.000 0.975 125 L CB -1.980 40.033 42.059 -0.076 0.000 2.099 125 L HN 0.509 nan 8.230 nan 0.000 0.818 126 E N -1.649 118.505 120.200 -0.077 0.000 2.437 126 E HA 0.595 4.945 4.350 -0.000 0.000 0.280 126 E C 0.510 177.093 176.600 -0.027 0.000 1.044 126 E CA -0.352 56.011 56.400 -0.063 0.000 0.826 126 E CB 1.893 31.532 29.700 -0.103 0.000 1.358 126 E HN 0.093 nan 8.360 nan 0.000 0.459 127 G N 0.540 109.337 108.800 -0.005 0.000 2.552 127 G HA2 -0.067 3.892 3.960 -0.000 0.000 0.265 127 G HA3 -0.067 3.892 3.960 -0.000 0.000 0.265 127 G C -0.304 174.605 174.900 0.016 0.000 1.234 127 G CA -0.232 44.878 45.100 0.018 0.000 0.944 127 G HN 0.843 nan 8.290 nan 0.000 0.568 128 A N -0.447 122.388 122.820 0.026 0.000 2.303 128 A HA 0.708 5.028 4.320 -0.000 0.000 0.317 128 A C 0.364 177.960 177.584 0.020 0.000 1.149 128 A CA 0.711 52.761 52.037 0.022 0.000 0.822 128 A CB 1.169 20.185 19.000 0.027 0.000 1.131 128 A HN 1.193 nan 8.150 nan 0.000 0.493 129 E N 0.200 120.409 120.200 0.015 0.000 2.481 129 E HA 0.344 4.694 4.350 -0.000 0.000 0.263 129 E C 1.328 177.940 176.600 0.020 0.000 0.992 129 E CA 1.891 58.299 56.400 0.014 0.000 0.938 129 E CB 0.194 29.901 29.700 0.012 0.000 0.933 129 E HN 1.562 nan 8.360 nan 0.000 0.453 130 G N 3.510 112.321 108.800 0.018 0.000 2.258 130 G HA2 -0.279 3.680 3.960 -0.000 0.000 0.233 130 G HA3 -0.279 3.680 3.960 -0.000 0.000 0.233 130 G C -0.009 174.906 174.900 0.025 0.000 1.006 130 G CA 0.231 45.344 45.100 0.023 0.000 0.620 130 G HN 0.538 nan 8.290 nan 0.000 0.511 131 E N 0.918 121.134 120.200 0.027 0.000 2.366 131 E HA 0.529 4.879 4.350 -0.000 0.000 0.266 131 E C 0.219 176.828 176.600 0.016 0.000 1.051 131 E CA 0.209 56.627 56.400 0.030 0.000 0.884 131 E CB 0.503 30.231 29.700 0.047 0.000 1.006 131 E HN 0.587 nan 8.360 nan 0.000 0.417 132 Q N 1.296 121.099 119.800 0.005 0.000 2.423 132 Q HA 0.473 4.813 4.340 -0.000 0.000 0.278 132 Q C -0.857 175.155 176.000 0.021 0.000 1.097 132 Q CA -0.891 54.915 55.803 0.006 0.000 0.809 132 Q CB 1.931 30.665 28.738 -0.007 0.000 1.391 132 Q HN 0.427 nan 8.270 nan 0.000 0.428 133 M N -1.333 118.310 119.600 0.071 0.000 2.849 133 M HA 0.756 5.236 4.480 -0.000 0.000 0.299 133 M C -0.598 175.771 176.300 0.115 0.000 1.223 133 M CA -0.437 54.961 55.300 0.165 0.000 0.856 133 M CB 1.347 34.157 32.600 0.349 0.000 1.680 133 M HN 0.296 nan 8.290 nan 0.000 0.506 134 T N 0.067 114.727 114.554 0.175 0.000 2.841 134 T HA 0.481 4.831 4.350 -0.000 0.000 0.285 134 T C -0.850 173.968 174.700 0.197 0.000 0.991 134 T CA -0.751 61.404 62.100 0.090 0.000 0.966 134 T CB 1.263 70.150 68.868 0.033 0.000 0.962 134 T HN 0.627 nan 8.240 nan 0.000 0.438 135 E N 0.524 120.756 120.200 0.053 0.000 2.280 135 E HA 0.618 4.968 4.350 -0.000 0.000 0.261 135 E C 0.864 177.498 176.600 0.057 0.000 1.088 135 E CA -0.471 56.004 56.400 0.126 0.000 0.915 135 E CB 1.315 31.060 29.700 0.074 0.000 1.141 135 E HN 0.912 nan 8.360 nan 0.000 0.433 136 G N 0.154 109.110 108.800 0.259 0.000 2.613 136 G HA2 -0.184 3.776 3.960 -0.000 0.000 0.199 136 G HA3 -0.184 3.776 3.960 -0.000 0.000 0.199 136 G C 0.773 176.046 174.900 0.621 0.000 0.991 136 G CA -0.276 45.022 45.100 0.330 0.000 0.756 136 G HN 0.416 nan 8.290 nan 0.000 0.515 137 L N 0.868 122.417 121.223 0.543 0.000 2.093 137 L HA 0.140 4.480 4.340 -0.000 0.000 0.208 137 L C 0.734 177.773 176.870 0.281 0.000 1.085 137 L CA 0.733 55.773 54.840 0.333 0.000 0.755 137 L CB -0.393 41.732 42.059 0.110 0.000 0.904 137 L HN 0.085 nan 8.230 nan 0.000 0.435 138 D N 0.815 121.345 120.400 0.217 0.000 2.458 138 D HA 0.186 4.826 4.640 -0.000 0.000 0.243 138 D C 1.169 177.563 176.300 0.156 0.000 1.146 138 D CA 1.201 55.295 54.000 0.156 0.000 0.877 138 D CB 0.847 41.717 40.800 0.116 0.000 1.176 138 D HN 0.314 nan 8.370 nan 0.000 0.461 139 G N 2.199 111.074 108.800 0.126 0.000 2.187 139 G HA2 -0.417 3.543 3.960 -0.000 0.000 0.261 139 G HA3 -0.417 3.543 3.960 -0.000 0.000 0.261 139 G C 0.888 175.852 174.900 0.105 0.000 1.000 139 G CA 0.805 45.959 45.100 0.090 0.000 0.718 139 G HN 0.597 nan 8.290 nan 0.000 0.519 140 Y N 0.452 120.800 120.300 0.080 0.000 2.128 140 Y HA -0.069 4.481 4.550 -0.000 0.000 0.284 140 Y C 2.777 178.722 175.900 0.076 0.000 1.154 140 Y CA 2.531 60.698 58.100 0.112 0.000 1.149 140 Y CB -0.309 38.235 38.460 0.141 0.000 0.976 140 Y HN 0.189 nan 8.280 nan 0.000 0.505 141 V N 0.812 120.872 119.914 0.244 0.000 2.392 141 V HA -0.342 3.778 4.120 -0.000 0.000 0.249 141 V C 2.416 178.512 176.094 0.004 0.000 1.059 141 V CA 2.326 64.710 62.300 0.140 0.000 1.051 141 V CB -0.696 31.197 31.823 0.116 0.000 0.658 141 V HN 0.365 nan 8.190 nan 0.000 0.455 142 K N 0.084 120.473 120.400 -0.017 0.000 2.002 142 K HA -0.184 4.136 4.320 -0.000 0.000 0.209 142 K C 2.424 178.937 176.600 -0.145 0.000 1.048 142 K CA 1.514 57.765 56.287 -0.059 0.000 0.930 142 K CB -0.149 32.325 32.500 -0.044 0.000 0.714 142 K HN 0.359 nan 8.250 nan 0.000 0.438 143 R N -0.047 120.328 120.500 -0.209 0.000 2.105 143 R HA -0.117 4.223 4.340 -0.000 0.000 0.239 143 R C 2.376 178.416 176.300 -0.433 0.000 1.135 143 R CA 1.252 57.128 56.100 -0.374 0.000 0.967 143 R CB -0.377 29.736 30.300 -0.312 0.000 0.861 143 R HN 0.260 nan 8.270 nan 0.000 0.442 144 A N 0.719 123.387 122.820 -0.253 0.000 1.930 144 A HA -0.099 4.221 4.320 -0.000 0.000 0.217 144 A C 2.230 179.827 177.584 0.021 0.000 1.175 144 A CA 1.450 53.461 52.037 -0.043 0.000 0.627 144 A CB -0.275 18.683 19.000 -0.070 0.000 0.815 144 A HN 0.200 nan 8.150 nan 0.000 0.443 145 S N -0.095 115.585 115.700 -0.033 0.000 2.383 145 S HA 0.009 4.479 4.470 -0.000 0.000 0.227 145 S C 2.268 176.892 174.600 0.041 0.000 1.026 145 S CA 1.039 59.249 58.200 0.018 0.000 0.981 145 S CB -0.363 62.838 63.200 0.001 0.000 0.818 145 S HN 0.771 nan 8.310 nan 0.000 0.472 146 A N 0.648 123.413 122.820 -0.091 0.000 1.898 146 A HA -0.061 4.259 4.320 -0.000 0.000 0.216 146 A C 1.873 179.411 177.584 -0.077 0.000 1.181 146 A CA 1.277 53.235 52.037 -0.131 0.000 0.620 146 A CB -0.868 17.965 19.000 -0.279 0.000 0.819 146 A HN 0.496 nan 8.150 nan 0.000 0.442 147 Y N -1.743 118.553 120.300 -0.006 0.000 2.145 147 Y HA -0.216 4.334 4.550 -0.000 0.000 0.286 147 Y C 2.316 178.216 175.900 0.001 0.000 1.145 147 Y CA 1.079 59.166 58.100 -0.022 0.000 1.148 147 Y CB -1.253 37.176 38.460 -0.052 0.000 0.981 147 Y HN 0.503 nan 8.280 nan 0.000 0.507 148 Y N 1.065 121.414 120.300 0.081 0.000 2.151 148 Y HA -0.291 4.259 4.550 -0.000 0.000 0.284 148 Y C 2.338 178.250 175.900 0.020 0.000 1.166 148 Y CA 1.914 60.019 58.100 0.009 0.000 1.163 148 Y CB -0.315 38.111 38.460 -0.057 0.000 0.974 148 Y HN -0.011 nan 8.280 nan 0.000 0.511 149 K N 0.032 120.510 120.400 0.130 0.000 2.147 149 K HA -0.173 4.147 4.320 -0.000 0.000 0.205 149 K C 1.822 178.410 176.600 -0.021 0.000 1.049 149 K CA 1.648 57.965 56.287 0.050 0.000 0.936 149 K CB -0.095 32.452 32.500 0.079 0.000 0.722 149 K HN 0.357 nan 8.250 nan 0.000 0.446 150 K N -1.246 119.155 120.400 0.003 0.000 2.432 150 K HA -0.004 4.316 4.320 -0.000 0.000 0.196 150 K C 1.115 177.701 176.600 -0.024 0.000 1.038 150 K CA 0.702 56.994 56.287 0.008 0.000 0.986 150 K CB 0.613 33.149 32.500 0.060 0.000 0.782 150 K HN 0.357 nan 8.250 nan 0.000 0.485 151 G N 0.469 109.214 108.800 -0.092 0.000 2.480 151 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.193 151 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.193 151 G C 0.228 175.049 174.900 -0.132 0.000 1.004 151 G CA -0.534 44.495 45.100 -0.120 0.000 0.696 151 G HN 0.245 nan 8.290 nan 0.000 0.478 152 C N 1.890 121.130 119.300 -0.099 0.000 2.657 152 C HA 0.562 5.022 4.460 -0.000 0.000 0.420 152 C C 1.506 176.441 174.990 -0.091 0.000 1.323 152 C CA 0.097 59.042 59.018 -0.121 0.000 1.894 152 C CB 0.672 28.331 27.740 -0.135 0.000 2.681 152 C HN 0.448 nan 8.230 nan 0.000 0.613 153 R N 0.909 121.385 120.500 -0.040 0.000 2.549 153 R HA 0.261 4.601 4.340 -0.000 0.000 0.344 153 R C -0.494 175.935 176.300 0.214 0.000 0.979 153 R CA 0.127 56.281 56.100 0.090 0.000 1.140 153 R CB 0.300 30.659 30.300 0.097 0.000 1.377 153 R HN 0.842 nan 8.270 nan 0.000 0.541 154 F N -1.187 118.782 119.950 0.032 0.000 2.713 154 F HA 0.620 5.147 4.527 -0.000 0.000 0.311 154 F C -1.014 174.815 175.800 0.049 0.000 1.141 154 F CA -1.777 56.244 58.000 0.035 0.000 0.939 154 F CB 0.856 39.868 39.000 0.021 0.000 1.325 154 F HN -0.057 nan 8.300 nan 0.000 0.453 155 C N 0.656 120.138 119.300 0.303 0.000 3.323 155 C HA 0.898 5.358 4.460 -0.000 0.000 0.324 155 C C -1.472 173.756 174.990 0.397 0.000 1.428 155 C CA -0.917 58.211 59.018 0.184 0.000 1.368 155 C CB 1.942 29.830 27.740 0.246 0.000 1.731 155 C HN 1.216 nan 8.230 nan 0.000 0.455 156 K N 0.641 121.213 120.400 0.287 0.000 2.513 156 K HA 0.482 4.802 4.320 -0.000 0.000 0.251 156 K C -2.218 174.457 176.600 0.124 0.000 0.939 156 K CA -0.084 56.357 56.287 0.257 0.000 0.793 156 K CB 2.133 34.748 32.500 0.191 0.000 1.241 156 K HN 0.922 nan 8.250 nan 0.000 0.431 157 W N 5.733 126.862 121.300 -0.285 0.000 2.883 157 W HA 0.432 5.092 4.660 -0.000 0.000 0.335 157 W C -1.518 174.817 176.519 -0.307 0.000 1.083 157 W CA -0.615 56.414 57.345 -0.527 0.000 1.233 157 W CB 1.475 30.025 29.460 -1.516 0.000 1.412 157 W HN 0.574 nan 8.180 nan 0.000 0.490 158 R N 4.915 125.337 120.500 -0.130 0.000 2.534 158 R HA 0.412 4.752 4.340 -0.000 0.000 0.301 158 R C -1.698 174.620 176.300 0.029 0.000 0.961 158 R CA -0.285 55.828 56.100 0.023 0.000 0.871 158 R CB 1.357 31.646 30.300 -0.018 0.000 1.170 158 R HN 0.649 nan 8.270 nan 0.000 0.446 159 N N 1.580 120.350 118.700 0.116 0.000 2.319 159 N HA 0.444 5.184 4.740 -0.000 0.000 0.305 159 N C -0.969 174.476 175.510 -0.107 0.000 1.103 159 N CA -0.572 52.477 53.050 -0.000 0.000 0.815 159 N CB 2.432 40.924 38.487 0.008 0.000 1.288 159 N HN 0.448 nan 8.380 nan 0.000 0.493 160 V N -0.981 118.778 119.914 -0.258 0.000 2.864 160 V HA 0.690 4.810 4.120 -0.000 0.000 0.314 160 V C -1.507 174.320 176.094 -0.443 0.000 1.073 160 V CA -0.667 61.519 62.300 -0.189 0.000 0.956 160 V CB 1.311 33.115 31.823 -0.032 0.000 1.023 160 V HN 0.578 nan 8.190 nan 0.000 0.435 161 Y N 1.398 121.753 120.300 0.090 0.000 2.373 161 Y HA 0.609 5.159 4.550 -0.000 0.000 0.336 161 Y C 0.056 175.978 175.900 0.037 0.000 0.979 161 Y CA -0.710 57.429 58.100 0.064 0.000 1.080 161 Y CB 2.149 40.641 38.460 0.054 0.000 1.190 161 Y HN 0.747 nan 8.280 nan 0.000 0.446 162 K N 4.857 125.348 120.400 0.150 0.000 2.281 162 K HA 0.489 4.809 4.320 -0.000 0.000 0.272 162 K C -0.874 175.752 176.600 0.044 0.000 1.048 162 K CA -0.332 56.008 56.287 0.088 0.000 0.898 162 K CB 0.503 33.046 32.500 0.072 0.000 1.128 162 K HN 0.743 nan 8.250 nan 0.000 0.460 163 I N 4.685 125.235 120.570 -0.034 0.000 2.517 163 I HA -0.011 4.159 4.170 -0.000 0.000 0.285 163 I C 0.036 176.134 176.117 -0.032 0.000 1.106 163 I CA 0.408 61.637 61.300 -0.118 0.000 1.402 163 I CB 0.696 38.441 38.000 -0.425 0.000 1.399 163 I HN 0.533 nan 8.210 nan 0.000 0.535 164 Q N 6.111 125.905 119.800 -0.011 0.000 2.292 164 Q HA 0.304 4.644 4.340 -0.000 0.000 0.270 164 Q C -0.351 175.653 176.000 0.008 0.000 1.024 164 Q CA -0.818 54.995 55.803 0.017 0.000 0.768 164 Q CB 1.803 30.556 28.738 0.025 0.000 1.250 164 Q HN 0.600 nan 8.270 nan 0.000 0.447 165 N N 1.158 119.869 118.700 0.018 0.000 2.714 165 N HA -0.232 4.507 4.740 -0.000 0.000 0.250 165 N C 0.469 175.978 175.510 -0.002 0.000 1.117 165 N CA 1.342 54.399 53.050 0.011 0.000 0.719 165 N CB -1.194 37.297 38.487 0.007 0.000 1.081 165 N HN 1.153 nan 8.380 nan 0.000 0.557 166 G N -1.831 106.965 108.800 -0.007 0.000 2.143 166 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.248 166 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.248 166 G C 0.092 174.957 174.900 -0.059 0.000 0.991 166 G CA 1.418 46.501 45.100 -0.029 0.000 0.689 166 G HN 0.991 nan 8.290 nan 0.000 0.522 167 T N -2.107 112.414 114.554 -0.055 0.000 2.693 167 T HA 0.750 5.099 4.350 -0.000 0.000 0.304 167 T C -1.029 173.655 174.700 -0.027 0.000 1.471 167 T CA 0.696 62.760 62.100 -0.060 0.000 0.993 167 T CB 1.605 70.438 68.868 -0.058 0.000 1.554 167 T HN 1.701 nan 8.240 nan 0.000 0.496 168 V N 0.282 120.194 119.914 -0.002 0.000 3.049 168 V HA 0.920 5.040 4.120 -0.000 0.000 0.309 168 V C 0.113 176.249 176.094 0.070 0.000 1.148 168 V CA -0.498 61.834 62.300 0.055 0.000 0.990 168 V CB 1.389 33.274 31.823 0.103 0.000 1.039 168 V HN 1.237 nan 8.190 nan 0.000 0.430 169 S N 0.970 116.723 115.700 0.088 0.000 2.585 169 S HA 0.314 4.784 4.470 -0.000 0.000 0.273 169 S C 0.665 175.339 174.600 0.124 0.000 1.339 169 S CA -0.081 58.171 58.200 0.085 0.000 1.028 169 S CB 1.130 64.373 63.200 0.072 0.000 0.906 169 S HN 0.839 nan 8.310 nan 0.000 0.528 170 E N 1.808 122.076 120.200 0.114 0.000 2.150 170 E HA -0.053 4.297 4.350 -0.000 0.000 0.193 170 E C 2.168 178.849 176.600 0.135 0.000 0.985 170 E CA 1.029 57.512 56.400 0.138 0.000 0.814 170 E CB -0.611 29.159 29.700 0.117 0.000 0.752 170 E HN 0.742 nan 8.360 nan 0.000 0.466 171 S N 0.965 116.732 115.700 0.112 0.000 2.383 171 S HA -0.171 4.299 4.470 -0.000 0.000 0.229 171 S C 2.022 176.726 174.600 0.173 0.000 1.030 171 S CA 1.217 59.483 58.200 0.111 0.000 1.002 171 S CB -0.090 63.143 63.200 0.054 0.000 0.829 171 S HN 0.404 nan 8.310 nan 0.000 0.467 172 A N 0.789 123.719 122.820 0.185 0.000 1.930 172 A HA 0.089 4.409 4.320 -0.000 0.000 0.215 172 A C 2.305 180.105 177.584 0.359 0.000 1.176 172 A CA 0.905 53.096 52.037 0.257 0.000 0.632 172 A CB -0.656 18.485 19.000 0.235 0.000 0.819 172 A HN 0.328 nan 8.150 nan 0.000 0.445 173 V N 0.244 120.326 119.914 0.279 0.000 2.343 173 V HA -0.258 3.862 4.120 -0.000 0.000 0.247 173 V C 2.672 178.874 176.094 0.180 0.000 1.051 173 V CA 2.267 64.690 62.300 0.205 0.000 1.036 173 V CB -0.787 31.083 31.823 0.079 0.000 0.654 173 V HN 0.504 nan 8.190 nan 0.000 0.451 174 R N -1.285 119.319 120.500 0.173 0.000 2.057 174 R HA -0.074 4.266 4.340 -0.000 0.000 0.229 174 R C 2.272 178.688 176.300 0.194 0.000 1.136 174 R CA 1.670 57.862 56.100 0.153 0.000 0.952 174 R CB -0.534 29.853 30.300 0.144 0.000 0.848 174 R HN 0.457 nan 8.270 nan 0.000 0.430 175 F N 2.652 122.661 119.950 0.098 0.000 2.069 175 F HA -0.202 4.325 4.527 -0.000 0.000 0.298 175 F C 1.885 177.740 175.800 0.091 0.000 1.113 175 F CA 1.603 59.654 58.000 0.084 0.000 1.214 175 F CB -0.246 38.798 39.000 0.073 0.000 0.978 175 F HN -0.034 nan 8.300 nan 0.000 0.474 176 N N 0.553 119.360 118.700 0.178 0.000 2.244 176 N HA -0.117 4.623 4.740 -0.000 0.000 0.183 176 N C 1.941 177.489 175.510 0.062 0.000 1.016 176 N CA 1.257 54.353 53.050 0.077 0.000 0.866 176 N CB -0.794 37.747 38.487 0.089 0.000 0.980 176 N HN 0.406 nan 8.380 nan 0.000 0.430 177 A N 0.920 123.817 122.820 0.128 0.000 1.898 177 A HA -0.122 4.198 4.320 -0.000 0.000 0.216 177 A C 2.216 179.764 177.584 -0.059 0.000 1.181 177 A CA 1.390 53.474 52.037 0.078 0.000 0.620 177 A CB -0.433 18.619 19.000 0.087 0.000 0.819 177 A HN 0.157 nan 8.150 nan 0.000 0.442 178 E N -0.336 119.801 120.200 -0.105 0.000 2.110 178 E HA -0.097 4.253 4.350 -0.000 0.000 0.193 178 E C 2.075 178.459 176.600 -0.361 0.000 0.988 178 E CA 1.822 58.114 56.400 -0.179 0.000 0.804 178 E CB -0.500 29.114 29.700 -0.144 0.000 0.745 178 E HN 0.538 nan 8.360 nan 0.000 0.458 179 T N 0.601 114.898 114.554 -0.430 0.000 2.777 179 T HA -0.080 4.270 4.350 -0.000 0.000 0.266 179 T C 1.844 176.219 174.700 -0.541 0.000 1.040 179 T CA 1.036 62.852 62.100 -0.473 0.000 1.141 179 T CB -0.218 68.434 68.868 -0.360 0.000 0.868 179 T HN 0.114 nan 8.240 nan 0.000 0.444 180 L N 0.596 121.589 121.223 -0.383 0.000 2.046 180 L HA -0.097 4.243 4.340 -0.000 0.000 0.208 180 L C 3.015 179.697 176.870 -0.312 0.000 1.077 180 L CA 1.244 55.881 54.840 -0.338 0.000 0.747 180 L CB -0.619 41.378 42.059 -0.102 0.000 0.896 180 L HN 0.258 nan 8.230 nan 0.000 0.432 181 A N 0.010 122.607 122.820 -0.372 0.000 1.873 181 A HA -0.243 4.076 4.320 -0.000 0.000 0.215 181 A C 2.314 179.472 177.584 -0.710 0.000 1.186 181 A CA 1.713 53.462 52.037 -0.481 0.000 0.616 181 A CB -0.458 18.280 19.000 -0.436 0.000 0.823 181 A HN 0.276 nan 8.150 nan 0.000 0.442 182 R N -0.765 119.227 120.500 -0.847 0.000 2.073 182 R HA -0.197 4.143 4.340 -0.000 0.000 0.234 182 R C 1.975 177.910 176.300 -0.609 0.000 1.134 182 R CA 2.274 57.946 56.100 -0.714 0.000 0.952 182 R CB -1.248 28.736 30.300 -0.528 0.000 0.850 182 R HN 0.652 nan 8.270 nan 0.000 0.433 183 Y N 0.204 120.003 120.300 -0.836 0.000 2.165 183 Y HA -0.143 4.407 4.550 -0.000 0.000 0.286 183 Y C 1.942 177.446 175.900 -0.661 0.000 1.155 183 Y CA 1.848 59.350 58.100 -0.996 0.000 1.164 183 Y CB -0.850 36.749 38.460 -1.436 0.000 0.978 183 Y HN 0.126 nan 8.280 nan 0.000 0.513 184 A N 0.342 122.586 122.820 -0.960 0.000 1.933 184 A HA -0.158 4.162 4.320 -0.000 0.000 0.218 184 A C 2.119 179.343 177.584 -0.600 0.000 1.175 184 A CA 2.028 53.549 52.037 -0.859 0.000 0.628 184 A CB -1.049 17.645 19.000 -0.510 0.000 0.814 184 A HN 0.512 nan 8.150 nan 0.000 0.444 185 I N -0.071 120.207 120.570 -0.486 0.000 2.202 185 I HA -0.175 3.994 4.170 -0.000 0.000 0.242 185 I C 2.364 178.313 176.117 -0.280 0.000 1.091 185 I CA 1.009 62.118 61.300 -0.318 0.000 1.368 185 I CB -0.424 37.441 38.000 -0.224 0.000 1.058 185 I HN 0.276 nan 8.210 nan 0.000 0.410 186 L N -0.888 120.117 121.223 -0.363 0.000 2.093 186 L HA -0.188 4.152 4.340 -0.000 0.000 0.208 186 L C 2.488 179.293 176.870 -0.109 0.000 1.085 186 L CA 1.046 55.744 54.840 -0.236 0.000 0.755 186 L CB -0.729 41.111 42.059 -0.366 0.000 0.904 186 L HN 0.170 nan 8.230 nan 0.000 0.435 187 S N -0.383 115.155 115.700 -0.269 0.000 2.345 187 S HA -0.209 4.261 4.470 -0.000 0.000 0.220 187 S C 1.931 176.471 174.600 -0.100 0.000 1.031 187 S CA 1.213 59.367 58.200 -0.077 0.000 0.996 187 S CB -0.225 62.790 63.200 -0.310 0.000 0.882 187 S HN 0.455 nan 8.310 nan 0.000 0.445 188 Q N 0.079 119.778 119.800 -0.168 0.000 2.170 188 Q HA -0.025 4.315 4.340 -0.000 0.000 0.203 188 Q C 2.022 177.996 176.000 -0.042 0.000 0.976 188 Q CA 0.930 56.667 55.803 -0.109 0.000 0.858 188 Q CB -0.226 28.436 28.738 -0.128 0.000 0.907 188 Q HN 0.409 nan 8.270 nan 0.000 0.433 189 M N -0.199 119.379 119.600 -0.036 0.000 2.296 189 M HA -0.057 4.423 4.480 -0.000 0.000 0.265 189 M C 1.697 178.034 176.300 0.063 0.000 1.064 189 M CA 1.211 56.532 55.300 0.034 0.000 1.109 189 M CB -0.361 32.245 32.600 0.010 0.000 1.396 189 M HN -0.017 nan 8.290 nan 0.000 0.430 190 S N -0.546 115.132 115.700 -0.036 0.000 2.593 190 S HA 0.297 4.767 4.470 -0.000 0.000 0.217 190 S C 1.391 175.634 174.600 -0.595 0.000 0.966 190 S CA 0.591 58.707 58.200 -0.140 0.000 0.914 190 S CB 0.061 63.259 63.200 -0.003 0.000 0.776 190 S HN 0.706 nan 8.310 nan 0.000 0.523 191 G N 1.318 109.677 108.800 -0.735 0.000 2.141 191 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.242 191 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.242 191 G C -0.134 174.543 174.900 -0.372 0.000 0.982 191 G CA -0.202 44.157 45.100 -1.234 0.000 0.662 191 G HN 0.460 nan 8.290 nan 0.000 0.527 192 L N 0.786 121.921 121.223 -0.146 0.000 2.307 192 L HA 0.575 4.915 4.340 -0.000 0.000 0.284 192 L C 0.708 177.600 176.870 0.038 0.000 1.023 192 L CA -1.272 53.587 54.840 0.031 0.000 0.810 192 L CB 2.029 44.142 42.059 0.090 0.000 1.231 192 L HN -0.093 nan 8.230 nan 0.000 0.423 193 V N 5.603 125.583 119.914 0.111 0.000 2.446 193 V HA 0.124 4.244 4.120 -0.000 0.000 0.276 193 V C -1.755 174.413 176.094 0.124 0.000 1.030 193 V CA -1.033 61.317 62.300 0.083 0.000 1.033 193 V CB 0.754 32.632 31.823 0.092 0.000 0.993 193 V HN 0.581 nan 8.190 nan 0.000 0.477 194 P HA 0.321 nan 4.420 nan 0.000 0.286 194 P C -0.652 176.732 177.300 0.139 0.000 1.269 194 P CA -0.203 62.916 63.100 0.032 0.000 0.787 194 P CB 1.120 32.605 31.700 -0.358 0.000 0.920 195 I N 4.049 124.801 120.570 0.304 0.000 2.306 195 I HA 0.159 4.329 4.170 -0.000 0.000 0.288 195 I C 0.246 176.522 176.117 0.265 0.000 1.036 195 I CA -0.961 60.462 61.300 0.204 0.000 1.221 195 I CB 1.495 39.613 38.000 0.196 0.000 1.385 195 I HN 0.018 nan 8.210 nan 0.000 0.472 196 V N 6.705 126.726 119.914 0.178 0.000 2.408 196 V HA 0.107 4.227 4.120 -0.000 0.000 0.267 196 V C 0.461 176.611 176.094 0.094 0.000 1.047 196 V CA -0.239 62.163 62.300 0.170 0.000 0.937 196 V CB 1.069 32.946 31.823 0.090 0.000 0.999 196 V HN 0.688 nan 8.190 nan 0.000 0.472 197 E N 8.221 128.497 120.200 0.127 0.000 2.173 197 E HA 0.333 4.683 4.350 -0.000 0.000 0.249 197 E C -2.567 174.157 176.600 0.206 0.000 0.923 197 E CA -1.950 54.531 56.400 0.135 0.000 0.754 197 E CB 1.524 31.303 29.700 0.131 0.000 1.177 197 E HN 0.456 nan 8.360 nan 0.000 0.430 198 P HA 0.186 nan 4.420 nan 0.000 0.253 198 P C -1.004 176.645 177.300 0.582 0.000 1.667 198 P CA -0.319 63.076 63.100 0.491 0.000 1.118 198 P CB 0.477 32.453 31.700 0.460 0.000 1.595 199 E N 3.341 123.835 120.200 0.490 0.000 2.089 199 E HA 0.247 4.597 4.350 -0.000 0.000 0.284 199 E C -0.796 176.073 176.600 0.448 0.000 1.023 199 E CA -0.733 55.920 56.400 0.422 0.000 0.819 199 E CB 0.835 30.696 29.700 0.267 0.000 1.076 199 E HN 0.103 nan 8.360 nan 0.000 0.396 200 V N 7.107 127.237 119.914 0.360 0.000 2.372 200 V HA 0.124 4.244 4.120 -0.000 0.000 0.261 200 V C 0.632 176.834 176.094 0.179 0.000 1.055 200 V CA -0.157 62.268 62.300 0.208 0.000 0.930 200 V CB 0.490 32.304 31.823 -0.015 0.000 1.031 200 V HN 0.844 nan 8.190 nan 0.000 0.479 201 M N 4.306 124.011 119.600 0.174 0.000 2.250 201 M HA 0.207 4.687 4.480 -0.000 0.000 0.325 201 M C 1.259 177.667 176.300 0.180 0.000 1.084 201 M CA 0.316 55.720 55.300 0.174 0.000 1.161 201 M CB 0.687 33.386 32.600 0.166 0.000 1.481 201 M HN 0.557 nan 8.290 nan 0.000 0.449 202 I N 0.803 121.486 120.570 0.188 0.000 3.564 202 I HA -0.042 4.128 4.170 -0.000 0.000 0.294 202 I C -0.258 175.916 176.117 0.095 0.000 1.289 202 I CA 0.231 61.622 61.300 0.151 0.000 1.325 202 I CB -0.091 37.938 38.000 0.049 0.000 1.039 202 I HN 0.643 nan 8.210 nan 0.000 0.474 203 D N 1.854 122.366 120.400 0.187 0.000 2.417 203 D HA 0.487 5.127 4.640 -0.000 0.000 0.250 203 D C 0.352 176.782 176.300 0.216 0.000 1.166 203 D CA 1.243 55.346 54.000 0.172 0.000 0.881 203 D CB 0.770 41.713 40.800 0.239 0.000 1.164 203 D HN 0.493 nan 8.370 nan 0.000 0.467 204 G N 1.608 110.449 108.800 0.069 0.000 2.347 204 G HA2 -0.093 3.867 3.960 -0.000 0.000 0.341 204 G HA3 -0.093 3.867 3.960 -0.000 0.000 0.341 204 G C -0.038 174.798 174.900 -0.107 0.000 1.287 204 G CA -0.842 44.315 45.100 0.095 0.000 0.984 204 G HN 0.382 nan 8.290 nan 0.000 0.526 205 K N 0.176 120.553 120.400 -0.039 0.000 2.354 205 K HA 0.117 4.437 4.320 -0.000 0.000 0.194 205 K C 1.131 177.646 176.600 -0.143 0.000 1.038 205 K CA 0.122 56.346 56.287 -0.105 0.000 1.052 205 K CB 0.078 32.559 32.500 -0.031 0.000 0.861 205 K HN 0.764 nan 8.250 nan 0.000 0.535 206 H N 1.891 120.933 119.070 -0.046 0.000 3.058 206 H HA -0.041 4.515 4.556 -0.000 0.000 0.347 206 H C -0.404 174.882 175.328 -0.070 0.000 1.087 206 H CA 0.204 56.221 56.048 -0.052 0.000 1.375 206 H CB 0.202 29.935 29.762 -0.049 0.000 1.312 206 H HN 0.089 nan 8.280 nan 0.000 0.607 207 D N 1.190 121.591 120.400 0.001 0.000 2.478 207 D HA 0.122 4.762 4.640 -0.000 0.000 0.263 207 D C 1.443 177.712 176.300 -0.051 0.000 1.153 207 D CA -0.859 53.095 54.000 -0.077 0.000 1.038 207 D CB 0.938 41.696 40.800 -0.069 0.000 1.120 207 D HN 0.578 nan 8.370 nan 0.000 0.564 208 I N -0.431 120.043 120.570 -0.159 0.000 2.454 208 I HA -0.227 3.943 4.170 -0.000 0.000 0.254 208 I C 0.985 176.940 176.117 -0.270 0.000 1.156 208 I CA 1.315 62.455 61.300 -0.266 0.000 1.433 208 I CB 0.041 37.743 38.000 -0.498 0.000 1.082 208 I HN 0.324 nan 8.210 nan 0.000 0.432 209 D N -0.052 120.246 120.400 -0.170 0.000 2.123 209 D HA -0.138 4.502 4.640 -0.000 0.000 0.200 209 D C 2.014 178.311 176.300 -0.004 0.000 0.976 209 D CA 1.619 55.598 54.000 -0.034 0.000 0.831 209 D CB 0.136 40.946 40.800 0.016 0.000 0.974 209 D HN 0.328 nan 8.370 nan 0.000 0.469 210 T N 0.051 114.601 114.554 -0.007 0.000 2.821 210 T HA -0.141 4.209 4.350 -0.000 0.000 0.267 210 T C 2.124 176.787 174.700 -0.062 0.000 1.046 210 T CA 0.738 62.827 62.100 -0.018 0.000 1.139 210 T CB -0.411 68.468 68.868 0.018 0.000 0.871 210 T HN 0.245 nan 8.240 nan 0.000 0.454 211 C N 1.606 120.894 119.300 -0.021 0.000 2.422 211 C HA -0.043 4.417 4.460 -0.000 0.000 0.279 211 C C 2.767 177.686 174.990 -0.120 0.000 1.305 211 C CA 0.884 59.856 59.018 -0.076 0.000 1.757 211 C CB -1.071 26.690 27.740 0.036 0.000 1.962 211 C HN 0.436 nan 8.230 nan 0.000 0.499 212 Q N 0.753 120.520 119.800 -0.055 0.000 2.046 212 Q HA -0.132 4.208 4.340 -0.000 0.000 0.200 212 Q C 2.494 178.453 176.000 -0.069 0.000 0.975 212 Q CA 1.590 57.392 55.803 -0.003 0.000 0.836 212 Q CB -0.405 28.456 28.738 0.205 0.000 0.896 212 Q HN 0.629 nan 8.270 nan 0.000 0.428 213 R N -0.223 120.245 120.500 -0.053 0.000 2.070 213 R HA -0.066 4.274 4.340 -0.000 0.000 0.233 213 R C 2.474 178.706 176.300 -0.113 0.000 1.137 213 R CA 1.298 57.358 56.100 -0.066 0.000 0.945 213 R CB -1.144 29.121 30.300 -0.059 0.000 0.845 213 R HN 0.186 nan 8.270 nan 0.000 0.430 214 V N 1.058 120.879 119.914 -0.154 0.000 2.343 214 V HA -0.223 3.897 4.120 -0.000 0.000 0.247 214 V C 2.439 178.351 176.094 -0.303 0.000 1.051 214 V CA 1.907 64.099 62.300 -0.180 0.000 1.036 214 V CB -0.505 31.199 31.823 -0.198 0.000 0.654 214 V HN 0.289 nan 8.190 nan 0.000 0.451 215 S N -0.874 114.550 115.700 -0.460 0.000 2.356 215 S HA -0.258 4.212 4.470 -0.000 0.000 0.223 215 S C 2.035 176.112 174.600 -0.872 0.000 1.032 215 S CA 1.840 59.460 58.200 -0.966 0.000 1.005 215 S CB -0.268 62.253 63.200 -1.131 0.000 0.867 215 S HN 0.713 nan 8.310 nan 0.000 0.449 216 E N -0.144 119.821 120.200 -0.392 0.000 2.077 216 E HA -0.242 4.108 4.350 -0.000 0.000 0.193 216 E C 1.988 178.561 176.600 -0.045 0.000 0.989 216 E CA 1.206 57.536 56.400 -0.116 0.000 0.800 216 E CB -0.105 29.581 29.700 -0.023 0.000 0.746 216 E HN 0.585 nan 8.360 nan 0.000 0.452 217 H N -0.446 118.524 119.070 -0.166 0.000 2.357 217 H HA -0.068 4.488 4.556 -0.000 0.000 0.301 217 H C 1.923 177.166 175.328 -0.141 0.000 1.082 217 H CA 1.787 57.764 56.048 -0.119 0.000 1.342 217 H CB -0.093 29.598 29.762 -0.119 0.000 1.389 217 H HN 0.012 nan 8.280 nan 0.000 0.511 218 V N -0.465 119.299 119.914 -0.251 0.000 2.358 218 V HA -0.223 3.897 4.120 -0.000 0.000 0.246 218 V C 2.010 178.018 176.094 -0.144 0.000 1.047 218 V CA 1.526 63.591 62.300 -0.392 0.000 1.035 218 V CB -0.487 30.906 31.823 -0.716 0.000 0.658 218 V HN 0.562 nan 8.190 nan 0.000 0.452 219 W N 1.428 122.635 121.300 -0.156 0.000 2.418 219 W HA -0.068 4.591 4.660 -0.000 0.000 0.292 219 W C 2.696 179.181 176.519 -0.056 0.000 1.213 219 W CA 1.310 58.607 57.345 -0.081 0.000 1.283 219 W CB -0.993 28.444 29.460 -0.039 0.000 1.119 219 W HN 0.362 nan 8.180 nan 0.000 0.542 220 R N 0.617 121.206 120.500 0.149 0.000 2.120 220 R HA -0.157 4.183 4.340 -0.000 0.000 0.234 220 R C 1.721 178.043 176.300 0.037 0.000 1.123 220 R CA 1.777 57.925 56.100 0.080 0.000 0.975 220 R CB -0.776 29.546 30.300 0.037 0.000 0.866 220 R HN 0.004 nan 8.270 nan 0.000 0.446 221 E N 1.313 121.497 120.200 -0.027 0.000 2.152 221 E HA -0.061 4.289 4.350 -0.000 0.000 0.192 221 E C 1.911 178.536 176.600 0.042 0.000 0.983 221 E CA 0.914 57.298 56.400 -0.027 0.000 0.818 221 E CB -0.001 29.638 29.700 -0.102 0.000 0.758 221 E HN 0.195 nan 8.360 nan 0.000 0.467 222 V N -0.260 119.700 119.914 0.077 0.000 2.343 222 V HA -0.223 3.897 4.120 -0.000 0.000 0.247 222 V C 2.314 178.474 176.094 0.111 0.000 1.051 222 V CA 1.533 63.892 62.300 0.098 0.000 1.036 222 V CB -0.314 31.590 31.823 0.136 0.000 0.654 222 V HN 0.186 nan 8.190 nan 0.000 0.451 223 V N 0.235 120.241 119.914 0.154 0.000 2.343 223 V HA -0.239 3.881 4.120 -0.000 0.000 0.247 223 V C 2.681 178.905 176.094 0.218 0.000 1.051 223 V CA 1.906 64.357 62.300 0.252 0.000 1.036 223 V CB -1.098 30.843 31.823 0.198 0.000 0.654 223 V HN 0.561 nan 8.190 nan 0.000 0.451 224 A N 0.137 123.034 122.820 0.129 0.000 1.877 224 A HA -0.141 4.179 4.320 -0.000 0.000 0.216 224 A C 2.433 180.078 177.584 0.101 0.000 1.186 224 A CA 2.176 54.275 52.037 0.102 0.000 0.620 224 A CB -0.819 18.216 19.000 0.059 0.000 0.822 224 A HN 0.570 nan 8.150 nan 0.000 0.443 225 A N -0.424 122.451 122.820 0.091 0.000 1.933 225 A HA -0.013 4.307 4.320 -0.000 0.000 0.218 225 A C 2.170 179.832 177.584 0.130 0.000 1.175 225 A CA 1.447 53.554 52.037 0.116 0.000 0.628 225 A CB -0.582 18.458 19.000 0.067 0.000 0.814 225 A HN 0.473 nan 8.150 nan 0.000 0.444 226 L N -0.665 120.580 121.223 0.037 0.000 2.046 226 L HA -0.233 4.107 4.340 -0.000 0.000 0.208 226 L C 2.903 179.735 176.870 -0.064 0.000 1.077 226 L CA 1.259 56.033 54.840 -0.110 0.000 0.747 226 L CB -0.498 41.390 42.059 -0.285 0.000 0.896 226 L HN 0.410 nan 8.230 nan 0.000 0.432 227 Q N -0.121 119.746 119.800 0.111 0.000 2.124 227 Q HA -0.176 4.164 4.340 -0.000 0.000 0.202 227 Q C 2.326 178.357 176.000 0.051 0.000 0.977 227 Q CA 1.333 57.225 55.803 0.149 0.000 0.850 227 Q CB -0.245 28.624 28.738 0.217 0.000 0.901 227 Q HN 0.504 nan 8.270 nan 0.000 0.429 228 R N -0.185 120.336 120.500 0.034 0.000 2.096 228 R HA -0.084 4.256 4.340 -0.000 0.000 0.235 228 R C 1.781 177.987 176.300 -0.157 0.000 1.127 228 R CA 0.880 56.946 56.100 -0.057 0.000 0.968 228 R CB -0.086 30.165 30.300 -0.080 0.000 0.861 228 R HN 0.438 nan 8.270 nan 0.000 0.440 229 H N -0.822 118.195 119.070 -0.088 0.000 2.539 229 H HA 0.089 4.645 4.556 -0.000 0.000 0.267 229 H C 0.793 176.039 175.328 -0.135 0.000 0.982 229 H CA 0.693 56.671 56.048 -0.118 0.000 1.146 229 H CB 0.593 30.258 29.762 -0.161 0.000 1.382 229 H HN 0.412 nan 8.280 nan 0.000 0.577 230 G N 1.994 110.767 108.800 -0.045 0.000 2.295 230 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.287 230 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.287 230 G C 0.409 175.206 174.900 -0.172 0.000 1.055 230 G CA 0.583 45.634 45.100 -0.081 0.000 0.922 230 G HN 0.349 nan 8.290 nan 0.000 0.503 231 V N 0.205 119.925 119.914 -0.324 0.000 2.901 231 V HA 0.273 4.393 4.120 -0.000 0.000 0.307 231 V C 1.259 177.067 176.094 -0.476 0.000 1.084 231 V CA -0.047 61.971 62.300 -0.469 0.000 1.184 231 V CB 0.653 32.022 31.823 -0.757 0.000 0.941 231 V HN 0.342 nan 8.190 nan 0.000 0.493 232 I N 7.407 127.786 120.570 -0.318 0.000 2.294 232 I HA 0.076 4.246 4.170 -0.000 0.000 0.295 232 I C 0.402 176.418 176.117 -0.167 0.000 1.098 232 I CA 0.215 61.412 61.300 -0.172 0.000 1.277 232 I CB 0.491 38.439 38.000 -0.086 0.000 1.434 232 I HN 0.865 nan 8.210 nan 0.000 0.498 233 W N 3.452 124.735 121.300 -0.029 0.000 2.342 233 W HA -0.193 4.467 4.660 0.000 0.000 0.297 233 W C 1.972 178.477 176.519 -0.024 0.000 1.213 233 W CA 0.622 57.950 57.345 -0.027 0.000 1.251 233 W CB -0.112 29.337 29.460 -0.018 0.000 1.136 233 W HN 0.468 nan 8.180 nan 0.000 0.526 234 E N -0.934 119.381 120.200 0.191 0.000 2.409 234 E HA -0.032 4.318 4.350 -0.000 0.000 0.198 234 E C 1.781 178.413 176.600 0.054 0.000 1.024 234 E CA 1.099 57.563 56.400 0.107 0.000 0.861 234 E CB -0.458 29.286 29.700 0.074 0.000 0.788 234 E HN 0.196 nan 8.360 nan 0.000 0.521 235 G N -0.061 108.754 108.800 0.026 0.000 4.144 235 G HA2 0.313 4.273 3.960 -0.000 0.000 0.297 235 G HA3 0.313 4.273 3.960 -0.000 0.000 0.297 235 G C -0.218 174.663 174.900 -0.033 0.000 1.090 235 G CA 0.006 45.102 45.100 -0.006 0.000 0.870 235 G HN 0.283 nan 8.290 nan 0.000 0.532 236 C N -1.201 118.088 119.300 -0.019 0.000 3.291 236 C HA 0.913 5.373 4.460 -0.000 0.000 0.316 236 C C -0.864 174.120 174.990 -0.010 0.000 1.391 236 C CA -1.247 57.747 59.018 -0.039 0.000 1.394 236 C CB 1.068 28.747 27.740 -0.103 0.000 1.744 236 C HN 0.141 nan 8.230 nan 0.000 0.461 237 L N 0.624 121.833 121.223 -0.023 0.000 2.359 237 L HA 0.779 5.119 4.340 -0.000 0.000 0.256 237 L C -1.125 175.711 176.870 -0.058 0.000 1.026 237 L CA -0.680 54.133 54.840 -0.046 0.000 0.828 237 L CB 1.885 43.895 42.059 -0.081 0.000 1.406 237 L HN 0.766 nan 8.230 nan 0.000 0.413 238 L N 1.734 122.879 121.223 -0.131 0.000 2.346 238 L HA 0.519 4.859 4.340 -0.000 0.000 0.274 238 L C -0.690 176.052 176.870 -0.215 0.000 1.007 238 L CA -0.124 54.604 54.840 -0.186 0.000 0.818 238 L CB 1.522 43.390 42.059 -0.318 0.000 1.284 238 L HN 0.548 nan 8.230 nan 0.000 0.424 239 K N 6.612 126.929 120.400 -0.138 0.000 2.592 239 K HA 0.527 4.847 4.320 -0.000 0.000 0.212 239 K C -2.869 173.716 176.600 -0.025 0.000 1.013 239 K CA -1.470 54.770 56.287 -0.079 0.000 1.034 239 K CB 1.198 33.716 32.500 0.029 0.000 1.292 239 K HN 0.404 nan 8.250 nan 0.000 0.521 240 P HA 0.186 nan 4.420 nan 0.000 0.287 240 P C -1.155 176.366 177.300 0.368 0.000 1.292 240 P CA -0.717 62.425 63.100 0.070 0.000 0.879 240 P CB 1.093 32.556 31.700 -0.393 0.000 1.214 241 N N 1.219 120.238 118.700 0.530 0.000 2.503 241 N HA 0.157 4.897 4.740 -0.000 0.000 0.267 241 N C -0.008 175.842 175.510 0.567 0.000 1.214 241 N CA -0.256 53.083 53.050 0.481 0.000 0.959 241 N CB 0.517 39.236 38.487 0.386 0.000 1.142 241 N HN 0.398 nan 8.380 nan 0.000 0.455 242 M N 0.719 120.550 119.600 0.385 0.000 2.247 242 M HA 0.158 4.638 4.480 -0.000 0.000 0.326 242 M C -0.267 176.153 176.300 0.202 0.000 1.134 242 M CA -0.811 54.632 55.300 0.238 0.000 1.136 242 M CB 1.425 34.030 32.600 0.008 0.000 1.454 242 M HN 0.261 nan 8.290 nan 0.000 0.467 243 V N 3.589 123.592 119.914 0.148 0.000 2.389 243 V HA 0.387 4.507 4.120 -0.000 0.000 0.264 243 V C -0.073 176.002 176.094 -0.032 0.000 1.049 243 V CA -0.332 62.008 62.300 0.067 0.000 0.932 243 V CB 0.337 32.217 31.823 0.095 0.000 1.011 243 V HN 0.697 nan 8.190 nan 0.000 0.475 244 V N 3.806 123.700 119.914 -0.035 0.000 3.202 244 V HA 0.765 4.885 4.120 -0.000 0.000 0.306 244 V C -3.035 173.011 176.094 -0.080 0.000 1.283 244 V CA -2.781 59.464 62.300 -0.092 0.000 1.065 244 V CB 2.245 34.050 31.823 -0.031 0.000 1.079 244 V HN 0.536 nan 8.190 nan 0.000 0.448 245 P HA 0.354 nan 4.420 nan 0.000 0.272 245 P C 0.233 177.365 177.300 -0.280 0.000 1.223 245 P CA 0.563 63.552 63.100 -0.185 0.000 0.784 245 P CB 0.438 32.037 31.700 -0.168 0.000 0.923 246 G N 1.077 109.515 108.800 -0.603 0.000 2.491 246 G HA2 0.213 4.172 3.960 -0.000 0.000 0.238 246 G HA3 0.213 4.172 3.960 -0.000 0.000 0.238 246 G C 1.235 175.874 174.900 -0.435 0.000 1.277 246 G CA 0.169 44.790 45.100 -0.797 0.000 0.851 246 G HN 0.534 nan 8.290 nan 0.000 0.573 247 A N 1.382 123.935 122.820 -0.445 0.000 2.032 247 A HA -0.063 4.257 4.320 -0.000 0.000 0.221 247 A C 1.818 179.191 177.584 -0.352 0.000 1.165 247 A CA 1.970 53.686 52.037 -0.534 0.000 0.645 247 A CB -0.113 18.121 19.000 -1.277 0.000 0.807 247 A HN 0.622 nan 8.150 nan 0.000 0.453 248 E N -0.556 119.477 120.200 -0.278 0.000 2.501 248 E HA 0.078 4.428 4.350 -0.000 0.000 0.200 248 E C 1.572 178.087 176.600 -0.143 0.000 1.016 248 E CA 0.500 56.807 56.400 -0.155 0.000 0.921 248 E CB 0.284 29.933 29.700 -0.084 0.000 1.034 248 E HN 0.672 nan 8.360 nan 0.000 0.468 249 S N -0.411 115.170 115.700 -0.198 0.000 2.447 249 S HA 0.010 4.480 4.470 -0.000 0.000 0.233 249 S C 1.973 176.506 174.600 -0.111 0.000 1.006 249 S CA 0.583 58.682 58.200 -0.168 0.000 0.957 249 S CB -0.259 62.808 63.200 -0.221 0.000 0.773 249 S HN 0.382 nan 8.310 nan 0.000 0.507 250 G N 0.830 109.568 108.800 -0.103 0.000 2.179 250 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.260 250 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.260 250 G C -0.032 174.830 174.900 -0.063 0.000 0.977 250 G CA 0.487 45.545 45.100 -0.069 0.000 0.641 250 G HN 0.657 nan 8.290 nan 0.000 0.533 251 K N -0.243 120.109 120.400 -0.080 0.000 2.238 251 K HA 0.764 5.084 4.320 -0.000 0.000 0.239 251 K C -0.754 175.808 176.600 -0.063 0.000 0.987 251 K CA -0.593 55.654 56.287 -0.067 0.000 0.857 251 K CB 1.892 34.347 32.500 -0.076 0.000 1.154 251 K HN 0.046 nan 8.250 nan 0.000 0.439 252 T N 0.615 115.146 114.554 -0.039 0.000 2.971 252 T HA 0.475 4.825 4.350 -0.000 0.000 0.304 252 T C -1.116 173.581 174.700 -0.005 0.000 1.038 252 T CA -0.689 61.405 62.100 -0.010 0.000 1.007 252 T CB 1.684 70.562 68.868 0.016 0.000 1.055 252 T HN 0.687 nan 8.240 nan 0.000 0.451 253 A N 2.126 124.941 122.820 -0.008 0.000 2.279 253 A HA 0.898 5.218 4.320 -0.000 0.000 0.303 253 A C 0.381 177.970 177.584 0.009 0.000 1.108 253 A CA -0.628 51.377 52.037 -0.053 0.000 0.830 253 A CB 0.382 19.280 19.000 -0.170 0.000 1.106 253 A HN 1.054 nan 8.150 nan 0.000 0.493 254 A N 1.645 124.460 122.820 -0.007 0.000 2.302 254 A HA 0.637 4.957 4.320 -0.000 0.000 0.285 254 A C -1.658 175.929 177.584 0.005 0.000 1.105 254 A CA -1.538 50.529 52.037 0.049 0.000 0.816 254 A CB -0.017 19.006 19.000 0.039 0.000 1.067 254 A HN 0.539 nan 8.150 nan 0.000 0.489 255 P HA -0.215 nan 4.420 nan 0.000 0.216 255 P C 1.107 178.411 177.300 0.008 0.000 1.157 255 P CA 1.556 64.718 63.100 0.104 0.000 0.880 255 P CB 0.194 32.014 31.700 0.201 0.000 0.791 256 E N -0.400 119.824 120.200 0.040 0.000 2.085 256 E HA -0.253 4.097 4.350 -0.000 0.000 0.194 256 E C 2.106 178.742 176.600 0.061 0.000 0.994 256 E CA 1.246 57.673 56.400 0.045 0.000 0.801 256 E CB -0.758 28.966 29.700 0.039 0.000 0.743 256 E HN 0.456 nan 8.360 nan 0.000 0.453 257 Q N 0.676 120.504 119.800 0.047 0.000 2.016 257 Q HA -0.117 4.223 4.340 -0.000 0.000 0.200 257 Q C 2.349 178.444 176.000 0.158 0.000 0.978 257 Q CA 1.396 57.279 55.803 0.133 0.000 0.833 257 Q CB 0.102 28.884 28.738 0.073 0.000 0.895 257 Q HN 0.083 nan 8.270 nan 0.000 0.427 258 V N 1.262 121.116 119.914 -0.100 0.000 2.324 258 V HA -0.336 3.784 4.120 -0.000 0.000 0.250 258 V C 2.396 178.452 176.094 -0.063 0.000 1.060 258 V CA 1.931 64.097 62.300 -0.224 0.000 1.042 258 V CB -1.157 30.196 31.823 -0.783 0.000 0.650 258 V HN 0.542 nan 8.190 nan 0.000 0.450 259 A N -0.533 122.263 122.820 -0.039 0.000 1.865 259 A HA -0.331 3.989 4.320 -0.000 0.000 0.217 259 A C 2.088 179.723 177.584 0.085 0.000 1.191 259 A CA 2.496 54.546 52.037 0.021 0.000 0.623 259 A CB -0.958 18.067 19.000 0.043 0.000 0.826 259 A HN 0.753 nan 8.150 nan 0.000 0.444 260 H N -1.739 117.350 119.070 0.031 0.000 2.251 260 H HA -0.242 4.314 4.556 -0.000 0.000 0.294 260 H C 1.855 177.163 175.328 -0.032 0.000 1.078 260 H CA 2.633 58.671 56.048 -0.016 0.000 1.246 260 H CB -0.571 29.150 29.762 -0.068 0.000 1.358 260 H HN 0.532 nan 8.280 nan 0.000 0.488 261 Y N 0.142 120.430 120.300 -0.019 0.000 2.097 261 Y HA -0.260 4.290 4.550 -0.000 0.000 0.282 261 Y C 3.039 178.926 175.900 -0.022 0.000 1.152 261 Y CA 1.986 60.053 58.100 -0.055 0.000 1.136 261 Y CB -0.843 37.621 38.460 0.007 0.000 0.975 261 Y HN 0.284 nan 8.280 nan 0.000 0.498 262 T N -0.547 114.115 114.554 0.181 0.000 2.622 262 T HA -0.191 4.159 4.350 -0.000 0.000 0.266 262 T C 2.087 176.926 174.700 0.231 0.000 1.047 262 T CA 1.902 64.135 62.100 0.222 0.000 1.159 262 T CB -0.834 68.113 68.868 0.132 0.000 0.863 262 T HN 0.102 nan 8.240 nan 0.000 0.422 263 V N 1.701 121.701 119.914 0.144 0.000 2.490 263 V HA -0.153 3.967 4.120 -0.000 0.000 0.250 263 V C 2.391 178.531 176.094 0.078 0.000 1.061 263 V CA 1.686 64.073 62.300 0.146 0.000 1.064 263 V CB -0.681 31.209 31.823 0.110 0.000 0.670 263 V HN 0.488 nan 8.190 nan 0.000 0.461 264 M N -0.006 119.561 119.600 -0.055 0.000 2.132 264 M HA -0.168 4.312 4.480 -0.000 0.000 0.263 264 M C 2.132 178.441 176.300 0.015 0.000 1.065 264 M CA 2.152 57.378 55.300 -0.123 0.000 1.122 264 M CB -0.278 32.087 32.600 -0.393 0.000 1.365 264 M HN 0.373 nan 8.290 nan 0.000 0.411 265 T N 1.441 116.055 114.554 0.101 0.000 2.867 265 T HA -0.045 4.305 4.350 -0.000 0.000 0.268 265 T C 1.760 176.666 174.700 0.344 0.000 1.057 265 T CA 1.105 63.331 62.100 0.209 0.000 1.136 265 T CB -0.254 68.751 68.868 0.229 0.000 0.874 265 T HN 0.368 nan 8.240 nan 0.000 0.466 266 L N 0.739 122.149 121.223 0.313 0.000 2.023 266 L HA -0.005 4.335 4.340 -0.000 0.000 0.205 266 L C 3.096 180.061 176.870 0.158 0.000 1.073 266 L CA 1.187 56.124 54.840 0.162 0.000 0.745 266 L CB -0.694 41.374 42.059 0.016 0.000 0.900 266 L HN 0.230 nan 8.230 nan 0.000 0.435 267 A N 0.054 122.993 122.820 0.197 0.000 1.978 267 A HA -0.216 4.104 4.320 -0.000 0.000 0.220 267 A C 2.308 179.950 177.584 0.097 0.000 1.170 267 A CA 1.552 53.689 52.037 0.167 0.000 0.636 267 A CB -0.503 18.558 19.000 0.102 0.000 0.810 267 A HN 0.352 nan 8.150 nan 0.000 0.448 268 R N -1.069 119.485 120.500 0.090 0.000 2.276 268 R HA -0.024 4.316 4.340 -0.000 0.000 0.203 268 R C 1.873 178.217 176.300 0.074 0.000 1.017 268 R CA 1.486 57.625 56.100 0.065 0.000 1.010 268 R CB -0.075 30.259 30.300 0.056 0.000 0.900 268 R HN 0.783 nan 8.270 nan 0.000 0.469 269 T N -3.414 111.204 114.554 0.106 0.000 3.019 269 T HA 0.242 4.592 4.350 -0.000 0.000 0.247 269 T C 0.800 175.525 174.700 0.042 0.000 0.992 269 T CA -0.315 61.846 62.100 0.101 0.000 1.036 269 T CB 0.374 69.366 68.868 0.206 0.000 1.063 269 T HN -0.186 nan 8.240 nan 0.000 0.476 270 M N 2.899 122.508 119.600 0.015 0.000 2.211 270 M HA 0.462 4.942 4.480 -0.000 0.000 0.356 270 M C -2.705 173.546 176.300 -0.081 0.000 1.216 270 M CA -2.793 52.468 55.300 -0.065 0.000 1.134 270 M CB 0.225 32.735 32.600 -0.150 0.000 1.564 270 M HN -0.019 nan 8.290 nan 0.000 0.463 271 P HA 0.162 nan 4.420 nan 0.000 0.271 271 P C 0.217 177.403 177.300 -0.190 0.000 1.216 271 P CA -0.046 62.822 63.100 -0.387 0.000 0.771 271 P CB 0.504 31.635 31.700 -0.947 0.000 0.864 272 A N 2.983 125.719 122.820 -0.139 0.000 2.186 272 A HA -0.204 4.116 4.320 -0.000 0.000 0.219 272 A C 1.828 179.362 177.584 -0.083 0.000 1.159 272 A CA 1.415 53.389 52.037 -0.104 0.000 0.680 272 A CB -1.035 17.885 19.000 -0.133 0.000 0.787 272 A HN 0.537 nan 8.150 nan 0.000 0.467 273 M N -0.976 118.547 119.600 -0.128 0.000 2.349 273 M HA 0.198 4.678 4.480 -0.000 0.000 0.266 273 M C 0.666 176.997 176.300 0.052 0.000 1.076 273 M CA 0.191 55.455 55.300 -0.060 0.000 1.126 273 M CB -0.639 31.901 32.600 -0.099 0.000 1.392 273 M HN 0.255 nan 8.290 nan 0.000 0.440 274 L N 2.654 123.918 121.223 0.068 0.000 2.700 274 L HA 0.036 4.376 4.340 -0.000 0.000 0.276 274 L C -1.872 175.117 176.870 0.199 0.000 1.200 274 L CA -0.213 54.734 54.840 0.177 0.000 0.951 274 L CB -0.034 42.083 42.059 0.096 0.000 1.226 274 L HN 0.141 nan 8.230 nan 0.000 0.489 275 P HA 0.009 nan 4.420 nan 0.000 0.215 275 P C 0.062 177.452 177.300 0.150 0.000 1.157 275 P CA 1.324 64.490 63.100 0.110 0.000 0.874 275 P CB 0.134 31.865 31.700 0.052 0.000 0.790 276 G N -2.816 106.041 108.800 0.094 0.000 2.632 276 G HA2 0.461 4.421 3.960 -0.000 0.000 0.292 276 G HA3 0.461 4.421 3.960 -0.000 0.000 0.292 276 G C -2.079 172.745 174.900 -0.128 0.000 1.465 276 G CA -0.309 44.844 45.100 0.087 0.000 0.824 276 G HN -0.163 nan 8.290 nan 0.000 0.509 277 V N 2.426 122.186 119.914 -0.257 0.000 2.376 277 V HA 0.461 4.581 4.120 -0.000 0.000 0.287 277 V C -0.395 175.364 176.094 -0.557 0.000 1.015 277 V CA -0.677 61.303 62.300 -0.533 0.000 0.834 277 V CB 1.438 32.772 31.823 -0.815 0.000 1.001 277 V HN 0.691 nan 8.190 nan 0.000 0.428 278 M N 5.759 125.113 119.600 -0.409 0.000 2.208 278 M HA 0.471 4.951 4.480 -0.000 0.000 0.352 278 M C -0.498 175.701 176.300 -0.169 0.000 1.137 278 M CA -0.448 54.691 55.300 -0.269 0.000 1.091 278 M CB 0.078 32.572 32.600 -0.178 0.000 1.309 278 M HN 0.311 nan 8.290 nan 0.000 0.408 279 F N 3.236 123.212 119.950 0.044 0.000 2.589 279 F HA 0.132 4.659 4.527 -0.000 0.000 0.352 279 F C 0.682 176.683 175.800 0.335 0.000 1.168 279 F CA -0.260 57.851 58.000 0.185 0.000 1.353 279 F CB 0.164 39.323 39.000 0.266 0.000 1.116 279 F HN 0.465 nan 8.300 nan 0.000 0.608 280 L N -0.307 121.250 121.223 0.558 0.000 2.331 280 L HA 0.573 4.913 4.340 -0.000 0.000 0.275 280 L C 0.758 177.844 176.870 0.361 0.000 1.022 280 L CA -0.395 54.719 54.840 0.456 0.000 0.812 280 L CB 1.392 43.635 42.059 0.306 0.000 1.257 280 L HN 0.579 nan 8.230 nan 0.000 0.435 281 S N 0.772 116.573 115.700 0.169 0.000 2.436 281 S HA 0.071 4.541 4.470 -0.000 0.000 0.228 281 S C 1.555 176.158 174.600 0.006 0.000 1.014 281 S CA 0.270 58.377 58.200 -0.156 0.000 0.950 281 S CB -1.137 61.832 63.200 -0.385 0.000 0.784 281 S HN 1.627 nan 8.310 nan 0.000 0.504 282 G N 1.294 110.153 108.800 0.098 0.000 2.468 282 G HA2 0.015 3.975 3.960 -0.000 0.000 0.311 282 G HA3 0.015 3.975 3.960 -0.000 0.000 0.311 282 G C 0.999 175.983 174.900 0.140 0.000 0.942 282 G CA 0.659 45.838 45.100 0.130 0.000 0.893 282 G HN 1.831 nan 8.290 nan 0.000 0.513 283 G N -2.192 106.670 108.800 0.102 0.000 2.336 283 G HA2 -0.154 3.806 3.960 -0.000 0.000 0.194 283 G HA3 -0.154 3.806 3.960 -0.000 0.000 0.194 283 G C 0.489 175.436 174.900 0.077 0.000 0.999 283 G CA -0.016 45.178 45.100 0.157 0.000 0.669 283 G HN 0.913 nan 8.290 nan 0.000 0.482 284 L N 2.344 123.568 121.223 0.000 0.000 2.464 284 L HA 0.499 4.839 4.340 -0.000 0.000 0.264 284 L C 1.671 178.473 176.870 -0.112 0.000 1.199 284 L CA 0.136 54.933 54.840 -0.071 0.000 0.818 284 L CB 0.837 42.817 42.059 -0.132 0.000 1.102 284 L HN 0.478 nan 8.230 nan 0.000 0.473 285 S N 0.021 115.638 115.700 -0.137 0.000 2.608 285 S HA 0.088 4.558 4.470 -0.000 0.000 0.261 285 S C 0.774 175.265 174.600 -0.181 0.000 1.314 285 S CA -0.628 57.499 58.200 -0.122 0.000 0.992 285 S CB 0.945 64.082 63.200 -0.105 0.000 0.935 285 S HN 0.658 nan 8.310 nan 0.000 0.564 286 E N 0.137 120.257 120.200 -0.133 0.000 2.077 286 E HA -0.121 4.229 4.350 -0.000 0.000 0.193 286 E C 1.944 178.428 176.600 -0.193 0.000 0.989 286 E CA 1.325 57.635 56.400 -0.151 0.000 0.800 286 E CB -0.433 29.227 29.700 -0.066 0.000 0.746 286 E HN 0.511 nan 8.360 nan 0.000 0.452 287 V N 1.376 121.198 119.914 -0.152 0.000 2.379 287 V HA -0.254 3.866 4.120 -0.000 0.000 0.245 287 V C 2.310 178.233 176.094 -0.284 0.000 1.044 287 V CA 1.661 63.872 62.300 -0.149 0.000 1.036 287 V CB -0.548 31.241 31.823 -0.057 0.000 0.664 287 V HN 0.232 nan 8.190 nan 0.000 0.453 288 Q N 0.026 119.606 119.800 -0.368 0.000 2.045 288 Q HA -0.252 4.088 4.340 -0.000 0.000 0.206 288 Q C 2.471 178.009 176.000 -0.770 0.000 0.991 288 Q CA 2.017 57.396 55.803 -0.706 0.000 0.851 288 Q CB -0.491 27.827 28.738 -0.700 0.000 0.911 288 Q HN 0.663 nan 8.270 nan 0.000 0.418 289 A N 0.428 122.937 122.820 -0.519 0.000 1.948 289 A HA -0.226 4.094 4.320 -0.000 0.000 0.220 289 A C 2.247 179.674 177.584 -0.261 0.000 1.177 289 A CA 2.046 53.829 52.037 -0.423 0.000 0.636 289 A CB -0.493 18.090 19.000 -0.696 0.000 0.815 289 A HN 0.291 nan 8.150 nan 0.000 0.449 290 S N -0.726 114.752 115.700 -0.369 0.000 2.395 290 S HA -0.070 4.400 4.470 -0.000 0.000 0.225 290 S C 1.810 176.036 174.600 -0.624 0.000 1.027 290 S CA 1.073 58.953 58.200 -0.533 0.000 0.965 290 S CB -0.194 62.532 63.200 -0.790 0.000 0.812 290 S HN 0.706 nan 8.310 nan 0.000 0.482 291 E N 0.469 120.392 120.200 -0.462 0.000 2.017 291 E HA -0.144 4.206 4.350 -0.000 0.000 0.193 291 E C 1.799 178.430 176.600 0.052 0.000 0.997 291 E CA 1.264 57.566 56.400 -0.163 0.000 0.804 291 E CB -0.260 29.396 29.700 -0.073 0.000 0.757 291 E HN 0.453 nan 8.360 nan 0.000 0.448 292 Y N 0.494 120.723 120.300 -0.117 0.000 2.165 292 Y HA -0.194 4.356 4.550 -0.000 0.000 0.286 292 Y C 2.328 178.154 175.900 -0.123 0.000 1.155 292 Y CA 0.588 58.625 58.100 -0.106 0.000 1.164 292 Y CB -1.020 37.363 38.460 -0.129 0.000 0.978 292 Y HN 0.113 nan 8.280 nan 0.000 0.513 293 L N 0.889 122.139 121.223 0.044 0.000 2.083 293 L HA -0.205 4.135 4.340 -0.000 0.000 0.209 293 L C 1.974 178.855 176.870 0.019 0.000 1.083 293 L CA 2.001 56.848 54.840 0.011 0.000 0.752 293 L CB -1.127 40.972 42.059 0.067 0.000 0.899 293 L HN 0.184 nan 8.230 nan 0.000 0.433 294 N N -0.279 118.419 118.700 -0.003 0.000 2.084 294 N HA -0.155 4.585 4.740 -0.000 0.000 0.190 294 N C 1.838 177.395 175.510 0.078 0.000 1.030 294 N CA 1.661 54.743 53.050 0.053 0.000 0.849 294 N CB -0.263 38.289 38.487 0.109 0.000 1.012 294 N HN 0.454 nan 8.380 nan 0.000 0.423 295 A N 0.541 123.411 122.820 0.084 0.000 1.902 295 A HA -0.083 4.237 4.320 -0.000 0.000 0.217 295 A C 2.334 179.954 177.584 0.060 0.000 1.181 295 A CA 1.163 53.247 52.037 0.078 0.000 0.623 295 A CB -0.830 18.218 19.000 0.080 0.000 0.818 295 A HN 0.419 nan 8.150 nan 0.000 0.443 296 I N 0.122 120.717 120.570 0.041 0.000 2.163 296 I HA -0.265 3.905 4.170 -0.000 0.000 0.243 296 I C 1.569 177.732 176.117 0.077 0.000 1.085 296 I CA 1.251 62.581 61.300 0.050 0.000 1.347 296 I CB -0.378 37.633 38.000 0.018 0.000 1.044 296 I HN 0.330 nan 8.210 nan 0.000 0.408 297 N N 1.151 119.893 118.700 0.070 0.000 2.575 297 N HA -0.059 4.681 4.740 -0.000 0.000 0.192 297 N C 0.558 176.104 175.510 0.061 0.000 1.200 297 N CA 0.590 53.678 53.050 0.064 0.000 0.897 297 N CB -0.133 38.385 38.487 0.052 0.000 0.990 297 N HN 0.452 nan 8.380 nan 0.000 0.449 298 N N -0.552 118.186 118.700 0.063 0.000 2.197 298 N HA -0.013 4.727 4.740 -0.000 0.000 0.228 298 N C -0.296 175.247 175.510 0.056 0.000 1.212 298 N CA -0.001 53.084 53.050 0.058 0.000 0.883 298 N CB 0.883 39.407 38.487 0.063 0.000 1.107 298 N HN -0.059 nan 8.380 nan 0.000 0.519 299 S N 2.351 118.087 115.700 0.060 0.000 2.549 299 S HA 0.203 4.673 4.470 -0.000 0.000 0.279 299 S C -1.337 173.292 174.600 0.049 0.000 1.321 299 S CA -0.948 57.289 58.200 0.062 0.000 1.054 299 S CB 1.038 64.280 63.200 0.070 0.000 0.899 299 S HN 0.113 nan 8.310 nan 0.000 0.497 300 P HA 0.153 nan 4.420 nan 0.000 0.249 300 P C 0.007 177.324 177.300 0.029 0.000 1.229 300 P CA 0.132 63.253 63.100 0.035 0.000 0.788 300 P CB 0.116 31.837 31.700 0.035 0.000 1.072 301 L N 0.771 122.014 121.223 0.034 0.000 2.456 301 L HA 0.339 4.678 4.340 -0.000 0.000 0.257 301 L C -1.959 174.913 176.870 0.004 0.000 1.162 301 L CA -2.391 52.460 54.840 0.018 0.000 0.808 301 L CB -0.321 41.743 42.059 0.009 0.000 1.136 301 L HN -0.255 nan 8.230 nan 0.000 0.466 302 P HA 0.082 nan 4.420 nan 0.000 0.264 302 P C -1.194 176.068 177.300 -0.063 0.000 1.193 302 P CA 0.082 63.154 63.100 -0.047 0.000 0.763 302 P CB 0.296 31.969 31.700 -0.044 0.000 0.810 303 R N 3.275 123.675 120.500 -0.166 0.000 3.124 303 R HA 0.170 4.510 4.340 -0.000 0.000 0.212 303 R C -2.535 173.476 176.300 -0.482 0.000 1.677 303 R CA -1.040 54.881 56.100 -0.299 0.000 1.186 303 R CB -0.096 30.216 30.300 0.020 0.000 1.571 303 R HN 0.207 nan 8.270 nan 0.000 0.583 304 P HA -0.086 nan 4.420 nan 0.000 0.225 304 P C -0.294 176.781 177.300 -0.375 0.000 1.156 304 P CA 0.854 63.667 63.100 -0.479 0.000 0.787 304 P CB 0.058 31.512 31.700 -0.410 0.000 0.802 305 Y N -0.888 119.416 120.300 0.007 0.000 2.307 305 Y HA 0.444 4.994 4.550 -0.000 0.000 0.324 305 Y C 0.497 176.444 175.900 0.079 0.000 1.238 305 Y CA -2.914 55.204 58.100 0.030 0.000 1.280 305 Y CB -0.669 37.783 38.460 -0.014 0.000 1.248 305 Y HN -0.258 nan 8.280 nan 0.000 0.508 306 F N 3.118 123.145 119.950 0.129 0.000 2.571 306 F HA 0.306 4.833 4.527 -0.000 0.000 0.384 306 F C -0.808 175.032 175.800 0.066 0.000 1.058 306 F CA -0.525 57.512 58.000 0.061 0.000 1.200 306 F CB 0.043 39.042 39.000 -0.001 0.000 1.077 306 F HN 0.448 nan 8.300 nan 0.000 0.558 307 L N 7.073 128.100 121.223 -0.327 0.000 2.294 307 L HA 0.389 4.729 4.340 -0.000 0.000 0.283 307 L C 0.052 176.654 176.870 -0.447 0.000 1.015 307 L CA -0.120 54.582 54.840 -0.229 0.000 0.831 307 L CB 1.104 43.216 42.059 0.088 0.000 1.217 307 L HN 0.784 nan 8.230 nan 0.000 0.420 308 S N 2.491 117.956 115.700 -0.392 0.000 3.642 308 S HA 0.717 5.187 4.470 -0.000 0.000 0.312 308 S C -1.265 173.335 174.600 -0.001 0.000 1.117 308 S CA -0.417 57.611 58.200 -0.286 0.000 1.104 308 S CB 1.089 63.940 63.200 -0.582 0.000 1.397 308 S HN 0.313 nan 8.310 nan 0.000 0.756 309 F N 0.186 119.998 119.950 -0.230 0.000 2.620 309 F HA 0.881 5.407 4.527 -0.000 0.000 0.320 309 F C -0.191 175.418 175.800 -0.318 0.000 1.069 309 F CA -0.825 56.901 58.000 -0.456 0.000 0.953 309 F CB 1.752 40.000 39.000 -1.252 0.000 1.322 309 F HN 0.356 nan 8.300 nan 0.000 0.479 310 S N 1.363 117.004 115.700 -0.098 0.000 2.605 310 S HA 0.393 4.863 4.470 -0.000 0.000 0.142 310 S C -1.833 172.965 174.600 0.330 0.000 1.452 310 S CA -0.428 57.812 58.200 0.067 0.000 1.240 310 S CB -0.691 62.541 63.200 0.053 0.000 1.538 310 S HN 0.513 nan 8.310 nan 0.000 0.394 311 Y N 0.946 121.468 120.300 0.370 0.000 2.320 311 Y HA 0.757 5.307 4.550 -0.000 0.000 0.324 311 Y C 1.050 177.069 175.900 0.199 0.000 1.190 311 Y CA -0.636 57.615 58.100 0.252 0.000 1.215 311 Y CB 1.064 39.643 38.460 0.199 0.000 1.221 311 Y HN 0.457 nan 8.280 nan 0.000 0.486 312 A N 2.659 125.666 122.820 0.310 0.000 2.083 312 A HA 0.184 4.504 4.320 -0.000 0.000 0.209 312 A C 2.051 179.732 177.584 0.162 0.000 1.969 312 A CA 0.040 52.194 52.037 0.196 0.000 0.933 312 A CB -0.185 18.903 19.000 0.146 0.000 1.304 312 A HN 0.717 nan 8.150 nan 0.000 0.621 313 R N 0.219 120.791 120.500 0.119 0.000 2.082 313 R HA -0.075 4.265 4.340 -0.000 0.000 0.234 313 R C 2.142 178.477 176.300 0.059 0.000 1.136 313 R CA 1.467 57.617 56.100 0.082 0.000 0.935 313 R CB -0.542 29.787 30.300 0.048 0.000 0.842 313 R HN 0.486 nan 8.270 nan 0.000 0.430 314 A N 0.324 123.137 122.820 -0.011 0.000 2.272 314 A HA -0.096 4.224 4.320 -0.000 0.000 0.213 314 A C 1.662 179.263 177.584 0.028 0.000 1.183 314 A CA 1.121 53.101 52.037 -0.095 0.000 0.719 314 A CB -0.264 18.483 19.000 -0.423 0.000 0.771 314 A HN 0.275 nan 8.150 nan 0.000 0.484 315 L N -2.831 118.479 121.223 0.145 0.000 3.039 315 L HA 0.109 4.449 4.340 -0.000 0.000 0.269 315 L C 1.992 179.021 176.870 0.264 0.000 1.169 315 L CA 0.273 55.247 54.840 0.223 0.000 0.986 315 L CB 0.260 42.521 42.059 0.336 0.000 1.377 315 L HN 0.406 nan 8.230 nan 0.000 0.575 316 Q N -1.180 118.730 119.800 0.184 0.000 2.477 316 Q HA 0.016 4.356 4.340 -0.000 0.000 0.252 316 Q C 2.191 178.291 176.000 0.166 0.000 0.869 316 Q CA 0.870 56.773 55.803 0.167 0.000 0.969 316 Q CB 0.447 29.274 28.738 0.148 0.000 1.144 316 Q HN 0.394 nan 8.270 nan 0.000 0.577 317 S N 1.159 116.940 115.700 0.134 0.000 2.378 317 S HA -0.272 4.198 4.470 -0.000 0.000 0.229 317 S C 2.083 176.755 174.600 0.120 0.000 1.052 317 S CA 1.950 60.218 58.200 0.114 0.000 1.084 317 S CB -0.643 62.600 63.200 0.072 0.000 0.950 317 S HN 0.175 nan 8.310 nan 0.000 0.440 318 S N 2.288 118.059 115.700 0.117 0.000 2.345 318 S HA 0.162 4.632 4.470 -0.000 0.000 0.220 318 S C 2.403 177.094 174.600 0.151 0.000 1.031 318 S CA 1.011 59.282 58.200 0.119 0.000 0.996 318 S CB -0.969 62.301 63.200 0.116 0.000 0.882 318 S HN 0.829 nan 8.310 nan 0.000 0.445 319 A N 0.838 123.768 122.820 0.183 0.000 2.024 319 A HA -0.056 4.264 4.320 -0.000 0.000 0.220 319 A C 2.033 179.751 177.584 0.222 0.000 1.164 319 A CA 1.101 53.260 52.037 0.202 0.000 0.643 319 A CB -0.516 18.624 19.000 0.233 0.000 0.806 319 A HN 0.396 nan 8.150 nan 0.000 0.451 320 L N -0.403 120.960 121.223 0.233 0.000 2.072 320 L HA -0.031 4.309 4.340 -0.000 0.000 0.205 320 L C 2.287 179.321 176.870 0.273 0.000 1.079 320 L CA 2.305 57.341 54.840 0.327 0.000 0.752 320 L CB -0.572 41.657 42.059 0.284 0.000 0.906 320 L HN 0.450 nan 8.230 nan 0.000 0.436 321 K N -0.878 119.623 120.400 0.168 0.000 2.002 321 K HA -0.165 4.155 4.320 -0.000 0.000 0.209 321 K C 2.042 178.701 176.600 0.099 0.000 1.048 321 K CA 1.373 57.719 56.287 0.098 0.000 0.930 321 K CB -0.252 32.290 32.500 0.070 0.000 0.714 321 K HN 0.346 nan 8.250 nan 0.000 0.438 322 A N 0.851 123.750 122.820 0.131 0.000 1.903 322 A HA -0.236 4.084 4.320 -0.000 0.000 0.219 322 A C 1.928 179.613 177.584 0.169 0.000 1.191 322 A CA 1.854 53.967 52.037 0.127 0.000 0.638 322 A CB -1.228 17.855 19.000 0.139 0.000 0.823 322 A HN 0.755 nan 8.150 nan 0.000 0.451 323 W N -0.001 121.306 121.300 0.012 0.000 2.333 323 W HA 0.064 4.724 4.660 -0.000 0.000 0.316 323 W C 1.668 178.163 176.519 -0.041 0.000 1.215 323 W CA 2.260 59.601 57.345 -0.008 0.000 1.278 323 W CB -0.721 28.738 29.460 -0.002 0.000 1.154 323 W HN 0.856 nan 8.180 nan 0.000 0.486 324 G N -0.531 108.150 108.800 -0.198 0.000 2.168 324 G HA2 -0.149 3.811 3.960 -0.000 0.000 0.257 324 G HA3 -0.149 3.811 3.960 -0.000 0.000 0.257 324 G C 1.274 175.656 174.900 -0.864 0.000 0.997 324 G CA 1.050 45.902 45.100 -0.413 0.000 0.708 324 G HN 1.538 nan 8.290 nan 0.000 0.520 325 G N -1.491 106.213 108.800 -1.827 0.000 2.187 325 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.261 325 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.261 325 G C 0.441 174.524 174.900 -1.362 0.000 1.000 325 G CA 1.462 45.190 45.100 -2.286 0.000 0.718 325 G HN 0.960 nan 8.290 nan 0.000 0.519 326 K N -0.555 119.205 120.400 -1.067 0.000 2.238 326 K HA 0.512 4.832 4.320 -0.000 0.000 0.239 326 K C 0.929 177.431 176.600 -0.163 0.000 0.987 326 K CA -0.683 55.332 56.287 -0.453 0.000 0.857 326 K CB 1.588 33.908 32.500 -0.300 0.000 1.154 326 K HN 0.078 nan 8.250 nan 0.000 0.439 327 E N 1.037 121.225 120.200 -0.022 0.000 2.152 327 E HA -0.131 4.219 4.350 -0.000 0.000 0.192 327 E C 1.346 178.004 176.600 0.096 0.000 0.983 327 E CA 1.781 58.240 56.400 0.097 0.000 0.818 327 E CB 0.002 29.738 29.700 0.060 0.000 0.758 327 E HN 0.577 nan 8.360 nan 0.000 0.467 328 S N -1.003 114.717 115.700 0.034 0.000 2.423 328 S HA -0.033 4.437 4.470 -0.000 0.000 0.231 328 S C 2.063 176.705 174.600 0.069 0.000 1.014 328 S CA 0.855 59.078 58.200 0.037 0.000 0.965 328 S CB -0.584 62.617 63.200 0.001 0.000 0.785 328 S HN 0.313 nan 8.310 nan 0.000 0.495 329 G N 0.945 109.797 108.800 0.088 0.000 2.920 329 G HA2 0.235 4.195 3.960 -0.000 0.000 0.208 329 G HA3 0.235 4.195 3.960 -0.000 0.000 0.208 329 G C 1.226 176.314 174.900 0.313 0.000 1.159 329 G CA 0.060 45.256 45.100 0.160 0.000 0.784 329 G HN 0.482 nan 8.290 nan 0.000 0.535 330 L N 0.558 121.975 121.223 0.322 0.000 2.012 330 L HA -0.166 4.174 4.340 -0.000 0.000 0.210 330 L C 3.359 180.311 176.870 0.137 0.000 1.073 330 L CA 1.329 56.300 54.840 0.219 0.000 0.748 330 L CB -0.435 41.712 42.059 0.146 0.000 0.891 330 L HN 0.318 nan 8.230 nan 0.000 0.431 331 A N -0.068 122.825 122.820 0.121 0.000 1.883 331 A HA -0.205 4.115 4.320 -0.000 0.000 0.217 331 A C 2.499 180.147 177.584 0.106 0.000 1.186 331 A CA 1.976 54.073 52.037 0.101 0.000 0.624 331 A CB -0.733 18.317 19.000 0.082 0.000 0.822 331 A HN 0.435 nan 8.150 nan 0.000 0.444 332 A N -0.683 122.204 122.820 0.112 0.000 1.897 332 A HA 0.199 4.519 4.320 -0.000 0.000 0.215 332 A C 2.423 180.089 177.584 0.137 0.000 1.181 332 A CA 1.792 53.893 52.037 0.107 0.000 0.620 332 A CB -1.372 17.684 19.000 0.093 0.000 0.821 332 A HN 0.725 nan 8.150 nan 0.000 0.443 333 G N -0.350 108.555 108.800 0.176 0.000 2.446 333 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.217 333 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.217 333 G C 1.757 176.754 174.900 0.162 0.000 1.168 333 G CA 0.933 46.146 45.100 0.188 0.000 0.771 333 G HN 0.558 nan 8.290 nan 0.000 0.551 334 R N -0.226 120.358 120.500 0.141 0.000 2.148 334 R HA 0.099 4.438 4.340 -0.000 0.000 0.227 334 R C 2.761 179.196 176.300 0.224 0.000 1.103 334 R CA 0.612 56.834 56.100 0.204 0.000 0.983 334 R CB -0.153 30.239 30.300 0.154 0.000 0.874 334 R HN 0.270 nan 8.270 nan 0.000 0.451 335 R N 0.112 120.710 120.500 0.162 0.000 2.073 335 R HA -0.008 4.332 4.340 -0.000 0.000 0.229 335 R C 2.294 178.680 176.300 0.143 0.000 1.120 335 R CA 1.246 57.424 56.100 0.130 0.000 0.967 335 R CB -0.232 30.121 30.300 0.088 0.000 0.862 335 R HN 0.172 nan 8.270 nan 0.000 0.436 336 A N 1.210 124.126 122.820 0.159 0.000 1.858 336 A HA -0.203 4.117 4.320 -0.000 0.000 0.216 336 A C 1.921 179.635 177.584 0.217 0.000 1.190 336 A CA 1.181 53.325 52.037 0.178 0.000 0.617 336 A CB -0.718 18.382 19.000 0.167 0.000 0.827 336 A HN 0.343 nan 8.150 nan 0.000 0.443 337 F N 0.907 120.908 119.950 0.084 0.000 2.025 337 F HA -0.204 4.323 4.527 -0.000 0.000 0.297 337 F C 1.891 177.734 175.800 0.072 0.000 1.132 337 F CA 1.965 60.001 58.000 0.059 0.000 1.191 337 F CB -0.820 38.191 39.000 0.018 0.000 0.963 337 F HN 0.133 nan 8.300 nan 0.000 0.481 338 L N -0.295 120.787 121.223 -0.234 0.000 2.263 338 L HA -0.263 4.077 4.340 -0.000 0.000 0.216 338 L C 2.478 179.214 176.870 -0.223 0.000 1.111 338 L CA 1.555 56.226 54.840 -0.282 0.000 0.773 338 L CB -0.970 41.117 42.059 0.047 0.000 0.906 338 L HN 0.377 nan 8.230 nan 0.000 0.439 339 H N 0.130 119.094 119.070 -0.177 0.000 2.317 339 H HA -0.040 4.516 4.556 -0.000 0.000 0.304 339 H C 2.381 177.584 175.328 -0.207 0.000 1.067 339 H CA 1.344 57.301 56.048 -0.152 0.000 1.352 339 H CB 0.176 29.906 29.762 -0.054 0.000 1.398 339 H HN -0.006 nan 8.280 nan 0.000 0.510 340 R N 0.257 120.572 120.500 -0.308 0.000 2.120 340 R HA -0.044 4.296 4.340 -0.000 0.000 0.234 340 R C 2.389 178.437 176.300 -0.421 0.000 1.123 340 R CA 0.938 56.835 56.100 -0.339 0.000 0.975 340 R CB -0.599 29.631 30.300 -0.117 0.000 0.866 340 R HN 0.457 nan 8.270 nan 0.000 0.446 341 A N 1.482 124.008 122.820 -0.490 0.000 1.902 341 A HA -0.203 4.117 4.320 -0.000 0.000 0.217 341 A C 2.244 179.378 177.584 -0.752 0.000 1.181 341 A CA 1.530 53.263 52.037 -0.507 0.000 0.623 341 A CB -0.462 18.225 19.000 -0.521 0.000 0.818 341 A HN 0.292 nan 8.150 nan 0.000 0.443 342 R N -1.132 118.727 120.500 -1.069 0.000 2.075 342 R HA -0.115 4.225 4.340 -0.000 0.000 0.232 342 R C 2.000 178.018 176.300 -0.470 0.000 1.126 342 R CA 1.806 57.231 56.100 -1.124 0.000 0.963 342 R CB -0.321 29.535 30.300 -0.741 0.000 0.858 342 R HN 0.375 nan 8.270 nan 0.000 0.435 343 M N 1.261 120.607 119.600 -0.424 0.000 2.065 343 M HA -0.148 4.331 4.480 -0.000 0.000 0.259 343 M C 1.737 177.914 176.300 -0.204 0.000 1.069 343 M CA 1.595 56.775 55.300 -0.201 0.000 1.110 343 M CB -1.301 31.149 32.600 -0.248 0.000 1.328 343 M HN 0.233 nan 8.290 nan 0.000 0.405 344 N N 0.065 118.533 118.700 -0.387 0.000 2.244 344 N HA -0.104 4.636 4.740 -0.000 0.000 0.183 344 N C 1.885 177.287 175.510 -0.180 0.000 1.016 344 N CA 1.389 54.137 53.050 -0.503 0.000 0.866 344 N CB -0.339 37.418 38.487 -1.217 0.000 0.980 344 N HN 0.344 nan 8.380 nan 0.000 0.430 345 S N 0.649 116.319 115.700 -0.049 0.000 2.368 345 S HA -0.074 4.396 4.470 -0.000 0.000 0.225 345 S C 1.913 176.606 174.600 0.156 0.000 1.030 345 S CA 0.848 59.173 58.200 0.209 0.000 0.999 345 S CB 0.006 63.394 63.200 0.313 0.000 0.844 345 S HN 0.080 nan 8.310 nan 0.000 0.459 346 M N 1.401 121.055 119.600 0.090 0.000 2.099 346 M HA 0.076 4.556 4.480 -0.000 0.000 0.262 346 M C 2.628 179.010 176.300 0.137 0.000 1.067 346 M CA 1.579 56.956 55.300 0.129 0.000 1.124 346 M CB -2.038 30.656 32.600 0.156 0.000 1.353 346 M HN 0.495 nan 8.290 nan 0.000 0.410 347 A N -0.228 122.644 122.820 0.086 0.000 1.940 347 A HA -0.212 4.108 4.320 -0.000 0.000 0.219 347 A C 2.219 179.838 177.584 0.059 0.000 1.176 347 A CA 1.660 53.717 52.037 0.033 0.000 0.631 347 A CB -0.769 18.121 19.000 -0.182 0.000 0.814 347 A HN 0.529 nan 8.150 nan 0.000 0.446 348 Q N -0.019 119.833 119.800 0.086 0.000 2.096 348 Q HA -0.114 4.226 4.340 -0.000 0.000 0.204 348 Q C 1.829 177.862 176.000 0.056 0.000 0.982 348 Q CA 1.600 57.444 55.803 0.068 0.000 0.850 348 Q CB -0.290 28.524 28.738 0.126 0.000 0.901 348 Q HN 0.712 nan 8.270 nan 0.000 0.422 349 L N -0.811 120.470 121.223 0.098 0.000 2.610 349 L HA 0.076 4.415 4.340 -0.000 0.000 0.232 349 L C 1.348 178.269 176.870 0.085 0.000 1.149 349 L CA 0.536 55.434 54.840 0.096 0.000 0.872 349 L CB -0.248 41.876 42.059 0.110 0.000 0.992 349 L HN 0.422 nan 8.230 nan 0.000 0.447 350 G N 0.700 109.554 108.800 0.090 0.000 2.153 350 G HA2 -0.323 3.637 3.960 -0.000 0.000 0.252 350 G HA3 -0.323 3.637 3.960 -0.000 0.000 0.252 350 G C 0.591 175.553 174.900 0.103 0.000 0.994 350 G CA 0.290 45.446 45.100 0.093 0.000 0.698 350 G HN 0.450 nan 8.290 nan 0.000 0.521 351 K N -0.447 120.021 120.400 0.113 0.000 2.699 351 K HA 0.275 4.595 4.320 -0.000 0.000 0.210 351 K C 0.013 176.682 176.600 0.115 0.000 1.076 351 K CA -0.702 55.642 56.287 0.095 0.000 1.109 351 K CB 0.498 33.043 32.500 0.075 0.000 0.862 351 K HN 0.414 nan 8.250 nan 0.000 0.470 352 Y N 1.923 122.231 120.300 0.014 0.000 2.319 352 Y HA 0.131 4.681 4.550 -0.000 0.000 0.328 352 Y C -0.568 175.333 175.900 0.002 0.000 1.133 352 Y CA -0.217 57.881 58.100 -0.003 0.000 1.265 352 Y CB 0.653 39.105 38.460 -0.013 0.000 1.218 352 Y HN -0.149 nan 8.280 nan 0.000 0.508 353 K N 5.932 125.917 120.400 -0.692 0.000 2.394 353 K HA 0.210 4.530 4.320 -0.000 0.000 0.260 353 K C 0.410 176.483 176.600 -0.878 0.000 0.967 353 K CA -0.930 55.024 56.287 -0.555 0.000 0.855 353 K CB 1.751 34.089 32.500 -0.271 0.000 1.101 353 K HN 0.552 nan 8.250 nan 0.000 0.433 354 R N 1.464 121.588 120.500 -0.625 0.000 2.303 354 R HA -0.071 4.269 4.340 -0.000 0.000 0.225 354 R C 0.958 177.143 176.300 -0.192 0.000 1.114 354 R CA 1.525 57.413 56.100 -0.353 0.000 1.007 354 R CB -0.330 29.943 30.300 -0.046 0.000 0.861 354 R HN 0.535 nan 8.270 nan 0.000 0.471 355 S N 0.579 116.168 115.700 -0.185 0.000 2.357 355 S HA -0.069 4.401 4.470 -0.000 0.000 0.221 355 S C 0.897 175.452 174.600 -0.076 0.000 1.031 355 S CA 1.291 59.433 58.200 -0.098 0.000 0.982 355 S CB -0.160 62.992 63.200 -0.081 0.000 0.853 355 S HN 0.455 nan 8.310 nan 0.000 0.458 356 D N 1.258 121.594 120.400 -0.107 0.000 2.403 356 D HA 0.034 4.674 4.640 -0.000 0.000 0.227 356 D C 0.331 176.672 176.300 0.067 0.000 0.995 356 D CA 0.684 54.666 54.000 -0.030 0.000 0.928 356 D CB -0.175 40.600 40.800 -0.041 0.000 0.887 356 D HN 0.365 nan 8.370 nan 0.000 0.529 357 D N -0.142 120.279 120.400 0.035 0.000 2.506 357 D HA 0.105 4.745 4.640 -0.000 0.000 0.254 357 D C -0.556 175.813 176.300 0.115 0.000 1.089 357 D CA -0.717 53.384 54.000 0.169 0.000 1.050 357 D CB 1.239 42.152 40.800 0.188 0.000 1.221 357 D HN -0.316 nan 8.370 nan 0.000 0.589 358 D N -0.329 120.154 120.400 0.139 0.000 2.419 358 D HA 0.265 4.905 4.640 -0.000 0.000 0.236 358 D C 0.073 176.400 176.300 0.045 0.000 1.165 358 D CA 0.067 54.110 54.000 0.072 0.000 0.882 358 D CB 0.773 41.615 40.800 0.072 0.000 1.201 358 D HN 0.348 nan 8.370 nan 0.000 0.443 359 A N 0.333 123.167 122.820 0.025 0.000 2.275 359 A HA 0.280 4.600 4.320 -0.000 0.000 0.212 359 A C 0.660 178.252 177.584 0.014 0.000 1.201 359 A CA 0.217 52.263 52.037 0.016 0.000 0.843 359 A CB 0.153 19.157 19.000 0.007 0.000 0.873 359 A HN 0.295 nan 8.150 nan 0.000 0.492 360 S N -1.435 114.275 115.700 0.016 0.000 2.543 360 S HA 0.581 5.051 4.470 -0.000 0.000 0.274 360 S C -1.358 173.247 174.600 0.009 0.000 1.149 360 S CA 0.134 58.340 58.200 0.009 0.000 0.866 360 S CB 1.488 64.692 63.200 0.007 0.000 1.111 360 S HN 0.656 nan 8.310 nan 0.000 0.457 361 S N 2.119 117.818 115.700 -0.001 0.000 2.626 361 S HA 0.575 5.045 4.470 -0.000 0.000 0.275 361 S C -0.690 173.903 174.600 -0.012 0.000 1.175 361 S CA -0.249 57.947 58.200 -0.006 0.000 0.982 361 S CB 1.067 64.254 63.200 -0.021 0.000 1.093 361 S HN 1.246 nan 8.310 nan 0.000 0.472 362 S N 3.388 119.086 115.700 -0.003 0.000 2.601 362 S HA 0.589 5.059 4.470 -0.000 0.000 0.271 362 S C 0.550 175.150 174.600 0.001 0.000 1.305 362 S CA -0.483 57.717 58.200 0.001 0.000 1.022 362 S CB 1.377 64.582 63.200 0.009 0.000 0.940 362 S HN 0.920 nan 8.310 nan 0.000 0.525 363 S N 0.686 116.392 115.700 0.011 0.000 2.559 363 S HA 0.132 4.602 4.470 -0.000 0.000 0.282 363 S C 0.551 175.175 174.600 0.039 0.000 1.336 363 S CA -0.447 57.770 58.200 0.028 0.000 1.037 363 S CB -0.364 62.872 63.200 0.060 0.000 0.853 363 S HN 0.698 nan 8.310 nan 0.000 0.523 364 L N 2.933 124.187 121.223 0.052 0.000 2.817 364 L HA 0.267 4.607 4.340 -0.000 0.000 0.248 364 L C -0.009 176.904 176.870 0.072 0.000 1.133 364 L CA -0.319 54.547 54.840 0.043 0.000 0.935 364 L CB -0.019 42.051 42.059 0.019 0.000 1.266 364 L HN 0.756 nan 8.230 nan 0.000 0.535 365 Y N 2.278 122.573 120.300 -0.009 0.000 2.804 365 Y HA 0.046 4.596 4.550 -0.000 0.000 0.338 365 Y C 0.505 176.407 175.900 0.003 0.000 1.252 365 Y CA -0.309 57.792 58.100 0.001 0.000 1.576 365 Y CB 0.028 38.488 38.460 0.001 0.000 1.223 365 Y HN -0.223 nan 8.280 nan 0.000 0.536 366 V N 0.000 119.621 119.914 -0.488 0.000 2.409 366 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 366 V CA 0.000 62.037 62.300 -0.439 0.000 1.235 366 V CB 0.000 31.658 31.823 -0.274 0.000 1.184 366 V HN 0.000 nan 8.190 nan 0.000 0.556