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 1v7y_1_A DATA FIRST_RESID 1 DATA SEQUENCE MERYESLFAQ LKERKEGAFV PFVTLGDPGI EQSLKIIDTL IEAGADALEL DATA SEQUENCE GIPFXXXXXX XXXXXXATLR AFAAGVTPAQ CFEMLALIRQ KHPTIPIGLL DATA SEQUENCE MYANLVFNKG IDEFYAQCEK VGVDSVLVAD VPVEESAPFR QAALRHNVAP DATA SEQUENCE IFICPPNADD DLLRQIASYG RGYTYLLSRA GXXXXXXXXA LPLNHLVAKL DATA SEQUENCE KEYNAAPPLQ GFGISAPDQV KAAIDAGAAG AISGSAIVKI IEQHINEPEK DATA SEQUENCE MLAALKVFVQ PMKAATRS 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 0.000 176.321 176.300 0.034 0.000 1.140 1 M CA 0.000 55.315 55.300 0.025 0.000 0.988 1 M CB 0.000 32.607 32.600 0.012 0.000 1.302 2 E N 3.309 123.538 120.200 0.048 0.000 2.035 2 E HA 0.340 4.693 4.350 0.004 0.000 0.271 2 E C 0.493 177.121 176.600 0.047 0.000 0.953 2 E CA -0.060 56.385 56.400 0.075 0.000 0.777 2 E CB 1.001 30.767 29.700 0.111 0.000 1.104 2 E HN 0.617 nan 8.360 nan 0.000 0.408 3 R N 2.580 123.072 120.500 -0.014 0.000 2.115 3 R HA -0.212 4.130 4.340 0.004 0.000 0.239 3 R C 1.547 177.742 176.300 -0.175 0.000 1.133 3 R CA 2.075 58.094 56.100 -0.136 0.000 0.935 3 R CB -0.601 29.534 30.300 -0.276 0.000 0.853 3 R HN 0.561 nan 8.270 nan 0.000 0.433 4 Y N 0.420 120.658 120.300 -0.102 0.000 2.081 4 Y HA -0.293 4.259 4.550 0.003 0.000 0.280 4 Y C 2.491 178.279 175.900 -0.187 0.000 1.163 4 Y CA 2.012 59.955 58.100 -0.262 0.000 1.135 4 Y CB -0.579 37.851 38.460 -0.050 0.000 0.970 4 Y HN 0.299 nan 8.280 nan 0.000 0.498 5 E N -0.433 119.902 120.200 0.225 0.000 2.070 5 E HA -0.274 4.079 4.350 0.004 0.000 0.197 5 E C 2.513 179.200 176.600 0.146 0.000 1.004 5 E CA 1.597 58.141 56.400 0.239 0.000 0.805 5 E CB -0.286 29.525 29.700 0.186 0.000 0.744 5 E HN 0.352 nan 8.360 nan 0.000 0.451 6 S N -0.095 115.643 115.700 0.062 0.000 2.368 6 S HA -0.164 4.309 4.470 0.004 0.000 0.225 6 S C 2.013 176.616 174.600 0.004 0.000 1.030 6 S CA 1.153 59.371 58.200 0.030 0.000 0.999 6 S CB -0.362 62.838 63.200 0.000 0.000 0.844 6 S HN 0.362 nan 8.310 nan 0.000 0.459 7 L N 0.931 122.104 121.223 -0.084 0.000 1.994 7 L HA 0.077 4.420 4.340 0.004 0.000 0.208 7 L C 2.010 178.867 176.870 -0.022 0.000 1.071 7 L CA 2.025 56.785 54.840 -0.134 0.000 0.745 7 L CB -1.147 40.717 42.059 -0.325 0.000 0.892 7 L HN 0.468 nan 8.230 nan 0.000 0.431 8 F N -0.289 119.708 119.950 0.078 0.000 2.202 8 F HA -0.246 4.283 4.527 0.004 0.000 0.301 8 F C 2.459 178.290 175.800 0.052 0.000 1.082 8 F CA 0.652 58.697 58.000 0.074 0.000 1.313 8 F CB -0.512 38.547 39.000 0.099 0.000 1.024 8 F HN 0.297 nan 8.300 nan 0.000 0.495 9 A N -0.051 122.904 122.820 0.224 0.000 1.930 9 A HA -0.213 4.110 4.320 0.004 0.000 0.217 9 A C 2.062 179.705 177.584 0.098 0.000 1.175 9 A CA 1.399 53.519 52.037 0.137 0.000 0.627 9 A CB -0.647 18.414 19.000 0.103 0.000 0.815 9 A HN 0.435 nan 8.150 nan 0.000 0.443 10 Q N -0.377 119.472 119.800 0.082 0.000 2.167 10 Q HA -0.023 4.320 4.340 0.004 0.000 0.202 10 Q C 2.004 178.043 176.000 0.065 0.000 0.970 10 Q CA 1.173 57.010 55.803 0.056 0.000 0.855 10 Q CB -0.299 28.458 28.738 0.033 0.000 0.911 10 Q HN 0.664 nan 8.270 nan 0.000 0.438 11 L N 0.631 121.913 121.223 0.098 0.000 2.044 11 L HA -0.153 4.189 4.340 0.004 0.000 0.205 11 L C 2.210 179.131 176.870 0.085 0.000 1.075 11 L CA 1.171 56.073 54.840 0.102 0.000 0.747 11 L CB -0.330 41.827 42.059 0.162 0.000 0.903 11 L HN 0.101 nan 8.230 nan 0.000 0.435 12 K N -0.015 120.441 120.400 0.095 0.000 2.211 12 K HA -0.240 4.082 4.320 0.004 0.000 0.204 12 K C 1.971 178.597 176.600 0.044 0.000 1.047 12 K CA 1.346 57.670 56.287 0.061 0.000 0.935 12 K CB -0.100 32.436 32.500 0.060 0.000 0.728 12 K HN 0.331 nan 8.250 nan 0.000 0.452 13 E N 1.116 121.344 120.200 0.047 0.000 2.216 13 E HA -0.113 4.239 4.350 0.004 0.000 0.192 13 E C 1.130 177.746 176.600 0.028 0.000 0.988 13 E CA 0.603 57.023 56.400 0.034 0.000 0.834 13 E CB 0.303 30.023 29.700 0.034 0.000 0.772 13 E HN 0.203 nan 8.360 nan 0.000 0.479 14 R N 0.439 120.958 120.500 0.032 0.000 2.466 14 R HA 0.155 4.497 4.340 0.004 0.000 0.279 14 R C -0.175 176.139 176.300 0.023 0.000 0.976 14 R CA -0.084 56.031 56.100 0.025 0.000 1.081 14 R CB 0.193 30.508 30.300 0.025 0.000 1.215 14 R HN -0.016 nan 8.270 nan 0.000 0.546 15 K N 1.761 122.175 120.400 0.024 0.000 3.177 15 K HA -0.244 4.078 4.320 0.004 0.000 0.266 15 K C -0.429 176.184 176.600 0.022 0.000 0.937 15 K CA 0.921 57.219 56.287 0.019 0.000 0.702 15 K CB -0.888 31.619 32.500 0.011 0.000 1.365 15 K HN 0.399 nan 8.250 nan 0.000 0.466 16 E N -0.707 119.513 120.200 0.034 0.000 2.312 16 E HA 0.585 4.938 4.350 0.004 0.000 0.267 16 E C 0.035 176.669 176.600 0.058 0.000 0.894 16 E CA -0.700 55.723 56.400 0.039 0.000 0.773 16 E CB 1.688 31.412 29.700 0.040 0.000 1.241 16 E HN 0.269 nan 8.360 nan 0.000 0.432 17 G N 0.452 109.288 108.800 0.060 0.000 2.509 17 G HA2 0.625 4.588 3.960 0.004 0.000 0.328 17 G HA3 0.625 4.588 3.960 0.004 0.000 0.328 17 G C -1.134 173.834 174.900 0.114 0.000 1.194 17 G CA -0.443 44.705 45.100 0.081 0.000 0.967 17 G HN 0.517 nan 8.290 nan 0.000 0.488 18 A N -0.177 122.731 122.820 0.147 0.000 2.290 18 A HA 0.631 4.954 4.320 0.004 0.000 0.310 18 A C -1.229 176.449 177.584 0.156 0.000 1.202 18 A CA -0.540 51.585 52.037 0.148 0.000 0.837 18 A CB 0.706 19.817 19.000 0.185 0.000 1.139 18 A HN 0.827 nan 8.150 nan 0.000 0.509 19 F N 3.811 123.765 119.950 0.007 0.000 2.388 19 F HA 0.553 5.083 4.527 0.005 0.000 0.358 19 F C -0.778 175.020 175.800 -0.002 0.000 1.122 19 F CA -0.992 57.006 58.000 -0.004 0.000 1.056 19 F CB 1.461 40.450 39.000 -0.018 0.000 1.155 19 F HN 0.215 nan 8.300 nan 0.000 0.461 20 V N 9.172 128.676 119.914 -0.683 0.000 2.275 20 V HA 0.336 4.458 4.120 0.004 0.000 0.272 20 V C -2.051 173.649 176.094 -0.657 0.000 1.028 20 V CA -1.619 60.343 62.300 -0.563 0.000 0.810 20 V CB 0.710 32.370 31.823 -0.272 0.000 1.043 20 V HN 0.622 nan 8.190 nan 0.000 0.453 21 P HA 0.254 nan 4.420 nan 0.000 0.274 21 P C -0.991 176.275 177.300 -0.056 0.000 1.246 21 P CA -0.241 62.657 63.100 -0.338 0.000 0.795 21 P CB 1.257 32.859 31.700 -0.164 0.000 1.006 22 F N 1.969 121.866 119.950 -0.088 0.000 2.551 22 F HA 0.632 5.161 4.527 0.004 0.000 0.316 22 F C -1.608 174.172 175.800 -0.033 0.000 1.089 22 F CA -0.889 57.082 58.000 -0.048 0.000 0.915 22 F CB 1.757 40.750 39.000 -0.013 0.000 1.186 22 F HN 0.203 nan 8.300 nan 0.000 0.456 23 V N 4.258 123.614 119.914 -0.930 0.000 2.969 23 V HA 0.434 4.556 4.120 0.004 0.000 0.304 23 V C -0.925 174.627 176.094 -0.903 0.000 1.192 23 V CA -0.373 61.535 62.300 -0.654 0.000 0.962 23 V CB 2.459 34.112 31.823 -0.283 0.000 1.045 23 V HN 0.918 nan 8.190 nan 0.000 0.428 24 T N 6.379 120.629 114.554 -0.507 0.000 2.851 24 T HA 0.370 4.723 4.350 0.004 0.000 0.298 24 T C -0.216 174.351 174.700 -0.220 0.000 0.977 24 T CA 0.052 61.962 62.100 -0.317 0.000 1.126 24 T CB 0.718 69.544 68.868 -0.071 0.000 0.916 24 T HN 0.509 nan 8.240 nan 0.000 0.529 25 L N 3.965 125.067 121.223 -0.201 0.000 2.477 25 L HA 0.418 4.760 4.340 0.004 0.000 0.272 25 L C 1.258 178.073 176.870 -0.092 0.000 1.157 25 L CA 1.325 56.076 54.840 -0.148 0.000 0.889 25 L CB -0.238 41.729 42.059 -0.153 0.000 1.158 25 L HN 0.989 nan 8.230 nan 0.000 0.473 26 G N 2.613 111.368 108.800 -0.074 0.000 2.148 26 G HA2 -0.203 3.760 3.960 0.004 0.000 0.203 26 G HA3 -0.203 3.760 3.960 0.004 0.000 0.203 26 G C -0.209 174.671 174.900 -0.033 0.000 0.993 26 G CA -0.062 45.012 45.100 -0.044 0.000 0.661 26 G HN 0.592 nan 8.290 nan 0.000 0.518 27 D N 0.026 120.401 120.400 -0.043 0.000 2.256 27 D HA 0.546 5.188 4.640 0.004 0.000 0.240 27 D C -1.428 174.857 176.300 -0.025 0.000 1.062 27 D CA -1.610 52.374 54.000 -0.027 0.000 0.832 27 D CB 2.025 42.810 40.800 -0.026 0.000 1.135 27 D HN 0.008 nan 8.370 nan 0.000 0.484 28 P HA 0.159 nan 4.420 nan 0.000 0.227 28 P C 0.122 177.419 177.300 -0.005 0.000 1.161 28 P CA 0.141 63.239 63.100 -0.004 0.000 0.788 28 P CB 0.651 32.353 31.700 0.004 0.000 0.822 29 G N -1.859 106.936 108.800 -0.009 0.000 2.695 29 G HA2 0.363 4.325 3.960 0.004 0.000 0.290 29 G HA3 0.363 4.325 3.960 0.004 0.000 0.290 29 G C 0.390 175.282 174.900 -0.013 0.000 1.410 29 G CA -0.602 44.494 45.100 -0.007 0.000 0.844 29 G HN -0.130 nan 8.290 nan 0.000 0.478 30 I N -0.366 120.198 120.570 -0.010 0.000 2.127 30 I HA -0.192 3.980 4.170 0.004 0.000 0.241 30 I C 2.653 178.763 176.117 -0.011 0.000 1.075 30 I CA 1.952 63.244 61.300 -0.012 0.000 1.334 30 I CB -0.032 37.965 38.000 -0.006 0.000 1.040 30 I HN 0.701 nan 8.210 nan 0.000 0.405 31 E N 0.677 120.873 120.200 -0.006 0.000 2.038 31 E HA -0.277 4.076 4.350 0.004 0.000 0.195 31 E C 2.261 178.857 176.600 -0.006 0.000 1.000 31 E CA 1.552 57.949 56.400 -0.004 0.000 0.803 31 E CB -0.058 29.642 29.700 -0.001 0.000 0.750 31 E HN 0.270 nan 8.360 nan 0.000 0.448 32 Q N 0.006 119.802 119.800 -0.007 0.000 2.050 32 Q HA -0.108 4.235 4.340 0.004 0.000 0.202 32 Q C 2.388 178.377 176.000 -0.018 0.000 0.980 32 Q CA 1.543 57.341 55.803 -0.009 0.000 0.840 32 Q CB -0.811 27.924 28.738 -0.007 0.000 0.898 32 Q HN 0.272 nan 8.270 nan 0.000 0.424 33 S N 0.035 115.720 115.700 -0.025 0.000 2.387 33 S HA -0.111 4.362 4.470 0.004 0.000 0.230 33 S C 1.973 176.549 174.600 -0.040 0.000 1.035 33 S CA 0.959 59.134 58.200 -0.042 0.000 1.014 33 S CB -0.137 63.032 63.200 -0.052 0.000 0.836 33 S HN 0.347 nan 8.310 nan 0.000 0.466 34 L N 0.324 121.532 121.223 -0.025 0.000 2.093 34 L HA -0.033 4.310 4.340 0.004 0.000 0.208 34 L C 2.570 179.439 176.870 -0.002 0.000 1.085 34 L CA 1.218 56.050 54.840 -0.012 0.000 0.755 34 L CB -0.347 41.711 42.059 -0.002 0.000 0.904 34 L HN 0.241 nan 8.230 nan 0.000 0.435 35 K N 0.151 120.549 120.400 -0.004 0.000 2.167 35 K HA -0.109 4.213 4.320 0.004 0.000 0.203 35 K C 2.022 178.617 176.600 -0.007 0.000 1.052 35 K CA 1.157 57.444 56.287 0.001 0.000 0.956 35 K CB -0.091 32.409 32.500 0.001 0.000 0.735 35 K HN 0.300 nan 8.250 nan 0.000 0.451 36 I N -1.234 119.324 120.570 -0.020 0.000 2.353 36 I HA -0.135 4.038 4.170 0.004 0.000 0.248 36 I C 1.737 177.834 176.117 -0.034 0.000 1.119 36 I CA 1.405 62.690 61.300 -0.026 0.000 1.417 36 I CB -0.189 37.790 38.000 -0.035 0.000 1.078 36 I HN -0.029 nan 8.210 nan 0.000 0.421 37 I N 1.202 121.743 120.570 -0.048 0.000 2.252 37 I HA -0.207 3.966 4.170 0.004 0.000 0.245 37 I C 2.022 178.086 176.117 -0.087 0.000 1.102 37 I CA 1.344 62.598 61.300 -0.077 0.000 1.385 37 I CB -0.604 37.343 38.000 -0.088 0.000 1.064 37 I HN 0.224 nan 8.210 nan 0.000 0.414 38 D N 0.437 120.820 120.400 -0.029 0.000 2.123 38 D HA -0.153 4.489 4.640 0.004 0.000 0.196 38 D C 2.228 178.521 176.300 -0.012 0.000 0.992 38 D CA 1.578 55.584 54.000 0.011 0.000 0.833 38 D CB -0.351 40.502 40.800 0.088 0.000 0.954 38 D HN 0.237 nan 8.370 nan 0.000 0.455 39 T N 1.002 115.553 114.554 -0.005 0.000 2.708 39 T HA -0.120 4.232 4.350 0.004 0.000 0.266 39 T C 1.911 176.613 174.700 0.005 0.000 1.037 39 T CA 0.430 62.532 62.100 0.003 0.000 1.146 39 T CB -0.268 68.602 68.868 0.004 0.000 0.865 39 T HN 0.000 nan 8.240 nan 0.000 0.435 40 L N 0.700 121.922 121.223 -0.003 0.000 2.043 40 L HA -0.044 4.298 4.340 0.004 0.000 0.212 40 L C 2.262 179.135 176.870 0.005 0.000 1.075 40 L CA 1.482 56.337 54.840 0.024 0.000 0.752 40 L CB -0.806 41.252 42.059 -0.003 0.000 0.891 40 L HN 0.335 nan 8.230 nan 0.000 0.432 41 I N -1.237 119.289 120.570 -0.073 0.000 2.233 41 I HA -0.262 3.911 4.170 0.004 0.000 0.243 41 I C 2.488 178.584 176.117 -0.035 0.000 1.093 41 I CA 1.179 62.414 61.300 -0.107 0.000 1.380 41 I CB -0.350 37.471 38.000 -0.299 0.000 1.067 41 I HN 0.367 nan 8.210 nan 0.000 0.413 42 E N 1.489 121.680 120.200 -0.014 0.000 2.118 42 E HA -0.258 4.094 4.350 0.004 0.000 0.195 42 E C 2.205 178.814 176.600 0.015 0.000 0.992 42 E CA 1.393 57.801 56.400 0.014 0.000 0.804 42 E CB 0.026 29.740 29.700 0.022 0.000 0.741 42 E HN 0.497 nan 8.360 nan 0.000 0.458 43 A N -0.122 122.712 122.820 0.022 0.000 1.968 43 A HA 0.064 4.386 4.320 0.004 0.000 0.217 43 A C 1.902 179.503 177.584 0.027 0.000 1.169 43 A CA 1.590 53.643 52.037 0.026 0.000 0.638 43 A CB -0.101 18.927 19.000 0.046 0.000 0.812 43 A HN 0.494 nan 8.150 nan 0.000 0.446 44 G N -3.088 105.743 108.800 0.052 0.000 3.290 44 G HA2 0.346 4.309 3.960 0.004 0.000 0.220 44 G HA3 0.346 4.309 3.960 0.004 0.000 0.220 44 G C 0.240 175.218 174.900 0.130 0.000 0.940 44 G CA 0.062 45.200 45.100 0.065 0.000 0.884 44 G HN 1.192 nan 8.290 nan 0.000 0.649 45 A N 0.804 123.705 122.820 0.136 0.000 2.524 45 A HA 0.478 4.801 4.320 0.004 0.000 0.250 45 A C 1.107 178.691 177.584 -0.000 0.000 1.078 45 A CA 0.913 53.008 52.037 0.096 0.000 0.761 45 A CB 0.234 19.227 19.000 -0.012 0.000 1.012 45 A HN 0.240 nan 8.150 nan 0.000 0.500 46 D N 1.150 121.542 120.400 -0.013 0.000 2.271 46 D HA 0.268 4.911 4.640 0.004 0.000 0.206 46 D C 0.714 176.937 176.300 -0.129 0.000 0.967 46 D CA 1.580 55.549 54.000 -0.052 0.000 0.867 46 D CB 0.305 41.093 40.800 -0.019 0.000 0.960 46 D HN 0.700 nan 8.370 nan 0.000 0.509 47 A N 0.312 123.039 122.820 -0.156 0.000 2.609 47 A HA 0.537 4.859 4.320 0.004 0.000 0.291 47 A C -1.747 175.732 177.584 -0.174 0.000 1.096 47 A CA -0.605 51.317 52.037 -0.190 0.000 0.684 47 A CB 1.558 20.436 19.000 -0.203 0.000 1.282 47 A HN -0.040 nan 8.150 nan 0.000 0.412 48 L N 0.745 121.878 121.223 -0.151 0.000 2.334 48 L HA 0.716 5.059 4.340 0.004 0.000 0.276 48 L C -0.304 176.528 176.870 -0.063 0.000 1.014 48 L CA -0.307 54.457 54.840 -0.128 0.000 0.815 48 L CB 1.457 43.435 42.059 -0.136 0.000 1.268 48 L HN 0.912 nan 8.230 nan 0.000 0.428 49 E N 2.677 122.849 120.200 -0.046 0.000 2.207 49 E HA 0.495 4.847 4.350 0.004 0.000 0.250 49 E C -1.446 175.117 176.600 -0.062 0.000 0.890 49 E CA -0.166 56.273 56.400 0.065 0.000 0.749 49 E CB 0.678 30.494 29.700 0.194 0.000 1.193 49 E HN 0.426 nan 8.360 nan 0.000 0.423 50 L N 3.102 124.264 121.223 -0.101 0.000 2.295 50 L HA 0.679 5.022 4.340 0.004 0.000 0.285 50 L C 0.810 177.550 176.870 -0.217 0.000 1.035 50 L CA -1.195 53.489 54.840 -0.261 0.000 0.806 50 L CB 1.922 43.866 42.059 -0.192 0.000 1.214 50 L HN 0.573 nan 8.230 nan 0.000 0.426 51 G N 4.171 112.722 108.800 -0.415 0.000 2.338 51 G HA2 0.543 4.505 3.960 0.004 0.000 0.298 51 G HA3 0.543 4.505 3.960 0.004 0.000 0.298 51 G C -0.387 174.451 174.900 -0.104 0.000 1.140 51 G CA -0.434 44.599 45.100 -0.112 0.000 0.860 51 G HN 0.329 nan 8.290 nan 0.000 0.470 52 I N 4.326 124.862 120.570 -0.058 0.000 2.328 52 I HA 0.290 4.462 4.170 0.004 0.000 0.287 52 I C -1.766 174.357 176.117 0.011 0.000 1.012 52 I CA -2.516 58.744 61.300 -0.067 0.000 1.195 52 I CB 1.197 39.132 38.000 -0.108 0.000 1.350 52 I HN 0.341 nan 8.210 nan 0.000 0.464 53 P HA 0.487 nan 4.420 nan 0.000 0.276 53 P C -1.017 176.417 177.300 0.223 0.000 1.261 53 P CA -0.120 63.048 63.100 0.113 0.000 0.800 53 P CB 1.983 33.723 31.700 0.067 0.000 1.066 68 T N -1.991 112.600 114.554 0.062 0.000 3.257 68 T HA 0.672 5.025 4.350 0.004 0.000 0.176 68 T C 0.290 175.007 174.700 0.028 0.000 0.892 68 T CA 0.079 62.196 62.100 0.028 0.000 1.147 68 T CB -0.143 68.724 68.868 -0.002 0.000 1.840 68 T HN 0.240 nan 8.240 nan 0.000 0.375 69 L N 1.177 122.434 121.223 0.057 0.000 2.342 69 L HA 0.589 4.931 4.340 0.004 0.000 0.271 69 L C 1.118 178.047 176.870 0.099 0.000 1.008 69 L CA -1.029 53.846 54.840 0.059 0.000 0.818 69 L CB 2.345 44.428 42.059 0.039 0.000 1.296 69 L HN 0.288 nan 8.230 nan 0.000 0.427 70 R N 1.466 122.006 120.500 0.066 0.000 2.325 70 R HA 0.164 4.507 4.340 0.004 0.000 0.214 70 R C 0.659 176.998 176.300 0.064 0.000 0.961 70 R CA 0.645 56.780 56.100 0.058 0.000 1.086 70 R CB 0.141 30.463 30.300 0.037 0.000 1.037 70 R HN 0.770 nan 8.270 nan 0.000 0.493 71 A N -0.835 122.042 122.820 0.095 0.000 2.585 71 A HA 0.142 4.465 4.320 0.004 0.000 0.266 71 A C 0.645 178.328 177.584 0.165 0.000 1.178 71 A CA -0.473 51.620 52.037 0.094 0.000 0.966 71 A CB 0.094 19.139 19.000 0.075 0.000 1.170 71 A HN 0.389 nan 8.150 nan 0.000 0.558 72 F N 0.045 119.988 119.950 -0.012 0.000 2.490 72 F HA 0.448 4.978 4.527 0.004 0.000 0.280 72 F C 1.849 177.633 175.800 -0.026 0.000 1.030 72 F CA 0.804 58.792 58.000 -0.019 0.000 1.367 72 F CB 0.135 39.124 39.000 -0.018 0.000 1.131 72 F HN 0.123 nan 8.300 nan 0.000 0.632 73 A N 0.732 123.548 122.820 -0.007 0.000 2.411 73 A HA 0.653 4.975 4.320 0.004 0.000 0.251 73 A C 1.141 178.682 177.584 -0.072 0.000 1.317 73 A CA 0.368 52.340 52.037 -0.108 0.000 0.904 73 A CB -1.627 17.363 19.000 -0.016 0.000 0.993 73 A HN 0.314 nan 8.150 nan 0.000 0.504 74 A N -0.407 122.379 122.820 -0.056 0.000 2.262 74 A HA 0.628 4.951 4.320 0.004 0.000 0.275 74 A C 1.237 178.792 177.584 -0.047 0.000 1.402 74 A CA 0.531 52.550 52.037 -0.030 0.000 0.817 74 A CB -0.727 18.267 19.000 -0.009 0.000 1.271 74 A HN 2.220 nan 8.150 nan 0.000 0.520 75 G N -3.664 105.122 108.800 -0.025 0.000 2.710 75 G HA2 0.182 4.144 3.960 0.004 0.000 0.668 75 G HA3 0.182 4.144 3.960 0.004 0.000 0.668 75 G C -0.691 174.208 174.900 -0.002 0.000 1.320 75 G CA -0.394 44.695 45.100 -0.018 0.000 0.860 75 G HN 1.622 nan 8.290 nan 0.000 0.538 76 V N 1.648 121.568 119.914 0.009 0.000 2.370 76 V HA 0.626 4.748 4.120 0.004 0.000 0.279 76 V C 1.320 177.442 176.094 0.046 0.000 1.029 76 V CA 0.182 62.493 62.300 0.019 0.000 0.870 76 V CB 1.001 32.826 31.823 0.004 0.000 0.984 76 V HN 1.495 nan 8.190 nan 0.000 0.451 77 T N 3.389 117.977 114.554 0.057 0.000 2.855 77 T HA 0.155 4.507 4.350 0.004 0.000 0.314 77 T C -1.664 173.106 174.700 0.115 0.000 1.077 77 T CA -1.030 61.129 62.100 0.097 0.000 1.095 77 T CB 0.837 69.757 68.868 0.088 0.000 0.987 77 T HN 0.431 nan 8.240 nan 0.000 0.546 78 P HA -0.052 nan 4.420 nan 0.000 0.216 78 P C 1.731 179.184 177.300 0.256 0.000 1.150 78 P CA 1.548 64.762 63.100 0.189 0.000 0.837 78 P CB -0.319 31.521 31.700 0.233 0.000 0.786 79 A N -0.343 122.603 122.820 0.209 0.000 1.883 79 A HA -0.287 4.036 4.320 0.004 0.000 0.217 79 A C 2.265 179.940 177.584 0.152 0.000 1.186 79 A CA 1.741 53.891 52.037 0.188 0.000 0.624 79 A CB -1.401 17.663 19.000 0.107 0.000 0.822 79 A HN 0.194 nan 8.150 nan 0.000 0.444 80 Q N -1.154 118.703 119.800 0.095 0.000 2.124 80 Q HA -0.173 4.169 4.340 0.004 0.000 0.202 80 Q C 2.293 178.311 176.000 0.029 0.000 0.977 80 Q CA 1.569 57.405 55.803 0.055 0.000 0.850 80 Q CB -0.423 28.336 28.738 0.034 0.000 0.901 80 Q HN 0.791 nan 8.270 nan 0.000 0.429 81 C N -0.440 118.859 119.300 -0.002 0.000 2.453 81 C HA -0.107 4.355 4.460 0.004 0.000 0.277 81 C C 2.218 177.119 174.990 -0.148 0.000 1.262 81 C CA 0.469 59.417 59.018 -0.117 0.000 1.718 81 C CB -1.019 26.587 27.740 -0.223 0.000 2.031 81 C HN 0.463 nan 8.230 nan 0.000 0.480 82 F N 1.027 120.958 119.950 -0.031 0.000 2.365 82 F HA -0.102 4.431 4.527 0.011 0.000 0.300 82 F C 2.458 178.230 175.800 -0.046 0.000 1.090 82 F CA 1.659 59.625 58.000 -0.056 0.000 1.408 82 F CB -0.371 38.584 39.000 -0.075 0.000 1.060 82 F HN 0.356 nan 8.300 nan 0.000 0.534 83 E N 0.392 120.674 120.200 0.136 0.000 2.072 83 E HA -0.191 4.162 4.350 0.004 0.000 0.190 83 E C 2.191 178.811 176.600 0.034 0.000 0.982 83 E CA 1.024 57.467 56.400 0.071 0.000 0.803 83 E CB -0.039 29.692 29.700 0.053 0.000 0.755 83 E HN 0.362 nan 8.360 nan 0.000 0.453 84 M N 0.087 119.693 119.600 0.010 0.000 2.086 84 M HA -0.161 4.322 4.480 0.004 0.000 0.261 84 M C 2.159 178.450 176.300 -0.014 0.000 1.067 84 M CA 0.895 56.187 55.300 -0.012 0.000 1.116 84 M CB -0.199 32.379 32.600 -0.037 0.000 1.348 84 M HN 0.188 nan 8.290 nan 0.000 0.407 85 L N 0.522 121.728 121.223 -0.029 0.000 2.043 85 L HA -0.188 4.155 4.340 0.004 0.000 0.212 85 L C 2.765 179.640 176.870 0.008 0.000 1.075 85 L CA 2.195 57.018 54.840 -0.028 0.000 0.752 85 L CB -1.537 40.490 42.059 -0.053 0.000 0.891 85 L HN 0.284 nan 8.230 nan 0.000 0.432 86 A N -0.945 121.892 122.820 0.029 0.000 1.873 86 A HA -0.152 4.171 4.320 0.004 0.000 0.215 86 A C 2.322 179.912 177.584 0.010 0.000 1.186 86 A CA 1.514 53.565 52.037 0.023 0.000 0.616 86 A CB -0.684 18.332 19.000 0.027 0.000 0.823 86 A HN 0.394 nan 8.150 nan 0.000 0.442 87 L N -0.416 120.812 121.223 0.009 0.000 2.046 87 L HA -0.198 4.145 4.340 0.004 0.000 0.208 87 L C 2.495 179.372 176.870 0.012 0.000 1.077 87 L CA 1.292 56.133 54.840 0.002 0.000 0.747 87 L CB -0.603 41.457 42.059 0.003 0.000 0.896 87 L HN 0.381 nan 8.230 nan 0.000 0.432 88 I N -0.383 120.206 120.570 0.032 0.000 2.179 88 I HA -0.301 3.872 4.170 0.004 0.000 0.242 88 I C 2.838 179.012 176.117 0.095 0.000 1.088 88 I CA 1.137 62.492 61.300 0.092 0.000 1.357 88 I CB -0.314 37.713 38.000 0.046 0.000 1.051 88 I HN 0.235 nan 8.210 nan 0.000 0.409 89 R N 1.294 121.816 120.500 0.036 0.000 2.083 89 R HA -0.263 4.079 4.340 0.004 0.000 0.237 89 R C 2.307 178.606 176.300 -0.002 0.000 1.137 89 R CA 1.914 58.026 56.100 0.020 0.000 0.951 89 R CB -0.542 29.761 30.300 0.005 0.000 0.851 89 R HN 0.250 nan 8.270 nan 0.000 0.434 90 Q N 0.634 120.422 119.800 -0.020 0.000 2.112 90 Q HA -0.166 4.177 4.340 0.004 0.000 0.206 90 Q C 1.406 177.346 176.000 -0.101 0.000 0.987 90 Q CA 2.278 58.052 55.803 -0.047 0.000 0.858 90 Q CB 0.004 28.718 28.738 -0.041 0.000 0.905 90 Q HN 0.402 nan 8.270 nan 0.000 0.420 91 K N -1.003 119.296 120.400 -0.170 0.000 2.296 91 K HA -0.019 4.304 4.320 0.004 0.000 0.200 91 K C 0.019 176.229 176.600 -0.650 0.000 1.048 91 K CA 0.621 56.663 56.287 -0.409 0.000 0.966 91 K CB 0.262 32.436 32.500 -0.543 0.000 0.754 91 K HN 0.358 nan 8.250 nan 0.000 0.466 92 H N 0.078 119.128 119.070 -0.034 0.000 2.448 92 H HA 0.177 4.736 4.556 0.004 0.000 0.237 92 H C -2.247 173.052 175.328 -0.048 0.000 1.391 92 H CA -1.821 54.202 56.048 -0.042 0.000 1.477 92 H CB 1.364 31.098 29.762 -0.048 0.000 1.520 92 H HN -0.060 nan 8.280 nan 0.000 0.502 93 P HA -0.079 nan 4.420 nan 0.000 0.218 93 P C 1.427 178.718 177.300 -0.015 0.000 1.149 93 P CA 1.175 64.271 63.100 -0.006 0.000 0.817 93 P CB 0.479 32.167 31.700 -0.020 0.000 0.785 94 T N -1.068 113.478 114.554 -0.012 0.000 3.051 94 T HA 0.142 4.494 4.350 0.004 0.000 0.255 94 T C 0.827 175.478 174.700 -0.081 0.000 1.085 94 T CA -0.227 61.848 62.100 -0.041 0.000 1.109 94 T CB -0.371 68.480 68.868 -0.030 0.000 0.921 94 T HN 0.011 nan 8.240 nan 0.000 0.488 95 I N 3.457 123.985 120.570 -0.069 0.000 2.517 95 I HA 0.202 4.374 4.170 0.004 0.000 0.285 95 I C -2.439 173.556 176.117 -0.204 0.000 1.106 95 I CA -2.645 58.576 61.300 -0.132 0.000 1.402 95 I CB 1.118 39.050 38.000 -0.113 0.000 1.399 95 I HN -0.063 nan 8.210 nan 0.000 0.535 96 P HA 0.139 nan 4.420 nan 0.000 0.264 96 P C -1.010 176.081 177.300 -0.348 0.000 1.193 96 P CA 0.396 63.162 63.100 -0.557 0.000 0.763 96 P CB 0.281 31.336 31.700 -1.075 0.000 0.810 97 I N 2.927 123.365 120.570 -0.219 0.000 2.410 97 I HA 0.478 4.651 4.170 0.004 0.000 0.286 97 I C 0.624 176.779 176.117 0.062 0.000 1.009 97 I CA -0.359 60.898 61.300 -0.072 0.000 1.111 97 I CB 2.030 39.995 38.000 -0.058 0.000 1.262 97 I HN 0.347 nan 8.210 nan 0.000 0.443 98 G N 6.933 115.819 108.800 0.144 0.000 2.452 98 G HA2 0.737 4.700 3.960 0.004 0.000 0.324 98 G HA3 0.737 4.700 3.960 0.004 0.000 0.324 98 G C -0.907 174.076 174.900 0.139 0.000 1.214 98 G CA -0.522 44.731 45.100 0.255 0.000 0.947 98 G HN 0.382 nan 8.290 nan 0.000 0.478 99 L N 1.193 122.481 121.223 0.107 0.000 2.344 99 L HA 0.598 4.940 4.340 0.004 0.000 0.272 99 L C -0.350 176.551 176.870 0.052 0.000 1.035 99 L CA -0.915 53.951 54.840 0.044 0.000 0.807 99 L CB 2.046 44.111 42.059 0.009 0.000 1.237 99 L HN 0.219 nan 8.230 nan 0.000 0.442 100 L N 3.653 124.896 121.223 0.033 0.000 2.376 100 L HA 0.588 4.930 4.340 0.004 0.000 0.275 100 L C -0.903 175.903 176.870 -0.107 0.000 0.987 100 L CA -0.288 54.547 54.840 -0.009 0.000 0.828 100 L CB 1.599 43.736 42.059 0.129 0.000 1.249 100 L HN 0.750 nan 8.230 nan 0.000 0.409 101 M N 2.366 121.816 119.600 -0.249 0.000 3.419 101 M HA 0.478 4.961 4.480 0.004 0.000 0.287 101 M C -1.775 174.213 176.300 -0.521 0.000 1.333 101 M CA -0.688 54.404 55.300 -0.347 0.000 0.843 101 M CB 1.413 33.886 32.600 -0.212 0.000 1.686 101 M HN 0.126 nan 8.290 nan 0.000 0.491 102 Y N -0.130 120.088 120.300 -0.136 0.000 2.419 102 Y HA 0.696 5.248 4.550 0.003 0.000 0.328 102 Y C 1.376 177.118 175.900 -0.262 0.000 1.162 102 Y CA -0.407 57.601 58.100 -0.153 0.000 1.174 102 Y CB 1.838 40.264 38.460 -0.058 0.000 1.228 102 Y HN 0.915 nan 8.280 nan 0.000 0.473 103 A N 1.822 124.576 122.820 -0.111 0.000 1.997 103 A HA -0.282 4.040 4.320 0.004 0.000 0.221 103 A C 1.863 179.203 177.584 -0.407 0.000 1.172 103 A CA 2.206 54.006 52.037 -0.395 0.000 0.645 103 A CB -0.844 17.978 19.000 -0.296 0.000 0.813 103 A HN 0.992 nan 8.150 nan 0.000 0.454 104 N N -0.450 118.220 118.700 -0.050 0.000 2.058 104 N HA -0.268 4.475 4.740 0.004 0.000 0.200 104 N C 1.652 177.016 175.510 -0.242 0.000 1.033 104 N CA 1.905 54.989 53.050 0.056 0.000 0.880 104 N CB -0.477 38.147 38.487 0.228 0.000 1.069 104 N HN 0.454 nan 8.380 nan 0.000 0.461 105 L N 1.793 122.679 121.223 -0.562 0.000 2.127 105 L HA -0.096 4.247 4.340 0.004 0.000 0.211 105 L C 2.151 178.661 176.870 -0.600 0.000 1.089 105 L CA 1.261 55.600 54.840 -0.835 0.000 0.757 105 L CB -0.477 41.122 42.059 -0.766 0.000 0.899 105 L HN -0.021 nan 8.230 nan 0.000 0.434 106 V N -0.834 118.652 119.914 -0.714 0.000 2.358 106 V HA -0.274 3.848 4.120 0.004 0.000 0.246 106 V C 2.299 178.229 176.094 -0.273 0.000 1.047 106 V CA 2.081 63.954 62.300 -0.713 0.000 1.035 106 V CB -0.785 30.624 31.823 -0.689 0.000 0.658 106 V HN 0.375 nan 8.190 nan 0.000 0.452 107 F N 0.603 120.507 119.950 -0.076 0.000 2.146 107 F HA -0.168 4.359 4.527 0.001 0.000 0.298 107 F C 2.483 178.272 175.800 -0.020 0.000 1.096 107 F CA 1.625 59.619 58.000 -0.011 0.000 1.275 107 F CB -0.502 38.518 39.000 0.032 0.000 1.008 107 F HN 0.221 nan 8.300 nan 0.000 0.480 108 N N 1.440 120.215 118.700 0.126 0.000 2.060 108 N HA -0.263 4.479 4.740 0.004 0.000 0.195 108 N C 1.154 176.711 175.510 0.077 0.000 1.028 108 N CA 1.872 54.975 53.050 0.088 0.000 0.861 108 N CB -0.249 38.239 38.487 0.001 0.000 1.029 108 N HN 0.336 nan 8.380 nan 0.000 0.428 109 K N -1.223 119.208 120.400 0.051 0.000 2.593 109 K HA 0.383 4.706 4.320 0.004 0.000 0.208 109 K C 0.079 176.728 176.600 0.081 0.000 1.051 109 K CA -0.064 56.263 56.287 0.067 0.000 1.111 109 K CB 0.166 32.708 32.500 0.070 0.000 0.849 109 K HN 0.161 nan 8.250 nan 0.000 0.479 110 G N 1.420 110.280 108.800 0.100 0.000 2.764 110 G HA2 -0.228 3.735 3.960 0.004 0.000 0.686 110 G HA3 -0.228 3.735 3.960 0.004 0.000 0.686 110 G C 0.297 175.274 174.900 0.129 0.000 1.258 110 G CA -0.376 44.789 45.100 0.109 0.000 0.846 110 G HN 0.188 nan 8.290 nan 0.000 0.596 111 I N 0.555 121.199 120.570 0.125 0.000 2.090 111 I HA -0.148 4.024 4.170 0.004 0.000 0.236 111 I C 2.516 178.800 176.117 0.278 0.000 1.064 111 I CA 1.763 63.153 61.300 0.150 0.000 1.324 111 I CB -0.234 37.749 38.000 -0.028 0.000 1.044 111 I HN 0.793 nan 8.210 nan 0.000 0.399 112 D N 0.743 121.248 120.400 0.176 0.000 2.178 112 D HA -0.258 4.384 4.640 0.004 0.000 0.201 112 D C 1.999 178.354 176.300 0.092 0.000 0.980 112 D CA 1.299 55.419 54.000 0.201 0.000 0.842 112 D CB 0.077 40.981 40.800 0.173 0.000 0.948 112 D HN 0.423 nan 8.370 nan 0.000 0.472 113 E N -1.008 119.233 120.200 0.067 0.000 2.208 113 E HA -0.146 4.207 4.350 0.004 0.000 0.193 113 E C 1.947 178.495 176.600 -0.087 0.000 0.988 113 E CA 0.307 56.694 56.400 -0.021 0.000 0.828 113 E CB -0.186 29.517 29.700 0.005 0.000 0.763 113 E HN 0.307 nan 8.360 nan 0.000 0.478 114 F N -0.334 119.536 119.950 -0.132 0.000 2.187 114 F HA -0.104 4.423 4.527 0.001 0.000 0.295 114 F C 1.418 177.042 175.800 -0.293 0.000 1.091 114 F CA 1.069 58.942 58.000 -0.212 0.000 1.308 114 F CB -0.136 38.747 39.000 -0.194 0.000 1.030 114 F HN 0.004 nan 8.300 nan 0.000 0.487 115 Y N 0.192 120.377 120.300 -0.192 0.000 2.373 115 Y HA 0.016 4.567 4.550 0.003 0.000 0.293 115 Y C 2.493 178.007 175.900 -0.644 0.000 1.129 115 Y CA 1.005 58.922 58.100 -0.305 0.000 1.226 115 Y CB -0.848 37.598 38.460 -0.024 0.000 1.000 115 Y HN 0.181 nan 8.280 nan 0.000 0.549 116 A N -0.441 121.913 122.820 -0.775 0.000 1.929 116 A HA -0.208 4.114 4.320 0.004 0.000 0.216 116 A C 2.060 179.389 177.584 -0.425 0.000 1.176 116 A CA 1.540 53.106 52.037 -0.785 0.000 0.628 116 A CB -0.546 18.154 19.000 -0.500 0.000 0.816 116 A HN 0.383 nan 8.150 nan 0.000 0.444 117 Q N -0.424 119.068 119.800 -0.512 0.000 2.170 117 Q HA -0.134 4.208 4.340 0.004 0.000 0.203 117 Q C 1.824 177.504 176.000 -0.533 0.000 0.976 117 Q CA 2.191 57.613 55.803 -0.635 0.000 0.858 117 Q CB -0.842 27.274 28.738 -1.036 0.000 0.907 117 Q HN 0.635 nan 8.270 nan 0.000 0.433 118 C N 0.040 119.070 119.300 -0.451 0.000 2.475 118 C HA -0.003 4.460 4.460 0.004 0.000 0.279 118 C C 2.413 177.349 174.990 -0.090 0.000 1.322 118 C CA 0.743 59.648 59.018 -0.189 0.000 1.734 118 C CB -0.729 26.855 27.740 -0.260 0.000 2.005 118 C HN 0.691 nan 8.230 nan 0.000 0.495 119 E N 1.448 121.591 120.200 -0.095 0.000 2.106 119 E HA -0.245 4.107 4.350 0.004 0.000 0.192 119 E C 2.232 178.819 176.600 -0.021 0.000 0.984 119 E CA 1.067 57.466 56.400 -0.002 0.000 0.806 119 E CB -0.147 29.599 29.700 0.077 0.000 0.750 119 E HN 0.626 nan 8.360 nan 0.000 0.458 120 K N 0.217 120.573 120.400 -0.074 0.000 2.057 120 K HA -0.104 4.218 4.320 0.004 0.000 0.206 120 K C 1.981 178.555 176.600 -0.042 0.000 1.050 120 K CA 1.279 57.526 56.287 -0.066 0.000 0.935 120 K CB 0.070 32.499 32.500 -0.119 0.000 0.715 120 K HN 0.048 nan 8.250 nan 0.000 0.439 121 V N -0.024 119.869 119.914 -0.034 0.000 2.488 121 V HA -0.011 4.112 4.120 0.004 0.000 0.246 121 V C 1.448 177.551 176.094 0.016 0.000 1.046 121 V CA 1.657 63.970 62.300 0.021 0.000 1.053 121 V CB 0.077 31.975 31.823 0.126 0.000 0.679 121 V HN 0.773 nan 8.190 nan 0.000 0.458 122 G N 0.135 108.941 108.800 0.011 0.000 2.154 122 G HA2 -0.166 3.797 3.960 0.004 0.000 0.186 122 G HA3 -0.166 3.797 3.960 0.004 0.000 0.186 122 G C 0.223 175.130 174.900 0.012 0.000 1.000 122 G CA 0.049 45.155 45.100 0.010 0.000 0.664 122 G HN 1.074 nan 8.290 nan 0.000 0.513 123 V N -1.461 118.465 119.914 0.020 0.000 2.740 123 V HA 0.512 4.635 4.120 0.004 0.000 0.303 123 V C 0.971 177.103 176.094 0.063 0.000 1.054 123 V CA 0.796 63.113 62.300 0.027 0.000 1.106 123 V CB 1.292 33.128 31.823 0.021 0.000 0.957 123 V HN 0.144 nan 8.190 nan 0.000 0.486 124 D N 2.425 122.878 120.400 0.088 0.000 2.327 124 D HA 0.121 4.764 4.640 0.004 0.000 0.205 124 D C 0.800 177.271 176.300 0.285 0.000 0.989 124 D CA 1.301 55.397 54.000 0.161 0.000 0.873 124 D CB 0.742 41.589 40.800 0.079 0.000 0.955 124 D HN 0.901 nan 8.370 nan 0.000 0.515 125 S N -0.592 115.276 115.700 0.279 0.000 2.565 125 S HA 0.561 5.034 4.470 0.004 0.000 0.269 125 S C -1.102 173.600 174.600 0.171 0.000 1.153 125 S CA -0.849 57.492 58.200 0.234 0.000 0.835 125 S CB 2.425 65.784 63.200 0.266 0.000 1.122 125 S HN -0.160 nan 8.310 nan 0.000 0.462 126 V N 1.608 121.594 119.914 0.121 0.000 2.760 126 V HA 0.696 4.818 4.120 0.004 0.000 0.309 126 V C -1.466 174.615 176.094 -0.022 0.000 1.077 126 V CA -0.631 61.728 62.300 0.098 0.000 0.910 126 V CB 1.612 33.553 31.823 0.198 0.000 1.008 126 V HN 0.948 nan 8.190 nan 0.000 0.424 127 L N 6.056 127.241 121.223 -0.063 0.000 2.342 127 L HA 0.655 4.998 4.340 0.004 0.000 0.276 127 L C -0.502 176.241 176.870 -0.212 0.000 0.997 127 L CA -0.174 54.563 54.840 -0.171 0.000 0.838 127 L CB 1.692 43.671 42.059 -0.134 0.000 1.224 127 L HN 0.468 nan 8.230 nan 0.000 0.416 128 V N 6.561 126.316 119.914 -0.265 0.000 2.339 128 V HA 0.362 4.484 4.120 0.004 0.000 0.261 128 V C 1.574 177.510 176.094 -0.265 0.000 1.058 128 V CA 0.231 62.340 62.300 -0.318 0.000 0.897 128 V CB -0.014 31.515 31.823 -0.489 0.000 1.052 128 V HN 0.982 nan 8.190 nan 0.000 0.480 129 A N 4.556 127.203 122.820 -0.287 0.000 1.892 129 A HA -0.190 4.133 4.320 0.004 0.000 0.218 129 A C 1.490 179.067 177.584 -0.011 0.000 1.188 129 A CA 2.036 53.951 52.037 -0.203 0.000 0.631 129 A CB -0.341 18.431 19.000 -0.380 0.000 0.822 129 A HN 0.916 nan 8.150 nan 0.000 0.447 130 D N -0.681 119.790 120.400 0.118 0.000 3.060 130 D HA 0.331 4.974 4.640 0.004 0.000 0.245 130 D C -0.574 175.741 176.300 0.025 0.000 1.274 130 D CA -0.203 53.875 54.000 0.129 0.000 0.864 130 D CB -0.156 40.769 40.800 0.208 0.000 1.073 130 D HN 0.037 nan 8.370 nan 0.000 0.473 131 V N 0.883 120.776 119.914 -0.035 0.000 2.532 131 V HA 0.294 4.416 4.120 0.004 0.000 0.294 131 V C -2.301 173.813 176.094 0.032 0.000 1.036 131 V CA -1.548 60.724 62.300 -0.047 0.000 0.876 131 V CB 2.053 33.708 31.823 -0.279 0.000 1.012 131 V HN 0.034 nan 8.190 nan 0.000 0.432 132 P HA 0.107 nan 4.420 nan 0.000 0.267 132 P C 1.085 178.446 177.300 0.101 0.000 1.200 132 P CA -0.058 63.086 63.100 0.074 0.000 0.772 132 P CB 0.855 32.591 31.700 0.061 0.000 0.855 133 V N 1.699 121.653 119.914 0.066 0.000 2.594 133 V HA -0.231 3.891 4.120 0.004 0.000 0.253 133 V C 1.787 177.909 176.094 0.048 0.000 1.069 133 V CA 1.821 64.112 62.300 -0.016 0.000 1.082 133 V CB -1.135 30.583 31.823 -0.175 0.000 0.680 133 V HN 0.539 nan 8.190 nan 0.000 0.469 134 E N 0.846 121.078 120.200 0.054 0.000 2.077 134 E HA -0.172 4.181 4.350 0.004 0.000 0.193 134 E C 1.280 177.933 176.600 0.088 0.000 0.989 134 E CA 1.067 57.508 56.400 0.068 0.000 0.800 134 E CB -0.227 29.500 29.700 0.045 0.000 0.746 134 E HN 0.650 nan 8.360 nan 0.000 0.452 135 E N -0.508 119.758 120.200 0.109 0.000 2.947 135 E HA 0.170 4.522 4.350 0.004 0.000 0.229 135 E C -0.183 176.555 176.600 0.230 0.000 1.158 135 E CA -0.056 56.430 56.400 0.144 0.000 1.441 135 E CB 0.616 30.403 29.700 0.144 0.000 1.414 135 E HN 0.157 nan 8.360 nan 0.000 0.432 136 S N -1.365 114.465 115.700 0.218 0.000 2.559 136 S HA 0.320 4.793 4.470 0.004 0.000 0.226 136 S C 1.862 176.624 174.600 0.270 0.000 1.000 136 S CA 0.106 58.519 58.200 0.355 0.000 0.948 136 S CB 0.575 64.017 63.200 0.405 0.000 0.870 136 S HN 0.259 nan 8.310 nan 0.000 0.497 137 A N 4.093 126.975 122.820 0.104 0.000 1.869 137 A HA -0.013 4.309 4.320 0.004 0.000 0.218 137 A C 0.408 177.990 177.584 -0.004 0.000 1.203 137 A CA 1.940 53.973 52.037 -0.007 0.000 0.638 137 A CB -1.917 17.064 19.000 -0.030 0.000 0.831 137 A HN 0.602 nan 8.150 nan 0.000 0.450 138 P HA -0.145 nan 4.420 nan 0.000 0.219 138 P C 1.079 178.210 177.300 -0.282 0.000 1.146 138 P CA 1.110 64.119 63.100 -0.152 0.000 0.808 138 P CB -0.235 31.351 31.700 -0.191 0.000 0.779 139 F N 0.325 120.268 119.950 -0.011 0.000 2.219 139 F HA 0.087 4.617 4.527 0.005 0.000 0.294 139 F C 2.840 178.489 175.800 -0.252 0.000 1.086 139 F CA 0.907 58.847 58.000 -0.100 0.000 1.330 139 F CB -0.737 38.290 39.000 0.046 0.000 1.047 139 F HN -0.260 nan 8.300 nan 0.000 0.495 140 R N 0.251 120.791 120.500 0.067 0.000 2.073 140 R HA -0.168 4.174 4.340 0.004 0.000 0.234 140 R C 2.153 178.389 176.300 -0.107 0.000 1.134 140 R CA 1.624 57.724 56.100 -0.001 0.000 0.952 140 R CB -0.583 29.724 30.300 0.012 0.000 0.850 140 R HN 0.399 nan 8.270 nan 0.000 0.433 141 Q N 0.080 119.810 119.800 -0.116 0.000 2.061 141 Q HA -0.144 4.198 4.340 0.004 0.000 0.204 141 Q C 2.222 178.137 176.000 -0.142 0.000 0.984 141 Q CA 1.713 57.447 55.803 -0.116 0.000 0.846 141 Q CB -0.210 28.469 28.738 -0.099 0.000 0.902 141 Q HN 0.362 nan 8.270 nan 0.000 0.421 142 A N 0.953 123.644 122.820 -0.214 0.000 1.972 142 A HA -0.088 4.234 4.320 0.004 0.000 0.219 142 A C 2.242 179.698 177.584 -0.213 0.000 1.169 142 A CA 1.543 53.472 52.037 -0.181 0.000 0.635 142 A CB -0.632 18.228 19.000 -0.234 0.000 0.810 142 A HN 0.399 nan 8.150 nan 0.000 0.446 143 A N -0.152 122.364 122.820 -0.507 0.000 1.854 143 A HA 0.051 4.374 4.320 0.004 0.000 0.214 143 A C 2.124 179.700 177.584 -0.013 0.000 1.192 143 A CA 1.291 53.177 52.037 -0.252 0.000 0.611 143 A CB -0.625 18.239 19.000 -0.227 0.000 0.832 143 A HN 0.434 nan 8.150 nan 0.000 0.442 144 L N -0.764 120.429 121.223 -0.051 0.000 2.079 144 L HA -0.194 4.149 4.340 0.004 0.000 0.210 144 L C 2.783 179.629 176.870 -0.040 0.000 1.081 144 L CA 1.726 56.554 54.840 -0.019 0.000 0.752 144 L CB -0.505 41.537 42.059 -0.029 0.000 0.896 144 L HN 0.487 nan 8.230 nan 0.000 0.433 145 R N -0.099 120.345 120.500 -0.092 0.000 2.120 145 R HA -0.169 4.174 4.340 0.004 0.000 0.234 145 R C 0.879 176.980 176.300 -0.331 0.000 1.123 145 R CA 1.442 57.410 56.100 -0.220 0.000 0.975 145 R CB -0.066 30.052 30.300 -0.304 0.000 0.866 145 R HN 0.466 nan 8.270 nan 0.000 0.446 146 H N 0.039 119.117 119.070 0.014 0.000 2.469 146 H HA 0.297 4.855 4.556 0.003 0.000 0.286 146 H C -0.352 175.003 175.328 0.045 0.000 1.106 146 H CA -0.223 55.847 56.048 0.036 0.000 1.055 146 H CB 0.414 30.216 29.762 0.066 0.000 1.618 146 H HN 0.241 nan 8.280 nan 0.000 0.559 147 N N -0.144 118.616 118.700 0.099 0.000 2.708 147 N HA -0.164 4.578 4.740 0.004 0.000 0.251 147 N C -0.606 174.977 175.510 0.120 0.000 1.123 147 N CA 0.671 53.774 53.050 0.090 0.000 0.739 147 N CB -1.317 37.215 38.487 0.075 0.000 1.113 147 N HN 0.160 nan 8.380 nan 0.000 0.561 148 V N 0.510 120.517 119.914 0.155 0.000 2.617 148 V HA 0.636 4.759 4.120 0.004 0.000 0.298 148 V C 0.791 176.970 176.094 0.141 0.000 1.048 148 V CA -0.707 61.701 62.300 0.179 0.000 0.964 148 V CB 1.844 33.837 31.823 0.283 0.000 1.004 148 V HN 0.304 nan 8.190 nan 0.000 0.466 149 A N 6.862 129.764 122.820 0.137 0.000 2.276 149 A HA 0.676 4.998 4.320 0.004 0.000 0.300 149 A C -2.328 175.257 177.584 0.001 0.000 1.235 149 A CA -1.587 50.492 52.037 0.070 0.000 0.867 149 A CB 0.289 19.327 19.000 0.063 0.000 1.137 149 A HN 0.619 nan 8.150 nan 0.000 0.527 150 P HA 0.306 nan 4.420 nan 0.000 0.281 150 P C -0.770 176.256 177.300 -0.456 0.000 1.252 150 P CA 0.035 63.009 63.100 -0.210 0.000 0.778 150 P CB 1.114 32.743 31.700 -0.119 0.000 0.895 151 I N 4.021 124.209 120.570 -0.636 0.000 2.441 151 I HA 0.435 4.607 4.170 0.004 0.000 0.295 151 I C 0.210 175.832 176.117 -0.825 0.000 0.994 151 I CA -0.772 60.146 61.300 -0.637 0.000 1.144 151 I CB 0.706 38.400 38.000 -0.511 0.000 1.314 151 I HN 0.229 nan 8.210 nan 0.000 0.445 152 F N 4.714 124.622 119.950 -0.069 0.000 2.561 152 F HA 0.576 5.105 4.527 0.004 0.000 0.321 152 F C 0.350 176.163 175.800 0.022 0.000 1.065 152 F CA -0.772 57.218 58.000 -0.017 0.000 0.934 152 F CB 1.506 40.519 39.000 0.022 0.000 1.215 152 F HN 0.159 nan 8.300 nan 0.000 0.471 153 I N 1.723 122.418 120.570 0.209 0.000 2.440 153 I HA 0.273 4.446 4.170 0.004 0.000 0.294 153 I C -0.577 175.646 176.117 0.176 0.000 0.995 153 I CA -0.471 60.938 61.300 0.181 0.000 1.306 153 I CB 1.235 39.269 38.000 0.057 0.000 1.407 153 I HN 0.504 nan 8.210 nan 0.000 0.501 154 C N 9.051 128.465 119.300 0.191 0.000 2.321 154 C HA 0.521 4.984 4.460 0.004 0.000 0.323 154 C C -2.239 172.817 174.990 0.110 0.000 1.191 154 C CA -1.979 57.115 59.018 0.127 0.000 1.455 154 C CB 0.353 28.162 27.740 0.114 0.000 2.083 154 C HN 0.526 nan 8.230 nan 0.000 0.442 155 P HA 0.255 nan 4.420 nan 0.000 0.274 155 P C -2.213 175.112 177.300 0.041 0.000 1.231 155 P CA -1.011 62.118 63.100 0.048 0.000 0.790 155 P CB 0.855 32.569 31.700 0.022 0.000 0.951 156 P HA -0.099 nan 4.420 nan 0.000 0.234 156 P C 0.544 177.850 177.300 0.010 0.000 1.167 156 P CA 1.120 64.235 63.100 0.026 0.000 0.763 156 P CB -0.095 31.618 31.700 0.022 0.000 0.835 157 N N -0.622 118.081 118.700 0.005 0.000 2.275 157 N HA 0.154 4.896 4.740 0.004 0.000 0.236 157 N C 0.051 175.562 175.510 0.003 0.000 1.154 157 N CA -0.509 52.537 53.050 -0.006 0.000 0.866 157 N CB -0.053 38.427 38.487 -0.011 0.000 1.093 157 N HN -0.130 nan 8.380 nan 0.000 0.515 158 A N 1.216 124.046 122.820 0.017 0.000 2.425 158 A HA 0.252 4.574 4.320 0.004 0.000 0.249 158 A C 0.384 177.985 177.584 0.028 0.000 1.084 158 A CA -0.443 51.608 52.037 0.023 0.000 0.781 158 A CB 0.231 19.252 19.000 0.035 0.000 1.019 158 A HN 0.541 nan 8.150 nan 0.000 0.490 159 D N 1.259 121.671 120.400 0.020 0.000 2.387 159 D HA 0.052 4.694 4.640 0.004 0.000 0.251 159 D C 0.275 176.602 176.300 0.046 0.000 1.141 159 D CA -0.267 53.749 54.000 0.026 0.000 0.987 159 D CB 0.638 41.444 40.800 0.010 0.000 1.116 159 D HN 0.514 nan 8.370 nan 0.000 0.491 160 D N -0.214 120.224 120.400 0.063 0.000 2.158 160 D HA -0.193 4.450 4.640 0.004 0.000 0.197 160 D C 1.061 177.373 176.300 0.021 0.000 0.995 160 D CA 1.534 55.593 54.000 0.100 0.000 0.846 160 D CB 0.106 40.969 40.800 0.104 0.000 0.941 160 D HN 0.389 nan 8.370 nan 0.000 0.456 161 D N -0.728 119.659 120.400 -0.021 0.000 2.087 161 D HA -0.154 4.489 4.640 0.004 0.000 0.192 161 D C 1.840 178.079 176.300 -0.101 0.000 0.993 161 D CA 0.692 54.648 54.000 -0.073 0.000 0.828 161 D CB -0.249 40.517 40.800 -0.058 0.000 0.968 161 D HN 0.129 nan 8.370 nan 0.000 0.448 162 L N 0.468 121.651 121.223 -0.067 0.000 2.079 162 L HA -0.127 4.216 4.340 0.004 0.000 0.210 162 L C 1.867 178.686 176.870 -0.085 0.000 1.081 162 L CA 1.462 56.251 54.840 -0.085 0.000 0.752 162 L CB -0.462 41.573 42.059 -0.040 0.000 0.896 162 L HN 0.142 nan 8.230 nan 0.000 0.433 163 L N -1.039 120.180 121.223 -0.008 0.000 2.046 163 L HA -0.219 4.124 4.340 0.004 0.000 0.208 163 L C 2.721 179.588 176.870 -0.004 0.000 1.077 163 L CA 1.361 56.244 54.840 0.070 0.000 0.747 163 L CB -0.470 41.733 42.059 0.239 0.000 0.896 163 L HN 0.239 nan 8.230 nan 0.000 0.432 164 R N -0.647 119.744 120.500 -0.183 0.000 2.115 164 R HA -0.135 4.208 4.340 0.004 0.000 0.230 164 R C 2.311 178.394 176.300 -0.361 0.000 1.111 164 R CA 0.996 56.866 56.100 -0.383 0.000 0.976 164 R CB -0.124 29.888 30.300 -0.480 0.000 0.870 164 R HN 0.500 nan 8.270 nan 0.000 0.445 165 Q N 0.541 120.093 119.800 -0.413 0.000 1.994 165 Q HA -0.101 4.241 4.340 0.004 0.000 0.198 165 Q C 2.344 177.863 176.000 -0.802 0.000 0.976 165 Q CA 1.566 56.908 55.803 -0.769 0.000 0.828 165 Q CB -0.180 28.148 28.738 -0.684 0.000 0.894 165 Q HN 0.434 nan 8.270 nan 0.000 0.432 166 I N -1.571 118.738 120.570 -0.435 0.000 2.335 166 I HA -0.188 3.984 4.170 0.004 0.000 0.251 166 I C 2.244 178.318 176.117 -0.071 0.000 1.129 166 I CA 1.480 62.644 61.300 -0.227 0.000 1.402 166 I CB -0.521 37.452 38.000 -0.045 0.000 1.069 166 I HN -0.004 nan 8.210 nan 0.000 0.424 167 A N 1.797 124.569 122.820 -0.079 0.000 1.929 167 A HA -0.144 4.178 4.320 0.004 0.000 0.216 167 A C 2.544 180.129 177.584 0.001 0.000 1.176 167 A CA 1.953 53.995 52.037 0.008 0.000 0.628 167 A CB -0.809 18.229 19.000 0.064 0.000 0.816 167 A HN 0.673 nan 8.150 nan 0.000 0.444 168 S N -1.712 113.933 115.700 -0.093 0.000 2.446 168 S HA -0.001 4.471 4.470 0.004 0.000 0.225 168 S C 1.837 176.566 174.600 0.215 0.000 1.016 168 S CA 0.684 58.889 58.200 0.008 0.000 0.943 168 S CB -0.675 62.490 63.200 -0.058 0.000 0.786 168 S HN 0.680 nan 8.310 nan 0.000 0.508 169 Y N 2.119 122.407 120.300 -0.020 0.000 2.230 169 Y HA 0.261 4.814 4.550 0.005 0.000 0.294 169 Y C 2.133 178.169 175.900 0.227 0.000 1.120 169 Y CA -0.398 57.725 58.100 0.040 0.000 1.129 169 Y CB -0.885 37.457 38.460 -0.197 0.000 1.040 169 Y HN 0.402 nan 8.280 nan 0.000 0.519 170 G N 1.278 110.370 108.800 0.486 0.000 2.614 170 G HA2 0.315 4.278 3.960 0.004 0.000 0.239 170 G HA3 0.315 4.278 3.960 0.004 0.000 0.239 170 G C -0.320 174.672 174.900 0.154 0.000 1.240 170 G CA -0.317 45.002 45.100 0.364 0.000 0.842 170 G HN 0.086 nan 8.290 nan 0.000 0.584 171 R N -0.582 119.945 120.500 0.044 0.000 2.855 171 R HA 0.661 5.003 4.340 0.004 0.000 0.266 171 R C 0.933 177.190 176.300 -0.072 0.000 1.034 171 R CA -0.071 56.046 56.100 0.028 0.000 0.944 171 R CB 0.785 31.118 30.300 0.055 0.000 1.219 171 R HN 1.325 nan 8.270 nan 0.000 0.474 172 G N 0.545 109.348 108.800 0.005 0.000 5.266 172 G HA2 -0.361 3.602 3.960 0.004 0.000 0.262 172 G HA3 -0.361 3.602 3.960 0.004 0.000 0.262 172 G C -0.509 174.412 174.900 0.035 0.000 1.359 172 G CA 1.186 46.239 45.100 -0.079 0.000 0.955 172 G HN 0.800 nan 8.290 nan 0.000 0.754 173 Y N -0.964 119.231 120.300 -0.175 0.000 2.624 173 Y HA 0.689 5.241 4.550 0.004 0.000 0.334 173 Y C -0.351 175.543 175.900 -0.011 0.000 1.155 173 Y CA -0.199 57.889 58.100 -0.019 0.000 1.046 173 Y CB 0.938 39.429 38.460 0.052 0.000 1.316 173 Y HN 0.911 nan 8.280 nan 0.000 0.457 174 T N 0.448 115.048 114.554 0.076 0.000 2.855 174 T HA 0.423 4.776 4.350 0.004 0.000 0.281 174 T C -1.608 173.245 174.700 0.255 0.000 1.007 174 T CA -0.452 61.677 62.100 0.048 0.000 1.009 174 T CB 0.881 69.798 68.868 0.082 0.000 0.983 174 T HN 0.717 nan 8.240 nan 0.000 0.455 175 Y N 4.002 124.380 120.300 0.131 0.000 2.404 175 Y HA 0.530 5.083 4.550 0.005 0.000 0.344 175 Y C -0.599 175.380 175.900 0.131 0.000 0.995 175 Y CA -1.186 57.042 58.100 0.213 0.000 1.201 175 Y CB 0.665 39.230 38.460 0.175 0.000 1.151 175 Y HN 0.658 nan 8.280 nan 0.000 0.517 176 L N 8.057 129.248 121.223 -0.053 0.000 2.264 176 L HA 0.355 4.698 4.340 0.004 0.000 0.287 176 L C -1.093 175.780 176.870 0.004 0.000 1.039 176 L CA -0.541 54.307 54.840 0.014 0.000 0.829 176 L CB 0.416 42.462 42.059 -0.023 0.000 1.211 176 L HN 0.681 nan 8.230 nan 0.000 0.427 177 L N 3.700 125.025 121.223 0.170 0.000 2.439 177 L HA 0.337 4.679 4.340 0.004 0.000 0.269 177 L C 0.450 177.387 176.870 0.111 0.000 1.179 177 L CA 0.669 55.628 54.840 0.198 0.000 0.828 177 L CB 1.016 43.174 42.059 0.165 0.000 1.106 177 L HN 0.680 nan 8.230 nan 0.000 0.467 178 S N 3.485 119.275 115.700 0.151 0.000 2.592 178 S HA 0.215 4.687 4.470 0.004 0.000 0.271 178 S C 1.164 175.819 174.600 0.092 0.000 1.326 178 S CA -0.469 57.815 58.200 0.139 0.000 1.024 178 S CB 1.095 64.435 63.200 0.233 0.000 0.921 178 S HN 0.696 nan 8.310 nan 0.000 0.527 179 R N 1.668 122.213 120.500 0.074 0.000 2.211 179 R HA -0.161 4.181 4.340 0.004 0.000 0.240 179 R C 1.580 177.909 176.300 0.048 0.000 1.144 179 R CA 1.481 57.608 56.100 0.045 0.000 0.992 179 R CB -0.442 29.883 30.300 0.042 0.000 0.869 179 R HN 0.711 nan 8.270 nan 0.000 0.462 180 A N 0.092 122.981 122.820 0.115 0.000 2.276 180 A HA 0.212 4.535 4.320 0.004 0.000 0.212 180 A C 0.935 178.510 177.584 -0.015 0.000 1.230 180 A CA 0.367 52.502 52.037 0.163 0.000 0.844 180 A CB -0.433 18.767 19.000 0.333 0.000 0.860 180 A HN 0.467 nan 8.150 nan 0.000 0.486 191 L N 2.041 123.235 121.223 -0.049 0.000 2.334 191 L HA 0.604 4.947 4.340 0.004 0.000 0.270 191 L C -2.219 174.635 176.870 -0.028 0.000 1.018 191 L CA -2.466 52.325 54.840 -0.082 0.000 0.811 191 L CB 1.521 43.467 42.059 -0.188 0.000 1.271 191 L HN 0.397 nan 8.230 nan 0.000 0.443 192 P HA 0.012 nan 4.420 nan 0.000 0.268 192 P C 0.627 177.958 177.300 0.052 0.000 1.205 192 P CA -0.368 62.745 63.100 0.023 0.000 0.771 192 P CB 0.493 32.211 31.700 0.029 0.000 0.858 193 L N 2.462 123.710 121.223 0.041 0.000 2.127 193 L HA -0.195 4.147 4.340 0.004 0.000 0.211 193 L C 1.471 178.366 176.870 0.040 0.000 1.089 193 L CA 2.003 56.866 54.840 0.039 0.000 0.757 193 L CB -1.720 40.355 42.059 0.026 0.000 0.899 193 L HN 0.437 nan 8.230 nan 0.000 0.434 194 N N -1.032 117.693 118.700 0.041 0.000 2.149 194 N HA -0.225 4.518 4.740 0.004 0.000 0.188 194 N C 1.931 177.462 175.510 0.035 0.000 1.019 194 N CA 1.157 54.224 53.050 0.027 0.000 0.857 194 N CB -0.436 38.068 38.487 0.027 0.000 0.997 194 N HN 0.422 nan 8.380 nan 0.000 0.426 195 H N 0.631 119.685 119.070 -0.027 0.000 2.395 195 H HA 0.111 4.669 4.556 0.004 0.000 0.299 195 H C 1.885 177.185 175.328 -0.046 0.000 1.070 195 H CA 0.916 56.943 56.048 -0.035 0.000 1.356 195 H CB -0.123 29.623 29.762 -0.026 0.000 1.401 195 H HN 0.169 nan 8.280 nan 0.000 0.524 196 L N 0.782 122.091 121.223 0.143 0.000 2.027 196 L HA -0.159 4.183 4.340 0.004 0.000 0.206 196 L C 3.057 179.909 176.870 -0.030 0.000 1.074 196 L CA 1.360 56.245 54.840 0.075 0.000 0.745 196 L CB -0.513 41.590 42.059 0.075 0.000 0.898 196 L HN 0.183 nan 8.230 nan 0.000 0.433 197 V N -2.220 117.673 119.914 -0.035 0.000 2.469 197 V HA -0.261 3.862 4.120 0.004 0.000 0.251 197 V C 2.495 178.523 176.094 -0.109 0.000 1.064 197 V CA 1.720 63.983 62.300 -0.062 0.000 1.066 197 V CB -1.218 30.574 31.823 -0.052 0.000 0.667 197 V HN 0.332 nan 8.190 nan 0.000 0.461 198 A N 0.419 123.149 122.820 -0.151 0.000 1.873 198 A HA -0.091 4.231 4.320 0.004 0.000 0.215 198 A C 2.262 179.683 177.584 -0.272 0.000 1.186 198 A CA 1.773 53.688 52.037 -0.203 0.000 0.616 198 A CB -0.556 18.297 19.000 -0.245 0.000 0.823 198 A HN 0.491 nan 8.150 nan 0.000 0.442 199 K N 0.013 120.217 120.400 -0.327 0.000 2.097 199 K HA -0.022 4.300 4.320 0.004 0.000 0.206 199 K C 1.883 178.208 176.600 -0.459 0.000 1.049 199 K CA 1.048 57.057 56.287 -0.464 0.000 0.933 199 K CB -0.735 31.566 32.500 -0.333 0.000 0.717 199 K HN 0.554 nan 8.250 nan 0.000 0.442 200 L N 0.810 121.909 121.223 -0.206 0.000 2.046 200 L HA -0.156 4.186 4.340 0.004 0.000 0.208 200 L C 2.667 179.483 176.870 -0.090 0.000 1.077 200 L CA 1.303 56.091 54.840 -0.087 0.000 0.747 200 L CB -0.378 41.660 42.059 -0.034 0.000 0.896 200 L HN 0.174 nan 8.230 nan 0.000 0.432 201 K N 0.369 120.696 120.400 -0.123 0.000 2.097 201 K HA -0.242 4.081 4.320 0.004 0.000 0.205 201 K C 2.085 178.627 176.600 -0.096 0.000 1.050 201 K CA 1.490 57.721 56.287 -0.093 0.000 0.938 201 K CB 0.024 32.466 32.500 -0.096 0.000 0.718 201 K HN 0.284 nan 8.250 nan 0.000 0.442 202 E N -0.288 119.797 120.200 -0.191 0.000 2.110 202 E HA -0.202 4.151 4.350 0.004 0.000 0.193 202 E C 0.988 177.569 176.600 -0.032 0.000 0.988 202 E CA 1.167 57.457 56.400 -0.183 0.000 0.804 202 E CB -0.108 29.378 29.700 -0.356 0.000 0.745 202 E HN 0.552 nan 8.360 nan 0.000 0.458 203 Y N 0.126 120.406 120.300 -0.034 0.000 2.471 203 Y HA 0.118 4.671 4.550 0.004 0.000 0.286 203 Y C 0.117 176.004 175.900 -0.022 0.000 1.188 203 Y CA -0.488 57.593 58.100 -0.030 0.000 1.286 203 Y CB 0.168 38.605 38.460 -0.038 0.000 1.072 203 Y HN 0.035 nan 8.280 nan 0.000 0.517 204 N N 0.442 119.206 118.700 0.106 0.000 2.714 204 N HA -0.183 4.559 4.740 0.004 0.000 0.253 204 N C -0.484 175.065 175.510 0.066 0.000 1.024 204 N CA 0.542 53.630 53.050 0.064 0.000 0.726 204 N CB -0.922 37.602 38.487 0.061 0.000 0.908 204 N HN 0.422 nan 8.380 nan 0.000 0.542 205 A N -0.309 122.548 122.820 0.062 0.000 2.271 205 A HA 0.826 5.149 4.320 0.004 0.000 0.288 205 A C 0.849 178.454 177.584 0.035 0.000 1.094 205 A CA 0.029 52.101 52.037 0.059 0.000 0.828 205 A CB 0.572 19.611 19.000 0.065 0.000 1.091 205 A HN 0.596 nan 8.150 nan 0.000 0.493 206 A N 0.993 123.839 122.820 0.044 0.000 2.425 206 A HA 0.531 4.853 4.320 0.004 0.000 0.242 206 A C -2.326 175.253 177.584 -0.008 0.000 1.077 206 A CA -1.022 51.040 52.037 0.042 0.000 0.781 206 A CB -0.843 18.192 19.000 0.058 0.000 1.020 206 A HN 0.589 nan 8.150 nan 0.000 0.494 207 P HA 0.086 nan 4.420 nan 0.000 0.263 207 P C -2.429 174.797 177.300 -0.122 0.000 1.175 207 P CA -0.160 62.758 63.100 -0.303 0.000 0.761 207 P CB 0.162 31.259 31.700 -1.005 0.000 0.794 208 P HA 0.310 nan 4.420 nan 0.000 0.292 208 P C -1.153 176.132 177.300 -0.026 0.000 1.283 208 P CA -0.168 62.929 63.100 -0.006 0.000 0.835 208 P CB 1.233 32.921 31.700 -0.020 0.000 1.017 209 L N 2.277 123.499 121.223 -0.002 0.000 2.381 209 L HA 0.388 4.731 4.340 0.004 0.000 0.274 209 L C 0.691 177.424 176.870 -0.228 0.000 0.988 209 L CA -0.686 54.096 54.840 -0.098 0.000 0.824 209 L CB 2.101 44.063 42.059 -0.161 0.000 1.263 209 L HN 0.291 nan 8.230 nan 0.000 0.410 210 Q N 1.106 120.802 119.800 -0.173 0.000 2.327 210 Q HA 0.331 4.674 4.340 0.004 0.000 0.254 210 Q C 0.529 176.376 176.000 -0.255 0.000 0.952 210 Q CA 0.209 55.900 55.803 -0.187 0.000 0.884 210 Q CB 1.721 30.424 28.738 -0.060 0.000 1.224 210 Q HN 0.903 nan 8.270 nan 0.000 0.422 211 G N 1.954 110.588 108.800 -0.276 0.000 4.000 211 G HA2 0.086 4.049 3.960 0.004 0.000 0.260 211 G HA3 0.086 4.049 3.960 0.004 0.000 0.260 211 G C -0.832 174.201 174.900 0.222 0.000 1.047 211 G CA -0.112 44.931 45.100 -0.095 0.000 0.860 211 G HN 0.498 nan 8.290 nan 0.000 0.464 212 F N 1.571 121.562 119.950 0.069 0.000 2.427 212 F HA 0.533 5.062 4.527 0.004 0.000 0.348 212 F C 0.899 176.730 175.800 0.052 0.000 1.125 212 F CA 0.188 58.237 58.000 0.081 0.000 0.989 212 F CB 1.753 40.813 39.000 0.100 0.000 1.165 212 F HN 0.252 nan 8.300 nan 0.000 0.442 213 G N 5.487 113.986 108.800 -0.502 0.000 2.137 213 G HA2 -0.264 3.698 3.960 0.004 0.000 0.237 213 G HA3 -0.264 3.698 3.960 0.004 0.000 0.237 213 G C -0.224 174.615 174.900 -0.101 0.000 1.002 213 G CA 0.040 44.927 45.100 -0.355 0.000 0.702 213 G HN 0.656 nan 8.290 nan 0.000 0.515 214 I N 2.188 122.737 120.570 -0.035 0.000 2.287 214 I HA 0.382 4.554 4.170 0.004 0.000 0.290 214 I C 1.189 177.364 176.117 0.096 0.000 1.069 214 I CA 0.327 61.651 61.300 0.041 0.000 1.237 214 I CB 1.313 39.356 38.000 0.070 0.000 1.418 214 I HN 0.245 nan 8.210 nan 0.000 0.481 215 S N 3.441 119.199 115.700 0.097 0.000 2.780 215 S HA 0.595 5.067 4.470 0.004 0.000 0.248 215 S C 0.206 174.921 174.600 0.192 0.000 1.036 215 S CA -0.426 57.890 58.200 0.194 0.000 1.061 215 S CB 0.693 63.968 63.200 0.124 0.000 1.037 215 S HN 0.508 nan 8.310 nan 0.000 0.584 216 A N 2.364 125.229 122.820 0.075 0.000 2.435 216 A HA 0.821 5.143 4.320 0.004 0.000 0.304 216 A C -2.180 175.362 177.584 -0.070 0.000 1.064 216 A CA -1.932 50.105 52.037 0.000 0.000 0.727 216 A CB 1.249 20.256 19.000 0.011 0.000 1.284 216 A HN 0.071 nan 8.150 nan 0.000 0.415 217 P HA -0.191 nan 4.420 nan 0.000 0.218 217 P C 0.610 177.856 177.300 -0.091 0.000 1.148 217 P CA 1.712 64.712 63.100 -0.166 0.000 0.822 217 P CB -0.015 31.565 31.700 -0.200 0.000 0.784 218 D N 0.114 120.477 120.400 -0.061 0.000 2.219 218 D HA -0.187 4.455 4.640 0.004 0.000 0.205 218 D C 1.767 178.055 176.300 -0.021 0.000 0.970 218 D CA 0.898 54.876 54.000 -0.037 0.000 0.851 218 D CB -0.590 40.195 40.800 -0.026 0.000 0.943 218 D HN 0.306 nan 8.370 nan 0.000 0.488 219 Q N 0.542 120.334 119.800 -0.013 0.000 2.137 219 Q HA -0.029 4.314 4.340 0.004 0.000 0.198 219 Q C 2.693 178.699 176.000 0.010 0.000 0.960 219 Q CA 0.661 56.467 55.803 0.005 0.000 0.847 219 Q CB 0.169 28.918 28.738 0.018 0.000 0.915 219 Q HN 0.203 nan 8.270 nan 0.000 0.448 220 V N 1.675 121.591 119.914 0.003 0.000 2.343 220 V HA -0.269 3.854 4.120 0.004 0.000 0.247 220 V C 2.325 178.423 176.094 0.006 0.000 1.051 220 V CA 1.847 64.158 62.300 0.020 0.000 1.036 220 V CB -0.543 31.283 31.823 0.005 0.000 0.654 220 V HN 0.315 nan 8.190 nan 0.000 0.451 221 K N 0.325 120.716 120.400 -0.015 0.000 2.032 221 K HA -0.221 4.101 4.320 0.004 0.000 0.209 221 K C 2.217 178.813 176.600 -0.006 0.000 1.048 221 K CA 1.709 57.988 56.287 -0.015 0.000 0.927 221 K CB -0.354 32.131 32.500 -0.025 0.000 0.712 221 K HN 0.427 nan 8.250 nan 0.000 0.441 222 A N 1.085 123.903 122.820 -0.003 0.000 1.908 222 A HA -0.141 4.182 4.320 0.004 0.000 0.218 222 A C 2.343 179.929 177.584 0.004 0.000 1.181 222 A CA 2.000 54.037 52.037 0.001 0.000 0.627 222 A CB -0.882 18.121 19.000 0.005 0.000 0.818 222 A HN 0.505 nan 8.150 nan 0.000 0.445 223 A N 0.000 122.825 122.820 0.008 0.000 1.892 223 A HA -0.161 4.162 4.320 0.004 0.000 0.218 223 A C 2.122 179.706 177.584 0.001 0.000 1.188 223 A CA 1.760 53.802 52.037 0.007 0.000 0.631 223 A CB -0.676 18.332 19.000 0.012 0.000 0.822 223 A HN 0.530 nan 8.150 nan 0.000 0.447 224 I N -0.369 120.203 120.570 0.004 0.000 2.315 224 I HA -0.192 3.981 4.170 0.004 0.000 0.248 224 I C 1.725 177.839 176.117 -0.006 0.000 1.117 224 I CA 1.264 62.564 61.300 0.000 0.000 1.404 224 I CB -0.405 37.600 38.000 0.008 0.000 1.071 224 I HN 0.246 nan 8.210 nan 0.000 0.419 225 D N 1.272 121.669 120.400 -0.005 0.000 2.144 225 D HA -0.097 4.545 4.640 0.004 0.000 0.200 225 D C 2.208 178.503 176.300 -0.008 0.000 0.978 225 D CA 1.391 55.387 54.000 -0.007 0.000 0.833 225 D CB -0.040 40.757 40.800 -0.005 0.000 0.961 225 D HN 0.323 nan 8.370 nan 0.000 0.470 226 A N -0.120 122.697 122.820 -0.006 0.000 2.216 226 A HA 0.223 4.545 4.320 0.004 0.000 0.214 226 A C 1.856 179.431 177.584 -0.015 0.000 1.160 226 A CA 1.675 53.708 52.037 -0.006 0.000 0.725 226 A CB -0.247 18.753 19.000 0.001 0.000 0.784 226 A HN 0.328 nan 8.150 nan 0.000 0.472 227 G N -2.526 106.261 108.800 -0.020 0.000 2.218 227 G HA2 0.147 4.110 3.960 0.004 0.000 0.216 227 G HA3 0.147 4.110 3.960 0.004 0.000 0.216 227 G C 0.555 175.429 174.900 -0.043 0.000 0.994 227 G CA 0.253 45.333 45.100 -0.033 0.000 0.637 227 G HN 1.571 nan 8.290 nan 0.000 0.505 228 A N 0.351 123.150 122.820 -0.035 0.000 2.492 228 A HA 0.698 5.021 4.320 0.004 0.000 0.236 228 A C 1.732 179.284 177.584 -0.054 0.000 1.078 228 A CA 1.203 53.213 52.037 -0.045 0.000 0.773 228 A CB 0.370 19.352 19.000 -0.031 0.000 1.023 228 A HN 1.782 nan 8.150 nan 0.000 0.504 229 A N 0.439 123.207 122.820 -0.086 0.000 2.147 229 A HA 0.533 4.856 4.320 0.004 0.000 0.211 229 A C 1.081 178.677 177.584 0.019 0.000 1.160 229 A CA 1.304 53.282 52.037 -0.100 0.000 0.781 229 A CB -0.361 18.431 19.000 -0.347 0.000 0.842 229 A HN 2.217 nan 8.150 nan 0.000 0.475 230 G N -2.686 106.127 108.800 0.021 0.000 2.441 230 G HA2 0.629 4.591 3.960 0.004 0.000 0.294 230 G HA3 0.629 4.591 3.960 0.004 0.000 0.294 230 G C -1.349 173.562 174.900 0.018 0.000 1.393 230 G CA 0.083 45.218 45.100 0.059 0.000 0.796 230 G HN 1.044 nan 8.290 nan 0.000 0.494 231 A N -0.725 122.119 122.820 0.040 0.000 2.454 231 A HA 0.886 5.209 4.320 0.004 0.000 0.302 231 A C -0.994 176.575 177.584 -0.026 0.000 1.079 231 A CA -0.645 51.408 52.037 0.026 0.000 0.731 231 A CB 1.309 20.371 19.000 0.104 0.000 1.299 231 A HN 0.863 nan 8.150 nan 0.000 0.413 232 I N 0.974 121.518 120.570 -0.043 0.000 2.509 232 I HA 0.504 4.676 4.170 0.004 0.000 0.293 232 I C -0.274 175.863 176.117 0.035 0.000 1.020 232 I CA -0.365 60.898 61.300 -0.062 0.000 1.088 232 I CB 2.353 40.336 38.000 -0.029 0.000 1.267 232 I HN 0.506 nan 8.210 nan 0.000 0.430 233 S N 2.754 118.487 115.700 0.055 0.000 2.557 233 S HA 0.662 5.134 4.470 0.004 0.000 0.291 233 S C 0.367 175.068 174.600 0.168 0.000 1.116 233 S CA -0.553 57.747 58.200 0.166 0.000 0.992 233 S CB 2.033 65.470 63.200 0.394 0.000 1.028 233 S HN 0.911 nan 8.310 nan 0.000 0.484 234 G N 1.199 110.062 108.800 0.104 0.000 2.535 234 G HA2 0.085 4.047 3.960 0.004 0.000 0.200 234 G HA3 0.085 4.047 3.960 0.004 0.000 0.200 234 G C 1.261 176.212 174.900 0.085 0.000 1.388 234 G CA 0.158 45.346 45.100 0.147 0.000 0.720 234 G HN 0.574 nan 8.290 nan 0.000 0.598 235 S N 1.569 117.263 115.700 -0.009 0.000 2.378 235 S HA -0.238 4.234 4.470 0.004 0.000 0.229 235 S C 2.704 177.268 174.600 -0.060 0.000 1.052 235 S CA 1.988 60.169 58.200 -0.032 0.000 1.084 235 S CB -0.589 62.568 63.200 -0.072 0.000 0.950 235 S HN 0.680 nan 8.310 nan 0.000 0.440 236 A N 0.673 123.446 122.820 -0.079 0.000 1.978 236 A HA -0.089 4.234 4.320 0.004 0.000 0.220 236 A C 2.050 179.347 177.584 -0.478 0.000 1.170 236 A CA 1.416 53.308 52.037 -0.242 0.000 0.636 236 A CB -0.641 18.282 19.000 -0.128 0.000 0.810 236 A HN 0.556 nan 8.150 nan 0.000 0.448 237 I N -0.882 119.516 120.570 -0.286 0.000 2.584 237 I HA -0.118 4.054 4.170 0.004 0.000 0.255 237 I C 2.182 178.226 176.117 -0.122 0.000 1.145 237 I CA 0.514 61.671 61.300 -0.239 0.000 1.462 237 I CB -0.116 37.867 38.000 -0.029 0.000 1.102 237 I HN 0.134 nan 8.210 nan 0.000 0.433 238 V N 0.990 120.876 119.914 -0.048 0.000 2.295 238 V HA -0.261 3.861 4.120 0.004 0.000 0.246 238 V C 2.493 178.569 176.094 -0.029 0.000 1.049 238 V CA 1.633 63.928 62.300 -0.008 0.000 1.024 238 V CB -0.789 31.056 31.823 0.037 0.000 0.648 238 V HN 0.340 nan 8.190 nan 0.000 0.447 239 K N 0.010 120.377 120.400 -0.055 0.000 2.044 239 K HA -0.177 4.145 4.320 0.004 0.000 0.210 239 K C 2.072 178.662 176.600 -0.018 0.000 1.049 239 K CA 1.879 58.142 56.287 -0.040 0.000 0.927 239 K CB -0.561 31.902 32.500 -0.061 0.000 0.713 239 K HN 0.448 nan 8.250 nan 0.000 0.443 240 I N 0.896 121.424 120.570 -0.072 0.000 2.286 240 I HA -0.266 3.906 4.170 0.004 0.000 0.248 240 I C 2.325 178.461 176.117 0.032 0.000 1.115 240 I CA 1.048 62.328 61.300 -0.033 0.000 1.392 240 I CB -0.314 37.583 38.000 -0.172 0.000 1.065 240 I HN 0.105 nan 8.210 nan 0.000 0.418 241 I N 1.110 121.676 120.570 -0.007 0.000 2.226 241 I HA -0.275 3.897 4.170 0.004 0.000 0.245 241 I C 2.600 178.749 176.117 0.054 0.000 1.100 241 I CA 1.661 62.969 61.300 0.013 0.000 1.374 241 I CB -0.418 37.578 38.000 -0.006 0.000 1.057 241 I HN 0.368 nan 8.210 nan 0.000 0.413 242 E N 0.737 120.964 120.200 0.045 0.000 2.371 242 E HA -0.173 4.180 4.350 0.004 0.000 0.194 242 E C 1.677 178.300 176.600 0.039 0.000 1.012 242 E CA 0.424 56.846 56.400 0.037 0.000 0.860 242 E CB -0.200 29.512 29.700 0.019 0.000 0.811 242 E HN 0.579 nan 8.360 nan 0.000 0.502 243 Q N -0.073 119.778 119.800 0.085 0.000 2.444 243 Q HA 0.008 4.350 4.340 0.004 0.000 0.206 243 Q C 0.025 175.918 176.000 -0.179 0.000 0.948 243 Q CA 0.572 56.372 55.803 -0.005 0.000 0.946 243 Q CB 0.253 29.011 28.738 0.032 0.000 1.027 243 Q HN 0.507 nan 8.270 nan 0.000 0.513 244 H N -1.561 117.500 119.070 -0.014 0.000 2.904 244 H HA 0.158 4.716 4.556 0.004 0.000 0.242 244 H C 0.762 176.085 175.328 -0.008 0.000 1.193 244 H CA -0.313 55.730 56.048 -0.009 0.000 0.946 244 H CB 0.183 29.939 29.762 -0.009 0.000 2.135 244 H HN 0.067 nan 8.280 nan 0.000 0.652 245 I N 1.193 121.810 120.570 0.078 0.000 2.248 245 I HA -0.272 3.901 4.170 0.004 0.000 0.248 245 I C 0.721 176.860 176.117 0.037 0.000 1.107 245 I CA 1.436 62.764 61.300 0.047 0.000 1.373 245 I CB 0.248 38.263 38.000 0.024 0.000 1.055 245 I HN 0.374 nan 8.210 nan 0.000 0.418 246 N N 1.044 119.762 118.700 0.029 0.000 2.671 246 N HA 0.116 4.858 4.740 0.004 0.000 0.303 246 N C -0.809 174.719 175.510 0.031 0.000 1.351 246 N CA -0.019 53.044 53.050 0.022 0.000 0.991 246 N CB 0.448 38.939 38.487 0.007 0.000 1.307 246 N HN 0.458 nan 8.380 nan 0.000 0.512 247 E N 0.528 120.762 120.200 0.056 0.000 3.364 247 E HA 0.085 4.437 4.350 0.004 0.000 0.305 247 E C -2.107 174.537 176.600 0.073 0.000 1.141 247 E CA -0.950 55.492 56.400 0.071 0.000 1.079 247 E CB 1.311 31.074 29.700 0.106 0.000 1.343 247 E HN 0.102 nan 8.360 nan 0.000 0.391 248 P HA -0.291 nan 4.420 nan 0.000 0.216 248 P C 1.338 178.648 177.300 0.016 0.000 1.157 248 P CA 1.401 64.517 63.100 0.026 0.000 0.880 248 P CB 0.457 32.167 31.700 0.017 0.000 0.791 249 E N 0.278 120.490 120.200 0.020 0.000 2.058 249 E HA -0.236 4.117 4.350 0.004 0.000 0.194 249 E C 2.167 178.773 176.600 0.009 0.000 0.997 249 E CA 1.438 57.846 56.400 0.013 0.000 0.801 249 E CB -0.177 29.533 29.700 0.017 0.000 0.746 249 E HN -0.044 nan 8.360 nan 0.000 0.450 250 K N 0.533 120.952 120.400 0.031 0.000 2.217 250 K HA -0.054 4.268 4.320 0.004 0.000 0.202 250 K C 2.048 178.605 176.600 -0.073 0.000 1.051 250 K CA 1.051 57.359 56.287 0.035 0.000 0.952 250 K CB -0.247 32.338 32.500 0.142 0.000 0.736 250 K HN 0.202 nan 8.250 nan 0.000 0.453 251 M N -0.095 119.465 119.600 -0.066 0.000 2.099 251 M HA -0.130 4.353 4.480 0.004 0.000 0.262 251 M C 1.537 177.749 176.300 -0.147 0.000 1.067 251 M CA 1.564 56.758 55.300 -0.176 0.000 1.124 251 M CB -0.067 32.511 32.600 -0.037 0.000 1.353 251 M HN 0.171 nan 8.290 nan 0.000 0.410 252 L N -0.015 121.167 121.223 -0.069 0.000 2.093 252 L HA -0.138 4.205 4.340 0.004 0.000 0.208 252 L C 2.740 179.584 176.870 -0.043 0.000 1.085 252 L CA 1.102 55.916 54.840 -0.044 0.000 0.755 252 L CB -1.021 41.027 42.059 -0.019 0.000 0.904 252 L HN 0.373 nan 8.230 nan 0.000 0.435 253 A N 0.125 122.916 122.820 -0.049 0.000 1.930 253 A HA -0.094 4.228 4.320 0.004 0.000 0.217 253 A C 2.527 180.081 177.584 -0.049 0.000 1.175 253 A CA 1.550 53.566 52.037 -0.035 0.000 0.627 253 A CB -0.589 18.398 19.000 -0.022 0.000 0.815 253 A HN 0.377 nan 8.150 nan 0.000 0.443 254 A N -0.710 122.037 122.820 -0.121 0.000 1.969 254 A HA 0.057 4.380 4.320 0.004 0.000 0.218 254 A C 1.987 179.541 177.584 -0.050 0.000 1.169 254 A CA 1.335 53.291 52.037 -0.135 0.000 0.635 254 A CB -0.368 18.401 19.000 -0.385 0.000 0.810 254 A HN 0.372 nan 8.150 nan 0.000 0.445 255 L N 0.076 121.268 121.223 -0.050 0.000 2.027 255 L HA -0.133 4.209 4.340 0.004 0.000 0.206 255 L C 2.386 179.316 176.870 0.100 0.000 1.074 255 L CA 2.325 57.184 54.840 0.032 0.000 0.745 255 L CB -1.186 40.878 42.059 0.008 0.000 0.898 255 L HN 0.555 nan 8.230 nan 0.000 0.433 256 K N -0.318 120.110 120.400 0.046 0.000 2.032 256 K HA -0.150 4.172 4.320 0.004 0.000 0.209 256 K C 1.981 178.601 176.600 0.034 0.000 1.048 256 K CA 1.540 57.850 56.287 0.038 0.000 0.927 256 K CB 0.039 32.547 32.500 0.014 0.000 0.712 256 K HN 0.121 nan 8.250 nan 0.000 0.441 257 V N 1.116 121.052 119.914 0.037 0.000 2.469 257 V HA -0.223 3.900 4.120 0.004 0.000 0.251 257 V C 2.002 178.124 176.094 0.047 0.000 1.064 257 V CA 1.870 64.187 62.300 0.029 0.000 1.066 257 V CB -0.596 31.247 31.823 0.033 0.000 0.667 257 V HN 0.365 nan 8.190 nan 0.000 0.461 258 F N 0.100 120.019 119.950 -0.051 0.000 2.270 258 F HA -0.022 4.508 4.527 0.004 0.000 0.295 258 F C 2.111 177.851 175.800 -0.100 0.000 1.087 258 F CA 1.187 59.153 58.000 -0.057 0.000 1.365 258 F CB 0.020 39.002 39.000 -0.029 0.000 1.056 258 F HN -0.060 nan 8.300 nan 0.000 0.506 259 V N 0.819 120.719 119.914 -0.024 0.000 2.427 259 V HA -0.270 3.853 4.120 0.004 0.000 0.248 259 V C 2.223 178.117 176.094 -0.334 0.000 1.051 259 V CA 1.950 64.135 62.300 -0.191 0.000 1.048 259 V CB -0.852 31.031 31.823 0.100 0.000 0.666 259 V HN 0.378 nan 8.190 nan 0.000 0.456 260 Q N -0.097 119.585 119.800 -0.198 0.000 2.014 260 Q HA -0.230 4.113 4.340 0.004 0.000 0.207 260 Q C 0.120 175.968 176.000 -0.253 0.000 0.993 260 Q CA 2.447 58.143 55.803 -0.178 0.000 0.850 260 Q CB -1.486 27.187 28.738 -0.108 0.000 0.916 260 Q HN 0.535 nan 8.270 nan 0.000 0.417 261 P HA -0.169 nan 4.420 nan 0.000 0.215 261 P C 1.220 178.284 177.300 -0.392 0.000 1.153 261 P CA 1.255 64.180 63.100 -0.292 0.000 0.853 261 P CB -0.045 31.485 31.700 -0.283 0.000 0.788 262 M N -0.518 118.706 119.600 -0.628 0.000 2.065 262 M HA -0.180 4.303 4.480 0.004 0.000 0.259 262 M C 2.105 177.988 176.300 -0.695 0.000 1.069 262 M CA 1.844 56.661 55.300 -0.805 0.000 1.110 262 M CB -1.603 30.141 32.600 -1.427 0.000 1.328 262 M HN -0.112 nan 8.290 nan 0.000 0.405 263 K N 0.764 120.755 120.400 -0.680 0.000 2.097 263 K HA 0.020 4.342 4.320 0.004 0.000 0.205 263 K C 1.874 178.375 176.600 -0.164 0.000 1.050 263 K CA 1.715 57.821 56.287 -0.301 0.000 0.938 263 K CB -0.598 31.813 32.500 -0.149 0.000 0.718 263 K HN 0.213 nan 8.250 nan 0.000 0.442 264 A N 0.779 123.489 122.820 -0.184 0.000 1.902 264 A HA -0.045 4.278 4.320 0.004 0.000 0.217 264 A C 2.333 179.856 177.584 -0.102 0.000 1.181 264 A CA 1.938 53.904 52.037 -0.119 0.000 0.623 264 A CB -1.110 17.818 19.000 -0.121 0.000 0.818 264 A HN 0.432 nan 8.150 nan 0.000 0.443 265 A N -0.361 122.378 122.820 -0.136 0.000 2.234 265 A HA -0.019 4.304 4.320 0.004 0.000 0.216 265 A C 2.108 179.658 177.584 -0.057 0.000 1.167 265 A CA 2.082 54.060 52.037 -0.099 0.000 0.698 265 A CB -1.062 17.863 19.000 -0.124 0.000 0.779 265 A HN 0.811 nan 8.150 nan 0.000 0.475 266 T N -3.344 111.184 114.554 -0.044 0.000 3.060 266 T HA 0.210 4.562 4.350 0.004 0.000 0.249 266 T C 0.956 175.658 174.700 0.003 0.000 1.079 266 T CA -0.357 61.744 62.100 0.001 0.000 1.013 266 T CB 0.001 68.897 68.868 0.046 0.000 0.975 266 T HN 0.417 nan 8.240 nan 0.000 0.518 267 R N 1.062 121.555 120.500 -0.012 0.000 2.580 267 R HA 0.643 4.986 4.340 0.004 0.000 0.267 267 R C -0.025 176.270 176.300 -0.008 0.000 1.125 267 R CA -0.455 55.641 56.100 -0.007 0.000 1.188 267 R CB 0.670 30.962 30.300 -0.014 0.000 1.155 267 R HN 0.134 nan 8.270 nan 0.000 0.586 268 S N 0.000 115.697 115.700 -0.004 0.000 2.498 268 S HA 0.000 4.472 4.470 0.004 0.000 0.327 268 S CA 0.000 58.197 58.200 -0.005 0.000 1.107 268 S CB 0.000 63.200 63.200 -0.001 0.000 0.593 268 S HN 0.000 nan 8.310 nan 0.000 0.517