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 2cll_1_A DATA FIRST_RESID 2 DATA SEQUENCE ERYENLFAQL NDRREGAFVP FVTLGDPGIE QSLKIIDTLI DAGADALELG DATA SEQUENCE VPFSDPLADG PTIQNANLRA FAAGVTPAQC FEMLALIREK HPTIPIGLLM DATA SEQUENCE YANLVFNNGI DAFYARCEQV GVDSVLVADV PVEESAPFRQ AALRHNIAPI DATA SEQUENCE FICPPNADDD LLRQVASYGR GYTYLLSRSG VTGXXXXXXX XXHHLIEKLK DATA SEQUENCE EYHAAPALQG FGISSPEQVS AAVRAGAAGA ISGSAIVKII EKNLASPKQM DATA SEQUENCE LAELRSFVSA MKAASRA 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 2 E HA 0.000 nan 4.350 nan 0.000 0.291 2 E C 0.000 176.649 176.600 0.081 0.000 1.382 2 E CA 0.000 56.471 56.400 0.118 0.000 0.976 2 E CB 0.000 29.750 29.700 0.083 0.000 0.812 3 R N -0.179 120.333 120.500 0.018 0.000 2.115 3 R HA -0.033 4.307 4.340 -0.001 0.000 0.230 3 R C 2.017 178.229 176.300 -0.147 0.000 1.111 3 R CA 1.638 57.680 56.100 -0.097 0.000 0.976 3 R CB -0.192 29.989 30.300 -0.199 0.000 0.870 3 R HN 0.245 nan 8.270 nan 0.000 0.445 4 Y N 0.880 121.180 120.300 -0.001 0.000 2.200 4 Y HA -0.199 4.350 4.550 -0.001 0.000 0.290 4 Y C 2.485 178.385 175.900 0.001 0.000 1.137 4 Y CA 1.501 59.560 58.100 -0.067 0.000 1.163 4 Y CB -0.307 38.252 38.460 0.165 0.000 0.988 4 Y HN 0.155 nan 8.280 nan 0.000 0.518 5 E N 0.226 120.599 120.200 0.289 0.000 2.051 5 E HA -0.235 4.114 4.350 -0.001 0.000 0.192 5 E C 1.823 178.520 176.600 0.161 0.000 0.991 5 E CA 1.549 58.110 56.400 0.268 0.000 0.799 5 E CB -0.086 29.735 29.700 0.201 0.000 0.748 5 E HN 0.368 nan 8.360 nan 0.000 0.449 6 N N 0.679 119.424 118.700 0.076 0.000 2.104 6 N HA -0.183 4.556 4.740 -0.001 0.000 0.190 6 N C 1.880 177.387 175.510 -0.005 0.000 1.024 6 N CA 1.021 54.091 53.050 0.033 0.000 0.853 6 N CB -0.456 38.034 38.487 0.004 0.000 1.008 6 N HN 0.224 nan 8.380 nan 0.000 0.424 7 L N -0.086 121.079 121.223 -0.098 0.000 2.027 7 L HA -0.008 4.331 4.340 -0.001 0.000 0.206 7 L C 1.742 178.534 176.870 -0.128 0.000 1.074 7 L CA 1.472 56.198 54.840 -0.191 0.000 0.745 7 L CB -0.599 41.223 42.059 -0.394 0.000 0.898 7 L HN -0.084 nan 8.230 nan 0.000 0.433 8 F N 0.067 120.068 119.950 0.085 0.000 2.234 8 F HA -0.046 4.481 4.527 -0.001 0.000 0.299 8 F C 2.518 178.351 175.800 0.055 0.000 1.087 8 F CA 0.873 58.919 58.000 0.076 0.000 1.340 8 F CB -1.416 37.644 39.000 0.101 0.000 1.031 8 F HN 0.208 nan 8.300 nan 0.000 0.500 9 A N -0.327 122.622 122.820 0.215 0.000 1.898 9 A HA -0.208 4.111 4.320 -0.001 0.000 0.216 9 A C 2.152 179.793 177.584 0.094 0.000 1.181 9 A CA 1.507 53.625 52.037 0.136 0.000 0.620 9 A CB -0.759 18.303 19.000 0.104 0.000 0.819 9 A HN 0.414 nan 8.150 nan 0.000 0.442 10 Q N -0.259 119.582 119.800 0.068 0.000 2.020 10 Q HA -0.090 4.250 4.340 -0.001 0.000 0.202 10 Q C 2.074 178.105 176.000 0.053 0.000 0.982 10 Q CA 1.575 57.404 55.803 0.042 0.000 0.838 10 Q CB -0.381 28.365 28.738 0.014 0.000 0.899 10 Q HN 0.656 nan 8.270 nan 0.000 0.423 11 L N 0.695 121.961 121.223 0.072 0.000 2.083 11 L HA -0.213 4.126 4.340 -0.001 0.000 0.209 11 L C 2.197 179.121 176.870 0.090 0.000 1.083 11 L CA 1.035 55.927 54.840 0.086 0.000 0.752 11 L CB -0.454 41.684 42.059 0.132 0.000 0.899 11 L HN 0.313 nan 8.230 nan 0.000 0.433 12 N N 0.098 118.862 118.700 0.107 0.000 2.188 12 N HA -0.202 4.538 4.740 -0.001 0.000 0.184 12 N C 1.464 177.006 175.510 0.053 0.000 1.018 12 N CA 1.330 54.428 53.050 0.079 0.000 0.858 12 N CB 0.006 38.543 38.487 0.083 0.000 0.989 12 N HN 0.174 nan 8.380 nan 0.000 0.426 13 D N -0.297 120.134 120.400 0.051 0.000 2.219 13 D HA -0.054 4.586 4.640 -0.001 0.000 0.205 13 D C 0.946 177.264 176.300 0.029 0.000 0.970 13 D CA 0.796 54.818 54.000 0.036 0.000 0.851 13 D CB 0.006 40.826 40.800 0.033 0.000 0.943 13 D HN 0.383 nan 8.370 nan 0.000 0.488 14 R N -0.358 120.161 120.500 0.032 0.000 2.466 14 R HA 0.237 4.576 4.340 -0.001 0.000 0.279 14 R C 0.700 177.016 176.300 0.025 0.000 0.976 14 R CA 0.210 56.325 56.100 0.024 0.000 1.081 14 R CB 0.198 30.511 30.300 0.022 0.000 1.215 14 R HN -0.054 nan 8.270 nan 0.000 0.546 15 R N 1.888 122.406 120.500 0.029 0.000 3.266 15 R HA -0.225 4.114 4.340 -0.001 0.000 0.245 15 R C -0.240 176.077 176.300 0.028 0.000 0.941 15 R CA 1.890 58.006 56.100 0.026 0.000 0.638 15 R CB -2.834 27.475 30.300 0.016 0.000 1.019 15 R HN 0.739 nan 8.270 nan 0.000 0.462 16 E N -0.939 119.286 120.200 0.041 0.000 2.312 16 E HA 0.732 5.081 4.350 -0.001 0.000 0.267 16 E C 0.538 177.178 176.600 0.067 0.000 0.894 16 E CA -0.619 55.806 56.400 0.042 0.000 0.773 16 E CB 2.002 31.722 29.700 0.034 0.000 1.241 16 E HN 0.511 nan 8.360 nan 0.000 0.432 17 G N 0.238 109.077 108.800 0.065 0.000 2.528 17 G HA2 0.535 4.494 3.960 -0.001 0.000 0.289 17 G HA3 0.535 4.494 3.960 -0.001 0.000 0.289 17 G C -0.712 174.259 174.900 0.118 0.000 1.192 17 G CA -0.477 44.679 45.100 0.093 0.000 0.921 17 G HN 0.631 nan 8.290 nan 0.000 0.512 18 A N -0.416 122.499 122.820 0.158 0.000 2.303 18 A HA 0.668 4.987 4.320 -0.001 0.000 0.317 18 A C -1.291 176.382 177.584 0.148 0.000 1.149 18 A CA -0.514 51.604 52.037 0.136 0.000 0.822 18 A CB 0.940 20.036 19.000 0.160 0.000 1.131 18 A HN 0.802 nan 8.150 nan 0.000 0.493 19 F N 2.900 122.834 119.950 -0.026 0.000 2.449 19 F HA 0.588 5.114 4.527 -0.001 0.000 0.342 19 F C -0.978 174.796 175.800 -0.043 0.000 1.127 19 F CA -1.044 56.930 58.000 -0.044 0.000 0.975 19 F CB 1.729 40.686 39.000 -0.071 0.000 1.146 19 F HN 0.251 nan 8.300 nan 0.000 0.444 20 V N 8.717 128.131 119.914 -0.834 0.000 2.349 20 V HA 0.426 4.545 4.120 -0.001 0.000 0.284 20 V C -2.259 173.393 176.094 -0.738 0.000 1.014 20 V CA -1.556 60.357 62.300 -0.645 0.000 0.826 20 V CB 1.439 33.065 31.823 -0.328 0.000 1.009 20 V HN 0.618 nan 8.190 nan 0.000 0.431 21 P HA 0.402 nan 4.420 nan 0.000 0.284 21 P C -1.150 176.126 177.300 -0.039 0.000 1.258 21 P CA -0.469 62.457 63.100 -0.291 0.000 0.824 21 P CB 1.614 33.230 31.700 -0.141 0.000 1.038 22 F N 3.353 123.280 119.950 -0.038 0.000 2.508 22 F HA 0.581 5.107 4.527 -0.001 0.000 0.325 22 F C -1.069 174.742 175.800 0.020 0.000 1.090 22 F CA -0.623 57.381 58.000 0.007 0.000 0.945 22 F CB 1.548 40.578 39.000 0.049 0.000 1.156 22 F HN 0.295 nan 8.300 nan 0.000 0.463 23 V N 1.075 120.325 119.914 -1.107 0.000 3.147 23 V HA 0.619 4.738 4.120 -0.001 0.000 0.306 23 V C -0.758 174.665 176.094 -1.118 0.000 1.209 23 V CA -0.794 61.026 62.300 -0.801 0.000 1.023 23 V CB 1.281 32.916 31.823 -0.314 0.000 1.059 23 V HN 0.796 nan 8.190 nan 0.000 0.435 24 T N 3.679 117.935 114.554 -0.497 0.000 2.817 24 T HA 0.576 4.925 4.350 -0.001 0.000 0.293 24 T C 0.030 174.605 174.700 -0.207 0.000 0.964 24 T CA -0.150 61.800 62.100 -0.251 0.000 1.085 24 T CB 0.686 69.551 68.868 -0.005 0.000 0.921 24 T HN 0.626 nan 8.240 nan 0.000 0.502 25 L N 2.949 124.061 121.223 -0.185 0.000 2.455 25 L HA 0.363 4.702 4.340 -0.001 0.000 0.272 25 L C 1.561 178.356 176.870 -0.126 0.000 1.174 25 L CA 0.478 55.227 54.840 -0.152 0.000 0.869 25 L CB 0.231 42.202 42.059 -0.148 0.000 1.130 25 L HN 1.045 nan 8.230 nan 0.000 0.474 26 G N 1.935 110.674 108.800 -0.101 0.000 2.176 26 G HA2 -0.275 3.684 3.960 -0.001 0.000 0.253 26 G HA3 -0.275 3.684 3.960 -0.001 0.000 0.253 26 G C -0.068 174.788 174.900 -0.073 0.000 0.979 26 G CA 0.149 45.199 45.100 -0.083 0.000 0.641 26 G HN 0.692 nan 8.290 nan 0.000 0.530 27 D N 0.713 121.067 120.400 -0.075 0.000 2.274 27 D HA 0.550 5.189 4.640 -0.001 0.000 0.239 27 D C -0.823 175.454 176.300 -0.038 0.000 1.104 27 D CA -2.080 51.889 54.000 -0.051 0.000 0.840 27 D CB 1.567 42.340 40.800 -0.044 0.000 1.100 27 D HN 0.091 nan 8.370 nan 0.000 0.477 28 P HA 0.272 nan 4.420 nan 0.000 0.261 28 P C 0.020 177.310 177.300 -0.016 0.000 1.352 28 P CA -0.129 62.961 63.100 -0.015 0.000 0.891 28 P CB 0.570 32.267 31.700 -0.005 0.000 1.383 29 G N -0.607 108.179 108.800 -0.023 0.000 2.466 29 G HA2 0.289 4.248 3.960 -0.001 0.000 0.291 29 G HA3 0.289 4.248 3.960 -0.001 0.000 0.291 29 G C 0.226 175.111 174.900 -0.025 0.000 1.460 29 G CA -0.619 44.470 45.100 -0.019 0.000 0.791 29 G HN -0.235 nan 8.290 nan 0.000 0.505 30 I N 0.547 121.104 120.570 -0.020 0.000 2.076 30 I HA -0.105 4.064 4.170 -0.001 0.000 0.237 30 I C 2.663 178.769 176.117 -0.018 0.000 1.059 30 I CA 1.587 62.874 61.300 -0.022 0.000 1.317 30 I CB -1.045 36.947 38.000 -0.012 0.000 1.037 30 I HN 0.599 nan 8.210 nan 0.000 0.398 31 E N 0.571 120.765 120.200 -0.011 0.000 2.038 31 E HA -0.300 4.049 4.350 -0.001 0.000 0.195 31 E C 2.082 178.677 176.600 -0.008 0.000 1.000 31 E CA 1.551 57.946 56.400 -0.007 0.000 0.803 31 E CB -0.565 29.133 29.700 -0.003 0.000 0.750 31 E HN 0.477 nan 8.360 nan 0.000 0.448 32 Q N 0.960 120.755 119.800 -0.009 0.000 2.170 32 Q HA -0.088 4.251 4.340 -0.001 0.000 0.203 32 Q C 2.171 178.162 176.000 -0.016 0.000 0.976 32 Q CA 1.652 57.449 55.803 -0.009 0.000 0.858 32 Q CB -0.300 28.433 28.738 -0.008 0.000 0.907 32 Q HN 0.138 nan 8.270 nan 0.000 0.433 33 S N -0.977 114.708 115.700 -0.025 0.000 2.368 33 S HA -0.039 4.430 4.470 -0.001 0.000 0.224 33 S C 1.743 176.322 174.600 -0.036 0.000 1.029 33 S CA 0.935 59.111 58.200 -0.040 0.000 0.988 33 S CB -0.250 62.916 63.200 -0.056 0.000 0.838 33 S HN 0.520 nan 8.310 nan 0.000 0.462 34 L N 0.873 122.082 121.223 -0.024 0.000 2.079 34 L HA -0.123 4.216 4.340 -0.001 0.000 0.210 34 L C 2.582 179.453 176.870 0.003 0.000 1.081 34 L CA 1.406 56.240 54.840 -0.010 0.000 0.752 34 L CB -0.414 41.644 42.059 -0.003 0.000 0.896 34 L HN 0.313 nan 8.230 nan 0.000 0.433 35 K N -0.009 120.392 120.400 0.000 0.000 2.103 35 K HA -0.060 4.259 4.320 -0.001 0.000 0.204 35 K C 2.074 178.676 176.600 0.004 0.000 1.052 35 K CA 1.003 57.295 56.287 0.008 0.000 0.945 35 K CB -0.083 32.421 32.500 0.006 0.000 0.722 35 K HN 0.218 nan 8.250 nan 0.000 0.443 36 I N 1.325 121.891 120.570 -0.007 0.000 2.163 36 I HA -0.300 3.869 4.170 -0.001 0.000 0.243 36 I C 2.276 178.382 176.117 -0.019 0.000 1.085 36 I CA 1.381 62.675 61.300 -0.009 0.000 1.347 36 I CB -0.238 37.750 38.000 -0.020 0.000 1.044 36 I HN 0.100 nan 8.210 nan 0.000 0.408 37 I N 0.474 121.022 120.570 -0.036 0.000 2.226 37 I HA -0.311 3.858 4.170 -0.001 0.000 0.245 37 I C 2.023 178.101 176.117 -0.065 0.000 1.100 37 I CA 1.364 62.627 61.300 -0.062 0.000 1.374 37 I CB -0.463 37.494 38.000 -0.070 0.000 1.057 37 I HN 0.232 nan 8.210 nan 0.000 0.413 38 D N 0.302 120.696 120.400 -0.009 0.000 2.178 38 D HA -0.138 4.501 4.640 -0.001 0.000 0.201 38 D C 2.213 178.514 176.300 0.002 0.000 0.980 38 D CA 1.425 55.442 54.000 0.029 0.000 0.842 38 D CB -0.252 40.608 40.800 0.100 0.000 0.948 38 D HN 0.278 nan 8.370 nan 0.000 0.472 39 T N 0.825 115.382 114.554 0.005 0.000 2.777 39 T HA -0.087 4.262 4.350 -0.001 0.000 0.266 39 T C 1.941 176.646 174.700 0.009 0.000 1.040 39 T CA 0.382 62.490 62.100 0.013 0.000 1.141 39 T CB -0.133 68.747 68.868 0.021 0.000 0.868 39 T HN 0.009 nan 8.240 nan 0.000 0.444 40 L N 0.746 121.967 121.223 -0.002 0.000 2.042 40 L HA 0.011 4.350 4.340 -0.001 0.000 0.210 40 L C 2.278 179.136 176.870 -0.020 0.000 1.076 40 L CA 1.426 56.272 54.840 0.010 0.000 0.749 40 L CB -0.757 41.296 42.059 -0.010 0.000 0.893 40 L HN 0.310 nan 8.230 nan 0.000 0.432 41 I N -0.893 119.625 120.570 -0.087 0.000 2.252 41 I HA -0.279 3.890 4.170 -0.001 0.000 0.245 41 I C 2.077 178.159 176.117 -0.058 0.000 1.102 41 I CA 1.500 62.720 61.300 -0.133 0.000 1.385 41 I CB -0.303 37.499 38.000 -0.330 0.000 1.064 41 I HN 0.258 nan 8.210 nan 0.000 0.414 42 D N 0.809 121.194 120.400 -0.025 0.000 2.219 42 D HA -0.096 4.544 4.640 -0.001 0.000 0.205 42 D C 2.020 178.324 176.300 0.007 0.000 0.970 42 D CA 1.043 55.047 54.000 0.006 0.000 0.851 42 D CB 0.162 40.975 40.800 0.022 0.000 0.943 42 D HN 0.298 nan 8.370 nan 0.000 0.488 43 A N -1.115 121.712 122.820 0.012 0.000 2.208 43 A HA 0.447 4.767 4.320 -0.001 0.000 0.209 43 A C 1.792 179.385 177.584 0.015 0.000 1.161 43 A CA 1.081 53.127 52.037 0.015 0.000 0.782 43 A CB -0.036 18.982 19.000 0.030 0.000 0.816 43 A HN 0.374 nan 8.150 nan 0.000 0.477 44 G N -2.473 106.341 108.800 0.023 0.000 2.273 44 G HA2 0.232 4.191 3.960 -0.001 0.000 0.162 44 G HA3 0.232 4.191 3.960 -0.001 0.000 0.162 44 G C 0.380 175.325 174.900 0.075 0.000 1.006 44 G CA -0.071 45.050 45.100 0.034 0.000 0.704 44 G HN 1.389 nan 8.290 nan 0.000 0.487 45 A N 0.787 123.653 122.820 0.077 0.000 2.566 45 A HA 0.441 4.760 4.320 -0.001 0.000 0.245 45 A C 1.161 178.721 177.584 -0.039 0.000 1.056 45 A CA 1.126 53.183 52.037 0.034 0.000 0.757 45 A CB 0.200 19.170 19.000 -0.050 0.000 0.979 45 A HN 0.236 nan 8.150 nan 0.000 0.508 46 D N 0.951 121.318 120.400 -0.054 0.000 2.289 46 D HA 0.309 4.948 4.640 -0.001 0.000 0.207 46 D C 0.728 176.934 176.300 -0.157 0.000 0.966 46 D CA 1.664 55.610 54.000 -0.091 0.000 0.868 46 D CB 0.328 41.087 40.800 -0.069 0.000 0.943 46 D HN 0.764 nan 8.370 nan 0.000 0.514 47 A N -0.184 122.535 122.820 -0.169 0.000 2.564 47 A HA 0.651 4.970 4.320 -0.001 0.000 0.291 47 A C -1.777 175.714 177.584 -0.154 0.000 1.102 47 A CA -0.633 51.298 52.037 -0.177 0.000 0.660 47 A CB 0.860 19.764 19.000 -0.160 0.000 1.283 47 A HN 0.026 nan 8.150 nan 0.000 0.430 48 L N 0.120 121.278 121.223 -0.108 0.000 2.370 48 L HA 0.754 5.093 4.340 -0.001 0.000 0.266 48 L C -0.719 176.156 176.870 0.009 0.000 1.002 48 L CA -0.751 54.038 54.840 -0.086 0.000 0.818 48 L CB 2.180 44.173 42.059 -0.109 0.000 1.325 48 L HN 0.780 nan 8.230 nan 0.000 0.418 49 E N 2.609 122.825 120.200 0.026 0.000 2.191 49 E HA 0.621 4.970 4.350 -0.001 0.000 0.263 49 E C -1.690 174.907 176.600 -0.003 0.000 0.881 49 E CA -0.240 56.260 56.400 0.167 0.000 0.757 49 E CB 1.382 31.290 29.700 0.347 0.000 1.147 49 E HN 0.392 nan 8.360 nan 0.000 0.414 50 L N 3.271 124.487 121.223 -0.012 0.000 2.356 50 L HA 0.713 5.052 4.340 -0.001 0.000 0.277 50 L C 0.519 177.353 176.870 -0.059 0.000 0.996 50 L CA -1.236 53.486 54.840 -0.197 0.000 0.822 50 L CB 2.293 44.260 42.059 -0.153 0.000 1.256 50 L HN 0.621 nan 8.230 nan 0.000 0.413 51 G N 2.184 110.899 108.800 -0.142 0.000 2.377 51 G HA2 0.520 4.479 3.960 -0.001 0.000 0.299 51 G HA3 0.520 4.479 3.960 -0.001 0.000 0.299 51 G C -0.642 174.279 174.900 0.035 0.000 1.150 51 G CA -0.361 44.831 45.100 0.154 0.000 0.847 51 G HN 0.281 nan 8.290 nan 0.000 0.501 52 V N 4.309 124.270 119.914 0.077 0.000 2.383 52 V HA 0.224 4.344 4.120 -0.001 0.000 0.275 52 V C -1.827 174.316 176.094 0.081 0.000 1.036 52 V CA -1.403 60.915 62.300 0.029 0.000 0.889 52 V CB 1.626 33.478 31.823 0.049 0.000 0.985 52 V HN 0.599 nan 8.190 nan 0.000 0.459 53 P HA 0.042 nan 4.420 nan 0.000 0.260 53 P C -0.998 176.366 177.300 0.107 0.000 1.172 53 P CA 0.433 63.398 63.100 -0.226 0.000 0.760 53 P CB 0.062 31.297 31.700 -0.775 0.000 0.773 54 F N 2.123 122.167 119.950 0.156 0.000 2.588 54 F HA 0.323 4.850 4.527 -0.001 0.000 0.310 54 F C 1.337 177.387 175.800 0.418 0.000 1.082 54 F CA -0.743 57.460 58.000 0.340 0.000 0.929 54 F CB 1.486 40.575 39.000 0.148 0.000 1.254 54 F HN 0.288 nan 8.300 nan 0.000 0.455 55 S N 1.009 116.354 115.700 -0.592 0.000 2.382 55 S HA -0.103 4.366 4.470 -0.001 0.000 0.228 55 S C 0.035 174.206 174.600 -0.715 0.000 1.027 55 S CA 1.561 59.332 58.200 -0.715 0.000 0.991 55 S CB -0.471 62.290 63.200 -0.731 0.000 0.823 55 S HN 0.653 nan 8.310 nan 0.000 0.469 56 D N 2.200 121.888 120.400 -1.188 0.000 2.513 56 D HA 0.290 4.929 4.640 -0.001 0.000 0.295 56 D C -2.821 173.237 176.300 -0.402 0.000 1.202 56 D CA -1.211 52.443 54.000 -0.577 0.000 0.849 56 D CB 1.298 41.848 40.800 -0.416 0.000 1.116 56 D HN 0.275 nan 8.370 nan 0.000 0.502 57 P HA 0.036 nan 4.420 nan 0.000 0.237 57 P C 0.617 177.819 177.300 -0.163 0.000 1.788 57 P CA -0.395 62.333 63.100 -0.621 0.000 1.061 57 P CB 0.059 31.668 31.700 -0.152 0.000 1.967 58 L N -1.077 120.096 121.223 -0.084 0.000 2.700 58 L HA 0.246 4.585 4.340 -0.001 0.000 0.240 58 L C 1.482 178.449 176.870 0.161 0.000 1.162 58 L CA 1.044 55.926 54.840 0.070 0.000 0.874 58 L CB -1.292 40.809 42.059 0.071 0.000 1.001 58 L HN 0.127 nan 8.230 nan 0.000 0.447 59 A N -2.071 120.916 122.820 0.278 0.000 2.508 59 A HA 0.295 4.615 4.320 -0.001 0.000 0.257 59 A C 0.220 177.880 177.584 0.126 0.000 1.226 59 A CA -0.316 51.849 52.037 0.213 0.000 0.947 59 A CB -0.036 19.086 19.000 0.204 0.000 1.079 59 A HN 0.351 nan 8.150 nan 0.000 0.531 60 D N 0.260 120.721 120.400 0.102 0.000 2.256 60 D HA 0.462 5.101 4.640 -0.001 0.000 0.246 60 D C 0.534 176.816 176.300 -0.029 0.000 1.042 60 D CA 0.121 54.119 54.000 -0.003 0.000 0.841 60 D CB 1.927 42.748 40.800 0.035 0.000 1.223 60 D HN 0.203 nan 8.370 nan 0.000 0.470 61 G N 1.622 110.371 108.800 -0.084 0.000 2.611 61 G HA2 0.159 4.118 3.960 -0.001 0.000 0.273 61 G HA3 0.159 4.118 3.960 -0.001 0.000 0.273 61 G C -1.629 173.250 174.900 -0.035 0.000 1.305 61 G CA -0.698 44.365 45.100 -0.062 0.000 1.010 61 G HN 0.234 nan 8.290 nan 0.000 0.509 62 P HA -0.072 nan 4.420 nan 0.000 0.215 62 P C 2.095 179.392 177.300 -0.005 0.000 1.153 62 P CA 1.878 64.971 63.100 -0.012 0.000 0.853 62 P CB 0.010 31.703 31.700 -0.012 0.000 0.788 63 T N -0.278 114.268 114.554 -0.013 0.000 2.652 63 T HA -0.143 4.207 4.350 -0.001 0.000 0.267 63 T C 1.770 176.484 174.700 0.023 0.000 1.039 63 T CA 1.291 63.391 62.100 -0.000 0.000 1.153 63 T CB -0.961 67.900 68.868 -0.011 0.000 0.863 63 T HN 0.081 nan 8.240 nan 0.000 0.428 64 I N 0.738 121.317 120.570 0.016 0.000 2.546 64 I HA -0.134 4.036 4.170 -0.001 0.000 0.255 64 I C 2.735 178.896 176.117 0.073 0.000 1.163 64 I CA 0.964 62.303 61.300 0.065 0.000 1.457 64 I CB -0.360 37.651 38.000 0.018 0.000 1.092 64 I HN 0.301 nan 8.210 nan 0.000 0.434 65 Q N 0.568 120.393 119.800 0.041 0.000 2.096 65 Q HA -0.211 4.129 4.340 -0.001 0.000 0.204 65 Q C 1.929 177.963 176.000 0.057 0.000 0.982 65 Q CA 1.474 57.304 55.803 0.044 0.000 0.850 65 Q CB -0.101 28.647 28.738 0.017 0.000 0.901 65 Q HN 0.493 nan 8.270 nan 0.000 0.422 66 N N -0.060 118.667 118.700 0.045 0.000 2.331 66 N HA -0.071 4.668 4.740 -0.001 0.000 0.180 66 N C 1.551 177.094 175.510 0.054 0.000 1.019 66 N CA 1.029 54.106 53.050 0.045 0.000 0.881 66 N CB -0.106 38.398 38.487 0.028 0.000 0.972 66 N HN 0.218 nan 8.380 nan 0.000 0.435 67 A N 1.476 124.335 122.820 0.065 0.000 1.883 67 A HA -0.165 4.154 4.320 -0.001 0.000 0.217 67 A C 2.088 179.700 177.584 0.046 0.000 1.186 67 A CA 1.662 53.738 52.037 0.065 0.000 0.624 67 A CB -0.734 18.338 19.000 0.119 0.000 0.822 67 A HN 0.316 nan 8.150 nan 0.000 0.444 68 N N -0.240 118.503 118.700 0.072 0.000 2.120 68 N HA -0.063 4.677 4.740 -0.001 0.000 0.188 68 N C 1.939 177.514 175.510 0.108 0.000 1.024 68 N CA 1.999 55.074 53.050 0.041 0.000 0.852 68 N CB -0.645 37.925 38.487 0.139 0.000 1.003 68 N HN 0.426 nan 8.380 nan 0.000 0.424 69 L N 0.983 122.308 121.223 0.170 0.000 1.989 69 L HA -0.078 4.261 4.340 -0.001 0.000 0.211 69 L C 2.434 179.389 176.870 0.141 0.000 1.071 69 L CA 1.984 56.943 54.840 0.198 0.000 0.749 69 L CB -1.639 40.483 42.059 0.105 0.000 0.890 69 L HN 0.214 nan 8.230 nan 0.000 0.431 70 R N -0.180 120.363 120.500 0.071 0.000 2.096 70 R HA -0.132 4.207 4.340 -0.001 0.000 0.240 70 R C 2.635 178.946 176.300 0.019 0.000 1.139 70 R CA 1.388 57.512 56.100 0.041 0.000 0.952 70 R CB -0.676 29.636 30.300 0.021 0.000 0.854 70 R HN 0.699 nan 8.270 nan 0.000 0.436 71 A N 0.639 123.435 122.820 -0.039 0.000 1.933 71 A HA -0.158 4.161 4.320 -0.001 0.000 0.218 71 A C 1.888 179.408 177.584 -0.106 0.000 1.175 71 A CA 1.232 53.198 52.037 -0.119 0.000 0.628 71 A CB -0.539 18.320 19.000 -0.236 0.000 0.814 71 A HN 0.189 nan 8.150 nan 0.000 0.444 72 F N 0.132 120.091 119.950 0.015 0.000 2.186 72 F HA -0.027 4.499 4.527 -0.001 0.000 0.299 72 F C 2.769 178.572 175.800 0.005 0.000 1.090 72 F CA 0.556 58.562 58.000 0.009 0.000 1.307 72 F CB -0.743 38.254 39.000 -0.004 0.000 1.019 72 F HN 0.254 nan 8.300 nan 0.000 0.489 73 A N -0.204 122.727 122.820 0.184 0.000 1.978 73 A HA -0.078 4.241 4.320 -0.001 0.000 0.220 73 A C 2.277 179.905 177.584 0.074 0.000 1.170 73 A CA 1.719 53.818 52.037 0.103 0.000 0.636 73 A CB -1.143 17.898 19.000 0.069 0.000 0.810 73 A HN 0.278 nan 8.150 nan 0.000 0.448 74 A N -2.067 120.788 122.820 0.058 0.000 2.251 74 A HA 0.418 4.738 4.320 -0.001 0.000 0.209 74 A C 1.789 179.398 177.584 0.043 0.000 1.187 74 A CA 1.159 53.217 52.037 0.034 0.000 0.823 74 A CB -0.816 18.188 19.000 0.007 0.000 0.846 74 A HN 1.889 nan 8.150 nan 0.000 0.486 75 G N -1.148 107.699 108.800 0.079 0.000 2.136 75 G HA2 -0.204 3.755 3.960 -0.001 0.000 0.242 75 G HA3 -0.204 3.755 3.960 -0.001 0.000 0.242 75 G C 0.173 175.116 174.900 0.072 0.000 0.989 75 G CA 0.097 45.252 45.100 0.091 0.000 0.682 75 G HN 0.796 nan 8.290 nan 0.000 0.522 76 V N 2.198 122.126 119.914 0.022 0.000 2.485 76 V HA 0.465 4.585 4.120 -0.001 0.000 0.287 76 V C 1.243 177.342 176.094 0.007 0.000 1.022 76 V CA 0.854 63.141 62.300 -0.022 0.000 1.067 76 V CB 0.576 32.337 31.823 -0.103 0.000 0.967 76 V HN 0.796 nan 8.190 nan 0.000 0.479 77 T N 3.170 117.752 114.554 0.048 0.000 2.950 77 T HA 0.490 4.840 4.350 -0.001 0.000 0.288 77 T C -1.982 172.775 174.700 0.094 0.000 1.035 77 T CA -2.177 59.982 62.100 0.099 0.000 1.028 77 T CB 2.123 71.058 68.868 0.111 0.000 1.109 77 T HN 0.318 nan 8.240 nan 0.000 0.514 78 P HA 0.019 nan 4.420 nan 0.000 0.217 78 P C 1.675 179.130 177.300 0.259 0.000 1.150 78 P CA 1.401 64.620 63.100 0.197 0.000 0.832 78 P CB -0.283 31.587 31.700 0.283 0.000 0.787 79 A N -0.131 122.819 122.820 0.217 0.000 1.908 79 A HA -0.274 4.045 4.320 -0.001 0.000 0.218 79 A C 2.195 179.877 177.584 0.163 0.000 1.181 79 A CA 1.664 53.822 52.037 0.201 0.000 0.627 79 A CB -1.319 17.751 19.000 0.117 0.000 0.818 79 A HN 0.225 nan 8.150 nan 0.000 0.445 80 Q N -1.229 118.631 119.800 0.101 0.000 2.167 80 Q HA -0.140 4.199 4.340 -0.001 0.000 0.202 80 Q C 2.233 178.247 176.000 0.024 0.000 0.970 80 Q CA 1.345 57.181 55.803 0.056 0.000 0.855 80 Q CB -0.411 28.347 28.738 0.033 0.000 0.911 80 Q HN 0.761 nan 8.270 nan 0.000 0.438 81 C N -0.150 119.146 119.300 -0.005 0.000 2.440 81 C HA -0.094 4.366 4.460 -0.001 0.000 0.278 81 C C 2.215 177.092 174.990 -0.188 0.000 1.295 81 C CA 0.373 59.316 59.018 -0.125 0.000 1.738 81 C CB -0.951 26.667 27.740 -0.205 0.000 1.987 81 C HN 0.432 nan 8.230 nan 0.000 0.492 82 F N 1.322 121.261 119.950 -0.019 0.000 2.293 82 F HA -0.072 4.454 4.527 -0.001 0.000 0.300 82 F C 2.326 178.105 175.800 -0.035 0.000 1.086 82 F CA 1.373 59.347 58.000 -0.043 0.000 1.375 82 F CB -0.537 38.424 39.000 -0.066 0.000 1.045 82 F HN 0.368 nan 8.300 nan 0.000 0.516 83 E N -0.421 119.852 120.200 0.121 0.000 2.107 83 E HA -0.185 4.164 4.350 -0.001 0.000 0.191 83 E C 2.228 178.844 176.600 0.027 0.000 0.982 83 E CA 1.103 57.543 56.400 0.066 0.000 0.809 83 E CB -0.187 29.542 29.700 0.049 0.000 0.756 83 E HN 0.402 nan 8.360 nan 0.000 0.459 84 M N 0.469 120.067 119.600 -0.002 0.000 2.117 84 M HA -0.163 4.316 4.480 -0.001 0.000 0.262 84 M C 2.272 178.556 176.300 -0.028 0.000 1.065 84 M CA 1.329 56.614 55.300 -0.024 0.000 1.114 84 M CB -0.223 32.346 32.600 -0.052 0.000 1.361 84 M HN 0.129 nan 8.290 nan 0.000 0.408 85 L N -0.284 120.908 121.223 -0.051 0.000 2.046 85 L HA -0.178 4.162 4.340 -0.001 0.000 0.208 85 L C 2.832 179.706 176.870 0.007 0.000 1.077 85 L CA 1.222 56.034 54.840 -0.046 0.000 0.747 85 L CB -0.879 41.117 42.059 -0.107 0.000 0.896 85 L HN 0.300 nan 8.230 nan 0.000 0.432 86 A N 0.063 122.903 122.820 0.033 0.000 1.902 86 A HA -0.151 4.168 4.320 -0.001 0.000 0.217 86 A C 2.237 179.831 177.584 0.017 0.000 1.181 86 A CA 1.414 53.472 52.037 0.034 0.000 0.623 86 A CB -0.654 18.372 19.000 0.042 0.000 0.818 86 A HN 0.370 nan 8.150 nan 0.000 0.443 87 L N -0.776 120.454 121.223 0.012 0.000 2.093 87 L HA -0.120 4.219 4.340 -0.001 0.000 0.208 87 L C 2.404 179.279 176.870 0.009 0.000 1.085 87 L CA 0.984 55.826 54.840 0.003 0.000 0.755 87 L CB -0.508 41.551 42.059 0.001 0.000 0.904 87 L HN 0.352 nan 8.230 nan 0.000 0.435 88 I N -0.299 120.288 120.570 0.028 0.000 2.226 88 I HA -0.261 3.909 4.170 -0.001 0.000 0.245 88 I C 2.790 178.967 176.117 0.100 0.000 1.100 88 I CA 0.886 62.237 61.300 0.086 0.000 1.374 88 I CB -0.225 37.809 38.000 0.056 0.000 1.057 88 I HN 0.200 nan 8.210 nan 0.000 0.413 89 R N 1.543 122.070 120.500 0.046 0.000 2.092 89 R HA -0.145 4.194 4.340 -0.001 0.000 0.231 89 R C 1.919 178.223 176.300 0.008 0.000 1.119 89 R CA 1.586 57.707 56.100 0.035 0.000 0.970 89 R CB -0.444 29.869 30.300 0.021 0.000 0.864 89 R HN 0.357 nan 8.270 nan 0.000 0.440 90 E N -0.201 119.993 120.200 -0.010 0.000 2.268 90 E HA -0.151 4.198 4.350 -0.001 0.000 0.195 90 E C 1.594 178.143 176.600 -0.084 0.000 0.995 90 E CA 1.168 57.547 56.400 -0.035 0.000 0.836 90 E CB 0.096 29.778 29.700 -0.029 0.000 0.763 90 E HN 0.336 nan 8.360 nan 0.000 0.491 91 K N -0.515 119.804 120.400 -0.135 0.000 2.211 91 K HA 0.050 4.369 4.320 -0.001 0.000 0.201 91 K C 0.237 176.518 176.600 -0.532 0.000 1.052 91 K CA 0.561 56.639 56.287 -0.348 0.000 0.973 91 K CB 0.465 32.690 32.500 -0.460 0.000 0.766 91 K HN 0.078 nan 8.250 nan 0.000 0.466 92 H N 0.319 119.372 119.070 -0.028 0.000 2.991 92 H HA 0.123 4.679 4.556 -0.001 0.000 0.304 92 H C -2.133 173.172 175.328 -0.038 0.000 1.040 92 H CA -1.830 54.197 56.048 -0.035 0.000 1.410 92 H CB 1.577 31.314 29.762 -0.042 0.000 1.529 92 H HN 0.010 nan 8.280 nan 0.000 0.509 93 P HA -0.080 nan 4.420 nan 0.000 0.227 93 P C 1.203 178.502 177.300 -0.001 0.000 1.161 93 P CA 0.897 64.004 63.100 0.012 0.000 0.788 93 P CB 0.447 32.144 31.700 -0.004 0.000 0.822 94 T N -4.057 110.495 114.554 -0.003 0.000 2.971 94 T HA 0.182 4.531 4.350 -0.001 0.000 0.252 94 T C 0.912 175.560 174.700 -0.087 0.000 1.022 94 T CA -0.334 61.741 62.100 -0.041 0.000 0.980 94 T CB -0.632 68.215 68.868 -0.036 0.000 1.044 94 T HN -0.030 nan 8.240 nan 0.000 0.501 95 I N 3.922 124.444 120.570 -0.079 0.000 2.668 95 I HA 0.239 4.408 4.170 -0.001 0.000 0.285 95 I C -2.547 173.447 176.117 -0.204 0.000 1.168 95 I CA -2.389 58.825 61.300 -0.143 0.000 1.424 95 I CB 1.034 38.950 38.000 -0.139 0.000 1.377 95 I HN 0.025 nan 8.210 nan 0.000 0.560 96 P HA 0.255 nan 4.420 nan 0.000 0.271 96 P C -1.026 176.092 177.300 -0.305 0.000 1.216 96 P CA 0.190 62.963 63.100 -0.544 0.000 0.771 96 P CB 0.510 31.526 31.700 -1.139 0.000 0.864 97 I N 2.628 123.097 120.570 -0.169 0.000 2.410 97 I HA 0.489 4.659 4.170 -0.001 0.000 0.286 97 I C 0.580 176.772 176.117 0.124 0.000 1.009 97 I CA -0.315 60.971 61.300 -0.023 0.000 1.111 97 I CB 2.023 40.008 38.000 -0.025 0.000 1.262 97 I HN 0.349 nan 8.210 nan 0.000 0.443 98 G N 6.829 115.757 108.800 0.212 0.000 2.448 98 G HA2 0.754 4.714 3.960 -0.001 0.000 0.324 98 G HA3 0.754 4.714 3.960 -0.001 0.000 0.324 98 G C -0.936 174.084 174.900 0.199 0.000 1.203 98 G CA -0.555 44.729 45.100 0.306 0.000 0.954 98 G HN 0.386 nan 8.290 nan 0.000 0.480 99 L N 1.836 123.166 121.223 0.177 0.000 2.334 99 L HA 0.481 4.820 4.340 -0.001 0.000 0.275 99 L C -0.412 176.545 176.870 0.145 0.000 1.036 99 L CA -1.082 53.836 54.840 0.131 0.000 0.807 99 L CB 1.992 44.116 42.059 0.108 0.000 1.231 99 L HN 0.197 nan 8.230 nan 0.000 0.438 100 L N 4.347 125.662 121.223 0.154 0.000 2.276 100 L HA 0.505 4.844 4.340 -0.001 0.000 0.286 100 L C -0.779 176.094 176.870 0.005 0.000 1.024 100 L CA -0.058 54.841 54.840 0.098 0.000 0.826 100 L CB 1.241 43.452 42.059 0.253 0.000 1.211 100 L HN 0.615 nan 8.230 nan 0.000 0.422 101 M N 4.560 124.069 119.600 -0.151 0.000 2.716 101 M HA 0.419 4.898 4.480 -0.001 0.000 0.307 101 M C -1.189 174.808 176.300 -0.505 0.000 1.223 101 M CA -0.563 54.604 55.300 -0.221 0.000 0.871 101 M CB 1.941 34.400 32.600 -0.235 0.000 1.739 101 M HN 0.342 nan 8.290 nan 0.000 0.475 102 Y N -0.700 119.376 120.300 -0.372 0.000 2.409 102 Y HA 0.506 5.056 4.550 -0.001 0.000 0.339 102 Y C 1.230 176.827 175.900 -0.504 0.000 1.033 102 Y CA -0.204 57.594 58.100 -0.503 0.000 1.094 102 Y CB 1.756 39.667 38.460 -0.915 0.000 1.210 102 Y HN 0.879 nan 8.280 nan 0.000 0.456 103 A N 2.150 124.810 122.820 -0.268 0.000 1.927 103 A HA -0.323 3.996 4.320 -0.001 0.000 0.220 103 A C 1.955 179.504 177.584 -0.059 0.000 1.185 103 A CA 2.568 54.498 52.037 -0.178 0.000 0.639 103 A CB -0.649 18.251 19.000 -0.166 0.000 0.820 103 A HN 0.912 nan 8.150 nan 0.000 0.451 104 N N -0.845 117.794 118.700 -0.101 0.000 2.223 104 N HA -0.099 4.641 4.740 -0.001 0.000 0.185 104 N C 1.341 176.878 175.510 0.044 0.000 1.016 104 N CA 1.028 54.109 53.050 0.051 0.000 0.863 104 N CB -0.238 38.341 38.487 0.153 0.000 0.983 104 N HN 0.280 nan 8.380 nan 0.000 0.429 105 L N -0.275 120.868 121.223 -0.132 0.000 2.217 105 L HA 0.017 4.356 4.340 -0.001 0.000 0.211 105 L C 1.957 178.707 176.870 -0.199 0.000 1.107 105 L CA 0.819 55.617 54.840 -0.071 0.000 0.783 105 L CB -0.680 41.327 42.059 -0.087 0.000 0.919 105 L HN 0.071 nan 8.230 nan 0.000 0.442 106 V N -1.627 118.055 119.914 -0.387 0.000 2.407 106 V HA -0.219 3.900 4.120 -0.001 0.000 0.245 106 V C 2.161 178.219 176.094 -0.061 0.000 1.041 106 V CA 1.237 63.154 62.300 -0.638 0.000 1.040 106 V CB -0.561 30.954 31.823 -0.513 0.000 0.671 106 V HN 0.344 nan 8.190 nan 0.000 0.455 107 F N 1.610 121.534 119.950 -0.045 0.000 2.367 107 F HA -0.037 4.490 4.527 -0.001 0.000 0.298 107 F C 2.120 177.926 175.800 0.011 0.000 1.094 107 F CA 1.261 59.261 58.000 -0.001 0.000 1.409 107 F CB -0.346 38.691 39.000 0.061 0.000 1.064 107 F HN 0.206 nan 8.300 nan 0.000 0.528 108 N N 1.295 120.057 118.700 0.104 0.000 2.058 108 N HA -0.360 4.379 4.740 -0.001 0.000 0.200 108 N C 1.235 176.694 175.510 -0.084 0.000 1.033 108 N CA 2.281 55.355 53.050 0.041 0.000 0.880 108 N CB -0.585 37.965 38.487 0.105 0.000 1.069 108 N HN 0.309 nan 8.380 nan 0.000 0.461 109 N N -0.209 118.459 118.700 -0.053 0.000 2.279 109 N HA 0.246 4.986 4.740 -0.001 0.000 0.226 109 N C -1.157 174.286 175.510 -0.113 0.000 1.126 109 N CA 0.542 53.550 53.050 -0.071 0.000 0.846 109 N CB 0.356 38.833 38.487 -0.017 0.000 1.050 109 N HN 0.500 nan 8.380 nan 0.000 0.502 110 G N 0.435 109.114 108.800 -0.202 0.000 3.233 110 G HA2 -0.138 3.821 3.960 -0.001 0.000 0.686 110 G HA3 -0.138 3.821 3.960 -0.001 0.000 0.686 110 G C 0.571 175.426 174.900 -0.075 0.000 1.153 110 G CA -0.374 44.610 45.100 -0.194 0.000 0.853 110 G HN 0.160 nan 8.290 nan 0.000 0.582 111 I N 1.004 121.523 120.570 -0.085 0.000 2.142 111 I HA -0.154 4.016 4.170 -0.001 0.000 0.240 111 I C 2.493 178.727 176.117 0.196 0.000 1.078 111 I CA 2.011 63.339 61.300 0.047 0.000 1.343 111 I CB -0.193 37.736 38.000 -0.119 0.000 1.046 111 I HN 0.741 nan 8.210 nan 0.000 0.405 112 D N 0.875 121.333 120.400 0.096 0.000 2.123 112 D HA -0.198 4.442 4.640 -0.001 0.000 0.196 112 D C 2.157 178.456 176.300 -0.003 0.000 0.992 112 D CA 1.612 55.686 54.000 0.123 0.000 0.833 112 D CB 0.046 40.912 40.800 0.110 0.000 0.954 112 D HN 0.320 nan 8.370 nan 0.000 0.455 113 A N -0.605 122.201 122.820 -0.022 0.000 1.933 113 A HA -0.128 4.191 4.320 -0.001 0.000 0.218 113 A C 2.128 179.629 177.584 -0.139 0.000 1.175 113 A CA 1.178 53.158 52.037 -0.095 0.000 0.628 113 A CB -1.095 17.860 19.000 -0.075 0.000 0.814 113 A HN 0.447 nan 8.150 nan 0.000 0.444 114 F N -0.766 119.082 119.950 -0.170 0.000 2.113 114 F HA -0.160 4.367 4.527 -0.001 0.000 0.297 114 F C 2.060 177.688 175.800 -0.287 0.000 1.103 114 F CA 1.734 59.594 58.000 -0.233 0.000 1.248 114 F CB -0.348 38.526 39.000 -0.209 0.000 0.999 114 F HN 0.296 nan 8.300 nan 0.000 0.475 115 Y N 0.015 120.287 120.300 -0.047 0.000 2.352 115 Y HA -0.054 4.495 4.550 -0.001 0.000 0.292 115 Y C 2.514 178.141 175.900 -0.455 0.000 1.136 115 Y CA 1.001 59.011 58.100 -0.150 0.000 1.227 115 Y CB -1.033 37.451 38.460 0.041 0.000 0.991 115 Y HN 0.163 nan 8.280 nan 0.000 0.545 116 A N 0.078 122.523 122.820 -0.625 0.000 1.930 116 A HA -0.200 4.120 4.320 -0.001 0.000 0.217 116 A C 2.171 179.569 177.584 -0.310 0.000 1.175 116 A CA 1.746 53.443 52.037 -0.566 0.000 0.627 116 A CB -0.497 18.237 19.000 -0.442 0.000 0.815 116 A HN 0.332 nan 8.150 nan 0.000 0.443 117 R N -0.380 119.859 120.500 -0.434 0.000 2.092 117 R HA -0.073 4.266 4.340 -0.001 0.000 0.231 117 R C 1.946 178.016 176.300 -0.383 0.000 1.119 117 R CA 1.953 57.734 56.100 -0.532 0.000 0.970 117 R CB -1.361 28.360 30.300 -0.965 0.000 0.864 117 R HN 0.518 nan 8.270 nan 0.000 0.440 118 C N 0.356 119.456 119.300 -0.332 0.000 2.413 118 C HA -0.080 4.379 4.460 -0.001 0.000 0.276 118 C C 2.486 177.489 174.990 0.021 0.000 1.236 118 C CA 1.226 60.214 59.018 -0.049 0.000 1.735 118 C CB -0.817 26.880 27.740 -0.073 0.000 2.031 118 C HN 0.658 nan 8.230 nan 0.000 0.474 119 E N 0.319 120.529 120.200 0.016 0.000 2.051 119 E HA -0.289 4.061 4.350 -0.001 0.000 0.192 119 E C 2.263 178.883 176.600 0.034 0.000 0.991 119 E CA 1.273 57.713 56.400 0.067 0.000 0.799 119 E CB -0.340 29.436 29.700 0.126 0.000 0.748 119 E HN 0.674 nan 8.360 nan 0.000 0.449 120 Q N 0.336 120.129 119.800 -0.012 0.000 2.112 120 Q HA -0.170 4.169 4.340 -0.001 0.000 0.206 120 Q C 2.197 178.201 176.000 0.006 0.000 0.987 120 Q CA 2.263 58.055 55.803 -0.018 0.000 0.858 120 Q CB -0.016 28.680 28.738 -0.069 0.000 0.905 120 Q HN 0.396 nan 8.270 nan 0.000 0.420 121 V N -4.148 115.784 119.914 0.030 0.000 3.541 121 V HA 0.349 4.469 4.120 -0.001 0.000 0.267 121 V C 1.061 177.187 176.094 0.053 0.000 1.213 121 V CA 0.907 63.245 62.300 0.063 0.000 1.149 121 V CB 0.088 32.001 31.823 0.150 0.000 0.822 121 V HN 0.455 nan 8.190 nan 0.000 0.462 122 G N -0.109 108.721 108.800 0.050 0.000 2.131 122 G HA2 -0.184 3.776 3.960 -0.001 0.000 0.223 122 G HA3 -0.184 3.776 3.960 -0.001 0.000 0.223 122 G C -0.009 174.920 174.900 0.047 0.000 0.990 122 G CA -0.040 45.086 45.100 0.043 0.000 0.671 122 G HN 0.693 nan 8.290 nan 0.000 0.521 123 V N 0.780 120.735 119.914 0.067 0.000 2.811 123 V HA 0.244 4.364 4.120 -0.001 0.000 0.302 123 V C 1.211 177.375 176.094 0.117 0.000 1.063 123 V CA 0.752 63.099 62.300 0.079 0.000 1.088 123 V CB 1.343 33.219 31.823 0.088 0.000 0.982 123 V HN 0.336 nan 8.190 nan 0.000 0.485 124 D N 1.113 121.600 120.400 0.145 0.000 2.379 124 D HA 0.098 4.737 4.640 -0.001 0.000 0.218 124 D C 0.704 177.227 176.300 0.371 0.000 1.006 124 D CA 0.842 54.976 54.000 0.225 0.000 0.893 124 D CB 0.853 41.720 40.800 0.112 0.000 1.019 124 D HN 0.669 nan 8.370 nan 0.000 0.503 125 S N -0.415 115.516 115.700 0.385 0.000 2.607 125 S HA 0.620 5.089 4.470 -0.001 0.000 0.273 125 S C -1.046 173.715 174.600 0.267 0.000 1.148 125 S CA -0.741 57.654 58.200 0.325 0.000 0.833 125 S CB 2.621 65.992 63.200 0.285 0.000 1.130 125 S HN -0.164 nan 8.310 nan 0.000 0.470 126 V N 1.798 121.854 119.914 0.236 0.000 2.623 126 V HA 0.543 4.662 4.120 -0.001 0.000 0.304 126 V C -1.004 175.138 176.094 0.079 0.000 1.054 126 V CA -0.619 61.807 62.300 0.211 0.000 0.882 126 V CB 1.608 33.634 31.823 0.338 0.000 1.002 126 V HN 0.931 nan 8.190 nan 0.000 0.424 127 L N 5.739 126.966 121.223 0.006 0.000 2.298 127 L HA 0.674 5.013 4.340 -0.001 0.000 0.284 127 L C -0.917 175.828 176.870 -0.209 0.000 1.013 127 L CA -0.523 54.240 54.840 -0.128 0.000 0.824 127 L CB 1.596 43.604 42.059 -0.084 0.000 1.221 127 L HN 0.496 nan 8.230 nan 0.000 0.418 128 V N 5.749 125.478 119.914 -0.307 0.000 2.318 128 V HA 0.274 4.394 4.120 -0.001 0.000 0.271 128 V C 1.136 176.961 176.094 -0.448 0.000 1.030 128 V CA 0.072 62.130 62.300 -0.403 0.000 0.844 128 V CB 0.884 32.415 31.823 -0.487 0.000 1.015 128 V HN 0.991 nan 8.190 nan 0.000 0.460 129 A N 4.050 126.556 122.820 -0.523 0.000 1.940 129 A HA -0.141 4.178 4.320 -0.001 0.000 0.219 129 A C 1.460 178.852 177.584 -0.319 0.000 1.176 129 A CA 1.846 53.600 52.037 -0.471 0.000 0.631 129 A CB -0.216 18.371 19.000 -0.688 0.000 0.814 129 A HN 0.902 nan 8.150 nan 0.000 0.446 130 D N -0.894 119.328 120.400 -0.297 0.000 2.491 130 D HA 0.259 4.899 4.640 -0.001 0.000 0.228 130 D C -0.443 175.724 176.300 -0.221 0.000 1.183 130 D CA -0.176 53.728 54.000 -0.159 0.000 0.827 130 D CB -0.154 40.639 40.800 -0.012 0.000 0.989 130 D HN 0.056 nan 8.370 nan 0.000 0.494 131 V N 2.667 122.388 119.914 -0.323 0.000 2.325 131 V HA 0.329 4.448 4.120 -0.001 0.000 0.280 131 V C -2.052 173.891 176.094 -0.252 0.000 1.016 131 V CA -1.301 60.777 62.300 -0.371 0.000 0.818 131 V CB 1.795 33.181 31.823 -0.729 0.000 1.019 131 V HN 0.122 nan 8.190 nan 0.000 0.434 132 P HA 0.200 nan 4.420 nan 0.000 0.276 132 P C 1.278 178.609 177.300 0.053 0.000 1.261 132 P CA -0.185 62.892 63.100 -0.038 0.000 0.800 132 P CB 1.686 33.374 31.700 -0.020 0.000 1.066 133 V N -1.079 118.941 119.914 0.176 0.000 2.469 133 V HA -0.267 3.852 4.120 -0.001 0.000 0.251 133 V C 1.946 178.150 176.094 0.183 0.000 1.064 133 V CA 2.066 64.556 62.300 0.316 0.000 1.066 133 V CB -1.708 30.290 31.823 0.292 0.000 0.667 133 V HN 0.380 nan 8.190 nan 0.000 0.461 134 E N 0.697 120.960 120.200 0.106 0.000 2.160 134 E HA -0.138 4.211 4.350 -0.001 0.000 0.195 134 E C 2.044 178.678 176.600 0.057 0.000 0.991 134 E CA 1.616 58.058 56.400 0.071 0.000 0.810 134 E CB -0.197 29.528 29.700 0.042 0.000 0.742 134 E HN 0.718 nan 8.360 nan 0.000 0.466 135 E N -0.674 119.555 120.200 0.048 0.000 2.501 135 E HA 0.083 4.432 4.350 -0.001 0.000 0.201 135 E C 1.220 177.890 176.600 0.117 0.000 1.016 135 E CA 0.287 56.722 56.400 0.058 0.000 0.920 135 E CB 0.694 30.403 29.700 0.015 0.000 1.023 135 E HN 0.225 nan 8.360 nan 0.000 0.474 136 S N 0.124 115.889 115.700 0.108 0.000 2.522 136 S HA 0.049 4.518 4.470 -0.001 0.000 0.227 136 S C 2.110 176.825 174.600 0.193 0.000 0.986 136 S CA 0.587 58.884 58.200 0.162 0.000 0.929 136 S CB 0.086 63.421 63.200 0.225 0.000 0.769 136 S HN 0.186 nan 8.310 nan 0.000 0.529 137 A N 3.911 126.779 122.820 0.079 0.000 1.881 137 A HA -0.089 4.231 4.320 -0.001 0.000 0.219 137 A C 0.516 178.110 177.584 0.016 0.000 1.215 137 A CA 1.978 54.012 52.037 -0.005 0.000 0.648 137 A CB -1.959 17.023 19.000 -0.030 0.000 0.832 137 A HN 0.636 nan 8.150 nan 0.000 0.455 138 P HA -0.115 nan 4.420 nan 0.000 0.220 138 P C 1.118 178.311 177.300 -0.177 0.000 1.148 138 P CA 1.063 64.099 63.100 -0.106 0.000 0.803 138 P CB -0.232 31.362 31.700 -0.177 0.000 0.782 139 F N 1.648 121.586 119.950 -0.020 0.000 2.128 139 F HA -0.035 4.492 4.527 -0.001 0.000 0.295 139 F C 2.859 178.508 175.800 -0.252 0.000 1.100 139 F CA 1.263 59.232 58.000 -0.053 0.000 1.260 139 F CB -1.064 37.952 39.000 0.026 0.000 1.009 139 F HN -0.137 nan 8.300 nan 0.000 0.476 140 R N 0.624 121.162 120.500 0.062 0.000 2.092 140 R HA -0.139 4.200 4.340 -0.001 0.000 0.231 140 R C 1.780 178.029 176.300 -0.085 0.000 1.119 140 R CA 1.526 57.626 56.100 -0.000 0.000 0.970 140 R CB -0.966 29.422 30.300 0.146 0.000 0.864 140 R HN 0.314 nan 8.270 nan 0.000 0.440 141 Q N 1.034 120.781 119.800 -0.088 0.000 2.050 141 Q HA -0.050 4.289 4.340 -0.001 0.000 0.202 141 Q C 2.388 178.316 176.000 -0.120 0.000 0.980 141 Q CA 1.867 57.616 55.803 -0.089 0.000 0.840 141 Q CB -0.177 28.518 28.738 -0.071 0.000 0.898 141 Q HN 0.541 nan 8.270 nan 0.000 0.424 142 A N 0.934 123.647 122.820 -0.180 0.000 1.930 142 A HA -0.088 4.231 4.320 -0.001 0.000 0.217 142 A C 2.262 179.709 177.584 -0.228 0.000 1.175 142 A CA 1.456 53.415 52.037 -0.131 0.000 0.627 142 A CB -0.774 18.172 19.000 -0.091 0.000 0.815 142 A HN 0.392 nan 8.150 nan 0.000 0.443 143 A N 0.084 122.522 122.820 -0.638 0.000 1.858 143 A HA -0.074 4.246 4.320 -0.001 0.000 0.216 143 A C 2.156 179.710 177.584 -0.051 0.000 1.190 143 A CA 1.541 53.314 52.037 -0.440 0.000 0.617 143 A CB -0.703 18.091 19.000 -0.343 0.000 0.827 143 A HN 0.470 nan 8.150 nan 0.000 0.443 144 L N -1.074 120.113 121.223 -0.061 0.000 2.042 144 L HA -0.201 4.138 4.340 -0.001 0.000 0.210 144 L C 2.800 179.645 176.870 -0.042 0.000 1.076 144 L CA 1.469 56.301 54.840 -0.013 0.000 0.749 144 L CB -0.559 41.493 42.059 -0.012 0.000 0.893 144 L HN 0.364 nan 8.230 nan 0.000 0.432 145 R N -0.614 119.823 120.500 -0.104 0.000 2.159 145 R HA -0.143 4.196 4.340 -0.001 0.000 0.237 145 R C 0.982 177.040 176.300 -0.402 0.000 1.131 145 R CA 1.112 57.059 56.100 -0.254 0.000 0.982 145 R CB -0.249 29.845 30.300 -0.343 0.000 0.868 145 R HN 0.512 nan 8.270 nan 0.000 0.453 146 H N -0.292 118.796 119.070 0.030 0.000 2.486 146 H HA 0.239 4.794 4.556 -0.001 0.000 0.284 146 H C -0.293 175.083 175.328 0.080 0.000 1.103 146 H CA -0.426 55.660 56.048 0.064 0.000 1.089 146 H CB 0.252 30.079 29.762 0.109 0.000 1.603 146 H HN 0.102 nan 8.280 nan 0.000 0.557 147 N N 0.939 119.708 118.700 0.114 0.000 2.735 147 N HA -0.156 4.583 4.740 -0.001 0.000 0.248 147 N C -0.879 174.729 175.510 0.163 0.000 1.083 147 N CA 0.584 53.704 53.050 0.116 0.000 0.703 147 N CB -0.956 37.589 38.487 0.096 0.000 1.005 147 N HN 0.334 nan 8.380 nan 0.000 0.550 148 I N 0.294 120.981 120.570 0.196 0.000 2.441 148 I HA 0.439 4.608 4.170 -0.001 0.000 0.295 148 I C 0.867 177.106 176.117 0.205 0.000 0.994 148 I CA -1.249 60.199 61.300 0.246 0.000 1.144 148 I CB 1.511 39.740 38.000 0.382 0.000 1.314 148 I HN 0.075 nan 8.210 nan 0.000 0.445 149 A N 8.977 131.926 122.820 0.214 0.000 2.354 149 A HA 0.599 4.918 4.320 -0.001 0.000 0.281 149 A C -2.347 175.307 177.584 0.116 0.000 1.174 149 A CA -1.146 50.981 52.037 0.149 0.000 0.828 149 A CB -0.239 18.834 19.000 0.121 0.000 1.099 149 A HN 0.420 nan 8.150 nan 0.000 0.516 150 P HA 0.287 nan 4.420 nan 0.000 0.293 150 P C -0.712 176.545 177.300 -0.072 0.000 1.313 150 P CA -0.165 62.947 63.100 0.019 0.000 0.787 150 P CB 0.988 32.719 31.700 0.052 0.000 0.910 151 I N 4.876 125.313 120.570 -0.222 0.000 2.342 151 I HA 0.309 4.478 4.170 -0.001 0.000 0.291 151 I C 0.506 176.402 176.117 -0.368 0.000 1.010 151 I CA -0.533 60.597 61.300 -0.283 0.000 1.308 151 I CB -0.464 37.325 38.000 -0.352 0.000 1.400 151 I HN 0.241 nan 8.210 nan 0.000 0.488 152 F N 5.411 125.295 119.950 -0.110 0.000 2.470 152 F HA 0.494 5.020 4.527 -0.001 0.000 0.329 152 F C 0.530 176.304 175.800 -0.042 0.000 1.072 152 F CA -0.781 57.182 58.000 -0.062 0.000 0.989 152 F CB 1.601 40.595 39.000 -0.011 0.000 1.193 152 F HN 0.148 nan 8.300 nan 0.000 0.481 153 I N 2.370 123.003 120.570 0.105 0.000 2.315 153 I HA 0.116 4.286 4.170 -0.001 0.000 0.291 153 I C -0.461 175.693 176.117 0.061 0.000 1.006 153 I CA -0.327 60.986 61.300 0.023 0.000 1.265 153 I CB 1.166 39.078 38.000 -0.146 0.000 1.387 153 I HN 0.534 nan 8.210 nan 0.000 0.475 154 C N 10.575 129.922 119.300 0.079 0.000 2.203 154 C HA 0.462 4.922 4.460 -0.001 0.000 0.325 154 C C -1.774 173.225 174.990 0.014 0.000 1.156 154 C CA -1.607 57.439 59.018 0.047 0.000 1.597 154 C CB 0.053 27.826 27.740 0.056 0.000 2.148 154 C HN 0.558 nan 8.230 nan 0.000 0.472 155 P HA 0.252 nan 4.420 nan 0.000 0.274 155 P C -2.194 175.095 177.300 -0.018 0.000 1.246 155 P CA -0.906 62.169 63.100 -0.043 0.000 0.795 155 P CB 0.747 32.420 31.700 -0.046 0.000 1.006 156 P HA -0.080 nan 4.420 nan 0.000 0.220 156 P C 0.793 178.093 177.300 -0.001 0.000 1.152 156 P CA 1.405 64.504 63.100 -0.003 0.000 0.812 156 P CB -0.621 31.080 31.700 0.002 0.000 0.792 157 N N -0.131 118.566 118.700 -0.004 0.000 3.052 157 N HA 0.462 5.201 4.740 -0.001 0.000 0.302 157 N C 0.602 176.110 175.510 -0.003 0.000 1.332 157 N CA 0.113 53.163 53.050 -0.001 0.000 1.129 157 N CB -0.372 38.114 38.487 -0.000 0.000 1.436 157 N HN 0.330 nan 8.380 nan 0.000 0.536 158 A N 0.205 123.024 122.820 -0.002 0.000 2.580 158 A HA 0.872 5.191 4.320 -0.001 0.000 0.275 158 A C -0.515 177.069 177.584 -0.001 0.000 1.321 158 A CA -0.107 51.929 52.037 -0.003 0.000 0.924 158 A CB 0.834 19.834 19.000 -0.001 0.000 1.512 158 A HN 0.582 nan 8.150 nan 0.000 0.492 159 D N -2.573 117.825 120.400 -0.003 0.000 2.665 159 D HA 0.171 4.810 4.640 -0.001 0.000 0.287 159 D C -0.178 176.120 176.300 -0.004 0.000 1.266 159 D CA -0.237 53.762 54.000 -0.001 0.000 0.830 159 D CB 0.513 41.308 40.800 -0.008 0.000 1.356 159 D HN 0.337 nan 8.370 nan 0.000 0.437 160 D N -0.194 120.208 120.400 0.003 0.000 2.116 160 D HA -0.195 4.444 4.640 -0.001 0.000 0.193 160 D C 1.153 177.399 176.300 -0.091 0.000 0.998 160 D CA 1.776 55.776 54.000 0.001 0.000 0.836 160 D CB 0.160 40.973 40.800 0.021 0.000 0.951 160 D HN 0.300 nan 8.370 nan 0.000 0.449 161 D N -0.223 120.125 120.400 -0.087 0.000 2.106 161 D HA -0.175 4.464 4.640 -0.001 0.000 0.191 161 D C 2.158 178.369 176.300 -0.147 0.000 0.997 161 D CA 0.748 54.676 54.000 -0.121 0.000 0.834 161 D CB -0.416 40.338 40.800 -0.077 0.000 0.956 161 D HN 0.236 nan 8.370 nan 0.000 0.448 162 L N 0.879 122.043 121.223 -0.098 0.000 2.017 162 L HA -0.161 4.179 4.340 -0.001 0.000 0.208 162 L C 2.191 178.983 176.870 -0.131 0.000 1.073 162 L CA 1.276 56.059 54.840 -0.094 0.000 0.745 162 L CB -0.701 41.332 42.059 -0.043 0.000 0.894 162 L HN -0.059 nan 8.230 nan 0.000 0.432 163 L N -0.240 120.925 121.223 -0.096 0.000 2.013 163 L HA -0.226 4.113 4.340 -0.001 0.000 0.212 163 L C 2.763 179.506 176.870 -0.212 0.000 1.073 163 L CA 1.772 56.571 54.840 -0.068 0.000 0.753 163 L CB -1.153 40.948 42.059 0.070 0.000 0.890 163 L HN 0.303 nan 8.230 nan 0.000 0.432 164 R N -1.142 119.112 120.500 -0.410 0.000 2.096 164 R HA -0.163 4.176 4.340 -0.001 0.000 0.235 164 R C 2.222 178.224 176.300 -0.496 0.000 1.127 164 R CA 1.192 56.937 56.100 -0.591 0.000 0.968 164 R CB -0.262 29.669 30.300 -0.616 0.000 0.861 164 R HN 0.551 nan 8.270 nan 0.000 0.440 165 Q N -0.006 119.499 119.800 -0.490 0.000 2.046 165 Q HA -0.097 4.242 4.340 -0.001 0.000 0.200 165 Q C 2.242 177.789 176.000 -0.755 0.000 0.975 165 Q CA 1.357 56.695 55.803 -0.775 0.000 0.836 165 Q CB -0.004 28.418 28.738 -0.527 0.000 0.896 165 Q HN 0.151 nan 8.270 nan 0.000 0.428 166 V N 1.125 120.784 119.914 -0.426 0.000 2.392 166 V HA -0.293 3.826 4.120 -0.001 0.000 0.249 166 V C 2.221 178.147 176.094 -0.280 0.000 1.059 166 V CA 1.875 63.972 62.300 -0.339 0.000 1.051 166 V CB -0.884 30.875 31.823 -0.107 0.000 0.658 166 V HN 0.392 nan 8.190 nan 0.000 0.455 167 A N 0.463 123.146 122.820 -0.227 0.000 1.929 167 A HA -0.149 4.170 4.320 -0.001 0.000 0.216 167 A C 2.472 179.967 177.584 -0.149 0.000 1.176 167 A CA 1.972 53.939 52.037 -0.117 0.000 0.628 167 A CB -0.518 18.474 19.000 -0.014 0.000 0.816 167 A HN 0.672 nan 8.150 nan 0.000 0.444 168 S N -1.863 113.658 115.700 -0.298 0.000 2.446 168 S HA -0.010 4.459 4.470 -0.001 0.000 0.225 168 S C 1.710 176.244 174.600 -0.110 0.000 1.016 168 S CA 0.753 58.814 58.200 -0.231 0.000 0.943 168 S CB -0.520 62.485 63.200 -0.325 0.000 0.786 168 S HN 0.490 nan 8.310 nan 0.000 0.508 169 Y N 2.678 122.789 120.300 -0.316 0.000 2.397 169 Y HA 0.415 4.964 4.550 -0.001 0.000 0.292 169 Y C 1.880 177.654 175.900 -0.210 0.000 1.115 169 Y CA -0.809 57.050 58.100 -0.402 0.000 1.208 169 Y CB -1.193 36.694 38.460 -0.954 0.000 1.046 169 Y HN 0.354 nan 8.280 nan 0.000 0.552 170 G N 0.377 109.148 108.800 -0.049 0.000 2.572 170 G HA2 0.478 4.437 3.960 -0.001 0.000 0.261 170 G HA3 0.478 4.437 3.960 -0.001 0.000 0.261 170 G C -0.693 174.290 174.900 0.138 0.000 1.197 170 G CA -0.162 45.081 45.100 0.237 0.000 0.870 170 G HN 0.064 nan 8.290 nan 0.000 0.548 171 R N -1.803 118.766 120.500 0.114 0.000 2.734 171 R HA 0.620 4.959 4.340 -0.001 0.000 0.271 171 R C 0.770 177.067 176.300 -0.005 0.000 1.021 171 R CA 0.655 56.800 56.100 0.075 0.000 0.893 171 R CB 1.423 31.787 30.300 0.105 0.000 1.244 171 R HN 1.454 nan 8.270 nan 0.000 0.464 172 G N 0.413 109.242 108.800 0.047 0.000 5.426 172 G HA2 -0.319 3.640 3.960 -0.001 0.000 0.297 172 G HA3 -0.319 3.640 3.960 -0.001 0.000 0.297 172 G C -0.841 174.092 174.900 0.055 0.000 1.422 172 G CA 0.954 46.020 45.100 -0.057 0.000 0.938 172 G HN 1.048 nan 8.290 nan 0.000 0.754 173 Y N -1.103 119.111 120.300 -0.143 0.000 2.609 173 Y HA 0.741 5.290 4.550 -0.001 0.000 0.336 173 Y C -0.484 175.408 175.900 -0.013 0.000 1.129 173 Y CA -0.577 57.487 58.100 -0.060 0.000 1.040 173 Y CB 0.854 39.320 38.460 0.010 0.000 1.310 173 Y HN 0.313 nan 8.280 nan 0.000 0.460 174 T N 3.000 117.617 114.554 0.104 0.000 2.744 174 T HA 0.174 4.523 4.350 -0.001 0.000 0.291 174 T C -1.403 173.433 174.700 0.227 0.000 0.957 174 T CA -0.245 61.903 62.100 0.080 0.000 1.002 174 T CB 0.043 68.948 68.868 0.061 0.000 0.919 174 T HN 0.571 nan 8.240 nan 0.000 0.468 175 Y N 4.573 124.926 120.300 0.088 0.000 2.624 175 Y HA 0.364 4.914 4.550 -0.001 0.000 0.354 175 Y C -0.251 175.693 175.900 0.073 0.000 1.051 175 Y CA -1.377 56.837 58.100 0.191 0.000 1.377 175 Y CB 0.059 38.590 38.460 0.118 0.000 1.168 175 Y HN 0.451 nan 8.280 nan 0.000 0.525 176 L N 7.737 129.026 121.223 0.110 0.000 2.295 176 L HA 0.319 4.658 4.340 -0.001 0.000 0.288 176 L C -0.860 176.069 176.870 0.098 0.000 1.079 176 L CA -0.023 54.869 54.840 0.087 0.000 0.830 176 L CB -0.021 42.048 42.059 0.016 0.000 1.200 176 L HN 0.589 nan 8.230 nan 0.000 0.438 177 L N 4.083 125.370 121.223 0.107 0.000 2.455 177 L HA 0.079 4.418 4.340 -0.001 0.000 0.272 177 L C 1.560 178.427 176.870 -0.005 0.000 1.174 177 L CA 0.381 55.202 54.840 -0.032 0.000 0.869 177 L CB 1.198 43.119 42.059 -0.231 0.000 1.130 177 L HN 0.926 nan 8.230 nan 0.000 0.474 178 S N 4.024 119.756 115.700 0.054 0.000 2.461 178 S HA 0.018 4.488 4.470 -0.001 0.000 0.228 178 S C 0.594 175.241 174.600 0.079 0.000 1.005 178 S CA 0.064 58.318 58.200 0.090 0.000 0.942 178 S CB 0.163 63.456 63.200 0.156 0.000 0.776 178 S HN 0.821 nan 8.310 nan 0.000 0.514 179 R N -0.202 120.340 120.500 0.071 0.000 2.835 179 R HA 0.498 4.837 4.340 -0.001 0.000 0.271 179 R C -0.928 175.404 176.300 0.054 0.000 1.013 179 R CA -0.422 55.722 56.100 0.074 0.000 0.876 179 R CB 0.081 30.455 30.300 0.123 0.000 1.348 179 R HN 0.138 nan 8.270 nan 0.000 0.453 180 S N -0.721 115.019 115.700 0.068 0.000 2.686 180 S HA 0.808 5.278 4.470 -0.001 0.000 0.270 180 S C 0.761 175.445 174.600 0.140 0.000 1.194 180 S CA 0.214 58.453 58.200 0.065 0.000 0.990 180 S CB 0.973 64.200 63.200 0.045 0.000 1.029 180 S HN 1.560 nan 8.310 nan 0.000 0.560 181 G N -0.914 107.967 108.800 0.136 0.000 2.587 181 G HA2 0.052 4.011 3.960 -0.001 0.000 0.212 181 G HA3 0.052 4.011 3.960 -0.001 0.000 0.212 181 G C -0.275 174.783 174.900 0.263 0.000 1.327 181 G CA -0.193 45.001 45.100 0.157 0.000 0.898 181 G HN 2.060 nan 8.290 nan 0.000 0.551 182 V N -2.753 117.256 119.914 0.158 0.000 3.267 182 V HA 0.925 5.044 4.120 -0.001 0.000 0.317 182 V C 1.187 177.118 176.094 -0.273 0.000 1.131 182 V CA 0.297 62.637 62.300 0.068 0.000 1.031 182 V CB 1.191 33.023 31.823 0.016 0.000 1.159 182 V HN 2.298 nan 8.190 nan 0.000 0.454 183 T N -0.518 113.696 114.554 -0.567 0.000 2.853 183 T HA 0.625 4.974 4.350 -0.001 0.000 0.298 183 T C 0.225 174.713 174.700 -0.353 0.000 0.978 183 T CA 0.495 62.139 62.100 -0.758 0.000 1.152 183 T CB -0.035 68.458 68.868 -0.625 0.000 0.914 183 T HN 2.034 nan 8.240 nan 0.000 0.539 195 H N 1.135 120.197 119.070 -0.014 0.000 2.529 195 H HA 0.463 5.018 4.556 -0.001 0.000 0.277 195 H C 2.532 177.845 175.328 -0.025 0.000 0.999 195 H CA 1.368 57.402 56.048 -0.022 0.000 1.256 195 H CB -0.422 29.329 29.762 -0.018 0.000 1.402 195 H HN 0.576 nan 8.280 nan 0.000 0.566 196 L N -0.106 121.109 121.223 -0.013 0.000 2.046 196 L HA -0.119 4.221 4.340 -0.001 0.000 0.208 196 L C 2.630 179.488 176.870 -0.020 0.000 1.077 196 L CA 1.473 56.309 54.840 -0.006 0.000 0.747 196 L CB -0.396 41.666 42.059 0.004 0.000 0.896 196 L HN 0.457 nan 8.230 nan 0.000 0.432 197 I N 0.339 120.893 120.570 -0.027 0.000 2.248 197 I HA -0.318 3.852 4.170 -0.001 0.000 0.248 197 I C 3.136 179.213 176.117 -0.067 0.000 1.107 197 I CA 1.771 63.047 61.300 -0.041 0.000 1.373 197 I CB -0.840 37.137 38.000 -0.039 0.000 1.055 197 I HN 0.412 nan 8.210 nan 0.000 0.418 198 E N 1.513 121.668 120.200 -0.075 0.000 2.046 198 E HA -0.206 4.143 4.350 -0.001 0.000 0.190 198 E C 2.470 178.970 176.600 -0.168 0.000 0.982 198 E CA 1.774 58.109 56.400 -0.109 0.000 0.800 198 E CB -0.911 28.732 29.700 -0.095 0.000 0.756 198 E HN 0.575 nan 8.360 nan 0.000 0.449 199 K N 0.589 120.894 120.400 -0.159 0.000 2.103 199 K HA 0.092 4.412 4.320 -0.001 0.000 0.207 199 K C 2.378 178.821 176.600 -0.261 0.000 1.048 199 K CA 1.400 57.526 56.287 -0.268 0.000 0.930 199 K CB -0.962 31.480 32.500 -0.096 0.000 0.716 199 K HN 0.440 nan 8.250 nan 0.000 0.444 200 L N 0.311 121.484 121.223 -0.082 0.000 2.046 200 L HA -0.178 4.161 4.340 -0.001 0.000 0.208 200 L C 3.358 180.178 176.870 -0.083 0.000 1.077 200 L CA 2.050 56.883 54.840 -0.012 0.000 0.747 200 L CB -0.618 41.435 42.059 -0.009 0.000 0.896 200 L HN 0.543 nan 8.230 nan 0.000 0.432 201 K N 0.084 120.396 120.400 -0.147 0.000 2.097 201 K HA -0.208 4.111 4.320 -0.001 0.000 0.205 201 K C 1.899 178.314 176.600 -0.309 0.000 1.050 201 K CA 1.637 57.809 56.287 -0.191 0.000 0.938 201 K CB -0.824 31.576 32.500 -0.167 0.000 0.718 201 K HN 0.470 nan 8.250 nan 0.000 0.442 202 E N -1.012 118.969 120.200 -0.365 0.000 2.118 202 E HA -0.157 4.193 4.350 -0.001 0.000 0.195 202 E C 0.880 177.214 176.600 -0.443 0.000 0.992 202 E CA 1.289 57.397 56.400 -0.486 0.000 0.804 202 E CB -0.077 29.223 29.700 -0.666 0.000 0.741 202 E HN 0.769 nan 8.360 nan 0.000 0.458 203 Y N -0.384 119.858 120.300 -0.097 0.000 2.495 203 Y HA 0.138 4.688 4.550 -0.001 0.000 0.293 203 Y C -0.298 175.676 175.900 0.124 0.000 1.186 203 Y CA 0.295 58.409 58.100 0.024 0.000 1.266 203 Y CB -0.516 37.932 38.460 -0.019 0.000 1.101 203 Y HN 0.128 nan 8.280 nan 0.000 0.517 204 H N -1.555 117.547 119.070 0.053 0.000 2.713 204 H HA -0.106 4.450 4.556 -0.001 0.000 0.311 204 H C 0.679 176.020 175.328 0.021 0.000 1.175 204 H CA -0.071 55.991 56.048 0.024 0.000 1.143 204 H CB -1.438 28.340 29.762 0.026 0.000 1.434 204 H HN 0.416 nan 8.280 nan 0.000 0.418 205 A N 0.278 123.148 122.820 0.083 0.000 2.313 205 A HA 0.742 5.061 4.320 -0.001 0.000 0.261 205 A C 1.001 178.597 177.584 0.020 0.000 1.090 205 A CA -0.093 51.973 52.037 0.048 0.000 0.807 205 A CB 0.422 19.442 19.000 0.033 0.000 1.055 205 A HN 0.839 nan 8.150 nan 0.000 0.492 206 A N 1.552 124.382 122.820 0.018 0.000 2.483 206 A HA 0.501 4.820 4.320 -0.001 0.000 0.238 206 A C -2.242 175.304 177.584 -0.063 0.000 1.070 206 A CA -0.926 51.115 52.037 0.006 0.000 0.770 206 A CB -0.875 18.142 19.000 0.028 0.000 1.008 206 A HN 0.616 nan 8.150 nan 0.000 0.497 207 P HA 0.115 nan 4.420 nan 0.000 0.263 207 P C -0.350 176.808 177.300 -0.237 0.000 1.168 207 P CA 0.913 63.779 63.100 -0.390 0.000 0.759 207 P CB 0.397 31.453 31.700 -1.074 0.000 0.782 208 A N 3.781 126.502 122.820 -0.165 0.000 2.366 208 A HA 0.447 4.766 4.320 -0.001 0.000 0.272 208 A C -0.692 176.851 177.584 -0.067 0.000 1.135 208 A CA -0.051 51.951 52.037 -0.058 0.000 0.804 208 A CB -0.256 18.718 19.000 -0.043 0.000 1.064 208 A HN 0.466 nan 8.150 nan 0.000 0.499 209 L N 1.914 123.128 121.223 -0.014 0.000 2.343 209 L HA 0.349 4.689 4.340 -0.001 0.000 0.278 209 L C 0.156 176.902 176.870 -0.207 0.000 0.996 209 L CA 0.042 54.801 54.840 -0.134 0.000 0.831 209 L CB 1.692 43.541 42.059 -0.350 0.000 1.232 209 L HN 0.879 nan 8.230 nan 0.000 0.413 210 Q N 2.145 121.856 119.800 -0.148 0.000 2.288 210 Q HA 0.649 4.988 4.340 -0.001 0.000 0.254 210 Q C -0.439 175.467 176.000 -0.157 0.000 0.932 210 Q CA -0.203 55.527 55.803 -0.121 0.000 0.902 210 Q CB 1.196 29.920 28.738 -0.024 0.000 1.203 210 Q HN 0.830 nan 8.270 nan 0.000 0.415 211 G N 1.925 110.656 108.800 -0.117 0.000 2.672 211 G HA2 0.689 4.648 3.960 -0.001 0.000 0.292 211 G HA3 0.689 4.648 3.960 -0.001 0.000 0.292 211 G C -1.624 173.568 174.900 0.487 0.000 1.375 211 G CA -0.536 44.630 45.100 0.109 0.000 0.890 211 G HN 0.610 nan 8.290 nan 0.000 0.476 212 F N -0.820 119.224 119.950 0.156 0.000 2.160 212 F HA 0.145 4.671 4.527 -0.001 0.000 0.526 212 F C 1.202 177.056 175.800 0.090 0.000 1.295 212 F CA 0.818 58.892 58.000 0.123 0.000 1.687 212 F CB -0.817 38.261 39.000 0.131 0.000 2.704 212 F HN 2.089 nan 8.300 nan 0.000 0.722 213 G N 2.218 111.098 108.800 0.134 0.000 2.189 213 G HA2 -0.288 3.671 3.960 -0.001 0.000 0.267 213 G HA3 -0.288 3.671 3.960 -0.001 0.000 0.267 213 G C 0.140 175.115 174.900 0.124 0.000 0.975 213 G CA -0.014 45.150 45.100 0.108 0.000 0.644 213 G HN 0.808 nan 8.290 nan 0.000 0.537 214 I N 2.321 122.985 120.570 0.157 0.000 2.406 214 I HA 0.313 4.482 4.170 -0.001 0.000 0.293 214 I C 1.333 177.585 176.117 0.226 0.000 1.101 214 I CA 1.245 62.651 61.300 0.177 0.000 1.334 214 I CB 0.523 38.641 38.000 0.197 0.000 1.421 214 I HN 0.418 nan 8.210 nan 0.000 0.513 215 S N 2.738 118.564 115.700 0.211 0.000 2.893 215 S HA 0.206 4.675 4.470 -0.001 0.000 0.258 215 S C 0.261 175.056 174.600 0.325 0.000 1.034 215 S CA -0.331 58.031 58.200 0.270 0.000 1.167 215 S CB 0.238 63.507 63.200 0.115 0.000 1.137 215 S HN 0.596 nan 8.310 nan 0.000 0.650 216 S N 0.137 115.970 115.700 0.222 0.000 2.564 216 S HA 0.699 5.168 4.470 -0.001 0.000 0.274 216 S C -2.820 171.801 174.600 0.034 0.000 1.124 216 S CA -1.234 57.057 58.200 0.152 0.000 0.869 216 S CB 1.589 64.846 63.200 0.096 0.000 1.105 216 S HN -0.108 nan 8.310 nan 0.000 0.472 217 P HA -0.168 nan 4.420 nan 0.000 0.215 217 P C 1.455 178.722 177.300 -0.055 0.000 1.153 217 P CA 1.682 64.717 63.100 -0.108 0.000 0.853 217 P CB -0.032 31.602 31.700 -0.111 0.000 0.788 218 E N 0.036 120.226 120.200 -0.017 0.000 2.153 218 E HA -0.238 4.111 4.350 -0.001 0.000 0.194 218 E C 1.909 178.513 176.600 0.007 0.000 0.988 218 E CA 0.961 57.358 56.400 -0.005 0.000 0.811 218 E CB -0.871 28.832 29.700 0.005 0.000 0.746 218 E HN 0.316 nan 8.360 nan 0.000 0.466 219 Q N 0.715 120.528 119.800 0.022 0.000 2.124 219 Q HA -0.110 4.230 4.340 -0.001 0.000 0.202 219 Q C 2.411 178.433 176.000 0.037 0.000 0.977 219 Q CA 1.728 57.555 55.803 0.041 0.000 0.850 219 Q CB 0.077 28.857 28.738 0.070 0.000 0.901 219 Q HN 0.225 nan 8.270 nan 0.000 0.429 220 V N 0.021 119.948 119.914 0.020 0.000 2.358 220 V HA -0.241 3.878 4.120 -0.001 0.000 0.246 220 V C 2.129 178.230 176.094 0.011 0.000 1.047 220 V CA 1.882 64.195 62.300 0.023 0.000 1.035 220 V CB -0.486 31.318 31.823 -0.032 0.000 0.658 220 V HN 0.268 nan 8.190 nan 0.000 0.452 221 S N 0.173 115.869 115.700 -0.007 0.000 2.382 221 S HA -0.127 4.342 4.470 -0.001 0.000 0.228 221 S C 2.188 176.790 174.600 0.003 0.000 1.027 221 S CA 1.377 59.573 58.200 -0.006 0.000 0.991 221 S CB -0.411 62.781 63.200 -0.014 0.000 0.823 221 S HN 0.647 nan 8.310 nan 0.000 0.469 222 A N 1.350 124.175 122.820 0.008 0.000 1.930 222 A HA 0.226 4.545 4.320 -0.001 0.000 0.217 222 A C 2.304 179.895 177.584 0.012 0.000 1.175 222 A CA 1.496 53.539 52.037 0.010 0.000 0.627 222 A CB -0.911 18.098 19.000 0.015 0.000 0.815 222 A HN 0.491 nan 8.150 nan 0.000 0.443 223 A N -0.418 122.412 122.820 0.018 0.000 1.855 223 A HA -0.003 4.316 4.320 -0.001 0.000 0.215 223 A C 2.184 179.773 177.584 0.007 0.000 1.191 223 A CA 1.756 53.802 52.037 0.016 0.000 0.613 223 A CB -0.999 18.016 19.000 0.025 0.000 0.829 223 A HN 0.395 nan 8.150 nan 0.000 0.442 224 V N 0.008 119.929 119.914 0.012 0.000 2.490 224 V HA -0.241 3.879 4.120 -0.001 0.000 0.250 224 V C 2.621 178.715 176.094 0.000 0.000 1.061 224 V CA 2.135 64.440 62.300 0.009 0.000 1.064 224 V CB -0.822 31.011 31.823 0.017 0.000 0.670 224 V HN 0.488 nan 8.190 nan 0.000 0.461 225 R N -0.210 120.290 120.500 0.000 0.000 2.115 225 R HA -0.029 4.310 4.340 -0.001 0.000 0.226 225 R C 2.249 178.544 176.300 -0.008 0.000 1.100 225 R CA 1.259 57.357 56.100 -0.004 0.000 0.980 225 R CB -0.358 29.941 30.300 -0.002 0.000 0.875 225 R HN 0.526 nan 8.270 nan 0.000 0.445 226 A N -0.361 122.454 122.820 -0.007 0.000 2.168 226 A HA 0.084 4.403 4.320 -0.001 0.000 0.215 226 A C 1.315 178.887 177.584 -0.020 0.000 1.152 226 A CA 1.222 53.252 52.037 -0.011 0.000 0.716 226 A CB -0.031 18.965 19.000 -0.006 0.000 0.794 226 A HN 0.487 nan 8.150 nan 0.000 0.465 227 G N -2.725 106.062 108.800 -0.022 0.000 2.154 227 G HA2 0.196 4.155 3.960 -0.001 0.000 0.186 227 G HA3 0.196 4.155 3.960 -0.001 0.000 0.186 227 G C 0.296 175.170 174.900 -0.042 0.000 1.000 227 G CA 0.110 45.190 45.100 -0.033 0.000 0.664 227 G HN 1.451 nan 8.290 nan 0.000 0.513 228 A N 0.132 122.933 122.820 -0.033 0.000 2.322 228 A HA 0.854 5.174 4.320 -0.001 0.000 0.269 228 A C 1.556 179.113 177.584 -0.045 0.000 1.094 228 A CA 0.891 52.901 52.037 -0.044 0.000 0.807 228 A CB 0.882 19.865 19.000 -0.028 0.000 1.047 228 A HN 1.671 nan 8.150 nan 0.000 0.487 229 A N 0.975 123.742 122.820 -0.088 0.000 2.167 229 A HA 0.490 4.810 4.320 -0.001 0.000 0.214 229 A C 1.151 178.771 177.584 0.061 0.000 1.151 229 A CA 1.498 53.486 52.037 -0.081 0.000 0.735 229 A CB -0.578 18.189 19.000 -0.389 0.000 0.802 229 A HN 2.325 nan 8.150 nan 0.000 0.467 230 G N -2.916 105.905 108.800 0.034 0.000 2.323 230 G HA2 0.608 4.567 3.960 -0.001 0.000 0.291 230 G HA3 0.608 4.567 3.960 -0.001 0.000 0.291 230 G C -1.295 173.619 174.900 0.023 0.000 1.278 230 G CA 0.014 45.155 45.100 0.070 0.000 0.860 230 G HN 1.256 nan 8.290 nan 0.000 0.504 231 A N -0.822 122.026 122.820 0.046 0.000 2.515 231 A HA 0.849 5.168 4.320 -0.001 0.000 0.298 231 A C -1.033 176.539 177.584 -0.019 0.000 1.059 231 A CA -0.553 51.504 52.037 0.033 0.000 0.698 231 A CB 1.308 20.383 19.000 0.123 0.000 1.289 231 A HN 0.929 nan 8.150 nan 0.000 0.404 232 I N 1.062 121.592 120.570 -0.066 0.000 2.493 232 I HA 0.599 4.769 4.170 -0.001 0.000 0.298 232 I C 0.202 176.358 176.117 0.065 0.000 0.998 232 I CA -0.448 60.794 61.300 -0.097 0.000 1.137 232 I CB 2.153 40.085 38.000 -0.113 0.000 1.310 232 I HN 0.562 nan 8.210 nan 0.000 0.445 233 S N 2.995 118.745 115.700 0.082 0.000 2.619 233 S HA 0.719 5.189 4.470 -0.001 0.000 0.280 233 S C 0.003 174.752 174.600 0.249 0.000 1.150 233 S CA -0.187 58.163 58.200 0.251 0.000 0.978 233 S CB 1.583 65.095 63.200 0.519 0.000 1.041 233 S HN 0.864 nan 8.310 nan 0.000 0.485 234 G N 2.066 110.994 108.800 0.213 0.000 2.682 234 G HA2 0.114 4.073 3.960 -0.001 0.000 0.200 234 G HA3 0.114 4.073 3.960 -0.001 0.000 0.200 234 G C 1.252 176.269 174.900 0.194 0.000 1.179 234 G CA 0.510 45.772 45.100 0.271 0.000 0.718 234 G HN 0.646 nan 8.290 nan 0.000 0.685 235 S N 1.538 117.278 115.700 0.066 0.000 2.374 235 S HA -0.149 4.320 4.470 -0.001 0.000 0.227 235 S C 2.705 177.313 174.600 0.012 0.000 1.037 235 S CA 1.720 59.935 58.200 0.025 0.000 1.024 235 S CB -0.422 62.754 63.200 -0.040 0.000 0.861 235 S HN 0.627 nan 8.310 nan 0.000 0.456 236 A N 1.445 124.270 122.820 0.007 0.000 1.940 236 A HA -0.087 4.232 4.320 -0.001 0.000 0.219 236 A C 1.996 179.456 177.584 -0.207 0.000 1.176 236 A CA 1.211 53.163 52.037 -0.142 0.000 0.631 236 A CB -0.550 18.360 19.000 -0.150 0.000 0.814 236 A HN 0.443 nan 8.150 nan 0.000 0.446 237 I N -0.256 120.331 120.570 0.028 0.000 2.233 237 I HA -0.138 4.031 4.170 -0.001 0.000 0.243 237 I C 2.415 178.560 176.117 0.047 0.000 1.093 237 I CA 1.131 62.490 61.300 0.098 0.000 1.380 237 I CB -1.242 36.897 38.000 0.232 0.000 1.067 237 I HN 0.145 nan 8.210 nan 0.000 0.413 238 V N 0.904 120.862 119.914 0.073 0.000 2.626 238 V HA -0.217 3.902 4.120 -0.001 0.000 0.252 238 V C 2.455 178.557 176.094 0.014 0.000 1.067 238 V CA 1.407 63.744 62.300 0.061 0.000 1.081 238 V CB -0.783 31.108 31.823 0.114 0.000 0.686 238 V HN 0.365 nan 8.190 nan 0.000 0.468 239 K N -0.076 120.312 120.400 -0.020 0.000 2.097 239 K HA -0.048 4.271 4.320 -0.001 0.000 0.205 239 K C 1.986 178.555 176.600 -0.051 0.000 1.050 239 K CA 1.326 57.586 56.287 -0.044 0.000 0.938 239 K CB -0.203 32.251 32.500 -0.076 0.000 0.718 239 K HN 0.418 nan 8.250 nan 0.000 0.442 240 I N 0.686 121.216 120.570 -0.068 0.000 2.394 240 I HA -0.265 3.905 4.170 -0.001 0.000 0.251 240 I C 1.982 178.089 176.117 -0.017 0.000 1.136 240 I CA 1.049 62.319 61.300 -0.051 0.000 1.425 240 I CB -0.192 37.779 38.000 -0.048 0.000 1.079 240 I HN 0.145 nan 8.210 nan 0.000 0.425 241 I N 1.072 121.639 120.570 -0.006 0.000 2.193 241 I HA -0.273 3.897 4.170 -0.001 0.000 0.240 241 I C 2.694 178.810 176.117 -0.002 0.000 1.084 241 I CA 1.648 62.949 61.300 0.001 0.000 1.365 241 I CB -0.488 37.515 38.000 0.005 0.000 1.064 241 I HN 0.307 nan 8.210 nan 0.000 0.410 242 E N 1.927 122.126 120.200 -0.002 0.000 2.110 242 E HA -0.244 4.105 4.350 -0.001 0.000 0.193 242 E C 2.198 178.795 176.600 -0.005 0.000 0.988 242 E CA 1.640 58.040 56.400 -0.001 0.000 0.804 242 E CB -0.405 29.295 29.700 0.001 0.000 0.745 242 E HN 0.425 nan 8.360 nan 0.000 0.458 243 K N 1.371 121.764 120.400 -0.012 0.000 2.362 243 K HA 0.006 4.326 4.320 -0.001 0.000 0.200 243 K C 1.296 177.892 176.600 -0.008 0.000 1.046 243 K CA 1.320 57.599 56.287 -0.013 0.000 0.952 243 K CB -0.625 31.862 32.500 -0.021 0.000 0.753 243 K HN 0.263 nan 8.250 nan 0.000 0.466 244 N N 0.427 119.123 118.700 -0.005 0.000 2.351 244 N HA 0.107 4.846 4.740 -0.001 0.000 0.254 244 N C 0.344 175.854 175.510 0.000 0.000 1.241 244 N CA -0.266 52.783 53.050 -0.002 0.000 0.883 244 N CB 0.873 39.361 38.487 0.000 0.000 1.202 244 N HN 0.036 nan 8.380 nan 0.000 0.512 245 L N 1.412 122.635 121.223 0.000 0.000 2.051 245 L HA -0.141 4.198 4.340 -0.001 0.000 0.214 245 L C 2.338 179.209 176.870 0.002 0.000 1.076 245 L CA 1.679 56.520 54.840 0.001 0.000 0.758 245 L CB -1.184 40.876 42.059 0.002 0.000 0.890 245 L HN 0.198 nan 8.230 nan 0.000 0.433 246 A N -1.630 121.191 122.820 0.002 0.000 2.206 246 A HA 0.058 4.378 4.320 -0.001 0.000 0.211 246 A C 1.110 178.696 177.584 0.002 0.000 1.158 246 A CA 0.769 52.807 52.037 0.002 0.000 0.761 246 A CB -0.445 18.556 19.000 0.002 0.000 0.801 246 A HN 0.441 nan 8.150 nan 0.000 0.473 247 S N -0.590 115.112 115.700 0.002 0.000 2.150 247 S HA 0.433 4.902 4.470 -0.001 0.000 0.171 247 S C -2.261 172.342 174.600 0.004 0.000 1.620 247 S CA -1.166 57.036 58.200 0.003 0.000 1.190 247 S CB 1.063 64.265 63.200 0.003 0.000 1.102 247 S HN 0.047 nan 8.310 nan 0.000 0.464 248 P HA -0.202 nan 4.420 nan 0.000 0.216 248 P C 1.983 179.287 177.300 0.006 0.000 1.157 248 P CA 2.344 65.447 63.100 0.004 0.000 0.880 248 P CB 0.036 31.738 31.700 0.004 0.000 0.791 249 K N 0.237 120.641 120.400 0.007 0.000 2.025 249 K HA -0.200 4.119 4.320 -0.001 0.000 0.207 249 K C 2.185 178.791 176.600 0.010 0.000 1.049 249 K CA 1.971 58.263 56.287 0.008 0.000 0.933 249 K CB -1.876 30.628 32.500 0.007 0.000 0.714 249 K HN 0.261 nan 8.250 nan 0.000 0.438 250 Q N -0.844 118.962 119.800 0.009 0.000 2.181 250 Q HA -0.131 4.208 4.340 -0.001 0.000 0.205 250 Q C 2.273 178.281 176.000 0.013 0.000 0.980 250 Q CA 1.755 57.565 55.803 0.010 0.000 0.862 250 Q CB -0.183 28.560 28.738 0.007 0.000 0.905 250 Q HN 0.692 nan 8.270 nan 0.000 0.429 251 M N 0.071 119.678 119.600 0.011 0.000 2.065 251 M HA -0.224 4.255 4.480 -0.001 0.000 0.259 251 M C 1.864 178.178 176.300 0.022 0.000 1.069 251 M CA 1.533 56.842 55.300 0.014 0.000 1.110 251 M CB -0.072 32.534 32.600 0.009 0.000 1.328 251 M HN 0.315 nan 8.290 nan 0.000 0.405 252 L N -0.069 121.166 121.223 0.020 0.000 2.042 252 L HA -0.185 4.154 4.340 -0.001 0.000 0.210 252 L C 2.784 179.673 176.870 0.032 0.000 1.076 252 L CA 1.295 56.150 54.840 0.025 0.000 0.749 252 L CB -1.282 40.788 42.059 0.019 0.000 0.893 252 L HN 0.417 nan 8.230 nan 0.000 0.432 253 A N 0.203 123.039 122.820 0.027 0.000 1.877 253 A HA -0.224 4.095 4.320 -0.001 0.000 0.216 253 A C 2.190 179.798 177.584 0.040 0.000 1.186 253 A CA 1.779 53.833 52.037 0.028 0.000 0.620 253 A CB -0.498 18.514 19.000 0.021 0.000 0.822 253 A HN 0.463 nan 8.150 nan 0.000 0.443 254 E N -0.252 119.972 120.200 0.040 0.000 2.077 254 E HA -0.145 4.204 4.350 -0.001 0.000 0.193 254 E C 2.011 178.666 176.600 0.091 0.000 0.989 254 E CA 1.040 57.471 56.400 0.052 0.000 0.800 254 E CB -0.311 29.407 29.700 0.031 0.000 0.746 254 E HN 0.610 nan 8.360 nan 0.000 0.452 255 L N 0.641 121.915 121.223 0.086 0.000 1.989 255 L HA -0.236 4.104 4.340 -0.001 0.000 0.211 255 L C 2.813 179.765 176.870 0.137 0.000 1.071 255 L CA 1.374 56.291 54.840 0.129 0.000 0.749 255 L CB -0.389 41.724 42.059 0.090 0.000 0.890 255 L HN 0.095 nan 8.230 nan 0.000 0.431 256 R N -0.426 120.124 120.500 0.083 0.000 2.103 256 R HA -0.184 4.155 4.340 -0.001 0.000 0.242 256 R C 2.411 178.742 176.300 0.052 0.000 1.142 256 R CA 1.941 58.075 56.100 0.058 0.000 0.960 256 R CB -0.126 30.197 30.300 0.037 0.000 0.858 256 R HN 0.242 nan 8.270 nan 0.000 0.439 257 S N 0.160 115.900 115.700 0.067 0.000 2.348 257 S HA -0.150 4.320 4.470 -0.001 0.000 0.221 257 S C 1.435 176.079 174.600 0.074 0.000 1.033 257 S CA 1.349 59.584 58.200 0.059 0.000 1.010 257 S CB -0.439 62.802 63.200 0.069 0.000 0.891 257 S HN 0.383 nan 8.310 nan 0.000 0.442 258 F N 2.694 122.633 119.950 -0.019 0.000 2.075 258 F HA -0.140 4.386 4.527 -0.001 0.000 0.297 258 F C 2.152 177.901 175.800 -0.085 0.000 1.113 258 F CA 1.047 59.024 58.000 -0.037 0.000 1.218 258 F CB -0.856 38.146 39.000 0.002 0.000 0.984 258 F HN -0.038 nan 8.300 nan 0.000 0.472 259 V N 0.686 120.538 119.914 -0.103 0.000 2.231 259 V HA -0.375 3.745 4.120 -0.001 0.000 0.248 259 V C 2.641 178.554 176.094 -0.302 0.000 1.054 259 V CA 2.415 64.601 62.300 -0.190 0.000 1.015 259 V CB -1.531 30.346 31.823 0.091 0.000 0.638 259 V HN 0.551 nan 8.190 nan 0.000 0.444 260 S N 1.378 116.988 115.700 -0.151 0.000 2.380 260 S HA -0.278 4.191 4.470 -0.001 0.000 0.229 260 S C 2.105 176.576 174.600 -0.214 0.000 1.043 260 S CA 1.645 59.762 58.200 -0.139 0.000 1.038 260 S CB -0.884 62.274 63.200 -0.070 0.000 0.872 260 S HN 0.677 nan 8.310 nan 0.000 0.456 261 A N 2.440 125.106 122.820 -0.256 0.000 1.877 261 A HA 0.008 4.328 4.320 -0.001 0.000 0.216 261 A C 2.378 179.716 177.584 -0.409 0.000 1.186 261 A CA 1.847 53.724 52.037 -0.266 0.000 0.620 261 A CB -0.665 18.207 19.000 -0.213 0.000 0.822 261 A HN 0.457 nan 8.150 nan 0.000 0.443 262 M N -0.675 118.485 119.600 -0.734 0.000 2.117 262 M HA -0.110 4.369 4.480 -0.001 0.000 0.262 262 M C 2.098 177.932 176.300 -0.776 0.000 1.065 262 M CA 1.959 56.660 55.300 -0.999 0.000 1.114 262 M CB -1.067 30.347 32.600 -1.976 0.000 1.361 262 M HN 0.419 nan 8.290 nan 0.000 0.408 263 K N 0.959 120.977 120.400 -0.637 0.000 2.097 263 K HA 0.006 4.325 4.320 -0.001 0.000 0.206 263 K C 1.859 178.364 176.600 -0.159 0.000 1.049 263 K CA 1.720 57.858 56.287 -0.249 0.000 0.933 263 K CB -0.600 31.848 32.500 -0.086 0.000 0.717 263 K HN 0.218 nan 8.250 nan 0.000 0.442 264 A N 0.560 123.273 122.820 -0.179 0.000 1.933 264 A HA -0.037 4.282 4.320 -0.001 0.000 0.218 264 A C 2.353 179.877 177.584 -0.101 0.000 1.175 264 A CA 1.949 53.918 52.037 -0.114 0.000 0.628 264 A CB -1.003 17.932 19.000 -0.108 0.000 0.814 264 A HN 0.413 nan 8.150 nan 0.000 0.444 265 A N 0.313 123.049 122.820 -0.140 0.000 2.019 265 A HA -0.070 4.249 4.320 -0.001 0.000 0.219 265 A C 2.396 179.942 177.584 -0.063 0.000 1.164 265 A CA 2.112 54.087 52.037 -0.104 0.000 0.644 265 A CB -0.815 18.104 19.000 -0.134 0.000 0.805 265 A HN 1.019 nan 8.150 nan 0.000 0.449 266 S N -0.555 115.111 115.700 -0.057 0.000 2.489 266 S HA -0.049 4.420 4.470 -0.001 0.000 0.228 266 S C 1.830 176.432 174.600 0.003 0.000 0.995 266 S CA 0.696 58.893 58.200 -0.005 0.000 0.934 266 S CB -0.296 62.926 63.200 0.036 0.000 0.771 266 S HN 0.650 nan 8.310 nan 0.000 0.522 267 R N 1.350 121.842 120.500 -0.013 0.000 2.127 267 R HA 0.507 4.846 4.340 -0.001 0.000 0.217 267 R C 0.867 177.163 176.300 -0.007 0.000 1.074 267 R CA 0.899 56.995 56.100 -0.006 0.000 0.991 267 R CB -0.107 30.186 30.300 -0.013 0.000 0.895 267 R HN 0.532 nan 8.270 nan 0.000 0.450 268 A N 0.000 122.812 122.820 -0.014 0.000 2.254 268 A HA 0.000 4.319 4.320 -0.001 0.000 0.244 268 A CA 0.000 nan 52.037 nan 0.000 0.836 268 A CB 0.000 18.999 19.000 -0.001 0.000 0.831 268 A HN 0.000 nan 8.150 nan 0.000 0.486