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 3ito_1_A DATA FIRST_RESID 4 DATA SEQUENCE FRIAQDVVAR ENDRRASALK EDYEALGANL ARRGVDIEAV TAKVEKFFVA DATA SEQUENCE VPSWGVGTGG TRFARFPGTG EPRGIFDKLD DCAVIQQLTR ATPNVSLHIP DATA SEQUENCE WDKADPKELK ARGDALGLGF DAMNSNTFSD APGQAHSYKY GSLSHTNAAT DATA SEQUENCE RAQAVEHNLE CIEIGKAIGS KALTVWIGDG SNFPGQSNFT RAFERYLSAM DATA SEQUENCE AEIYKGLPDD WKLFSEHKMY EPAFYSTVVQ DWGTNYLIAQ TLGPKAQCLV DATA SEQUENCE DLGHHAPNTN IEMIVARLIQ FGKLGGFHFN DSKYGDDDLD AGAIEPYRLF DATA SEQUENCE LVFNELVDAE ARGVKGFHPA HMINQSHNVT DPIESLINSA NEIRRAYAQA DATA SEQUENCE LLVDRAALSG YQEDNDALMA TETLKRAYRT DVEPILAEAR RRTGGAVDPV DATA SEQUENCE ATYRASGYRA RVAAERPASV A 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 4 F HA 0.000 nan 4.527 nan 0.000 0.279 4 F C 0.000 175.826 175.800 0.043 0.000 0.967 4 F CA 0.000 58.013 58.000 0.022 0.000 1.383 4 F CB 0.000 39.009 39.000 0.015 0.000 1.145 5 R N 1.205 121.822 120.500 0.196 0.000 2.081 5 R HA 0.054 4.390 4.340 -0.006 0.000 0.235 5 R C 0.419 176.835 176.300 0.194 0.000 1.131 5 R CA 1.212 57.421 56.100 0.181 0.000 0.960 5 R CB 0.165 30.504 30.300 0.066 0.000 0.856 5 R HN 0.286 nan 8.270 nan 0.000 0.436 6 I N 0.859 121.516 120.570 0.145 0.000 2.378 6 I HA 0.234 4.400 4.170 -0.006 0.000 0.291 6 I C 0.209 176.373 176.117 0.078 0.000 0.992 6 I CA -1.488 59.872 61.300 0.100 0.000 1.154 6 I CB 1.170 39.196 38.000 0.043 0.000 1.315 6 I HN -0.055 nan 8.210 nan 0.000 0.448 7 A N 6.055 128.905 122.820 0.049 0.000 2.565 7 A HA 0.035 4.351 4.320 -0.006 0.000 0.237 7 A C 1.237 178.763 177.584 -0.095 0.000 1.053 7 A CA 0.162 52.194 52.037 -0.009 0.000 0.755 7 A CB 0.116 19.115 19.000 -0.002 0.000 0.980 7 A HN 0.830 nan 8.150 nan 0.000 0.506 8 Q N 1.094 120.765 119.800 -0.215 0.000 2.170 8 Q HA -0.218 4.119 4.340 -0.006 0.000 0.203 8 Q C 1.222 177.127 176.000 -0.157 0.000 0.976 8 Q CA 1.816 57.449 55.803 -0.283 0.000 0.858 8 Q CB -0.164 28.300 28.738 -0.457 0.000 0.907 8 Q HN 1.044 nan 8.270 nan 0.000 0.433 9 D N -0.198 120.135 120.400 -0.111 0.000 2.219 9 D HA -0.128 4.508 4.640 -0.006 0.000 0.205 9 D C 1.704 177.971 176.300 -0.056 0.000 0.970 9 D CA 0.765 54.722 54.000 -0.073 0.000 0.851 9 D CB -0.298 40.471 40.800 -0.052 0.000 0.943 9 D HN 0.013 nan 8.370 nan 0.000 0.488 10 V N 0.504 120.388 119.914 -0.050 0.000 2.307 10 V HA -0.206 3.910 4.120 -0.006 0.000 0.245 10 V C 2.675 178.748 176.094 -0.035 0.000 1.045 10 V CA 1.293 63.573 62.300 -0.034 0.000 1.024 10 V CB -0.375 31.435 31.823 -0.022 0.000 0.651 10 V HN 0.199 nan 8.190 nan 0.000 0.449 11 V N 0.586 120.471 119.914 -0.048 0.000 2.287 11 V HA -0.274 3.842 4.120 -0.006 0.000 0.248 11 V C 2.754 178.820 176.094 -0.046 0.000 1.053 11 V CA 2.124 64.397 62.300 -0.044 0.000 1.027 11 V CB -1.341 30.446 31.823 -0.060 0.000 0.646 11 V HN 0.546 nan 8.190 nan 0.000 0.447 12 A N -0.115 122.669 122.820 -0.061 0.000 1.883 12 A HA -0.275 4.041 4.320 -0.006 0.000 0.217 12 A C 2.443 180.004 177.584 -0.040 0.000 1.186 12 A CA 2.190 54.195 52.037 -0.053 0.000 0.624 12 A CB -0.626 18.337 19.000 -0.062 0.000 0.822 12 A HN 0.461 nan 8.150 nan 0.000 0.444 13 R N -0.595 119.883 120.500 -0.036 0.000 2.080 13 R HA -0.163 4.174 4.340 -0.006 0.000 0.236 13 R C 1.968 178.254 176.300 -0.023 0.000 1.137 13 R CA 1.748 57.832 56.100 -0.028 0.000 0.943 13 R CB -0.251 30.034 30.300 -0.025 0.000 0.846 13 R HN 0.479 nan 8.270 nan 0.000 0.431 14 E N 0.321 120.508 120.200 -0.021 0.000 2.150 14 E HA -0.148 4.199 4.350 -0.006 0.000 0.193 14 E C 1.658 178.247 176.600 -0.017 0.000 0.985 14 E CA 1.080 57.471 56.400 -0.015 0.000 0.814 14 E CB -0.413 29.282 29.700 -0.009 0.000 0.752 14 E HN 0.516 nan 8.360 nan 0.000 0.466 15 N N 0.690 119.377 118.700 -0.022 0.000 2.142 15 N HA -0.124 4.613 4.740 -0.006 0.000 0.186 15 N C 1.246 176.741 175.510 -0.025 0.000 1.023 15 N CA 0.896 53.931 53.050 -0.025 0.000 0.852 15 N CB 0.083 38.551 38.487 -0.031 0.000 0.998 15 N HN 0.100 nan 8.380 nan 0.000 0.424 16 D N 0.743 121.127 120.400 -0.025 0.000 2.144 16 D HA -0.140 4.496 4.640 -0.006 0.000 0.200 16 D C 1.810 178.098 176.300 -0.019 0.000 0.978 16 D CA 0.682 54.668 54.000 -0.024 0.000 0.833 16 D CB -0.202 40.583 40.800 -0.024 0.000 0.961 16 D HN 0.225 nan 8.370 nan 0.000 0.470 17 R N 0.864 121.354 120.500 -0.017 0.000 2.159 17 R HA -0.060 4.277 4.340 -0.006 0.000 0.237 17 R C 1.401 177.694 176.300 -0.012 0.000 1.131 17 R CA 1.028 57.120 56.100 -0.013 0.000 0.982 17 R CB 0.174 30.467 30.300 -0.012 0.000 0.868 17 R HN 0.106 nan 8.270 nan 0.000 0.453 18 R N -1.156 119.336 120.500 -0.013 0.000 2.397 18 R HA 0.234 4.570 4.340 -0.006 0.000 0.241 18 R C 1.747 178.039 176.300 -0.014 0.000 0.914 18 R CA 0.356 56.449 56.100 -0.012 0.000 1.071 18 R CB 0.597 30.891 30.300 -0.010 0.000 1.116 18 R HN 0.109 nan 8.270 nan 0.000 0.524 19 A N 1.015 123.824 122.820 -0.019 0.000 1.908 19 A HA -0.227 4.089 4.320 -0.006 0.000 0.218 19 A C 2.162 179.736 177.584 -0.017 0.000 1.181 19 A CA 2.102 54.125 52.037 -0.023 0.000 0.627 19 A CB -0.541 18.442 19.000 -0.027 0.000 0.818 19 A HN 0.279 nan 8.150 nan 0.000 0.445 20 S N -0.461 115.232 115.700 -0.012 0.000 2.348 20 S HA -0.070 4.396 4.470 -0.006 0.000 0.221 20 S C 2.215 176.815 174.600 -0.002 0.000 1.033 20 S CA 1.758 59.953 58.200 -0.007 0.000 1.010 20 S CB -0.544 62.652 63.200 -0.007 0.000 0.891 20 S HN 0.875 nan 8.310 nan 0.000 0.442 21 A N 1.367 124.186 122.820 -0.002 0.000 1.902 21 A HA -0.004 4.312 4.320 -0.006 0.000 0.217 21 A C 2.178 179.769 177.584 0.012 0.000 1.181 21 A CA 1.692 53.731 52.037 0.002 0.000 0.623 21 A CB -0.937 18.062 19.000 -0.001 0.000 0.818 21 A HN 0.593 nan 8.150 nan 0.000 0.443 22 L N 0.062 121.291 121.223 0.010 0.000 2.046 22 L HA -0.151 4.186 4.340 -0.006 0.000 0.208 22 L C 2.243 179.143 176.870 0.050 0.000 1.077 22 L CA 2.683 57.538 54.840 0.024 0.000 0.747 22 L CB -0.622 41.435 42.059 -0.003 0.000 0.896 22 L HN 0.457 nan 8.230 nan 0.000 0.432 23 K N -0.823 119.591 120.400 0.023 0.000 2.032 23 K HA -0.201 4.115 4.320 -0.006 0.000 0.209 23 K C 1.971 178.612 176.600 0.068 0.000 1.048 23 K CA 1.648 57.957 56.287 0.037 0.000 0.927 23 K CB -0.069 32.436 32.500 0.008 0.000 0.712 23 K HN 0.353 nan 8.250 nan 0.000 0.441 24 E N 1.174 121.398 120.200 0.040 0.000 2.051 24 E HA -0.189 4.157 4.350 -0.006 0.000 0.192 24 E C 1.815 178.436 176.600 0.036 0.000 0.991 24 E CA 1.252 57.671 56.400 0.031 0.000 0.799 24 E CB -0.320 29.388 29.700 0.013 0.000 0.748 24 E HN 0.421 nan 8.360 nan 0.000 0.449 25 D N -0.252 120.173 120.400 0.042 0.000 2.117 25 D HA -0.142 4.494 4.640 -0.006 0.000 0.198 25 D C 1.951 178.278 176.300 0.045 0.000 0.982 25 D CA 0.737 54.754 54.000 0.029 0.000 0.828 25 D CB -0.417 40.397 40.800 0.024 0.000 0.967 25 D HN 0.221 nan 8.370 nan 0.000 0.464 26 Y N 1.962 122.246 120.300 -0.028 0.000 2.163 26 Y HA -0.149 4.397 4.550 -0.007 0.000 0.288 26 Y C 2.143 178.027 175.900 -0.026 0.000 1.136 26 Y CA 1.621 59.705 58.100 -0.028 0.000 1.147 26 Y CB 0.105 38.551 38.460 -0.024 0.000 0.987 26 Y HN -0.055 nan 8.280 nan 0.000 0.509 27 E N -0.094 120.203 120.200 0.163 0.000 2.150 27 E HA -0.184 4.163 4.350 -0.006 0.000 0.193 27 E C 2.315 178.902 176.600 -0.022 0.000 0.985 27 E CA 0.805 57.250 56.400 0.075 0.000 0.814 27 E CB -0.277 29.475 29.700 0.088 0.000 0.752 27 E HN 0.576 nan 8.360 nan 0.000 0.466 28 A N 1.553 124.358 122.820 -0.025 0.000 1.873 28 A HA -0.152 4.164 4.320 -0.006 0.000 0.215 28 A C 2.198 179.730 177.584 -0.086 0.000 1.186 28 A CA 1.017 53.026 52.037 -0.046 0.000 0.616 28 A CB -0.519 18.461 19.000 -0.034 0.000 0.823 28 A HN 0.230 nan 8.150 nan 0.000 0.442 29 L N 0.262 121.408 121.223 -0.128 0.000 2.083 29 L HA 0.011 4.347 4.340 -0.006 0.000 0.209 29 L C 2.311 179.054 176.870 -0.211 0.000 1.083 29 L CA 2.256 56.992 54.840 -0.173 0.000 0.752 29 L CB -1.083 40.845 42.059 -0.218 0.000 0.899 29 L HN 0.287 nan 8.230 nan 0.000 0.433 30 G N -0.961 107.678 108.800 -0.269 0.000 2.418 30 G HA2 -0.249 3.707 3.960 -0.006 0.000 0.217 30 G HA3 -0.249 3.707 3.960 -0.006 0.000 0.217 30 G C 1.580 176.405 174.900 -0.125 0.000 1.158 30 G CA 0.799 45.755 45.100 -0.239 0.000 0.771 30 G HN 0.633 nan 8.290 nan 0.000 0.545 31 A N 1.046 123.812 122.820 -0.090 0.000 1.898 31 A HA -0.081 4.235 4.320 -0.006 0.000 0.216 31 A C 2.211 179.759 177.584 -0.060 0.000 1.181 31 A CA 1.810 53.812 52.037 -0.058 0.000 0.620 31 A CB -0.564 18.411 19.000 -0.042 0.000 0.819 31 A HN 0.439 nan 8.150 nan 0.000 0.442 32 N N 0.417 119.074 118.700 -0.072 0.000 2.120 32 N HA -0.115 4.621 4.740 -0.006 0.000 0.188 32 N C 1.719 177.188 175.510 -0.068 0.000 1.024 32 N CA 1.531 54.541 53.050 -0.067 0.000 0.852 32 N CB -0.250 38.192 38.487 -0.075 0.000 1.003 32 N HN 0.504 nan 8.380 nan 0.000 0.424 33 L N 0.650 121.821 121.223 -0.087 0.000 2.093 33 L HA -0.045 4.291 4.340 -0.006 0.000 0.208 33 L C 2.693 179.527 176.870 -0.061 0.000 1.085 33 L CA 0.977 55.769 54.840 -0.081 0.000 0.755 33 L CB -0.470 41.524 42.059 -0.108 0.000 0.904 33 L HN 0.167 nan 8.230 nan 0.000 0.435 34 A N 0.158 122.942 122.820 -0.059 0.000 1.933 34 A HA -0.201 4.115 4.320 -0.006 0.000 0.218 34 A C 2.351 179.915 177.584 -0.033 0.000 1.175 34 A CA 1.353 53.365 52.037 -0.041 0.000 0.628 34 A CB -0.444 18.534 19.000 -0.037 0.000 0.814 34 A HN 0.314 nan 8.150 nan 0.000 0.444 35 R N -0.845 119.635 120.500 -0.034 0.000 2.148 35 R HA -0.033 4.303 4.340 -0.006 0.000 0.227 35 R C 1.719 178.005 176.300 -0.024 0.000 1.103 35 R CA 1.241 57.325 56.100 -0.027 0.000 0.983 35 R CB -0.155 30.129 30.300 -0.028 0.000 0.874 35 R HN 0.452 nan 8.270 nan 0.000 0.451 36 R N -0.603 119.880 120.500 -0.028 0.000 2.317 36 R HA 0.104 4.440 4.340 -0.006 0.000 0.208 36 R C 0.777 177.065 176.300 -0.020 0.000 0.914 36 R CA 0.498 56.584 56.100 -0.022 0.000 1.060 36 R CB 0.738 31.022 30.300 -0.027 0.000 1.015 36 R HN 0.314 nan 8.270 nan 0.000 0.498 37 G N 0.565 109.351 108.800 -0.023 0.000 2.137 37 G HA2 -0.236 3.721 3.960 -0.006 0.000 0.237 37 G HA3 -0.236 3.721 3.960 -0.006 0.000 0.237 37 G C -0.085 174.800 174.900 -0.024 0.000 1.002 37 G CA 0.015 45.102 45.100 -0.021 0.000 0.702 37 G HN 0.142 nan 8.290 nan 0.000 0.515 38 V N 0.507 120.401 119.914 -0.032 0.000 2.555 38 V HA 0.553 4.669 4.120 -0.006 0.000 0.302 38 V C -0.273 175.795 176.094 -0.043 0.000 1.038 38 V CA -0.957 61.321 62.300 -0.038 0.000 0.887 38 V CB 2.010 33.805 31.823 -0.047 0.000 0.991 38 V HN 0.294 nan 8.190 nan 0.000 0.434 39 D N 3.508 123.887 120.400 -0.035 0.000 2.411 39 D HA 0.194 4.830 4.640 -0.006 0.000 0.225 39 D C 0.992 177.270 176.300 -0.037 0.000 1.156 39 D CA -0.162 53.821 54.000 -0.029 0.000 0.874 39 D CB 1.322 42.115 40.800 -0.011 0.000 1.034 39 D HN 0.577 nan 8.370 nan 0.000 0.502 40 I N 3.181 123.713 120.570 -0.064 0.000 2.335 40 I HA -0.271 3.895 4.170 -0.006 0.000 0.251 40 I C 1.788 177.906 176.117 0.001 0.000 1.129 40 I CA 1.273 62.516 61.300 -0.095 0.000 1.402 40 I CB 0.322 38.172 38.000 -0.251 0.000 1.069 40 I HN 0.345 nan 8.210 nan 0.000 0.424 41 E N 1.299 121.526 120.200 0.045 0.000 2.106 41 E HA -0.184 4.162 4.350 -0.006 0.000 0.192 41 E C 1.978 178.610 176.600 0.053 0.000 0.984 41 E CA 1.607 58.060 56.400 0.088 0.000 0.806 41 E CB -0.232 29.513 29.700 0.076 0.000 0.750 41 E HN 0.550 nan 8.360 nan 0.000 0.458 42 A N -0.058 122.777 122.820 0.024 0.000 1.930 42 A HA -0.084 4.232 4.320 -0.006 0.000 0.217 42 A C 2.439 180.027 177.584 0.007 0.000 1.175 42 A CA 1.472 53.518 52.037 0.015 0.000 0.627 42 A CB -0.567 18.435 19.000 0.003 0.000 0.815 42 A HN 0.192 nan 8.150 nan 0.000 0.443 43 V N -0.352 119.555 119.914 -0.011 0.000 2.307 43 V HA -0.198 3.919 4.120 -0.006 0.000 0.245 43 V C 2.709 178.804 176.094 0.002 0.000 1.045 43 V CA 2.400 64.678 62.300 -0.036 0.000 1.024 43 V CB -1.324 30.457 31.823 -0.070 0.000 0.651 43 V HN 0.576 nan 8.190 nan 0.000 0.449 44 T N 0.664 115.244 114.554 0.044 0.000 2.759 44 T HA -0.175 4.171 4.350 -0.006 0.000 0.269 44 T C 2.040 176.778 174.700 0.064 0.000 1.042 44 T CA 1.612 63.761 62.100 0.083 0.000 1.140 44 T CB -0.430 68.536 68.868 0.163 0.000 0.864 44 T HN 0.564 nan 8.240 nan 0.000 0.455 45 A N 1.578 124.431 122.820 0.055 0.000 1.972 45 A HA -0.090 4.226 4.320 -0.006 0.000 0.219 45 A C 2.280 179.896 177.584 0.053 0.000 1.169 45 A CA 1.289 53.355 52.037 0.049 0.000 0.635 45 A CB -0.295 18.732 19.000 0.044 0.000 0.810 45 A HN 0.431 nan 8.150 nan 0.000 0.446 46 K N -0.593 119.845 120.400 0.063 0.000 2.137 46 K HA 0.040 4.357 4.320 -0.006 0.000 0.202 46 K C 1.869 178.574 176.600 0.176 0.000 1.052 46 K CA 1.038 57.393 56.287 0.112 0.000 0.961 46 K CB -0.257 32.312 32.500 0.115 0.000 0.741 46 K HN 0.287 nan 8.250 nan 0.000 0.452 47 V N 3.008 123.010 119.914 0.147 0.000 2.343 47 V HA -0.254 3.863 4.120 -0.006 0.000 0.247 47 V C 2.260 178.395 176.094 0.068 0.000 1.051 47 V CA 2.176 64.571 62.300 0.160 0.000 1.036 47 V CB -0.667 31.199 31.823 0.072 0.000 0.654 47 V HN 0.484 nan 8.190 nan 0.000 0.451 48 E N 0.376 120.601 120.200 0.041 0.000 2.472 48 E HA -0.201 4.145 4.350 -0.006 0.000 0.200 48 E C 1.587 178.152 176.600 -0.059 0.000 1.046 48 E CA 0.984 57.401 56.400 0.028 0.000 0.871 48 E CB -0.188 29.544 29.700 0.053 0.000 0.806 48 E HN 0.549 nan 8.360 nan 0.000 0.533 49 K N 0.122 120.406 120.400 -0.193 0.000 2.387 49 K HA 0.149 4.465 4.320 -0.006 0.000 0.203 49 K C -0.588 175.366 176.600 -1.077 0.000 1.030 49 K CA -0.427 55.536 56.287 -0.539 0.000 1.099 49 K CB 0.345 32.724 32.500 -0.202 0.000 0.863 49 K HN 0.046 nan 8.250 nan 0.000 0.529 50 F N 1.581 121.020 119.950 -0.852 0.000 2.411 50 F HA 0.317 4.841 4.527 -0.006 0.000 0.355 50 F C -0.707 174.664 175.800 -0.716 0.000 1.117 50 F CA -0.853 56.663 58.000 -0.806 0.000 1.139 50 F CB 0.332 38.855 39.000 -0.795 0.000 1.120 50 F HN -0.220 nan 8.300 nan 0.000 0.493 51 F N 5.287 124.778 119.950 -0.764 0.000 2.546 51 F HA 0.681 5.204 4.527 -0.007 0.000 0.320 51 F C -0.528 174.958 175.800 -0.524 0.000 1.076 51 F CA -1.459 56.267 58.000 -0.456 0.000 0.928 51 F CB 1.569 40.417 39.000 -0.254 0.000 1.189 51 F HN 0.230 nan 8.300 nan 0.000 0.465 52 V N 1.924 121.830 119.914 -0.013 0.000 2.686 52 V HA 0.857 4.973 4.120 -0.006 0.000 0.306 52 V C -0.627 175.506 176.094 0.065 0.000 1.065 52 V CA -0.804 61.528 62.300 0.053 0.000 0.894 52 V CB 1.485 33.371 31.823 0.105 0.000 1.004 52 V HN 1.063 nan 8.190 nan 0.000 0.424 53 A N 5.558 128.430 122.820 0.086 0.000 2.445 53 A HA 0.639 4.955 4.320 -0.006 0.000 0.242 53 A C -0.290 177.291 177.584 -0.006 0.000 1.075 53 A CA -0.096 51.959 52.037 0.031 0.000 0.777 53 A CB 0.724 19.758 19.000 0.056 0.000 1.013 53 A HN 1.118 nan 8.150 nan 0.000 0.493 54 V N 4.807 124.683 119.914 -0.063 0.000 2.435 54 V HA 0.402 4.519 4.120 -0.006 0.000 0.290 54 V C -2.034 173.934 176.094 -0.210 0.000 1.030 54 V CA -1.481 60.748 62.300 -0.118 0.000 0.881 54 V CB 1.811 33.571 31.823 -0.106 0.000 0.983 54 V HN 0.870 nan 8.190 nan 0.000 0.445 55 P HA 0.134 nan 4.420 nan 0.000 0.282 55 P C 0.766 177.721 177.300 -0.575 0.000 1.262 55 P CA -0.091 62.468 63.100 -0.902 0.000 0.773 55 P CB 1.427 32.153 31.700 -1.624 0.000 0.879 56 S N 3.172 118.742 115.700 -0.218 0.000 2.383 56 S HA -0.191 4.276 4.470 -0.006 0.000 0.229 56 S C 1.520 176.213 174.600 0.154 0.000 1.030 56 S CA 0.874 59.127 58.200 0.090 0.000 1.002 56 S CB -1.492 61.893 63.200 0.309 0.000 0.829 56 S HN 0.702 nan 8.310 nan 0.000 0.467 57 W N 1.686 123.114 121.300 0.215 0.000 3.077 57 W HA 0.556 5.212 4.660 -0.006 0.000 0.245 57 W C 1.675 178.254 176.519 0.099 0.000 1.316 57 W CA -0.247 57.189 57.345 0.151 0.000 1.537 57 W CB -0.638 28.978 29.460 0.260 0.000 1.131 57 W HN 0.220 nan 8.180 nan 0.000 0.695 58 G N 0.719 109.382 108.800 -0.229 0.000 2.838 58 G HA2 -0.089 3.867 3.960 -0.006 0.000 0.210 58 G HA3 -0.089 3.867 3.960 -0.006 0.000 0.210 58 G C 1.120 176.092 174.900 0.120 0.000 1.153 58 G CA 0.609 45.666 45.100 -0.072 0.000 0.778 58 G HN 0.277 nan 8.290 nan 0.000 0.539 59 V N 0.860 120.804 119.914 0.051 0.000 3.461 59 V HA 0.379 4.496 4.120 -0.006 0.000 0.267 59 V C 1.371 177.520 176.094 0.092 0.000 1.186 59 V CA 0.926 63.260 62.300 0.056 0.000 1.154 59 V CB -0.387 31.458 31.823 0.037 0.000 0.802 59 V HN 0.232 nan 8.190 nan 0.000 0.474 60 G N -0.351 108.511 108.800 0.105 0.000 2.410 60 G HA2 0.444 4.400 3.960 -0.006 0.000 0.330 60 G HA3 0.444 4.400 3.960 -0.006 0.000 0.330 60 G C -0.321 174.646 174.900 0.111 0.000 1.142 60 G CA -0.241 44.913 45.100 0.092 0.000 0.902 60 G HN 0.216 nan 8.290 nan 0.000 0.491 61 T N 0.658 115.272 114.554 0.101 0.000 2.916 61 T HA 0.437 4.783 4.350 -0.006 0.000 0.303 61 T C 1.004 175.754 174.700 0.083 0.000 1.025 61 T CA 0.593 62.762 62.100 0.116 0.000 1.142 61 T CB 1.057 69.994 68.868 0.115 0.000 0.947 61 T HN 0.710 nan 8.240 nan 0.000 0.544 62 G N 0.897 109.749 108.800 0.086 0.000 2.535 62 G HA2 0.729 4.685 3.960 -0.006 0.000 0.303 62 G HA3 0.729 4.685 3.960 -0.006 0.000 0.303 62 G C -0.071 174.864 174.900 0.058 0.000 1.237 62 G CA -0.356 44.773 45.100 0.050 0.000 0.986 62 G HN 0.982 nan 8.290 nan 0.000 0.494 63 G N -1.924 106.899 108.800 0.038 0.000 2.663 63 G HA2 0.716 4.672 3.960 -0.006 0.000 0.299 63 G HA3 0.716 4.672 3.960 -0.006 0.000 0.299 63 G C -0.459 174.468 174.900 0.045 0.000 1.372 63 G CA 0.381 45.502 45.100 0.035 0.000 0.781 63 G HN 1.152 nan 8.290 nan 0.000 0.491 64 T N -3.010 111.576 114.554 0.053 0.000 2.841 64 T HA 0.460 4.806 4.350 -0.006 0.000 0.276 64 T C 1.351 176.048 174.700 -0.005 0.000 1.003 64 T CA -0.216 61.926 62.100 0.071 0.000 0.995 64 T CB 1.707 70.686 68.868 0.185 0.000 1.260 64 T HN 0.794 nan 8.240 nan 0.000 0.581 65 R N -0.607 119.834 120.500 -0.098 0.000 2.280 65 R HA 0.131 4.467 4.340 -0.006 0.000 0.207 65 R C 1.013 177.116 176.300 -0.329 0.000 1.043 65 R CA 0.910 56.868 56.100 -0.236 0.000 1.006 65 R CB -0.648 29.449 30.300 -0.339 0.000 0.885 65 R HN 0.492 nan 8.270 nan 0.000 0.467 66 F N 1.010 120.962 119.950 0.002 0.000 2.446 66 F HA 0.390 4.913 4.527 -0.006 0.000 0.292 66 F C 1.098 176.860 175.800 -0.063 0.000 1.096 66 F CA 0.555 58.551 58.000 -0.007 0.000 1.438 66 F CB 0.391 39.406 39.000 0.024 0.000 1.107 66 F HN 0.211 nan 8.300 nan 0.000 0.546 67 A N -0.391 122.446 122.820 0.029 0.000 2.549 67 A HA 0.630 4.946 4.320 -0.006 0.000 0.291 67 A C -1.245 176.109 177.584 -0.383 0.000 1.034 67 A CA -0.865 51.020 52.037 -0.252 0.000 0.655 67 A CB 0.929 19.655 19.000 -0.456 0.000 1.299 67 A HN 0.060 nan 8.150 nan 0.000 0.427 68 R N 0.225 120.399 120.500 -0.544 0.000 2.575 68 R HA 0.713 5.049 4.340 -0.006 0.000 0.293 68 R C -2.141 173.852 176.300 -0.512 0.000 0.983 68 R CA -0.484 55.391 56.100 -0.374 0.000 0.887 68 R CB 0.895 31.099 30.300 -0.159 0.000 1.184 68 R HN 0.587 nan 8.270 nan 0.000 0.445 69 F N 5.705 125.685 119.950 0.050 0.000 2.451 69 F HA 0.358 4.883 4.527 -0.005 0.000 0.367 69 F C -1.664 174.163 175.800 0.046 0.000 1.100 69 F CA -2.067 55.960 58.000 0.046 0.000 1.171 69 F CB 1.068 40.096 39.000 0.048 0.000 1.405 69 F HN 0.315 nan 8.300 nan 0.000 0.482 70 P HA 0.208 nan 4.420 nan 0.000 0.269 70 P C 0.310 177.683 177.300 0.122 0.000 1.215 70 P CA 0.041 63.210 63.100 0.115 0.000 0.780 70 P CB 1.389 33.131 31.700 0.070 0.000 0.898 71 G N 0.727 109.589 108.800 0.104 0.000 2.583 71 G HA2 0.550 4.506 3.960 -0.006 0.000 0.280 71 G HA3 0.550 4.506 3.960 -0.006 0.000 0.280 71 G C -0.317 174.628 174.900 0.075 0.000 1.376 71 G CA -0.417 44.738 45.100 0.093 0.000 1.043 71 G HN 0.667 nan 8.290 nan 0.000 0.538 72 T N -3.489 111.105 114.554 0.066 0.000 2.899 72 T HA 0.456 4.802 4.350 -0.006 0.000 0.284 72 T C 1.217 175.947 174.700 0.049 0.000 1.004 72 T CA 0.704 62.833 62.100 0.049 0.000 1.043 72 T CB 1.077 69.966 68.868 0.035 0.000 1.013 72 T HN 2.163 nan 8.240 nan 0.000 0.518 73 G N 1.291 110.110 108.800 0.032 0.000 2.305 73 G HA2 -0.198 3.758 3.960 -0.006 0.000 0.287 73 G HA3 -0.198 3.758 3.960 -0.006 0.000 0.287 73 G C -0.044 174.886 174.900 0.051 0.000 1.036 73 G CA -0.110 45.005 45.100 0.025 0.000 0.887 73 G HN 0.884 nan 8.290 nan 0.000 0.505 74 E N 0.834 121.067 120.200 0.055 0.000 2.384 74 E HA 0.168 4.514 4.350 -0.006 0.000 0.266 74 E C -1.695 174.943 176.600 0.063 0.000 1.012 74 E CA -1.386 55.053 56.400 0.064 0.000 0.901 74 E CB 0.677 30.409 29.700 0.053 0.000 0.967 74 E HN 0.347 nan 8.360 nan 0.000 0.435 75 P HA 0.077 nan 4.420 nan 0.000 0.267 75 P C -0.011 177.332 177.300 0.072 0.000 1.205 75 P CA 0.042 63.193 63.100 0.085 0.000 0.765 75 P CB 0.632 32.392 31.700 0.099 0.000 0.828 76 R N 1.964 122.511 120.500 0.078 0.000 2.193 76 R HA 0.245 4.581 4.340 -0.006 0.000 0.213 76 R C 1.444 177.794 176.300 0.084 0.000 1.055 76 R CA 1.091 57.235 56.100 0.073 0.000 0.995 76 R CB -0.077 30.268 30.300 0.075 0.000 0.893 76 R HN 0.679 nan 8.270 nan 0.000 0.459 77 G N -1.123 107.741 108.800 0.106 0.000 2.561 77 G HA2 0.168 4.125 3.960 -0.006 0.000 0.310 77 G HA3 0.168 4.125 3.960 -0.006 0.000 0.310 77 G C -0.303 174.649 174.900 0.087 0.000 1.292 77 G CA -0.658 44.507 45.100 0.107 0.000 0.811 77 G HN -0.014 nan 8.290 nan 0.000 0.482 78 I N -0.404 120.173 120.570 0.010 0.000 2.361 78 I HA 0.066 4.232 4.170 -0.006 0.000 0.251 78 I C 2.195 178.224 176.117 -0.146 0.000 1.133 78 I CA 1.441 62.685 61.300 -0.094 0.000 1.413 78 I CB -0.422 37.433 38.000 -0.242 0.000 1.073 78 I HN 0.382 nan 8.210 nan 0.000 0.424 79 F N 0.702 120.722 119.950 0.118 0.000 2.186 79 F HA -0.147 4.376 4.527 -0.006 0.000 0.299 79 F C 2.312 178.173 175.800 0.102 0.000 1.090 79 F CA 1.447 59.512 58.000 0.107 0.000 1.307 79 F CB -0.940 38.112 39.000 0.086 0.000 1.019 79 F HN 0.095 nan 8.300 nan 0.000 0.489 80 D N 0.264 120.812 120.400 0.247 0.000 2.117 80 D HA -0.121 4.516 4.640 -0.006 0.000 0.198 80 D C 2.113 178.507 176.300 0.157 0.000 0.982 80 D CA 1.102 55.212 54.000 0.183 0.000 0.828 80 D CB -0.265 40.622 40.800 0.146 0.000 0.967 80 D HN 0.219 nan 8.370 nan 0.000 0.464 81 K N 0.161 120.638 120.400 0.129 0.000 2.057 81 K HA -0.055 4.261 4.320 -0.006 0.000 0.207 81 K C 2.264 178.923 176.600 0.097 0.000 1.049 81 K CA 0.613 56.966 56.287 0.109 0.000 0.931 81 K CB -0.113 32.451 32.500 0.106 0.000 0.714 81 K HN 0.157 nan 8.250 nan 0.000 0.440 82 L N 1.029 122.315 121.223 0.104 0.000 2.083 82 L HA -0.210 4.127 4.340 -0.006 0.000 0.209 82 L C 1.841 178.763 176.870 0.087 0.000 1.083 82 L CA 1.035 55.929 54.840 0.090 0.000 0.752 82 L CB -0.477 41.658 42.059 0.126 0.000 0.899 82 L HN 0.172 nan 8.230 nan 0.000 0.433 83 D N 0.129 120.609 120.400 0.135 0.000 2.123 83 D HA -0.183 4.453 4.640 -0.006 0.000 0.196 83 D C 1.776 178.163 176.300 0.144 0.000 0.992 83 D CA 1.247 55.336 54.000 0.149 0.000 0.833 83 D CB -0.163 40.755 40.800 0.197 0.000 0.954 83 D HN 0.294 nan 8.370 nan 0.000 0.455 84 D N -0.486 120.004 120.400 0.151 0.000 2.149 84 D HA -0.063 4.573 4.640 -0.006 0.000 0.201 84 D C 2.141 178.436 176.300 -0.008 0.000 0.972 84 D CA 0.385 54.454 54.000 0.114 0.000 0.835 84 D CB -0.485 40.406 40.800 0.153 0.000 0.966 84 D HN 0.208 nan 8.370 nan 0.000 0.476 85 C N 1.097 120.395 119.300 -0.005 0.000 2.422 85 C HA -0.015 4.441 4.460 -0.006 0.000 0.279 85 C C 2.830 177.776 174.990 -0.073 0.000 1.305 85 C CA 0.667 59.654 59.018 -0.052 0.000 1.757 85 C CB -0.977 26.734 27.740 -0.049 0.000 1.962 85 C HN 0.349 nan 8.230 nan 0.000 0.499 86 A N 0.135 122.924 122.820 -0.052 0.000 1.972 86 A HA -0.073 4.243 4.320 -0.006 0.000 0.219 86 A C 2.242 179.780 177.584 -0.077 0.000 1.169 86 A CA 1.855 53.856 52.037 -0.061 0.000 0.635 86 A CB -0.522 18.462 19.000 -0.028 0.000 0.810 86 A HN 0.389 nan 8.150 nan 0.000 0.446 87 V N 0.212 120.052 119.914 -0.123 0.000 2.358 87 V HA -0.250 3.866 4.120 -0.006 0.000 0.246 87 V C 2.392 178.403 176.094 -0.139 0.000 1.047 87 V CA 1.970 64.158 62.300 -0.186 0.000 1.035 87 V CB -0.643 30.944 31.823 -0.394 0.000 0.658 87 V HN 0.592 nan 8.190 nan 0.000 0.452 88 I N 0.073 120.556 120.570 -0.145 0.000 2.226 88 I HA -0.281 3.885 4.170 -0.006 0.000 0.245 88 I C 2.630 178.693 176.117 -0.090 0.000 1.100 88 I CA 1.766 62.987 61.300 -0.133 0.000 1.374 88 I CB -0.396 37.524 38.000 -0.134 0.000 1.057 88 I HN 0.364 nan 8.210 nan 0.000 0.413 89 Q N 1.250 121.000 119.800 -0.084 0.000 2.049 89 Q HA -0.246 4.091 4.340 -0.006 0.000 0.198 89 Q C 2.143 178.119 176.000 -0.041 0.000 0.971 89 Q CA 1.753 57.513 55.803 -0.071 0.000 0.833 89 Q CB -0.435 28.243 28.738 -0.101 0.000 0.896 89 Q HN 0.465 nan 8.270 nan 0.000 0.434 90 Q N -0.524 119.259 119.800 -0.028 0.000 2.096 90 Q HA -0.150 4.186 4.340 -0.006 0.000 0.204 90 Q C 1.977 177.984 176.000 0.011 0.000 0.982 90 Q CA 1.766 57.580 55.803 0.018 0.000 0.850 90 Q CB -0.081 28.690 28.738 0.055 0.000 0.901 90 Q HN 0.526 nan 8.270 nan 0.000 0.422 91 L N -0.506 120.710 121.223 -0.012 0.000 2.162 91 L HA -0.059 4.278 4.340 -0.006 0.000 0.205 91 L C 2.551 179.414 176.870 -0.011 0.000 1.086 91 L CA 1.496 56.330 54.840 -0.010 0.000 0.778 91 L CB -0.358 41.691 42.059 -0.017 0.000 0.928 91 L HN 0.377 nan 8.230 nan 0.000 0.446 92 T N -5.030 109.514 114.554 -0.018 0.000 3.023 92 T HA 0.056 4.402 4.350 -0.006 0.000 0.249 92 T C 1.146 175.862 174.700 0.027 0.000 1.050 92 T CA -0.338 61.759 62.100 -0.004 0.000 1.088 92 T CB 0.235 69.092 68.868 -0.017 0.000 0.946 92 T HN 0.096 nan 8.240 nan 0.000 0.480 93 R N 0.409 120.923 120.500 0.025 0.000 3.863 93 R HA -0.153 4.183 4.340 -0.006 0.000 0.313 93 R C 0.832 177.216 176.300 0.140 0.000 1.202 93 R CA 0.886 57.018 56.100 0.054 0.000 0.852 93 R CB -2.455 27.889 30.300 0.074 0.000 1.292 93 R HN 0.722 nan 8.270 nan 0.000 0.519 94 A N -0.361 122.529 122.820 0.117 0.000 2.469 94 A HA 0.188 4.504 4.320 -0.006 0.000 0.245 94 A C 0.853 178.527 177.584 0.150 0.000 1.221 94 A CA 0.812 52.979 52.037 0.217 0.000 0.946 94 A CB 0.470 19.548 19.000 0.131 0.000 1.049 94 A HN 0.292 nan 8.150 nan 0.000 0.529 95 T N -2.600 111.962 114.554 0.014 0.000 3.630 95 T HA 0.328 4.674 4.350 -0.006 0.000 0.238 95 T C -1.867 172.743 174.700 -0.150 0.000 1.195 95 T CA -0.923 61.145 62.100 -0.053 0.000 1.433 95 T CB 0.885 69.720 68.868 -0.055 0.000 0.940 95 T HN 0.099 nan 8.240 nan 0.000 0.641 96 P HA 0.016 nan 4.420 nan 0.000 0.226 96 P C -0.220 176.907 177.300 -0.288 0.000 1.153 96 P CA 0.513 63.410 63.100 -0.339 0.000 0.777 96 P CB 0.227 31.573 31.700 -0.590 0.000 0.794 97 N N -0.363 118.200 118.700 -0.230 0.000 2.319 97 N HA 0.337 5.073 4.740 -0.006 0.000 0.305 97 N C -0.856 174.564 175.510 -0.150 0.000 1.103 97 N CA -0.630 52.297 53.050 -0.206 0.000 0.815 97 N CB 2.670 41.074 38.487 -0.138 0.000 1.288 97 N HN -0.249 nan 8.380 nan 0.000 0.493 98 V N 0.439 120.253 119.914 -0.166 0.000 2.628 98 V HA 0.394 4.510 4.120 -0.006 0.000 0.306 98 V C 0.218 176.380 176.094 0.113 0.000 1.045 98 V CA -0.654 61.616 62.300 -0.050 0.000 0.905 98 V CB 1.922 33.712 31.823 -0.056 0.000 0.997 98 V HN 0.590 nan 8.190 nan 0.000 0.436 99 S N 4.039 119.807 115.700 0.113 0.000 2.442 99 S HA 0.702 5.168 4.470 -0.006 0.000 0.297 99 S C -0.510 174.316 174.600 0.377 0.000 1.131 99 S CA -0.474 57.863 58.200 0.227 0.000 1.092 99 S CB 0.371 63.692 63.200 0.201 0.000 0.998 99 S HN 0.499 nan 8.310 nan 0.000 0.478 100 L N 3.942 125.397 121.223 0.386 0.000 2.360 100 L HA 0.531 4.867 4.340 -0.006 0.000 0.271 100 L C -0.013 177.095 176.870 0.395 0.000 1.057 100 L CA -0.863 54.219 54.840 0.403 0.000 0.803 100 L CB 0.990 43.175 42.059 0.209 0.000 1.207 100 L HN 0.566 nan 8.230 nan 0.000 0.445 101 H N 3.254 122.530 119.070 0.345 0.000 2.589 101 H HA 0.462 5.014 4.556 -0.007 0.000 0.335 101 H C -0.997 174.325 175.328 -0.011 0.000 1.019 101 H CA -0.536 55.541 56.048 0.048 0.000 1.213 101 H CB 1.698 31.367 29.762 -0.156 0.000 1.472 101 H HN 0.231 nan 8.280 nan 0.000 0.508 102 I N 6.745 127.345 120.570 0.051 0.000 2.460 102 I HA 0.192 4.358 4.170 -0.006 0.000 0.298 102 I C -1.586 174.542 176.117 0.019 0.000 0.989 102 I CA -2.622 58.709 61.300 0.052 0.000 1.173 102 I CB 1.788 39.791 38.000 0.005 0.000 1.338 102 I HN 0.446 nan 8.210 nan 0.000 0.456 103 P HA -0.040 nan 4.420 nan 0.000 0.249 103 P C 1.111 178.518 177.300 0.179 0.000 1.229 103 P CA 0.494 63.640 63.100 0.076 0.000 0.788 103 P CB 0.195 31.938 31.700 0.071 0.000 1.072 104 W N 1.788 123.134 121.300 0.076 0.000 2.321 104 W HA -0.109 4.547 4.660 -0.006 0.000 0.306 104 W C 1.032 177.598 176.519 0.079 0.000 1.217 104 W CA 1.095 58.480 57.345 0.068 0.000 1.257 104 W CB -1.675 27.827 29.460 0.070 0.000 1.145 104 W HN 0.113 nan 8.180 nan 0.000 0.509 105 D N -0.327 120.268 120.400 0.326 0.000 2.358 105 D HA 0.019 4.655 4.640 -0.006 0.000 0.224 105 D C 0.405 176.749 176.300 0.074 0.000 1.123 105 D CA 0.107 54.214 54.000 0.179 0.000 0.833 105 D CB -0.223 40.694 40.800 0.195 0.000 0.946 105 D HN 0.063 nan 8.370 nan 0.000 0.505 106 K N 1.206 121.663 120.400 0.094 0.000 2.484 106 K HA 0.294 4.610 4.320 -0.006 0.000 0.280 106 K C -0.426 176.202 176.600 0.047 0.000 1.013 106 K CA 0.097 56.418 56.287 0.056 0.000 1.029 106 K CB 0.372 32.914 32.500 0.071 0.000 0.902 106 K HN 0.063 nan 8.250 nan 0.000 0.481 107 A N 3.497 126.338 122.820 0.034 0.000 2.522 107 A HA 0.158 4.474 4.320 -0.006 0.000 0.291 107 A C -1.695 175.934 177.584 0.074 0.000 1.039 107 A CA -0.888 51.198 52.037 0.082 0.000 0.643 107 A CB 0.571 19.620 19.000 0.081 0.000 1.310 107 A HN 0.814 nan 8.150 nan 0.000 0.436 108 D N 0.870 121.343 120.400 0.121 0.000 2.451 108 D HA 0.288 4.924 4.640 -0.006 0.000 0.254 108 D C -1.458 174.884 176.300 0.070 0.000 1.204 108 D CA -0.589 53.463 54.000 0.086 0.000 0.896 108 D CB 0.840 41.697 40.800 0.096 0.000 1.136 108 D HN 0.108 nan 8.370 nan 0.000 0.499 109 P HA -0.187 nan 4.420 nan 0.000 0.216 109 P C 0.833 178.138 177.300 0.008 0.000 1.150 109 P CA 1.517 64.602 63.100 -0.026 0.000 0.843 109 P CB 0.162 31.841 31.700 -0.035 0.000 0.787 110 K N -0.286 120.136 120.400 0.037 0.000 2.097 110 K HA -0.153 4.163 4.320 -0.006 0.000 0.206 110 K C 2.004 178.660 176.600 0.093 0.000 1.049 110 K CA 1.282 57.601 56.287 0.054 0.000 0.933 110 K CB -0.285 32.240 32.500 0.042 0.000 0.717 110 K HN 0.322 nan 8.250 nan 0.000 0.442 111 E N 0.869 121.149 120.200 0.134 0.000 2.072 111 E HA -0.115 4.231 4.350 -0.006 0.000 0.190 111 E C 2.148 178.958 176.600 0.349 0.000 0.982 111 E CA 0.699 57.227 56.400 0.214 0.000 0.803 111 E CB -0.077 29.778 29.700 0.258 0.000 0.755 111 E HN 0.211 nan 8.360 nan 0.000 0.453 112 L N 1.093 122.478 121.223 0.269 0.000 1.989 112 L HA -0.229 4.108 4.340 -0.006 0.000 0.211 112 L C 2.617 179.643 176.870 0.261 0.000 1.071 112 L CA 1.227 56.173 54.840 0.177 0.000 0.749 112 L CB -0.433 41.541 42.059 -0.141 0.000 0.890 112 L HN 0.039 nan 8.230 nan 0.000 0.431 113 K N 0.592 121.084 120.400 0.153 0.000 2.032 113 K HA -0.169 4.147 4.320 -0.006 0.000 0.209 113 K C 2.018 178.759 176.600 0.234 0.000 1.048 113 K CA 1.754 58.190 56.287 0.249 0.000 0.927 113 K CB -0.471 32.104 32.500 0.126 0.000 0.712 113 K HN 0.246 nan 8.250 nan 0.000 0.441 114 A N 0.605 123.529 122.820 0.173 0.000 1.902 114 A HA -0.175 4.141 4.320 -0.006 0.000 0.217 114 A C 2.203 179.872 177.584 0.142 0.000 1.181 114 A CA 2.029 54.143 52.037 0.128 0.000 0.623 114 A CB -0.630 18.427 19.000 0.095 0.000 0.818 114 A HN 0.356 nan 8.150 nan 0.000 0.443 115 R N 0.047 120.677 120.500 0.217 0.000 2.075 115 R HA -0.015 4.322 4.340 -0.006 0.000 0.232 115 R C 2.135 178.534 176.300 0.164 0.000 1.126 115 R CA 1.914 58.145 56.100 0.219 0.000 0.963 115 R CB -1.370 29.162 30.300 0.387 0.000 0.858 115 R HN 0.368 nan 8.270 nan 0.000 0.435 116 G N 0.382 109.311 108.800 0.215 0.000 2.433 116 G HA2 -0.264 3.692 3.960 -0.006 0.000 0.216 116 G HA3 -0.264 3.692 3.960 -0.006 0.000 0.216 116 G C 1.007 175.897 174.900 -0.017 0.000 1.186 116 G CA 1.010 46.135 45.100 0.042 0.000 0.779 116 G HN 0.351 nan 8.290 nan 0.000 0.543 117 D N 1.113 121.539 120.400 0.043 0.000 2.133 117 D HA -0.097 4.539 4.640 -0.006 0.000 0.195 117 D C 2.810 179.096 176.300 -0.022 0.000 0.997 117 D CA 1.375 55.378 54.000 0.004 0.000 0.840 117 D CB -0.557 40.263 40.800 0.033 0.000 0.947 117 D HN 0.315 nan 8.370 nan 0.000 0.452 118 A N 0.394 123.212 122.820 -0.002 0.000 1.933 118 A HA -0.101 4.215 4.320 -0.006 0.000 0.218 118 A C 2.294 179.839 177.584 -0.065 0.000 1.175 118 A CA 0.926 52.946 52.037 -0.027 0.000 0.628 118 A CB -0.603 18.398 19.000 0.001 0.000 0.814 118 A HN 0.245 nan 8.150 nan 0.000 0.444 119 L N -1.572 119.620 121.223 -0.053 0.000 2.509 119 L HA 0.215 4.551 4.340 -0.006 0.000 0.222 119 L C 1.550 178.351 176.870 -0.115 0.000 1.123 119 L CA 0.506 55.299 54.840 -0.079 0.000 0.856 119 L CB -0.133 41.901 42.059 -0.041 0.000 0.985 119 L HN 0.574 nan 8.230 nan 0.000 0.456 120 G N 0.874 109.604 108.800 -0.116 0.000 2.149 120 G HA2 -0.241 3.715 3.960 -0.006 0.000 0.235 120 G HA3 -0.241 3.715 3.960 -0.006 0.000 0.235 120 G C -0.127 174.673 174.900 -0.167 0.000 1.018 120 G CA -0.189 44.832 45.100 -0.131 0.000 0.728 120 G HN 0.200 nan 8.290 nan 0.000 0.508 121 L N -0.269 120.834 121.223 -0.200 0.000 2.334 121 L HA 0.832 5.168 4.340 -0.006 0.000 0.273 121 L C 1.021 177.640 176.870 -0.419 0.000 1.013 121 L CA -0.536 54.123 54.840 -0.300 0.000 0.816 121 L CB 1.931 43.797 42.059 -0.321 0.000 1.278 121 L HN 0.227 nan 8.230 nan 0.000 0.431 122 G N 0.369 108.893 108.800 -0.459 0.000 2.820 122 G HA2 0.725 4.681 3.960 -0.006 0.000 0.291 122 G HA3 0.725 4.681 3.960 -0.006 0.000 0.291 122 G C -1.571 172.914 174.900 -0.692 0.000 1.323 122 G CA -0.396 44.434 45.100 -0.449 0.000 1.055 122 G HN 0.256 nan 8.290 nan 0.000 0.520 123 F N -0.074 119.854 119.950 -0.038 0.000 2.507 123 F HA 0.383 4.906 4.527 -0.006 0.000 0.325 123 F C 0.399 176.174 175.800 -0.042 0.000 1.116 123 F CA -0.845 57.141 58.000 -0.024 0.000 0.930 123 F CB 2.254 41.251 39.000 -0.005 0.000 1.146 123 F HN 0.363 nan 8.300 nan 0.000 0.447 124 D N 1.053 121.536 120.400 0.138 0.000 2.475 124 D HA 0.537 5.173 4.640 -0.006 0.000 0.286 124 D C -0.158 176.175 176.300 0.056 0.000 1.205 124 D CA -0.302 53.739 54.000 0.067 0.000 1.092 124 D CB 1.399 42.244 40.800 0.074 0.000 1.147 124 D HN 0.615 nan 8.370 nan 0.000 0.575 125 A N 0.654 123.507 122.820 0.055 0.000 2.531 125 A HA 0.164 4.480 4.320 -0.006 0.000 0.236 125 A C 0.578 178.212 177.584 0.082 0.000 1.062 125 A CA 0.104 52.154 52.037 0.022 0.000 0.760 125 A CB 0.073 19.167 19.000 0.157 0.000 0.995 125 A HN 0.411 nan 8.150 nan 0.000 0.501 126 M N 2.072 121.690 119.600 0.030 0.000 2.228 126 M HA 0.215 4.691 4.480 -0.006 0.000 0.326 126 M C 0.044 176.365 176.300 0.035 0.000 1.122 126 M CA 0.166 55.502 55.300 0.060 0.000 1.161 126 M CB 0.176 32.822 32.600 0.076 0.000 1.437 126 M HN 0.666 nan 8.290 nan 0.000 0.465 127 N N 0.863 119.515 118.700 -0.079 0.000 2.399 127 N HA 0.313 5.049 4.740 -0.006 0.000 0.284 127 N C -0.892 174.393 175.510 -0.374 0.000 1.025 127 N CA -0.227 52.653 53.050 -0.283 0.000 0.885 127 N CB 1.895 39.976 38.487 -0.677 0.000 1.339 127 N HN 0.640 nan 8.380 nan 0.000 0.487 128 S N 1.526 117.135 115.700 -0.151 0.000 2.652 128 S HA 0.353 4.819 4.470 -0.006 0.000 0.270 128 S C -0.032 174.619 174.600 0.085 0.000 1.243 128 S CA -0.695 57.508 58.200 0.006 0.000 0.999 128 S CB 1.568 64.790 63.200 0.037 0.000 0.973 128 S HN 0.562 nan 8.310 nan 0.000 0.544 129 N N 0.682 119.454 118.700 0.120 0.000 2.617 129 N HA 0.255 4.991 4.740 -0.006 0.000 0.263 129 N C -0.659 174.406 175.510 -0.741 0.000 1.074 129 N CA -0.381 52.352 53.050 -0.528 0.000 0.841 129 N CB 1.344 39.314 38.487 -0.861 0.000 1.221 129 N HN 0.851 nan 8.380 nan 0.000 0.529 130 T N 0.054 114.228 114.554 -0.632 0.000 3.380 130 T HA 0.217 4.563 4.350 -0.006 0.000 0.289 130 T C 0.447 174.799 174.700 -0.580 0.000 1.012 130 T CA -0.480 61.115 62.100 -0.841 0.000 0.944 130 T CB -1.204 67.053 68.868 -1.019 0.000 1.172 130 T HN 0.267 nan 8.240 nan 0.000 0.502 131 F N 0.528 120.325 119.950 -0.255 0.000 2.661 131 F HA 0.654 5.178 4.527 -0.006 0.000 0.306 131 F C 0.161 175.955 175.800 -0.011 0.000 1.094 131 F CA -1.097 56.798 58.000 -0.174 0.000 1.254 131 F CB -0.216 38.646 39.000 -0.229 0.000 1.040 131 F HN 0.297 nan 8.300 nan 0.000 0.562 132 S N -1.229 114.419 115.700 -0.087 0.000 2.570 132 S HA 0.476 4.942 4.470 -0.006 0.000 0.270 132 S C -1.695 172.928 174.600 0.039 0.000 1.149 132 S CA -0.950 57.269 58.200 0.032 0.000 0.837 132 S CB 2.086 65.304 63.200 0.031 0.000 1.124 132 S HN 0.020 nan 8.310 nan 0.000 0.465 133 D N 1.286 121.701 120.400 0.025 0.000 2.198 133 D HA 0.681 5.317 4.640 -0.006 0.000 0.245 133 D C 0.037 176.310 176.300 -0.045 0.000 1.079 133 D CA 0.017 53.986 54.000 -0.051 0.000 0.854 133 D CB 1.723 42.469 40.800 -0.091 0.000 1.148 133 D HN 0.847 nan 8.370 nan 0.000 0.456 134 A N 2.994 125.770 122.820 -0.074 0.000 2.294 134 A HA 0.674 4.990 4.320 -0.006 0.000 0.330 134 A C -2.371 175.184 177.584 -0.049 0.000 1.133 134 A CA -1.390 50.624 52.037 -0.039 0.000 0.836 134 A CB 0.349 19.325 19.000 -0.040 0.000 1.190 134 A HN 0.316 nan 8.150 nan 0.000 0.492 135 P HA 0.314 nan 4.420 nan 0.000 0.266 135 P C 0.909 178.185 177.300 -0.041 0.000 1.195 135 P CA 1.753 64.836 63.100 -0.028 0.000 0.768 135 P CB 0.602 32.298 31.700 -0.006 0.000 0.838 136 G N 1.035 109.803 108.800 -0.053 0.000 2.162 136 G HA2 -0.307 3.649 3.960 -0.006 0.000 0.260 136 G HA3 -0.307 3.649 3.960 -0.006 0.000 0.260 136 G C 0.257 175.103 174.900 -0.089 0.000 0.976 136 G CA -0.141 44.922 45.100 -0.061 0.000 0.655 136 G HN 0.637 nan 8.290 nan 0.000 0.533 137 Q N -0.089 119.641 119.800 -0.117 0.000 2.311 137 Q HA 0.580 4.916 4.340 -0.006 0.000 0.272 137 Q C 1.682 177.556 176.000 -0.210 0.000 1.012 137 Q CA 0.466 56.168 55.803 -0.169 0.000 0.891 137 Q CB 0.763 29.361 28.738 -0.234 0.000 1.201 137 Q HN 0.639 nan 8.270 nan 0.000 0.391 138 A N 4.896 127.571 122.820 -0.242 0.000 2.014 138 A HA -0.049 4.267 4.320 -0.006 0.000 0.218 138 A C 0.060 177.224 177.584 -0.700 0.000 1.163 138 A CA 0.956 52.745 52.037 -0.414 0.000 0.652 138 A CB 0.125 18.884 19.000 -0.402 0.000 0.808 138 A HN 0.746 nan 8.150 nan 0.000 0.449 139 H N -1.065 117.875 119.070 -0.216 0.000 2.771 139 H HA 0.395 4.947 4.556 -0.006 0.000 0.361 139 H C -0.897 174.185 175.328 -0.410 0.000 1.108 139 H CA -0.572 55.322 56.048 -0.258 0.000 1.201 139 H CB 1.624 31.235 29.762 -0.251 0.000 1.681 139 H HN 0.171 nan 8.280 nan 0.000 0.534 140 S N 1.399 116.991 115.700 -0.181 0.000 2.584 140 S HA 0.137 4.603 4.470 -0.006 0.000 0.273 140 S C -0.012 174.495 174.600 -0.155 0.000 1.311 140 S CA -0.414 57.651 58.200 -0.225 0.000 1.034 140 S CB 0.262 63.413 63.200 -0.082 0.000 0.939 140 S HN 0.443 nan 8.310 nan 0.000 0.513 141 Y N 2.806 123.107 120.300 0.001 0.000 2.532 141 Y HA 0.298 4.844 4.550 -0.006 0.000 0.283 141 Y C 1.785 177.701 175.900 0.025 0.000 1.181 141 Y CA -0.474 57.648 58.100 0.037 0.000 1.256 141 Y CB -0.492 37.952 38.460 -0.026 0.000 1.112 141 Y HN 0.724 nan 8.280 nan 0.000 0.521 142 K N -0.027 120.408 120.400 0.059 0.000 2.074 142 K HA -0.211 4.106 4.320 -0.006 0.000 0.209 142 K C 0.253 176.701 176.600 -0.253 0.000 1.048 142 K CA 1.851 58.026 56.287 -0.188 0.000 0.926 142 K CB -0.152 32.074 32.500 -0.458 0.000 0.713 142 K HN 0.313 nan 8.250 nan 0.000 0.444 143 Y N -0.208 120.200 120.300 0.180 0.000 2.571 143 Y HA 0.350 4.896 4.550 -0.006 0.000 0.275 143 Y C 0.567 176.448 175.900 -0.032 0.000 1.179 143 Y CA 0.132 58.248 58.100 0.027 0.000 1.242 143 Y CB 1.099 39.499 38.460 -0.100 0.000 1.126 143 Y HN 0.296 nan 8.280 nan 0.000 0.524 144 G N -0.689 108.267 108.800 0.261 0.000 2.353 144 G HA2 0.229 4.185 3.960 -0.006 0.000 0.424 144 G HA3 0.229 4.185 3.960 -0.006 0.000 0.424 144 G C -0.049 175.060 174.900 0.348 0.000 1.320 144 G CA -0.228 45.001 45.100 0.215 0.000 0.995 144 G HN 0.277 nan 8.290 nan 0.000 0.580 145 S N -1.287 114.503 115.700 0.151 0.000 4.163 145 S HA 0.340 4.806 4.470 -0.006 0.000 0.164 145 S C 1.988 176.620 174.600 0.052 0.000 0.896 145 S CA 0.570 58.775 58.200 0.008 0.000 1.125 145 S CB -0.242 62.628 63.200 -0.550 0.000 1.698 145 S HN 0.898 nan 8.310 nan 0.000 0.817 146 L N 2.810 124.025 121.223 -0.014 0.000 2.353 146 L HA 0.081 4.417 4.340 -0.006 0.000 0.220 146 L C 2.052 178.978 176.870 0.093 0.000 1.133 146 L CA 1.442 56.288 54.840 0.009 0.000 0.798 146 L CB -0.485 41.542 42.059 -0.052 0.000 0.922 146 L HN 0.715 nan 8.230 nan 0.000 0.445 147 S N -3.392 112.405 115.700 0.162 0.000 2.650 147 S HA 0.058 4.524 4.470 -0.006 0.000 0.240 147 S C 0.654 175.347 174.600 0.155 0.000 1.007 147 S CA -0.614 57.693 58.200 0.178 0.000 0.984 147 S CB -0.258 63.072 63.200 0.217 0.000 0.910 147 S HN 0.291 nan 8.310 nan 0.000 0.509 148 H N 2.899 122.018 119.070 0.083 0.000 2.948 148 H HA 0.053 4.605 4.556 -0.006 0.000 0.351 148 H C 1.673 177.035 175.328 0.056 0.000 1.079 148 H CA 1.712 57.815 56.048 0.090 0.000 1.407 148 H CB 1.480 31.308 29.762 0.110 0.000 1.373 148 H HN 0.464 nan 8.280 nan 0.000 0.605 149 T N 1.043 115.645 114.554 0.079 0.000 2.915 149 T HA -0.175 4.172 4.350 -0.006 0.000 0.269 149 T C 0.951 175.761 174.700 0.185 0.000 1.071 149 T CA 0.739 62.900 62.100 0.101 0.000 1.132 149 T CB -0.089 68.778 68.868 -0.002 0.000 0.878 149 T HN 0.437 nan 8.240 nan 0.000 0.479 150 N N 1.227 120.168 118.700 0.402 0.000 2.401 150 N HA 0.521 5.257 4.740 -0.006 0.000 0.255 150 N C 1.164 176.664 175.510 -0.018 0.000 1.110 150 N CA 0.361 53.479 53.050 0.115 0.000 0.949 150 N CB 0.933 39.410 38.487 -0.016 0.000 1.110 150 N HN 0.253 nan 8.380 nan 0.000 0.490 151 A N 4.109 126.911 122.820 -0.030 0.000 1.927 151 A HA -0.223 4.093 4.320 -0.006 0.000 0.220 151 A C 2.122 179.639 177.584 -0.112 0.000 1.185 151 A CA 2.150 54.158 52.037 -0.050 0.000 0.639 151 A CB -1.208 17.769 19.000 -0.037 0.000 0.820 151 A HN 0.771 nan 8.150 nan 0.000 0.451 152 A N -1.396 121.302 122.820 -0.203 0.000 1.972 152 A HA -0.066 4.250 4.320 -0.006 0.000 0.219 152 A C 2.268 179.602 177.584 -0.417 0.000 1.169 152 A CA 2.243 54.098 52.037 -0.304 0.000 0.635 152 A CB -1.119 17.634 19.000 -0.413 0.000 0.810 152 A HN 0.466 nan 8.150 nan 0.000 0.446 153 T N -0.392 113.860 114.554 -0.503 0.000 2.857 153 T HA -0.090 4.256 4.350 -0.006 0.000 0.266 153 T C 2.036 176.704 174.700 -0.053 0.000 1.048 153 T CA 1.304 63.195 62.100 -0.349 0.000 1.139 153 T CB -0.191 68.335 68.868 -0.572 0.000 0.874 153 T HN 0.520 nan 8.240 nan 0.000 0.455 154 R N 1.152 121.628 120.500 -0.041 0.000 2.075 154 R HA 0.088 4.424 4.340 -0.006 0.000 0.232 154 R C 2.869 179.169 176.300 0.001 0.000 1.126 154 R CA 1.211 57.319 56.100 0.013 0.000 0.963 154 R CB -0.529 29.777 30.300 0.011 0.000 0.858 154 R HN 0.352 nan 8.270 nan 0.000 0.435 155 A N 1.365 124.170 122.820 -0.025 0.000 1.908 155 A HA -0.265 4.051 4.320 -0.006 0.000 0.218 155 A C 2.149 179.746 177.584 0.022 0.000 1.181 155 A CA 1.544 53.572 52.037 -0.014 0.000 0.627 155 A CB -0.556 18.428 19.000 -0.026 0.000 0.818 155 A HN 0.401 nan 8.150 nan 0.000 0.445 156 Q N -0.618 119.211 119.800 0.048 0.000 2.084 156 Q HA -0.114 4.222 4.340 -0.006 0.000 0.202 156 Q C 2.165 178.261 176.000 0.161 0.000 0.978 156 Q CA 1.543 57.411 55.803 0.108 0.000 0.844 156 Q CB -0.330 28.489 28.738 0.136 0.000 0.898 156 Q HN 0.600 nan 8.270 nan 0.000 0.426 157 A N -0.030 122.891 122.820 0.169 0.000 1.930 157 A HA -0.103 4.213 4.320 -0.006 0.000 0.217 157 A C 2.198 179.819 177.584 0.060 0.000 1.175 157 A CA 1.333 53.430 52.037 0.101 0.000 0.627 157 A CB -0.634 18.341 19.000 -0.042 0.000 0.815 157 A HN 0.301 nan 8.150 nan 0.000 0.443 158 V N 0.118 120.044 119.914 0.021 0.000 2.295 158 V HA -0.241 3.875 4.120 -0.006 0.000 0.246 158 V C 2.635 178.725 176.094 -0.008 0.000 1.049 158 V CA 2.448 64.739 62.300 -0.015 0.000 1.024 158 V CB -0.638 31.166 31.823 -0.032 0.000 0.648 158 V HN 0.723 nan 8.190 nan 0.000 0.447 159 E N -0.202 120.008 120.200 0.018 0.000 2.153 159 E HA -0.259 4.087 4.350 -0.006 0.000 0.194 159 E C 2.187 178.797 176.600 0.016 0.000 0.988 159 E CA 1.648 58.052 56.400 0.007 0.000 0.811 159 E CB -0.484 29.230 29.700 0.023 0.000 0.746 159 E HN 0.760 nan 8.360 nan 0.000 0.466 160 H N 0.047 119.106 119.070 -0.018 0.000 2.353 160 H HA -0.056 4.496 4.556 -0.007 0.000 0.300 160 H C 1.622 176.919 175.328 -0.051 0.000 1.090 160 H CA 1.594 57.627 56.048 -0.025 0.000 1.327 160 H CB 0.058 29.815 29.762 -0.009 0.000 1.383 160 H HN 0.199 nan 8.280 nan 0.000 0.508 161 N N 0.722 119.320 118.700 -0.171 0.000 2.166 161 N HA -0.112 4.625 4.740 -0.006 0.000 0.186 161 N C 2.334 177.724 175.510 -0.200 0.000 1.019 161 N CA 0.870 53.791 53.050 -0.214 0.000 0.856 161 N CB -0.021 38.414 38.487 -0.088 0.000 0.993 161 N HN 0.385 nan 8.380 nan 0.000 0.426 162 L N 1.220 122.350 121.223 -0.154 0.000 2.083 162 L HA -0.132 4.204 4.340 -0.006 0.000 0.209 162 L C 2.479 179.244 176.870 -0.175 0.000 1.083 162 L CA 1.024 55.769 54.840 -0.159 0.000 0.752 162 L CB -0.363 41.623 42.059 -0.122 0.000 0.899 162 L HN 0.233 nan 8.230 nan 0.000 0.433 163 E N -0.204 119.893 120.200 -0.173 0.000 2.106 163 E HA -0.226 4.120 4.350 -0.006 0.000 0.192 163 E C 2.330 178.825 176.600 -0.176 0.000 0.984 163 E CA 1.485 57.792 56.400 -0.156 0.000 0.806 163 E CB 0.020 29.643 29.700 -0.129 0.000 0.750 163 E HN 0.535 nan 8.360 nan 0.000 0.458 164 C N 0.454 119.606 119.300 -0.246 0.000 2.425 164 C HA -0.089 4.368 4.460 -0.006 0.000 0.277 164 C C 2.532 177.479 174.990 -0.072 0.000 1.280 164 C CA 0.391 59.301 59.018 -0.180 0.000 1.744 164 C CB -0.828 26.773 27.740 -0.230 0.000 1.989 164 C HN 0.499 nan 8.230 nan 0.000 0.491 165 I N 0.612 121.100 120.570 -0.138 0.000 2.252 165 I HA -0.152 4.014 4.170 -0.006 0.000 0.245 165 I C 2.577 178.530 176.117 -0.273 0.000 1.102 165 I CA 1.263 62.399 61.300 -0.273 0.000 1.385 165 I CB -0.546 37.159 38.000 -0.491 0.000 1.064 165 I HN 0.329 nan 8.210 nan 0.000 0.414 166 E N 0.920 120.997 120.200 -0.205 0.000 2.077 166 E HA -0.175 4.171 4.350 -0.006 0.000 0.193 166 E C 2.282 178.834 176.600 -0.080 0.000 0.989 166 E CA 1.300 57.608 56.400 -0.153 0.000 0.800 166 E CB -0.219 29.406 29.700 -0.125 0.000 0.746 166 E HN 0.534 nan 8.360 nan 0.000 0.452 167 I N 0.587 121.121 120.570 -0.060 0.000 2.226 167 I HA -0.180 3.986 4.170 -0.006 0.000 0.245 167 I C 2.481 178.600 176.117 0.002 0.000 1.100 167 I CA 1.271 62.547 61.300 -0.040 0.000 1.374 167 I CB -0.581 37.388 38.000 -0.052 0.000 1.057 167 I HN 0.114 nan 8.210 nan 0.000 0.413 168 G N 0.913 109.778 108.800 0.108 0.000 2.418 168 G HA2 -0.224 3.732 3.960 -0.006 0.000 0.217 168 G HA3 -0.224 3.732 3.960 -0.006 0.000 0.217 168 G C 1.727 176.829 174.900 0.336 0.000 1.158 168 G CA 0.498 45.758 45.100 0.267 0.000 0.771 168 G HN 0.313 nan 8.290 nan 0.000 0.545 169 K N 0.564 121.145 120.400 0.301 0.000 2.097 169 K HA 0.005 4.322 4.320 -0.006 0.000 0.206 169 K C 2.817 179.484 176.600 0.112 0.000 1.049 169 K CA 1.022 57.443 56.287 0.223 0.000 0.933 169 K CB -0.179 32.310 32.500 -0.020 0.000 0.717 169 K HN 0.292 nan 8.250 nan 0.000 0.442 170 A N 1.518 124.365 122.820 0.046 0.000 2.066 170 A HA -0.044 4.272 4.320 -0.006 0.000 0.218 170 A C 1.924 179.514 177.584 0.010 0.000 1.157 170 A CA 0.851 52.897 52.037 0.015 0.000 0.670 170 A CB -0.486 18.507 19.000 -0.013 0.000 0.804 170 A HN 0.471 nan 8.150 nan 0.000 0.453 171 I N -6.191 114.373 120.570 -0.011 0.000 4.018 171 I HA 0.527 4.694 4.170 -0.006 0.000 0.337 171 I C 1.062 177.241 176.117 0.103 0.000 1.327 171 I CA 0.635 61.904 61.300 -0.050 0.000 1.100 171 I CB 0.487 38.241 38.000 -0.410 0.000 1.025 171 I HN 0.280 nan 8.210 nan 0.000 0.396 172 G N 1.416 110.283 108.800 0.111 0.000 2.184 172 G HA2 -0.253 3.703 3.960 -0.006 0.000 0.206 172 G HA3 -0.253 3.703 3.960 -0.006 0.000 0.206 172 G C 0.308 175.250 174.900 0.070 0.000 0.995 172 G CA 0.181 45.353 45.100 0.120 0.000 0.651 172 G HN 0.520 nan 8.290 nan 0.000 0.511 173 S N -0.146 115.584 115.700 0.050 0.000 2.585 173 S HA 0.602 5.068 4.470 -0.006 0.000 0.273 173 S C 0.932 175.215 174.600 -0.530 0.000 1.339 173 S CA 0.286 58.397 58.200 -0.148 0.000 1.028 173 S CB 0.766 63.896 63.200 -0.118 0.000 0.906 173 S HN 0.192 nan 8.310 nan 0.000 0.528 174 K N 1.407 121.266 120.400 -0.901 0.000 2.564 174 K HA 0.464 4.780 4.320 -0.006 0.000 0.201 174 K C -0.533 175.111 176.600 -1.593 0.000 1.086 174 K CA -0.024 55.402 56.287 -1.435 0.000 1.062 174 K CB 0.753 32.886 32.500 -0.613 0.000 0.849 174 K HN 0.598 nan 8.250 nan 0.000 0.529 175 A N 0.716 122.616 122.820 -1.533 0.000 2.608 175 A HA 0.676 4.992 4.320 -0.006 0.000 0.292 175 A C -2.120 175.202 177.584 -0.437 0.000 1.066 175 A CA -0.731 50.799 52.037 -0.845 0.000 0.676 175 A CB 1.314 19.950 19.000 -0.607 0.000 1.277 175 A HN 0.091 nan 8.150 nan 0.000 0.413 176 L N 0.667 121.793 121.223 -0.162 0.000 2.376 176 L HA 0.769 5.106 4.340 -0.006 0.000 0.275 176 L C -0.576 176.311 176.870 0.028 0.000 0.987 176 L CA 0.261 55.125 54.840 0.040 0.000 0.828 176 L CB 2.067 44.221 42.059 0.159 0.000 1.249 176 L HN 0.641 nan 8.230 nan 0.000 0.409 177 T N 4.587 119.215 114.554 0.124 0.000 2.767 177 T HA 0.596 4.942 4.350 -0.006 0.000 0.284 177 T C -0.640 174.163 174.700 0.171 0.000 0.973 177 T CA -0.290 61.940 62.100 0.217 0.000 0.996 177 T CB 1.194 70.226 68.868 0.273 0.000 0.927 177 T HN 0.374 nan 8.240 nan 0.000 0.456 178 V N 4.545 124.579 119.914 0.200 0.000 2.326 178 V HA 0.453 4.569 4.120 -0.006 0.000 0.281 178 V C -0.898 175.364 176.094 0.280 0.000 1.015 178 V CA -1.008 61.410 62.300 0.196 0.000 0.823 178 V CB 0.861 32.769 31.823 0.142 0.000 1.009 178 V HN 0.909 nan 8.190 nan 0.000 0.436 179 W N 8.286 129.665 121.300 0.132 0.000 2.600 179 W HA 0.826 5.483 4.660 -0.005 0.000 0.325 179 W C -0.826 175.784 176.519 0.152 0.000 1.034 179 W CA -0.910 56.505 57.345 0.117 0.000 1.226 179 W CB 1.371 30.888 29.460 0.094 0.000 1.379 179 W HN 0.603 nan 8.180 nan 0.000 0.466 180 I N 2.826 122.856 120.570 -0.900 0.000 2.934 180 I HA 0.790 4.957 4.170 -0.006 0.000 0.306 180 I C 0.775 176.144 176.117 -1.247 0.000 1.110 180 I CA -1.156 59.638 61.300 -0.844 0.000 1.019 180 I CB 2.117 39.930 38.000 -0.311 0.000 1.227 180 I HN 0.651 nan 8.210 nan 0.000 0.434 181 G N 1.331 109.622 108.800 -0.848 0.000 2.880 181 G HA2 0.021 3.977 3.960 -0.006 0.000 0.209 181 G HA3 0.021 3.977 3.960 -0.006 0.000 0.209 181 G C 0.047 174.763 174.900 -0.307 0.000 1.157 181 G CA -0.098 44.651 45.100 -0.586 0.000 0.779 181 G HN 0.745 nan 8.290 nan 0.000 0.539 182 D N 0.894 121.152 120.400 -0.238 0.000 2.877 182 D HA 0.386 5.023 4.640 -0.006 0.000 0.220 182 D C 0.909 177.150 176.300 -0.098 0.000 1.089 182 D CA 1.835 55.769 54.000 -0.109 0.000 0.811 182 D CB 0.620 41.388 40.800 -0.052 0.000 1.162 182 D HN 0.411 nan 8.370 nan 0.000 0.513 183 G N 0.084 108.865 108.800 -0.033 0.000 2.336 183 G HA2 0.503 4.459 3.960 -0.006 0.000 0.286 183 G HA3 0.503 4.459 3.960 -0.006 0.000 0.286 183 G C -1.337 173.606 174.900 0.071 0.000 1.269 183 G CA -0.213 44.886 45.100 -0.003 0.000 0.873 183 G HN 0.742 nan 8.290 nan 0.000 0.494 184 S N -1.268 114.508 115.700 0.127 0.000 2.599 184 S HA 0.677 5.143 4.470 -0.006 0.000 0.287 184 S C -0.223 174.505 174.600 0.215 0.000 1.105 184 S CA -0.753 57.575 58.200 0.214 0.000 0.899 184 S CB 2.296 65.686 63.200 0.316 0.000 1.100 184 S HN 0.424 nan 8.310 nan 0.000 0.482 185 N N -0.547 118.260 118.700 0.177 0.000 2.220 185 N HA 0.416 5.152 4.740 -0.006 0.000 0.195 185 N C -1.440 173.818 175.510 -0.420 0.000 1.123 185 N CA 0.183 53.191 53.050 -0.069 0.000 0.874 185 N CB 0.082 38.455 38.487 -0.191 0.000 0.995 185 N HN 0.593 nan 8.380 nan 0.000 0.498 186 F N -0.003 120.020 119.950 0.122 0.000 2.578 186 F HA 0.456 4.980 4.527 -0.006 0.000 0.311 186 F C -2.278 173.328 175.800 -0.322 0.000 1.094 186 F CA -2.439 55.499 58.000 -0.103 0.000 0.923 186 F CB 1.961 40.931 39.000 -0.050 0.000 1.230 186 F HN -0.295 nan 8.300 nan 0.000 0.450 187 P HA 0.226 nan 4.420 nan 0.000 0.268 187 P C 0.692 177.893 177.300 -0.165 0.000 1.205 187 P CA 1.185 63.940 63.100 -0.575 0.000 0.771 187 P CB 0.777 32.172 31.700 -0.508 0.000 0.858 188 G N 2.118 110.842 108.800 -0.127 0.000 2.299 188 G HA2 -0.365 3.591 3.960 -0.006 0.000 0.237 188 G HA3 -0.365 3.591 3.960 -0.006 0.000 0.237 188 G C 1.301 176.158 174.900 -0.073 0.000 1.027 188 G CA 0.518 45.551 45.100 -0.112 0.000 0.619 188 G HN 0.568 nan 8.290 nan 0.000 0.513 189 Q N 0.671 120.473 119.800 0.003 0.000 2.112 189 Q HA 0.041 4.377 4.340 -0.006 0.000 0.206 189 Q C 0.960 176.962 176.000 0.002 0.000 0.987 189 Q CA 1.868 57.693 55.803 0.036 0.000 0.858 189 Q CB -0.106 28.733 28.738 0.168 0.000 0.905 189 Q HN 0.568 nan 8.270 nan 0.000 0.420 190 S N 0.591 116.295 115.700 0.006 0.000 2.566 190 S HA 0.295 4.761 4.470 -0.006 0.000 0.298 190 S C -0.848 173.664 174.600 -0.148 0.000 1.083 190 S CA -0.914 57.278 58.200 -0.014 0.000 0.978 190 S CB 1.558 64.817 63.200 0.098 0.000 1.073 190 S HN 0.335 nan 8.310 nan 0.000 0.491 191 N N 1.827 120.471 118.700 -0.093 0.000 2.462 191 N HA 0.151 4.887 4.740 -0.006 0.000 0.242 191 N C 0.352 175.867 175.510 0.008 0.000 1.010 191 N CA -0.366 52.606 53.050 -0.129 0.000 0.939 191 N CB 0.025 38.481 38.487 -0.052 0.000 1.127 191 N HN 0.386 nan 8.380 nan 0.000 0.509 192 F N 2.094 122.073 119.950 0.048 0.000 2.085 192 F HA -0.223 4.301 4.527 -0.006 0.000 0.299 192 F C 2.411 178.251 175.800 0.067 0.000 1.096 192 F CA 1.345 59.364 58.000 0.032 0.000 1.227 192 F CB -1.251 37.751 39.000 0.004 0.000 0.983 192 F HN 0.418 nan 8.300 nan 0.000 0.482 193 T N -0.337 114.377 114.554 0.267 0.000 2.770 193 T HA -0.114 4.232 4.350 -0.006 0.000 0.263 193 T C 2.120 176.925 174.700 0.175 0.000 1.039 193 T CA 1.188 63.419 62.100 0.218 0.000 1.142 193 T CB -0.188 68.770 68.868 0.149 0.000 0.868 193 T HN 0.173 nan 8.240 nan 0.000 0.435 194 R N 0.855 121.424 120.500 0.116 0.000 2.092 194 R HA 0.074 4.410 4.340 -0.006 0.000 0.231 194 R C 2.775 179.139 176.300 0.107 0.000 1.119 194 R CA 1.151 57.300 56.100 0.081 0.000 0.970 194 R CB -0.391 29.934 30.300 0.042 0.000 0.864 194 R HN 0.342 nan 8.270 nan 0.000 0.440 195 A N 0.711 123.616 122.820 0.141 0.000 1.933 195 A HA -0.183 4.133 4.320 -0.006 0.000 0.218 195 A C 1.876 179.605 177.584 0.241 0.000 1.175 195 A CA 1.004 53.136 52.037 0.159 0.000 0.628 195 A CB -0.526 18.566 19.000 0.154 0.000 0.814 195 A HN 0.327 nan 8.150 nan 0.000 0.444 196 F N 1.158 121.147 119.950 0.065 0.000 2.186 196 F HA -0.050 4.474 4.527 -0.006 0.000 0.299 196 F C 2.073 177.938 175.800 0.108 0.000 1.090 196 F CA 1.576 59.608 58.000 0.054 0.000 1.307 196 F CB -0.507 38.495 39.000 0.003 0.000 1.019 196 F HN 0.397 nan 8.300 nan 0.000 0.489 197 E N -0.067 120.139 120.200 0.010 0.000 2.051 197 E HA -0.212 4.134 4.350 -0.006 0.000 0.192 197 E C 2.331 178.901 176.600 -0.049 0.000 0.991 197 E CA 1.212 57.545 56.400 -0.110 0.000 0.799 197 E CB -0.231 29.444 29.700 -0.043 0.000 0.748 197 E HN 0.403 nan 8.360 nan 0.000 0.449 198 R N 0.028 120.550 120.500 0.036 0.000 2.091 198 R HA -0.193 4.143 4.340 -0.006 0.000 0.238 198 R C 2.379 178.714 176.300 0.058 0.000 1.136 198 R CA 1.587 57.713 56.100 0.044 0.000 0.959 198 R CB -0.507 29.838 30.300 0.077 0.000 0.856 198 R HN 0.295 nan 8.270 nan 0.000 0.437 199 Y N 1.666 121.962 120.300 -0.008 0.000 2.145 199 Y HA -0.191 4.355 4.550 -0.006 0.000 0.286 199 Y C 2.006 177.867 175.900 -0.064 0.000 1.145 199 Y CA 1.481 59.585 58.100 0.006 0.000 1.148 199 Y CB -0.312 38.218 38.460 0.116 0.000 0.981 199 Y HN -0.060 nan 8.280 nan 0.000 0.507 200 L N -0.756 120.453 121.223 -0.024 0.000 2.079 200 L HA -0.247 4.089 4.340 -0.006 0.000 0.210 200 L C 2.833 179.586 176.870 -0.196 0.000 1.081 200 L CA 1.659 56.388 54.840 -0.185 0.000 0.752 200 L CB -0.829 41.029 42.059 -0.335 0.000 0.896 200 L HN 0.274 nan 8.230 nan 0.000 0.433 201 S N -0.423 115.188 115.700 -0.149 0.000 2.368 201 S HA -0.149 4.317 4.470 -0.006 0.000 0.224 201 S C 2.120 176.644 174.600 -0.127 0.000 1.029 201 S CA 1.206 59.334 58.200 -0.120 0.000 0.988 201 S CB -0.051 63.100 63.200 -0.081 0.000 0.838 201 S HN 0.439 nan 8.310 nan 0.000 0.462 202 A N 1.652 124.383 122.820 -0.149 0.000 1.898 202 A HA 0.030 4.346 4.320 -0.006 0.000 0.216 202 A C 2.238 179.705 177.584 -0.194 0.000 1.181 202 A CA 1.465 53.411 52.037 -0.152 0.000 0.620 202 A CB -0.544 18.367 19.000 -0.148 0.000 0.819 202 A HN 0.538 nan 8.150 nan 0.000 0.442 203 M N -0.442 118.971 119.600 -0.312 0.000 2.296 203 M HA -0.061 4.415 4.480 -0.006 0.000 0.265 203 M C 2.423 178.654 176.300 -0.115 0.000 1.064 203 M CA 1.332 56.469 55.300 -0.272 0.000 1.109 203 M CB -1.308 31.038 32.600 -0.424 0.000 1.396 203 M HN 0.505 nan 8.290 nan 0.000 0.430 204 A N -0.010 122.734 122.820 -0.126 0.000 1.930 204 A HA -0.155 4.161 4.320 -0.006 0.000 0.217 204 A C 2.088 179.664 177.584 -0.013 0.000 1.175 204 A CA 1.468 53.456 52.037 -0.080 0.000 0.627 204 A CB -0.555 18.375 19.000 -0.116 0.000 0.815 204 A HN 0.526 nan 8.150 nan 0.000 0.443 205 E N -0.347 119.827 120.200 -0.044 0.000 2.072 205 E HA -0.132 4.214 4.350 -0.006 0.000 0.191 205 E C 1.877 178.462 176.600 -0.025 0.000 0.985 205 E CA 1.146 57.526 56.400 -0.034 0.000 0.801 205 E CB -0.255 29.414 29.700 -0.051 0.000 0.750 205 E HN 0.695 nan 8.360 nan 0.000 0.452 206 I N 0.313 120.862 120.570 -0.036 0.000 2.286 206 I HA -0.288 3.878 4.170 -0.006 0.000 0.248 206 I C 2.354 178.461 176.117 -0.017 0.000 1.115 206 I CA 1.035 62.308 61.300 -0.045 0.000 1.392 206 I CB -0.268 37.698 38.000 -0.057 0.000 1.065 206 I HN 0.157 nan 8.210 nan 0.000 0.418 207 Y N 2.096 122.340 120.300 -0.093 0.000 2.207 207 Y HA -0.262 4.284 4.550 -0.007 0.000 0.287 207 Y C 2.359 178.212 175.900 -0.078 0.000 1.156 207 Y CA 1.671 59.726 58.100 -0.075 0.000 1.182 207 Y CB -0.142 38.279 38.460 -0.065 0.000 0.979 207 Y HN 0.010 nan 8.280 nan 0.000 0.521 208 K N -0.870 119.589 120.400 0.098 0.000 2.362 208 K HA -0.064 4.252 4.320 -0.006 0.000 0.200 208 K C 1.954 178.497 176.600 -0.095 0.000 1.046 208 K CA 0.892 57.189 56.287 0.017 0.000 0.952 208 K CB -0.346 32.164 32.500 0.017 0.000 0.753 208 K HN 0.429 nan 8.250 nan 0.000 0.466 209 G N 0.671 109.390 108.800 -0.136 0.000 2.985 209 G HA2 0.063 4.020 3.960 -0.006 0.000 0.209 209 G HA3 0.063 4.020 3.960 -0.006 0.000 0.209 209 G C 0.298 175.016 174.900 -0.302 0.000 1.165 209 G CA -0.284 44.697 45.100 -0.197 0.000 0.776 209 G HN 0.035 nan 8.290 nan 0.000 0.541 210 L N 1.515 122.544 121.223 -0.322 0.000 2.367 210 L HA 0.263 4.599 4.340 -0.006 0.000 0.275 210 L C -1.968 174.693 176.870 -0.348 0.000 1.129 210 L CA -1.731 52.879 54.840 -0.383 0.000 0.839 210 L CB 1.158 42.983 42.059 -0.389 0.000 1.133 210 L HN -0.078 nan 8.230 nan 0.000 0.453 211 P HA 0.031 nan 4.420 nan 0.000 0.271 211 P C 0.029 177.272 177.300 -0.095 0.000 1.233 211 P CA -0.367 62.562 63.100 -0.284 0.000 0.789 211 P CB 0.595 32.059 31.700 -0.394 0.000 0.951 212 D N 0.497 120.868 120.400 -0.047 0.000 2.149 212 D HA -0.159 4.477 4.640 -0.006 0.000 0.198 212 D C 0.813 177.134 176.300 0.035 0.000 0.990 212 D CA 1.515 55.508 54.000 -0.013 0.000 0.839 212 D CB -0.410 40.387 40.800 -0.005 0.000 0.948 212 D HN 0.540 nan 8.370 nan 0.000 0.460 213 D N -1.435 119.024 120.400 0.099 0.000 2.395 213 D HA -0.022 4.614 4.640 -0.006 0.000 0.226 213 D C -0.021 176.370 176.300 0.150 0.000 1.146 213 D CA -0.458 53.604 54.000 0.104 0.000 0.830 213 D CB -0.603 40.246 40.800 0.082 0.000 0.958 213 D HN 0.083 nan 8.370 nan 0.000 0.501 214 W N 1.036 122.257 121.300 -0.132 0.000 2.485 214 W HA 0.526 5.183 4.660 -0.006 0.000 0.364 214 W C 0.447 176.831 176.519 -0.225 0.000 1.171 214 W CA -0.711 56.530 57.345 -0.174 0.000 1.304 214 W CB 1.262 30.607 29.460 -0.192 0.000 1.335 214 W HN -0.397 nan 8.180 nan 0.000 0.643 215 K N 1.395 121.708 120.400 -0.145 0.000 2.435 215 K HA 0.604 4.921 4.320 -0.006 0.000 0.251 215 K C -1.833 174.481 176.600 -0.477 0.000 0.954 215 K CA -1.298 54.788 56.287 -0.335 0.000 0.820 215 K CB 2.457 34.653 32.500 -0.506 0.000 1.292 215 K HN 0.218 nan 8.250 nan 0.000 0.436 216 L N 2.853 123.865 121.223 -0.352 0.000 2.319 216 L HA 0.507 4.843 4.340 -0.006 0.000 0.281 216 L C -1.743 175.065 176.870 -0.103 0.000 1.005 216 L CA -0.282 54.434 54.840 -0.206 0.000 0.828 216 L CB 0.576 42.636 42.059 0.001 0.000 1.227 216 L HN 0.376 nan 8.230 nan 0.000 0.415 217 F N 3.052 123.047 119.950 0.076 0.000 2.411 217 F HA 0.566 5.089 4.527 -0.006 0.000 0.352 217 F C 0.554 176.406 175.800 0.087 0.000 1.123 217 F CA -0.893 57.143 58.000 0.059 0.000 1.044 217 F CB 1.541 40.543 39.000 0.004 0.000 1.135 217 F HN 0.528 nan 8.300 nan 0.000 0.461 218 S N 1.591 117.477 115.700 0.311 0.000 2.508 218 S HA 0.540 5.006 4.470 -0.006 0.000 0.284 218 S C -0.591 174.138 174.600 0.216 0.000 1.192 218 S CA -0.869 57.496 58.200 0.275 0.000 1.070 218 S CB 1.975 65.364 63.200 0.315 0.000 1.004 218 S HN 0.693 nan 8.310 nan 0.000 0.493 219 E N 2.523 122.850 120.200 0.212 0.000 2.165 219 E HA 0.219 4.565 4.350 -0.006 0.000 0.266 219 E C -0.327 176.394 176.600 0.202 0.000 0.889 219 E CA -0.795 55.678 56.400 0.122 0.000 0.756 219 E CB 0.638 30.399 29.700 0.102 0.000 1.131 219 E HN 0.922 nan 8.360 nan 0.000 0.411 220 H N 3.187 122.350 119.070 0.156 0.000 2.505 220 H HA 0.528 5.080 4.556 -0.006 0.000 0.355 220 H C -0.874 174.551 175.328 0.161 0.000 1.179 220 H CA -0.749 55.366 56.048 0.111 0.000 1.343 220 H CB 1.421 31.211 29.762 0.047 0.000 1.501 220 H HN 0.396 nan 8.280 nan 0.000 0.569 221 K N 2.700 123.197 120.400 0.161 0.000 2.571 221 K HA 0.101 4.417 4.320 -0.006 0.000 0.252 221 K C 0.644 177.220 176.600 -0.039 0.000 0.956 221 K CA -0.590 55.672 56.287 -0.042 0.000 0.822 221 K CB 2.619 35.017 32.500 -0.170 0.000 1.286 221 K HN 0.708 nan 8.250 nan 0.000 0.439 222 M N 3.317 122.892 119.600 -0.042 0.000 2.117 222 M HA -0.114 4.362 4.480 -0.006 0.000 0.262 222 M C -0.396 175.982 176.300 0.130 0.000 1.065 222 M CA 1.730 57.069 55.300 0.065 0.000 1.114 222 M CB 0.121 32.840 32.600 0.197 0.000 1.361 222 M HN 0.619 nan 8.290 nan 0.000 0.408 223 Y N -2.493 117.769 120.300 -0.063 0.000 2.713 223 Y HA 0.515 5.061 4.550 -0.007 0.000 0.335 223 Y C -1.106 174.744 175.900 -0.085 0.000 1.222 223 Y CA -1.695 56.364 58.100 -0.068 0.000 1.061 223 Y CB 0.338 38.820 38.460 0.036 0.000 1.314 223 Y HN 0.315 nan 8.280 nan 0.000 0.453 224 E N 1.638 121.746 120.200 -0.154 0.000 7.468 224 E HA -0.110 4.236 4.350 -0.006 0.000 0.282 224 E C -2.416 174.095 176.600 -0.147 0.000 0.816 224 E CA 0.449 56.694 56.400 -0.258 0.000 1.479 224 E CB 0.158 29.793 29.700 -0.108 0.000 0.915 224 E HN 0.656 nan 8.360 nan 0.000 0.264 225 P HA -0.001 nan 4.420 nan 0.000 0.233 225 P C 0.211 176.999 177.300 -0.853 0.000 1.167 225 P CA 1.048 63.889 63.100 -0.432 0.000 0.770 225 P CB 0.240 31.845 31.700 -0.160 0.000 0.837 226 A N -0.165 122.317 122.820 -0.564 0.000 2.362 226 A HA 0.399 4.715 4.320 -0.006 0.000 0.276 226 A C -0.015 177.288 177.584 -0.469 0.000 1.153 226 A CA -0.371 51.406 52.037 -0.434 0.000 0.813 226 A CB -0.350 18.543 19.000 -0.179 0.000 1.081 226 A HN -0.038 nan 8.150 nan 0.000 0.507 227 F N 1.143 121.132 119.950 0.064 0.000 2.664 227 F HA 0.185 4.708 4.527 -0.007 0.000 0.303 227 F C 1.004 176.831 175.800 0.046 0.000 1.092 227 F CA 0.143 58.172 58.000 0.048 0.000 1.305 227 F CB -0.138 38.863 39.000 0.002 0.000 1.054 227 F HN 0.810 nan 8.300 nan 0.000 0.565 228 Y N -0.026 120.312 120.300 0.064 0.000 2.769 228 Y HA 0.353 4.899 4.550 -0.006 0.000 0.266 228 Y C 0.584 176.518 175.900 0.057 0.000 1.091 228 Y CA 0.312 58.441 58.100 0.049 0.000 1.272 228 Y CB 0.219 38.703 38.460 0.041 0.000 1.469 228 Y HN -0.143 nan 8.280 nan 0.000 0.475 229 S N -0.159 115.405 115.700 -0.226 0.000 2.564 229 S HA 0.735 5.201 4.470 -0.006 0.000 0.274 229 S C -1.070 173.453 174.600 -0.128 0.000 1.124 229 S CA -0.433 57.584 58.200 -0.304 0.000 0.869 229 S CB 2.110 65.176 63.200 -0.224 0.000 1.105 229 S HN 0.107 nan 8.310 nan 0.000 0.472 230 T N 2.311 116.756 114.554 -0.181 0.000 2.861 230 T HA 0.426 4.772 4.350 -0.006 0.000 0.287 230 T C 1.230 175.807 174.700 -0.205 0.000 1.003 230 T CA -0.623 61.385 62.100 -0.154 0.000 0.977 230 T CB 1.632 70.420 68.868 -0.134 0.000 0.996 230 T HN 0.521 nan 8.240 nan 0.000 0.448 231 V N 2.784 122.586 119.914 -0.188 0.000 2.233 231 V HA -0.079 4.037 4.120 -0.006 0.000 0.247 231 V C 1.279 177.128 176.094 -0.408 0.000 1.050 231 V CA 1.467 63.615 62.300 -0.253 0.000 1.010 231 V CB -0.210 31.497 31.823 -0.193 0.000 0.637 231 V HN 0.719 nan 8.190 nan 0.000 0.444 232 V N 3.139 122.835 119.914 -0.364 0.000 2.174 232 V HA 0.123 4.239 4.120 -0.006 0.000 0.259 232 V C 1.311 177.316 176.094 -0.149 0.000 1.261 232 V CA -0.001 62.114 62.300 -0.309 0.000 1.137 232 V CB 0.504 32.185 31.823 -0.236 0.000 1.290 232 V HN 0.629 nan 8.190 nan 0.000 0.486 233 Q N 2.138 121.816 119.800 -0.203 0.000 2.212 233 Q HA -0.017 4.319 4.340 -0.006 0.000 0.199 233 Q C 0.196 176.169 176.000 -0.045 0.000 0.950 233 Q CA 1.544 57.271 55.803 -0.127 0.000 0.863 233 Q CB 0.446 29.061 28.738 -0.205 0.000 0.944 233 Q HN 0.772 nan 8.270 nan 0.000 0.465 234 D N -1.987 118.340 120.400 -0.121 0.000 2.664 234 D HA 0.025 4.661 4.640 -0.006 0.000 0.292 234 D C 0.848 176.881 176.300 -0.444 0.000 1.214 234 D CA -0.503 53.380 54.000 -0.194 0.000 0.932 234 D CB -0.886 39.837 40.800 -0.127 0.000 1.420 234 D HN 0.151 nan 8.370 nan 0.000 0.471 235 W N 0.640 121.463 121.300 -0.795 0.000 2.421 235 W HA 0.091 4.747 4.660 -0.006 0.000 0.270 235 W C 0.997 177.392 176.519 -0.208 0.000 1.233 235 W CA 1.140 58.139 57.345 -0.578 0.000 1.226 235 W CB -1.269 27.962 29.460 -0.381 0.000 1.121 235 W HN 0.446 nan 8.180 nan 0.000 0.579 236 G N 1.511 109.717 108.800 -0.989 0.000 2.404 236 G HA2 -0.245 3.711 3.960 -0.006 0.000 0.215 236 G HA3 -0.245 3.711 3.960 -0.006 0.000 0.215 236 G C 1.502 176.146 174.900 -0.428 0.000 1.174 236 G CA 1.979 46.518 45.100 -0.936 0.000 0.780 236 G HN 0.293 nan 8.290 nan 0.000 0.537 237 T N 0.948 115.276 114.554 -0.377 0.000 2.821 237 T HA -0.113 4.233 4.350 -0.006 0.000 0.267 237 T C 2.339 176.957 174.700 -0.137 0.000 1.046 237 T CA 1.177 63.072 62.100 -0.343 0.000 1.139 237 T CB -0.248 68.300 68.868 -0.533 0.000 0.871 237 T HN 0.212 nan 8.240 nan 0.000 0.454 238 N N 0.575 119.232 118.700 -0.072 0.000 2.120 238 N HA -0.110 4.626 4.740 -0.006 0.000 0.188 238 N C 1.567 177.157 175.510 0.133 0.000 1.024 238 N CA 1.134 54.244 53.050 0.100 0.000 0.852 238 N CB -0.457 38.165 38.487 0.224 0.000 1.003 238 N HN 0.480 nan 8.380 nan 0.000 0.424 239 Y N 1.143 121.443 120.300 0.001 0.000 2.181 239 Y HA -0.051 4.495 4.550 -0.006 0.000 0.288 239 Y C 2.105 178.018 175.900 0.022 0.000 1.146 239 Y CA 1.334 59.446 58.100 0.021 0.000 1.164 239 Y CB -0.392 38.016 38.460 -0.086 0.000 0.982 239 Y HN 0.050 nan 8.280 nan 0.000 0.515 240 L N -0.498 120.691 121.223 -0.057 0.000 2.083 240 L HA -0.236 4.100 4.340 -0.006 0.000 0.209 240 L C 2.358 179.226 176.870 -0.004 0.000 1.083 240 L CA 1.357 56.172 54.840 -0.042 0.000 0.752 240 L CB -0.537 41.611 42.059 0.149 0.000 0.899 240 L HN 0.284 nan 8.230 nan 0.000 0.433 241 I N -0.186 120.457 120.570 0.122 0.000 2.133 241 I HA -0.269 3.897 4.170 -0.006 0.000 0.238 241 I C 2.844 178.975 176.117 0.023 0.000 1.074 241 I CA 1.237 62.634 61.300 0.163 0.000 1.342 241 I CB -0.509 37.683 38.000 0.321 0.000 1.053 241 I HN 0.175 nan 8.210 nan 0.000 0.404 242 A N 0.107 122.927 122.820 -0.000 0.000 1.883 242 A HA -0.310 4.006 4.320 -0.006 0.000 0.217 242 A C 2.240 179.747 177.584 -0.127 0.000 1.186 242 A CA 2.122 54.150 52.037 -0.015 0.000 0.624 242 A CB -0.720 18.305 19.000 0.040 0.000 0.822 242 A HN 0.428 nan 8.150 nan 0.000 0.444 243 Q N -0.509 119.096 119.800 -0.325 0.000 2.124 243 Q HA -0.103 4.233 4.340 -0.006 0.000 0.202 243 Q C 2.034 177.920 176.000 -0.190 0.000 0.977 243 Q CA 2.444 58.053 55.803 -0.322 0.000 0.850 243 Q CB -0.809 27.577 28.738 -0.585 0.000 0.901 243 Q HN 0.597 nan 8.270 nan 0.000 0.429 244 T N 0.505 114.953 114.554 -0.177 0.000 2.737 244 T HA -0.037 4.309 4.350 -0.006 0.000 0.265 244 T C 1.692 176.265 174.700 -0.213 0.000 1.038 244 T CA 1.217 63.222 62.100 -0.159 0.000 1.144 244 T CB -0.198 68.584 68.868 -0.143 0.000 0.866 244 T HN 0.210 nan 8.240 nan 0.000 0.434 245 L N 0.164 121.245 121.223 -0.236 0.000 2.017 245 L HA 0.189 4.525 4.340 -0.006 0.000 0.208 245 L C 1.532 177.966 176.870 -0.728 0.000 1.073 245 L CA 0.979 55.548 54.840 -0.452 0.000 0.745 245 L CB -0.660 41.225 42.059 -0.290 0.000 0.894 245 L HN 0.526 nan 8.230 nan 0.000 0.432 246 G N -2.632 105.962 108.800 -0.344 0.000 2.369 246 G HA2 -0.015 3.941 3.960 -0.006 0.000 0.295 246 G HA3 -0.015 3.941 3.960 -0.006 0.000 0.295 246 G C -2.607 172.362 174.900 0.114 0.000 1.298 246 G CA -0.511 44.490 45.100 -0.165 0.000 0.940 246 G HN -0.243 nan 8.290 nan 0.000 0.536 247 P HA -0.028 nan 4.420 nan 0.000 0.217 247 P C 1.536 178.962 177.300 0.209 0.000 1.148 247 P CA 1.510 64.716 63.100 0.177 0.000 0.828 247 P CB 0.066 31.854 31.700 0.147 0.000 0.783 248 K N -1.098 119.476 120.400 0.289 0.000 2.432 248 K HA 0.187 4.503 4.320 -0.006 0.000 0.196 248 K C 0.814 177.527 176.600 0.188 0.000 1.038 248 K CA 0.079 56.455 56.287 0.149 0.000 0.986 248 K CB 0.031 32.457 32.500 -0.123 0.000 0.782 248 K HN 0.071 nan 8.250 nan 0.000 0.485 249 A N 1.798 124.823 122.820 0.341 0.000 2.274 249 A HA 0.311 4.627 4.320 -0.006 0.000 0.309 249 A C -0.469 177.258 177.584 0.239 0.000 1.226 249 A CA -0.425 51.776 52.037 0.272 0.000 0.853 249 A CB 0.551 19.713 19.000 0.270 0.000 1.146 249 A HN 0.104 nan 8.150 nan 0.000 0.518 250 Q N 0.326 120.314 119.800 0.314 0.000 2.683 250 Q HA 0.525 4.861 4.340 -0.006 0.000 0.302 250 Q C -1.355 174.830 176.000 0.309 0.000 1.042 250 Q CA -0.826 55.171 55.803 0.324 0.000 0.773 250 Q CB 2.192 31.157 28.738 0.379 0.000 1.508 250 Q HN 0.765 nan 8.270 nan 0.000 0.459 251 C N 1.205 120.618 119.300 0.188 0.000 2.355 251 C HA 0.595 5.052 4.460 -0.006 0.000 0.332 251 C C -0.246 174.691 174.990 -0.087 0.000 1.255 251 C CA -0.706 58.390 59.018 0.131 0.000 1.792 251 C CB -0.169 27.698 27.740 0.211 0.000 2.300 251 C HN 0.563 nan 8.230 nan 0.000 0.515 252 L N 2.885 124.033 121.223 -0.125 0.000 2.282 252 L HA 0.539 4.876 4.340 -0.006 0.000 0.288 252 L C -0.547 176.113 176.870 -0.349 0.000 1.033 252 L CA -0.293 54.325 54.840 -0.370 0.000 0.807 252 L CB 1.361 43.179 42.059 -0.401 0.000 1.209 252 L HN 0.455 nan 8.230 nan 0.000 0.423 253 V N 2.705 122.358 119.914 -0.435 0.000 2.328 253 V HA 0.210 4.326 4.120 -0.006 0.000 0.278 253 V C -0.236 175.702 176.094 -0.259 0.000 1.021 253 V CA -0.566 61.572 62.300 -0.270 0.000 0.838 253 V CB 1.430 33.137 31.823 -0.192 0.000 0.999 253 V HN 0.606 nan 8.190 nan 0.000 0.447 254 D N 4.497 124.678 120.400 -0.365 0.000 2.329 254 D HA 0.294 4.931 4.640 -0.006 0.000 0.232 254 D C 1.174 177.369 176.300 -0.176 0.000 1.088 254 D CA -0.359 53.393 54.000 -0.413 0.000 0.835 254 D CB 1.702 41.869 40.800 -1.054 0.000 1.078 254 D HN 0.380 nan 8.370 nan 0.000 0.495 255 L N 2.970 124.183 121.223 -0.016 0.000 2.064 255 L HA -0.177 4.159 4.340 -0.006 0.000 0.216 255 L C 2.116 179.108 176.870 0.203 0.000 1.077 255 L CA 1.711 56.622 54.840 0.119 0.000 0.766 255 L CB -0.391 41.713 42.059 0.075 0.000 0.890 255 L HN 0.479 nan 8.230 nan 0.000 0.435 256 G N -2.440 106.415 108.800 0.092 0.000 3.181 256 G HA2 -0.050 3.906 3.960 -0.006 0.000 0.219 256 G HA3 -0.050 3.906 3.960 -0.006 0.000 0.219 256 G C 0.798 175.838 174.900 0.233 0.000 1.182 256 G CA -0.229 44.969 45.100 0.164 0.000 0.791 256 G HN 0.549 nan 8.290 nan 0.000 0.537 257 H N -0.190 118.817 119.070 -0.105 0.000 2.507 257 H HA 0.190 4.742 4.556 -0.007 0.000 0.294 257 H C -0.059 175.042 175.328 -0.378 0.000 1.064 257 H CA -0.477 55.392 56.048 -0.299 0.000 1.138 257 H CB 0.392 29.901 29.762 -0.421 0.000 1.515 257 H HN 0.363 nan 8.280 nan 0.000 0.547 258 H N -0.036 119.153 119.070 0.199 0.000 2.670 258 H HA 0.433 4.985 4.556 -0.007 0.000 0.361 258 H C 0.068 175.499 175.328 0.172 0.000 1.169 258 H CA -0.881 55.281 56.048 0.190 0.000 1.198 258 H CB 1.652 31.510 29.762 0.161 0.000 1.700 258 H HN 0.225 nan 8.280 nan 0.000 0.542 259 A N 2.515 125.499 122.820 0.273 0.000 2.507 259 A HA 0.173 4.489 4.320 -0.006 0.000 0.235 259 A C -2.129 175.560 177.584 0.176 0.000 1.070 259 A CA -0.897 51.264 52.037 0.206 0.000 0.768 259 A CB -0.704 18.384 19.000 0.147 0.000 1.011 259 A HN 0.414 nan 8.150 nan 0.000 0.502 260 P HA 0.040 nan 4.420 nan 0.000 0.264 260 P C 0.094 177.443 177.300 0.083 0.000 1.183 260 P CA 0.624 63.790 63.100 0.110 0.000 0.763 260 P CB 0.213 31.970 31.700 0.095 0.000 0.807 261 N N -1.349 117.390 118.700 0.064 0.000 2.900 261 N HA -0.144 4.592 4.740 -0.006 0.000 0.240 261 N C -0.370 175.160 175.510 0.034 0.000 0.953 261 N CA 1.243 54.318 53.050 0.042 0.000 0.950 261 N CB -2.337 36.172 38.487 0.037 0.000 1.102 261 N HN 0.396 nan 8.380 nan 0.000 0.593 262 T N 1.722 116.308 114.554 0.053 0.000 2.946 262 T HA -0.059 4.287 4.350 -0.006 0.000 0.312 262 T C 0.805 175.486 174.700 -0.032 0.000 1.066 262 T CA 0.011 62.131 62.100 0.033 0.000 1.138 262 T CB 0.527 69.442 68.868 0.078 0.000 1.014 262 T HN 0.162 nan 8.240 nan 0.000 0.544 263 N N 2.825 121.491 118.700 -0.057 0.000 2.521 263 N HA 0.124 4.860 4.740 -0.006 0.000 0.236 263 N C 0.983 176.387 175.510 -0.178 0.000 1.067 263 N CA -0.200 52.792 53.050 -0.097 0.000 0.939 263 N CB 0.034 38.472 38.487 -0.082 0.000 1.201 263 N HN 0.550 nan 8.380 nan 0.000 0.511 264 I N 1.934 122.374 120.570 -0.216 0.000 2.353 264 I HA -0.225 3.941 4.170 -0.006 0.000 0.248 264 I C 2.214 178.178 176.117 -0.255 0.000 1.119 264 I CA 0.735 61.837 61.300 -0.329 0.000 1.417 264 I CB -0.007 37.785 38.000 -0.346 0.000 1.078 264 I HN 0.532 nan 8.210 nan 0.000 0.421 265 E N 1.527 121.611 120.200 -0.193 0.000 2.204 265 E HA -0.301 4.045 4.350 -0.006 0.000 0.195 265 E C 2.104 178.593 176.600 -0.185 0.000 0.990 265 E CA 1.402 57.699 56.400 -0.171 0.000 0.821 265 E CB -0.650 28.947 29.700 -0.173 0.000 0.750 265 E HN 0.581 nan 8.360 nan 0.000 0.477 266 M N 0.804 120.278 119.600 -0.209 0.000 2.200 266 M HA -0.043 4.433 4.480 -0.006 0.000 0.265 266 M C 2.236 178.315 176.300 -0.369 0.000 1.066 266 M CA 1.175 56.338 55.300 -0.228 0.000 1.127 266 M CB -0.041 32.447 32.600 -0.186 0.000 1.379 266 M HN 0.007 nan 8.290 nan 0.000 0.420 267 I N -0.307 119.965 120.570 -0.495 0.000 2.226 267 I HA -0.272 3.894 4.170 -0.006 0.000 0.245 267 I C 2.208 178.003 176.117 -0.537 0.000 1.100 267 I CA 1.015 61.812 61.300 -0.838 0.000 1.374 267 I CB -0.450 37.072 38.000 -0.796 0.000 1.057 267 I HN 0.156 nan 8.210 nan 0.000 0.413 268 V N 1.072 120.820 119.914 -0.278 0.000 2.287 268 V HA -0.328 3.788 4.120 -0.006 0.000 0.248 268 V C 2.739 178.764 176.094 -0.114 0.000 1.053 268 V CA 2.115 64.353 62.300 -0.103 0.000 1.027 268 V CB -1.048 30.822 31.823 0.079 0.000 0.646 268 V HN 0.513 nan 8.190 nan 0.000 0.447 269 A N -0.226 122.505 122.820 -0.149 0.000 1.908 269 A HA -0.210 4.106 4.320 -0.006 0.000 0.218 269 A C 2.363 179.878 177.584 -0.116 0.000 1.181 269 A CA 1.588 53.547 52.037 -0.129 0.000 0.627 269 A CB -0.469 18.456 19.000 -0.126 0.000 0.818 269 A HN 0.417 nan 8.150 nan 0.000 0.445 270 R N -0.479 119.908 120.500 -0.187 0.000 2.081 270 R HA -0.038 4.298 4.340 -0.006 0.000 0.235 270 R C 2.105 178.440 176.300 0.057 0.000 1.131 270 R CA 1.277 57.317 56.100 -0.099 0.000 0.960 270 R CB -0.937 29.127 30.300 -0.394 0.000 0.856 270 R HN 0.586 nan 8.270 nan 0.000 0.436 271 L N 0.308 121.504 121.223 -0.046 0.000 2.093 271 L HA -0.127 4.209 4.340 -0.006 0.000 0.208 271 L C 2.454 179.406 176.870 0.137 0.000 1.085 271 L CA 1.031 55.944 54.840 0.123 0.000 0.755 271 L CB -0.355 41.744 42.059 0.067 0.000 0.904 271 L HN 0.108 nan 8.230 nan 0.000 0.435 272 I N -0.650 119.930 120.570 0.017 0.000 2.252 272 I HA -0.322 3.845 4.170 -0.006 0.000 0.245 272 I C 2.695 178.765 176.117 -0.078 0.000 1.102 272 I CA 1.230 62.475 61.300 -0.091 0.000 1.385 272 I CB -0.298 37.527 38.000 -0.292 0.000 1.064 272 I HN 0.372 nan 8.210 nan 0.000 0.414 273 Q N 0.824 120.598 119.800 -0.043 0.000 2.152 273 Q HA -0.210 4.126 4.340 -0.006 0.000 0.206 273 Q C 1.422 177.279 176.000 -0.238 0.000 0.985 273 Q CA 1.872 57.594 55.803 -0.136 0.000 0.863 273 Q CB 0.005 28.687 28.738 -0.092 0.000 0.904 273 Q HN 0.472 nan 8.270 nan 0.000 0.422 274 F N -0.731 119.234 119.950 0.026 0.000 2.660 274 F HA 0.301 4.824 4.527 -0.007 0.000 0.297 274 F C 1.184 177.082 175.800 0.164 0.000 1.132 274 F CA 0.270 58.333 58.000 0.106 0.000 1.372 274 F CB 0.692 39.766 39.000 0.124 0.000 1.003 274 F HN 0.174 nan 8.300 nan 0.000 0.524 275 G N 0.905 109.822 108.800 0.196 0.000 2.321 275 G HA2 -0.328 3.628 3.960 -0.006 0.000 0.287 275 G HA3 -0.328 3.628 3.960 -0.006 0.000 0.287 275 G C 0.970 176.020 174.900 0.249 0.000 1.018 275 G CA 0.246 45.461 45.100 0.191 0.000 0.855 275 G HN 0.246 nan 8.290 nan 0.000 0.507 276 K N -0.903 119.669 120.400 0.288 0.000 2.537 276 K HA 0.274 4.591 4.320 -0.006 0.000 0.206 276 K C 0.487 177.208 176.600 0.203 0.000 1.041 276 K CA -0.577 55.876 56.287 0.277 0.000 1.090 276 K CB 0.649 33.368 32.500 0.366 0.000 0.833 276 K HN 0.385 nan 8.250 nan 0.000 0.493 277 L N 1.150 122.473 121.223 0.168 0.000 2.334 277 L HA 0.299 4.635 4.340 -0.006 0.000 0.286 277 L C 1.129 177.975 176.870 -0.039 0.000 1.108 277 L CA 0.202 55.066 54.840 0.040 0.000 0.875 277 L CB 0.687 42.813 42.059 0.112 0.000 1.246 277 L HN 0.220 nan 8.230 nan 0.000 0.439 278 G N 2.953 111.640 108.800 -0.188 0.000 2.396 278 G HA2 0.408 4.364 3.960 -0.006 0.000 0.214 278 G HA3 0.408 4.364 3.960 -0.006 0.000 0.214 278 G C 0.545 174.927 174.900 -0.863 0.000 1.166 278 G CA 0.667 45.513 45.100 -0.424 0.000 0.793 278 G HN 0.947 nan 8.290 nan 0.000 0.533 279 G N -1.929 106.348 108.800 -0.872 0.000 2.430 279 G HA2 0.477 4.433 3.960 -0.006 0.000 0.300 279 G HA3 0.477 4.433 3.960 -0.006 0.000 0.300 279 G C -1.961 172.453 174.900 -0.808 0.000 1.330 279 G CA -1.004 43.635 45.100 -0.768 0.000 0.813 279 G HN 0.038 nan 8.290 nan 0.000 0.487 280 F N -0.369 119.390 119.950 -0.319 0.000 2.577 280 F HA 0.595 5.119 4.527 -0.006 0.000 0.318 280 F C 0.124 175.783 175.800 -0.235 0.000 1.065 280 F CA -0.570 57.188 58.000 -0.404 0.000 0.929 280 F CB 2.621 41.168 39.000 -0.755 0.000 1.237 280 F HN 0.362 nan 8.300 nan 0.000 0.468 281 H N 2.274 121.195 119.070 -0.247 0.000 2.762 281 H HA 0.347 4.900 4.556 -0.006 0.000 0.310 281 H C -1.211 173.993 175.328 -0.207 0.000 1.004 281 H CA -0.731 55.227 56.048 -0.151 0.000 1.267 281 H CB 1.078 30.735 29.762 -0.175 0.000 1.437 281 H HN 0.357 nan 8.280 nan 0.000 0.498 282 F N 3.261 123.311 119.950 0.167 0.000 2.385 282 F HA 0.193 4.716 4.527 -0.006 0.000 0.336 282 F C 0.486 176.322 175.800 0.061 0.000 1.100 282 F CA -0.235 57.829 58.000 0.106 0.000 1.116 282 F CB 1.095 40.161 39.000 0.111 0.000 1.166 282 F HN 0.716 nan 8.300 nan 0.000 0.511 283 N N -0.534 118.319 118.700 0.256 0.000 3.717 283 N HA 0.291 5.027 4.740 -0.006 0.000 0.239 283 N C -2.277 173.320 175.510 0.145 0.000 1.388 283 N CA -0.985 52.161 53.050 0.160 0.000 0.828 283 N CB 0.872 39.415 38.487 0.092 0.000 1.468 283 N HN 0.320 nan 8.380 nan 0.000 0.445 284 D N -1.554 118.914 120.400 0.114 0.000 2.531 284 D HA 0.817 5.453 4.640 -0.006 0.000 0.244 284 D C -1.227 175.125 176.300 0.087 0.000 1.090 284 D CA -0.072 53.989 54.000 0.101 0.000 0.989 284 D CB 2.119 42.976 40.800 0.095 0.000 1.433 284 D HN 0.811 nan 8.370 nan 0.000 0.492 285 S N -0.126 115.616 115.700 0.070 0.000 2.611 285 S HA 0.436 4.902 4.470 -0.006 0.000 0.268 285 S C -0.028 174.567 174.600 -0.007 0.000 1.156 285 S CA -0.757 57.479 58.200 0.061 0.000 0.817 285 S CB 2.566 65.820 63.200 0.090 0.000 1.122 285 S HN 0.476 nan 8.310 nan 0.000 0.466 286 K N -1.001 119.348 120.400 -0.086 0.000 2.556 286 K HA 0.341 4.657 4.320 -0.006 0.000 0.201 286 K C 0.250 176.557 176.600 -0.488 0.000 1.423 286 K CA 0.017 56.089 56.287 -0.357 0.000 1.010 286 K CB 0.139 32.268 32.500 -0.620 0.000 1.409 286 K HN 0.661 nan 8.250 nan 0.000 0.538 287 Y N -0.573 119.788 120.300 0.102 0.000 2.569 287 Y HA 0.408 4.954 4.550 -0.007 0.000 0.278 287 Y C 1.454 177.450 175.900 0.159 0.000 1.130 287 Y CA 0.342 58.512 58.100 0.116 0.000 1.280 287 Y CB 0.217 38.742 38.460 0.107 0.000 1.379 287 Y HN 0.113 nan 8.280 nan 0.000 0.508 288 G N -1.027 107.971 108.800 0.331 0.000 3.214 288 G HA2 0.165 4.122 3.960 -0.006 0.000 0.188 288 G HA3 0.165 4.122 3.960 -0.006 0.000 0.188 288 G C -1.265 173.728 174.900 0.155 0.000 1.126 288 G CA -0.300 44.971 45.100 0.284 0.000 0.796 288 G HN -0.044 nan 8.290 nan 0.000 0.631 289 D N 0.707 121.137 120.400 0.050 0.000 2.688 289 D HA 0.202 4.838 4.640 -0.006 0.000 0.228 289 D C 0.577 176.919 176.300 0.071 0.000 1.116 289 D CA -0.322 53.699 54.000 0.035 0.000 1.023 289 D CB -0.069 40.670 40.800 -0.103 0.000 1.100 289 D HN 0.145 nan 8.370 nan 0.000 0.487 290 D N 0.971 121.439 120.400 0.114 0.000 2.263 290 D HA -0.142 4.494 4.640 -0.006 0.000 0.208 290 D C 0.316 176.668 176.300 0.086 0.000 0.971 290 D CA 0.566 54.641 54.000 0.125 0.000 0.867 290 D CB -0.012 40.885 40.800 0.161 0.000 0.929 290 D HN 0.409 nan 8.370 nan 0.000 0.492 291 D N -0.279 120.162 120.400 0.068 0.000 2.772 291 D HA -0.177 4.459 4.640 -0.006 0.000 0.233 291 D C -0.014 176.304 176.300 0.030 0.000 1.143 291 D CA 0.350 54.372 54.000 0.036 0.000 0.700 291 D CB -1.316 39.488 40.800 0.006 0.000 1.076 291 D HN 0.323 nan 8.370 nan 0.000 0.430 292 L N 0.062 121.327 121.223 0.069 0.000 2.468 292 L HA 0.219 4.555 4.340 -0.006 0.000 0.254 292 L C 0.933 177.866 176.870 0.104 0.000 1.171 292 L CA -0.655 54.237 54.840 0.087 0.000 0.809 292 L CB 0.415 42.532 42.059 0.096 0.000 1.155 292 L HN -0.189 nan 8.230 nan 0.000 0.473 293 D N 1.391 121.868 120.400 0.128 0.000 2.487 293 D HA 0.195 4.832 4.640 -0.006 0.000 0.243 293 D C 0.205 176.570 176.300 0.108 0.000 1.154 293 D CA 0.216 54.296 54.000 0.133 0.000 0.876 293 D CB 0.661 41.526 40.800 0.108 0.000 1.161 293 D HN 0.582 nan 8.370 nan 0.000 0.478 294 A N 2.270 125.159 122.820 0.115 0.000 2.584 294 A HA 0.403 4.719 4.320 -0.006 0.000 0.239 294 A C 1.704 179.342 177.584 0.090 0.000 1.043 294 A CA 0.536 52.645 52.037 0.120 0.000 0.756 294 A CB -0.341 18.735 19.000 0.126 0.000 0.963 294 A HN 1.004 nan 8.150 nan 0.000 0.511 295 G N 1.012 109.875 108.800 0.104 0.000 2.212 295 G HA2 -0.089 3.867 3.960 -0.006 0.000 0.266 295 G HA3 -0.089 3.867 3.960 -0.006 0.000 0.266 295 G C 1.189 176.139 174.900 0.083 0.000 0.978 295 G CA 1.221 46.379 45.100 0.097 0.000 0.632 295 G HN 2.086 nan 8.290 nan 0.000 0.537 296 A N -0.465 122.400 122.820 0.074 0.000 2.066 296 A HA 0.415 4.731 4.320 -0.006 0.000 0.218 296 A C 2.192 179.813 177.584 0.061 0.000 1.157 296 A CA 1.906 53.981 52.037 0.063 0.000 0.670 296 A CB -0.165 18.874 19.000 0.065 0.000 0.804 296 A HN 0.534 nan 8.150 nan 0.000 0.453 297 I N -1.555 119.054 120.570 0.064 0.000 3.366 297 I HA 0.144 4.310 4.170 -0.006 0.000 0.267 297 I C 0.319 176.469 176.117 0.055 0.000 1.149 297 I CA 0.722 62.051 61.300 0.049 0.000 1.436 297 I CB -0.798 37.222 38.000 0.032 0.000 1.379 297 I HN 0.221 nan 8.210 nan 0.000 0.460 298 E N 2.403 122.645 120.200 0.071 0.000 3.108 298 E HA 0.191 4.537 4.350 -0.006 0.000 0.228 298 E C -1.802 174.870 176.600 0.121 0.000 1.176 298 E CA -1.406 55.045 56.400 0.085 0.000 0.881 298 E CB 1.728 31.465 29.700 0.062 0.000 1.354 298 E HN 0.130 nan 8.360 nan 0.000 0.400 299 P HA -0.212 nan 4.420 nan 0.000 0.218 299 P C 1.189 178.645 177.300 0.260 0.000 1.149 299 P CA 0.989 64.227 63.100 0.231 0.000 0.817 299 P CB 0.254 32.117 31.700 0.272 0.000 0.785 300 Y N 1.910 122.178 120.300 -0.054 0.000 2.200 300 Y HA -0.114 4.433 4.550 -0.005 0.000 0.290 300 Y C 2.916 178.765 175.900 -0.085 0.000 1.137 300 Y CA 1.275 59.144 58.100 -0.384 0.000 1.163 300 Y CB -0.890 37.279 38.460 -0.484 0.000 0.988 300 Y HN -0.215 nan 8.280 nan 0.000 0.518 301 R N -0.248 120.239 120.500 -0.022 0.000 2.091 301 R HA -0.203 4.133 4.340 -0.006 0.000 0.238 301 R C 2.177 178.450 176.300 -0.046 0.000 1.136 301 R CA 1.799 57.851 56.100 -0.079 0.000 0.959 301 R CB -0.689 29.604 30.300 -0.011 0.000 0.856 301 R HN 0.423 nan 8.270 nan 0.000 0.437 302 L N 0.444 121.705 121.223 0.064 0.000 2.046 302 L HA -0.115 4.221 4.340 -0.006 0.000 0.208 302 L C 2.029 179.010 176.870 0.184 0.000 1.077 302 L CA 1.691 56.616 54.840 0.142 0.000 0.747 302 L CB -0.742 41.436 42.059 0.198 0.000 0.896 302 L HN 0.282 nan 8.230 nan 0.000 0.432 303 F N -0.414 119.542 119.950 0.009 0.000 2.134 303 F HA -0.197 4.327 4.527 -0.004 0.000 0.299 303 F C 1.973 177.710 175.800 -0.105 0.000 1.097 303 F CA 1.702 59.704 58.000 0.004 0.000 1.264 303 F CB -0.322 38.666 39.000 -0.019 0.000 1.001 303 F HN 0.048 nan 8.300 nan 0.000 0.479 304 L N -0.555 120.449 121.223 -0.366 0.000 2.141 304 L HA -0.178 4.158 4.340 -0.006 0.000 0.209 304 L C 2.354 179.015 176.870 -0.348 0.000 1.094 304 L CA 0.685 55.239 54.840 -0.476 0.000 0.763 304 L CB -0.758 41.050 42.059 -0.419 0.000 0.908 304 L HN 0.076 nan 8.230 nan 0.000 0.437 305 V N -0.731 119.027 119.914 -0.259 0.000 2.358 305 V HA -0.253 3.864 4.120 -0.006 0.000 0.246 305 V C 2.220 178.098 176.094 -0.360 0.000 1.047 305 V CA 1.733 63.862 62.300 -0.285 0.000 1.035 305 V CB -0.496 31.134 31.823 -0.322 0.000 0.658 305 V HN 0.214 nan 8.190 nan 0.000 0.452 306 F N 0.955 120.748 119.950 -0.261 0.000 2.216 306 F HA -0.143 4.380 4.527 -0.006 0.000 0.300 306 F C 2.291 177.928 175.800 -0.273 0.000 1.085 306 F CA 1.787 59.650 58.000 -0.228 0.000 1.326 306 F CB -0.651 38.213 39.000 -0.227 0.000 1.027 306 F HN 0.248 nan 8.300 nan 0.000 0.497 307 N N 0.295 118.794 118.700 -0.336 0.000 2.166 307 N HA -0.189 4.547 4.740 -0.006 0.000 0.186 307 N C 1.710 177.113 175.510 -0.178 0.000 1.019 307 N CA 1.459 54.287 53.050 -0.369 0.000 0.856 307 N CB -0.101 38.042 38.487 -0.573 0.000 0.993 307 N HN 0.077 nan 8.380 nan 0.000 0.426 308 E N 0.171 120.275 120.200 -0.160 0.000 2.107 308 E HA -0.057 4.289 4.350 -0.006 0.000 0.191 308 E C 2.082 178.676 176.600 -0.010 0.000 0.982 308 E CA 0.473 56.818 56.400 -0.092 0.000 0.809 308 E CB -0.243 29.401 29.700 -0.093 0.000 0.756 308 E HN 0.485 nan 8.360 nan 0.000 0.459 309 L N 0.193 121.446 121.223 0.050 0.000 2.056 309 L HA -0.130 4.206 4.340 -0.006 0.000 0.207 309 L C 2.473 179.496 176.870 0.255 0.000 1.078 309 L CA 0.742 55.733 54.840 0.251 0.000 0.749 309 L CB -0.462 41.754 42.059 0.261 0.000 0.901 309 L HN -0.019 nan 8.230 nan 0.000 0.433 310 V N -0.140 119.871 119.914 0.162 0.000 2.453 310 V HA -0.272 3.845 4.120 -0.006 0.000 0.247 310 V C 2.145 178.271 176.094 0.054 0.000 1.048 310 V CA 1.958 64.330 62.300 0.120 0.000 1.049 310 V CB -0.448 31.393 31.823 0.030 0.000 0.672 310 V HN 0.457 nan 8.190 nan 0.000 0.457 311 D N 0.517 120.919 120.400 0.003 0.000 2.144 311 D HA -0.148 4.488 4.640 -0.006 0.000 0.199 311 D C 2.117 178.396 176.300 -0.035 0.000 0.984 311 D CA 1.415 55.400 54.000 -0.026 0.000 0.834 311 D CB -0.090 40.678 40.800 -0.053 0.000 0.955 311 D HN 0.366 nan 8.370 nan 0.000 0.465 312 A N 0.355 123.145 122.820 -0.050 0.000 1.908 312 A HA -0.232 4.084 4.320 -0.006 0.000 0.218 312 A C 2.184 179.740 177.584 -0.047 0.000 1.181 312 A CA 1.856 53.809 52.037 -0.140 0.000 0.627 312 A CB -0.755 18.025 19.000 -0.367 0.000 0.818 312 A HN 0.414 nan 8.150 nan 0.000 0.445 313 E N -0.313 119.923 120.200 0.060 0.000 2.047 313 E HA -0.102 4.244 4.350 -0.006 0.000 0.191 313 E C 2.221 178.842 176.600 0.036 0.000 0.987 313 E CA 0.930 57.382 56.400 0.086 0.000 0.799 313 E CB -0.260 29.520 29.700 0.133 0.000 0.752 313 E HN 0.532 nan 8.360 nan 0.000 0.449 314 A N 1.151 123.983 122.820 0.020 0.000 1.917 314 A HA -0.202 4.115 4.320 -0.006 0.000 0.219 314 A C 2.123 179.701 177.584 -0.010 0.000 1.182 314 A CA 1.658 53.697 52.037 0.003 0.000 0.633 314 A CB -0.489 18.507 19.000 -0.006 0.000 0.819 314 A HN 0.166 nan 8.150 nan 0.000 0.448 315 R N -1.598 118.886 120.500 -0.026 0.000 2.307 315 R HA 0.179 4.515 4.340 -0.006 0.000 0.199 315 R C 1.234 177.514 176.300 -0.033 0.000 1.000 315 R CA 0.622 56.699 56.100 -0.038 0.000 1.023 315 R CB -0.162 30.100 30.300 -0.064 0.000 0.908 315 R HN 0.758 nan 8.270 nan 0.000 0.473 316 G N 0.601 109.391 108.800 -0.018 0.000 2.160 316 G HA2 -0.238 3.718 3.960 -0.006 0.000 0.244 316 G HA3 -0.238 3.718 3.960 -0.006 0.000 0.244 316 G C 0.059 174.952 174.900 -0.013 0.000 1.022 316 G CA -0.040 45.057 45.100 -0.005 0.000 0.741 316 G HN 0.134 nan 8.290 nan 0.000 0.508 317 V N 0.153 120.042 119.914 -0.042 0.000 2.617 317 V HA 0.244 4.360 4.120 -0.006 0.000 0.304 317 V C 1.010 177.113 176.094 0.014 0.000 1.040 317 V CA 0.379 62.641 62.300 -0.062 0.000 1.149 317 V CB 0.970 32.673 31.823 -0.200 0.000 0.914 317 V HN 0.365 nan 8.190 nan 0.000 0.487 318 K N 3.010 123.430 120.400 0.032 0.000 2.144 318 K HA 0.562 4.878 4.320 -0.006 0.000 0.270 318 K C 1.020 177.697 176.600 0.129 0.000 1.005 318 K CA 0.530 56.862 56.287 0.075 0.000 0.932 318 K CB 0.924 33.463 32.500 0.065 0.000 1.021 318 K HN 0.967 nan 8.250 nan 0.000 0.462 319 G N 1.918 110.816 108.800 0.163 0.000 2.321 319 G HA2 -0.280 3.676 3.960 -0.006 0.000 0.287 319 G HA3 -0.280 3.676 3.960 -0.006 0.000 0.287 319 G C -0.418 174.638 174.900 0.260 0.000 1.018 319 G CA 0.187 45.453 45.100 0.278 0.000 0.855 319 G HN 0.426 nan 8.290 nan 0.000 0.507 320 F N 1.908 121.753 119.950 -0.175 0.000 2.377 320 F HA 0.593 5.116 4.527 -0.007 0.000 0.360 320 F C 0.339 175.903 175.800 -0.394 0.000 1.147 320 F CA -1.815 56.087 58.000 -0.163 0.000 1.170 320 F CB 0.249 39.194 39.000 -0.091 0.000 1.339 320 F HN 0.218 nan 8.300 nan 0.000 0.552 321 H N 5.426 124.340 119.070 -0.261 0.000 2.380 321 H HA 0.284 4.836 4.556 -0.006 0.000 0.231 321 H C -2.352 172.745 175.328 -0.385 0.000 1.415 321 H CA -1.776 54.091 56.048 -0.302 0.000 1.433 321 H CB -0.155 29.545 29.762 -0.103 0.000 1.544 321 H HN 0.387 nan 8.280 nan 0.000 0.503 322 P HA 0.165 nan 4.420 nan 0.000 0.268 322 P C -0.092 176.883 177.300 -0.541 0.000 1.205 322 P CA -0.274 62.505 63.100 -0.535 0.000 0.771 322 P CB 1.122 32.474 31.700 -0.579 0.000 0.858 323 A N 3.453 126.024 122.820 -0.414 0.000 2.366 323 A HA 0.297 4.614 4.320 -0.006 0.000 0.272 323 A C -0.352 177.083 177.584 -0.248 0.000 1.135 323 A CA -0.294 51.589 52.037 -0.257 0.000 0.804 323 A CB -0.369 18.578 19.000 -0.089 0.000 1.064 323 A HN 0.686 nan 8.150 nan 0.000 0.499 324 H N 1.120 120.265 119.070 0.125 0.000 2.505 324 H HA 0.619 5.172 4.556 -0.006 0.000 0.338 324 H C -0.331 175.159 175.328 0.270 0.000 1.057 324 H CA -0.291 55.940 56.048 0.305 0.000 1.202 324 H CB 1.631 31.607 29.762 0.357 0.000 1.466 324 H HN 0.745 nan 8.280 nan 0.000 0.499 325 M N 3.679 123.563 119.600 0.473 0.000 2.484 325 M HA 0.448 4.924 4.480 -0.006 0.000 0.289 325 M C -1.655 174.825 176.300 0.300 0.000 1.206 325 M CA -0.746 54.733 55.300 0.299 0.000 0.892 325 M CB 2.016 34.739 32.600 0.205 0.000 1.712 325 M HN 0.550 nan 8.290 nan 0.000 0.462 326 I N 3.175 123.835 120.570 0.151 0.000 2.396 326 I HA 0.259 4.425 4.170 -0.006 0.000 0.292 326 I C -0.455 175.608 176.117 -0.090 0.000 0.999 326 I CA -0.306 61.063 61.300 0.115 0.000 1.310 326 I CB 1.201 39.242 38.000 0.068 0.000 1.404 326 I HN 0.621 nan 8.210 nan 0.000 0.496 327 N N 6.036 124.684 118.700 -0.086 0.000 2.648 327 N HA 0.331 5.067 4.740 -0.006 0.000 0.261 327 N C -1.375 174.113 175.510 -0.036 0.000 1.138 327 N CA -0.417 52.547 53.050 -0.143 0.000 0.804 327 N CB 0.869 39.160 38.487 -0.325 0.000 1.237 327 N HN 0.559 nan 8.380 nan 0.000 0.532 328 Q N 0.157 119.913 119.800 -0.072 0.000 2.587 328 Q HA 0.598 4.934 4.340 -0.006 0.000 0.293 328 Q C -1.304 174.504 176.000 -0.318 0.000 1.083 328 Q CA -1.107 54.611 55.803 -0.141 0.000 0.792 328 Q CB 2.155 30.835 28.738 -0.097 0.000 1.484 328 Q HN 0.344 nan 8.270 nan 0.000 0.446 329 S N -0.168 115.302 115.700 -0.385 0.000 2.605 329 S HA 0.430 4.897 4.470 -0.006 0.000 0.308 329 S C -1.792 172.541 174.600 -0.444 0.000 1.113 329 S CA -0.558 57.438 58.200 -0.340 0.000 1.049 329 S CB 0.311 63.463 63.200 -0.080 0.000 1.001 329 S HN 0.582 nan 8.310 nan 0.000 0.480 330 H N 4.081 123.189 119.070 0.063 0.000 2.690 330 H HA 0.403 4.955 4.556 -0.007 0.000 0.280 330 H C 0.483 175.859 175.328 0.080 0.000 1.138 330 H CA -0.799 55.285 56.048 0.059 0.000 1.241 330 H CB 0.580 30.363 29.762 0.035 0.000 1.394 330 H HN 0.488 nan 8.280 nan 0.000 0.489 331 N N 1.806 120.596 118.700 0.151 0.000 2.405 331 N HA -0.046 4.690 4.740 -0.006 0.000 0.175 331 N C 0.956 176.574 175.510 0.180 0.000 1.051 331 N CA 0.589 53.738 53.050 0.166 0.000 0.899 331 N CB 0.940 39.525 38.487 0.164 0.000 1.000 331 N HN 0.482 nan 8.380 nan 0.000 0.451 332 V N -2.386 117.616 119.914 0.146 0.000 3.111 332 V HA 0.455 4.571 4.120 -0.006 0.000 0.343 332 V C 0.004 176.151 176.094 0.088 0.000 1.417 332 V CA -0.278 62.085 62.300 0.105 0.000 1.142 332 V CB -0.215 31.652 31.823 0.074 0.000 1.114 332 V HN 0.155 nan 8.190 nan 0.000 0.520 333 T N -3.855 110.762 114.554 0.106 0.000 2.787 333 T HA 0.468 4.814 4.350 -0.006 0.000 0.297 333 T C -1.301 173.442 174.700 0.071 0.000 1.221 333 T CA -0.318 61.827 62.100 0.075 0.000 1.006 333 T CB 2.065 70.968 68.868 0.057 0.000 1.328 333 T HN 0.150 nan 8.240 nan 0.000 0.509 334 D N 1.281 121.707 120.400 0.042 0.000 2.339 334 D HA 0.272 4.908 4.640 -0.006 0.000 0.256 334 D C -1.541 174.719 176.300 -0.066 0.000 1.214 334 D CA -1.992 52.031 54.000 0.038 0.000 0.877 334 D CB 1.378 42.229 40.800 0.084 0.000 1.111 334 D HN 0.106 nan 8.370 nan 0.000 0.478 335 P HA -0.159 nan 4.420 nan 0.000 0.216 335 P C 1.652 178.737 177.300 -0.358 0.000 1.154 335 P CA 1.076 64.051 63.100 -0.209 0.000 0.865 335 P CB 0.255 31.970 31.700 0.024 0.000 0.789 336 I N -0.598 119.822 120.570 -0.249 0.000 2.226 336 I HA -0.240 3.926 4.170 -0.006 0.000 0.245 336 I C 2.239 178.072 176.117 -0.472 0.000 1.100 336 I CA 1.578 62.660 61.300 -0.363 0.000 1.374 336 I CB -0.661 37.078 38.000 -0.435 0.000 1.057 336 I HN 0.040 nan 8.210 nan 0.000 0.413 337 E N 0.358 120.280 120.200 -0.463 0.000 2.072 337 E HA -0.157 4.189 4.350 -0.006 0.000 0.191 337 E C 2.347 178.796 176.600 -0.252 0.000 0.985 337 E CA 1.349 57.538 56.400 -0.351 0.000 0.801 337 E CB -0.072 29.509 29.700 -0.197 0.000 0.750 337 E HN 0.334 nan 8.360 nan 0.000 0.452 338 S N 0.909 116.435 115.700 -0.290 0.000 2.383 338 S HA -0.058 4.408 4.470 -0.006 0.000 0.227 338 S C 2.004 176.443 174.600 -0.267 0.000 1.026 338 S CA 0.639 58.681 58.200 -0.264 0.000 0.981 338 S CB -0.079 62.918 63.200 -0.338 0.000 0.818 338 S HN 0.171 nan 8.310 nan 0.000 0.472 339 L N 0.827 121.821 121.223 -0.383 0.000 2.093 339 L HA -0.072 4.264 4.340 -0.006 0.000 0.208 339 L C 2.125 178.903 176.870 -0.152 0.000 1.085 339 L CA 0.957 55.663 54.840 -0.223 0.000 0.755 339 L CB -0.480 41.444 42.059 -0.224 0.000 0.904 339 L HN 0.315 nan 8.230 nan 0.000 0.435 340 I N 0.013 120.471 120.570 -0.188 0.000 2.113 340 I HA -0.312 3.854 4.170 -0.006 0.000 0.238 340 I C 2.104 178.162 176.117 -0.098 0.000 1.070 340 I CA 1.360 62.573 61.300 -0.145 0.000 1.332 340 I CB -0.336 37.556 38.000 -0.181 0.000 1.044 340 I HN 0.328 nan 8.210 nan 0.000 0.402 341 N N 0.367 119.010 118.700 -0.094 0.000 2.309 341 N HA -0.101 4.635 4.740 -0.006 0.000 0.182 341 N C 1.941 177.426 175.510 -0.043 0.000 1.018 341 N CA 1.013 54.028 53.050 -0.059 0.000 0.876 341 N CB -0.186 38.272 38.487 -0.047 0.000 0.972 341 N HN 0.201 nan 8.380 nan 0.000 0.434 342 S N 0.474 116.150 115.700 -0.039 0.000 2.371 342 S HA 0.010 4.476 4.470 -0.006 0.000 0.224 342 S C 2.057 176.636 174.600 -0.035 0.000 1.029 342 S CA 0.932 59.127 58.200 -0.010 0.000 0.978 342 S CB -0.239 62.980 63.200 0.030 0.000 0.833 342 S HN 0.479 nan 8.310 nan 0.000 0.466 343 A N 2.202 124.997 122.820 -0.043 0.000 1.972 343 A HA -0.146 4.170 4.320 -0.006 0.000 0.219 343 A C 1.837 179.386 177.584 -0.059 0.000 1.169 343 A CA 1.553 53.564 52.037 -0.043 0.000 0.635 343 A CB -0.779 18.203 19.000 -0.029 0.000 0.810 343 A HN 0.623 nan 8.150 nan 0.000 0.446 344 N N -0.671 117.995 118.700 -0.057 0.000 2.142 344 N HA -0.132 4.604 4.740 -0.006 0.000 0.186 344 N C 1.600 177.058 175.510 -0.086 0.000 1.023 344 N CA 1.011 54.024 53.050 -0.062 0.000 0.852 344 N CB -0.112 38.346 38.487 -0.048 0.000 0.998 344 N HN 0.353 nan 8.380 nan 0.000 0.424 345 E N 1.206 121.362 120.200 -0.074 0.000 2.110 345 E HA -0.108 4.238 4.350 -0.006 0.000 0.193 345 E C 2.037 178.551 176.600 -0.143 0.000 0.988 345 E CA 0.664 57.021 56.400 -0.071 0.000 0.804 345 E CB -0.141 29.547 29.700 -0.021 0.000 0.745 345 E HN 0.461 nan 8.360 nan 0.000 0.458 346 I N 0.408 120.856 120.570 -0.203 0.000 2.226 346 I HA -0.253 3.913 4.170 -0.006 0.000 0.245 346 I C 2.606 178.354 176.117 -0.616 0.000 1.100 346 I CA 1.017 62.080 61.300 -0.395 0.000 1.374 346 I CB -0.208 37.542 38.000 -0.417 0.000 1.057 346 I HN -0.017 nan 8.210 nan 0.000 0.413 347 R N 0.205 120.469 120.500 -0.395 0.000 2.115 347 R HA -0.137 4.199 4.340 -0.006 0.000 0.230 347 R C 2.450 178.559 176.300 -0.319 0.000 1.111 347 R CA 0.986 56.855 56.100 -0.384 0.000 0.976 347 R CB -0.256 29.956 30.300 -0.146 0.000 0.870 347 R HN 0.310 nan 8.270 nan 0.000 0.445 348 R N 0.494 120.854 120.500 -0.234 0.000 2.070 348 R HA -0.133 4.203 4.340 -0.006 0.000 0.233 348 R C 2.110 178.310 176.300 -0.167 0.000 1.137 348 R CA 1.698 57.701 56.100 -0.162 0.000 0.945 348 R CB -0.241 29.998 30.300 -0.102 0.000 0.845 348 R HN 0.195 nan 8.270 nan 0.000 0.430 349 A N -0.043 122.656 122.820 -0.202 0.000 1.933 349 A HA -0.216 4.101 4.320 -0.006 0.000 0.218 349 A C 2.008 179.397 177.584 -0.325 0.000 1.175 349 A CA 1.330 53.318 52.037 -0.083 0.000 0.628 349 A CB -0.855 18.147 19.000 0.003 0.000 0.814 349 A HN 0.629 nan 8.150 nan 0.000 0.444 350 Y N 0.784 120.451 120.300 -1.055 0.000 2.145 350 Y HA -0.111 4.435 4.550 -0.007 0.000 0.286 350 Y C 2.630 178.236 175.900 -0.491 0.000 1.145 350 Y CA 1.276 58.688 58.100 -1.146 0.000 1.148 350 Y CB -0.731 36.720 38.460 -1.682 0.000 0.981 350 Y HN 0.297 nan 8.280 nan 0.000 0.507 351 A N 0.307 122.844 122.820 -0.472 0.000 1.908 351 A HA -0.269 4.047 4.320 -0.006 0.000 0.218 351 A C 2.110 179.556 177.584 -0.230 0.000 1.181 351 A CA 2.064 53.879 52.037 -0.370 0.000 0.627 351 A CB -0.821 18.061 19.000 -0.198 0.000 0.818 351 A HN 0.696 nan 8.150 nan 0.000 0.445 352 Q N -0.658 119.091 119.800 -0.085 0.000 2.124 352 Q HA -0.063 4.273 4.340 -0.006 0.000 0.202 352 Q C 2.358 178.515 176.000 0.262 0.000 0.977 352 Q CA 1.307 57.167 55.803 0.095 0.000 0.850 352 Q CB -0.411 28.430 28.738 0.171 0.000 0.901 352 Q HN 0.682 nan 8.270 nan 0.000 0.429 353 A N 0.892 123.804 122.820 0.155 0.000 1.972 353 A HA -0.134 4.182 4.320 -0.006 0.000 0.219 353 A C 1.999 179.528 177.584 -0.093 0.000 1.169 353 A CA 1.001 53.023 52.037 -0.025 0.000 0.635 353 A CB -0.540 18.341 19.000 -0.199 0.000 0.810 353 A HN 0.297 nan 8.150 nan 0.000 0.446 354 L N -0.749 120.339 121.223 -0.224 0.000 2.291 354 L HA -0.058 4.278 4.340 -0.006 0.000 0.214 354 L C 2.037 178.845 176.870 -0.103 0.000 1.120 354 L CA 0.499 55.205 54.840 -0.223 0.000 0.799 354 L CB -0.339 41.502 42.059 -0.363 0.000 0.925 354 L HN 0.372 nan 8.230 nan 0.000 0.446 355 L N -0.793 120.399 121.223 -0.052 0.000 2.395 355 L HA 0.018 4.354 4.340 -0.006 0.000 0.218 355 L C 0.805 177.690 176.870 0.025 0.000 1.130 355 L CA -0.243 54.586 54.840 -0.019 0.000 0.826 355 L CB -0.162 41.885 42.059 -0.020 0.000 0.941 355 L HN -0.044 nan 8.230 nan 0.000 0.451 356 V N 1.435 121.389 119.914 0.067 0.000 2.557 356 V HA -0.136 3.980 4.120 -0.006 0.000 0.301 356 V C 0.521 176.642 176.094 0.045 0.000 1.026 356 V CA 0.196 62.551 62.300 0.091 0.000 1.137 356 V CB 0.409 32.298 31.823 0.109 0.000 0.917 356 V HN 0.164 nan 8.190 nan 0.000 0.484 357 D N 5.728 126.158 120.400 0.051 0.000 2.416 357 D HA 0.069 4.705 4.640 -0.006 0.000 0.240 357 D C 1.405 177.719 176.300 0.023 0.000 1.250 357 D CA -0.238 53.778 54.000 0.027 0.000 0.967 357 D CB 0.448 41.267 40.800 0.032 0.000 1.059 357 D HN 0.380 nan 8.370 nan 0.000 0.512 358 R N 2.761 123.266 120.500 0.007 0.000 2.120 358 R HA -0.127 4.209 4.340 -0.006 0.000 0.234 358 R C 1.795 178.081 176.300 -0.022 0.000 1.123 358 R CA 1.113 57.212 56.100 -0.001 0.000 0.975 358 R CB -0.677 29.618 30.300 -0.008 0.000 0.866 358 R HN 0.458 nan 8.270 nan 0.000 0.446 359 A N 1.535 124.335 122.820 -0.034 0.000 1.858 359 A HA -0.072 4.245 4.320 -0.006 0.000 0.216 359 A C 2.462 179.979 177.584 -0.111 0.000 1.190 359 A CA 1.869 53.869 52.037 -0.061 0.000 0.617 359 A CB -0.651 18.316 19.000 -0.055 0.000 0.827 359 A HN 0.345 nan 8.150 nan 0.000 0.443 360 A N -0.708 122.042 122.820 -0.118 0.000 1.902 360 A HA -0.029 4.287 4.320 -0.006 0.000 0.217 360 A C 2.144 179.571 177.584 -0.261 0.000 1.181 360 A CA 1.757 53.642 52.037 -0.253 0.000 0.623 360 A CB -0.635 18.303 19.000 -0.103 0.000 0.818 360 A HN 0.650 nan 8.150 nan 0.000 0.443 361 L N 0.964 122.174 121.223 -0.022 0.000 2.017 361 L HA -0.164 4.172 4.340 -0.006 0.000 0.208 361 L C 2.804 179.689 176.870 0.025 0.000 1.073 361 L CA 2.868 57.758 54.840 0.084 0.000 0.745 361 L CB -0.739 41.369 42.059 0.082 0.000 0.894 361 L HN 0.518 nan 8.230 nan 0.000 0.432 362 S N -1.191 114.492 115.700 -0.029 0.000 2.383 362 S HA -0.109 4.358 4.470 -0.006 0.000 0.229 362 S C 2.093 176.662 174.600 -0.052 0.000 1.030 362 S CA 0.886 59.067 58.200 -0.031 0.000 1.002 362 S CB -1.603 61.574 63.200 -0.039 0.000 0.829 362 S HN 0.505 nan 8.310 nan 0.000 0.467 363 G N 0.224 108.942 108.800 -0.137 0.000 2.402 363 G HA2 -0.083 3.873 3.960 -0.006 0.000 0.216 363 G HA3 -0.083 3.873 3.960 -0.006 0.000 0.216 363 G C 1.177 176.019 174.900 -0.096 0.000 1.162 363 G CA 0.695 45.691 45.100 -0.173 0.000 0.777 363 G HN 0.557 nan 8.290 nan 0.000 0.539 364 Y N 0.985 121.287 120.300 0.003 0.000 2.293 364 Y HA -0.021 4.525 4.550 -0.006 0.000 0.291 364 Y C 3.061 178.963 175.900 0.003 0.000 1.137 364 Y CA 0.915 59.018 58.100 0.004 0.000 1.202 364 Y CB -0.475 37.990 38.460 0.009 0.000 0.990 364 Y HN 0.293 nan 8.280 nan 0.000 0.537 365 Q N -0.280 119.605 119.800 0.141 0.000 2.083 365 Q HA -0.153 4.183 4.340 -0.006 0.000 0.198 365 Q C 2.009 178.040 176.000 0.052 0.000 0.969 365 Q CA 1.207 57.058 55.803 0.080 0.000 0.838 365 Q CB -0.061 28.706 28.738 0.048 0.000 0.900 365 Q HN 0.357 nan 8.270 nan 0.000 0.436 366 E N 0.964 121.184 120.200 0.034 0.000 2.110 366 E HA -0.144 4.202 4.350 -0.006 0.000 0.193 366 E C 1.064 177.682 176.600 0.030 0.000 0.988 366 E CA 0.966 57.378 56.400 0.020 0.000 0.804 366 E CB -0.070 29.631 29.700 0.001 0.000 0.745 366 E HN 0.349 nan 8.360 nan 0.000 0.458 367 D N 0.223 120.654 120.400 0.051 0.000 2.328 367 D HA -0.001 4.635 4.640 -0.006 0.000 0.226 367 D C -0.282 176.054 176.300 0.061 0.000 1.066 367 D CA -0.017 54.018 54.000 0.058 0.000 0.861 367 D CB -0.367 40.482 40.800 0.083 0.000 0.912 367 D HN 0.156 nan 8.370 nan 0.000 0.521 368 N N 1.358 120.093 118.700 0.059 0.000 2.727 368 N HA -0.191 4.545 4.740 -0.006 0.000 0.249 368 N C -0.644 174.891 175.510 0.043 0.000 1.048 368 N CA 0.424 53.501 53.050 0.045 0.000 0.714 368 N CB -0.646 37.858 38.487 0.028 0.000 0.959 368 N HN 0.094 nan 8.380 nan 0.000 0.544 369 D N -0.027 120.415 120.400 0.069 0.000 2.563 369 D HA 0.438 5.074 4.640 -0.006 0.000 0.222 369 D C 1.120 177.405 176.300 -0.025 0.000 1.145 369 D CA 0.290 54.305 54.000 0.024 0.000 1.001 369 D CB 0.083 40.922 40.800 0.065 0.000 1.049 369 D HN 0.379 nan 8.370 nan 0.000 0.515 370 A N 3.395 126.205 122.820 -0.017 0.000 1.917 370 A HA -0.199 4.118 4.320 -0.006 0.000 0.219 370 A C 2.089 179.641 177.584 -0.054 0.000 1.182 370 A CA 1.092 53.118 52.037 -0.020 0.000 0.633 370 A CB -0.524 18.471 19.000 -0.009 0.000 0.819 370 A HN 0.599 nan 8.150 nan 0.000 0.448 371 L N -1.419 119.756 121.223 -0.081 0.000 2.017 371 L HA -0.169 4.167 4.340 -0.006 0.000 0.208 371 L C 2.464 179.229 176.870 -0.174 0.000 1.073 371 L CA 1.775 56.554 54.840 -0.101 0.000 0.745 371 L CB -0.213 41.791 42.059 -0.093 0.000 0.894 371 L HN 0.282 nan 8.230 nan 0.000 0.432 372 M N -0.692 118.711 119.600 -0.328 0.000 2.319 372 M HA -0.057 4.419 4.480 -0.006 0.000 0.265 372 M C 2.371 178.378 176.300 -0.489 0.000 1.068 372 M CA 1.427 56.360 55.300 -0.612 0.000 1.118 372 M CB -1.453 30.332 32.600 -1.357 0.000 1.395 372 M HN 0.458 nan 8.290 nan 0.000 0.435 373 A N -0.727 121.949 122.820 -0.241 0.000 1.873 373 A HA -0.145 4.172 4.320 -0.006 0.000 0.215 373 A C 2.394 180.003 177.584 0.041 0.000 1.186 373 A CA 2.299 54.351 52.037 0.025 0.000 0.616 373 A CB -1.094 17.949 19.000 0.073 0.000 0.823 373 A HN 0.417 nan 8.150 nan 0.000 0.442 374 T N -1.001 113.558 114.554 0.008 0.000 2.857 374 T HA -0.105 4.241 4.350 -0.006 0.000 0.266 374 T C 1.903 176.634 174.700 0.051 0.000 1.048 374 T CA 1.752 63.885 62.100 0.054 0.000 1.139 374 T CB -0.204 68.688 68.868 0.040 0.000 0.874 374 T HN 0.603 nan 8.240 nan 0.000 0.455 375 E N 0.419 120.611 120.200 -0.014 0.000 2.204 375 E HA -0.064 4.282 4.350 -0.006 0.000 0.194 375 E C 2.083 178.699 176.600 0.026 0.000 0.989 375 E CA 1.456 57.846 56.400 -0.018 0.000 0.824 375 E CB -0.568 29.089 29.700 -0.071 0.000 0.756 375 E HN 0.385 nan 8.360 nan 0.000 0.477 376 T N 0.587 115.176 114.554 0.057 0.000 2.777 376 T HA -0.085 4.261 4.350 -0.006 0.000 0.266 376 T C 1.452 176.240 174.700 0.147 0.000 1.040 376 T CA 1.012 63.187 62.100 0.125 0.000 1.141 376 T CB -0.196 68.799 68.868 0.211 0.000 0.868 376 T HN 0.078 nan 8.240 nan 0.000 0.444 377 L N 1.010 122.342 121.223 0.182 0.000 2.056 377 L HA 0.045 4.381 4.340 -0.006 0.000 0.207 377 L C 2.352 179.363 176.870 0.235 0.000 1.078 377 L CA 1.626 56.646 54.840 0.301 0.000 0.749 377 L CB -0.532 41.742 42.059 0.359 0.000 0.901 377 L HN -0.004 nan 8.230 nan 0.000 0.433 378 K N -0.363 120.125 120.400 0.145 0.000 2.097 378 K HA -0.101 4.215 4.320 -0.006 0.000 0.206 378 K C 2.176 178.778 176.600 0.004 0.000 1.049 378 K CA 1.051 57.371 56.287 0.055 0.000 0.933 378 K CB -0.284 32.213 32.500 -0.005 0.000 0.717 378 K HN 0.313 nan 8.250 nan 0.000 0.442 379 R N 0.188 120.698 120.500 0.017 0.000 2.120 379 R HA -0.084 4.252 4.340 -0.006 0.000 0.234 379 R C 2.228 178.512 176.300 -0.026 0.000 1.123 379 R CA 1.265 57.358 56.100 -0.011 0.000 0.975 379 R CB -0.215 30.092 30.300 0.012 0.000 0.866 379 R HN 0.169 nan 8.270 nan 0.000 0.446 380 A N 0.031 122.858 122.820 0.012 0.000 1.861 380 A HA -0.154 4.162 4.320 -0.006 0.000 0.212 380 A C 1.910 179.423 177.584 -0.119 0.000 1.199 380 A CA 0.741 52.784 52.037 0.010 0.000 0.613 380 A CB -0.671 18.432 19.000 0.171 0.000 0.846 380 A HN 0.399 nan 8.150 nan 0.000 0.446 381 Y N 0.669 120.690 120.300 -0.465 0.000 2.224 381 Y HA -0.149 4.397 4.550 -0.006 0.000 0.289 381 Y C 2.310 178.002 175.900 -0.346 0.000 1.146 381 Y CA 1.939 59.620 58.100 -0.698 0.000 1.182 381 Y CB -0.305 37.573 38.460 -0.970 0.000 0.983 381 Y HN 0.235 nan 8.280 nan 0.000 0.524 382 R N -0.196 120.076 120.500 -0.379 0.000 2.235 382 R HA -0.010 4.327 4.340 -0.006 0.000 0.213 382 R C 0.304 176.417 176.300 -0.311 0.000 1.059 382 R CA 0.861 56.732 56.100 -0.382 0.000 0.997 382 R CB -0.282 29.896 30.300 -0.203 0.000 0.884 382 R HN 0.140 nan 8.270 nan 0.000 0.462 383 T N 1.151 115.553 114.554 -0.254 0.000 2.834 383 T HA -0.040 4.306 4.350 -0.006 0.000 0.298 383 T C -0.279 174.296 174.700 -0.209 0.000 0.966 383 T CA -0.165 61.820 62.100 -0.191 0.000 1.141 383 T CB 0.905 69.687 68.868 -0.143 0.000 0.905 383 T HN 0.014 nan 8.240 nan 0.000 0.535 384 D N 3.412 123.708 120.400 -0.174 0.000 2.359 384 D HA 0.079 4.715 4.640 -0.006 0.000 0.250 384 D C 1.120 177.344 176.300 -0.127 0.000 1.264 384 D CA -0.702 53.205 54.000 -0.155 0.000 0.911 384 D CB 0.346 41.071 40.800 -0.125 0.000 1.056 384 D HN 0.348 nan 8.370 nan 0.000 0.499 385 V N 1.639 121.478 119.914 -0.125 0.000 3.577 385 V HA 0.117 4.233 4.120 -0.006 0.000 0.294 385 V C 1.698 177.752 176.094 -0.066 0.000 1.317 385 V CA 0.082 62.321 62.300 -0.101 0.000 1.169 385 V CB -0.065 31.693 31.823 -0.107 0.000 1.011 385 V HN 0.288 nan 8.190 nan 0.000 0.426 386 E N 2.606 122.769 120.200 -0.061 0.000 2.097 386 E HA -0.117 4.229 4.350 -0.006 0.000 0.196 386 E C -0.165 176.437 176.600 0.005 0.000 1.000 386 E CA 2.316 58.696 56.400 -0.034 0.000 0.804 386 E CB -1.437 28.240 29.700 -0.037 0.000 0.740 386 E HN 0.511 nan 8.360 nan 0.000 0.454 387 P HA -0.101 nan 4.420 nan 0.000 0.216 387 P C 1.227 178.654 177.300 0.211 0.000 1.150 387 P CA 1.244 64.410 63.100 0.110 0.000 0.837 387 P CB -0.022 31.734 31.700 0.093 0.000 0.786 388 I N -1.771 118.873 120.570 0.123 0.000 2.252 388 I HA -0.212 3.954 4.170 -0.006 0.000 0.245 388 I C 1.918 178.097 176.117 0.102 0.000 1.102 388 I CA 1.147 62.545 61.300 0.162 0.000 1.385 388 I CB -0.601 37.417 38.000 0.030 0.000 1.064 388 I HN -0.099 nan 8.210 nan 0.000 0.414 389 L N 0.800 122.046 121.223 0.039 0.000 2.046 389 L HA -0.167 4.169 4.340 -0.006 0.000 0.208 389 L C 2.694 179.578 176.870 0.022 0.000 1.077 389 L CA 2.135 56.984 54.840 0.016 0.000 0.747 389 L CB -1.231 40.820 42.059 -0.014 0.000 0.896 389 L HN 0.193 nan 8.230 nan 0.000 0.432 390 A N -0.784 122.052 122.820 0.026 0.000 1.902 390 A HA -0.231 4.086 4.320 -0.006 0.000 0.217 390 A C 2.315 179.896 177.584 -0.004 0.000 1.181 390 A CA 1.712 53.757 52.037 0.012 0.000 0.623 390 A CB -0.522 18.487 19.000 0.014 0.000 0.818 390 A HN 0.407 nan 8.150 nan 0.000 0.443 391 E N 0.486 120.685 120.200 -0.002 0.000 2.106 391 E HA -0.039 4.307 4.350 -0.006 0.000 0.192 391 E C 1.943 178.513 176.600 -0.050 0.000 0.984 391 E CA 1.603 57.947 56.400 -0.093 0.000 0.806 391 E CB -0.535 29.008 29.700 -0.262 0.000 0.750 391 E HN 0.437 nan 8.360 nan 0.000 0.458 392 A N 0.893 123.718 122.820 0.007 0.000 1.940 392 A HA -0.203 4.113 4.320 -0.006 0.000 0.219 392 A C 2.252 179.847 177.584 0.018 0.000 1.176 392 A CA 1.725 53.776 52.037 0.022 0.000 0.631 392 A CB -0.482 18.543 19.000 0.043 0.000 0.814 392 A HN 0.232 nan 8.150 nan 0.000 0.446 393 R N -1.175 119.332 120.500 0.012 0.000 2.066 393 R HA -0.076 4.260 4.340 -0.006 0.000 0.232 393 R C 2.552 178.851 176.300 -0.002 0.000 1.131 393 R CA 1.283 57.390 56.100 0.012 0.000 0.955 393 R CB -0.376 29.927 30.300 0.006 0.000 0.851 393 R HN 0.553 nan 8.270 nan 0.000 0.432 394 R N 1.352 121.839 120.500 -0.021 0.000 2.096 394 R HA -0.171 4.166 4.340 -0.006 0.000 0.240 394 R C 2.134 178.416 176.300 -0.031 0.000 1.139 394 R CA 1.767 57.846 56.100 -0.035 0.000 0.952 394 R CB -0.076 30.188 30.300 -0.060 0.000 0.854 394 R HN 0.176 nan 8.270 nan 0.000 0.436 395 R N -0.662 119.818 120.500 -0.032 0.000 2.148 395 R HA -0.056 4.280 4.340 -0.006 0.000 0.227 395 R C 1.763 178.065 176.300 0.004 0.000 1.103 395 R CA 1.703 57.790 56.100 -0.021 0.000 0.983 395 R CB -0.083 30.204 30.300 -0.022 0.000 0.874 395 R HN 0.391 nan 8.270 nan 0.000 0.451 396 T N -3.456 111.108 114.554 0.017 0.000 3.145 396 T HA 0.299 4.645 4.350 -0.006 0.000 0.255 396 T C 1.104 175.823 174.700 0.032 0.000 1.039 396 T CA 0.209 62.330 62.100 0.036 0.000 0.928 396 T CB 1.063 69.969 68.868 0.063 0.000 1.029 396 T HN 0.351 nan 8.240 nan 0.000 0.554 397 G N 0.028 108.838 108.800 0.017 0.000 2.131 397 G HA2 -0.015 3.941 3.960 -0.006 0.000 0.223 397 G HA3 -0.015 3.941 3.960 -0.006 0.000 0.223 397 G C 0.383 175.290 174.900 0.012 0.000 0.990 397 G CA -0.303 44.806 45.100 0.014 0.000 0.671 397 G HN 1.004 nan 8.290 nan 0.000 0.521 398 G N -0.689 108.117 108.800 0.009 0.000 2.568 398 G HA2 0.868 4.824 3.960 -0.006 0.000 0.293 398 G HA3 0.868 4.824 3.960 -0.006 0.000 0.293 398 G C 0.138 175.034 174.900 -0.005 0.000 1.347 398 G CA 0.145 45.248 45.100 0.006 0.000 1.039 398 G HN 1.511 nan 8.290 nan 0.000 0.523 399 A N -1.176 121.641 122.820 -0.004 0.000 2.305 399 A HA 0.567 4.883 4.320 -0.006 0.000 0.322 399 A C 1.158 178.737 177.584 -0.008 0.000 1.187 399 A CA -0.501 51.532 52.037 -0.007 0.000 0.825 399 A CB 1.604 20.604 19.000 0.000 0.000 1.164 399 A HN 0.674 nan 8.150 nan 0.000 0.498 400 V N 1.244 121.151 119.914 -0.012 0.000 2.332 400 V HA -0.111 4.006 4.120 -0.006 0.000 0.248 400 V C 0.822 176.912 176.094 -0.006 0.000 1.055 400 V CA 2.427 64.720 62.300 -0.011 0.000 1.038 400 V CB -0.291 31.523 31.823 -0.015 0.000 0.651 400 V HN 0.889 nan 8.190 nan 0.000 0.450 401 D N -1.484 118.914 120.400 -0.003 0.000 2.438 401 D HA 0.239 4.875 4.640 -0.006 0.000 0.257 401 D C -1.944 174.361 176.300 0.008 0.000 1.148 401 D CA -2.062 51.938 54.000 0.000 0.000 0.902 401 D CB 1.902 42.703 40.800 0.003 0.000 1.062 401 D HN 0.062 nan 8.370 nan 0.000 0.518 402 P HA -0.184 nan 4.420 nan 0.000 0.215 402 P C 1.646 178.965 177.300 0.032 0.000 1.163 402 P CA 0.758 63.861 63.100 0.004 0.000 0.894 402 P CB 0.489 32.175 31.700 -0.024 0.000 0.791 403 V N -0.263 119.663 119.914 0.020 0.000 2.427 403 V HA -0.226 3.890 4.120 -0.006 0.000 0.248 403 V C 2.453 178.615 176.094 0.114 0.000 1.051 403 V CA 2.133 64.469 62.300 0.059 0.000 1.048 403 V CB -1.750 30.084 31.823 0.019 0.000 0.666 403 V HN 0.104 nan 8.190 nan 0.000 0.456 404 A N -0.209 122.649 122.820 0.064 0.000 1.933 404 A HA -0.213 4.103 4.320 -0.006 0.000 0.218 404 A C 2.395 180.013 177.584 0.056 0.000 1.175 404 A CA 2.466 54.535 52.037 0.052 0.000 0.628 404 A CB -0.880 18.136 19.000 0.026 0.000 0.814 404 A HN 0.502 nan 8.150 nan 0.000 0.444 405 T N -1.643 112.946 114.554 0.059 0.000 2.777 405 T HA -0.129 4.217 4.350 -0.006 0.000 0.266 405 T C 1.779 176.525 174.700 0.076 0.000 1.040 405 T CA 1.500 63.629 62.100 0.048 0.000 1.141 405 T CB -0.417 68.472 68.868 0.035 0.000 0.868 405 T HN 0.581 nan 8.240 nan 0.000 0.444 406 Y N 2.374 122.665 120.300 -0.015 0.000 2.128 406 Y HA -0.163 4.383 4.550 -0.007 0.000 0.284 406 Y C 2.440 178.357 175.900 0.028 0.000 1.154 406 Y CA 1.349 59.444 58.100 -0.009 0.000 1.149 406 Y CB -0.189 38.254 38.460 -0.027 0.000 0.976 406 Y HN 0.005 nan 8.280 nan 0.000 0.505 407 R N -0.138 120.380 120.500 0.029 0.000 2.092 407 R HA -0.087 4.249 4.340 -0.006 0.000 0.231 407 R C 2.477 178.733 176.300 -0.074 0.000 1.119 407 R CA 1.026 57.092 56.100 -0.057 0.000 0.970 407 R CB -0.590 29.740 30.300 0.051 0.000 0.864 407 R HN 0.443 nan 8.270 nan 0.000 0.440 408 A N 1.085 123.885 122.820 -0.033 0.000 2.015 408 A HA -0.148 4.168 4.320 -0.006 0.000 0.219 408 A C 2.175 179.732 177.584 -0.044 0.000 1.163 408 A CA 1.695 53.714 52.037 -0.029 0.000 0.646 408 A CB -0.376 18.617 19.000 -0.011 0.000 0.806 408 A HN 0.420 nan 8.150 nan 0.000 0.448 409 S N -1.497 114.166 115.700 -0.062 0.000 2.453 409 S HA 0.285 4.751 4.470 -0.006 0.000 0.231 409 S C 1.561 176.127 174.600 -0.057 0.000 1.005 409 S CA 1.209 59.381 58.200 -0.046 0.000 0.949 409 S CB -0.633 62.553 63.200 -0.023 0.000 0.774 409 S HN 1.938 nan 8.310 nan 0.000 0.510 410 G N 0.362 109.091 108.800 -0.117 0.000 2.160 410 G HA2 -0.380 3.577 3.960 -0.006 0.000 0.251 410 G HA3 -0.380 3.577 3.960 -0.006 0.000 0.251 410 G C 0.208 175.044 174.900 -0.108 0.000 1.008 410 G CA 0.469 45.504 45.100 -0.109 0.000 0.724 410 G HN 0.614 nan 8.290 nan 0.000 0.514 411 Y N 0.836 120.962 120.300 -0.291 0.000 2.128 411 Y HA -0.183 4.363 4.550 -0.007 0.000 0.284 411 Y C 2.806 178.626 175.900 -0.134 0.000 1.154 411 Y CA 2.787 60.763 58.100 -0.206 0.000 1.149 411 Y CB -0.181 38.142 38.460 -0.230 0.000 0.976 411 Y HN 0.327 nan 8.280 nan 0.000 0.505 412 R N 0.953 121.395 120.500 -0.098 0.000 2.083 412 R HA -0.161 4.175 4.340 -0.006 0.000 0.237 412 R C 2.272 178.519 176.300 -0.088 0.000 1.137 412 R CA 1.863 57.955 56.100 -0.013 0.000 0.951 412 R CB -1.266 29.084 30.300 0.083 0.000 0.851 412 R HN 0.426 nan 8.270 nan 0.000 0.434 413 A N 0.801 123.566 122.820 -0.092 0.000 1.933 413 A HA -0.170 4.146 4.320 -0.006 0.000 0.218 413 A C 2.275 179.796 177.584 -0.104 0.000 1.175 413 A CA 1.617 53.609 52.037 -0.074 0.000 0.628 413 A CB -0.663 18.302 19.000 -0.059 0.000 0.814 413 A HN 0.457 nan 8.150 nan 0.000 0.444 414 R N 0.265 120.670 120.500 -0.158 0.000 2.082 414 R HA -0.145 4.191 4.340 -0.006 0.000 0.234 414 R C 2.082 178.259 176.300 -0.206 0.000 1.136 414 R CA 2.583 58.575 56.100 -0.180 0.000 0.935 414 R CB -0.720 29.443 30.300 -0.228 0.000 0.842 414 R HN 0.498 nan 8.270 nan 0.000 0.430 415 V N -1.242 118.476 119.914 -0.327 0.000 2.626 415 V HA -0.010 4.106 4.120 -0.006 0.000 0.252 415 V C 2.386 178.415 176.094 -0.109 0.000 1.067 415 V CA 1.581 63.735 62.300 -0.243 0.000 1.081 415 V CB -1.105 30.531 31.823 -0.311 0.000 0.686 415 V HN 0.427 nan 8.190 nan 0.000 0.468 416 A N 0.766 123.534 122.820 -0.086 0.000 1.972 416 A HA 0.108 4.425 4.320 -0.006 0.000 0.219 416 A C 2.419 179.984 177.584 -0.031 0.000 1.169 416 A CA 2.134 54.149 52.037 -0.035 0.000 0.635 416 A CB -0.851 18.136 19.000 -0.021 0.000 0.810 416 A HN 0.938 nan 8.150 nan 0.000 0.446 417 A N -0.379 122.414 122.820 -0.045 0.000 2.016 417 A HA -0.003 4.313 4.320 -0.006 0.000 0.217 417 A C 1.830 179.397 177.584 -0.028 0.000 1.162 417 A CA 1.244 53.262 52.037 -0.032 0.000 0.662 417 A CB -0.266 18.712 19.000 -0.036 0.000 0.812 417 A HN 0.629 nan 8.150 nan 0.000 0.450 418 E N -0.273 119.903 120.200 -0.040 0.000 2.190 418 E HA 0.006 4.352 4.350 -0.006 0.000 0.191 418 E C 0.289 176.883 176.600 -0.010 0.000 0.978 418 E CA 0.205 56.589 56.400 -0.027 0.000 0.839 418 E CB 0.092 29.768 29.700 -0.040 0.000 0.787 418 E HN 0.447 nan 8.360 nan 0.000 0.473 419 R N 2.402 122.896 120.500 -0.009 0.000 2.312 419 R HA 0.264 4.600 4.340 -0.006 0.000 0.311 419 R C -2.366 173.942 176.300 0.012 0.000 1.004 419 R CA -1.822 54.283 56.100 0.009 0.000 0.902 419 R CB 0.785 31.095 30.300 0.017 0.000 1.073 419 R HN -0.003 nan 8.270 nan 0.000 0.457 420 P HA 0.170 nan 4.420 nan 0.000 0.286 420 P C -0.959 176.354 177.300 0.022 0.000 1.269 420 P CA -0.429 62.681 63.100 0.018 0.000 0.787 420 P CB 1.551 33.262 31.700 0.018 0.000 0.920 421 A N 3.316 126.149 122.820 0.022 0.000 2.388 421 A HA 0.329 4.645 4.320 -0.006 0.000 0.257 421 A C 0.626 178.223 177.584 0.022 0.000 1.095 421 A CA -0.197 51.854 52.037 0.025 0.000 0.791 421 A CB -0.200 18.816 19.000 0.027 0.000 1.029 421 A HN 0.545 nan 8.150 nan 0.000 0.489 422 S N 0.575 116.288 115.700 0.021 0.000 2.560 422 S HA 0.202 4.668 4.470 -0.006 0.000 0.284 422 S C 1.176 175.786 174.600 0.016 0.000 1.327 422 S CA -0.413 57.798 58.200 0.017 0.000 1.055 422 S CB 1.011 64.218 63.200 0.013 0.000 0.868 422 S HN 0.562 nan 8.310 nan 0.000 0.506 423 V N 1.358 121.281 119.914 0.015 0.000 3.379 423 V HA 0.325 4.441 4.120 -0.006 0.000 0.249 423 V C 0.796 176.897 176.094 0.012 0.000 1.184 423 V CA 0.987 63.296 62.300 0.015 0.000 1.106 423 V CB -0.229 31.602 31.823 0.015 0.000 0.826 423 V HN 0.864 nan 8.190 nan 0.000 0.465 424 A N 0.000 122.826 122.820 0.011 0.000 2.254 424 A HA 0.000 4.316 4.320 -0.006 0.000 0.244 424 A CA 0.000 52.042 52.037 0.009 0.000 0.836 424 A CB 0.000 19.006 19.000 0.010 0.000 0.831 424 A HN 0.000 nan 8.150 nan 0.000 0.486