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 3iui_1_D 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 HMIDQSHNVT DPIESLINSA NEIRRAYAQA DATA SEQUENCE LLVDRAALSG YQEDNDALMA TETLKRAYRT DVEPILAEAR RRTGGAVDPV DATA SEQUENCE ATYRASGYRA RVAAERPASV 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 0.000 175.828 175.800 0.046 0.000 0.967 4 F CA 0.000 58.013 58.000 0.022 0.000 1.383 4 F CB 0.000 39.010 39.000 0.016 0.000 1.145 5 R N 1.108 121.728 120.500 0.200 0.000 2.096 5 R HA 0.097 4.451 4.340 0.024 0.000 0.235 5 R C 0.526 176.956 176.300 0.217 0.000 1.127 5 R CA 1.072 57.292 56.100 0.199 0.000 0.968 5 R CB 0.136 30.487 30.300 0.084 0.000 0.861 5 R HN 0.308 nan 8.270 nan 0.000 0.440 6 I N 0.794 121.452 120.570 0.146 0.000 2.412 6 I HA 0.268 4.452 4.170 0.024 0.000 0.296 6 I C 0.182 176.351 176.117 0.087 0.000 0.987 6 I CA -1.768 59.598 61.300 0.110 0.000 1.180 6 I CB 1.235 39.263 38.000 0.046 0.000 1.340 6 I HN -0.072 nan 8.210 nan 0.000 0.455 7 A N 5.859 128.714 122.820 0.059 0.000 2.520 7 A HA 0.095 4.430 4.320 0.024 0.000 0.245 7 A C 1.215 178.754 177.584 -0.076 0.000 1.072 7 A CA 0.001 52.041 52.037 0.005 0.000 0.761 7 A CB 0.097 19.103 19.000 0.010 0.000 1.004 7 A HN 0.834 nan 8.150 nan 0.000 0.499 8 Q N 1.189 120.874 119.800 -0.192 0.000 2.181 8 Q HA -0.244 4.111 4.340 0.024 0.000 0.205 8 Q C 1.170 177.082 176.000 -0.146 0.000 0.980 8 Q CA 1.949 57.598 55.803 -0.256 0.000 0.862 8 Q CB -0.155 28.314 28.738 -0.449 0.000 0.905 8 Q HN 1.028 nan 8.270 nan 0.000 0.429 9 D N -0.208 120.130 120.400 -0.104 0.000 2.178 9 D HA -0.126 4.529 4.640 0.024 0.000 0.202 9 D C 1.749 178.019 176.300 -0.050 0.000 0.974 9 D CA 0.710 54.669 54.000 -0.068 0.000 0.841 9 D CB -0.460 40.311 40.800 -0.048 0.000 0.953 9 D HN 0.013 nan 8.370 nan 0.000 0.478 10 V N 0.483 120.372 119.914 -0.043 0.000 2.343 10 V HA -0.213 3.922 4.120 0.024 0.000 0.247 10 V C 2.628 178.705 176.094 -0.030 0.000 1.051 10 V CA 1.247 63.531 62.300 -0.027 0.000 1.036 10 V CB -0.284 31.530 31.823 -0.015 0.000 0.654 10 V HN 0.187 nan 8.190 nan 0.000 0.451 11 V N 0.232 120.121 119.914 -0.042 0.000 2.295 11 V HA -0.246 3.889 4.120 0.024 0.000 0.246 11 V C 2.700 178.768 176.094 -0.043 0.000 1.049 11 V CA 1.997 64.273 62.300 -0.040 0.000 1.024 11 V CB -1.159 30.630 31.823 -0.057 0.000 0.648 11 V HN 0.557 nan 8.190 nan 0.000 0.447 12 A N 0.011 122.798 122.820 -0.055 0.000 1.883 12 A HA -0.280 4.054 4.320 0.024 0.000 0.217 12 A C 2.423 179.985 177.584 -0.036 0.000 1.186 12 A CA 2.220 54.227 52.037 -0.050 0.000 0.624 12 A CB -0.624 18.342 19.000 -0.057 0.000 0.822 12 A HN 0.473 nan 8.150 nan 0.000 0.444 13 R N -0.525 119.955 120.500 -0.033 0.000 2.080 13 R HA -0.173 4.182 4.340 0.024 0.000 0.236 13 R C 2.026 178.314 176.300 -0.020 0.000 1.137 13 R CA 1.809 57.894 56.100 -0.024 0.000 0.943 13 R CB -0.286 30.001 30.300 -0.022 0.000 0.846 13 R HN 0.506 nan 8.270 nan 0.000 0.431 14 E N 0.471 120.660 120.200 -0.018 0.000 2.077 14 E HA -0.158 4.206 4.350 0.024 0.000 0.193 14 E C 1.767 178.358 176.600 -0.015 0.000 0.989 14 E CA 1.057 57.449 56.400 -0.013 0.000 0.800 14 E CB -0.400 29.296 29.700 -0.008 0.000 0.746 14 E HN 0.378 nan 8.360 nan 0.000 0.452 15 N N 1.241 119.929 118.700 -0.021 0.000 2.188 15 N HA -0.114 4.641 4.740 0.024 0.000 0.184 15 N C 1.332 176.827 175.510 -0.024 0.000 1.018 15 N CA 0.989 54.024 53.050 -0.024 0.000 0.858 15 N CB -0.246 38.222 38.487 -0.031 0.000 0.989 15 N HN 0.137 nan 8.380 nan 0.000 0.426 16 D N 0.347 120.733 120.400 -0.024 0.000 2.149 16 D HA -0.028 4.627 4.640 0.024 0.000 0.201 16 D C 1.777 178.067 176.300 -0.017 0.000 0.972 16 D CA 0.614 54.600 54.000 -0.022 0.000 0.835 16 D CB -0.049 40.738 40.800 -0.022 0.000 0.966 16 D HN 0.271 nan 8.370 nan 0.000 0.476 17 R N 0.345 120.836 120.500 -0.015 0.000 2.189 17 R HA 0.045 4.400 4.340 0.024 0.000 0.223 17 R C 1.728 178.022 176.300 -0.010 0.000 1.092 17 R CA 0.655 56.748 56.100 -0.012 0.000 0.989 17 R CB 0.095 30.389 30.300 -0.010 0.000 0.876 17 R HN 0.178 nan 8.270 nan 0.000 0.457 18 R N -0.415 120.078 120.500 -0.012 0.000 2.334 18 R HA 0.237 4.591 4.340 0.024 0.000 0.212 18 R C 1.946 178.239 176.300 -0.012 0.000 0.897 18 R CA 0.397 56.491 56.100 -0.010 0.000 1.056 18 R CB 0.276 30.570 30.300 -0.010 0.000 1.046 18 R HN 0.066 nan 8.270 nan 0.000 0.513 19 A N 1.247 124.057 122.820 -0.016 0.000 1.903 19 A HA -0.240 4.095 4.320 0.024 0.000 0.219 19 A C 2.119 179.696 177.584 -0.012 0.000 1.191 19 A CA 2.103 54.128 52.037 -0.020 0.000 0.638 19 A CB -0.534 18.452 19.000 -0.023 0.000 0.823 19 A HN 0.208 nan 8.150 nan 0.000 0.451 20 S N -0.553 115.143 115.700 -0.007 0.000 2.368 20 S HA -0.020 4.465 4.470 0.024 0.000 0.225 20 S C 2.324 176.927 174.600 0.004 0.000 1.030 20 S CA 1.223 59.422 58.200 -0.001 0.000 0.999 20 S CB -0.496 62.702 63.200 -0.002 0.000 0.844 20 S HN 0.838 nan 8.310 nan 0.000 0.459 21 A N 1.268 124.089 122.820 0.001 0.000 1.902 21 A HA -0.054 4.281 4.320 0.024 0.000 0.217 21 A C 2.116 179.708 177.584 0.013 0.000 1.181 21 A CA 1.390 53.430 52.037 0.005 0.000 0.623 21 A CB -0.708 18.292 19.000 0.000 0.000 0.818 21 A HN 0.420 nan 8.150 nan 0.000 0.443 22 L N 0.117 121.347 121.223 0.010 0.000 1.994 22 L HA -0.138 4.217 4.340 0.024 0.000 0.208 22 L C 2.316 179.218 176.870 0.054 0.000 1.071 22 L CA 2.755 57.607 54.840 0.021 0.000 0.745 22 L CB -0.702 41.351 42.059 -0.010 0.000 0.892 22 L HN 0.470 nan 8.230 nan 0.000 0.431 23 K N -0.492 119.929 120.400 0.035 0.000 2.044 23 K HA -0.297 4.037 4.320 0.024 0.000 0.210 23 K C 2.179 178.830 176.600 0.085 0.000 1.049 23 K CA 2.151 58.477 56.287 0.065 0.000 0.927 23 K CB -0.308 32.210 32.500 0.030 0.000 0.713 23 K HN 0.542 nan 8.250 nan 0.000 0.443 24 E N 0.004 120.232 120.200 0.047 0.000 2.085 24 E HA -0.209 4.156 4.350 0.024 0.000 0.194 24 E C 1.402 178.021 176.600 0.033 0.000 0.994 24 E CA 1.669 58.088 56.400 0.032 0.000 0.801 24 E CB 0.093 29.802 29.700 0.015 0.000 0.743 24 E HN 0.374 nan 8.360 nan 0.000 0.453 25 D N -0.687 119.739 120.400 0.045 0.000 2.162 25 D HA -0.132 4.522 4.640 0.024 0.000 0.203 25 D C 1.582 177.912 176.300 0.050 0.000 0.967 25 D CA 0.642 54.661 54.000 0.033 0.000 0.840 25 D CB -0.283 40.536 40.800 0.031 0.000 0.972 25 D HN 0.260 nan 8.370 nan 0.000 0.482 26 Y N 1.940 122.225 120.300 -0.026 0.000 2.293 26 Y HA -0.107 4.458 4.550 0.025 0.000 0.291 26 Y C 2.004 177.889 175.900 -0.025 0.000 1.137 26 Y CA 1.357 59.441 58.100 -0.026 0.000 1.202 26 Y CB 0.214 38.661 38.460 -0.022 0.000 0.990 26 Y HN -0.041 nan 8.280 nan 0.000 0.537 27 E N -0.694 119.521 120.200 0.025 0.000 2.112 27 E HA -0.077 4.288 4.350 0.024 0.000 0.190 27 E C 2.334 178.884 176.600 -0.085 0.000 0.979 27 E CA 0.674 57.050 56.400 -0.039 0.000 0.814 27 E CB -0.188 29.526 29.700 0.023 0.000 0.762 27 E HN 0.490 nan 8.360 nan 0.000 0.460 28 A N 1.427 124.210 122.820 -0.061 0.000 1.898 28 A HA -0.150 4.185 4.320 0.024 0.000 0.216 28 A C 2.154 179.680 177.584 -0.098 0.000 1.181 28 A CA 0.944 52.943 52.037 -0.065 0.000 0.620 28 A CB -0.426 18.548 19.000 -0.044 0.000 0.819 28 A HN 0.221 nan 8.150 nan 0.000 0.442 29 L N 0.075 121.219 121.223 -0.130 0.000 2.156 29 L HA 0.072 4.427 4.340 0.024 0.000 0.208 29 L C 2.257 179.005 176.870 -0.203 0.000 1.095 29 L CA 2.034 56.780 54.840 -0.158 0.000 0.770 29 L CB -0.975 40.983 42.059 -0.169 0.000 0.914 29 L HN 0.269 nan 8.230 nan 0.000 0.439 30 G N -0.881 107.756 108.800 -0.272 0.000 2.402 30 G HA2 -0.223 3.752 3.960 0.024 0.000 0.216 30 G HA3 -0.223 3.752 3.960 0.024 0.000 0.216 30 G C 1.586 176.395 174.900 -0.151 0.000 1.162 30 G CA 0.684 45.624 45.100 -0.266 0.000 0.777 30 G HN 0.594 nan 8.290 nan 0.000 0.539 31 A N 0.993 123.744 122.820 -0.117 0.000 1.930 31 A HA -0.092 4.242 4.320 0.024 0.000 0.217 31 A C 2.201 179.741 177.584 -0.074 0.000 1.175 31 A CA 1.836 53.826 52.037 -0.079 0.000 0.627 31 A CB -0.527 18.436 19.000 -0.061 0.000 0.815 31 A HN 0.437 nan 8.150 nan 0.000 0.443 32 N N 0.503 119.153 118.700 -0.084 0.000 2.084 32 N HA -0.113 4.641 4.740 0.024 0.000 0.190 32 N C 1.741 177.207 175.510 -0.073 0.000 1.030 32 N CA 1.664 54.669 53.050 -0.074 0.000 0.849 32 N CB -0.287 38.152 38.487 -0.080 0.000 1.012 32 N HN 0.496 nan 8.380 nan 0.000 0.423 33 L N 0.812 121.980 121.223 -0.091 0.000 2.083 33 L HA -0.090 4.265 4.340 0.024 0.000 0.209 33 L C 2.743 179.573 176.870 -0.067 0.000 1.083 33 L CA 1.087 55.877 54.840 -0.083 0.000 0.752 33 L CB -0.573 41.423 42.059 -0.105 0.000 0.899 33 L HN 0.170 nan 8.230 nan 0.000 0.433 34 A N 0.519 123.297 122.820 -0.069 0.000 1.883 34 A HA -0.222 4.113 4.320 0.024 0.000 0.217 34 A C 2.289 179.848 177.584 -0.041 0.000 1.186 34 A CA 1.548 53.553 52.037 -0.053 0.000 0.624 34 A CB -0.539 18.430 19.000 -0.052 0.000 0.822 34 A HN 0.361 nan 8.150 nan 0.000 0.444 35 R N -0.869 119.606 120.500 -0.042 0.000 2.341 35 R HA -0.017 4.338 4.340 0.024 0.000 0.213 35 R C 1.178 177.461 176.300 -0.030 0.000 1.082 35 R CA 0.984 57.064 56.100 -0.033 0.000 1.017 35 R CB -0.152 30.128 30.300 -0.034 0.000 0.860 35 R HN 0.464 nan 8.270 nan 0.000 0.473 36 R N -0.625 119.855 120.500 -0.034 0.000 2.472 36 R HA 0.138 4.492 4.340 0.024 0.000 0.279 36 R C 0.548 176.833 176.300 -0.025 0.000 0.953 36 R CA 0.380 56.463 56.100 -0.028 0.000 1.088 36 R CB 1.220 31.500 30.300 -0.032 0.000 1.197 36 R HN 0.243 nan 8.270 nan 0.000 0.536 37 G N 1.086 109.870 108.800 -0.028 0.000 2.198 37 G HA2 -0.231 3.743 3.960 0.024 0.000 0.257 37 G HA3 -0.231 3.743 3.960 0.024 0.000 0.257 37 G C -0.229 174.654 174.900 -0.029 0.000 1.042 37 G CA 0.121 45.206 45.100 -0.025 0.000 0.791 37 G HN 0.141 nan 8.290 nan 0.000 0.502 38 V N 0.100 119.992 119.914 -0.037 0.000 2.531 38 V HA 0.534 4.669 4.120 0.024 0.000 0.301 38 V C -0.449 175.616 176.094 -0.049 0.000 1.034 38 V CA -0.800 61.475 62.300 -0.042 0.000 0.865 38 V CB 2.059 33.852 31.823 -0.050 0.000 0.995 38 V HN 0.352 nan 8.190 nan 0.000 0.424 39 D N 3.379 123.755 120.400 -0.040 0.000 2.347 39 D HA 0.247 4.902 4.640 0.024 0.000 0.235 39 D C 0.956 177.231 176.300 -0.042 0.000 1.149 39 D CA -0.187 53.791 54.000 -0.037 0.000 0.850 39 D CB 1.255 42.044 40.800 -0.018 0.000 1.061 39 D HN 0.522 nan 8.370 nan 0.000 0.487 40 I N 3.403 123.930 120.570 -0.072 0.000 2.248 40 I HA -0.259 3.926 4.170 0.024 0.000 0.248 40 I C 1.556 177.679 176.117 0.011 0.000 1.107 40 I CA 1.206 62.452 61.300 -0.089 0.000 1.373 40 I CB 0.301 38.147 38.000 -0.257 0.000 1.055 40 I HN 0.422 nan 8.210 nan 0.000 0.418 41 E N 1.044 121.269 120.200 0.043 0.000 2.070 41 E HA -0.268 4.097 4.350 0.024 0.000 0.197 41 E C 2.231 178.864 176.600 0.054 0.000 1.004 41 E CA 1.585 58.036 56.400 0.085 0.000 0.805 41 E CB -0.554 29.186 29.700 0.066 0.000 0.744 41 E HN 0.659 nan 8.360 nan 0.000 0.451 42 A N 0.918 123.753 122.820 0.025 0.000 1.972 42 A HA -0.128 4.206 4.320 0.024 0.000 0.219 42 A C 2.613 180.203 177.584 0.010 0.000 1.169 42 A CA 1.447 53.494 52.037 0.016 0.000 0.635 42 A CB -0.503 18.498 19.000 0.003 0.000 0.810 42 A HN 0.141 nan 8.150 nan 0.000 0.446 43 V N -0.641 119.271 119.914 -0.003 0.000 2.323 43 V HA -0.183 3.952 4.120 0.024 0.000 0.244 43 V C 2.693 178.794 176.094 0.012 0.000 1.041 43 V CA 2.353 64.636 62.300 -0.027 0.000 1.025 43 V CB -1.271 30.519 31.823 -0.055 0.000 0.656 43 V HN 0.569 nan 8.190 nan 0.000 0.451 44 T N 0.663 115.251 114.554 0.057 0.000 2.788 44 T HA -0.162 4.203 4.350 0.024 0.000 0.268 44 T C 2.030 176.767 174.700 0.062 0.000 1.044 44 T CA 1.606 63.756 62.100 0.083 0.000 1.139 44 T CB -0.401 68.554 68.868 0.145 0.000 0.867 44 T HN 0.557 nan 8.240 nan 0.000 0.454 45 A N 1.419 124.272 122.820 0.056 0.000 1.969 45 A HA -0.066 4.269 4.320 0.024 0.000 0.218 45 A C 2.263 179.882 177.584 0.057 0.000 1.169 45 A CA 1.344 53.411 52.037 0.049 0.000 0.635 45 A CB -0.310 18.716 19.000 0.043 0.000 0.810 45 A HN 0.435 nan 8.150 nan 0.000 0.445 46 K N -0.614 119.833 120.400 0.077 0.000 2.116 46 K HA 0.032 4.367 4.320 0.024 0.000 0.203 46 K C 1.782 178.519 176.600 0.228 0.000 1.052 46 K CA 1.039 57.413 56.287 0.145 0.000 0.952 46 K CB -0.193 32.397 32.500 0.150 0.000 0.729 46 K HN 0.261 nan 8.250 nan 0.000 0.446 47 V N 2.058 122.086 119.914 0.190 0.000 2.469 47 V HA -0.241 3.894 4.120 0.024 0.000 0.251 47 V C 1.763 177.911 176.094 0.091 0.000 1.064 47 V CA 1.789 64.206 62.300 0.194 0.000 1.066 47 V CB -0.416 31.465 31.823 0.097 0.000 0.667 47 V HN 0.332 nan 8.190 nan 0.000 0.461 48 E N -0.382 119.846 120.200 0.047 0.000 2.268 48 E HA -0.148 4.216 4.350 0.024 0.000 0.195 48 E C 1.889 178.428 176.600 -0.102 0.000 0.995 48 E CA 0.715 57.126 56.400 0.019 0.000 0.836 48 E CB -0.021 29.702 29.700 0.038 0.000 0.763 48 E HN 0.538 nan 8.360 nan 0.000 0.491 49 K N -0.054 120.224 120.400 -0.205 0.000 2.358 49 K HA 0.080 4.415 4.320 0.024 0.000 0.197 49 K C -0.232 175.780 176.600 -0.980 0.000 1.025 49 K CA -0.323 55.625 56.287 -0.565 0.000 1.104 49 K CB 0.343 32.706 32.500 -0.229 0.000 0.855 49 K HN -0.019 nan 8.250 nan 0.000 0.531 50 F N 1.658 121.167 119.950 -0.735 0.000 2.421 50 F HA 0.249 4.791 4.527 0.025 0.000 0.358 50 F C -0.563 174.896 175.800 -0.568 0.000 1.115 50 F CA -0.781 56.812 58.000 -0.678 0.000 1.160 50 F CB 0.215 38.786 39.000 -0.716 0.000 1.123 50 F HN -0.222 nan 8.300 nan 0.000 0.508 51 F N 4.892 124.455 119.950 -0.644 0.000 2.556 51 F HA 0.707 5.249 4.527 0.025 0.000 0.327 51 F C -0.466 175.045 175.800 -0.481 0.000 1.059 51 F CA -1.473 56.289 58.000 -0.397 0.000 0.953 51 F CB 1.551 40.411 39.000 -0.234 0.000 1.227 51 F HN 0.160 nan 8.300 nan 0.000 0.478 52 V N 1.566 121.486 119.914 0.009 0.000 2.733 52 V HA 0.814 4.949 4.120 0.024 0.000 0.306 52 V C -0.745 175.378 176.094 0.047 0.000 1.084 52 V CA -0.849 61.482 62.300 0.051 0.000 0.905 52 V CB 1.462 33.348 31.823 0.106 0.000 1.010 52 V HN 1.057 nan 8.190 nan 0.000 0.424 53 A N 5.860 128.710 122.820 0.050 0.000 2.462 53 A HA 0.625 4.959 4.320 0.024 0.000 0.243 53 A C -0.035 177.525 177.584 -0.041 0.000 1.076 53 A CA 0.208 52.242 52.037 -0.005 0.000 0.773 53 A CB 0.542 19.548 19.000 0.010 0.000 1.010 53 A HN 1.752 nan 8.150 nan 0.000 0.493 54 V N 0.889 120.753 119.914 -0.083 0.000 2.532 54 V HA 0.658 4.792 4.120 0.024 0.000 0.295 54 V C -2.485 173.479 176.094 -0.218 0.000 1.041 54 V CA -2.340 59.878 62.300 -0.136 0.000 0.926 54 V CB 1.431 33.182 31.823 -0.120 0.000 0.992 54 V HN 0.793 nan 8.190 nan 0.000 0.457 55 P HA 0.229 nan 4.420 nan 0.000 0.292 55 P C 0.817 177.786 177.300 -0.551 0.000 1.287 55 P CA -0.186 62.400 63.100 -0.857 0.000 0.800 55 P CB 1.832 32.521 31.700 -1.684 0.000 0.945 56 S N 2.888 118.507 115.700 -0.134 0.000 2.383 56 S HA -0.195 4.290 4.470 0.024 0.000 0.229 56 S C 1.501 176.217 174.600 0.194 0.000 1.030 56 S CA 0.938 59.222 58.200 0.141 0.000 1.002 56 S CB -1.476 61.938 63.200 0.356 0.000 0.829 56 S HN 0.721 nan 8.310 nan 0.000 0.467 57 W N 1.732 123.153 121.300 0.201 0.000 3.077 57 W HA 0.572 5.246 4.660 0.024 0.000 0.245 57 W C 1.755 178.336 176.519 0.104 0.000 1.316 57 W CA -0.312 57.113 57.345 0.134 0.000 1.537 57 W CB -0.649 28.942 29.460 0.217 0.000 1.131 57 W HN 0.192 nan 8.180 nan 0.000 0.695 58 G N 1.525 110.166 108.800 -0.265 0.000 2.511 58 G HA2 -0.141 3.833 3.960 0.024 0.000 0.217 58 G HA3 -0.141 3.833 3.960 0.024 0.000 0.217 58 G C 1.275 176.226 174.900 0.084 0.000 1.133 58 G CA 1.281 46.326 45.100 -0.091 0.000 0.792 58 G HN 0.429 nan 8.290 nan 0.000 0.539 59 V N -1.299 118.625 119.914 0.016 0.000 3.461 59 V HA 0.395 4.530 4.120 0.024 0.000 0.267 59 V C 1.288 177.418 176.094 0.061 0.000 1.186 59 V CA 0.162 62.468 62.300 0.010 0.000 1.154 59 V CB -0.677 31.149 31.823 0.006 0.000 0.802 59 V HN 0.216 nan 8.190 nan 0.000 0.474 60 G N 0.107 108.960 108.800 0.089 0.000 2.451 60 G HA2 0.477 4.451 3.960 0.024 0.000 0.303 60 G HA3 0.477 4.451 3.960 0.024 0.000 0.303 60 G C -0.288 174.676 174.900 0.107 0.000 1.166 60 G CA -0.324 44.824 45.100 0.080 0.000 0.884 60 G HN 0.213 nan 8.290 nan 0.000 0.514 61 T N 0.879 115.488 114.554 0.092 0.000 2.834 61 T HA 0.444 4.809 4.350 0.024 0.000 0.298 61 T C 1.043 175.798 174.700 0.091 0.000 0.966 61 T CA 0.434 62.602 62.100 0.113 0.000 1.141 61 T CB 1.065 69.999 68.868 0.110 0.000 0.905 61 T HN 0.704 nan 8.240 nan 0.000 0.535 62 G N 1.365 110.228 108.800 0.105 0.000 2.557 62 G HA2 0.698 4.672 3.960 0.024 0.000 0.292 62 G HA3 0.698 4.672 3.960 0.024 0.000 0.292 62 G C 0.031 174.977 174.900 0.077 0.000 1.237 62 G CA -0.313 44.830 45.100 0.071 0.000 0.978 62 G HN 0.983 nan 8.290 nan 0.000 0.498 63 G N -2.021 106.816 108.800 0.061 0.000 2.663 63 G HA2 0.702 4.676 3.960 0.024 0.000 0.299 63 G HA3 0.702 4.676 3.960 0.024 0.000 0.299 63 G C -0.515 174.427 174.900 0.070 0.000 1.372 63 G CA 0.371 45.513 45.100 0.069 0.000 0.781 63 G HN 1.164 nan 8.290 nan 0.000 0.491 64 T N -2.986 111.619 114.554 0.084 0.000 2.905 64 T HA 0.470 4.834 4.350 0.024 0.000 0.283 64 T C 1.411 176.112 174.700 0.001 0.000 1.031 64 T CA -0.180 61.971 62.100 0.085 0.000 1.002 64 T CB 1.766 70.756 68.868 0.202 0.000 1.200 64 T HN 0.824 nan 8.240 nan 0.000 0.560 65 R N -0.522 119.909 120.500 -0.115 0.000 2.285 65 R HA 0.074 4.429 4.340 0.024 0.000 0.213 65 R C 1.085 177.173 176.300 -0.353 0.000 1.068 65 R CA 1.170 57.114 56.100 -0.260 0.000 1.004 65 R CB -0.729 29.346 30.300 -0.376 0.000 0.873 65 R HN 0.514 nan 8.270 nan 0.000 0.467 66 F N 0.926 120.889 119.950 0.022 0.000 2.387 66 F HA 0.383 4.925 4.527 0.024 0.000 0.294 66 F C 1.083 176.858 175.800 -0.042 0.000 1.093 66 F CA 0.542 58.548 58.000 0.011 0.000 1.420 66 F CB 0.331 39.356 39.000 0.042 0.000 1.086 66 F HN 0.214 nan 8.300 nan 0.000 0.531 67 A N -0.300 122.563 122.820 0.072 0.000 2.569 67 A HA 0.603 4.938 4.320 0.024 0.000 0.292 67 A C -1.189 176.243 177.584 -0.253 0.000 1.032 67 A CA -0.881 51.044 52.037 -0.188 0.000 0.669 67 A CB 0.858 19.607 19.000 -0.419 0.000 1.290 67 A HN 0.071 nan 8.150 nan 0.000 0.422 68 R N 0.774 121.038 120.500 -0.393 0.000 2.451 68 R HA 0.665 5.019 4.340 0.024 0.000 0.307 68 R C -2.022 174.070 176.300 -0.346 0.000 0.965 68 R CA -0.449 55.515 56.100 -0.226 0.000 0.865 68 R CB 0.628 30.867 30.300 -0.102 0.000 1.174 68 R HN 0.548 nan 8.270 nan 0.000 0.455 69 F N 6.306 126.286 119.950 0.050 0.000 2.300 69 F HA 0.337 4.878 4.527 0.024 0.000 0.364 69 F C -1.445 174.381 175.800 0.045 0.000 1.090 69 F CA -1.983 56.045 58.000 0.046 0.000 1.200 69 F CB 0.946 39.974 39.000 0.047 0.000 1.493 69 F HN 0.320 nan 8.300 nan 0.000 0.518 70 P HA 0.174 nan 4.420 nan 0.000 0.269 70 P C 0.251 177.623 177.300 0.120 0.000 1.209 70 P CA 0.035 63.202 63.100 0.111 0.000 0.776 70 P CB 1.438 33.177 31.700 0.065 0.000 0.876 71 G N 1.226 110.087 108.800 0.101 0.000 2.671 71 G HA2 0.555 4.530 3.960 0.024 0.000 0.275 71 G HA3 0.555 4.530 3.960 0.024 0.000 0.275 71 G C -0.250 174.693 174.900 0.071 0.000 1.368 71 G CA -0.416 44.738 45.100 0.090 0.000 1.044 71 G HN 0.665 nan 8.290 nan 0.000 0.543 72 T N -3.489 111.102 114.554 0.062 0.000 2.874 72 T HA 0.452 4.817 4.350 0.024 0.000 0.281 72 T C 1.237 175.964 174.700 0.046 0.000 0.994 72 T CA 0.695 62.823 62.100 0.046 0.000 1.015 72 T CB 1.031 69.918 68.868 0.032 0.000 1.028 72 T HN 2.151 nan 8.240 nan 0.000 0.523 73 G N 1.137 109.954 108.800 0.028 0.000 2.323 73 G HA2 -0.202 3.773 3.960 0.024 0.000 0.292 73 G HA3 -0.202 3.773 3.960 0.024 0.000 0.292 73 G C -0.054 174.874 174.900 0.048 0.000 1.040 73 G CA -0.140 44.973 45.100 0.023 0.000 0.942 73 G HN 0.873 nan 8.290 nan 0.000 0.506 74 E N 0.953 121.183 120.200 0.049 0.000 2.417 74 E HA 0.133 4.498 4.350 0.024 0.000 0.261 74 E C -1.647 174.987 176.600 0.057 0.000 1.000 74 E CA -1.237 55.196 56.400 0.055 0.000 0.919 74 E CB 0.787 30.513 29.700 0.043 0.000 0.955 74 E HN 0.381 nan 8.360 nan 0.000 0.455 75 P HA 0.093 nan 4.420 nan 0.000 0.271 75 P C -0.418 176.919 177.300 0.061 0.000 1.220 75 P CA -0.136 63.011 63.100 0.079 0.000 0.768 75 P CB 0.664 32.422 31.700 0.097 0.000 0.848 76 R N 2.497 123.037 120.500 0.066 0.000 2.320 76 R HA 0.632 4.987 4.340 0.024 0.000 0.319 76 R C 0.595 176.938 176.300 0.072 0.000 0.969 76 R CA -0.308 55.823 56.100 0.052 0.000 0.857 76 R CB 0.896 31.224 30.300 0.047 0.000 1.160 76 R HN 0.909 nan 8.270 nan 0.000 0.491 77 G N 1.577 110.409 108.800 0.054 0.000 2.662 77 G HA2 -0.220 3.755 3.960 0.024 0.000 0.686 77 G HA3 -0.220 3.755 3.960 0.024 0.000 0.686 77 G C 0.509 175.426 174.900 0.029 0.000 1.271 77 G CA -0.349 44.780 45.100 0.049 0.000 0.816 77 G HN 0.602 nan 8.290 nan 0.000 0.608 78 I N 0.060 120.587 120.570 -0.072 0.000 2.567 78 I HA -0.017 4.167 4.170 0.024 0.000 0.257 78 I C 2.306 178.352 176.117 -0.119 0.000 1.184 78 I CA 1.579 62.815 61.300 -0.107 0.000 1.451 78 I CB -0.207 37.673 38.000 -0.201 0.000 1.089 78 I HN 0.492 nan 8.210 nan 0.000 0.441 79 F N 0.948 120.966 119.950 0.113 0.000 2.128 79 F HA -0.166 4.375 4.527 0.024 0.000 0.295 79 F C 2.315 178.173 175.800 0.097 0.000 1.100 79 F CA 1.137 59.197 58.000 0.101 0.000 1.260 79 F CB -1.006 38.042 39.000 0.080 0.000 1.009 79 F HN 0.091 nan 8.300 nan 0.000 0.476 80 D N 0.455 121.010 120.400 0.258 0.000 2.123 80 D HA -0.157 4.497 4.640 0.024 0.000 0.196 80 D C 2.142 178.539 176.300 0.162 0.000 0.992 80 D CA 1.252 55.362 54.000 0.184 0.000 0.833 80 D CB -0.311 40.572 40.800 0.139 0.000 0.954 80 D HN 0.253 nan 8.370 nan 0.000 0.455 81 K N 0.245 120.726 120.400 0.136 0.000 2.063 81 K HA -0.080 4.254 4.320 0.024 0.000 0.208 81 K C 2.356 179.025 176.600 0.115 0.000 1.048 81 K CA 0.613 56.971 56.287 0.118 0.000 0.928 81 K CB -0.146 32.424 32.500 0.117 0.000 0.713 81 K HN 0.140 nan 8.250 nan 0.000 0.442 82 L N 0.982 122.287 121.223 0.136 0.000 2.046 82 L HA -0.217 4.138 4.340 0.024 0.000 0.208 82 L C 1.830 178.765 176.870 0.108 0.000 1.077 82 L CA 1.077 55.992 54.840 0.125 0.000 0.747 82 L CB -0.437 41.731 42.059 0.182 0.000 0.896 82 L HN 0.184 nan 8.230 nan 0.000 0.432 83 D N 0.002 120.493 120.400 0.150 0.000 2.182 83 D HA -0.181 4.474 4.640 0.024 0.000 0.201 83 D C 1.715 178.108 176.300 0.154 0.000 0.986 83 D CA 1.183 55.278 54.000 0.158 0.000 0.847 83 D CB -0.106 40.814 40.800 0.200 0.000 0.942 83 D HN 0.320 nan 8.370 nan 0.000 0.467 84 D N -0.841 119.646 120.400 0.145 0.000 2.183 84 D HA -0.025 4.630 4.640 0.024 0.000 0.205 84 D C 2.054 178.343 176.300 -0.017 0.000 0.962 84 D CA 0.271 54.333 54.000 0.103 0.000 0.849 84 D CB -0.458 40.428 40.800 0.144 0.000 0.978 84 D HN 0.192 nan 8.370 nan 0.000 0.488 85 C N 1.158 120.453 119.300 -0.008 0.000 2.419 85 C HA 0.007 4.482 4.460 0.024 0.000 0.281 85 C C 2.805 177.749 174.990 -0.076 0.000 1.336 85 C CA 0.687 59.673 59.018 -0.054 0.000 1.770 85 C CB -0.948 26.767 27.740 -0.041 0.000 1.929 85 C HN 0.343 nan 8.230 nan 0.000 0.509 86 A N 0.335 123.123 122.820 -0.053 0.000 1.933 86 A HA -0.077 4.258 4.320 0.024 0.000 0.218 86 A C 2.253 179.785 177.584 -0.086 0.000 1.175 86 A CA 1.980 53.981 52.037 -0.061 0.000 0.628 86 A CB -0.593 18.392 19.000 -0.024 0.000 0.814 86 A HN 0.371 nan 8.150 nan 0.000 0.444 87 V N 0.521 120.347 119.914 -0.147 0.000 2.255 87 V HA -0.310 3.825 4.120 0.024 0.000 0.247 87 V C 2.428 178.431 176.094 -0.151 0.000 1.051 87 V CA 2.187 64.362 62.300 -0.209 0.000 1.018 87 V CB -0.842 30.735 31.823 -0.411 0.000 0.641 87 V HN 0.602 nan 8.190 nan 0.000 0.445 88 I N 0.032 120.505 120.570 -0.161 0.000 2.163 88 I HA -0.322 3.863 4.170 0.024 0.000 0.243 88 I C 2.663 178.722 176.117 -0.095 0.000 1.085 88 I CA 2.037 63.252 61.300 -0.142 0.000 1.347 88 I CB -0.543 37.371 38.000 -0.144 0.000 1.044 88 I HN 0.357 nan 8.210 nan 0.000 0.408 89 Q N 1.325 121.071 119.800 -0.090 0.000 2.050 89 Q HA -0.269 4.086 4.340 0.024 0.000 0.202 89 Q C 2.151 178.122 176.000 -0.048 0.000 0.980 89 Q CA 1.970 57.727 55.803 -0.077 0.000 0.840 89 Q CB -0.469 28.207 28.738 -0.103 0.000 0.898 89 Q HN 0.532 nan 8.270 nan 0.000 0.424 90 Q N -0.521 119.257 119.800 -0.036 0.000 2.045 90 Q HA -0.168 4.187 4.340 0.024 0.000 0.206 90 Q C 2.004 178.001 176.000 -0.005 0.000 0.991 90 Q CA 1.961 57.765 55.803 0.002 0.000 0.851 90 Q CB -0.183 28.574 28.738 0.031 0.000 0.911 90 Q HN 0.545 nan 8.270 nan 0.000 0.418 91 L N -0.195 121.015 121.223 -0.023 0.000 2.240 91 L HA -0.054 4.300 4.340 0.024 0.000 0.211 91 L C 2.514 179.375 176.870 -0.015 0.000 1.106 91 L CA 1.453 56.282 54.840 -0.017 0.000 0.793 91 L CB -0.332 41.715 42.059 -0.020 0.000 0.927 91 L HN 0.442 nan 8.230 nan 0.000 0.446 92 T N -5.210 109.332 114.554 -0.020 0.000 3.015 92 T HA 0.066 4.430 4.350 0.024 0.000 0.250 92 T C 1.162 175.880 174.700 0.030 0.000 1.057 92 T CA -0.376 61.723 62.100 -0.002 0.000 1.066 92 T CB 0.250 69.111 68.868 -0.013 0.000 0.959 92 T HN 0.088 nan 8.240 nan 0.000 0.488 93 R N 0.420 120.935 120.500 0.025 0.000 3.863 93 R HA -0.162 4.192 4.340 0.024 0.000 0.313 93 R C 0.888 177.278 176.300 0.151 0.000 1.202 93 R CA 0.894 57.029 56.100 0.058 0.000 0.852 93 R CB -2.437 27.910 30.300 0.079 0.000 1.292 93 R HN 0.721 nan 8.270 nan 0.000 0.519 94 A N -0.380 122.513 122.820 0.122 0.000 2.431 94 A HA 0.165 4.500 4.320 0.024 0.000 0.239 94 A C 0.907 178.579 177.584 0.146 0.000 1.230 94 A CA 0.846 53.017 52.037 0.224 0.000 0.928 94 A CB 0.464 19.550 19.000 0.144 0.000 1.006 94 A HN 0.297 nan 8.150 nan 0.000 0.520 95 T N -2.586 111.969 114.554 0.001 0.000 3.630 95 T HA 0.331 4.696 4.350 0.024 0.000 0.238 95 T C -1.941 172.656 174.700 -0.171 0.000 1.195 95 T CA -0.962 61.096 62.100 -0.071 0.000 1.433 95 T CB 0.885 69.714 68.868 -0.065 0.000 0.940 95 T HN 0.107 nan 8.240 nan 0.000 0.641 96 P HA 0.016 nan 4.420 nan 0.000 0.234 96 P C -0.223 176.898 177.300 -0.299 0.000 1.167 96 P CA 0.311 63.198 63.100 -0.355 0.000 0.763 96 P CB -0.015 31.327 31.700 -0.596 0.000 0.835 97 N N -0.902 117.653 118.700 -0.242 0.000 2.284 97 N HA 0.383 5.137 4.740 0.024 0.000 0.300 97 N C -1.282 174.139 175.510 -0.149 0.000 1.047 97 N CA -0.857 52.069 53.050 -0.206 0.000 0.821 97 N CB 2.562 40.960 38.487 -0.148 0.000 1.337 97 N HN -0.317 nan 8.380 nan 0.000 0.482 98 V N 0.951 120.769 119.914 -0.160 0.000 2.483 98 V HA 0.422 4.557 4.120 0.024 0.000 0.295 98 V C -0.143 176.014 176.094 0.105 0.000 1.035 98 V CA -0.590 61.681 62.300 -0.049 0.000 0.896 98 V CB 1.662 33.455 31.823 -0.050 0.000 0.986 98 V HN 0.625 nan 8.190 nan 0.000 0.447 99 S N 4.820 120.585 115.700 0.110 0.000 2.429 99 S HA 0.671 5.155 4.470 0.024 0.000 0.302 99 S C -0.475 174.354 174.600 0.380 0.000 1.115 99 S CA -0.542 57.790 58.200 0.219 0.000 1.095 99 S CB 0.191 63.496 63.200 0.174 0.000 0.987 99 S HN 0.522 nan 8.310 nan 0.000 0.474 100 L N 4.187 125.642 121.223 0.386 0.000 2.416 100 L HA 0.534 4.888 4.340 0.024 0.000 0.262 100 L C 0.104 177.221 176.870 0.413 0.000 1.093 100 L CA -0.859 54.226 54.840 0.408 0.000 0.801 100 L CB 0.832 43.032 42.059 0.235 0.000 1.191 100 L HN 0.604 nan 8.230 nan 0.000 0.459 101 H N 2.666 121.924 119.070 0.313 0.000 2.744 101 H HA 0.432 5.002 4.556 0.024 0.000 0.339 101 H C -1.124 174.214 175.328 0.018 0.000 1.004 101 H CA -0.553 55.541 56.048 0.075 0.000 1.257 101 H CB 1.634 31.341 29.762 -0.091 0.000 1.552 101 H HN 0.227 nan 8.280 nan 0.000 0.522 102 I N 6.839 127.454 120.570 0.075 0.000 2.437 102 I HA 0.196 4.381 4.170 0.024 0.000 0.298 102 I C -1.550 174.602 176.117 0.059 0.000 0.984 102 I CA -2.601 58.750 61.300 0.084 0.000 1.214 102 I CB 1.695 39.714 38.000 0.031 0.000 1.365 102 I HN 0.449 nan 8.210 nan 0.000 0.469 103 P HA -0.046 nan 4.420 nan 0.000 0.249 103 P C 1.206 178.615 177.300 0.182 0.000 1.229 103 P CA 0.515 63.668 63.100 0.089 0.000 0.788 103 P CB 0.208 31.949 31.700 0.069 0.000 1.072 104 W N 2.040 123.382 121.300 0.071 0.000 2.304 104 W HA -0.140 4.535 4.660 0.024 0.000 0.315 104 W C 0.858 177.411 176.519 0.057 0.000 1.233 104 W CA 1.266 58.642 57.345 0.051 0.000 1.261 104 W CB -1.712 27.774 29.460 0.043 0.000 1.150 104 W HN 0.118 nan 8.180 nan 0.000 0.494 105 D N 0.196 120.784 120.400 0.312 0.000 2.587 105 D HA 0.033 4.688 4.640 0.024 0.000 0.233 105 D C 0.272 176.604 176.300 0.054 0.000 1.213 105 D CA 0.020 54.116 54.000 0.160 0.000 0.827 105 D CB -0.354 40.561 40.800 0.190 0.000 1.006 105 D HN 0.254 nan 8.370 nan 0.000 0.490 106 K N 0.287 120.726 120.400 0.065 0.000 2.350 106 K HA 0.557 4.892 4.320 0.024 0.000 0.279 106 K C -0.183 176.410 176.600 -0.011 0.000 1.027 106 K CA -0.427 55.875 56.287 0.025 0.000 0.969 106 K CB 1.342 33.870 32.500 0.047 0.000 0.954 106 K HN -0.058 nan 8.250 nan 0.000 0.474 107 A N 2.261 125.066 122.820 -0.025 0.000 2.586 107 A HA 0.201 4.536 4.320 0.024 0.000 0.291 107 A C -1.708 175.893 177.584 0.027 0.000 1.062 107 A CA -0.974 51.060 52.037 -0.006 0.000 0.666 107 A CB 1.035 19.957 19.000 -0.131 0.000 1.281 107 A HN 0.874 nan 8.150 nan 0.000 0.421 108 D N 1.401 121.854 120.400 0.088 0.000 2.502 108 D HA 0.263 4.917 4.640 0.024 0.000 0.249 108 D C -1.393 174.937 176.300 0.050 0.000 1.188 108 D CA -0.444 53.597 54.000 0.070 0.000 0.890 108 D CB 0.792 41.648 40.800 0.093 0.000 1.140 108 D HN 0.134 nan 8.370 nan 0.000 0.505 109 P HA -0.247 nan 4.420 nan 0.000 0.217 109 P C 0.916 178.218 177.300 0.002 0.000 1.162 109 P CA 1.794 64.877 63.100 -0.027 0.000 0.901 109 P CB 0.128 31.810 31.700 -0.030 0.000 0.793 110 K N -0.380 120.036 120.400 0.027 0.000 2.063 110 K HA -0.203 4.131 4.320 0.024 0.000 0.208 110 K C 2.136 178.782 176.600 0.078 0.000 1.048 110 K CA 1.461 57.775 56.287 0.044 0.000 0.928 110 K CB -0.436 32.086 32.500 0.037 0.000 0.713 110 K HN 0.304 nan 8.250 nan 0.000 0.442 111 E N 0.853 121.119 120.200 0.109 0.000 2.106 111 E HA -0.124 4.240 4.350 0.024 0.000 0.192 111 E C 2.134 178.893 176.600 0.266 0.000 0.984 111 E CA 0.637 57.143 56.400 0.176 0.000 0.806 111 E CB 0.010 29.857 29.700 0.246 0.000 0.750 111 E HN 0.235 nan 8.360 nan 0.000 0.458 112 L N 0.724 122.068 121.223 0.202 0.000 1.994 112 L HA -0.227 4.128 4.340 0.024 0.000 0.208 112 L C 2.580 179.587 176.870 0.230 0.000 1.071 112 L CA 1.181 56.117 54.840 0.160 0.000 0.745 112 L CB -0.329 41.658 42.059 -0.120 0.000 0.892 112 L HN 0.029 nan 8.230 nan 0.000 0.431 113 K N 0.361 120.840 120.400 0.131 0.000 2.032 113 K HA -0.169 4.165 4.320 0.024 0.000 0.209 113 K C 1.984 178.721 176.600 0.228 0.000 1.048 113 K CA 1.758 58.188 56.287 0.239 0.000 0.927 113 K CB -0.505 32.070 32.500 0.124 0.000 0.712 113 K HN 0.281 nan 8.250 nan 0.000 0.441 114 A N 0.485 123.399 122.820 0.157 0.000 1.908 114 A HA -0.182 4.153 4.320 0.024 0.000 0.218 114 A C 2.200 179.859 177.584 0.126 0.000 1.181 114 A CA 1.982 54.087 52.037 0.113 0.000 0.627 114 A CB -0.588 18.459 19.000 0.079 0.000 0.818 114 A HN 0.276 nan 8.150 nan 0.000 0.445 115 R N -0.052 120.563 120.500 0.191 0.000 2.081 115 R HA -0.050 4.305 4.340 0.024 0.000 0.235 115 R C 2.205 178.606 176.300 0.168 0.000 1.131 115 R CA 1.819 58.038 56.100 0.198 0.000 0.960 115 R CB -1.419 29.091 30.300 0.350 0.000 0.856 115 R HN 0.420 nan 8.270 nan 0.000 0.436 116 G N 0.217 109.162 108.800 0.241 0.000 2.421 116 G HA2 -0.248 3.726 3.960 0.024 0.000 0.216 116 G HA3 -0.248 3.726 3.960 0.024 0.000 0.216 116 G C 0.996 175.887 174.900 -0.015 0.000 1.171 116 G CA 0.998 46.139 45.100 0.068 0.000 0.775 116 G HN 0.330 nan 8.290 nan 0.000 0.543 117 D N 1.138 121.566 120.400 0.046 0.000 2.123 117 D HA -0.062 4.592 4.640 0.024 0.000 0.196 117 D C 2.766 179.049 176.300 -0.029 0.000 0.992 117 D CA 1.273 55.275 54.000 0.003 0.000 0.833 117 D CB -0.479 40.340 40.800 0.032 0.000 0.954 117 D HN 0.326 nan 8.370 nan 0.000 0.455 118 A N 0.227 123.038 122.820 -0.014 0.000 2.015 118 A HA -0.047 4.288 4.320 0.024 0.000 0.219 118 A C 2.230 179.761 177.584 -0.087 0.000 1.163 118 A CA 0.714 52.721 52.037 -0.049 0.000 0.646 118 A CB -0.462 18.522 19.000 -0.026 0.000 0.806 118 A HN 0.220 nan 8.150 nan 0.000 0.448 119 L N -1.719 119.465 121.223 -0.064 0.000 2.529 119 L HA 0.232 4.586 4.340 0.024 0.000 0.223 119 L C 1.516 178.323 176.870 -0.105 0.000 1.113 119 L CA 0.551 55.343 54.840 -0.080 0.000 0.861 119 L CB 0.013 42.050 42.059 -0.038 0.000 1.012 119 L HN 0.546 nan 8.230 nan 0.000 0.461 120 G N 0.957 109.690 108.800 -0.112 0.000 2.165 120 G HA2 -0.230 3.745 3.960 0.024 0.000 0.226 120 G HA3 -0.230 3.745 3.960 0.024 0.000 0.226 120 G C -0.231 174.574 174.900 -0.158 0.000 1.035 120 G CA -0.231 44.799 45.100 -0.118 0.000 0.744 120 G HN 0.189 nan 8.290 nan 0.000 0.501 121 L N -0.358 120.745 121.223 -0.199 0.000 2.354 121 L HA 0.843 5.198 4.340 0.024 0.000 0.269 121 L C 0.927 177.534 176.870 -0.438 0.000 1.005 121 L CA -0.579 54.079 54.840 -0.303 0.000 0.819 121 L CB 2.072 43.943 42.059 -0.314 0.000 1.311 121 L HN 0.236 nan 8.230 nan 0.000 0.423 122 G N 0.483 109.003 108.800 -0.467 0.000 2.820 122 G HA2 0.745 4.720 3.960 0.024 0.000 0.291 122 G HA3 0.745 4.720 3.960 0.024 0.000 0.291 122 G C -1.524 172.960 174.900 -0.694 0.000 1.323 122 G CA -0.436 44.386 45.100 -0.463 0.000 1.055 122 G HN 0.284 nan 8.290 nan 0.000 0.520 123 F N -0.643 119.290 119.950 -0.028 0.000 2.507 123 F HA 0.408 4.950 4.527 0.024 0.000 0.325 123 F C 0.231 176.010 175.800 -0.034 0.000 1.116 123 F CA -0.593 57.400 58.000 -0.013 0.000 0.930 123 F CB 2.485 41.492 39.000 0.012 0.000 1.146 123 F HN 0.490 nan 8.300 nan 0.000 0.447 124 D N 1.034 121.516 120.400 0.137 0.000 2.446 124 D HA 0.641 5.296 4.640 0.024 0.000 0.288 124 D C -0.293 176.041 176.300 0.057 0.000 1.195 124 D CA -0.240 53.797 54.000 0.061 0.000 1.095 124 D CB 0.690 41.522 40.800 0.054 0.000 1.153 124 D HN 0.623 nan 8.370 nan 0.000 0.568 125 A N 0.390 123.250 122.820 0.066 0.000 2.531 125 A HA 0.243 4.577 4.320 0.024 0.000 0.236 125 A C 0.008 177.661 177.584 0.114 0.000 1.062 125 A CA 0.059 52.131 52.037 0.059 0.000 0.760 125 A CB -0.067 19.066 19.000 0.221 0.000 0.995 125 A HN 0.431 nan 8.150 nan 0.000 0.501 126 M N 1.998 121.645 119.600 0.078 0.000 2.228 126 M HA 0.228 4.723 4.480 0.024 0.000 0.326 126 M C 0.007 176.351 176.300 0.073 0.000 1.122 126 M CA 0.088 55.450 55.300 0.102 0.000 1.161 126 M CB 0.215 32.893 32.600 0.129 0.000 1.437 126 M HN 0.661 nan 8.290 nan 0.000 0.465 127 N N 0.896 119.568 118.700 -0.047 0.000 2.461 127 N HA 0.280 5.035 4.740 0.024 0.000 0.284 127 N C -0.899 174.354 175.510 -0.429 0.000 1.049 127 N CA -0.201 52.688 53.050 -0.267 0.000 0.889 127 N CB 1.719 39.875 38.487 -0.552 0.000 1.365 127 N HN 0.629 nan 8.380 nan 0.000 0.499 128 S N 1.649 117.236 115.700 -0.188 0.000 2.614 128 S HA 0.316 4.801 4.470 0.024 0.000 0.265 128 S C 0.097 174.683 174.600 -0.024 0.000 1.303 128 S CA -0.638 57.545 58.200 -0.029 0.000 1.000 128 S CB 1.401 64.630 63.200 0.047 0.000 0.935 128 S HN 0.561 nan 8.310 nan 0.000 0.551 129 N N 0.568 119.277 118.700 0.015 0.000 2.609 129 N HA 0.252 5.007 4.740 0.024 0.000 0.268 129 N C -0.760 174.372 175.510 -0.631 0.000 1.106 129 N CA -0.352 52.414 53.050 -0.473 0.000 0.823 129 N CB 1.351 39.398 38.487 -0.733 0.000 1.263 129 N HN 0.860 nan 8.380 nan 0.000 0.533 130 T N 0.092 114.320 114.554 -0.543 0.000 3.487 130 T HA 0.228 4.592 4.350 0.024 0.000 0.287 130 T C 0.414 174.837 174.700 -0.462 0.000 1.004 130 T CA -0.493 61.204 62.100 -0.671 0.000 0.977 130 T CB -1.230 67.094 68.868 -0.905 0.000 1.180 130 T HN 0.248 nan 8.240 nan 0.000 0.490 131 F N 0.284 120.130 119.950 -0.173 0.000 2.682 131 F HA 0.632 5.174 4.527 0.025 0.000 0.308 131 F C 0.218 176.029 175.800 0.018 0.000 1.093 131 F CA -0.926 56.998 58.000 -0.126 0.000 1.244 131 F CB -0.127 38.776 39.000 -0.163 0.000 1.052 131 F HN 0.315 nan 8.300 nan 0.000 0.573 132 S N -0.943 114.681 115.700 -0.127 0.000 2.579 132 S HA 0.534 5.018 4.470 0.024 0.000 0.272 132 S C -1.602 172.988 174.600 -0.017 0.000 1.141 132 S CA -0.896 57.300 58.200 -0.006 0.000 0.843 132 S CB 2.272 65.466 63.200 -0.012 0.000 1.122 132 S HN 0.017 nan 8.310 nan 0.000 0.468 133 D N 1.166 121.550 120.400 -0.027 0.000 2.177 133 D HA 0.689 5.344 4.640 0.024 0.000 0.247 133 D C -0.003 176.242 176.300 -0.092 0.000 1.063 133 D CA -0.050 53.881 54.000 -0.114 0.000 0.867 133 D CB 1.755 42.474 40.800 -0.135 0.000 1.168 133 D HN 0.840 nan 8.370 nan 0.000 0.445 134 A N 2.660 125.405 122.820 -0.126 0.000 2.294 134 A HA 0.669 5.004 4.320 0.024 0.000 0.330 134 A C -2.386 175.153 177.584 -0.075 0.000 1.133 134 A CA -1.389 50.602 52.037 -0.075 0.000 0.836 134 A CB 0.347 19.300 19.000 -0.078 0.000 1.190 134 A HN 0.317 nan 8.150 nan 0.000 0.492 135 P HA 0.315 nan 4.420 nan 0.000 0.268 135 P C 0.980 178.247 177.300 -0.055 0.000 1.205 135 P CA 1.775 64.849 63.100 -0.042 0.000 0.771 135 P CB 0.706 32.395 31.700 -0.019 0.000 0.858 136 G N 1.363 110.124 108.800 -0.066 0.000 2.212 136 G HA2 -0.329 3.646 3.960 0.024 0.000 0.266 136 G HA3 -0.329 3.646 3.960 0.024 0.000 0.266 136 G C 0.388 175.227 174.900 -0.102 0.000 0.978 136 G CA 0.061 45.118 45.100 -0.072 0.000 0.632 136 G HN 0.669 nan 8.290 nan 0.000 0.537 137 Q N 0.331 120.055 119.800 -0.127 0.000 2.283 137 Q HA 0.455 4.810 4.340 0.024 0.000 0.301 137 Q C 1.768 177.640 176.000 -0.214 0.000 1.063 137 Q CA 0.674 56.371 55.803 -0.177 0.000 0.952 137 Q CB 0.613 29.204 28.738 -0.246 0.000 1.166 137 Q HN 0.748 nan 8.270 nan 0.000 0.381 138 A N 4.470 127.149 122.820 -0.235 0.000 1.929 138 A HA -0.062 4.272 4.320 0.024 0.000 0.216 138 A C -0.173 177.015 177.584 -0.660 0.000 1.176 138 A CA 1.057 52.854 52.037 -0.400 0.000 0.628 138 A CB -0.074 18.696 19.000 -0.384 0.000 0.816 138 A HN 0.851 nan 8.150 nan 0.000 0.444 139 H N -1.379 117.559 119.070 -0.220 0.000 2.589 139 H HA 0.518 5.089 4.556 0.024 0.000 0.351 139 H C -0.309 174.777 175.328 -0.404 0.000 1.074 139 H CA -0.207 55.692 56.048 -0.249 0.000 1.203 139 H CB 1.591 31.221 29.762 -0.221 0.000 1.558 139 H HN 0.160 nan 8.280 nan 0.000 0.522 140 S N 1.544 117.132 115.700 -0.186 0.000 2.580 140 S HA 0.064 4.549 4.470 0.024 0.000 0.274 140 S C -0.015 174.512 174.600 -0.122 0.000 1.329 140 S CA -0.395 57.670 58.200 -0.226 0.000 1.036 140 S CB 0.364 63.505 63.200 -0.098 0.000 0.919 140 S HN 0.585 nan 8.310 nan 0.000 0.515 141 Y N 2.666 122.955 120.300 -0.019 0.000 2.468 141 Y HA 0.293 4.857 4.550 0.025 0.000 0.268 141 Y C 1.848 177.756 175.900 0.013 0.000 1.177 141 Y CA -0.527 57.586 58.100 0.022 0.000 1.265 141 Y CB -0.567 37.871 38.460 -0.037 0.000 1.103 141 Y HN 0.742 nan 8.280 nan 0.000 0.522 142 K N 0.217 120.638 120.400 0.036 0.000 2.077 142 K HA -0.251 4.084 4.320 0.024 0.000 0.213 142 K C 0.366 176.833 176.600 -0.221 0.000 1.051 142 K CA 2.154 58.320 56.287 -0.201 0.000 0.929 142 K CB -0.272 31.925 32.500 -0.504 0.000 0.715 142 K HN 0.296 nan 8.250 nan 0.000 0.451 143 Y N -0.168 120.243 120.300 0.186 0.000 2.532 143 Y HA 0.331 4.895 4.550 0.024 0.000 0.283 143 Y C 0.746 176.664 175.900 0.030 0.000 1.181 143 Y CA 0.202 58.333 58.100 0.051 0.000 1.256 143 Y CB 0.792 39.195 38.460 -0.095 0.000 1.112 143 Y HN 0.361 nan 8.280 nan 0.000 0.521 144 G N -0.725 108.249 108.800 0.289 0.000 2.343 144 G HA2 0.202 4.177 3.960 0.024 0.000 0.465 144 G HA3 0.202 4.177 3.960 0.024 0.000 0.465 144 G C -0.003 175.076 174.900 0.297 0.000 1.282 144 G CA -0.246 44.986 45.100 0.221 0.000 0.996 144 G HN 0.310 nan 8.290 nan 0.000 0.521 145 S N -1.417 114.335 115.700 0.086 0.000 4.406 145 S HA 0.347 4.832 4.470 0.024 0.000 0.160 145 S C 2.005 176.604 174.600 -0.002 0.000 0.981 145 S CA 0.555 58.689 58.200 -0.110 0.000 1.170 145 S CB -0.219 62.555 63.200 -0.710 0.000 1.909 145 S HN 0.940 nan 8.310 nan 0.000 0.836 146 L N 2.826 124.016 121.223 -0.054 0.000 2.261 146 L HA 0.015 4.370 4.340 0.024 0.000 0.216 146 L C 2.207 179.124 176.870 0.078 0.000 1.114 146 L CA 1.579 56.413 54.840 -0.011 0.000 0.777 146 L CB -0.606 41.419 42.059 -0.055 0.000 0.910 146 L HN 0.713 nan 8.230 nan 0.000 0.440 147 S N -3.300 112.490 115.700 0.149 0.000 2.578 147 S HA 0.048 4.533 4.470 0.024 0.000 0.231 147 S C 0.716 175.408 174.600 0.154 0.000 0.994 147 S CA -0.597 57.705 58.200 0.170 0.000 0.956 147 S CB -0.313 63.010 63.200 0.206 0.000 0.870 147 S HN 0.308 nan 8.310 nan 0.000 0.494 148 H N 2.864 121.978 119.070 0.073 0.000 2.948 148 H HA 0.042 4.613 4.556 0.024 0.000 0.351 148 H C 1.678 177.041 175.328 0.059 0.000 1.079 148 H CA 1.696 57.797 56.048 0.089 0.000 1.407 148 H CB 1.412 31.241 29.762 0.113 0.000 1.373 148 H HN 0.449 nan 8.280 nan 0.000 0.605 149 T N 0.685 115.286 114.554 0.077 0.000 2.867 149 T HA -0.138 4.227 4.350 0.024 0.000 0.268 149 T C 1.005 175.823 174.700 0.197 0.000 1.057 149 T CA 0.571 62.731 62.100 0.099 0.000 1.136 149 T CB -0.018 68.843 68.868 -0.011 0.000 0.874 149 T HN 0.573 nan 8.240 nan 0.000 0.466 150 N N 0.889 119.851 118.700 0.438 0.000 2.420 150 N HA 0.340 5.095 4.740 0.024 0.000 0.262 150 N C 1.395 176.919 175.510 0.023 0.000 1.144 150 N CA 0.197 53.346 53.050 0.165 0.000 0.952 150 N CB 1.083 39.616 38.487 0.076 0.000 1.081 150 N HN 0.326 nan 8.380 nan 0.000 0.480 151 A N 4.351 127.162 122.820 -0.015 0.000 1.892 151 A HA -0.197 4.138 4.320 0.024 0.000 0.218 151 A C 2.144 179.657 177.584 -0.118 0.000 1.188 151 A CA 2.022 54.031 52.037 -0.047 0.000 0.631 151 A CB -0.830 18.147 19.000 -0.038 0.000 0.822 151 A HN 0.814 nan 8.150 nan 0.000 0.447 152 A N -1.176 121.521 122.820 -0.205 0.000 1.940 152 A HA -0.093 4.242 4.320 0.024 0.000 0.219 152 A C 2.283 179.583 177.584 -0.474 0.000 1.176 152 A CA 2.320 54.146 52.037 -0.352 0.000 0.631 152 A CB -1.196 17.504 19.000 -0.499 0.000 0.814 152 A HN 0.461 nan 8.150 nan 0.000 0.446 153 T N -0.419 113.847 114.554 -0.480 0.000 2.777 153 T HA -0.101 4.263 4.350 0.024 0.000 0.266 153 T C 2.044 176.700 174.700 -0.073 0.000 1.040 153 T CA 1.350 63.254 62.100 -0.327 0.000 1.141 153 T CB -0.207 68.348 68.868 -0.522 0.000 0.868 153 T HN 0.518 nan 8.240 nan 0.000 0.444 154 R N 1.091 121.555 120.500 -0.060 0.000 2.081 154 R HA 0.051 4.405 4.340 0.024 0.000 0.235 154 R C 2.862 179.148 176.300 -0.023 0.000 1.131 154 R CA 1.249 57.344 56.100 -0.009 0.000 0.960 154 R CB -0.528 29.771 30.300 -0.002 0.000 0.856 154 R HN 0.361 nan 8.270 nan 0.000 0.436 155 A N 1.278 124.068 122.820 -0.049 0.000 1.908 155 A HA -0.264 4.070 4.320 0.024 0.000 0.218 155 A C 2.142 179.723 177.584 -0.005 0.000 1.181 155 A CA 1.541 53.555 52.037 -0.038 0.000 0.627 155 A CB -0.584 18.383 19.000 -0.056 0.000 0.818 155 A HN 0.401 nan 8.150 nan 0.000 0.445 156 Q N -0.568 119.239 119.800 0.011 0.000 2.124 156 Q HA -0.131 4.224 4.340 0.024 0.000 0.202 156 Q C 2.166 178.250 176.000 0.140 0.000 0.977 156 Q CA 1.584 57.436 55.803 0.081 0.000 0.850 156 Q CB -0.336 28.470 28.738 0.113 0.000 0.901 156 Q HN 0.601 nan 8.270 nan 0.000 0.429 157 A N 0.031 122.933 122.820 0.137 0.000 1.902 157 A HA -0.120 4.215 4.320 0.024 0.000 0.217 157 A C 2.216 179.825 177.584 0.042 0.000 1.181 157 A CA 1.454 53.535 52.037 0.072 0.000 0.623 157 A CB -0.746 18.209 19.000 -0.075 0.000 0.818 157 A HN 0.301 nan 8.150 nan 0.000 0.443 158 V N 0.120 120.036 119.914 0.004 0.000 2.295 158 V HA -0.233 3.902 4.120 0.024 0.000 0.246 158 V C 2.660 178.745 176.094 -0.016 0.000 1.049 158 V CA 2.456 64.740 62.300 -0.026 0.000 1.024 158 V CB -0.644 31.152 31.823 -0.045 0.000 0.648 158 V HN 0.716 nan 8.190 nan 0.000 0.447 159 E N -0.162 120.042 120.200 0.006 0.000 2.118 159 E HA -0.268 4.097 4.350 0.024 0.000 0.195 159 E C 2.186 178.788 176.600 0.004 0.000 0.992 159 E CA 1.742 58.141 56.400 -0.003 0.000 0.804 159 E CB -0.507 29.201 29.700 0.013 0.000 0.741 159 E HN 0.756 nan 8.360 nan 0.000 0.458 160 H N -0.006 119.049 119.070 -0.025 0.000 2.357 160 H HA -0.043 4.528 4.556 0.024 0.000 0.301 160 H C 1.652 176.949 175.328 -0.053 0.000 1.082 160 H CA 1.554 57.585 56.048 -0.029 0.000 1.342 160 H CB 0.056 29.815 29.762 -0.005 0.000 1.389 160 H HN 0.190 nan 8.280 nan 0.000 0.511 161 N N 0.774 119.391 118.700 -0.138 0.000 2.166 161 N HA -0.120 4.635 4.740 0.024 0.000 0.186 161 N C 2.353 177.745 175.510 -0.196 0.000 1.019 161 N CA 0.812 53.753 53.050 -0.181 0.000 0.856 161 N CB -0.051 38.393 38.487 -0.072 0.000 0.993 161 N HN 0.387 nan 8.380 nan 0.000 0.426 162 L N 1.544 122.671 121.223 -0.160 0.000 2.046 162 L HA -0.164 4.191 4.340 0.024 0.000 0.208 162 L C 2.100 178.853 176.870 -0.196 0.000 1.077 162 L CA 1.288 56.026 54.840 -0.169 0.000 0.747 162 L CB -0.422 41.559 42.059 -0.130 0.000 0.896 162 L HN 0.177 nan 8.230 nan 0.000 0.432 163 E N -0.809 119.273 120.200 -0.196 0.000 2.153 163 E HA -0.220 4.145 4.350 0.024 0.000 0.194 163 E C 2.282 178.758 176.600 -0.205 0.000 0.988 163 E CA 1.348 57.637 56.400 -0.184 0.000 0.811 163 E CB -0.239 29.365 29.700 -0.160 0.000 0.746 163 E HN 0.532 nan 8.360 nan 0.000 0.466 164 C N 0.851 119.989 119.300 -0.270 0.000 2.422 164 C HA -0.088 4.387 4.460 0.024 0.000 0.279 164 C C 2.495 177.435 174.990 -0.083 0.000 1.305 164 C CA 0.166 59.070 59.018 -0.190 0.000 1.757 164 C CB -0.657 26.954 27.740 -0.214 0.000 1.962 164 C HN 0.431 nan 8.230 nan 0.000 0.499 165 I N 0.728 121.196 120.570 -0.171 0.000 2.233 165 I HA -0.098 4.087 4.170 0.024 0.000 0.243 165 I C 2.529 178.449 176.117 -0.329 0.000 1.093 165 I CA 1.451 62.535 61.300 -0.360 0.000 1.380 165 I CB -1.132 36.522 38.000 -0.577 0.000 1.067 165 I HN 0.353 nan 8.210 nan 0.000 0.413 166 E N 0.909 120.961 120.200 -0.246 0.000 2.118 166 E HA -0.188 4.177 4.350 0.024 0.000 0.195 166 E C 2.233 178.773 176.600 -0.100 0.000 0.992 166 E CA 1.117 57.410 56.400 -0.178 0.000 0.804 166 E CB -0.175 29.439 29.700 -0.144 0.000 0.741 166 E HN 0.388 nan 8.360 nan 0.000 0.458 167 I N 0.448 120.973 120.570 -0.076 0.000 2.252 167 I HA -0.125 4.060 4.170 0.024 0.000 0.245 167 I C 2.437 178.552 176.117 -0.003 0.000 1.102 167 I CA 1.336 62.607 61.300 -0.048 0.000 1.385 167 I CB -1.723 36.244 38.000 -0.055 0.000 1.064 167 I HN 0.069 nan 8.210 nan 0.000 0.414 168 G N 1.255 110.112 108.800 0.095 0.000 2.421 168 G HA2 -0.249 3.726 3.960 0.024 0.000 0.216 168 G HA3 -0.249 3.726 3.960 0.024 0.000 0.216 168 G C 1.767 176.863 174.900 0.327 0.000 1.171 168 G CA 0.515 45.779 45.100 0.273 0.000 0.775 168 G HN 0.347 nan 8.290 nan 0.000 0.543 169 K N 0.686 121.248 120.400 0.271 0.000 2.152 169 K HA 0.002 4.336 4.320 0.024 0.000 0.206 169 K C 2.678 179.341 176.600 0.105 0.000 1.048 169 K CA 1.072 57.476 56.287 0.196 0.000 0.933 169 K CB -0.172 32.295 32.500 -0.055 0.000 0.721 169 K HN 0.297 nan 8.250 nan 0.000 0.447 170 A N 1.187 124.032 122.820 0.042 0.000 2.169 170 A HA 0.016 4.350 4.320 0.024 0.000 0.212 170 A C 1.846 179.433 177.584 0.004 0.000 1.153 170 A CA 0.631 52.674 52.037 0.011 0.000 0.756 170 A CB -0.454 18.534 19.000 -0.019 0.000 0.813 170 A HN 0.463 nan 8.150 nan 0.000 0.471 171 I N -6.312 114.254 120.570 -0.007 0.000 4.154 171 I HA 0.552 4.737 4.170 0.024 0.000 0.334 171 I C 0.992 177.173 176.117 0.106 0.000 1.371 171 I CA 0.454 61.722 61.300 -0.052 0.000 1.110 171 I CB 0.498 38.248 38.000 -0.416 0.000 1.085 171 I HN 0.234 nan 8.210 nan 0.000 0.398 172 G N 1.491 110.364 108.800 0.121 0.000 2.144 172 G HA2 -0.256 3.719 3.960 0.024 0.000 0.218 172 G HA3 -0.256 3.719 3.960 0.024 0.000 0.218 172 G C 0.240 175.198 174.900 0.096 0.000 0.988 172 G CA 0.208 45.387 45.100 0.133 0.000 0.659 172 G HN 0.539 nan 8.290 nan 0.000 0.522 173 S N -0.446 115.310 115.700 0.093 0.000 2.603 173 S HA 0.652 5.136 4.470 0.024 0.000 0.268 173 S C 0.981 175.298 174.600 -0.472 0.000 1.317 173 S CA 0.125 58.267 58.200 -0.097 0.000 1.012 173 S CB 0.830 64.005 63.200 -0.042 0.000 0.926 173 S HN 0.183 nan 8.310 nan 0.000 0.539 174 K N 1.176 121.011 120.400 -0.942 0.000 2.533 174 K HA 0.462 4.797 4.320 0.024 0.000 0.202 174 K C -0.496 175.009 176.600 -1.824 0.000 1.096 174 K CA 0.008 55.360 56.287 -1.558 0.000 1.056 174 K CB 0.814 32.924 32.500 -0.651 0.000 0.890 174 K HN 0.595 nan 8.250 nan 0.000 0.552 175 A N 0.718 122.529 122.820 -1.682 0.000 2.608 175 A HA 0.681 5.015 4.320 0.024 0.000 0.292 175 A C -2.091 175.286 177.584 -0.346 0.000 1.066 175 A CA -0.724 50.807 52.037 -0.843 0.000 0.676 175 A CB 1.306 19.965 19.000 -0.568 0.000 1.277 175 A HN 0.081 nan 8.150 nan 0.000 0.413 176 L N 0.726 121.918 121.223 -0.050 0.000 2.376 176 L HA 0.752 5.106 4.340 0.024 0.000 0.275 176 L C -0.492 176.441 176.870 0.104 0.000 0.987 176 L CA 0.279 55.190 54.840 0.119 0.000 0.828 176 L CB 1.997 44.173 42.059 0.195 0.000 1.249 176 L HN 0.652 nan 8.230 nan 0.000 0.409 177 T N 4.408 119.077 114.554 0.192 0.000 2.799 177 T HA 0.590 4.955 4.350 0.024 0.000 0.286 177 T C -0.638 174.186 174.700 0.206 0.000 0.973 177 T CA -0.284 61.985 62.100 0.282 0.000 1.035 177 T CB 1.300 70.377 68.868 0.347 0.000 0.932 177 T HN 0.372 nan 8.240 nan 0.000 0.469 178 V N 4.393 124.445 119.914 0.230 0.000 2.326 178 V HA 0.427 4.562 4.120 0.024 0.000 0.281 178 V C -1.014 175.249 176.094 0.281 0.000 1.015 178 V CA -0.951 61.472 62.300 0.205 0.000 0.823 178 V CB 0.911 32.825 31.823 0.151 0.000 1.009 178 V HN 0.917 nan 8.190 nan 0.000 0.436 179 W N 8.507 129.883 121.300 0.126 0.000 2.538 179 W HA 0.800 5.475 4.660 0.024 0.000 0.322 179 W C -0.739 175.857 176.519 0.128 0.000 1.028 179 W CA -0.845 56.562 57.345 0.103 0.000 1.228 179 W CB 1.282 30.785 29.460 0.072 0.000 1.356 179 W HN 0.596 nan 8.180 nan 0.000 0.452 180 I N 2.831 122.905 120.570 -0.827 0.000 2.957 180 I HA 0.827 5.012 4.170 0.024 0.000 0.310 180 I C 0.904 176.260 176.117 -1.269 0.000 1.063 180 I CA -1.072 59.749 61.300 -0.798 0.000 1.033 180 I CB 2.101 39.912 38.000 -0.316 0.000 1.230 180 I HN 0.623 nan 8.210 nan 0.000 0.447 181 G N 1.174 109.475 108.800 -0.833 0.000 2.683 181 G HA2 0.012 3.987 3.960 0.024 0.000 0.213 181 G HA3 0.012 3.987 3.960 0.024 0.000 0.213 181 G C 0.070 174.775 174.900 -0.325 0.000 1.142 181 G CA -0.093 44.644 45.100 -0.606 0.000 0.793 181 G HN 0.759 nan 8.290 nan 0.000 0.534 182 D N 0.812 121.063 120.400 -0.249 0.000 3.046 182 D HA 0.361 5.015 4.640 0.024 0.000 0.213 182 D C 0.921 177.160 176.300 -0.102 0.000 1.074 182 D CA 1.868 55.797 54.000 -0.119 0.000 0.785 182 D CB 0.438 41.194 40.800 -0.072 0.000 1.160 182 D HN 0.436 nan 8.370 nan 0.000 0.524 183 G N 0.070 108.855 108.800 -0.026 0.000 2.360 183 G HA2 0.516 4.491 3.960 0.024 0.000 0.276 183 G HA3 0.516 4.491 3.960 0.024 0.000 0.276 183 G C -1.360 173.594 174.900 0.091 0.000 1.256 183 G CA -0.148 44.958 45.100 0.009 0.000 0.890 183 G HN 0.850 nan 8.290 nan 0.000 0.486 184 S N -1.174 114.614 115.700 0.148 0.000 2.588 184 S HA 0.660 5.145 4.470 0.024 0.000 0.275 184 S C -0.316 174.441 174.600 0.261 0.000 1.130 184 S CA -0.711 57.634 58.200 0.242 0.000 0.855 184 S CB 2.243 65.642 63.200 0.333 0.000 1.116 184 S HN 0.427 nan 8.310 nan 0.000 0.472 185 N N -0.405 118.447 118.700 0.253 0.000 2.250 185 N HA 0.399 5.153 4.740 0.024 0.000 0.190 185 N C -1.337 174.006 175.510 -0.279 0.000 1.116 185 N CA 0.252 53.334 53.050 0.054 0.000 0.881 185 N CB 0.036 38.512 38.487 -0.018 0.000 1.006 185 N HN 0.593 nan 8.380 nan 0.000 0.491 186 F N 0.183 120.198 119.950 0.107 0.000 2.565 186 F HA 0.476 5.017 4.527 0.025 0.000 0.313 186 F C -2.227 173.360 175.800 -0.355 0.000 1.091 186 F CA -2.547 55.382 58.000 -0.118 0.000 0.915 186 F CB 1.821 40.783 39.000 -0.064 0.000 1.208 186 F HN -0.301 nan 8.300 nan 0.000 0.453 187 P HA 0.232 nan 4.420 nan 0.000 0.268 187 P C 0.652 177.840 177.300 -0.186 0.000 1.204 187 P CA 0.998 63.727 63.100 -0.617 0.000 0.768 187 P CB 0.779 32.166 31.700 -0.521 0.000 0.842 188 G N 2.369 111.081 108.800 -0.147 0.000 2.253 188 G HA2 -0.361 3.613 3.960 0.024 0.000 0.251 188 G HA3 -0.361 3.613 3.960 0.024 0.000 0.251 188 G C 1.238 176.086 174.900 -0.086 0.000 0.998 188 G CA 0.517 45.541 45.100 -0.128 0.000 0.621 188 G HN 0.571 nan 8.290 nan 0.000 0.524 189 Q N 0.512 120.303 119.800 -0.014 0.000 2.135 189 Q HA 0.100 4.455 4.340 0.024 0.000 0.204 189 Q C 0.953 176.946 176.000 -0.011 0.000 0.981 189 Q CA 1.764 57.575 55.803 0.013 0.000 0.856 189 Q CB -0.068 28.755 28.738 0.140 0.000 0.902 189 Q HN 0.556 nan 8.270 nan 0.000 0.425 190 S N 0.708 116.410 115.700 0.003 0.000 2.566 190 S HA 0.298 4.783 4.470 0.024 0.000 0.298 190 S C -0.855 173.666 174.600 -0.132 0.000 1.083 190 S CA -0.910 57.285 58.200 -0.009 0.000 0.978 190 S CB 1.545 64.808 63.200 0.106 0.000 1.073 190 S HN 0.313 nan 8.310 nan 0.000 0.491 191 N N 1.899 120.549 118.700 -0.083 0.000 2.462 191 N HA 0.160 4.915 4.740 0.024 0.000 0.242 191 N C 0.409 175.929 175.510 0.016 0.000 1.010 191 N CA -0.360 52.618 53.050 -0.120 0.000 0.939 191 N CB 0.013 38.471 38.487 -0.049 0.000 1.127 191 N HN 0.374 nan 8.380 nan 0.000 0.509 192 F N 2.123 122.098 119.950 0.042 0.000 2.048 192 F HA -0.259 4.284 4.527 0.025 0.000 0.296 192 F C 2.444 178.275 175.800 0.052 0.000 1.109 192 F CA 1.488 59.500 58.000 0.021 0.000 1.214 192 F CB -1.344 37.649 39.000 -0.011 0.000 0.963 192 F HN 0.416 nan 8.300 nan 0.000 0.491 193 T N -0.316 114.398 114.554 0.267 0.000 2.737 193 T HA -0.142 4.223 4.350 0.024 0.000 0.265 193 T C 2.103 176.920 174.700 0.195 0.000 1.038 193 T CA 1.387 63.620 62.100 0.222 0.000 1.144 193 T CB -0.242 68.720 68.868 0.157 0.000 0.866 193 T HN 0.165 nan 8.240 nan 0.000 0.434 194 R N 0.862 121.439 120.500 0.129 0.000 2.096 194 R HA 0.066 4.421 4.340 0.024 0.000 0.235 194 R C 2.757 179.127 176.300 0.116 0.000 1.127 194 R CA 1.196 57.352 56.100 0.093 0.000 0.968 194 R CB -0.384 29.947 30.300 0.050 0.000 0.861 194 R HN 0.353 nan 8.270 nan 0.000 0.440 195 A N 0.375 123.284 122.820 0.147 0.000 1.969 195 A HA -0.163 4.172 4.320 0.024 0.000 0.218 195 A C 1.854 179.584 177.584 0.243 0.000 1.169 195 A CA 0.886 53.020 52.037 0.161 0.000 0.635 195 A CB -0.477 18.614 19.000 0.152 0.000 0.810 195 A HN 0.325 nan 8.150 nan 0.000 0.445 196 F N 1.147 121.141 119.950 0.074 0.000 2.206 196 F HA -0.049 4.493 4.527 0.024 0.000 0.298 196 F C 2.075 177.947 175.800 0.119 0.000 1.090 196 F CA 1.613 59.655 58.000 0.071 0.000 1.323 196 F CB -0.443 38.571 39.000 0.023 0.000 1.028 196 F HN 0.388 nan 8.300 nan 0.000 0.492 197 E N -0.142 120.088 120.200 0.049 0.000 2.077 197 E HA -0.211 4.154 4.350 0.024 0.000 0.193 197 E C 2.326 178.896 176.600 -0.050 0.000 0.989 197 E CA 1.212 57.568 56.400 -0.073 0.000 0.800 197 E CB -0.228 29.467 29.700 -0.008 0.000 0.746 197 E HN 0.394 nan 8.360 nan 0.000 0.452 198 R N -0.024 120.494 120.500 0.030 0.000 2.091 198 R HA -0.184 4.171 4.340 0.024 0.000 0.238 198 R C 2.352 178.668 176.300 0.026 0.000 1.136 198 R CA 1.517 57.635 56.100 0.030 0.000 0.959 198 R CB -0.467 29.874 30.300 0.068 0.000 0.856 198 R HN 0.297 nan 8.270 nan 0.000 0.437 199 Y N 1.676 121.947 120.300 -0.049 0.000 2.145 199 Y HA -0.201 4.364 4.550 0.024 0.000 0.286 199 Y C 2.031 177.856 175.900 -0.126 0.000 1.145 199 Y CA 1.505 59.575 58.100 -0.051 0.000 1.148 199 Y CB -0.321 38.159 38.460 0.033 0.000 0.981 199 Y HN -0.074 nan 8.280 nan 0.000 0.507 200 L N -0.773 120.353 121.223 -0.162 0.000 2.012 200 L HA -0.265 4.089 4.340 0.024 0.000 0.210 200 L C 2.858 179.578 176.870 -0.250 0.000 1.073 200 L CA 1.739 56.410 54.840 -0.281 0.000 0.748 200 L CB -0.955 40.889 42.059 -0.359 0.000 0.891 200 L HN 0.250 nan 8.230 nan 0.000 0.431 201 S N -0.489 115.100 115.700 -0.185 0.000 2.368 201 S HA -0.191 4.293 4.470 0.024 0.000 0.225 201 S C 2.093 176.605 174.600 -0.147 0.000 1.030 201 S CA 1.310 59.425 58.200 -0.141 0.000 0.999 201 S CB -0.123 63.019 63.200 -0.096 0.000 0.844 201 S HN 0.448 nan 8.310 nan 0.000 0.459 202 A N 1.292 124.011 122.820 -0.170 0.000 1.969 202 A HA 0.060 4.394 4.320 0.024 0.000 0.218 202 A C 2.200 179.660 177.584 -0.206 0.000 1.169 202 A CA 1.309 53.247 52.037 -0.165 0.000 0.635 202 A CB -0.463 18.444 19.000 -0.156 0.000 0.810 202 A HN 0.536 nan 8.150 nan 0.000 0.445 203 M N -0.531 118.879 119.600 -0.317 0.000 2.254 203 M HA -0.030 4.465 4.480 0.024 0.000 0.265 203 M C 2.458 178.683 176.300 -0.124 0.000 1.066 203 M CA 1.300 56.433 55.300 -0.278 0.000 1.123 203 M CB -1.301 31.043 32.600 -0.428 0.000 1.388 203 M HN 0.493 nan 8.290 nan 0.000 0.425 204 A N 0.472 123.209 122.820 -0.138 0.000 1.902 204 A HA -0.176 4.158 4.320 0.024 0.000 0.217 204 A C 2.032 179.604 177.584 -0.020 0.000 1.181 204 A CA 1.665 53.645 52.037 -0.093 0.000 0.623 204 A CB -0.646 18.276 19.000 -0.131 0.000 0.818 204 A HN 0.569 nan 8.150 nan 0.000 0.443 205 E N -0.359 119.810 120.200 -0.052 0.000 2.110 205 E HA -0.149 4.216 4.350 0.024 0.000 0.193 205 E C 1.785 178.366 176.600 -0.032 0.000 0.988 205 E CA 1.016 57.392 56.400 -0.041 0.000 0.804 205 E CB -0.206 29.459 29.700 -0.059 0.000 0.745 205 E HN 0.538 nan 8.360 nan 0.000 0.458 206 I N 0.330 120.877 120.570 -0.038 0.000 2.353 206 I HA -0.226 3.958 4.170 0.024 0.000 0.248 206 I C 2.246 178.350 176.117 -0.021 0.000 1.119 206 I CA 1.186 62.456 61.300 -0.050 0.000 1.417 206 I CB -1.026 36.939 38.000 -0.058 0.000 1.078 206 I HN 0.152 nan 8.210 nan 0.000 0.421 207 Y N 2.424 122.665 120.300 -0.099 0.000 2.207 207 Y HA -0.255 4.309 4.550 0.024 0.000 0.287 207 Y C 2.494 178.344 175.900 -0.083 0.000 1.156 207 Y CA 1.821 59.871 58.100 -0.082 0.000 1.182 207 Y CB -0.148 38.267 38.460 -0.076 0.000 0.979 207 Y HN 0.101 nan 8.280 nan 0.000 0.521 208 K N -0.987 119.483 120.400 0.117 0.000 2.147 208 K HA -0.099 4.235 4.320 0.024 0.000 0.205 208 K C 2.086 178.640 176.600 -0.076 0.000 1.049 208 K CA 1.079 57.388 56.287 0.036 0.000 0.936 208 K CB -0.523 31.985 32.500 0.014 0.000 0.722 208 K HN 0.416 nan 8.250 nan 0.000 0.446 209 G N 0.811 109.539 108.800 -0.119 0.000 2.920 209 G HA2 -0.028 3.947 3.960 0.024 0.000 0.208 209 G HA3 -0.028 3.947 3.960 0.024 0.000 0.208 209 G C 0.114 174.845 174.900 -0.281 0.000 1.159 209 G CA -0.232 44.757 45.100 -0.185 0.000 0.784 209 G HN 0.002 nan 8.290 nan 0.000 0.535 210 L N 1.694 122.745 121.223 -0.286 0.000 2.361 210 L HA 0.356 4.711 4.340 0.024 0.000 0.278 210 L C -1.810 174.882 176.870 -0.297 0.000 1.113 210 L CA -1.809 52.825 54.840 -0.343 0.000 0.849 210 L CB 1.180 42.996 42.059 -0.406 0.000 1.155 210 L HN -0.090 nan 8.230 nan 0.000 0.452 211 P HA 0.048 nan 4.420 nan 0.000 0.271 211 P C 0.273 177.530 177.300 -0.072 0.000 1.244 211 P CA -0.286 62.680 63.100 -0.224 0.000 0.793 211 P CB 0.580 32.102 31.700 -0.296 0.000 0.984 212 D N 0.425 120.805 120.400 -0.033 0.000 2.149 212 D HA -0.158 4.496 4.640 0.024 0.000 0.198 212 D C 0.857 177.172 176.300 0.024 0.000 0.990 212 D CA 1.484 55.478 54.000 -0.010 0.000 0.839 212 D CB -0.280 40.517 40.800 -0.005 0.000 0.948 212 D HN 0.552 nan 8.370 nan 0.000 0.460 213 D N -1.351 119.100 120.400 0.086 0.000 2.342 213 D HA -0.055 4.599 4.640 0.024 0.000 0.221 213 D C 0.130 176.489 176.300 0.098 0.000 1.101 213 D CA -0.321 53.724 54.000 0.075 0.000 0.837 213 D CB -0.564 40.275 40.800 0.064 0.000 0.938 213 D HN 0.101 nan 8.370 nan 0.000 0.508 214 W N 1.255 122.464 121.300 -0.152 0.000 2.509 214 W HA 0.485 5.160 4.660 0.025 0.000 0.351 214 W C 0.530 176.889 176.519 -0.266 0.000 1.107 214 W CA -0.641 56.587 57.345 -0.195 0.000 1.264 214 W CB 1.250 30.589 29.460 -0.202 0.000 1.312 214 W HN -0.397 nan 8.180 nan 0.000 0.608 215 K N 1.528 121.807 120.400 -0.202 0.000 2.385 215 K HA 0.632 4.967 4.320 0.024 0.000 0.248 215 K C -1.752 174.545 176.600 -0.505 0.000 0.955 215 K CA -1.317 54.733 56.287 -0.395 0.000 0.816 215 K CB 2.270 34.418 32.500 -0.586 0.000 1.250 215 K HN 0.207 nan 8.250 nan 0.000 0.434 216 L N 2.910 123.891 121.223 -0.403 0.000 2.316 216 L HA 0.479 4.833 4.340 0.024 0.000 0.280 216 L C -1.725 175.078 176.870 -0.112 0.000 1.006 216 L CA -0.278 54.424 54.840 -0.229 0.000 0.836 216 L CB 0.458 42.489 42.059 -0.046 0.000 1.221 216 L HN 0.372 nan 8.230 nan 0.000 0.418 217 F N 2.803 122.810 119.950 0.094 0.000 2.420 217 F HA 0.618 5.160 4.527 0.025 0.000 0.342 217 F C 0.676 176.549 175.800 0.122 0.000 1.113 217 F CA -0.749 57.307 58.000 0.094 0.000 1.059 217 F CB 1.626 40.661 39.000 0.058 0.000 1.128 217 F HN 0.543 nan 8.300 nan 0.000 0.475 218 S N 1.647 117.553 115.700 0.343 0.000 2.472 218 S HA 0.562 5.047 4.470 0.024 0.000 0.303 218 S C -0.778 173.974 174.600 0.254 0.000 1.099 218 S CA -0.872 57.508 58.200 0.299 0.000 1.077 218 S CB 1.946 65.341 63.200 0.326 0.000 1.031 218 S HN 0.699 nan 8.310 nan 0.000 0.487 219 E N 2.667 123.014 120.200 0.244 0.000 2.165 219 E HA 0.235 4.600 4.350 0.024 0.000 0.266 219 E C -0.372 176.363 176.600 0.224 0.000 0.889 219 E CA -0.756 55.744 56.400 0.166 0.000 0.756 219 E CB 0.685 30.481 29.700 0.160 0.000 1.131 219 E HN 0.924 nan 8.360 nan 0.000 0.411 220 H N 3.080 122.252 119.070 0.170 0.000 2.505 220 H HA 0.561 5.132 4.556 0.024 0.000 0.355 220 H C -0.851 174.556 175.328 0.132 0.000 1.179 220 H CA -0.733 55.382 56.048 0.112 0.000 1.343 220 H CB 1.507 31.308 29.762 0.066 0.000 1.501 220 H HN 0.390 nan 8.280 nan 0.000 0.569 221 K N 2.452 122.922 120.400 0.117 0.000 2.570 221 K HA 0.103 4.438 4.320 0.024 0.000 0.256 221 K C 0.583 177.166 176.600 -0.028 0.000 0.939 221 K CA -0.592 55.659 56.287 -0.059 0.000 0.833 221 K CB 2.623 35.014 32.500 -0.182 0.000 1.318 221 K HN 0.704 nan 8.250 nan 0.000 0.433 222 M N 3.222 122.817 119.600 -0.009 0.000 2.117 222 M HA -0.104 4.390 4.480 0.024 0.000 0.262 222 M C -0.363 176.034 176.300 0.162 0.000 1.065 222 M CA 1.692 57.051 55.300 0.097 0.000 1.114 222 M CB 0.113 32.849 32.600 0.228 0.000 1.361 222 M HN 0.617 nan 8.290 nan 0.000 0.408 223 Y N -2.332 117.924 120.300 -0.073 0.000 2.750 223 Y HA 0.504 5.068 4.550 0.024 0.000 0.335 223 Y C -1.116 174.710 175.900 -0.124 0.000 1.252 223 Y CA -1.673 56.374 58.100 -0.088 0.000 1.064 223 Y CB 0.217 38.686 38.460 0.014 0.000 1.321 223 Y HN 0.338 nan 8.280 nan 0.000 0.451 224 E N 1.526 121.570 120.200 -0.260 0.000 7.494 224 E HA -0.118 4.246 4.350 0.024 0.000 0.356 224 E C -2.343 174.119 176.600 -0.230 0.000 0.670 224 E CA 0.454 56.600 56.400 -0.423 0.000 1.219 224 E CB 0.166 29.717 29.700 -0.248 0.000 0.933 224 E HN 0.653 nan 8.360 nan 0.000 0.264 225 P HA -0.021 nan 4.420 nan 0.000 0.233 225 P C 0.206 177.026 177.300 -0.800 0.000 1.167 225 P CA 1.181 64.017 63.100 -0.440 0.000 0.770 225 P CB 0.210 31.821 31.700 -0.149 0.000 0.837 226 A N -0.183 122.315 122.820 -0.537 0.000 2.362 226 A HA 0.396 4.730 4.320 0.024 0.000 0.276 226 A C -0.065 177.267 177.584 -0.421 0.000 1.153 226 A CA -0.343 51.469 52.037 -0.376 0.000 0.813 226 A CB -0.352 18.555 19.000 -0.155 0.000 1.081 226 A HN -0.032 nan 8.150 nan 0.000 0.507 227 F N 1.236 121.241 119.950 0.092 0.000 2.639 227 F HA 0.207 4.748 4.527 0.024 0.000 0.302 227 F C 0.884 176.727 175.800 0.072 0.000 1.097 227 F CA 0.100 58.146 58.000 0.077 0.000 1.294 227 F CB -0.046 38.971 39.000 0.029 0.000 1.027 227 F HN 0.808 nan 8.300 nan 0.000 0.550 228 Y N -0.185 120.170 120.300 0.091 0.000 2.921 228 Y HA 0.359 4.924 4.550 0.025 0.000 0.246 228 Y C 0.491 176.431 175.900 0.066 0.000 1.030 228 Y CA 0.313 58.450 58.100 0.061 0.000 1.338 228 Y CB 0.246 38.738 38.460 0.054 0.000 1.493 228 Y HN -0.150 nan 8.280 nan 0.000 0.452 229 S N -0.085 115.490 115.700 -0.208 0.000 2.564 229 S HA 0.759 5.243 4.470 0.024 0.000 0.274 229 S C -1.084 173.446 174.600 -0.116 0.000 1.124 229 S CA -0.387 57.635 58.200 -0.297 0.000 0.869 229 S CB 2.179 65.263 63.200 -0.193 0.000 1.105 229 S HN 0.120 nan 8.310 nan 0.000 0.472 230 T N 2.270 116.721 114.554 -0.172 0.000 2.881 230 T HA 0.396 4.761 4.350 0.024 0.000 0.290 230 T C 1.229 175.810 174.700 -0.198 0.000 1.000 230 T CA -0.626 61.385 62.100 -0.148 0.000 0.978 230 T CB 1.601 70.390 68.868 -0.131 0.000 0.997 230 T HN 0.535 nan 8.240 nan 0.000 0.443 231 V N 2.888 122.694 119.914 -0.180 0.000 2.252 231 V HA -0.089 4.046 4.120 0.024 0.000 0.249 231 V C 1.297 177.179 176.094 -0.354 0.000 1.056 231 V CA 1.478 63.639 62.300 -0.232 0.000 1.022 231 V CB -0.283 31.430 31.823 -0.183 0.000 0.641 231 V HN 0.722 nan 8.190 nan 0.000 0.445 232 V N 3.044 122.767 119.914 -0.317 0.000 2.154 232 V HA 0.143 4.277 4.120 0.024 0.000 0.265 232 V C 1.307 177.332 176.094 -0.115 0.000 1.293 232 V CA -0.070 62.084 62.300 -0.243 0.000 1.205 232 V CB 0.597 32.302 31.823 -0.196 0.000 1.306 232 V HN 0.620 nan 8.190 nan 0.000 0.479 233 Q N 1.997 121.695 119.800 -0.170 0.000 2.163 233 Q HA -0.023 4.331 4.340 0.024 0.000 0.198 233 Q C 0.178 176.172 176.000 -0.010 0.000 0.954 233 Q CA 1.565 57.306 55.803 -0.103 0.000 0.851 233 Q CB 0.381 29.008 28.738 -0.186 0.000 0.928 233 Q HN 0.757 nan 8.270 nan 0.000 0.459 234 D N -1.934 118.411 120.400 -0.091 0.000 2.652 234 D HA 0.057 4.712 4.640 0.024 0.000 0.285 234 D C 0.880 176.889 176.300 -0.485 0.000 1.173 234 D CA -0.537 53.371 54.000 -0.154 0.000 0.981 234 D CB -0.857 39.885 40.800 -0.097 0.000 1.440 234 D HN 0.162 nan 8.370 nan 0.000 0.485 235 W N 0.591 121.393 121.300 -0.829 0.000 2.468 235 W HA 0.104 4.779 4.660 0.026 0.000 0.262 235 W C 0.978 177.372 176.519 -0.208 0.000 1.241 235 W CA 0.905 57.876 57.345 -0.625 0.000 1.232 235 W CB -1.301 27.945 29.460 -0.357 0.000 1.124 235 W HN 0.444 nan 8.180 nan 0.000 0.597 236 G N 1.809 109.996 108.800 -1.022 0.000 2.484 236 G HA2 -0.274 3.700 3.960 0.024 0.000 0.215 236 G HA3 -0.274 3.700 3.960 0.024 0.000 0.215 236 G C 1.488 176.127 174.900 -0.434 0.000 1.219 236 G CA 2.298 46.829 45.100 -0.948 0.000 0.791 236 G HN 0.275 nan 8.290 nan 0.000 0.550 237 T N 0.369 114.705 114.554 -0.362 0.000 2.833 237 T HA -0.140 4.225 4.350 0.024 0.000 0.269 237 T C 2.138 176.803 174.700 -0.058 0.000 1.054 237 T CA 1.326 63.257 62.100 -0.283 0.000 1.135 237 T CB -0.328 68.267 68.868 -0.456 0.000 0.869 237 T HN 0.443 nan 8.240 nan 0.000 0.466 238 N N -0.537 118.140 118.700 -0.039 0.000 2.120 238 N HA -0.147 4.607 4.740 0.024 0.000 0.188 238 N C 1.818 177.424 175.510 0.161 0.000 1.024 238 N CA 0.875 54.002 53.050 0.128 0.000 0.852 238 N CB -0.127 38.490 38.487 0.217 0.000 1.003 238 N HN 0.410 nan 8.380 nan 0.000 0.424 239 Y N 1.654 121.966 120.300 0.019 0.000 2.145 239 Y HA -0.118 4.448 4.550 0.027 0.000 0.286 239 Y C 1.998 177.927 175.900 0.048 0.000 1.145 239 Y CA 1.319 59.448 58.100 0.049 0.000 1.148 239 Y CB -0.450 37.973 38.460 -0.063 0.000 0.981 239 Y HN 0.047 nan 8.280 nan 0.000 0.507 240 L N -0.422 120.808 121.223 0.011 0.000 2.081 240 L HA -0.303 4.052 4.340 0.024 0.000 0.212 240 L C 2.332 179.208 176.870 0.010 0.000 1.080 240 L CA 1.058 55.907 54.840 0.014 0.000 0.754 240 L CB -0.662 41.500 42.059 0.171 0.000 0.893 240 L HN 0.323 nan 8.230 nan 0.000 0.433 241 I N 0.121 120.763 120.570 0.120 0.000 2.090 241 I HA -0.266 3.918 4.170 0.024 0.000 0.236 241 I C 2.888 179.016 176.117 0.018 0.000 1.064 241 I CA 1.753 63.135 61.300 0.137 0.000 1.324 241 I CB -1.518 36.653 38.000 0.285 0.000 1.044 241 I HN 0.194 nan 8.210 nan 0.000 0.399 242 A N 0.081 122.906 122.820 0.008 0.000 1.892 242 A HA -0.308 4.027 4.320 0.024 0.000 0.218 242 A C 2.278 179.795 177.584 -0.111 0.000 1.188 242 A CA 2.280 54.313 52.037 -0.005 0.000 0.631 242 A CB -0.782 18.244 19.000 0.043 0.000 0.822 242 A HN 0.467 nan 8.150 nan 0.000 0.447 243 Q N -0.493 119.129 119.800 -0.298 0.000 2.084 243 Q HA -0.112 4.242 4.340 0.024 0.000 0.202 243 Q C 2.066 177.968 176.000 -0.163 0.000 0.978 243 Q CA 2.570 58.201 55.803 -0.286 0.000 0.844 243 Q CB -0.882 27.557 28.738 -0.499 0.000 0.898 243 Q HN 0.605 nan 8.270 nan 0.000 0.426 244 T N 0.634 115.096 114.554 -0.154 0.000 2.821 244 T HA -0.038 4.326 4.350 0.024 0.000 0.267 244 T C 1.686 176.265 174.700 -0.201 0.000 1.046 244 T CA 1.165 63.179 62.100 -0.142 0.000 1.139 244 T CB -0.146 68.644 68.868 -0.129 0.000 0.871 244 T HN 0.206 nan 8.240 nan 0.000 0.454 245 L N 0.098 121.191 121.223 -0.217 0.000 2.109 245 L HA 0.244 4.598 4.340 0.024 0.000 0.207 245 L C 1.535 178.011 176.870 -0.657 0.000 1.086 245 L CA 0.722 55.317 54.840 -0.408 0.000 0.760 245 L CB -0.611 41.316 42.059 -0.220 0.000 0.910 245 L HN 0.522 nan 8.230 nan 0.000 0.437 246 G N -2.024 106.611 108.800 -0.274 0.000 2.347 246 G HA2 -0.065 3.910 3.960 0.024 0.000 0.341 246 G HA3 -0.065 3.910 3.960 0.024 0.000 0.341 246 G C -2.589 172.385 174.900 0.123 0.000 1.287 246 G CA -0.507 44.521 45.100 -0.120 0.000 0.984 246 G HN -0.236 nan 8.290 nan 0.000 0.526 247 P HA -0.020 nan 4.420 nan 0.000 0.216 247 P C 1.509 178.914 177.300 0.175 0.000 1.150 247 P CA 1.679 64.874 63.100 0.158 0.000 0.843 247 P CB 0.005 31.782 31.700 0.128 0.000 0.787 248 K N -1.101 119.437 120.400 0.230 0.000 2.525 248 K HA 0.205 4.540 4.320 0.024 0.000 0.192 248 K C 0.706 177.363 176.600 0.095 0.000 1.029 248 K CA 0.029 56.355 56.287 0.065 0.000 1.029 248 K CB 0.038 32.423 32.500 -0.192 0.000 0.814 248 K HN 0.074 nan 8.250 nan 0.000 0.503 249 A N 1.569 124.555 122.820 0.278 0.000 2.276 249 A HA 0.376 4.711 4.320 0.024 0.000 0.316 249 A C -0.611 177.110 177.584 0.227 0.000 1.229 249 A CA -0.533 51.652 52.037 0.247 0.000 0.851 249 A CB 0.589 19.770 19.000 0.301 0.000 1.165 249 A HN 0.096 nan 8.150 nan 0.000 0.513 250 Q N 0.385 120.367 119.800 0.304 0.000 2.544 250 Q HA 0.501 4.856 4.340 0.024 0.000 0.291 250 Q C -1.399 174.826 176.000 0.375 0.000 1.068 250 Q CA -0.844 55.171 55.803 0.353 0.000 0.785 250 Q CB 2.212 31.199 28.738 0.416 0.000 1.481 250 Q HN 0.765 nan 8.270 nan 0.000 0.430 251 C N 1.359 120.832 119.300 0.288 0.000 2.341 251 C HA 0.598 5.072 4.460 0.024 0.000 0.338 251 C C -0.075 174.977 174.990 0.103 0.000 1.257 251 C CA -0.760 58.408 59.018 0.249 0.000 1.883 251 C CB -0.419 27.512 27.740 0.319 0.000 2.334 251 C HN 0.556 nan 8.230 nan 0.000 0.524 252 L N 2.797 124.021 121.223 0.002 0.000 2.295 252 L HA 0.552 4.906 4.340 0.024 0.000 0.285 252 L C -0.441 176.289 176.870 -0.233 0.000 1.035 252 L CA -0.368 54.317 54.840 -0.258 0.000 0.806 252 L CB 1.270 43.028 42.059 -0.501 0.000 1.214 252 L HN 0.435 nan 8.230 nan 0.000 0.426 253 V N 2.263 122.004 119.914 -0.288 0.000 2.311 253 V HA 0.171 4.306 4.120 0.024 0.000 0.275 253 V C -0.210 175.367 176.094 -0.861 0.000 1.022 253 V CA -0.511 61.608 62.300 -0.301 0.000 0.830 253 V CB 1.314 33.137 31.823 0.001 0.000 1.012 253 V HN 0.641 nan 8.190 nan 0.000 0.452 254 D N 4.357 124.290 120.400 -0.779 0.000 2.396 254 D HA 0.171 4.825 4.640 0.024 0.000 0.225 254 D C 1.127 177.058 176.300 -0.616 0.000 1.121 254 D CA -0.354 53.095 54.000 -0.918 0.000 0.853 254 D CB 1.673 41.694 40.800 -1.298 0.000 1.043 254 D HN 0.450 nan 8.370 nan 0.000 0.500 255 L N 3.971 124.840 121.223 -0.590 0.000 2.058 255 L HA -0.247 4.107 4.340 0.024 0.000 0.226 255 L C 1.944 178.886 176.870 0.121 0.000 1.089 255 L CA 2.454 57.245 54.840 -0.082 0.000 0.799 255 L CB -0.245 41.853 42.059 0.066 0.000 0.900 255 L HN 0.582 nan 8.230 nan 0.000 0.442 256 G N -3.001 105.798 108.800 -0.001 0.000 2.956 256 G HA2 -0.107 3.868 3.960 0.024 0.000 0.207 256 G HA3 -0.107 3.868 3.960 0.024 0.000 0.207 256 G C 0.694 175.695 174.900 0.168 0.000 1.162 256 G CA 0.123 45.286 45.100 0.107 0.000 0.796 256 G HN 0.685 nan 8.290 nan 0.000 0.527 257 H N -0.359 118.598 119.070 -0.188 0.000 2.568 257 H HA 0.213 4.784 4.556 0.024 0.000 0.302 257 H C -0.130 174.907 175.328 -0.484 0.000 1.065 257 H CA -0.494 55.328 56.048 -0.377 0.000 1.140 257 H CB 0.295 29.749 29.762 -0.514 0.000 1.474 257 H HN 0.407 nan 8.280 nan 0.000 0.545 258 H N -0.466 118.712 119.070 0.180 0.000 2.771 258 H HA 0.498 5.070 4.556 0.026 0.000 0.367 258 H C -0.129 175.305 175.328 0.178 0.000 1.172 258 H CA -0.656 55.504 56.048 0.187 0.000 1.186 258 H CB 1.086 30.943 29.762 0.160 0.000 1.790 258 H HN 0.273 nan 8.280 nan 0.000 0.556 259 A N 1.722 124.711 122.820 0.282 0.000 2.448 259 A HA 0.260 4.595 4.320 0.024 0.000 0.239 259 A C -2.176 175.513 177.584 0.176 0.000 1.080 259 A CA -0.986 51.172 52.037 0.201 0.000 0.779 259 A CB -0.586 18.499 19.000 0.142 0.000 1.026 259 A HN 0.523 nan 8.150 nan 0.000 0.499 260 P HA 0.146 nan 4.420 nan 0.000 0.268 260 P C -0.056 177.292 177.300 0.081 0.000 1.204 260 P CA 0.368 63.533 63.100 0.108 0.000 0.768 260 P CB 0.307 32.063 31.700 0.092 0.000 0.842 261 N N -1.300 117.439 118.700 0.065 0.000 2.965 261 N HA -0.128 4.627 4.740 0.024 0.000 0.232 261 N C -0.393 175.139 175.510 0.036 0.000 0.913 261 N CA 1.105 54.181 53.050 0.042 0.000 0.981 261 N CB -2.330 36.179 38.487 0.036 0.000 1.077 261 N HN 0.380 nan 8.380 nan 0.000 0.589 262 T N 1.726 116.314 114.554 0.056 0.000 2.946 262 T HA -0.033 4.331 4.350 0.024 0.000 0.311 262 T C 0.791 175.476 174.700 -0.024 0.000 1.063 262 T CA -0.012 62.111 62.100 0.038 0.000 1.139 262 T CB 0.560 69.480 68.868 0.086 0.000 0.994 262 T HN 0.157 nan 8.240 nan 0.000 0.547 263 N N 2.982 121.652 118.700 -0.050 0.000 2.521 263 N HA 0.120 4.875 4.740 0.024 0.000 0.236 263 N C 0.981 176.393 175.510 -0.163 0.000 1.067 263 N CA -0.174 52.821 53.050 -0.092 0.000 0.939 263 N CB 0.058 38.495 38.487 -0.083 0.000 1.201 263 N HN 0.550 nan 8.380 nan 0.000 0.511 264 I N 1.981 122.437 120.570 -0.190 0.000 2.252 264 I HA -0.230 3.955 4.170 0.024 0.000 0.245 264 I C 2.239 178.220 176.117 -0.227 0.000 1.102 264 I CA 0.756 61.891 61.300 -0.275 0.000 1.385 264 I CB -0.011 37.841 38.000 -0.247 0.000 1.064 264 I HN 0.533 nan 8.210 nan 0.000 0.414 265 E N 1.487 121.565 120.200 -0.203 0.000 2.204 265 E HA -0.302 4.062 4.350 0.024 0.000 0.195 265 E C 2.096 178.559 176.600 -0.228 0.000 0.990 265 E CA 1.402 57.666 56.400 -0.227 0.000 0.821 265 E CB -0.654 28.903 29.700 -0.237 0.000 0.750 265 E HN 0.579 nan 8.360 nan 0.000 0.477 266 M N 0.660 120.124 119.600 -0.227 0.000 2.254 266 M HA -0.026 4.468 4.480 0.024 0.000 0.265 266 M C 2.206 178.290 176.300 -0.360 0.000 1.066 266 M CA 1.065 56.223 55.300 -0.236 0.000 1.123 266 M CB -0.017 32.470 32.600 -0.189 0.000 1.388 266 M HN 0.013 nan 8.290 nan 0.000 0.425 267 I N -0.322 119.971 120.570 -0.461 0.000 2.226 267 I HA -0.265 3.919 4.170 0.024 0.000 0.245 267 I C 2.192 178.011 176.117 -0.496 0.000 1.100 267 I CA 0.964 61.800 61.300 -0.773 0.000 1.374 267 I CB -0.367 37.202 38.000 -0.717 0.000 1.057 267 I HN 0.130 nan 8.210 nan 0.000 0.413 268 V N 0.963 120.720 119.914 -0.262 0.000 2.343 268 V HA -0.305 3.829 4.120 0.024 0.000 0.247 268 V C 2.685 178.705 176.094 -0.124 0.000 1.051 268 V CA 2.054 64.281 62.300 -0.123 0.000 1.036 268 V CB -0.999 30.749 31.823 -0.126 0.000 0.654 268 V HN 0.505 nan 8.190 nan 0.000 0.451 269 A N -0.362 122.354 122.820 -0.173 0.000 1.930 269 A HA -0.171 4.163 4.320 0.024 0.000 0.217 269 A C 2.355 179.886 177.584 -0.088 0.000 1.175 269 A CA 1.289 53.246 52.037 -0.134 0.000 0.627 269 A CB -0.426 18.488 19.000 -0.144 0.000 0.815 269 A HN 0.389 nan 8.150 nan 0.000 0.443 270 R N -0.433 119.965 120.500 -0.171 0.000 2.096 270 R HA -0.025 4.330 4.340 0.024 0.000 0.235 270 R C 2.023 178.375 176.300 0.087 0.000 1.127 270 R CA 1.147 57.193 56.100 -0.091 0.000 0.968 270 R CB -0.832 29.223 30.300 -0.408 0.000 0.861 270 R HN 0.581 nan 8.270 nan 0.000 0.440 271 L N 0.294 121.525 121.223 0.015 0.000 2.109 271 L HA -0.136 4.219 4.340 0.024 0.000 0.207 271 L C 2.302 179.327 176.870 0.257 0.000 1.086 271 L CA 0.632 55.600 54.840 0.214 0.000 0.760 271 L CB -0.332 41.843 42.059 0.193 0.000 0.910 271 L HN 0.058 nan 8.230 nan 0.000 0.437 272 I N 0.027 120.692 120.570 0.158 0.000 2.142 272 I HA -0.342 3.843 4.170 0.024 0.000 0.240 272 I C 2.606 178.790 176.117 0.113 0.000 1.078 272 I CA 1.572 62.954 61.300 0.136 0.000 1.343 272 I CB -1.207 36.778 38.000 -0.024 0.000 1.046 272 I HN 0.446 nan 8.210 nan 0.000 0.405 273 Q N 0.823 120.672 119.800 0.081 0.000 2.062 273 Q HA -0.239 4.115 4.340 0.024 0.000 0.209 273 Q C 1.688 177.642 176.000 -0.077 0.000 0.996 273 Q CA 2.145 57.938 55.803 -0.016 0.000 0.859 273 Q CB -0.313 28.427 28.738 0.003 0.000 0.920 273 Q HN 0.458 nan 8.270 nan 0.000 0.415 274 F N 0.182 120.196 119.950 0.105 0.000 2.676 274 F HA 0.292 4.832 4.527 0.022 0.000 0.300 274 F C 1.186 177.125 175.800 0.232 0.000 1.160 274 F CA 0.256 58.362 58.000 0.177 0.000 1.401 274 F CB 0.233 39.357 39.000 0.206 0.000 1.037 274 F HN 0.290 nan 8.300 nan 0.000 0.522 275 G N 1.240 110.213 108.800 0.287 0.000 2.421 275 G HA2 -0.326 3.648 3.960 0.024 0.000 0.300 275 G HA3 -0.326 3.648 3.960 0.024 0.000 0.300 275 G C 0.881 175.968 174.900 0.311 0.000 0.974 275 G CA 0.272 45.536 45.100 0.273 0.000 1.062 275 G HN 0.285 nan 8.290 nan 0.000 0.514 276 K N -0.991 119.622 120.400 0.356 0.000 2.564 276 K HA 0.217 4.552 4.320 0.024 0.000 0.201 276 K C 0.401 177.184 176.600 0.306 0.000 1.086 276 K CA -0.538 55.953 56.287 0.340 0.000 1.062 276 K CB 0.710 33.459 32.500 0.416 0.000 0.849 276 K HN 0.397 nan 8.250 nan 0.000 0.529 277 L N 1.088 122.478 121.223 0.278 0.000 2.302 277 L HA 0.330 4.685 4.340 0.024 0.000 0.285 277 L C 1.152 178.102 176.870 0.135 0.000 1.090 277 L CA 0.221 55.192 54.840 0.219 0.000 0.866 277 L CB 0.807 43.016 42.059 0.250 0.000 1.244 277 L HN 0.225 nan 8.230 nan 0.000 0.435 278 G N 3.109 111.944 108.800 0.059 0.000 2.421 278 G HA2 0.371 4.346 3.960 0.024 0.000 0.217 278 G HA3 0.371 4.346 3.960 0.024 0.000 0.217 278 G C 0.581 175.188 174.900 -0.487 0.000 1.143 278 G CA 0.653 45.675 45.100 -0.129 0.000 0.784 278 G HN 1.000 nan 8.290 nan 0.000 0.541 279 G N -2.025 106.552 108.800 -0.373 0.000 2.338 279 G HA2 0.401 4.376 3.960 0.024 0.000 0.295 279 G HA3 0.401 4.376 3.960 0.024 0.000 0.295 279 G C -2.039 172.813 174.900 -0.080 0.000 1.461 279 G CA -0.905 44.023 45.100 -0.287 0.000 0.817 279 G HN 0.192 nan 8.290 nan 0.000 0.556 280 F N 0.815 120.757 119.950 -0.014 0.000 2.495 280 F HA 0.659 5.201 4.527 0.025 0.000 0.327 280 F C 0.159 175.779 175.800 -0.300 0.000 1.103 280 F CA -0.599 57.240 58.000 -0.267 0.000 0.949 280 F CB 1.784 40.475 39.000 -0.514 0.000 1.142 280 F HN 0.478 nan 8.300 nan 0.000 0.457 281 H N 6.082 124.620 119.070 -0.887 0.000 2.541 281 H HA 0.288 4.858 4.556 0.024 0.000 0.316 281 H C -1.014 173.927 175.328 -0.645 0.000 1.043 281 H CA -0.773 54.938 56.048 -0.563 0.000 1.232 281 H CB 0.972 30.469 29.762 -0.440 0.000 1.406 281 H HN 0.413 nan 8.280 nan 0.000 0.469 282 F N 3.626 123.631 119.950 0.092 0.000 2.384 282 F HA 0.238 4.779 4.527 0.023 0.000 0.338 282 F C 0.905 176.740 175.800 0.059 0.000 1.103 282 F CA -0.224 57.868 58.000 0.154 0.000 1.157 282 F CB 0.751 39.888 39.000 0.228 0.000 1.167 282 F HN 0.673 nan 8.300 nan 0.000 0.529 283 N N -0.148 118.711 118.700 0.264 0.000 3.717 283 N HA 0.182 4.937 4.740 0.024 0.000 0.239 283 N C -2.338 173.271 175.510 0.165 0.000 1.388 283 N CA -0.903 52.241 53.050 0.156 0.000 0.828 283 N CB 1.706 40.223 38.487 0.051 0.000 1.468 283 N HN 0.412 nan 8.380 nan 0.000 0.445 284 D N -0.438 120.037 120.400 0.124 0.000 2.523 284 D HA 0.687 5.342 4.640 0.024 0.000 0.236 284 D C -1.312 175.045 176.300 0.095 0.000 1.094 284 D CA 0.068 54.141 54.000 0.121 0.000 0.942 284 D CB 2.435 43.308 40.800 0.122 0.000 1.447 284 D HN 0.705 nan 8.370 nan 0.000 0.479 285 S N 0.147 115.898 115.700 0.085 0.000 2.570 285 S HA 0.469 4.953 4.470 0.024 0.000 0.270 285 S C 0.017 174.628 174.600 0.019 0.000 1.149 285 S CA -0.749 57.497 58.200 0.076 0.000 0.837 285 S CB 2.707 65.966 63.200 0.098 0.000 1.124 285 S HN 0.477 nan 8.310 nan 0.000 0.465 286 K N -0.615 119.760 120.400 -0.043 0.000 2.504 286 K HA 0.336 4.671 4.320 0.024 0.000 0.203 286 K C 0.186 176.520 176.600 -0.444 0.000 1.350 286 K CA 0.021 56.127 56.287 -0.302 0.000 0.953 286 K CB 0.152 32.337 32.500 -0.526 0.000 1.243 286 K HN 0.689 nan 8.250 nan 0.000 0.534 287 Y N -0.728 119.634 120.300 0.103 0.000 2.569 287 Y HA 0.408 4.973 4.550 0.026 0.000 0.278 287 Y C 1.438 177.435 175.900 0.162 0.000 1.130 287 Y CA 0.272 58.444 58.100 0.119 0.000 1.280 287 Y CB 0.406 38.933 38.460 0.112 0.000 1.379 287 Y HN 0.113 nan 8.280 nan 0.000 0.508 288 G N -0.945 108.056 108.800 0.336 0.000 3.253 288 G HA2 0.166 4.141 3.960 0.024 0.000 0.175 288 G HA3 0.166 4.141 3.960 0.024 0.000 0.175 288 G C -1.322 173.666 174.900 0.146 0.000 1.098 288 G CA -0.323 44.947 45.100 0.284 0.000 0.790 288 G HN -0.045 nan 8.290 nan 0.000 0.648 289 D N 0.730 121.144 120.400 0.023 0.000 2.713 289 D HA 0.239 4.894 4.640 0.024 0.000 0.229 289 D C 0.524 176.848 176.300 0.041 0.000 1.136 289 D CA -0.305 53.703 54.000 0.013 0.000 1.010 289 D CB 0.025 40.757 40.800 -0.113 0.000 1.084 289 D HN 0.146 nan 8.370 nan 0.000 0.495 290 D N 1.165 121.621 120.400 0.093 0.000 2.264 290 D HA -0.132 4.523 4.640 0.024 0.000 0.208 290 D C 0.302 176.638 176.300 0.059 0.000 0.966 290 D CA 0.480 54.543 54.000 0.105 0.000 0.864 290 D CB -0.015 40.876 40.800 0.153 0.000 0.933 290 D HN 0.418 nan 8.370 nan 0.000 0.499 291 D N -0.208 120.214 120.400 0.038 0.000 2.751 291 D HA -0.182 4.473 4.640 0.024 0.000 0.233 291 D C 0.063 176.355 176.300 -0.013 0.000 1.149 291 D CA 0.358 54.357 54.000 -0.001 0.000 0.682 291 D CB -1.397 39.385 40.800 -0.031 0.000 1.068 291 D HN 0.327 nan 8.370 nan 0.000 0.429 292 L N 0.052 121.297 121.223 0.038 0.000 2.468 292 L HA 0.195 4.550 4.340 0.024 0.000 0.254 292 L C 1.021 177.937 176.870 0.076 0.000 1.171 292 L CA -0.558 54.316 54.840 0.056 0.000 0.809 292 L CB 0.371 42.481 42.059 0.084 0.000 1.155 292 L HN -0.189 nan 8.230 nan 0.000 0.473 293 D N 1.149 121.613 120.400 0.105 0.000 2.533 293 D HA 0.180 4.835 4.640 0.024 0.000 0.236 293 D C 0.129 176.504 176.300 0.126 0.000 1.137 293 D CA 0.286 54.364 54.000 0.130 0.000 0.867 293 D CB 0.636 41.510 40.800 0.123 0.000 1.170 293 D HN 0.584 nan 8.370 nan 0.000 0.474 294 A N 2.077 124.984 122.820 0.144 0.000 2.546 294 A HA 0.440 4.774 4.320 0.024 0.000 0.243 294 A C 1.652 179.321 177.584 0.142 0.000 1.063 294 A CA 0.437 52.577 52.037 0.173 0.000 0.757 294 A CB -0.306 18.813 19.000 0.199 0.000 0.991 294 A HN 0.962 nan 8.150 nan 0.000 0.503 295 G N 1.036 109.931 108.800 0.157 0.000 2.184 295 G HA2 -0.094 3.881 3.960 0.024 0.000 0.264 295 G HA3 -0.094 3.881 3.960 0.024 0.000 0.264 295 G C 1.170 176.138 174.900 0.114 0.000 0.975 295 G CA 1.157 46.342 45.100 0.142 0.000 0.642 295 G HN 2.041 nan 8.290 nan 0.000 0.536 296 A N -0.836 122.045 122.820 0.101 0.000 2.066 296 A HA 0.451 4.785 4.320 0.024 0.000 0.218 296 A C 2.158 179.789 177.584 0.078 0.000 1.157 296 A CA 2.028 54.115 52.037 0.084 0.000 0.670 296 A CB -0.144 18.905 19.000 0.082 0.000 0.804 296 A HN 0.728 nan 8.150 nan 0.000 0.453 297 I N -1.864 118.756 120.570 0.083 0.000 3.366 297 I HA 0.143 4.327 4.170 0.024 0.000 0.267 297 I C 0.525 176.686 176.117 0.073 0.000 1.149 297 I CA 0.562 61.901 61.300 0.064 0.000 1.436 297 I CB 0.234 38.261 38.000 0.046 0.000 1.379 297 I HN 0.080 nan 8.210 nan 0.000 0.460 298 E N 2.059 122.316 120.200 0.094 0.000 3.037 298 E HA 0.215 4.580 4.350 0.024 0.000 0.220 298 E C -1.898 174.795 176.600 0.155 0.000 1.142 298 E CA -1.308 55.159 56.400 0.110 0.000 0.888 298 E CB 1.335 31.086 29.700 0.085 0.000 1.329 298 E HN 0.131 nan 8.360 nan 0.000 0.409 299 P HA -0.197 nan 4.420 nan 0.000 0.220 299 P C 1.136 178.641 177.300 0.342 0.000 1.148 299 P CA 0.888 64.146 63.100 0.264 0.000 0.803 299 P CB 0.261 32.123 31.700 0.270 0.000 0.782 300 Y N 1.931 122.256 120.300 0.042 0.000 2.220 300 Y HA -0.068 4.493 4.550 0.020 0.000 0.291 300 Y C 2.868 178.757 175.900 -0.018 0.000 1.129 300 Y CA 1.052 59.004 58.100 -0.247 0.000 1.161 300 Y CB -0.873 37.318 38.460 -0.449 0.000 0.997 300 Y HN -0.226 nan 8.280 nan 0.000 0.522 301 R N -0.217 120.287 120.500 0.006 0.000 2.091 301 R HA -0.205 4.149 4.340 0.024 0.000 0.238 301 R C 2.193 178.474 176.300 -0.032 0.000 1.136 301 R CA 1.824 57.882 56.100 -0.070 0.000 0.959 301 R CB -0.715 29.590 30.300 0.009 0.000 0.856 301 R HN 0.416 nan 8.270 nan 0.000 0.437 302 L N 0.471 121.756 121.223 0.104 0.000 2.042 302 L HA -0.147 4.207 4.340 0.024 0.000 0.210 302 L C 2.042 179.033 176.870 0.202 0.000 1.076 302 L CA 1.729 56.678 54.840 0.183 0.000 0.749 302 L CB -0.768 41.454 42.059 0.272 0.000 0.893 302 L HN 0.277 nan 8.230 nan 0.000 0.432 303 F N -0.375 119.615 119.950 0.067 0.000 2.102 303 F HA -0.216 4.323 4.527 0.020 0.000 0.298 303 F C 2.034 177.793 175.800 -0.068 0.000 1.105 303 F CA 1.784 59.823 58.000 0.065 0.000 1.239 303 F CB -0.422 38.646 39.000 0.114 0.000 0.991 303 F HN 0.048 nan 8.300 nan 0.000 0.474 304 L N -0.607 120.347 121.223 -0.449 0.000 2.131 304 L HA -0.205 4.149 4.340 0.024 0.000 0.210 304 L C 2.402 179.019 176.870 -0.422 0.000 1.092 304 L CA 0.879 55.390 54.840 -0.549 0.000 0.759 304 L CB -0.868 40.914 42.059 -0.463 0.000 0.903 304 L HN 0.071 nan 8.230 nan 0.000 0.435 305 V N -0.740 118.969 119.914 -0.341 0.000 2.307 305 V HA -0.268 3.867 4.120 0.024 0.000 0.245 305 V C 2.209 178.035 176.094 -0.447 0.000 1.045 305 V CA 1.784 63.828 62.300 -0.428 0.000 1.024 305 V CB -0.490 30.989 31.823 -0.573 0.000 0.651 305 V HN 0.225 nan 8.190 nan 0.000 0.449 306 F N 0.915 120.666 119.950 -0.332 0.000 2.365 306 F HA -0.109 4.432 4.527 0.022 0.000 0.300 306 F C 2.233 177.841 175.800 -0.320 0.000 1.090 306 F CA 1.607 59.452 58.000 -0.257 0.000 1.408 306 F CB -0.577 38.306 39.000 -0.195 0.000 1.060 306 F HN 0.259 nan 8.300 nan 0.000 0.534 307 N N 0.282 118.764 118.700 -0.364 0.000 2.120 307 N HA -0.183 4.571 4.740 0.024 0.000 0.188 307 N C 1.734 177.101 175.510 -0.239 0.000 1.024 307 N CA 1.560 54.369 53.050 -0.401 0.000 0.852 307 N CB -0.090 38.047 38.487 -0.583 0.000 1.003 307 N HN 0.081 nan 8.380 nan 0.000 0.424 308 E N 0.311 120.363 120.200 -0.248 0.000 2.072 308 E HA -0.080 4.285 4.350 0.024 0.000 0.191 308 E C 2.138 178.627 176.600 -0.184 0.000 0.985 308 E CA 0.536 56.809 56.400 -0.211 0.000 0.801 308 E CB -0.329 29.237 29.700 -0.225 0.000 0.750 308 E HN 0.478 nan 8.360 nan 0.000 0.452 309 L N 0.449 121.594 121.223 -0.131 0.000 2.046 309 L HA -0.152 4.203 4.340 0.024 0.000 0.208 309 L C 2.522 179.439 176.870 0.078 0.000 1.077 309 L CA 0.774 55.634 54.840 0.033 0.000 0.747 309 L CB -0.474 41.652 42.059 0.112 0.000 0.896 309 L HN -0.015 nan 8.230 nan 0.000 0.432 310 V N -0.179 119.784 119.914 0.083 0.000 2.427 310 V HA -0.295 3.840 4.120 0.024 0.000 0.248 310 V C 2.120 178.196 176.094 -0.029 0.000 1.051 310 V CA 2.028 64.375 62.300 0.077 0.000 1.048 310 V CB -0.444 31.386 31.823 0.012 0.000 0.666 310 V HN 0.467 nan 8.190 nan 0.000 0.456 311 D N 0.393 120.734 120.400 -0.098 0.000 2.104 311 D HA -0.177 4.477 4.640 0.024 0.000 0.194 311 D C 2.129 178.328 176.300 -0.168 0.000 0.994 311 D CA 1.668 55.596 54.000 -0.121 0.000 0.830 311 D CB -0.141 40.577 40.800 -0.137 0.000 0.959 311 D HN 0.373 nan 8.370 nan 0.000 0.452 312 A N 0.232 122.872 122.820 -0.301 0.000 1.898 312 A HA -0.174 4.161 4.320 0.024 0.000 0.216 312 A C 2.140 179.494 177.584 -0.383 0.000 1.181 312 A CA 1.716 53.449 52.037 -0.506 0.000 0.620 312 A CB -0.802 17.559 19.000 -1.066 0.000 0.819 312 A HN 0.426 nan 8.150 nan 0.000 0.442 313 E N -0.220 119.869 120.200 -0.185 0.000 2.153 313 E HA -0.123 4.242 4.350 0.024 0.000 0.194 313 E C 1.920 178.571 176.600 0.085 0.000 0.988 313 E CA 1.080 57.578 56.400 0.163 0.000 0.811 313 E CB -0.180 29.727 29.700 0.346 0.000 0.746 313 E HN 0.564 nan 8.360 nan 0.000 0.466 314 A N 1.723 124.552 122.820 0.014 0.000 1.862 314 A HA -0.064 4.271 4.320 0.024 0.000 0.211 314 A C 2.132 179.708 177.584 -0.013 0.000 1.220 314 A CA 0.897 52.939 52.037 0.008 0.000 0.616 314 A CB -0.419 18.576 19.000 -0.008 0.000 0.878 314 A HN 0.314 nan 8.150 nan 0.000 0.453 315 R N -0.523 119.950 120.500 -0.047 0.000 2.328 315 R HA 0.230 4.584 4.340 0.024 0.000 0.207 315 R C 1.218 177.494 176.300 -0.040 0.000 1.056 315 R CA 1.230 57.301 56.100 -0.048 0.000 1.016 315 R CB -0.462 29.797 30.300 -0.069 0.000 0.872 315 R HN 0.818 nan 8.270 nan 0.000 0.471 316 G N 0.173 108.954 108.800 -0.032 0.000 3.299 316 G HA2 -0.271 3.704 3.960 0.024 0.000 0.251 316 G HA3 -0.271 3.704 3.960 0.024 0.000 0.251 316 G C -0.111 174.785 174.900 -0.008 0.000 1.741 316 G CA -0.246 44.853 45.100 -0.001 0.000 1.151 316 G HN 0.793 nan 8.290 nan 0.000 0.561 317 V N 0.907 120.815 119.914 -0.011 0.000 3.419 317 V HA -0.120 4.015 4.120 0.024 0.000 0.488 317 V C 0.649 176.796 176.094 0.088 0.000 0.682 317 V CA 1.021 63.322 62.300 0.002 0.000 2.031 317 V CB -0.510 31.263 31.823 -0.085 0.000 2.473 317 V HN 1.393 nan 8.190 nan 0.000 0.503 318 K N 4.213 124.661 120.400 0.081 0.000 2.430 318 K HA 0.328 4.663 4.320 0.024 0.000 0.280 318 K C 1.248 177.957 176.600 0.182 0.000 1.063 318 K CA 1.110 57.467 56.287 0.117 0.000 1.071 318 K CB 0.059 32.606 32.500 0.078 0.000 0.899 318 K HN 2.337 nan 8.250 nan 0.000 0.473 319 G N 4.242 113.191 108.800 0.250 0.000 2.136 319 G HA2 -0.277 3.698 3.960 0.024 0.000 0.242 319 G HA3 -0.277 3.698 3.960 0.024 0.000 0.242 319 G C -0.337 174.798 174.900 0.390 0.000 0.989 319 G CA 0.056 45.341 45.100 0.308 0.000 0.682 319 G HN 0.640 nan 8.290 nan 0.000 0.522 320 F N 2.447 122.485 119.950 0.148 0.000 2.425 320 F HA 0.638 5.182 4.527 0.028 0.000 0.354 320 F C 0.342 176.063 175.800 -0.133 0.000 1.162 320 F CA -1.478 56.545 58.000 0.037 0.000 1.250 320 F CB 0.098 39.088 39.000 -0.017 0.000 1.579 320 F HN 0.172 nan 8.300 nan 0.000 0.589 321 H N 4.460 123.362 119.070 -0.280 0.000 2.379 321 H HA 0.274 4.845 4.556 0.025 0.000 0.229 321 H C -2.322 172.787 175.328 -0.365 0.000 1.423 321 H CA -1.778 54.084 56.048 -0.309 0.000 1.375 321 H CB -0.090 29.610 29.762 -0.102 0.000 1.592 321 H HN 0.339 nan 8.280 nan 0.000 0.507 322 P HA 0.150 nan 4.420 nan 0.000 0.266 322 P C -0.386 176.584 177.300 -0.550 0.000 1.195 322 P CA -0.213 62.547 63.100 -0.567 0.000 0.768 322 P CB 1.232 32.479 31.700 -0.755 0.000 0.838 323 A N 3.639 126.192 122.820 -0.444 0.000 2.511 323 A HA 0.342 4.676 4.320 0.024 0.000 0.340 323 A C 0.049 177.508 177.584 -0.209 0.000 1.396 323 A CA -0.638 51.242 52.037 -0.263 0.000 0.887 323 A CB -0.302 18.656 19.000 -0.071 0.000 1.145 323 A HN 0.549 nan 8.150 nan 0.000 0.497 324 H N 1.608 120.705 119.070 0.046 0.000 2.629 324 H HA 0.518 5.088 4.556 0.024 0.000 0.357 324 H C -0.115 175.324 175.328 0.184 0.000 1.121 324 H CA 0.110 56.279 56.048 0.202 0.000 1.406 324 H CB 1.307 31.304 29.762 0.391 0.000 1.456 324 H HN 0.728 nan 8.280 nan 0.000 0.579 325 M N 2.583 122.402 119.600 0.365 0.000 2.465 325 M HA 0.360 4.854 4.480 0.024 0.000 0.284 325 M C -1.540 174.809 176.300 0.082 0.000 1.212 325 M CA -0.677 54.676 55.300 0.088 0.000 0.910 325 M CB 2.245 34.719 32.600 -0.210 0.000 1.725 325 M HN 0.412 nan 8.290 nan 0.000 0.477 326 I N 2.715 123.299 120.570 0.024 0.000 2.342 326 I HA 0.275 4.459 4.170 0.024 0.000 0.291 326 I C -0.675 175.360 176.117 -0.137 0.000 1.010 326 I CA -0.144 61.186 61.300 0.050 0.000 1.308 326 I CB 1.037 39.065 38.000 0.047 0.000 1.400 326 I HN 0.491 nan 8.210 nan 0.000 0.488 327 D N 6.981 127.320 120.400 -0.101 0.000 2.375 327 D HA 0.344 4.999 4.640 0.024 0.000 0.259 327 D C -0.817 175.455 176.300 -0.046 0.000 1.235 327 D CA -0.237 53.704 54.000 -0.099 0.000 0.924 327 D CB 0.821 41.580 40.800 -0.070 0.000 1.143 327 D HN 0.508 nan 8.370 nan 0.000 0.529 328 Q N 0.399 120.146 119.800 -0.088 0.000 2.528 328 Q HA 0.612 4.967 4.340 0.024 0.000 0.289 328 Q C -1.111 174.688 176.000 -0.335 0.000 1.091 328 Q CA -1.097 54.597 55.803 -0.183 0.000 0.797 328 Q CB 2.370 30.996 28.738 -0.186 0.000 1.466 328 Q HN 0.199 nan 8.270 nan 0.000 0.436 329 S N -0.120 115.329 115.700 -0.419 0.000 2.605 329 S HA 0.430 4.914 4.470 0.024 0.000 0.308 329 S C -1.773 172.553 174.600 -0.456 0.000 1.113 329 S CA -0.578 57.427 58.200 -0.326 0.000 1.049 329 S CB 0.287 63.437 63.200 -0.083 0.000 1.001 329 S HN 0.580 nan 8.310 nan 0.000 0.480 330 H N 4.038 123.142 119.070 0.057 0.000 2.700 330 H HA 0.399 4.969 4.556 0.024 0.000 0.269 330 H C 0.521 175.894 175.328 0.075 0.000 1.222 330 H CA -0.777 55.304 56.048 0.055 0.000 1.254 330 H CB 0.477 30.258 29.762 0.033 0.000 1.413 330 H HN 0.477 nan 8.280 nan 0.000 0.507 331 N N 1.592 120.375 118.700 0.139 0.000 2.415 331 N HA -0.058 4.697 4.740 0.024 0.000 0.176 331 N C 1.024 176.628 175.510 0.157 0.000 1.042 331 N CA 0.714 53.857 53.050 0.155 0.000 0.902 331 N CB 0.775 39.354 38.487 0.152 0.000 0.986 331 N HN 0.488 nan 8.380 nan 0.000 0.447 332 V N -2.706 117.284 119.914 0.126 0.000 3.111 332 V HA 0.428 4.563 4.120 0.024 0.000 0.343 332 V C 0.113 176.255 176.094 0.081 0.000 1.417 332 V CA -0.256 62.095 62.300 0.086 0.000 1.142 332 V CB -0.234 31.620 31.823 0.051 0.000 1.114 332 V HN 0.161 nan 8.190 nan 0.000 0.520 333 T N -3.753 110.863 114.554 0.104 0.000 2.812 333 T HA 0.469 4.833 4.350 0.024 0.000 0.294 333 T C -1.196 173.548 174.700 0.074 0.000 1.159 333 T CA -0.316 61.832 62.100 0.081 0.000 1.008 333 T CB 2.175 71.088 68.868 0.074 0.000 1.289 333 T HN 0.171 nan 8.240 nan 0.000 0.514 334 D N 1.265 121.694 120.400 0.049 0.000 2.339 334 D HA 0.241 4.895 4.640 0.024 0.000 0.256 334 D C -1.552 174.710 176.300 -0.064 0.000 1.214 334 D CA -1.917 52.108 54.000 0.043 0.000 0.877 334 D CB 1.401 42.260 40.800 0.099 0.000 1.111 334 D HN 0.115 nan 8.370 nan 0.000 0.478 335 P HA -0.175 nan 4.420 nan 0.000 0.217 335 P C 1.402 178.467 177.300 -0.393 0.000 1.151 335 P CA 0.856 63.785 63.100 -0.285 0.000 0.849 335 P CB 0.267 31.916 31.700 -0.085 0.000 0.787 336 I N -0.481 119.925 120.570 -0.274 0.000 2.252 336 I HA -0.198 3.987 4.170 0.024 0.000 0.245 336 I C 2.188 178.021 176.117 -0.474 0.000 1.102 336 I CA 1.536 62.605 61.300 -0.385 0.000 1.385 336 I CB -1.164 36.541 38.000 -0.492 0.000 1.064 336 I HN 0.010 nan 8.210 nan 0.000 0.414 337 E N -0.163 119.771 120.200 -0.444 0.000 2.072 337 E HA -0.155 4.210 4.350 0.024 0.000 0.191 337 E C 2.332 178.804 176.600 -0.213 0.000 0.985 337 E CA 1.445 57.651 56.400 -0.323 0.000 0.801 337 E CB -0.169 29.434 29.700 -0.161 0.000 0.750 337 E HN 0.356 nan 8.360 nan 0.000 0.452 338 S N 0.875 116.439 115.700 -0.227 0.000 2.368 338 S HA -0.057 4.427 4.470 0.024 0.000 0.224 338 S C 2.003 176.505 174.600 -0.163 0.000 1.029 338 S CA 0.639 58.744 58.200 -0.158 0.000 0.988 338 S CB -0.071 63.058 63.200 -0.118 0.000 0.838 338 S HN 0.168 nan 8.310 nan 0.000 0.462 339 L N 0.763 121.808 121.223 -0.297 0.000 2.093 339 L HA -0.059 4.296 4.340 0.024 0.000 0.208 339 L C 2.127 178.923 176.870 -0.123 0.000 1.085 339 L CA 0.970 55.704 54.840 -0.178 0.000 0.755 339 L CB -0.451 41.473 42.059 -0.224 0.000 0.904 339 L HN 0.306 nan 8.230 nan 0.000 0.435 340 I N -0.039 120.432 120.570 -0.165 0.000 2.142 340 I HA -0.303 3.882 4.170 0.024 0.000 0.240 340 I C 2.066 178.137 176.117 -0.077 0.000 1.078 340 I CA 1.298 62.521 61.300 -0.128 0.000 1.343 340 I CB -0.270 37.625 38.000 -0.175 0.000 1.046 340 I HN 0.307 nan 8.210 nan 0.000 0.405 341 N N 0.170 118.829 118.700 -0.069 0.000 2.331 341 N HA -0.093 4.661 4.740 0.024 0.000 0.180 341 N C 1.922 177.425 175.510 -0.011 0.000 1.019 341 N CA 0.978 54.009 53.050 -0.032 0.000 0.881 341 N CB -0.090 38.384 38.487 -0.021 0.000 0.972 341 N HN 0.177 nan 8.380 nan 0.000 0.435 342 S N 0.164 115.863 115.700 -0.002 0.000 2.371 342 S HA 0.046 4.530 4.470 0.024 0.000 0.224 342 S C 2.028 176.630 174.600 0.003 0.000 1.029 342 S CA 0.835 59.052 58.200 0.028 0.000 0.978 342 S CB -0.208 63.034 63.200 0.069 0.000 0.833 342 S HN 0.467 nan 8.310 nan 0.000 0.466 343 A N 2.326 125.139 122.820 -0.011 0.000 1.933 343 A HA -0.138 4.196 4.320 0.024 0.000 0.218 343 A C 1.847 179.418 177.584 -0.021 0.000 1.175 343 A CA 1.504 53.534 52.037 -0.013 0.000 0.628 343 A CB -0.783 18.212 19.000 -0.008 0.000 0.814 343 A HN 0.606 nan 8.150 nan 0.000 0.444 344 N N -0.903 117.783 118.700 -0.023 0.000 2.120 344 N HA -0.181 4.574 4.740 0.024 0.000 0.188 344 N C 1.837 177.320 175.510 -0.045 0.000 1.024 344 N CA 1.228 54.261 53.050 -0.028 0.000 0.852 344 N CB -0.127 38.346 38.487 -0.024 0.000 1.003 344 N HN 0.477 nan 8.380 nan 0.000 0.424 345 E N 1.445 121.627 120.200 -0.031 0.000 2.110 345 E HA -0.069 4.295 4.350 0.024 0.000 0.193 345 E C 1.744 178.300 176.600 -0.072 0.000 0.988 345 E CA 0.911 57.297 56.400 -0.023 0.000 0.804 345 E CB -0.125 29.589 29.700 0.024 0.000 0.745 345 E HN 0.345 nan 8.360 nan 0.000 0.458 346 I N -0.102 120.400 120.570 -0.114 0.000 2.315 346 I HA -0.233 3.951 4.170 0.024 0.000 0.248 346 I C 2.466 178.313 176.117 -0.450 0.000 1.117 346 I CA 1.015 62.167 61.300 -0.245 0.000 1.404 346 I CB -0.183 37.637 38.000 -0.299 0.000 1.071 346 I HN 0.035 nan 8.210 nan 0.000 0.419 347 R N 0.083 120.421 120.500 -0.269 0.000 2.115 347 R HA -0.104 4.251 4.340 0.024 0.000 0.226 347 R C 2.415 178.556 176.300 -0.265 0.000 1.100 347 R CA 0.781 56.714 56.100 -0.278 0.000 0.980 347 R CB -0.243 30.013 30.300 -0.073 0.000 0.875 347 R HN 0.310 nan 8.270 nan 0.000 0.445 348 R N 0.727 121.111 120.500 -0.193 0.000 2.070 348 R HA -0.126 4.228 4.340 0.024 0.000 0.233 348 R C 2.139 178.339 176.300 -0.167 0.000 1.137 348 R CA 1.683 57.697 56.100 -0.143 0.000 0.945 348 R CB -0.262 29.986 30.300 -0.086 0.000 0.845 348 R HN 0.188 nan 8.270 nan 0.000 0.430 349 A N 0.074 122.780 122.820 -0.190 0.000 1.940 349 A HA -0.230 4.104 4.320 0.024 0.000 0.219 349 A C 2.012 179.360 177.584 -0.393 0.000 1.176 349 A CA 1.437 53.421 52.037 -0.089 0.000 0.631 349 A CB -0.886 18.137 19.000 0.038 0.000 0.814 349 A HN 0.629 nan 8.150 nan 0.000 0.446 350 Y N 0.705 120.301 120.300 -1.172 0.000 2.089 350 Y HA -0.119 4.446 4.550 0.025 0.000 0.282 350 Y C 2.701 178.299 175.900 -0.503 0.000 1.139 350 Y CA 1.368 58.728 58.100 -1.232 0.000 1.123 350 Y CB -0.892 36.597 38.460 -1.618 0.000 0.980 350 Y HN 0.303 nan 8.280 nan 0.000 0.493 351 A N 0.255 122.805 122.820 -0.451 0.000 1.892 351 A HA -0.315 4.019 4.320 0.024 0.000 0.218 351 A C 2.127 179.573 177.584 -0.229 0.000 1.188 351 A CA 2.278 54.107 52.037 -0.346 0.000 0.631 351 A CB -0.928 17.965 19.000 -0.178 0.000 0.822 351 A HN 0.711 nan 8.150 nan 0.000 0.447 352 Q N -0.905 118.831 119.800 -0.106 0.000 2.167 352 Q HA -0.030 4.325 4.340 0.024 0.000 0.202 352 Q C 2.363 178.500 176.000 0.229 0.000 0.970 352 Q CA 1.236 57.061 55.803 0.036 0.000 0.855 352 Q CB -0.372 28.397 28.738 0.051 0.000 0.911 352 Q HN 0.706 nan 8.270 nan 0.000 0.438 353 A N 0.712 123.636 122.820 0.174 0.000 1.972 353 A HA -0.133 4.201 4.320 0.024 0.000 0.219 353 A C 1.975 179.520 177.584 -0.066 0.000 1.169 353 A CA 0.949 53.025 52.037 0.066 0.000 0.635 353 A CB -0.546 18.383 19.000 -0.119 0.000 0.810 353 A HN 0.306 nan 8.150 nan 0.000 0.446 354 L N -0.612 120.477 121.223 -0.223 0.000 2.275 354 L HA -0.106 4.249 4.340 0.024 0.000 0.215 354 L C 2.100 178.906 176.870 -0.107 0.000 1.119 354 L CA 0.605 55.308 54.840 -0.227 0.000 0.790 354 L CB -0.364 41.477 42.059 -0.364 0.000 0.919 354 L HN 0.383 nan 8.230 nan 0.000 0.443 355 L N -0.940 120.249 121.223 -0.057 0.000 2.418 355 L HA 0.016 4.371 4.340 0.024 0.000 0.218 355 L C 0.848 177.728 176.870 0.016 0.000 1.125 355 L CA -0.244 54.580 54.840 -0.027 0.000 0.835 355 L CB -0.125 41.915 42.059 -0.031 0.000 0.953 355 L HN -0.047 nan 8.230 nan 0.000 0.454 356 V N 1.439 121.388 119.914 0.059 0.000 2.617 356 V HA -0.144 3.991 4.120 0.024 0.000 0.304 356 V C 0.557 176.673 176.094 0.038 0.000 1.040 356 V CA 0.233 62.583 62.300 0.084 0.000 1.149 356 V CB 0.441 32.330 31.823 0.110 0.000 0.914 356 V HN 0.174 nan 8.190 nan 0.000 0.487 357 D N 5.690 126.117 120.400 0.046 0.000 2.416 357 D HA 0.061 4.716 4.640 0.024 0.000 0.240 357 D C 1.350 177.663 176.300 0.021 0.000 1.250 357 D CA -0.332 53.683 54.000 0.025 0.000 0.967 357 D CB 0.492 41.313 40.800 0.034 0.000 1.059 357 D HN 0.358 nan 8.370 nan 0.000 0.512 358 R N 2.835 123.336 120.500 0.001 0.000 2.105 358 R HA -0.135 4.220 4.340 0.024 0.000 0.239 358 R C 1.756 178.044 176.300 -0.021 0.000 1.135 358 R CA 1.184 57.279 56.100 -0.009 0.000 0.967 358 R CB -0.781 29.506 30.300 -0.021 0.000 0.861 358 R HN 0.493 nan 8.270 nan 0.000 0.442 359 A N 1.178 123.979 122.820 -0.031 0.000 1.855 359 A HA -0.015 4.319 4.320 0.024 0.000 0.215 359 A C 2.421 179.951 177.584 -0.090 0.000 1.191 359 A CA 1.735 53.740 52.037 -0.054 0.000 0.613 359 A CB -0.668 18.301 19.000 -0.053 0.000 0.829 359 A HN 0.325 nan 8.150 nan 0.000 0.442 360 A N -0.521 122.244 122.820 -0.091 0.000 1.902 360 A HA -0.042 4.293 4.320 0.024 0.000 0.217 360 A C 2.145 179.635 177.584 -0.158 0.000 1.181 360 A CA 1.778 53.701 52.037 -0.191 0.000 0.623 360 A CB -0.665 18.294 19.000 -0.067 0.000 0.818 360 A HN 0.702 nan 8.150 nan 0.000 0.443 361 L N -0.092 121.148 121.223 0.029 0.000 1.989 361 L HA -0.135 4.220 4.340 0.024 0.000 0.211 361 L C 2.575 179.475 176.870 0.051 0.000 1.071 361 L CA 2.730 57.640 54.840 0.117 0.000 0.749 361 L CB -0.930 41.178 42.059 0.081 0.000 0.890 361 L HN 0.331 nan 8.230 nan 0.000 0.431 362 S N -0.719 114.974 115.700 -0.012 0.000 2.400 362 S HA -0.133 4.352 4.470 0.024 0.000 0.232 362 S C 1.971 176.541 174.600 -0.050 0.000 1.025 362 S CA 1.243 59.427 58.200 -0.026 0.000 0.993 362 S CB -0.812 62.365 63.200 -0.039 0.000 0.808 362 S HN 0.703 nan 8.310 nan 0.000 0.478 363 G N -0.752 107.971 108.800 -0.129 0.000 2.394 363 G HA2 -0.101 3.874 3.960 0.024 0.000 0.215 363 G HA3 -0.101 3.874 3.960 0.024 0.000 0.215 363 G C 1.101 175.921 174.900 -0.134 0.000 1.165 363 G CA 0.635 45.622 45.100 -0.188 0.000 0.784 363 G HN 0.569 nan 8.290 nan 0.000 0.535 364 Y N 1.144 121.441 120.300 -0.004 0.000 2.293 364 Y HA -0.035 4.514 4.550 -0.002 0.000 0.291 364 Y C 3.091 178.989 175.900 -0.003 0.000 1.137 364 Y CA 1.037 59.135 58.100 -0.002 0.000 1.202 364 Y CB -0.364 38.097 38.460 0.002 0.000 0.990 364 Y HN 0.300 nan 8.280 nan 0.000 0.537 365 Q N -0.322 119.559 119.800 0.135 0.000 2.083 365 Q HA -0.153 4.202 4.340 0.024 0.000 0.198 365 Q C 1.977 178.004 176.000 0.045 0.000 0.969 365 Q CA 1.141 56.987 55.803 0.073 0.000 0.838 365 Q CB -0.109 28.653 28.738 0.040 0.000 0.900 365 Q HN 0.373 nan 8.270 nan 0.000 0.436 366 E N 0.992 121.208 120.200 0.026 0.000 2.153 366 E HA -0.153 4.211 4.350 0.024 0.000 0.194 366 E C 1.077 177.690 176.600 0.022 0.000 0.988 366 E CA 0.985 57.392 56.400 0.011 0.000 0.811 366 E CB -0.012 29.682 29.700 -0.010 0.000 0.746 366 E HN 0.320 nan 8.360 nan 0.000 0.466 367 D N -0.044 120.381 120.400 0.042 0.000 2.340 367 D HA 0.005 4.660 4.640 0.024 0.000 0.220 367 D C -0.176 176.160 176.300 0.060 0.000 1.039 367 D CA 0.034 54.066 54.000 0.053 0.000 0.866 367 D CB -0.214 40.634 40.800 0.080 0.000 0.913 367 D HN 0.153 nan 8.370 nan 0.000 0.523 368 N N 0.939 119.674 118.700 0.060 0.000 2.754 368 N HA -0.186 4.568 4.740 0.024 0.000 0.248 368 N C -0.716 174.822 175.510 0.047 0.000 1.093 368 N CA 0.444 53.521 53.050 0.045 0.000 0.699 368 N CB -0.638 37.866 38.487 0.028 0.000 1.016 368 N HN 0.054 nan 8.380 nan 0.000 0.552 369 D N 0.073 120.520 120.400 0.079 0.000 2.631 369 D HA 0.448 5.103 4.640 0.024 0.000 0.227 369 D C 1.154 177.445 176.300 -0.016 0.000 1.146 369 D CA 0.370 54.396 54.000 0.043 0.000 1.009 369 D CB 0.041 40.912 40.800 0.119 0.000 1.057 369 D HN 0.384 nan 8.370 nan 0.000 0.509 370 A N 3.287 126.099 122.820 -0.013 0.000 1.892 370 A HA -0.205 4.130 4.320 0.024 0.000 0.218 370 A C 2.127 179.677 177.584 -0.057 0.000 1.188 370 A CA 1.120 53.144 52.037 -0.021 0.000 0.631 370 A CB -0.597 18.397 19.000 -0.011 0.000 0.822 370 A HN 0.601 nan 8.150 nan 0.000 0.447 371 L N -1.362 119.814 121.223 -0.078 0.000 2.012 371 L HA -0.196 4.159 4.340 0.024 0.000 0.210 371 L C 2.481 179.247 176.870 -0.174 0.000 1.073 371 L CA 1.844 56.624 54.840 -0.100 0.000 0.748 371 L CB -0.207 41.799 42.059 -0.090 0.000 0.891 371 L HN 0.301 nan 8.230 nan 0.000 0.431 372 M N -0.826 118.583 119.600 -0.319 0.000 2.394 372 M HA -0.057 4.438 4.480 0.024 0.000 0.264 372 M C 2.319 178.299 176.300 -0.533 0.000 1.073 372 M CA 1.391 56.321 55.300 -0.617 0.000 1.111 372 M CB -1.383 30.435 32.600 -1.304 0.000 1.401 372 M HN 0.454 nan 8.290 nan 0.000 0.448 373 A N -0.837 121.830 122.820 -0.256 0.000 1.897 373 A HA -0.110 4.225 4.320 0.024 0.000 0.215 373 A C 2.374 179.968 177.584 0.016 0.000 1.181 373 A CA 2.092 54.123 52.037 -0.011 0.000 0.620 373 A CB -0.972 18.062 19.000 0.057 0.000 0.821 373 A HN 0.403 nan 8.150 nan 0.000 0.443 374 T N -0.976 113.573 114.554 -0.008 0.000 2.904 374 T HA -0.094 4.270 4.350 0.024 0.000 0.267 374 T C 1.912 176.637 174.700 0.041 0.000 1.059 374 T CA 1.721 63.846 62.100 0.042 0.000 1.137 374 T CB -0.183 68.703 68.868 0.030 0.000 0.879 374 T HN 0.562 nan 8.240 nan 0.000 0.467 375 E N 0.518 120.702 120.200 -0.027 0.000 2.150 375 E HA -0.058 4.307 4.350 0.024 0.000 0.193 375 E C 2.160 178.766 176.600 0.010 0.000 0.985 375 E CA 1.447 57.828 56.400 -0.032 0.000 0.814 375 E CB -0.629 29.017 29.700 -0.091 0.000 0.752 375 E HN 0.381 nan 8.360 nan 0.000 0.466 376 T N 0.912 115.483 114.554 0.028 0.000 2.788 376 T HA -0.093 4.272 4.350 0.024 0.000 0.268 376 T C 1.746 176.526 174.700 0.134 0.000 1.044 376 T CA 1.308 63.467 62.100 0.099 0.000 1.139 376 T CB -0.174 68.799 68.868 0.175 0.000 0.867 376 T HN 0.139 nan 8.240 nan 0.000 0.454 377 L N 0.317 121.645 121.223 0.176 0.000 2.044 377 L HA -0.038 4.317 4.340 0.024 0.000 0.205 377 L C 2.761 179.771 176.870 0.235 0.000 1.075 377 L CA 0.952 55.980 54.840 0.313 0.000 0.747 377 L CB -0.458 41.848 42.059 0.411 0.000 0.903 377 L HN 0.042 nan 8.230 nan 0.000 0.435 378 K N 0.582 121.074 120.400 0.152 0.000 2.160 378 K HA -0.171 4.164 4.320 0.024 0.000 0.206 378 K C 2.138 178.739 176.600 0.002 0.000 1.047 378 K CA 1.345 57.664 56.287 0.054 0.000 0.930 378 K CB -0.354 32.141 32.500 -0.009 0.000 0.720 378 K HN 0.329 nan 8.250 nan 0.000 0.450 379 R N 0.035 120.541 120.500 0.010 0.000 2.096 379 R HA -0.070 4.284 4.340 0.024 0.000 0.235 379 R C 2.332 178.606 176.300 -0.044 0.000 1.127 379 R CA 1.298 57.387 56.100 -0.020 0.000 0.968 379 R CB -0.296 30.006 30.300 0.003 0.000 0.861 379 R HN 0.181 nan 8.270 nan 0.000 0.440 380 A N 0.324 123.140 122.820 -0.007 0.000 1.854 380 A HA -0.194 4.141 4.320 0.024 0.000 0.214 380 A C 1.976 179.453 177.584 -0.178 0.000 1.192 380 A CA 1.027 53.049 52.037 -0.025 0.000 0.611 380 A CB -0.783 18.296 19.000 0.131 0.000 0.832 380 A HN 0.417 nan 8.150 nan 0.000 0.442 381 Y N 0.929 120.926 120.300 -0.505 0.000 2.165 381 Y HA -0.212 4.354 4.550 0.026 0.000 0.286 381 Y C 2.382 178.054 175.900 -0.380 0.000 1.155 381 Y CA 2.092 59.743 58.100 -0.748 0.000 1.164 381 Y CB -0.276 37.630 38.460 -0.923 0.000 0.978 381 Y HN 0.243 nan 8.280 nan 0.000 0.513 382 R N -0.261 119.996 120.500 -0.404 0.000 2.237 382 R HA -0.032 4.322 4.340 0.024 0.000 0.219 382 R C 0.400 176.506 176.300 -0.324 0.000 1.080 382 R CA 0.974 56.841 56.100 -0.387 0.000 0.995 382 R CB -0.654 29.529 30.300 -0.195 0.000 0.875 382 R HN 0.190 nan 8.270 nan 0.000 0.462 383 T N 1.667 116.056 114.554 -0.275 0.000 2.853 383 T HA -0.034 4.331 4.350 0.024 0.000 0.298 383 T C -0.122 174.447 174.700 -0.218 0.000 0.978 383 T CA -0.077 61.901 62.100 -0.204 0.000 1.152 383 T CB 0.882 69.657 68.868 -0.155 0.000 0.914 383 T HN -0.008 nan 8.240 nan 0.000 0.539 384 D N 3.397 123.694 120.400 -0.172 0.000 2.402 384 D HA 0.097 4.752 4.640 0.024 0.000 0.235 384 D C 1.055 177.286 176.300 -0.115 0.000 1.226 384 D CA -0.667 53.244 54.000 -0.149 0.000 0.918 384 D CB 0.315 41.045 40.800 -0.118 0.000 1.043 384 D HN 0.359 nan 8.370 nan 0.000 0.506 385 V N 1.658 121.503 119.914 -0.115 0.000 3.499 385 V HA 0.158 4.292 4.120 0.024 0.000 0.308 385 V C 1.599 177.665 176.094 -0.046 0.000 1.319 385 V CA -0.033 62.218 62.300 -0.082 0.000 1.194 385 V CB 0.109 31.876 31.823 -0.094 0.000 1.072 385 V HN 0.254 nan 8.190 nan 0.000 0.426 386 E N 2.722 122.895 120.200 -0.046 0.000 2.085 386 E HA -0.098 4.266 4.350 0.024 0.000 0.194 386 E C -0.189 176.419 176.600 0.013 0.000 0.994 386 E CA 2.349 58.735 56.400 -0.023 0.000 0.801 386 E CB -1.426 28.257 29.700 -0.029 0.000 0.743 386 E HN 0.519 nan 8.360 nan 0.000 0.453 387 P HA -0.129 nan 4.420 nan 0.000 0.218 387 P C 1.002 178.417 177.300 0.192 0.000 1.148 387 P CA 1.014 64.183 63.100 0.115 0.000 0.822 387 P CB 0.018 31.800 31.700 0.136 0.000 0.784 388 I N -1.202 119.465 120.570 0.162 0.000 2.202 388 I HA -0.174 4.011 4.170 0.024 0.000 0.242 388 I C 2.311 178.478 176.117 0.084 0.000 1.091 388 I CA 1.201 62.613 61.300 0.187 0.000 1.368 388 I CB -1.670 36.381 38.000 0.084 0.000 1.058 388 I HN -0.081 nan 8.210 nan 0.000 0.410 389 L N 0.128 121.372 121.223 0.034 0.000 2.046 389 L HA -0.189 4.165 4.340 0.024 0.000 0.208 389 L C 2.686 179.559 176.870 0.005 0.000 1.077 389 L CA 1.495 56.342 54.840 0.012 0.000 0.747 389 L CB -0.995 41.059 42.059 -0.008 0.000 0.896 389 L HN 0.211 nan 8.230 nan 0.000 0.432 390 A N 0.150 122.972 122.820 0.003 0.000 1.877 390 A HA -0.248 4.087 4.320 0.024 0.000 0.216 390 A C 2.210 179.765 177.584 -0.047 0.000 1.186 390 A CA 1.879 53.907 52.037 -0.015 0.000 0.620 390 A CB -0.478 18.516 19.000 -0.010 0.000 0.822 390 A HN 0.395 nan 8.150 nan 0.000 0.443 391 E N 0.406 120.555 120.200 -0.085 0.000 2.077 391 E HA -0.080 4.285 4.350 0.024 0.000 0.193 391 E C 1.997 178.521 176.600 -0.127 0.000 0.989 391 E CA 1.670 57.949 56.400 -0.201 0.000 0.800 391 E CB -0.530 28.867 29.700 -0.506 0.000 0.746 391 E HN 0.455 nan 8.360 nan 0.000 0.452 392 A N 0.857 123.641 122.820 -0.060 0.000 1.908 392 A HA -0.229 4.105 4.320 0.024 0.000 0.218 392 A C 2.258 179.838 177.584 -0.008 0.000 1.181 392 A CA 1.839 53.866 52.037 -0.017 0.000 0.627 392 A CB -0.529 18.483 19.000 0.020 0.000 0.818 392 A HN 0.229 nan 8.150 nan 0.000 0.445 393 R N -1.262 119.232 120.500 -0.010 0.000 2.066 393 R HA -0.083 4.271 4.340 0.024 0.000 0.232 393 R C 2.553 178.842 176.300 -0.017 0.000 1.131 393 R CA 1.374 57.473 56.100 -0.002 0.000 0.955 393 R CB -0.328 29.969 30.300 -0.004 0.000 0.851 393 R HN 0.549 nan 8.270 nan 0.000 0.432 394 R N 1.094 121.569 120.500 -0.041 0.000 2.091 394 R HA -0.120 4.235 4.340 0.024 0.000 0.238 394 R C 2.061 178.333 176.300 -0.047 0.000 1.136 394 R CA 1.530 57.599 56.100 -0.051 0.000 0.959 394 R CB -0.003 30.251 30.300 -0.078 0.000 0.856 394 R HN 0.150 nan 8.270 nan 0.000 0.437 395 R N -0.735 119.734 120.500 -0.051 0.000 2.235 395 R HA -0.032 4.323 4.340 0.024 0.000 0.213 395 R C 1.286 177.581 176.300 -0.008 0.000 1.059 395 R CA 1.524 57.602 56.100 -0.037 0.000 0.997 395 R CB 0.164 30.439 30.300 -0.043 0.000 0.884 395 R HN 0.339 nan 8.270 nan 0.000 0.462 396 T N -3.975 110.581 114.554 0.004 0.000 3.129 396 T HA 0.326 4.691 4.350 0.024 0.000 0.267 396 T C 1.087 175.800 174.700 0.022 0.000 1.018 396 T CA 0.193 62.309 62.100 0.027 0.000 0.903 396 T CB 1.247 70.150 68.868 0.058 0.000 1.067 396 T HN 0.298 nan 8.240 nan 0.000 0.549 397 G N 0.213 109.015 108.800 0.003 0.000 2.176 397 G HA2 -0.044 3.931 3.960 0.024 0.000 0.232 397 G HA3 -0.044 3.931 3.960 0.024 0.000 0.232 397 G C 0.459 175.355 174.900 -0.007 0.000 0.986 397 G CA -0.299 44.799 45.100 -0.003 0.000 0.643 397 G HN 0.990 nan 8.290 nan 0.000 0.522 398 G N -0.319 108.479 108.800 -0.003 0.000 2.543 398 G HA2 0.792 4.767 3.960 0.024 0.000 0.290 398 G HA3 0.792 4.767 3.960 0.024 0.000 0.290 398 G C 0.241 175.132 174.900 -0.015 0.000 1.310 398 G CA 0.306 45.404 45.100 -0.005 0.000 1.025 398 G HN 1.504 nan 8.290 nan 0.000 0.502 399 A N -1.108 121.705 122.820 -0.011 0.000 2.305 399 A HA 0.548 4.883 4.320 0.024 0.000 0.322 399 A C 1.242 178.818 177.584 -0.013 0.000 1.187 399 A CA -0.504 51.526 52.037 -0.012 0.000 0.825 399 A CB 1.479 20.478 19.000 -0.002 0.000 1.164 399 A HN 0.700 nan 8.150 nan 0.000 0.498 400 V N 1.310 121.214 119.914 -0.017 0.000 2.282 400 V HA -0.132 4.002 4.120 0.024 0.000 0.249 400 V C 0.892 176.980 176.094 -0.010 0.000 1.057 400 V CA 2.422 64.711 62.300 -0.018 0.000 1.032 400 V CB -0.350 31.461 31.823 -0.020 0.000 0.645 400 V HN 0.886 nan 8.190 nan 0.000 0.447 401 D N -1.289 119.109 120.400 -0.003 0.000 2.438 401 D HA 0.246 4.900 4.640 0.024 0.000 0.257 401 D C -1.951 174.356 176.300 0.012 0.000 1.148 401 D CA -2.080 51.922 54.000 0.003 0.000 0.902 401 D CB 1.963 42.766 40.800 0.006 0.000 1.062 401 D HN 0.053 nan 8.370 nan 0.000 0.518 402 P HA -0.182 nan 4.420 nan 0.000 0.214 402 P C 1.676 179.003 177.300 0.045 0.000 1.169 402 P CA 0.728 63.835 63.100 0.011 0.000 0.908 402 P CB 0.481 32.171 31.700 -0.018 0.000 0.791 403 V N -0.140 119.793 119.914 0.033 0.000 2.343 403 V HA -0.265 3.869 4.120 0.024 0.000 0.247 403 V C 2.467 178.639 176.094 0.129 0.000 1.051 403 V CA 2.261 64.608 62.300 0.077 0.000 1.036 403 V CB -1.776 30.070 31.823 0.037 0.000 0.654 403 V HN 0.109 nan 8.190 nan 0.000 0.451 404 A N -0.238 122.626 122.820 0.073 0.000 1.902 404 A HA -0.239 4.096 4.320 0.024 0.000 0.217 404 A C 2.403 180.023 177.584 0.060 0.000 1.181 404 A CA 2.598 54.670 52.037 0.058 0.000 0.623 404 A CB -1.010 18.009 19.000 0.031 0.000 0.818 404 A HN 0.507 nan 8.150 nan 0.000 0.443 405 T N -1.605 112.986 114.554 0.063 0.000 2.777 405 T HA -0.156 4.208 4.350 0.024 0.000 0.266 405 T C 1.788 176.535 174.700 0.079 0.000 1.040 405 T CA 1.583 63.714 62.100 0.052 0.000 1.141 405 T CB -0.433 68.458 68.868 0.039 0.000 0.868 405 T HN 0.592 nan 8.240 nan 0.000 0.444 406 Y N 2.240 122.535 120.300 -0.008 0.000 2.224 406 Y HA -0.127 4.438 4.550 0.025 0.000 0.289 406 Y C 2.410 178.332 175.900 0.037 0.000 1.146 406 Y CA 1.227 59.328 58.100 0.001 0.000 1.182 406 Y CB -0.149 38.299 38.460 -0.019 0.000 0.983 406 Y HN 0.015 nan 8.280 nan 0.000 0.524 407 R N -0.187 120.308 120.500 -0.007 0.000 2.073 407 R HA -0.037 4.318 4.340 0.024 0.000 0.229 407 R C 2.483 178.729 176.300 -0.090 0.000 1.120 407 R CA 1.012 57.060 56.100 -0.087 0.000 0.967 407 R CB -0.605 29.714 30.300 0.032 0.000 0.862 407 R HN 0.408 nan 8.270 nan 0.000 0.436 408 A N 1.159 123.955 122.820 -0.040 0.000 2.067 408 A HA -0.136 4.198 4.320 0.024 0.000 0.219 408 A C 2.123 179.679 177.584 -0.045 0.000 1.158 408 A CA 1.657 53.675 52.037 -0.033 0.000 0.661 408 A CB -0.358 18.634 19.000 -0.013 0.000 0.801 408 A HN 0.417 nan 8.150 nan 0.000 0.452 409 S N -1.469 114.193 115.700 -0.064 0.000 2.489 409 S HA 0.301 4.786 4.470 0.024 0.000 0.228 409 S C 1.516 176.082 174.600 -0.056 0.000 0.995 409 S CA 1.102 59.277 58.200 -0.042 0.000 0.934 409 S CB -0.631 62.563 63.200 -0.011 0.000 0.771 409 S HN 1.893 nan 8.310 nan 0.000 0.522 410 G N 0.565 109.295 108.800 -0.117 0.000 2.179 410 G HA2 -0.394 3.580 3.960 0.024 0.000 0.257 410 G HA3 -0.394 3.580 3.960 0.024 0.000 0.257 410 G C 0.204 175.031 174.900 -0.121 0.000 1.010 410 G CA 0.529 45.560 45.100 -0.115 0.000 0.736 410 G HN 0.653 nan 8.290 nan 0.000 0.513 411 Y N 0.660 120.788 120.300 -0.286 0.000 2.128 411 Y HA -0.182 4.383 4.550 0.025 0.000 0.284 411 Y C 2.813 178.635 175.900 -0.130 0.000 1.154 411 Y CA 2.651 60.634 58.100 -0.196 0.000 1.149 411 Y CB -0.131 38.211 38.460 -0.197 0.000 0.976 411 Y HN 0.322 nan 8.280 nan 0.000 0.505 412 R N 1.002 121.427 120.500 -0.124 0.000 2.091 412 R HA -0.147 4.208 4.340 0.024 0.000 0.238 412 R C 2.207 178.449 176.300 -0.097 0.000 1.136 412 R CA 1.798 57.882 56.100 -0.027 0.000 0.959 412 R CB -1.198 29.139 30.300 0.062 0.000 0.856 412 R HN 0.415 nan 8.270 nan 0.000 0.437 413 A N 0.630 123.386 122.820 -0.106 0.000 1.969 413 A HA -0.123 4.211 4.320 0.024 0.000 0.218 413 A C 2.261 179.776 177.584 -0.114 0.000 1.169 413 A CA 1.460 53.447 52.037 -0.085 0.000 0.635 413 A CB -0.604 18.355 19.000 -0.067 0.000 0.810 413 A HN 0.428 nan 8.150 nan 0.000 0.445 414 R N 0.330 120.724 120.500 -0.176 0.000 2.062 414 R HA -0.117 4.237 4.340 0.024 0.000 0.231 414 R C 1.976 178.148 176.300 -0.213 0.000 1.136 414 R CA 2.194 58.180 56.100 -0.190 0.000 0.948 414 R CB -0.559 29.603 30.300 -0.230 0.000 0.845 414 R HN 0.477 nan 8.270 nan 0.000 0.430 415 V N -1.469 118.249 119.914 -0.327 0.000 2.970 415 V HA 0.068 4.203 4.120 0.024 0.000 0.260 415 V C 2.278 178.306 176.094 -0.109 0.000 1.100 415 V CA 1.386 63.546 62.300 -0.234 0.000 1.122 415 V CB -0.767 30.886 31.823 -0.282 0.000 0.721 415 V HN 0.375 nan 8.190 nan 0.000 0.483 416 A N 0.852 123.616 122.820 -0.094 0.000 1.930 416 A HA 0.175 4.510 4.320 0.024 0.000 0.217 416 A C 2.429 179.992 177.584 -0.035 0.000 1.175 416 A CA 1.901 53.913 52.037 -0.042 0.000 0.627 416 A CB -0.832 18.149 19.000 -0.031 0.000 0.815 416 A HN 0.880 nan 8.150 nan 0.000 0.443 417 A N -0.309 122.481 122.820 -0.049 0.000 2.014 417 A HA -0.049 4.285 4.320 0.024 0.000 0.218 417 A C 1.820 179.386 177.584 -0.030 0.000 1.163 417 A CA 1.376 53.392 52.037 -0.035 0.000 0.652 417 A CB -0.310 18.666 19.000 -0.040 0.000 0.808 417 A HN 0.622 nan 8.150 nan 0.000 0.449 418 E N -0.690 119.486 120.200 -0.040 0.000 2.318 418 E HA 0.023 4.387 4.350 0.024 0.000 0.193 418 E C 0.099 176.693 176.600 -0.010 0.000 0.998 418 E CA 0.198 56.582 56.400 -0.026 0.000 0.859 418 E CB 0.174 29.852 29.700 -0.036 0.000 0.812 418 E HN 0.422 nan 8.360 nan 0.000 0.492 419 R N 2.334 122.829 120.500 -0.010 0.000 2.312 419 R HA 0.231 4.585 4.340 0.024 0.000 0.310 419 R C -2.498 173.807 176.300 0.009 0.000 1.064 419 R CA -1.783 54.321 56.100 0.007 0.000 0.983 419 R CB 0.914 31.222 30.300 0.014 0.000 1.139 419 R HN -0.013 nan 8.270 nan 0.000 0.536 420 P HA -0.003 nan 4.420 nan 0.000 0.264 420 P C -0.436 176.873 177.300 0.016 0.000 1.193 420 P CA 0.082 63.188 63.100 0.011 0.000 0.763 420 P CB 1.076 32.783 31.700 0.011 0.000 0.810 421 A N 3.171 126.000 122.820 0.016 0.000 2.246 421 A HA 0.313 4.648 4.320 0.024 0.000 0.291 421 A C 1.783 179.379 177.584 0.019 0.000 1.103 421 A CA -0.197 51.852 52.037 0.020 0.000 0.844 421 A CB -0.188 18.826 19.000 0.025 0.000 1.136 421 A HN 0.500 nan 8.150 nan 0.000 0.500 422 S N -1.645 114.066 115.700 0.019 0.000 2.383 422 S HA 0.022 4.507 4.470 0.024 0.000 0.229 422 S C 0.938 175.548 174.600 0.017 0.000 1.030 422 S CA 1.585 59.794 58.200 0.016 0.000 1.002 422 S CB -0.691 62.517 63.200 0.014 0.000 0.829 422 S HN 1.457 nan 8.310 nan 0.000 0.467 423 V N 0.000 119.927 119.914 0.021 0.000 2.409 423 V HA 0.000 4.135 4.120 0.024 0.000 0.244 423 V CA 0.000 62.312 62.300 0.021 0.000 1.235 423 V CB 0.000 31.837 31.823 0.023 0.000 1.184 423 V HN 0.000 nan 8.190 nan 0.000 0.556