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 1khb_1_A DATA FIRST_RESID 10 DATA SEQUENCE NLSAKVVQGS LDSLPQAVRE FLENNAELCQ PDHIHICDGS EEENGRLLGQ DATA SEQUENCE MEEEGILRRL KKYDNCWLAL TDPRDVARIE SKTVIVTQEQ RDTVPIPKTG DATA SEQUENCE LSQLGRWMSE EDFEKAFNAR FPGCMKGRTM YVIPFSMGPL GSPLSKIGIE DATA SEQUENCE LTDSPYVVAS MRIMTRMGTP VLEALGDGEF VKCLHSVGCP LPLQKPLVNN DATA SEQUENCE WPCNPELTLI AHLPDRREII SFGSGYGGNS LLGKKCFALR MASRLAKEEG DATA SEQUENCE WLAEHMLVLG ITNPEGEKKY LAAAFPSACG KTNLAMMNPS LPGWKVECVG DATA SEQUENCE DDIAWMKFDA QGHLRAINPE NGFFGVAPGT SVKTNPNAIK TIQKNTIFTN DATA SEQUENCE VAETSDGGVY WEGIDEPLAS GVTITSWKNK EWSSEDGEPC AHPNSRFCTP DATA SEQUENCE ASQCPIIDAA WESPEGVPIE GIIFGGRRPA GVPLVYEALS WQHGVFVGAA DATA SEQUENCE MRSEAXXXXX XXXKIIMHDP FAMRPFFGYN FGKYLAHWLS MAQHPAAKLP DATA SEQUENCE KIFHVNWFRK DKEGKFLWPG FGENSRVLEW MFNRIDGXXS TKLTPIGYIP DATA SEQUENCE KEDALNLKGL GHINMMELFS ISKEFWDKEV EDIEKYLVDQ VNADLPCEIE DATA SEQUENCE REILALKQRI SQM 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 10 N HA 0.000 nan 4.740 nan 0.000 0.220 10 N C 0.000 175.502 175.510 -0.013 0.000 1.280 10 N CA 0.000 53.045 53.050 -0.009 0.000 0.885 10 N CB 0.000 38.484 38.487 -0.005 0.000 1.341 11 L N 2.086 123.302 121.223 -0.012 0.000 2.042 11 L HA -0.052 4.287 4.340 -0.003 0.000 0.210 11 L C 2.046 178.908 176.870 -0.013 0.000 1.076 11 L CA 2.545 57.376 54.840 -0.016 0.000 0.749 11 L CB -1.202 40.850 42.059 -0.012 0.000 0.893 11 L HN 0.692 nan 8.230 nan 0.000 0.432 12 S N -0.504 115.192 115.700 -0.007 0.000 2.407 12 S HA -0.282 4.186 4.470 -0.003 0.000 0.235 12 S C 2.101 176.701 174.600 0.000 0.000 1.036 12 S CA 1.121 59.319 58.200 -0.003 0.000 1.013 12 S CB -1.202 61.997 63.200 -0.001 0.000 0.820 12 S HN 0.534 nan 8.310 nan 0.000 0.476 13 A N 1.802 124.620 122.820 -0.003 0.000 2.070 13 A HA -0.013 4.306 4.320 -0.003 0.000 0.220 13 A C 2.155 179.747 177.584 0.014 0.000 1.159 13 A CA 1.341 53.379 52.037 0.002 0.000 0.656 13 A CB -0.399 18.597 19.000 -0.007 0.000 0.800 13 A HN 0.624 nan 8.150 nan 0.000 0.453 14 K N -0.535 119.863 120.400 -0.002 0.000 2.379 14 K HA 0.182 4.501 4.320 -0.003 0.000 0.194 14 K C -0.269 176.382 176.600 0.084 0.000 1.031 14 K CA -0.101 56.185 56.287 -0.000 0.000 1.037 14 K CB 0.422 32.870 32.500 -0.087 0.000 0.824 14 K HN 0.241 nan 8.250 nan 0.000 0.516 15 V N 2.944 122.884 119.914 0.043 0.000 2.446 15 V HA -0.051 4.067 4.120 -0.003 0.000 0.276 15 V C 1.259 177.367 176.094 0.024 0.000 1.030 15 V CA 0.167 62.482 62.300 0.025 0.000 1.033 15 V CB 0.908 32.730 31.823 -0.003 0.000 0.993 15 V HN 0.125 nan 8.190 nan 0.000 0.477 16 V N 1.800 121.717 119.914 0.005 0.000 3.644 16 V HA 0.319 4.438 4.120 -0.003 0.000 0.267 16 V C 0.412 176.442 176.094 -0.105 0.000 1.277 16 V CA 0.462 62.739 62.300 -0.039 0.000 1.096 16 V CB -0.068 31.710 31.823 -0.075 0.000 0.828 16 V HN 0.833 nan 8.190 nan 0.000 0.446 17 Q N 0.054 119.746 119.800 -0.181 0.000 2.284 17 Q HA 0.559 4.897 4.340 -0.003 0.000 0.269 17 Q C -0.184 175.701 176.000 -0.192 0.000 1.026 17 Q CA 0.306 55.949 55.803 -0.267 0.000 0.831 17 Q CB 1.886 30.269 28.738 -0.591 0.000 1.322 17 Q HN 0.953 nan 8.270 nan 0.000 0.419 18 G N 1.642 110.370 108.800 -0.121 0.000 2.660 18 G HA2 -0.124 3.835 3.960 -0.003 0.000 0.247 18 G HA3 -0.124 3.835 3.960 -0.003 0.000 0.247 18 G C -1.105 173.768 174.900 -0.045 0.000 1.328 18 G CA -0.235 44.821 45.100 -0.073 0.000 0.884 18 G HN 0.866 nan 8.290 nan 0.000 0.531 19 S N -1.328 114.355 115.700 -0.028 0.000 2.571 19 S HA 0.603 5.071 4.470 -0.003 0.000 0.284 19 S C 1.384 175.979 174.600 -0.010 0.000 1.128 19 S CA 0.028 58.218 58.200 -0.017 0.000 0.970 19 S CB 1.411 64.604 63.200 -0.013 0.000 1.039 19 S HN 1.011 nan 8.310 nan 0.000 0.485 20 L N 2.762 123.981 121.223 -0.006 0.000 2.127 20 L HA -0.099 4.239 4.340 -0.003 0.000 0.211 20 L C 1.653 178.526 176.870 0.005 0.000 1.089 20 L CA 1.267 56.108 54.840 0.001 0.000 0.757 20 L CB -0.251 41.810 42.059 0.003 0.000 0.899 20 L HN 0.706 nan 8.230 nan 0.000 0.434 21 D N -0.720 119.681 120.400 0.003 0.000 2.312 21 D HA -0.101 4.538 4.640 -0.003 0.000 0.211 21 D C 2.140 178.443 176.300 0.004 0.000 0.964 21 D CA 1.435 55.438 54.000 0.005 0.000 0.877 21 D CB 0.169 40.971 40.800 0.003 0.000 0.924 21 D HN 0.399 nan 8.370 nan 0.000 0.515 22 S N -0.274 115.426 115.700 0.000 0.000 2.558 22 S HA 0.061 4.529 4.470 -0.003 0.000 0.217 22 S C 0.946 175.545 174.600 -0.001 0.000 0.975 22 S CA -0.267 57.933 58.200 -0.001 0.000 0.912 22 S CB -0.075 63.121 63.200 -0.005 0.000 0.776 22 S HN 0.063 nan 8.310 nan 0.000 0.526 23 L N 2.156 123.381 121.223 0.002 0.000 2.350 23 L HA 0.479 4.818 4.340 -0.003 0.000 0.275 23 L C -2.446 174.430 176.870 0.011 0.000 1.099 23 L CA -2.508 52.332 54.840 0.001 0.000 0.808 23 L CB 0.254 42.316 42.059 0.006 0.000 1.149 23 L HN -0.048 nan 8.230 nan 0.000 0.442 24 P HA -0.036 nan 4.420 nan 0.000 0.266 24 P C 0.089 177.423 177.300 0.056 0.000 1.195 24 P CA -0.153 62.965 63.100 0.030 0.000 0.768 24 P CB 0.632 32.350 31.700 0.030 0.000 0.838 25 Q N 3.827 123.664 119.800 0.063 0.000 2.112 25 Q HA -0.235 4.103 4.340 -0.003 0.000 0.206 25 Q C 1.903 177.974 176.000 0.119 0.000 0.987 25 Q CA 2.577 58.424 55.803 0.074 0.000 0.858 25 Q CB -1.120 27.652 28.738 0.058 0.000 0.905 25 Q HN 0.533 nan 8.270 nan 0.000 0.420 26 A N -0.847 122.069 122.820 0.160 0.000 1.969 26 A HA -0.095 4.224 4.320 -0.003 0.000 0.218 26 A C 2.243 180.062 177.584 0.392 0.000 1.169 26 A CA 1.488 53.675 52.037 0.250 0.000 0.635 26 A CB -0.607 18.551 19.000 0.264 0.000 0.810 26 A HN 0.276 nan 8.150 nan 0.000 0.445 27 V N 0.051 120.124 119.914 0.264 0.000 2.358 27 V HA -0.228 3.890 4.120 -0.003 0.000 0.246 27 V C 2.619 178.823 176.094 0.183 0.000 1.047 27 V CA 2.142 64.514 62.300 0.121 0.000 1.035 27 V CB -0.802 30.941 31.823 -0.134 0.000 0.658 27 V HN 0.691 nan 8.190 nan 0.000 0.452 28 R N 0.263 120.835 120.500 0.121 0.000 2.091 28 R HA -0.211 4.127 4.340 -0.003 0.000 0.238 28 R C 2.239 178.611 176.300 0.120 0.000 1.136 28 R CA 2.045 58.201 56.100 0.092 0.000 0.959 28 R CB -0.203 30.134 30.300 0.061 0.000 0.856 28 R HN 0.629 nan 8.270 nan 0.000 0.437 29 E N -0.376 119.920 120.200 0.160 0.000 2.110 29 E HA -0.208 4.140 4.350 -0.003 0.000 0.193 29 E C 1.728 178.457 176.600 0.216 0.000 0.988 29 E CA 1.249 57.742 56.400 0.156 0.000 0.804 29 E CB -0.248 29.537 29.700 0.142 0.000 0.745 29 E HN 0.302 nan 8.360 nan 0.000 0.458 30 F N 1.765 121.793 119.950 0.130 0.000 2.102 30 F HA -0.179 4.347 4.527 -0.002 0.000 0.298 30 F C 2.037 177.903 175.800 0.110 0.000 1.105 30 F CA 0.975 59.064 58.000 0.147 0.000 1.239 30 F CB -0.443 38.722 39.000 0.276 0.000 0.991 30 F HN 0.000 nan 8.300 nan 0.000 0.474 31 L N 0.960 122.136 121.223 -0.078 0.000 1.994 31 L HA -0.163 4.176 4.340 -0.003 0.000 0.208 31 L C 2.206 179.015 176.870 -0.102 0.000 1.071 31 L CA 2.063 56.792 54.840 -0.186 0.000 0.745 31 L CB -1.295 40.731 42.059 -0.056 0.000 0.892 31 L HN 0.269 nan 8.230 nan 0.000 0.431 32 E N -0.348 119.842 120.200 -0.018 0.000 2.049 32 E HA -0.258 4.091 4.350 -0.003 0.000 0.198 32 E C 1.956 178.554 176.600 -0.004 0.000 1.007 32 E CA 1.574 57.973 56.400 -0.003 0.000 0.809 32 E CB -0.230 29.485 29.700 0.024 0.000 0.749 32 E HN 0.549 nan 8.360 nan 0.000 0.450 33 N N 0.852 119.563 118.700 0.018 0.000 2.069 33 N HA -0.142 4.597 4.740 -0.003 0.000 0.191 33 N C 1.439 176.956 175.510 0.012 0.000 1.031 33 N CA 1.034 54.104 53.050 0.034 0.000 0.852 33 N CB -0.452 38.083 38.487 0.080 0.000 1.018 33 N HN 0.192 nan 8.380 nan 0.000 0.423 34 N N 0.588 119.256 118.700 -0.054 0.000 2.354 34 N HA 0.024 4.762 4.740 -0.003 0.000 0.179 34 N C 1.521 177.009 175.510 -0.038 0.000 1.021 34 N CA 0.731 53.745 53.050 -0.060 0.000 0.887 34 N CB -0.039 38.327 38.487 -0.201 0.000 0.974 34 N HN 0.222 nan 8.380 nan 0.000 0.437 35 A N 1.125 123.911 122.820 -0.057 0.000 1.930 35 A HA -0.113 4.205 4.320 -0.003 0.000 0.217 35 A C 2.160 179.734 177.584 -0.015 0.000 1.175 35 A CA 1.204 53.219 52.037 -0.036 0.000 0.627 35 A CB -0.344 18.629 19.000 -0.045 0.000 0.815 35 A HN 0.131 nan 8.150 nan 0.000 0.443 36 E N -0.506 119.690 120.200 -0.006 0.000 2.077 36 E HA -0.156 4.192 4.350 -0.003 0.000 0.193 36 E C 1.836 178.445 176.600 0.015 0.000 0.989 36 E CA 1.233 57.635 56.400 0.004 0.000 0.800 36 E CB -0.247 29.460 29.700 0.012 0.000 0.746 36 E HN 0.522 nan 8.360 nan 0.000 0.452 37 L N -0.637 120.604 121.223 0.031 0.000 2.044 37 L HA -0.078 4.260 4.340 -0.003 0.000 0.205 37 L C 1.904 178.798 176.870 0.041 0.000 1.075 37 L CA 1.681 56.550 54.840 0.048 0.000 0.747 37 L CB -0.423 41.691 42.059 0.092 0.000 0.903 37 L HN 0.209 nan 8.230 nan 0.000 0.435 38 C N -0.420 118.909 119.300 0.049 0.000 2.533 38 C HA 0.163 4.622 4.460 -0.003 0.000 0.272 38 C C 0.799 175.802 174.990 0.020 0.000 1.371 38 C CA -0.393 58.662 59.018 0.062 0.000 1.758 38 C CB -0.639 27.162 27.740 0.101 0.000 1.972 38 C HN 0.679 nan 8.230 nan 0.000 0.522 39 Q N -0.501 119.299 119.800 0.001 0.000 2.460 39 Q HA -0.150 4.189 4.340 -0.003 0.000 0.311 39 Q C -2.415 173.566 176.000 -0.033 0.000 1.396 39 Q CA 0.698 56.489 55.803 -0.020 0.000 0.838 39 Q CB -1.688 27.038 28.738 -0.020 0.000 1.140 39 Q HN 0.465 nan 8.270 nan 0.000 0.415 40 P HA 0.044 nan 4.420 nan 0.000 0.271 40 P C 0.494 177.741 177.300 -0.088 0.000 1.218 40 P CA -0.113 62.958 63.100 -0.048 0.000 0.780 40 P CB 0.682 32.354 31.700 -0.047 0.000 0.901 41 D N 0.073 120.414 120.400 -0.099 0.000 2.117 41 D HA -0.079 4.559 4.640 -0.003 0.000 0.198 41 D C 0.340 176.363 176.300 -0.462 0.000 0.982 41 D CA 1.828 55.691 54.000 -0.227 0.000 0.828 41 D CB -0.201 40.520 40.800 -0.132 0.000 0.967 41 D HN 0.580 nan 8.370 nan 0.000 0.464 42 H N -1.950 117.080 119.070 -0.066 0.000 2.946 42 H HA 0.481 5.035 4.556 -0.003 0.000 0.365 42 H C -0.673 174.590 175.328 -0.108 0.000 1.197 42 H CA -0.870 55.133 56.048 -0.075 0.000 1.131 42 H CB 1.873 31.592 29.762 -0.070 0.000 1.849 42 H HN -0.257 nan 8.280 nan 0.000 0.555 43 I N 1.330 121.933 120.570 0.055 0.000 2.465 43 I HA 0.177 4.345 4.170 -0.003 0.000 0.291 43 I C -0.600 175.519 176.117 0.004 0.000 1.014 43 I CA -0.276 61.014 61.300 -0.016 0.000 1.093 43 I CB 1.274 39.265 38.000 -0.015 0.000 1.267 43 I HN 0.717 nan 8.210 nan 0.000 0.431 44 H N 6.206 125.179 119.070 -0.161 0.000 2.708 44 H HA 0.581 5.136 4.556 -0.003 0.000 0.320 44 H C -0.999 174.338 175.328 0.014 0.000 0.991 44 H CA -0.516 55.478 56.048 -0.089 0.000 1.243 44 H CB 1.214 30.869 29.762 -0.179 0.000 1.446 44 H HN 0.500 nan 8.280 nan 0.000 0.502 45 I N 6.051 126.627 120.570 0.009 0.000 2.322 45 I HA 0.085 4.253 4.170 -0.003 0.000 0.292 45 I C 0.093 176.290 176.117 0.134 0.000 1.060 45 I CA -0.479 60.870 61.300 0.081 0.000 1.309 45 I CB 0.410 38.412 38.000 0.003 0.000 1.415 45 I HN 0.630 nan 8.210 nan 0.000 0.492 46 C N 5.061 124.527 119.300 0.277 0.000 2.637 46 C HA 0.068 4.526 4.460 -0.003 0.000 0.418 46 C C 1.464 176.534 174.990 0.134 0.000 1.319 46 C CA -0.473 58.709 59.018 0.274 0.000 1.949 46 C CB -0.051 27.826 27.740 0.228 0.000 2.639 46 C HN 0.812 nan 8.230 nan 0.000 0.594 47 D N -0.059 120.408 120.400 0.113 0.000 2.379 47 D HA 0.169 4.808 4.640 -0.003 0.000 0.208 47 D C 1.493 177.824 176.300 0.052 0.000 1.065 47 D CA 0.678 54.714 54.000 0.059 0.000 0.848 47 D CB -0.253 40.566 40.800 0.032 0.000 0.949 47 D HN 0.945 nan 8.370 nan 0.000 0.509 48 G N 0.598 109.434 108.800 0.061 0.000 2.184 48 G HA2 -0.312 3.647 3.960 -0.003 0.000 0.264 48 G HA3 -0.312 3.647 3.960 -0.003 0.000 0.264 48 G C 0.467 175.384 174.900 0.027 0.000 0.975 48 G CA 0.717 45.839 45.100 0.037 0.000 0.642 48 G HN 0.904 nan 8.290 nan 0.000 0.536 49 S N -0.306 115.415 115.700 0.034 0.000 2.593 49 S HA 0.463 4.931 4.470 -0.003 0.000 0.269 49 S C 1.208 175.823 174.600 0.024 0.000 1.334 49 S CA 0.523 58.740 58.200 0.027 0.000 1.015 49 S CB 1.389 64.607 63.200 0.029 0.000 0.912 49 S HN 0.393 nan 8.310 nan 0.000 0.541 50 E N 1.345 121.559 120.200 0.024 0.000 2.110 50 E HA -0.194 4.155 4.350 -0.003 0.000 0.193 50 E C 1.725 178.341 176.600 0.027 0.000 0.988 50 E CA 1.652 58.067 56.400 0.025 0.000 0.804 50 E CB -0.200 29.520 29.700 0.032 0.000 0.745 50 E HN 0.790 nan 8.360 nan 0.000 0.458 51 E N 1.071 121.289 120.200 0.031 0.000 2.077 51 E HA -0.201 4.147 4.350 -0.003 0.000 0.193 51 E C 1.920 178.541 176.600 0.035 0.000 0.989 51 E CA 1.109 57.529 56.400 0.033 0.000 0.800 51 E CB -0.121 29.598 29.700 0.032 0.000 0.746 51 E HN 0.315 nan 8.360 nan 0.000 0.452 52 E N 0.626 120.852 120.200 0.043 0.000 2.077 52 E HA -0.271 4.077 4.350 -0.003 0.000 0.193 52 E C 1.912 178.521 176.600 0.015 0.000 0.989 52 E CA 1.319 57.758 56.400 0.066 0.000 0.800 52 E CB -0.079 29.682 29.700 0.103 0.000 0.746 52 E HN 0.117 nan 8.360 nan 0.000 0.452 53 N N -0.140 118.555 118.700 -0.009 0.000 2.069 53 N HA -0.126 4.612 4.740 -0.003 0.000 0.191 53 N C 1.810 177.272 175.510 -0.080 0.000 1.031 53 N CA 1.936 54.951 53.050 -0.060 0.000 0.852 53 N CB -0.646 37.814 38.487 -0.045 0.000 1.018 53 N HN 0.243 nan 8.380 nan 0.000 0.423 54 G N -0.024 108.760 108.800 -0.027 0.000 2.408 54 G HA2 -0.213 3.746 3.960 -0.003 0.000 0.217 54 G HA3 -0.213 3.746 3.960 -0.003 0.000 0.217 54 G C 1.677 176.554 174.900 -0.038 0.000 1.150 54 G CA 0.365 45.455 45.100 -0.016 0.000 0.776 54 G HN 0.279 nan 8.290 nan 0.000 0.542 55 R N -0.366 120.125 120.500 -0.015 0.000 2.083 55 R HA 0.048 4.387 4.340 -0.003 0.000 0.237 55 R C 2.605 178.875 176.300 -0.050 0.000 1.137 55 R CA 1.087 57.184 56.100 -0.005 0.000 0.951 55 R CB -0.450 29.873 30.300 0.038 0.000 0.851 55 R HN 0.334 nan 8.270 nan 0.000 0.434 56 L N 0.552 121.719 121.223 -0.094 0.000 2.141 56 L HA -0.154 4.185 4.340 -0.003 0.000 0.209 56 L C 2.332 179.071 176.870 -0.220 0.000 1.094 56 L CA 0.901 55.647 54.840 -0.155 0.000 0.763 56 L CB -0.311 41.611 42.059 -0.229 0.000 0.908 56 L HN 0.213 nan 8.230 nan 0.000 0.437 57 L N -0.609 120.427 121.223 -0.311 0.000 2.046 57 L HA -0.122 4.216 4.340 -0.003 0.000 0.208 57 L C 2.691 179.315 176.870 -0.412 0.000 1.077 57 L CA 1.359 55.853 54.840 -0.577 0.000 0.747 57 L CB -1.192 40.302 42.059 -0.942 0.000 0.896 57 L HN 0.291 nan 8.230 nan 0.000 0.432 58 G N -0.621 108.061 108.800 -0.196 0.000 2.480 58 G HA2 -0.287 3.671 3.960 -0.003 0.000 0.216 58 G HA3 -0.287 3.671 3.960 -0.003 0.000 0.216 58 G C 1.460 176.346 174.900 -0.023 0.000 1.200 58 G CA 0.600 45.677 45.100 -0.040 0.000 0.782 58 G HN 0.389 nan 8.290 nan 0.000 0.554 59 Q N -0.476 119.303 119.800 -0.035 0.000 2.077 59 Q HA -0.098 4.240 4.340 -0.003 0.000 0.206 59 Q C 2.691 178.683 176.000 -0.013 0.000 0.989 59 Q CA 1.583 57.379 55.803 -0.012 0.000 0.853 59 Q CB -0.266 28.467 28.738 -0.008 0.000 0.907 59 Q HN 0.473 nan 8.270 nan 0.000 0.418 60 M N 0.107 119.673 119.600 -0.057 0.000 2.159 60 M HA -0.193 4.285 4.480 -0.003 0.000 0.263 60 M C 2.163 178.487 176.300 0.039 0.000 1.063 60 M CA 1.312 56.599 55.300 -0.023 0.000 1.110 60 M CB -0.191 32.373 32.600 -0.061 0.000 1.374 60 M HN 0.242 nan 8.290 nan 0.000 0.411 61 E N 0.489 120.714 120.200 0.042 0.000 2.058 61 E HA -0.226 4.123 4.350 -0.003 0.000 0.194 61 E C 1.799 178.472 176.600 0.123 0.000 0.997 61 E CA 1.263 57.760 56.400 0.161 0.000 0.801 61 E CB 0.144 30.000 29.700 0.258 0.000 0.746 61 E HN 0.375 nan 8.360 nan 0.000 0.450 62 E N 0.468 120.719 120.200 0.086 0.000 2.110 62 E HA -0.179 4.170 4.350 -0.003 0.000 0.193 62 E C 1.794 178.432 176.600 0.064 0.000 0.988 62 E CA 0.902 57.345 56.400 0.071 0.000 0.804 62 E CB -0.075 29.658 29.700 0.054 0.000 0.745 62 E HN 0.423 nan 8.360 nan 0.000 0.458 63 E N -0.544 119.692 120.200 0.059 0.000 2.481 63 E HA 0.031 4.379 4.350 -0.003 0.000 0.195 63 E C 1.126 177.769 176.600 0.072 0.000 1.047 63 E CA 0.617 57.050 56.400 0.056 0.000 0.867 63 E CB 0.482 30.207 29.700 0.041 0.000 0.858 63 E HN 0.381 nan 8.360 nan 0.000 0.513 64 G N 1.411 110.268 108.800 0.094 0.000 2.175 64 G HA2 -0.304 3.654 3.960 -0.003 0.000 0.244 64 G HA3 -0.304 3.654 3.960 -0.003 0.000 0.244 64 G C 1.050 176.034 174.900 0.141 0.000 0.982 64 G CA 0.402 45.569 45.100 0.111 0.000 0.641 64 G HN 0.317 nan 8.290 nan 0.000 0.527 65 I N -0.130 120.523 120.570 0.139 0.000 2.252 65 I HA 0.149 4.318 4.170 -0.003 0.000 0.245 65 I C 1.318 177.578 176.117 0.240 0.000 1.102 65 I CA 1.176 62.584 61.300 0.180 0.000 1.385 65 I CB -0.084 37.989 38.000 0.123 0.000 1.064 65 I HN 0.137 nan 8.210 nan 0.000 0.414 66 L N 0.066 121.427 121.223 0.230 0.000 2.370 66 L HA 0.491 4.830 4.340 -0.003 0.000 0.266 66 L C -0.670 176.416 176.870 0.361 0.000 1.002 66 L CA -0.753 54.280 54.840 0.322 0.000 0.818 66 L CB 2.180 44.427 42.059 0.313 0.000 1.325 66 L HN -0.029 nan 8.230 nan 0.000 0.418 67 R N 1.031 121.757 120.500 0.377 0.000 2.589 67 R HA 0.558 4.897 4.340 -0.003 0.000 0.293 67 R C -0.730 175.751 176.300 0.301 0.000 0.963 67 R CA -0.944 55.338 56.100 0.303 0.000 0.905 67 R CB 1.815 32.228 30.300 0.188 0.000 1.144 67 R HN 0.322 nan 8.270 nan 0.000 0.459 68 R N 2.002 122.559 120.500 0.095 0.000 2.491 68 R HA 0.152 4.491 4.340 -0.003 0.000 0.283 68 R C -0.788 175.388 176.300 -0.207 0.000 1.072 68 R CA 0.098 55.968 56.100 -0.383 0.000 1.048 68 R CB 0.388 30.363 30.300 -0.542 0.000 0.983 68 R HN 0.572 nan 8.270 nan 0.000 0.450 69 L N 6.842 127.926 121.223 -0.232 0.000 2.314 69 L HA 0.246 4.584 4.340 -0.003 0.000 0.275 69 L C 1.305 178.057 176.870 -0.196 0.000 1.068 69 L CA -0.307 54.472 54.840 -0.102 0.000 0.894 69 L CB 0.944 43.075 42.059 0.119 0.000 1.275 69 L HN 0.788 nan 8.230 nan 0.000 0.432 70 K N 1.562 121.831 120.400 -0.219 0.000 2.442 70 K HA -0.194 4.124 4.320 -0.003 0.000 0.198 70 K C 1.560 177.992 176.600 -0.280 0.000 1.044 70 K CA 1.151 57.306 56.287 -0.219 0.000 0.948 70 K CB 0.093 32.496 32.500 -0.162 0.000 0.762 70 K HN 0.416 nan 8.250 nan 0.000 0.472 71 K N 0.118 120.225 120.400 -0.488 0.000 2.288 71 K HA -0.038 4.280 4.320 -0.003 0.000 0.201 71 K C -0.340 175.860 176.600 -0.666 0.000 1.048 71 K CA 0.580 56.460 56.287 -0.677 0.000 0.956 71 K CB 0.102 32.007 32.500 -0.991 0.000 0.746 71 K HN 0.224 nan 8.250 nan 0.000 0.461 72 Y N -0.338 119.925 120.300 -0.061 0.000 2.621 72 Y HA 0.181 4.730 4.550 -0.002 0.000 0.334 72 Y C -0.313 175.563 175.900 -0.040 0.000 1.074 72 Y CA -1.678 56.404 58.100 -0.031 0.000 1.149 72 Y CB 0.764 39.232 38.460 0.014 0.000 1.302 72 Y HN -0.139 nan 8.280 nan 0.000 0.501 73 D N 1.946 122.455 120.400 0.183 0.000 2.359 73 D HA 0.001 4.640 4.640 -0.003 0.000 0.250 73 D C -0.124 176.240 176.300 0.108 0.000 1.264 73 D CA 0.462 54.523 54.000 0.102 0.000 0.911 73 D CB -0.486 40.368 40.800 0.091 0.000 1.056 73 D HN 0.626 nan 8.370 nan 0.000 0.499 74 N N 2.669 121.401 118.700 0.053 0.000 2.727 74 N HA -0.204 4.534 4.740 -0.003 0.000 0.251 74 N C -1.643 173.945 175.510 0.130 0.000 1.040 74 N CA 0.488 53.603 53.050 0.107 0.000 0.712 74 N CB -1.461 37.161 38.487 0.225 0.000 0.912 74 N HN 0.299 nan 8.380 nan 0.000 0.545 75 C N 0.136 119.403 119.300 -0.054 0.000 2.529 75 C HA 0.824 5.282 4.460 -0.003 0.000 0.329 75 C C -0.108 174.795 174.990 -0.144 0.000 1.194 75 C CA -0.650 58.456 59.018 0.147 0.000 1.779 75 C CB 0.622 28.591 27.740 0.382 0.000 2.322 75 C HN 0.531 nan 8.230 nan 0.000 0.500 76 W N 1.339 122.833 121.300 0.324 0.000 3.031 76 W HA 0.718 5.376 4.660 -0.003 0.000 0.337 76 W C -0.888 175.850 176.519 0.365 0.000 1.187 76 W CA -0.684 56.830 57.345 0.282 0.000 1.166 76 W CB 1.109 30.692 29.460 0.204 0.000 1.437 76 W HN 0.401 nan 8.180 nan 0.000 0.551 77 L N 2.347 123.889 121.223 0.531 0.000 2.385 77 L HA 0.927 5.265 4.340 -0.003 0.000 0.273 77 L C -0.838 176.266 176.870 0.391 0.000 0.990 77 L CA -0.821 54.285 54.840 0.444 0.000 0.821 77 L CB 1.471 43.717 42.059 0.311 0.000 1.279 77 L HN 0.513 nan 8.230 nan 0.000 0.412 78 A N 5.859 128.904 122.820 0.376 0.000 2.318 78 A HA 0.784 5.103 4.320 -0.003 0.000 0.324 78 A C -1.198 176.489 177.584 0.171 0.000 1.170 78 A CA -0.561 51.660 52.037 0.306 0.000 0.810 78 A CB 0.667 19.895 19.000 0.380 0.000 1.198 78 A HN 0.732 nan 8.150 nan 0.000 0.484 79 L N 2.550 123.846 121.223 0.122 0.000 2.307 79 L HA 0.555 4.893 4.340 -0.003 0.000 0.284 79 L C 0.801 177.577 176.870 -0.156 0.000 1.023 79 L CA -0.572 54.293 54.840 0.042 0.000 0.810 79 L CB 1.920 44.036 42.059 0.095 0.000 1.231 79 L HN 0.908 nan 8.230 nan 0.000 0.423 80 T N -2.409 111.899 114.554 -0.410 0.000 2.923 80 T HA 0.250 4.598 4.350 -0.003 0.000 0.281 80 T C -0.214 174.252 174.700 -0.391 0.000 0.995 80 T CA -0.885 60.626 62.100 -0.981 0.000 0.985 80 T CB 1.846 69.664 68.868 -1.750 0.000 1.114 80 T HN 0.470 nan 8.240 nan 0.000 0.548 81 D N 1.205 121.422 120.400 -0.305 0.000 2.458 81 D HA 0.156 4.795 4.640 -0.003 0.000 0.243 81 D C -1.551 174.729 176.300 -0.034 0.000 1.146 81 D CA -1.866 52.124 54.000 -0.016 0.000 0.877 81 D CB 1.359 42.271 40.800 0.188 0.000 1.176 81 D HN 0.221 nan 8.370 nan 0.000 0.461 82 P HA -0.013 nan 4.420 nan 0.000 0.228 82 P C 0.742 178.096 177.300 0.090 0.000 1.151 82 P CA 0.782 63.970 63.100 0.147 0.000 0.770 82 P CB 0.211 31.981 31.700 0.116 0.000 0.786 83 R N -0.998 119.539 120.500 0.062 0.000 2.299 83 R HA 0.051 4.390 4.340 -0.003 0.000 0.197 83 R C 0.333 176.663 176.300 0.051 0.000 0.971 83 R CA 0.444 56.580 56.100 0.061 0.000 1.030 83 R CB -0.156 30.185 30.300 0.068 0.000 0.932 83 R HN 0.067 nan 8.270 nan 0.000 0.477 84 D N 0.473 120.895 120.400 0.037 0.000 2.517 84 D HA 0.066 4.705 4.640 -0.003 0.000 0.301 84 D C 0.305 176.573 176.300 -0.054 0.000 1.202 84 D CA -0.290 53.756 54.000 0.077 0.000 0.910 84 D CB 1.099 42.070 40.800 0.285 0.000 1.021 84 D HN -0.012 nan 8.370 nan 0.000 0.499 85 V N -0.151 119.640 119.914 -0.204 0.000 3.330 85 V HA 0.852 4.971 4.120 -0.003 0.000 0.309 85 V C 0.347 175.960 176.094 -0.801 0.000 1.481 85 V CA 0.247 62.274 62.300 -0.454 0.000 1.068 85 V CB -0.145 31.227 31.823 -0.751 0.000 0.935 85 V HN 0.375 nan 8.190 nan 0.000 0.453 86 A N 0.057 122.354 122.820 -0.871 0.000 2.586 86 A HA 0.722 5.040 4.320 -0.003 0.000 0.291 86 A C -0.511 176.777 177.584 -0.493 0.000 1.062 86 A CA -1.027 50.405 52.037 -1.009 0.000 0.666 86 A CB 1.054 19.818 19.000 -0.393 0.000 1.281 86 A HN 0.258 nan 8.150 nan 0.000 0.421 87 R N -0.447 119.951 120.500 -0.169 0.000 2.734 87 R HA 0.340 4.679 4.340 -0.003 0.000 0.266 87 R C -0.972 175.353 176.300 0.041 0.000 1.044 87 R CA 0.447 56.615 56.100 0.113 0.000 1.128 87 R CB 0.145 30.559 30.300 0.190 0.000 1.010 87 R HN 0.493 nan 8.270 nan 0.000 0.461 88 I N 2.087 122.708 120.570 0.085 0.000 2.405 88 I HA 0.090 4.258 4.170 -0.003 0.000 0.280 88 I C 0.909 177.067 176.117 0.068 0.000 1.027 88 I CA -0.093 61.243 61.300 0.061 0.000 1.161 88 I CB 1.592 39.639 38.000 0.078 0.000 1.300 88 I HN 0.622 nan 8.210 nan 0.000 0.463 89 E N 2.422 122.642 120.200 0.032 0.000 2.058 89 E HA -0.234 4.114 4.350 -0.003 0.000 0.194 89 E C 2.095 178.722 176.600 0.045 0.000 0.997 89 E CA 1.886 58.296 56.400 0.017 0.000 0.801 89 E CB 0.053 29.732 29.700 -0.036 0.000 0.746 89 E HN 0.797 nan 8.360 nan 0.000 0.450 90 S N 0.739 116.466 115.700 0.045 0.000 2.440 90 S HA -0.151 4.317 4.470 -0.003 0.000 0.238 90 S C 1.513 176.160 174.600 0.079 0.000 1.010 90 S CA 1.069 59.303 58.200 0.057 0.000 0.972 90 S CB -0.105 63.124 63.200 0.048 0.000 0.774 90 S HN 0.111 nan 8.310 nan 0.000 0.501 91 K N 1.020 121.477 120.400 0.096 0.000 2.437 91 K HA 0.208 4.526 4.320 -0.003 0.000 0.205 91 K C -0.584 176.111 176.600 0.158 0.000 1.026 91 K CA 0.010 56.371 56.287 0.123 0.000 1.153 91 K CB 0.679 33.256 32.500 0.127 0.000 0.863 91 K HN 0.236 nan 8.250 nan 0.000 0.502 92 T N 1.634 116.280 114.554 0.154 0.000 2.791 92 T HA 0.356 4.704 4.350 -0.003 0.000 0.288 92 T C -0.505 174.313 174.700 0.197 0.000 0.999 92 T CA -0.693 61.532 62.100 0.208 0.000 0.952 92 T CB 1.458 70.442 68.868 0.194 0.000 0.938 92 T HN 0.013 nan 8.240 nan 0.000 0.444 93 V N 1.383 121.445 119.914 0.247 0.000 3.102 93 V HA 0.772 4.891 4.120 -0.003 0.000 0.312 93 V C -1.035 175.203 176.094 0.241 0.000 1.135 93 V CA -1.233 61.179 62.300 0.186 0.000 1.022 93 V CB 1.967 33.859 31.823 0.114 0.000 1.056 93 V HN 0.808 nan 8.190 nan 0.000 0.436 94 I N 1.837 122.495 120.570 0.147 0.000 2.474 94 I HA 0.603 4.771 4.170 -0.003 0.000 0.294 94 I C -0.912 175.233 176.117 0.047 0.000 1.005 94 I CA -1.045 60.334 61.300 0.132 0.000 1.113 94 I CB 2.219 40.296 38.000 0.129 0.000 1.289 94 I HN 0.448 nan 8.210 nan 0.000 0.436 95 V N 4.657 124.548 119.914 -0.038 0.000 2.384 95 V HA 0.554 4.672 4.120 -0.003 0.000 0.287 95 V C 0.054 176.170 176.094 0.035 0.000 1.020 95 V CA -0.297 61.924 62.300 -0.130 0.000 0.850 95 V CB 1.564 33.219 31.823 -0.280 0.000 0.987 95 V HN 0.934 nan 8.190 nan 0.000 0.436 96 T N 0.897 115.598 114.554 0.244 0.000 2.864 96 T HA 0.402 4.750 4.350 -0.003 0.000 0.299 96 T C 0.479 175.417 174.700 0.397 0.000 1.166 96 T CA -0.808 61.464 62.100 0.286 0.000 1.007 96 T CB 2.095 71.134 68.868 0.285 0.000 1.219 96 T HN 0.442 nan 8.240 nan 0.000 0.506 97 Q N -0.076 119.859 119.800 0.224 0.000 2.119 97 Q HA 0.013 4.352 4.340 -0.003 0.000 0.201 97 Q C 0.018 176.164 176.000 0.244 0.000 0.972 97 Q CA 0.999 56.927 55.803 0.209 0.000 0.847 97 Q CB 0.065 28.866 28.738 0.104 0.000 0.903 97 Q HN 0.561 nan 8.270 nan 0.000 0.433 98 E N 0.734 121.012 120.200 0.130 0.000 2.166 98 E HA 0.066 4.414 4.350 -0.003 0.000 0.275 98 E C 0.167 176.557 176.600 -0.349 0.000 0.941 98 E CA -0.190 56.170 56.400 -0.067 0.000 0.784 98 E CB 1.755 31.409 29.700 -0.077 0.000 1.115 98 E HN 0.184 nan 8.360 nan 0.000 0.399 99 Q N 3.478 122.731 119.800 -0.910 0.000 2.084 99 Q HA -0.185 4.153 4.340 -0.003 0.000 0.202 99 Q C 1.780 177.396 176.000 -0.641 0.000 0.978 99 Q CA 1.469 56.345 55.803 -1.545 0.000 0.844 99 Q CB 0.135 27.854 28.738 -1.699 0.000 0.898 99 Q HN 0.401 nan 8.270 nan 0.000 0.426 100 R N 0.039 120.305 120.500 -0.390 0.000 2.200 100 R HA -0.149 4.190 4.340 -0.003 0.000 0.234 100 R C 0.933 177.156 176.300 -0.127 0.000 1.127 100 R CA 1.530 57.502 56.100 -0.212 0.000 0.989 100 R CB 0.044 30.251 30.300 -0.156 0.000 0.869 100 R HN 0.365 nan 8.270 nan 0.000 0.459 101 D N -1.036 119.297 120.400 -0.113 0.000 2.269 101 D HA -0.061 4.577 4.640 -0.003 0.000 0.208 101 D C 1.174 177.506 176.300 0.054 0.000 0.963 101 D CA 1.108 55.103 54.000 -0.008 0.000 0.864 101 D CB 0.296 41.103 40.800 0.012 0.000 0.936 101 D HN 0.216 nan 8.370 nan 0.000 0.505 102 T N -0.445 114.119 114.554 0.017 0.000 3.004 102 T HA 0.113 4.462 4.350 -0.003 0.000 0.243 102 T C 0.799 175.526 174.700 0.045 0.000 1.020 102 T CA 0.301 62.462 62.100 0.100 0.000 1.145 102 T CB 0.789 69.799 68.868 0.238 0.000 0.876 102 T HN -0.022 nan 8.240 nan 0.000 0.449 103 V N -0.584 119.313 119.914 -0.027 0.000 3.049 103 V HA 0.631 4.749 4.120 -0.003 0.000 0.309 103 V C -3.277 172.764 176.094 -0.089 0.000 1.148 103 V CA -3.223 59.051 62.300 -0.044 0.000 0.990 103 V CB 1.837 33.656 31.823 -0.006 0.000 1.039 103 V HN -0.127 nan 8.190 nan 0.000 0.430 104 P HA 0.343 nan 4.420 nan 0.000 0.272 104 P C -0.626 176.617 177.300 -0.095 0.000 1.223 104 P CA -0.218 62.824 63.100 -0.097 0.000 0.784 104 P CB 0.364 32.006 31.700 -0.096 0.000 0.923 105 I N 3.840 124.351 120.570 -0.100 0.000 2.379 105 I HA 0.191 4.359 4.170 -0.003 0.000 0.290 105 I C -1.842 174.228 176.117 -0.077 0.000 1.063 105 I CA -2.739 58.507 61.300 -0.089 0.000 1.351 105 I CB -0.060 37.884 38.000 -0.094 0.000 1.410 105 I HN 0.191 nan 8.210 nan 0.000 0.505 106 P HA 0.220 nan 4.420 nan 0.000 0.274 106 P C 0.427 177.691 177.300 -0.060 0.000 1.246 106 P CA -0.503 62.552 63.100 -0.075 0.000 0.795 106 P CB 1.393 33.051 31.700 -0.070 0.000 1.006 107 K N -0.519 119.844 120.400 -0.062 0.000 2.097 107 K HA 0.011 4.329 4.320 -0.003 0.000 0.205 107 K C 0.909 177.488 176.600 -0.035 0.000 1.050 107 K CA 1.465 57.724 56.287 -0.047 0.000 0.938 107 K CB -0.216 32.256 32.500 -0.046 0.000 0.718 107 K HN 0.700 nan 8.250 nan 0.000 0.442 108 T N -3.030 111.503 114.554 -0.036 0.000 2.868 108 T HA 0.565 4.913 4.350 -0.003 0.000 0.306 108 T C 0.147 174.834 174.700 -0.021 0.000 1.224 108 T CA -0.339 61.747 62.100 -0.023 0.000 1.012 108 T CB 2.278 71.135 68.868 -0.018 0.000 1.221 108 T HN 0.366 nan 8.240 nan 0.000 0.499 109 G N 0.614 109.408 108.800 -0.010 0.000 2.750 109 G HA2 -0.043 3.916 3.960 -0.003 0.000 0.228 109 G HA3 -0.043 3.916 3.960 -0.003 0.000 0.228 109 G C -0.891 174.008 174.900 -0.002 0.000 1.367 109 G CA -0.367 44.732 45.100 -0.003 0.000 0.871 109 G HN 1.019 nan 8.290 nan 0.000 0.560 110 L N 0.071 121.298 121.223 0.007 0.000 2.360 110 L HA 0.597 4.935 4.340 -0.003 0.000 0.271 110 L C 1.374 178.247 176.870 0.004 0.000 1.057 110 L CA -0.434 54.415 54.840 0.014 0.000 0.803 110 L CB 1.710 43.786 42.059 0.028 0.000 1.207 110 L HN 0.808 nan 8.230 nan 0.000 0.445 111 S N 0.570 116.272 115.700 0.004 0.000 2.568 111 S HA 0.030 4.498 4.470 -0.003 0.000 0.282 111 S C 0.396 175.001 174.600 0.008 0.000 1.338 111 S CA -0.001 58.193 58.200 -0.010 0.000 1.045 111 S CB 0.568 63.766 63.200 -0.005 0.000 0.873 111 S HN 0.664 nan 8.310 nan 0.000 0.516 112 Q N 3.060 122.861 119.800 0.002 0.000 2.172 112 Q HA 0.325 4.664 4.340 -0.003 0.000 0.217 112 Q C 0.275 176.289 176.000 0.025 0.000 0.832 112 Q CA -0.004 55.817 55.803 0.030 0.000 1.010 112 Q CB 0.299 29.086 28.738 0.081 0.000 1.133 112 Q HN 0.662 nan 8.270 nan 0.000 0.489 113 L N -0.646 120.580 121.223 0.004 0.000 2.857 113 L HA 0.434 4.773 4.340 -0.003 0.000 0.249 113 L C 0.696 177.608 176.870 0.071 0.000 1.172 113 L CA -0.265 54.584 54.840 0.014 0.000 0.980 113 L CB 0.856 42.862 42.059 -0.088 0.000 1.299 113 L HN 0.196 nan 8.230 nan 0.000 0.535 114 G N 0.323 109.153 108.800 0.049 0.000 2.356 114 G HA2 0.178 4.137 3.960 -0.003 0.000 0.288 114 G HA3 0.178 4.137 3.960 -0.003 0.000 0.288 114 G C -1.764 173.184 174.900 0.079 0.000 1.302 114 G CA -0.919 44.217 45.100 0.061 0.000 0.887 114 G HN -0.022 nan 8.290 nan 0.000 0.521 115 R N -0.705 119.861 120.500 0.111 0.000 2.510 115 R HA 0.481 4.820 4.340 -0.003 0.000 0.294 115 R C -1.569 174.858 176.300 0.211 0.000 1.056 115 R CA -0.760 55.428 56.100 0.146 0.000 0.918 115 R CB 1.367 31.733 30.300 0.109 0.000 1.187 115 R HN 0.746 nan 8.270 nan 0.000 0.437 116 W N 6.466 127.793 121.300 0.045 0.000 2.449 116 W HA 0.519 5.178 4.660 -0.003 0.000 0.331 116 W C -1.187 175.370 176.519 0.065 0.000 1.119 116 W CA -0.834 56.540 57.345 0.049 0.000 1.240 116 W CB 1.270 30.751 29.460 0.035 0.000 1.251 116 W HN 0.482 nan 8.180 nan 0.000 0.576 117 M N 5.566 124.728 119.600 -0.729 0.000 2.393 117 M HA 0.343 4.822 4.480 -0.003 0.000 0.299 117 M C -0.179 175.319 176.300 -1.336 0.000 1.103 117 M CA -0.577 54.259 55.300 -0.774 0.000 0.910 117 M CB 1.694 34.141 32.600 -0.255 0.000 1.659 117 M HN 0.574 nan 8.290 nan 0.000 0.445 118 S N 2.499 117.452 115.700 -1.246 0.000 2.584 118 S HA 0.157 4.625 4.470 -0.003 0.000 0.270 118 S C 0.556 174.992 174.600 -0.274 0.000 1.346 118 S CA -0.244 57.482 58.200 -0.789 0.000 1.018 118 S CB 0.766 63.759 63.200 -0.346 0.000 0.899 118 S HN 0.869 nan 8.310 nan 0.000 0.542 119 E N 0.729 120.877 120.200 -0.086 0.000 2.085 119 E HA -0.228 4.120 4.350 -0.003 0.000 0.194 119 E C 1.961 178.584 176.600 0.037 0.000 0.994 119 E CA 1.523 57.930 56.400 0.013 0.000 0.801 119 E CB -0.158 29.565 29.700 0.038 0.000 0.743 119 E HN 0.919 nan 8.360 nan 0.000 0.453 120 E N 0.958 121.163 120.200 0.008 0.000 2.051 120 E HA -0.214 4.134 4.350 -0.003 0.000 0.192 120 E C 1.504 178.100 176.600 -0.007 0.000 0.991 120 E CA 1.503 57.907 56.400 0.008 0.000 0.799 120 E CB 0.130 29.838 29.700 0.013 0.000 0.748 120 E HN 0.108 nan 8.360 nan 0.000 0.449 121 D N -0.213 120.167 120.400 -0.033 0.000 2.178 121 D HA -0.148 4.491 4.640 -0.003 0.000 0.202 121 D C 1.580 177.875 176.300 -0.008 0.000 0.974 121 D CA 0.691 54.670 54.000 -0.036 0.000 0.841 121 D CB -0.290 40.468 40.800 -0.071 0.000 0.953 121 D HN 0.248 nan 8.370 nan 0.000 0.478 122 F N 1.708 121.604 119.950 -0.091 0.000 2.259 122 F HA -0.035 4.491 4.527 -0.002 0.000 0.298 122 F C 2.115 177.925 175.800 0.018 0.000 1.088 122 F CA 1.033 59.007 58.000 -0.042 0.000 1.358 122 F CB 0.101 39.059 39.000 -0.071 0.000 1.040 122 F HN -0.150 nan 8.300 nan 0.000 0.505 123 E N 0.286 120.433 120.200 -0.087 0.000 2.077 123 E HA -0.220 4.129 4.350 -0.003 0.000 0.193 123 E C 2.097 178.626 176.600 -0.118 0.000 0.989 123 E CA 1.246 57.572 56.400 -0.123 0.000 0.800 123 E CB -0.017 29.670 29.700 -0.022 0.000 0.746 123 E HN 0.454 nan 8.360 nan 0.000 0.452 124 K N 0.084 120.424 120.400 -0.100 0.000 2.097 124 K HA -0.099 4.220 4.320 -0.003 0.000 0.205 124 K C 2.077 178.600 176.600 -0.130 0.000 1.050 124 K CA 1.007 57.243 56.287 -0.084 0.000 0.938 124 K CB -0.046 32.420 32.500 -0.057 0.000 0.718 124 K HN 0.032 nan 8.250 nan 0.000 0.442 125 A N 1.000 123.706 122.820 -0.190 0.000 1.898 125 A HA -0.144 4.174 4.320 -0.003 0.000 0.216 125 A C 1.976 179.397 177.584 -0.272 0.000 1.181 125 A CA 0.952 52.861 52.037 -0.213 0.000 0.620 125 A CB -0.628 18.270 19.000 -0.170 0.000 0.819 125 A HN 0.325 nan 8.150 nan 0.000 0.442 126 F N 1.706 121.305 119.950 -0.584 0.000 2.069 126 F HA -0.216 4.309 4.527 -0.002 0.000 0.298 126 F C 1.885 177.575 175.800 -0.183 0.000 1.113 126 F CA 2.163 59.914 58.000 -0.416 0.000 1.214 126 F CB -0.235 38.391 39.000 -0.624 0.000 0.978 126 F HN 0.212 nan 8.300 nan 0.000 0.474 127 N N 0.530 119.187 118.700 -0.072 0.000 2.453 127 N HA -0.074 4.665 4.740 -0.003 0.000 0.183 127 N C 1.651 177.047 175.510 -0.189 0.000 1.041 127 N CA 1.086 54.070 53.050 -0.110 0.000 0.900 127 N CB -0.554 37.926 38.487 -0.013 0.000 0.961 127 N HN 0.427 nan 8.380 nan 0.000 0.443 128 A N 0.048 122.735 122.820 -0.221 0.000 2.218 128 A HA 0.132 4.451 4.320 -0.003 0.000 0.209 128 A C 2.058 179.429 177.584 -0.354 0.000 1.168 128 A CA 0.437 52.340 52.037 -0.223 0.000 0.804 128 A CB 0.166 19.058 19.000 -0.180 0.000 0.834 128 A HN 0.153 nan 8.150 nan 0.000 0.482 129 R N -2.600 117.568 120.500 -0.554 0.000 2.197 129 R HA 0.299 4.637 4.340 -0.003 0.000 0.188 129 R C 1.325 177.068 176.300 -0.928 0.000 1.015 129 R CA 0.534 55.993 56.100 -1.069 0.000 1.132 129 R CB -0.207 28.972 30.300 -1.869 0.000 1.134 129 R HN 0.397 nan 8.270 nan 0.000 0.560 130 F N 1.649 121.134 119.950 -0.774 0.000 2.367 130 F HA 0.115 4.641 4.527 -0.002 0.000 0.298 130 F C -1.370 174.258 175.800 -0.287 0.000 1.094 130 F CA -0.403 57.294 58.000 -0.506 0.000 1.409 130 F CB -0.842 37.673 39.000 -0.809 0.000 1.064 130 F HN -0.194 nan 8.300 nan 0.000 0.528 131 P HA 0.095 nan 4.420 nan 0.000 0.262 131 P C 0.683 177.960 177.300 -0.038 0.000 1.199 131 P CA 1.358 64.422 63.100 -0.059 0.000 0.763 131 P CB 0.262 31.920 31.700 -0.070 0.000 0.790 132 G N 3.038 111.831 108.800 -0.011 0.000 2.166 132 G HA2 -0.386 3.573 3.960 -0.003 0.000 0.260 132 G HA3 -0.386 3.573 3.960 -0.003 0.000 0.260 132 G C 1.114 176.009 174.900 -0.008 0.000 0.986 132 G CA 0.340 45.433 45.100 -0.012 0.000 0.683 132 G HN 0.698 nan 8.290 nan 0.000 0.527 133 C N -1.454 117.851 119.300 0.009 0.000 2.432 133 C HA 0.464 4.922 4.460 -0.003 0.000 0.282 133 C C 2.302 177.281 174.990 -0.019 0.000 1.388 133 C CA 1.270 60.293 59.018 0.009 0.000 1.777 133 C CB -0.630 27.148 27.740 0.062 0.000 1.882 133 C HN 0.494 nan 8.230 nan 0.000 0.520 134 M N 0.406 120.004 119.600 -0.004 0.000 2.475 134 M HA 0.212 4.690 4.480 -0.003 0.000 0.261 134 M C 0.388 176.674 176.300 -0.024 0.000 1.177 134 M CA -0.147 55.142 55.300 -0.018 0.000 0.979 134 M CB -0.144 32.455 32.600 -0.002 0.000 1.482 134 M HN 0.112 nan 8.290 nan 0.000 0.484 135 K N 1.178 121.564 120.400 -0.024 0.000 2.489 135 K HA 0.188 4.506 4.320 -0.003 0.000 0.278 135 K C 1.149 177.734 176.600 -0.024 0.000 1.000 135 K CA 1.511 57.782 56.287 -0.027 0.000 1.012 135 K CB 0.178 32.663 32.500 -0.025 0.000 0.903 135 K HN 0.427 nan 8.250 nan 0.000 0.485 136 G N 3.087 111.874 108.800 -0.021 0.000 2.179 136 G HA2 -0.287 3.672 3.960 -0.003 0.000 0.260 136 G HA3 -0.287 3.672 3.960 -0.003 0.000 0.260 136 G C -0.095 174.810 174.900 0.009 0.000 0.977 136 G CA 0.419 45.515 45.100 -0.006 0.000 0.641 136 G HN 0.593 nan 8.290 nan 0.000 0.533 137 R N -0.475 120.025 120.500 -0.000 0.000 2.892 137 R HA 0.628 4.967 4.340 -0.003 0.000 0.265 137 R C -0.677 175.623 176.300 -0.001 0.000 1.025 137 R CA -0.589 55.516 56.100 0.009 0.000 0.982 137 R CB 1.171 31.468 30.300 -0.005 0.000 1.185 137 R HN 0.098 nan 8.270 nan 0.000 0.484 138 T N 2.354 116.891 114.554 -0.028 0.000 2.817 138 T HA 0.221 4.570 4.350 -0.003 0.000 0.293 138 T C 0.024 174.564 174.700 -0.266 0.000 0.964 138 T CA -0.218 61.781 62.100 -0.169 0.000 1.085 138 T CB 0.601 69.260 68.868 -0.347 0.000 0.921 138 T HN 0.322 nan 8.240 nan 0.000 0.502 139 M N 4.866 124.338 119.600 -0.214 0.000 2.108 139 M HA 0.394 4.873 4.480 -0.003 0.000 0.354 139 M C -1.567 174.598 176.300 -0.224 0.000 1.229 139 M CA -0.557 54.665 55.300 -0.131 0.000 1.081 139 M CB 0.348 32.921 32.600 -0.045 0.000 1.606 139 M HN 0.568 nan 8.290 nan 0.000 0.467 140 Y N 3.465 123.797 120.300 0.054 0.000 2.334 140 Y HA 0.471 5.019 4.550 -0.003 0.000 0.328 140 Y C -0.143 175.810 175.900 0.088 0.000 1.130 140 Y CA -0.670 57.469 58.100 0.064 0.000 1.163 140 Y CB 1.480 39.931 38.460 -0.015 0.000 1.207 140 Y HN 0.378 nan 8.280 nan 0.000 0.471 141 V N 5.506 125.568 119.914 0.246 0.000 2.334 141 V HA 0.315 4.434 4.120 -0.003 0.000 0.281 141 V C -0.248 175.969 176.094 0.205 0.000 1.016 141 V CA -0.719 61.691 62.300 0.184 0.000 0.832 141 V CB 0.554 32.446 31.823 0.116 0.000 0.999 141 V HN 0.570 nan 8.190 nan 0.000 0.439 142 I N 7.613 128.317 120.570 0.223 0.000 2.330 142 I HA 0.358 4.527 4.170 -0.003 0.000 0.286 142 I C -2.537 173.750 176.117 0.282 0.000 1.025 142 I CA -1.912 59.522 61.300 0.224 0.000 1.197 142 I CB 1.855 39.971 38.000 0.194 0.000 1.358 142 I HN 0.400 nan 8.210 nan 0.000 0.467 143 P HA 0.305 nan 4.420 nan 0.000 0.287 143 P C -1.044 176.357 177.300 0.168 0.000 1.281 143 P CA -0.167 62.986 63.100 0.087 0.000 0.781 143 P CB 0.414 32.120 31.700 0.010 0.000 0.903 144 F N -0.295 119.675 119.950 0.034 0.000 2.599 144 F HA 0.782 5.307 4.527 -0.002 0.000 0.311 144 F C -0.634 175.180 175.800 0.023 0.000 1.076 144 F CA -1.290 56.718 58.000 0.014 0.000 0.937 144 F CB 1.476 40.476 39.000 -0.001 0.000 1.282 144 F HN 0.134 nan 8.300 nan 0.000 0.460 145 S N 3.191 118.942 115.700 0.085 0.000 2.449 145 S HA 0.645 5.114 4.470 -0.003 0.000 0.310 145 S C -0.757 173.860 174.600 0.028 0.000 1.096 145 S CA -0.786 57.416 58.200 0.003 0.000 1.095 145 S CB 0.661 63.851 63.200 -0.016 0.000 1.007 145 S HN 0.596 nan 8.310 nan 0.000 0.474 146 M N 4.236 123.818 119.600 -0.031 0.000 2.063 146 M HA 0.489 4.967 4.480 -0.003 0.000 0.348 146 M C 0.716 176.887 176.300 -0.214 0.000 1.180 146 M CA 0.065 55.248 55.300 -0.194 0.000 1.059 146 M CB -0.319 32.069 32.600 -0.353 0.000 1.544 146 M HN 1.029 nan 8.290 nan 0.000 0.447 147 G N 5.639 114.277 108.800 -0.271 0.000 2.663 147 G HA2 -0.046 3.912 3.960 -0.003 0.000 0.686 147 G HA3 -0.046 3.912 3.960 -0.003 0.000 0.686 147 G C -3.294 171.508 174.900 -0.163 0.000 1.246 147 G CA -1.437 43.531 45.100 -0.220 0.000 0.795 147 G HN 0.399 nan 8.290 nan 0.000 0.627 148 P HA 0.221 nan 4.420 nan 0.000 0.264 148 P C 0.588 177.814 177.300 -0.122 0.000 1.183 148 P CA -0.350 62.632 63.100 -0.197 0.000 0.763 148 P CB 0.492 32.057 31.700 -0.226 0.000 0.807 149 L N 4.061 125.221 121.223 -0.106 0.000 2.827 149 L HA 0.153 4.491 4.340 -0.003 0.000 0.280 149 L C 1.308 178.138 176.870 -0.066 0.000 1.122 149 L CA 2.077 56.876 54.840 -0.068 0.000 1.044 149 L CB -1.514 40.510 42.059 -0.059 0.000 1.402 149 L HN 0.779 nan 8.230 nan 0.000 0.467 150 G N 1.725 110.493 108.800 -0.055 0.000 3.736 150 G HA2 -0.215 3.744 3.960 -0.003 0.000 0.196 150 G HA3 -0.215 3.744 3.960 -0.003 0.000 0.196 150 G C 0.292 175.163 174.900 -0.048 0.000 1.811 150 G CA -0.035 45.035 45.100 -0.049 0.000 1.175 150 G HN 0.859 nan 8.290 nan 0.000 0.429 151 S N 2.419 118.080 115.700 -0.064 0.000 2.890 151 S HA 0.082 4.550 4.470 -0.003 0.000 0.349 151 S C -0.283 174.285 174.600 -0.054 0.000 1.211 151 S CA 1.020 59.181 58.200 -0.065 0.000 0.988 151 S CB 0.803 63.957 63.200 -0.078 0.000 0.666 151 S HN 0.228 nan 8.310 nan 0.000 0.472 152 P HA -0.044 nan 4.420 nan 0.000 0.218 152 P C 0.897 178.133 177.300 -0.107 0.000 1.148 152 P CA 1.205 64.260 63.100 -0.075 0.000 0.822 152 P CB 0.014 31.669 31.700 -0.076 0.000 0.784 153 L N -1.837 119.325 121.223 -0.102 0.000 2.627 153 L HA 0.113 4.451 4.340 -0.003 0.000 0.232 153 L C 0.462 177.361 176.870 0.048 0.000 1.150 153 L CA 0.092 54.854 54.840 -0.130 0.000 0.917 153 L CB -0.342 41.664 42.059 -0.088 0.000 1.104 153 L HN -0.122 nan 8.230 nan 0.000 0.445 154 S N 0.283 116.016 115.700 0.054 0.000 2.578 154 S HA 0.505 4.973 4.470 -0.003 0.000 0.283 154 S C -0.063 174.647 174.600 0.185 0.000 1.195 154 S CA -0.689 57.603 58.200 0.153 0.000 1.050 154 S CB 1.722 64.944 63.200 0.038 0.000 1.012 154 S HN 0.066 nan 8.310 nan 0.000 0.511 155 K N 1.736 122.326 120.400 0.316 0.000 2.422 155 K HA 0.556 4.875 4.320 -0.003 0.000 0.251 155 K C -0.934 175.830 176.600 0.273 0.000 0.933 155 K CA -0.430 56.060 56.287 0.339 0.000 0.798 155 K CB 2.234 35.096 32.500 0.603 0.000 1.238 155 K HN 0.507 nan 8.250 nan 0.000 0.428 156 I N 0.507 121.186 120.570 0.182 0.000 2.648 156 I HA 0.530 4.699 4.170 -0.003 0.000 0.304 156 I C 0.486 176.582 176.117 -0.035 0.000 1.009 156 I CA -0.611 60.687 61.300 -0.004 0.000 1.114 156 I CB 2.203 40.188 38.000 -0.025 0.000 1.293 156 I HN 0.681 nan 8.210 nan 0.000 0.449 157 G N 5.156 113.611 108.800 -0.574 0.000 2.680 157 G HA2 0.701 4.659 3.960 -0.003 0.000 0.290 157 G HA3 0.701 4.659 3.960 -0.003 0.000 0.290 157 G C -1.391 173.179 174.900 -0.549 0.000 1.355 157 G CA -0.390 44.404 45.100 -0.510 0.000 0.903 157 G HN 0.289 nan 8.290 nan 0.000 0.474 158 I N 0.832 121.397 120.570 -0.008 0.000 2.418 158 I HA 0.355 4.523 4.170 -0.003 0.000 0.287 158 I C -0.509 175.934 176.117 0.543 0.000 1.008 158 I CA -0.589 60.812 61.300 0.168 0.000 1.104 158 I CB 1.655 39.665 38.000 0.017 0.000 1.264 158 I HN 0.694 nan 8.210 nan 0.000 0.438 159 E N 7.419 127.978 120.200 0.598 0.000 2.145 159 E HA 0.553 4.901 4.350 -0.003 0.000 0.270 159 E C -1.489 175.329 176.600 0.364 0.000 0.906 159 E CA -0.594 56.109 56.400 0.506 0.000 0.761 159 E CB 1.422 31.324 29.700 0.336 0.000 1.116 159 E HN 0.500 nan 8.360 nan 0.000 0.408 160 L N 3.763 125.186 121.223 0.332 0.000 2.307 160 L HA 0.510 4.849 4.340 -0.003 0.000 0.282 160 L C 0.262 177.282 176.870 0.250 0.000 1.051 160 L CA -0.486 54.474 54.840 0.199 0.000 0.804 160 L CB 1.697 43.769 42.059 0.022 0.000 1.197 160 L HN 0.561 nan 8.230 nan 0.000 0.431 161 T N -0.817 113.888 114.554 0.253 0.000 2.868 161 T HA 0.290 4.639 4.350 -0.003 0.000 0.306 161 T C -0.684 174.181 174.700 0.276 0.000 1.224 161 T CA -0.662 61.624 62.100 0.311 0.000 1.012 161 T CB 1.583 70.650 68.868 0.332 0.000 1.221 161 T HN 0.716 nan 8.240 nan 0.000 0.499 162 D N 1.074 121.593 120.400 0.200 0.000 2.427 162 D HA 0.252 4.891 4.640 -0.003 0.000 0.224 162 D C 0.206 176.608 176.300 0.170 0.000 1.157 162 D CA -0.259 53.839 54.000 0.164 0.000 0.828 162 D CB 0.227 41.045 40.800 0.032 0.000 0.974 162 D HN 0.263 nan 8.370 nan 0.000 0.498 163 S N 0.562 116.365 115.700 0.171 0.000 2.566 163 S HA 0.426 4.894 4.470 -0.003 0.000 0.324 163 S C -2.048 172.481 174.600 -0.118 0.000 1.081 163 S CA -1.480 56.741 58.200 0.035 0.000 1.105 163 S CB 1.656 64.894 63.200 0.062 0.000 0.981 163 S HN -0.255 nan 8.310 nan 0.000 0.464 164 P HA -0.090 nan 4.420 nan 0.000 0.220 164 P C 0.943 178.099 177.300 -0.239 0.000 1.148 164 P CA 0.700 63.522 63.100 -0.463 0.000 0.803 164 P CB -0.089 31.415 31.700 -0.326 0.000 0.782 165 Y N 0.371 120.540 120.300 -0.217 0.000 2.165 165 Y HA -0.214 4.334 4.550 -0.002 0.000 0.286 165 Y C 2.024 177.839 175.900 -0.142 0.000 1.155 165 Y CA 1.383 59.406 58.100 -0.129 0.000 1.164 165 Y CB -0.936 37.486 38.460 -0.063 0.000 0.978 165 Y HN -0.275 nan 8.280 nan 0.000 0.513 166 V N -0.862 119.012 119.914 -0.066 0.000 2.343 166 V HA -0.305 3.814 4.120 -0.003 0.000 0.247 166 V C 2.361 178.290 176.094 -0.275 0.000 1.051 166 V CA 1.634 63.815 62.300 -0.198 0.000 1.036 166 V CB -0.814 30.923 31.823 -0.144 0.000 0.654 166 V HN 0.363 nan 8.190 nan 0.000 0.451 167 V N 0.472 120.218 119.914 -0.281 0.000 2.231 167 V HA -0.324 3.794 4.120 -0.003 0.000 0.248 167 V C 2.712 178.645 176.094 -0.268 0.000 1.054 167 V CA 2.394 64.522 62.300 -0.287 0.000 1.015 167 V CB -1.211 30.348 31.823 -0.440 0.000 0.638 167 V HN 0.576 nan 8.190 nan 0.000 0.444 168 A N -0.827 121.814 122.820 -0.300 0.000 1.969 168 A HA -0.174 4.144 4.320 -0.003 0.000 0.218 168 A C 2.440 179.865 177.584 -0.266 0.000 1.169 168 A CA 2.092 53.973 52.037 -0.261 0.000 0.635 168 A CB -0.545 18.292 19.000 -0.271 0.000 0.810 168 A HN 0.521 nan 8.150 nan 0.000 0.445 169 S N -0.447 115.034 115.700 -0.365 0.000 2.371 169 S HA -0.070 4.398 4.470 -0.003 0.000 0.224 169 S C 1.977 176.404 174.600 -0.288 0.000 1.029 169 S CA 1.355 59.339 58.200 -0.360 0.000 0.978 169 S CB -0.265 62.614 63.200 -0.535 0.000 0.833 169 S HN 0.481 nan 8.310 nan 0.000 0.466 170 M N 1.177 120.602 119.600 -0.292 0.000 2.213 170 M HA -0.015 4.463 4.480 -0.003 0.000 0.263 170 M C 2.158 178.351 176.300 -0.179 0.000 1.062 170 M CA 1.101 56.239 55.300 -0.268 0.000 1.105 170 M CB -1.021 31.412 32.600 -0.279 0.000 1.385 170 M HN 0.285 nan 8.290 nan 0.000 0.417 171 R N 0.560 120.971 120.500 -0.149 0.000 2.120 171 R HA -0.103 4.235 4.340 -0.003 0.000 0.234 171 R C 1.919 178.168 176.300 -0.085 0.000 1.123 171 R CA 1.270 57.314 56.100 -0.093 0.000 0.975 171 R CB -0.080 30.167 30.300 -0.088 0.000 0.866 171 R HN 0.328 nan 8.270 nan 0.000 0.446 172 I N -0.120 120.383 120.570 -0.111 0.000 2.339 172 I HA -0.160 4.009 4.170 -0.003 0.000 0.245 172 I C 1.862 177.910 176.117 -0.115 0.000 1.096 172 I CA 0.612 61.854 61.300 -0.096 0.000 1.408 172 I CB -0.017 37.927 38.000 -0.094 0.000 1.092 172 I HN 0.154 nan 8.210 nan 0.000 0.423 173 M N 0.420 119.928 119.600 -0.153 0.000 2.595 173 M HA 0.080 4.558 4.480 -0.003 0.000 0.248 173 M C 0.846 177.048 176.300 -0.164 0.000 1.119 173 M CA 0.691 55.886 55.300 -0.175 0.000 1.079 173 M CB -1.148 31.310 32.600 -0.237 0.000 1.472 173 M HN 0.340 nan 8.290 nan 0.000 0.501 174 T N -1.870 112.606 114.554 -0.129 0.000 2.812 174 T HA 0.654 5.002 4.350 -0.003 0.000 0.294 174 T C -0.511 174.178 174.700 -0.019 0.000 1.159 174 T CA -1.039 61.018 62.100 -0.071 0.000 1.008 174 T CB 2.095 70.939 68.868 -0.040 0.000 1.289 174 T HN -0.010 nan 8.240 nan 0.000 0.514 175 R N 1.043 121.549 120.500 0.010 0.000 2.298 175 R HA 0.630 4.969 4.340 -0.003 0.000 0.310 175 R C -0.104 176.231 176.300 0.058 0.000 1.068 175 R CA -0.381 55.728 56.100 0.014 0.000 0.957 175 R CB 0.588 30.881 30.300 -0.012 0.000 1.003 175 R HN 0.629 nan 8.270 nan 0.000 0.454 176 M N 1.960 121.588 119.600 0.045 0.000 2.446 176 M HA 0.624 5.103 4.480 -0.003 0.000 0.294 176 M C -0.287 176.045 176.300 0.053 0.000 1.158 176 M CA -0.020 55.325 55.300 0.075 0.000 0.899 176 M CB 2.041 34.672 32.600 0.051 0.000 1.687 176 M HN 0.716 nan 8.290 nan 0.000 0.455 177 G N 2.262 111.100 108.800 0.063 0.000 2.280 177 G HA2 -0.128 3.830 3.960 -0.003 0.000 0.277 177 G HA3 -0.128 3.830 3.960 -0.003 0.000 0.277 177 G C 0.046 174.965 174.900 0.031 0.000 1.288 177 G CA -0.030 45.099 45.100 0.050 0.000 1.075 177 G HN 0.610 nan 8.290 nan 0.000 0.480 178 T N 2.130 116.699 114.554 0.024 0.000 2.665 178 T HA -0.057 4.291 4.350 -0.003 0.000 0.268 178 T C -0.168 174.534 174.700 0.003 0.000 1.035 178 T CA 2.684 64.790 62.100 0.011 0.000 1.151 178 T CB -1.011 67.862 68.868 0.009 0.000 0.862 178 T HN 0.360 nan 8.240 nan 0.000 0.438 179 P HA -0.032 nan 4.420 nan 0.000 0.216 179 P C 1.596 178.891 177.300 -0.009 0.000 1.150 179 P CA 0.598 63.695 63.100 -0.004 0.000 0.843 179 P CB -0.233 31.464 31.700 -0.004 0.000 0.787 180 V N -0.672 119.238 119.914 -0.007 0.000 2.358 180 V HA -0.202 3.916 4.120 -0.003 0.000 0.246 180 V C 2.448 178.524 176.094 -0.030 0.000 1.047 180 V CA 1.506 63.795 62.300 -0.018 0.000 1.035 180 V CB -1.163 30.653 31.823 -0.011 0.000 0.658 180 V HN 0.080 nan 8.190 nan 0.000 0.452 181 L N -0.338 120.868 121.223 -0.028 0.000 2.083 181 L HA -0.184 4.155 4.340 -0.003 0.000 0.209 181 L C 2.595 179.450 176.870 -0.025 0.000 1.083 181 L CA 1.585 56.401 54.840 -0.039 0.000 0.752 181 L CB -0.541 41.499 42.059 -0.031 0.000 0.899 181 L HN 0.416 nan 8.230 nan 0.000 0.433 182 E N 0.059 120.249 120.200 -0.016 0.000 2.072 182 E HA -0.205 4.144 4.350 -0.003 0.000 0.191 182 E C 2.290 178.884 176.600 -0.011 0.000 0.985 182 E CA 1.141 57.535 56.400 -0.011 0.000 0.801 182 E CB -0.148 29.547 29.700 -0.009 0.000 0.750 182 E HN 0.501 nan 8.360 nan 0.000 0.452 183 A N 1.225 124.036 122.820 -0.014 0.000 1.930 183 A HA -0.137 4.182 4.320 -0.003 0.000 0.217 183 A C 2.156 179.735 177.584 -0.008 0.000 1.175 183 A CA 0.852 52.881 52.037 -0.013 0.000 0.627 183 A CB -0.422 18.567 19.000 -0.017 0.000 0.815 183 A HN 0.216 nan 8.150 nan 0.000 0.443 184 L N -0.606 120.611 121.223 -0.011 0.000 2.017 184 L HA 0.148 4.487 4.340 -0.003 0.000 0.208 184 L C 1.776 178.655 176.870 0.016 0.000 1.073 184 L CA 2.008 56.849 54.840 0.002 0.000 0.745 184 L CB -1.192 40.854 42.059 -0.022 0.000 0.894 184 L HN 0.717 nan 8.230 nan 0.000 0.432 185 G N -0.595 108.209 108.800 0.006 0.000 2.651 185 G HA2 -0.409 3.549 3.960 -0.003 0.000 0.315 185 G HA3 -0.409 3.549 3.960 -0.003 0.000 0.315 185 G C 0.506 175.426 174.900 0.033 0.000 1.258 185 G CA 0.519 45.627 45.100 0.014 0.000 1.002 185 G HN 0.422 nan 8.290 nan 0.000 0.551 186 D N 2.366 122.788 120.400 0.038 0.000 2.395 186 D HA 0.371 5.010 4.640 -0.003 0.000 0.226 186 D C 1.347 177.684 176.300 0.063 0.000 1.146 186 D CA 0.834 54.867 54.000 0.055 0.000 0.830 186 D CB -0.226 40.596 40.800 0.038 0.000 0.958 186 D HN 0.650 nan 8.370 nan 0.000 0.501 187 G N 0.283 109.123 108.800 0.067 0.000 2.653 187 G HA2 0.140 4.099 3.960 -0.003 0.000 0.265 187 G HA3 0.140 4.099 3.960 -0.003 0.000 0.265 187 G C 0.256 175.216 174.900 0.100 0.000 1.237 187 G CA -0.454 44.682 45.100 0.060 0.000 0.946 187 G HN 0.014 nan 8.290 nan 0.000 0.522 188 E N -1.041 119.180 120.200 0.035 0.000 2.374 188 E HA 0.472 4.820 4.350 -0.003 0.000 0.260 188 E C -0.786 175.843 176.600 0.049 0.000 1.101 188 E CA 0.074 56.444 56.400 -0.051 0.000 0.907 188 E CB 1.116 30.752 29.700 -0.108 0.000 1.014 188 E HN 0.399 nan 8.360 nan 0.000 0.427 189 F N -2.379 117.502 119.950 -0.115 0.000 2.668 189 F HA 0.457 4.982 4.527 -0.003 0.000 0.309 189 F C -1.131 174.546 175.800 -0.206 0.000 1.117 189 F CA -1.472 56.444 58.000 -0.139 0.000 0.951 189 F CB 0.407 39.321 39.000 -0.143 0.000 1.323 189 F HN 0.055 nan 8.300 nan 0.000 0.451 190 V N 2.264 122.147 119.914 -0.052 0.000 2.508 190 V HA 0.196 4.315 4.120 -0.003 0.000 0.281 190 V C 0.039 176.110 176.094 -0.038 0.000 1.041 190 V CA -0.598 61.583 62.300 -0.199 0.000 1.016 190 V CB 0.850 32.401 31.823 -0.454 0.000 0.984 190 V HN 0.663 nan 8.190 nan 0.000 0.478 191 K N 3.926 124.183 120.400 -0.238 0.000 2.285 191 K HA 0.424 4.742 4.320 -0.003 0.000 0.286 191 K C -0.872 175.746 176.600 0.030 0.000 1.072 191 K CA -0.235 55.809 56.287 -0.404 0.000 0.913 191 K CB 0.547 32.647 32.500 -0.666 0.000 1.067 191 K HN 0.703 nan 8.250 nan 0.000 0.479 192 C N 4.531 124.040 119.300 0.347 0.000 2.340 192 C HA 0.463 4.922 4.460 -0.003 0.000 0.323 192 C C -0.909 174.388 174.990 0.511 0.000 1.260 192 C CA -1.055 58.207 59.018 0.406 0.000 1.464 192 C CB 0.144 28.164 27.740 0.466 0.000 2.156 192 C HN 0.663 nan 8.230 nan 0.000 0.476 193 L N 4.836 126.300 121.223 0.402 0.000 2.356 193 L HA 0.634 4.973 4.340 -0.003 0.000 0.277 193 L C -0.591 176.536 176.870 0.429 0.000 0.996 193 L CA 0.166 55.223 54.840 0.362 0.000 0.822 193 L CB 0.795 42.986 42.059 0.221 0.000 1.256 193 L HN 0.839 nan 8.230 nan 0.000 0.413 194 H N 3.246 122.511 119.070 0.326 0.000 2.771 194 H HA 0.656 5.211 4.556 -0.003 0.000 0.361 194 H C -1.912 173.595 175.328 0.299 0.000 1.108 194 H CA -0.381 55.862 56.048 0.325 0.000 1.201 194 H CB 2.113 31.989 29.762 0.190 0.000 1.681 194 H HN 0.676 nan 8.280 nan 0.000 0.534 195 S N 3.189 118.638 115.700 -0.419 0.000 2.540 195 S HA 0.207 4.675 4.470 -0.003 0.000 0.275 195 S C 0.966 175.016 174.600 -0.916 0.000 1.123 195 S CA -0.212 57.654 58.200 -0.558 0.000 0.907 195 S CB 1.267 64.316 63.200 -0.251 0.000 1.081 195 S HN 0.574 nan 8.310 nan 0.000 0.476 196 V N 1.914 121.421 119.914 -0.677 0.000 3.141 196 V HA 0.351 4.470 4.120 -0.003 0.000 0.265 196 V C 1.491 177.181 176.094 -0.673 0.000 1.126 196 V CA 1.118 63.091 62.300 -0.545 0.000 1.141 196 V CB -1.312 30.292 31.823 -0.364 0.000 0.743 196 V HN 1.925 nan 8.190 nan 0.000 0.492 197 G N -0.746 107.557 108.800 -0.828 0.000 2.160 197 G HA2 -0.239 3.720 3.960 -0.003 0.000 0.244 197 G HA3 -0.239 3.720 3.960 -0.003 0.000 0.244 197 G C -0.017 174.648 174.900 -0.392 0.000 1.022 197 G CA -0.010 44.489 45.100 -1.001 0.000 0.741 197 G HN 0.839 nan 8.290 nan 0.000 0.508 198 C N 1.967 121.106 119.300 -0.269 0.000 3.328 198 C HA 0.449 4.908 4.460 -0.003 0.000 0.230 198 C C -1.469 173.458 174.990 -0.106 0.000 1.232 198 C CA -1.389 57.539 59.018 -0.149 0.000 1.431 198 C CB 0.730 28.385 27.740 -0.142 0.000 1.818 198 C HN 0.495 nan 8.230 nan 0.000 0.484 199 P HA 0.219 nan 4.420 nan 0.000 0.272 199 P C -0.631 176.646 177.300 -0.039 0.000 1.230 199 P CA 0.276 63.344 63.100 -0.052 0.000 0.788 199 P CB 1.006 32.684 31.700 -0.036 0.000 0.949 200 L N 2.703 123.908 121.223 -0.029 0.000 2.343 200 L HA 0.419 4.757 4.340 -0.003 0.000 0.275 200 L C -1.847 175.013 176.870 -0.016 0.000 1.056 200 L CA -2.176 52.652 54.840 -0.020 0.000 0.804 200 L CB 0.852 42.903 42.059 -0.013 0.000 1.203 200 L HN 0.251 nan 8.230 nan 0.000 0.440 201 P HA 0.202 nan 4.420 nan 0.000 0.278 201 P C -0.555 176.736 177.300 -0.014 0.000 1.238 201 P CA -0.484 62.609 63.100 -0.010 0.000 0.794 201 P CB 0.686 32.382 31.700 -0.007 0.000 0.955 202 L N 2.848 124.063 121.223 -0.013 0.000 2.540 202 L HA -0.042 4.297 4.340 -0.003 0.000 0.276 202 L C 1.704 178.567 176.870 -0.011 0.000 1.212 202 L CA 0.201 55.032 54.840 -0.016 0.000 0.893 202 L CB 0.092 42.143 42.059 -0.012 0.000 1.138 202 L HN 0.357 nan 8.230 nan 0.000 0.491 203 Q N 2.423 122.216 119.800 -0.013 0.000 2.384 203 Q HA 0.188 4.526 4.340 -0.003 0.000 0.207 203 Q C -0.056 175.942 176.000 -0.004 0.000 0.904 203 Q CA 0.666 56.465 55.803 -0.008 0.000 0.933 203 Q CB 0.760 29.492 28.738 -0.009 0.000 1.077 203 Q HN 0.561 nan 8.270 nan 0.000 0.522 204 K N 0.322 120.720 120.400 -0.004 0.000 2.480 204 K HA 0.479 4.797 4.320 -0.003 0.000 0.258 204 K C -2.605 173.998 176.600 0.005 0.000 0.990 204 K CA -1.912 54.377 56.287 0.002 0.000 0.857 204 K CB 1.579 34.082 32.500 0.004 0.000 1.384 204 K HN -0.201 nan 8.250 nan 0.000 0.446 205 P HA 0.023 nan 4.420 nan 0.000 0.267 205 P C -1.388 175.926 177.300 0.022 0.000 1.200 205 P CA -0.428 62.681 63.100 0.015 0.000 0.772 205 P CB 0.384 32.094 31.700 0.017 0.000 0.855 206 L N 3.922 125.161 121.223 0.026 0.000 2.298 206 L HA 0.339 4.678 4.340 -0.003 0.000 0.284 206 L C -0.975 175.929 176.870 0.057 0.000 1.013 206 L CA -0.485 54.379 54.840 0.041 0.000 0.824 206 L CB 1.292 43.370 42.059 0.030 0.000 1.221 206 L HN 0.048 nan 8.230 nan 0.000 0.418 207 V N 5.811 125.774 119.914 0.083 0.000 2.407 207 V HA 0.366 4.485 4.120 -0.003 0.000 0.278 207 V C 0.494 176.658 176.094 0.115 0.000 1.037 207 V CA -0.743 61.603 62.300 0.077 0.000 0.900 207 V CB 1.079 32.940 31.823 0.063 0.000 0.983 207 V HN 0.880 nan 8.190 nan 0.000 0.459 208 N N 4.271 123.020 118.700 0.082 0.000 2.708 208 N HA -0.229 4.509 4.740 -0.003 0.000 0.249 208 N C 0.733 176.340 175.510 0.161 0.000 1.097 208 N CA 1.087 54.201 53.050 0.106 0.000 0.710 208 N CB -1.047 37.495 38.487 0.092 0.000 1.032 208 N HN 0.937 nan 8.380 nan 0.000 0.551 209 N N -2.461 116.315 118.700 0.128 0.000 2.713 209 N HA -0.232 4.506 4.740 -0.003 0.000 0.251 209 N C -0.726 174.872 175.510 0.148 0.000 1.117 209 N CA 1.205 54.324 53.050 0.115 0.000 0.770 209 N CB -0.915 37.636 38.487 0.106 0.000 1.137 209 N HN 0.592 nan 8.380 nan 0.000 0.566 210 W N 3.086 124.380 121.300 -0.010 0.000 2.298 210 W HA 0.331 4.989 4.660 -0.003 0.000 0.327 210 W C -2.625 173.876 176.519 -0.031 0.000 0.988 210 W CA -1.422 55.906 57.345 -0.029 0.000 1.448 210 W CB 0.779 30.220 29.460 -0.031 0.000 1.243 210 W HN -0.073 nan 8.180 nan 0.000 0.388 211 P HA 0.173 nan 4.420 nan 0.000 0.276 211 P C -0.311 176.816 177.300 -0.289 0.000 1.230 211 P CA 0.345 63.305 63.100 -0.233 0.000 0.776 211 P CB 1.181 32.741 31.700 -0.233 0.000 0.888 212 C N 0.449 119.690 119.300 -0.100 0.000 3.306 212 C HA 0.651 5.110 4.460 -0.003 0.000 0.335 212 C C -0.899 174.057 174.990 -0.057 0.000 1.382 212 C CA -0.681 58.307 59.018 -0.051 0.000 1.254 212 C CB 1.429 29.260 27.740 0.152 0.000 1.555 212 C HN 0.559 nan 8.230 nan 0.000 0.463 213 N N 0.773 119.434 118.700 -0.066 0.000 2.722 213 N HA 0.382 5.120 4.740 -0.003 0.000 0.242 213 N C -2.274 173.251 175.510 0.024 0.000 1.398 213 N CA -1.263 51.763 53.050 -0.040 0.000 0.755 213 N CB 1.295 39.716 38.487 -0.110 0.000 1.268 213 N HN 0.468 nan 8.380 nan 0.000 0.522 214 P HA -0.070 nan 4.420 nan 0.000 0.216 214 P C 0.751 178.096 177.300 0.075 0.000 1.150 214 P CA 1.267 64.410 63.100 0.072 0.000 0.837 214 P CB 0.622 32.364 31.700 0.070 0.000 0.786 215 E N -0.648 119.591 120.200 0.066 0.000 2.118 215 E HA -0.101 4.248 4.350 -0.003 0.000 0.195 215 E C 1.469 178.117 176.600 0.080 0.000 0.992 215 E CA 0.954 57.392 56.400 0.063 0.000 0.804 215 E CB -0.656 29.073 29.700 0.049 0.000 0.741 215 E HN 0.258 nan 8.360 nan 0.000 0.458 216 L N 0.451 121.745 121.223 0.118 0.000 2.700 216 L HA 0.169 4.507 4.340 -0.003 0.000 0.234 216 L C 0.203 177.222 176.870 0.248 0.000 1.156 216 L CA -0.291 54.645 54.840 0.160 0.000 0.946 216 L CB 0.327 42.524 42.059 0.229 0.000 1.216 216 L HN -0.080 nan 8.230 nan 0.000 0.493 217 T N 2.058 116.727 114.554 0.193 0.000 2.902 217 T HA 0.297 4.645 4.350 -0.003 0.000 0.301 217 T C -0.476 174.355 174.700 0.219 0.000 1.012 217 T CA 0.538 62.763 62.100 0.207 0.000 1.151 217 T CB 0.811 69.770 68.868 0.151 0.000 0.946 217 T HN -0.023 nan 8.240 nan 0.000 0.542 218 L N 5.208 126.596 121.223 0.276 0.000 2.588 218 L HA 0.581 4.919 4.340 -0.003 0.000 0.263 218 L C -1.863 175.194 176.870 0.312 0.000 0.935 218 L CA -0.427 54.575 54.840 0.270 0.000 0.891 218 L CB 1.589 43.812 42.059 0.274 0.000 1.318 218 L HN 0.502 nan 8.230 nan 0.000 0.409 219 I N 4.982 125.707 120.570 0.259 0.000 2.382 219 I HA 0.806 4.975 4.170 -0.003 0.000 0.285 219 I C 0.017 176.202 176.117 0.114 0.000 1.007 219 I CA -0.090 61.336 61.300 0.210 0.000 1.142 219 I CB 1.700 39.834 38.000 0.224 0.000 1.289 219 I HN 0.723 nan 8.210 nan 0.000 0.453 220 A N 5.004 127.813 122.820 -0.018 0.000 2.355 220 A HA 0.900 5.218 4.320 -0.003 0.000 0.324 220 A C -1.212 176.102 177.584 -0.450 0.000 1.117 220 A CA -0.537 51.420 52.037 -0.132 0.000 0.785 220 A CB 0.632 19.543 19.000 -0.149 0.000 1.254 220 A HN 0.701 nan 8.150 nan 0.000 0.453 221 H N 0.509 119.509 119.070 -0.116 0.000 2.689 221 H HA 0.583 5.138 4.556 -0.003 0.000 0.346 221 H C -1.424 173.801 175.328 -0.171 0.000 1.037 221 H CA -0.516 55.481 56.048 -0.085 0.000 1.234 221 H CB 1.370 31.137 29.762 0.009 0.000 1.572 221 H HN 0.372 nan 8.280 nan 0.000 0.524 222 L N 5.380 126.540 121.223 -0.105 0.000 2.408 222 L HA 0.309 4.648 4.340 -0.003 0.000 0.257 222 L C -1.757 175.063 176.870 -0.082 0.000 1.053 222 L CA -1.430 53.326 54.840 -0.140 0.000 0.922 222 L CB 1.417 43.339 42.059 -0.227 0.000 1.261 222 L HN 0.521 nan 8.230 nan 0.000 0.458 223 P HA -0.118 nan 4.420 nan 0.000 0.217 223 P C 0.672 177.927 177.300 -0.074 0.000 1.150 223 P CA 1.183 64.255 63.100 -0.047 0.000 0.832 223 P CB 0.419 32.109 31.700 -0.016 0.000 0.787 224 D N -0.345 120.018 120.400 -0.063 0.000 2.219 224 D HA -0.084 4.554 4.640 -0.003 0.000 0.205 224 D C 1.750 177.995 176.300 -0.092 0.000 0.970 224 D CA 0.889 54.848 54.000 -0.068 0.000 0.851 224 D CB -0.210 40.563 40.800 -0.045 0.000 0.943 224 D HN 0.288 nan 8.370 nan 0.000 0.488 225 R N 0.100 120.537 120.500 -0.105 0.000 2.334 225 R HA 0.177 4.515 4.340 -0.003 0.000 0.216 225 R C -0.005 176.194 176.300 -0.169 0.000 0.905 225 R CA -0.319 55.703 56.100 -0.130 0.000 1.064 225 R CB 0.424 30.648 30.300 -0.127 0.000 1.046 225 R HN -0.145 nan 8.270 nan 0.000 0.508 226 R N 1.717 122.119 120.500 -0.162 0.000 3.251 226 R HA -0.187 4.151 4.340 -0.003 0.000 0.249 226 R C -1.180 174.995 176.300 -0.208 0.000 0.949 226 R CA 0.846 56.827 56.100 -0.197 0.000 0.645 226 R CB -1.664 28.488 30.300 -0.248 0.000 1.065 226 R HN 0.415 nan 8.270 nan 0.000 0.452 227 E N -0.072 120.034 120.200 -0.157 0.000 2.256 227 E HA 0.594 4.942 4.350 -0.003 0.000 0.267 227 E C -0.210 176.341 176.600 -0.082 0.000 0.892 227 E CA -0.971 55.355 56.400 -0.124 0.000 0.775 227 E CB 2.118 31.745 29.700 -0.121 0.000 1.207 227 E HN 0.092 nan 8.360 nan 0.000 0.420 228 I N 3.090 123.650 120.570 -0.017 0.000 2.466 228 I HA 0.436 4.605 4.170 -0.003 0.000 0.289 228 I C -0.793 175.360 176.117 0.061 0.000 1.026 228 I CA -0.629 60.656 61.300 -0.024 0.000 1.078 228 I CB 1.450 39.485 38.000 0.057 0.000 1.249 228 I HN 0.343 nan 8.210 nan 0.000 0.429 229 I N 4.735 125.335 120.570 0.051 0.000 2.478 229 I HA 0.321 4.490 4.170 -0.003 0.000 0.287 229 I C -0.482 175.853 176.117 0.362 0.000 1.042 229 I CA -0.297 61.140 61.300 0.228 0.000 1.067 229 I CB 2.094 40.259 38.000 0.275 0.000 1.233 229 I HN 0.443 nan 8.210 nan 0.000 0.431 230 S N 6.555 122.562 115.700 0.511 0.000 2.557 230 S HA 0.689 5.158 4.470 -0.003 0.000 0.291 230 S C -1.429 173.533 174.600 0.604 0.000 1.116 230 S CA -0.371 58.134 58.200 0.509 0.000 0.992 230 S CB 1.104 64.554 63.200 0.416 0.000 1.028 230 S HN 0.402 nan 8.310 nan 0.000 0.484 231 F N 3.485 123.590 119.950 0.259 0.000 2.556 231 F HA 0.669 5.194 4.527 -0.003 0.000 0.314 231 F C 0.877 176.656 175.800 -0.035 0.000 1.106 231 F CA 0.570 58.537 58.000 -0.055 0.000 0.911 231 F CB 1.773 40.615 39.000 -0.263 0.000 1.190 231 F HN 0.853 nan 8.300 nan 0.000 0.448 232 G N 2.616 111.036 108.800 -0.634 0.000 2.234 232 G HA2 -0.167 3.791 3.960 -0.003 0.000 0.235 232 G HA3 -0.167 3.791 3.960 -0.003 0.000 0.235 232 G C -0.114 174.727 174.900 -0.098 0.000 0.997 232 G CA 0.126 44.999 45.100 -0.380 0.000 0.623 232 G HN 1.062 nan 8.290 nan 0.000 0.514 233 S N -0.518 115.213 115.700 0.052 0.000 2.526 233 S HA 0.654 5.123 4.470 -0.003 0.000 0.293 233 S C 1.106 175.890 174.600 0.308 0.000 1.092 233 S CA 0.687 59.009 58.200 0.205 0.000 0.980 233 S CB 1.563 64.921 63.200 0.265 0.000 1.048 233 S HN 1.307 nan 8.310 nan 0.000 0.483 234 G N 2.020 111.010 108.800 0.317 0.000 2.887 234 G HA2 0.098 4.056 3.960 -0.003 0.000 0.211 234 G HA3 0.098 4.056 3.960 -0.003 0.000 0.211 234 G C 0.188 175.372 174.900 0.473 0.000 1.152 234 G CA -0.125 45.133 45.100 0.264 0.000 0.769 234 G HN 0.748 nan 8.290 nan 0.000 0.541 235 Y N 2.191 122.751 120.300 0.432 0.000 2.712 235 Y HA 0.294 4.842 4.550 -0.003 0.000 0.333 235 Y C 1.634 177.683 175.900 0.249 0.000 1.225 235 Y CA -0.009 58.291 58.100 0.334 0.000 1.499 235 Y CB 1.036 39.614 38.460 0.197 0.000 1.288 235 Y HN -0.000 nan 8.280 nan 0.000 0.575 236 G N 4.159 112.508 108.800 -0.752 0.000 2.574 236 G HA2 -0.378 3.581 3.960 -0.003 0.000 0.220 236 G HA3 -0.378 3.581 3.960 -0.003 0.000 0.220 236 G C 1.606 176.106 174.900 -0.666 0.000 1.173 236 G CA 0.942 45.580 45.100 -0.770 0.000 0.772 236 G HN 1.047 nan 8.290 nan 0.000 0.585 237 G N 0.423 108.853 108.800 -0.616 0.000 2.462 237 G HA2 -0.213 3.745 3.960 -0.003 0.000 0.220 237 G HA3 -0.213 3.745 3.960 -0.003 0.000 0.220 237 G C 1.666 176.636 174.900 0.118 0.000 1.121 237 G CA 1.200 46.303 45.100 0.005 0.000 0.758 237 G HN 0.470 nan 8.290 nan 0.000 0.559 238 N N -0.033 118.769 118.700 0.171 0.000 2.405 238 N HA -0.005 4.733 4.740 -0.003 0.000 0.175 238 N C 2.268 177.832 175.510 0.090 0.000 1.051 238 N CA 1.203 54.374 53.050 0.202 0.000 0.899 238 N CB 0.382 39.051 38.487 0.304 0.000 1.000 238 N HN 0.479 nan 8.380 nan 0.000 0.451 239 S N -0.511 115.143 115.700 -0.076 0.000 2.539 239 S HA 0.237 4.705 4.470 -0.003 0.000 0.226 239 S C 0.684 175.067 174.600 -0.362 0.000 1.054 239 S CA -0.351 57.643 58.200 -0.344 0.000 0.910 239 S CB -0.026 62.922 63.200 -0.419 0.000 0.818 239 S HN 0.013 nan 8.310 nan 0.000 0.490 240 L N 3.248 124.283 121.223 -0.314 0.000 2.404 240 L HA 0.333 4.672 4.340 -0.003 0.000 0.277 240 L C 0.795 177.514 176.870 -0.252 0.000 1.184 240 L CA -0.234 54.393 54.840 -0.356 0.000 1.013 240 L CB 0.164 41.939 42.059 -0.472 0.000 1.318 240 L HN 0.288 nan 8.230 nan 0.000 0.435 241 L N 1.854 122.960 121.223 -0.194 0.000 2.465 241 L HA -0.039 4.299 4.340 -0.003 0.000 0.224 241 L C 2.323 179.245 176.870 0.087 0.000 1.145 241 L CA 0.775 55.613 54.840 -0.003 0.000 0.834 241 L CB -0.355 41.769 42.059 0.107 0.000 0.944 241 L HN 0.748 nan 8.230 nan 0.000 0.451 242 G N -0.007 108.678 108.800 -0.193 0.000 2.511 242 G HA2 -0.184 3.775 3.960 -0.003 0.000 0.217 242 G HA3 -0.184 3.775 3.960 -0.003 0.000 0.217 242 G C 1.573 176.438 174.900 -0.058 0.000 1.133 242 G CA 0.265 45.309 45.100 -0.093 0.000 0.792 242 G HN 0.272 nan 8.290 nan 0.000 0.539 243 K N 0.057 120.398 120.400 -0.097 0.000 2.165 243 K HA 0.108 4.427 4.320 -0.003 0.000 0.213 243 K C 2.336 178.929 176.600 -0.012 0.000 1.036 243 K CA 0.169 56.394 56.287 -0.104 0.000 0.981 243 K CB -0.046 32.326 32.500 -0.213 0.000 1.059 243 K HN -0.163 nan 8.250 nan 0.000 0.457 244 K N 0.715 121.088 120.400 -0.044 0.000 2.057 244 K HA -0.070 4.248 4.320 -0.003 0.000 0.206 244 K C 2.332 179.031 176.600 0.165 0.000 1.050 244 K CA 1.201 57.460 56.287 -0.047 0.000 0.935 244 K CB -0.713 31.784 32.500 -0.005 0.000 0.715 244 K HN 0.374 nan 8.250 nan 0.000 0.439 245 C N 0.571 120.029 119.300 0.264 0.000 2.453 245 C HA -0.072 4.386 4.460 -0.003 0.000 0.277 245 C C 2.566 177.837 174.990 0.468 0.000 1.262 245 C CA 0.276 59.558 59.018 0.439 0.000 1.718 245 C CB -0.832 27.134 27.740 0.377 0.000 2.031 245 C HN 0.388 nan 8.230 nan 0.000 0.480 246 F N 2.014 122.116 119.950 0.254 0.000 2.222 246 F HA 0.325 4.850 4.527 -0.003 0.000 0.285 246 F C 2.268 178.280 175.800 0.352 0.000 1.068 246 F CA 1.238 59.418 58.000 0.300 0.000 1.265 246 F CB -1.159 38.051 39.000 0.349 0.000 1.087 246 F HN 0.087 nan 8.300 nan 0.000 0.511 247 A N 0.364 123.577 122.820 0.655 0.000 2.119 247 A HA 0.097 4.415 4.320 -0.003 0.000 0.217 247 A C 2.171 180.146 177.584 0.652 0.000 1.153 247 A CA 1.172 53.648 52.037 0.732 0.000 0.692 247 A CB -0.602 18.568 19.000 0.284 0.000 0.799 247 A HN 0.490 nan 8.150 nan 0.000 0.458 248 L N -2.148 119.287 121.223 0.353 0.000 2.546 248 L HA 0.114 4.452 4.340 -0.003 0.000 0.182 248 L C 2.715 179.723 176.870 0.229 0.000 1.167 248 L CA 0.203 55.182 54.840 0.231 0.000 0.845 248 L CB -0.469 41.564 42.059 -0.043 0.000 1.134 248 L HN 0.234 nan 8.230 nan 0.000 0.500 249 R N -0.142 120.477 120.500 0.197 0.000 2.075 249 R HA -0.192 4.146 4.340 -0.003 0.000 0.230 249 R C 2.132 178.518 176.300 0.143 0.000 1.140 249 R CA 1.857 58.036 56.100 0.132 0.000 0.928 249 R CB -0.470 29.785 30.300 -0.074 0.000 0.834 249 R HN 0.194 nan 8.270 nan 0.000 0.429 250 M N 0.745 120.450 119.600 0.175 0.000 2.117 250 M HA -0.112 4.366 4.480 -0.003 0.000 0.262 250 M C 2.170 178.498 176.300 0.047 0.000 1.065 250 M CA 2.015 57.374 55.300 0.099 0.000 1.114 250 M CB -0.132 32.498 32.600 0.049 0.000 1.361 250 M HN 0.203 nan 8.290 nan 0.000 0.408 251 A N -0.582 122.319 122.820 0.136 0.000 1.930 251 A HA -0.135 4.183 4.320 -0.003 0.000 0.217 251 A C 2.244 179.675 177.584 -0.256 0.000 1.175 251 A CA 1.962 53.981 52.037 -0.029 0.000 0.627 251 A CB -1.283 17.808 19.000 0.151 0.000 0.815 251 A HN 0.720 nan 8.150 nan 0.000 0.443 252 S N -0.130 115.565 115.700 -0.009 0.000 2.382 252 S HA -0.226 4.242 4.470 -0.003 0.000 0.228 252 S C 2.054 176.621 174.600 -0.054 0.000 1.027 252 S CA 1.329 59.571 58.200 0.070 0.000 0.991 252 S CB -0.473 62.968 63.200 0.401 0.000 0.823 252 S HN 0.629 nan 8.310 nan 0.000 0.469 253 R N 0.908 121.368 120.500 -0.067 0.000 2.073 253 R HA 0.118 4.457 4.340 -0.003 0.000 0.229 253 R C 2.381 178.406 176.300 -0.459 0.000 1.120 253 R CA 1.184 57.072 56.100 -0.354 0.000 0.967 253 R CB -0.439 29.783 30.300 -0.130 0.000 0.862 253 R HN 0.467 nan 8.270 nan 0.000 0.436 254 L N 0.394 121.392 121.223 -0.375 0.000 2.012 254 L HA -0.170 4.168 4.340 -0.003 0.000 0.210 254 L C 2.752 179.227 176.870 -0.658 0.000 1.073 254 L CA 1.451 56.068 54.840 -0.371 0.000 0.748 254 L CB -0.639 41.303 42.059 -0.196 0.000 0.891 254 L HN 0.297 nan 8.230 nan 0.000 0.431 255 A N 0.074 122.165 122.820 -1.215 0.000 1.892 255 A HA -0.280 4.038 4.320 -0.003 0.000 0.218 255 A C 2.432 179.455 177.584 -0.935 0.000 1.188 255 A CA 2.142 53.115 52.037 -1.773 0.000 0.631 255 A CB -0.567 17.442 19.000 -1.650 0.000 0.822 255 A HN 0.343 nan 8.150 nan 0.000 0.447 256 K N 0.011 119.885 120.400 -0.877 0.000 2.147 256 K HA -0.178 4.140 4.320 -0.003 0.000 0.205 256 K C 1.612 177.809 176.600 -0.672 0.000 1.049 256 K CA 1.807 57.421 56.287 -1.122 0.000 0.936 256 K CB -0.185 31.621 32.500 -1.158 0.000 0.722 256 K HN 0.661 nan 8.250 nan 0.000 0.446 257 E N -0.007 119.894 120.200 -0.498 0.000 2.285 257 E HA -0.086 4.262 4.350 -0.003 0.000 0.194 257 E C 0.949 177.457 176.600 -0.153 0.000 0.997 257 E CA 0.728 56.957 56.400 -0.285 0.000 0.845 257 E CB 0.286 29.843 29.700 -0.237 0.000 0.782 257 E HN 0.426 nan 8.360 nan 0.000 0.491 258 E N -0.681 119.434 120.200 -0.141 0.000 2.526 258 E HA 0.156 4.505 4.350 -0.003 0.000 0.208 258 E C 0.514 177.228 176.600 0.190 0.000 0.997 258 E CA 0.210 56.652 56.400 0.069 0.000 0.961 258 E CB 1.300 31.145 29.700 0.242 0.000 1.030 258 E HN 0.245 nan 8.360 nan 0.000 0.483 259 G N 1.879 110.758 108.800 0.132 0.000 2.142 259 G HA2 -0.185 3.773 3.960 -0.003 0.000 0.225 259 G HA3 -0.185 3.773 3.960 -0.003 0.000 0.225 259 G C -0.252 174.833 174.900 0.308 0.000 1.015 259 G CA 0.308 45.559 45.100 0.252 0.000 0.716 259 G HN 0.259 nan 8.290 nan 0.000 0.508 260 W N -1.341 119.993 121.300 0.057 0.000 3.274 260 W HA 0.843 5.501 4.660 -0.002 0.000 0.353 260 W C -1.075 175.463 176.519 0.031 0.000 1.147 260 W CA -1.665 55.664 57.345 -0.026 0.000 1.054 260 W CB 0.817 30.235 29.460 -0.070 0.000 1.510 260 W HN 0.156 nan 8.180 nan 0.000 0.602 261 L N 1.363 122.688 121.223 0.170 0.000 2.422 261 L HA 0.746 5.084 4.340 -0.003 0.000 0.264 261 L C -0.530 176.463 176.870 0.204 0.000 0.984 261 L CA -0.996 53.869 54.840 0.043 0.000 0.819 261 L CB 1.933 43.967 42.059 -0.042 0.000 1.330 261 L HN 0.598 nan 8.230 nan 0.000 0.410 262 A N 2.327 125.249 122.820 0.170 0.000 2.335 262 A HA 0.835 5.154 4.320 -0.003 0.000 0.304 262 A C -0.996 176.872 177.584 0.474 0.000 1.118 262 A CA -0.504 51.764 52.037 0.385 0.000 0.757 262 A CB 1.176 20.267 19.000 0.151 0.000 1.188 262 A HN 0.595 nan 8.150 nan 0.000 0.460 263 E N 0.681 121.191 120.200 0.516 0.000 2.367 263 E HA 0.195 4.543 4.350 -0.003 0.000 0.273 263 E C -1.077 175.768 176.600 0.407 0.000 0.903 263 E CA -0.583 56.119 56.400 0.503 0.000 0.764 263 E CB 1.579 31.622 29.700 0.573 0.000 1.252 263 E HN 0.809 nan 8.360 nan 0.000 0.446 264 H N 2.291 121.504 119.070 0.239 0.000 2.768 264 H HA 0.298 4.853 4.556 -0.003 0.000 0.219 264 H C -0.644 174.760 175.328 0.126 0.000 1.898 264 H CA -0.038 56.078 56.048 0.113 0.000 1.313 264 H CB -0.123 29.699 29.762 0.099 0.000 1.701 264 H HN 0.186 nan 8.280 nan 0.000 0.534 265 M N 3.562 123.266 119.600 0.173 0.000 2.395 265 M HA 0.198 4.676 4.480 -0.003 0.000 0.307 265 M C -0.768 175.546 176.300 0.024 0.000 1.091 265 M CA -1.318 54.010 55.300 0.046 0.000 0.919 265 M CB 2.500 35.172 32.600 0.120 0.000 1.662 265 M HN 0.262 nan 8.290 nan 0.000 0.440 266 L N 1.458 122.641 121.223 -0.067 0.000 2.466 266 L HA 0.823 5.162 4.340 -0.003 0.000 0.257 266 L C -0.682 176.205 176.870 0.027 0.000 1.189 266 L CA -0.507 54.325 54.840 -0.012 0.000 0.813 266 L CB 0.402 42.423 42.059 -0.062 0.000 1.118 266 L HN 0.443 nan 8.230 nan 0.000 0.471 267 V N 2.641 122.606 119.914 0.086 0.000 2.638 267 V HA 0.660 4.779 4.120 -0.003 0.000 0.306 267 V C -0.337 175.858 176.094 0.168 0.000 1.052 267 V CA -0.434 61.947 62.300 0.135 0.000 0.885 267 V CB 1.550 33.468 31.823 0.159 0.000 0.999 267 V HN 0.903 nan 8.190 nan 0.000 0.424 268 L N 2.525 123.858 121.223 0.183 0.000 2.327 268 L HA 1.124 5.462 4.340 -0.003 0.000 0.258 268 L C -0.019 176.938 176.870 0.146 0.000 1.024 268 L CA -0.575 54.362 54.840 0.162 0.000 0.825 268 L CB 1.990 44.103 42.059 0.090 0.000 1.386 268 L HN 0.629 nan 8.230 nan 0.000 0.417 269 G N 1.053 109.845 108.800 -0.014 0.000 2.478 269 G HA2 0.681 4.640 3.960 -0.003 0.000 0.317 269 G HA3 0.681 4.640 3.960 -0.003 0.000 0.317 269 G C -1.496 173.318 174.900 -0.145 0.000 1.259 269 G CA -0.529 44.317 45.100 -0.423 0.000 0.933 269 G HN 0.916 nan 8.290 nan 0.000 0.478 270 I N 1.731 122.271 120.570 -0.051 0.000 2.433 270 I HA 0.604 4.773 4.170 -0.003 0.000 0.292 270 I C -0.531 175.707 176.117 0.202 0.000 1.001 270 I CA -0.430 60.956 61.300 0.143 0.000 1.119 270 I CB 2.020 40.190 38.000 0.283 0.000 1.289 270 I HN 0.378 nan 8.210 nan 0.000 0.438 271 T N 6.216 120.837 114.554 0.111 0.000 2.829 271 T HA 0.363 4.711 4.350 -0.003 0.000 0.280 271 T C -0.306 174.175 174.700 -0.365 0.000 0.999 271 T CA -0.696 61.387 62.100 -0.029 0.000 0.983 271 T CB 1.133 69.966 68.868 -0.059 0.000 0.968 271 T HN 0.741 nan 8.240 nan 0.000 0.446 272 N N 2.690 120.912 118.700 -0.797 0.000 2.413 272 N HA 0.328 5.067 4.740 -0.003 0.000 0.266 272 N C -2.403 172.519 175.510 -0.980 0.000 1.238 272 N CA -2.288 49.740 53.050 -1.704 0.000 0.972 272 N CB -0.001 37.332 38.487 -1.923 0.000 1.210 272 N HN 0.097 nan 8.380 nan 0.000 0.547 273 P HA 0.017 nan 4.420 nan 0.000 0.234 273 P C -0.256 176.861 177.300 -0.304 0.000 1.167 273 P CA 1.057 63.861 63.100 -0.492 0.000 0.763 273 P CB 0.181 31.653 31.700 -0.380 0.000 0.835 274 E N -1.361 118.658 120.200 -0.302 0.000 2.444 274 E HA 0.307 4.655 4.350 -0.003 0.000 0.191 274 E C 1.433 177.957 176.600 -0.127 0.000 1.041 274 E CA 0.333 56.632 56.400 -0.168 0.000 0.883 274 E CB -0.749 28.878 29.700 -0.121 0.000 1.024 274 E HN 0.084 nan 8.360 nan 0.000 0.470 275 G N 1.129 109.836 108.800 -0.155 0.000 2.179 275 G HA2 -0.373 3.585 3.960 -0.003 0.000 0.260 275 G HA3 -0.373 3.585 3.960 -0.003 0.000 0.260 275 G C 0.141 175.016 174.900 -0.041 0.000 0.977 275 G CA 0.324 45.369 45.100 -0.092 0.000 0.641 275 G HN 0.380 nan 8.290 nan 0.000 0.533 276 E N 0.542 120.733 120.200 -0.015 0.000 2.289 276 E HA 0.530 4.879 4.350 -0.003 0.000 0.278 276 E C -0.060 176.655 176.600 0.192 0.000 1.032 276 E CA -0.479 55.984 56.400 0.104 0.000 0.854 276 E CB 0.459 30.276 29.700 0.196 0.000 1.046 276 E HN 0.303 nan 8.360 nan 0.000 0.409 277 K N 3.989 124.461 120.400 0.120 0.000 2.397 277 K HA 0.356 4.675 4.320 -0.003 0.000 0.253 277 K C -1.273 175.332 176.600 0.008 0.000 0.932 277 K CA -0.709 55.631 56.287 0.088 0.000 0.795 277 K CB 1.216 33.705 32.500 -0.019 0.000 1.159 277 K HN 0.371 nan 8.250 nan 0.000 0.424 278 K N 2.763 123.158 120.400 -0.009 0.000 2.375 278 K HA 0.310 4.629 4.320 -0.003 0.000 0.249 278 K C -1.376 175.152 176.600 -0.120 0.000 0.942 278 K CA -0.866 55.373 56.287 -0.080 0.000 0.806 278 K CB 1.610 33.977 32.500 -0.222 0.000 1.227 278 K HN 0.382 nan 8.250 nan 0.000 0.430 279 Y N 1.701 122.037 120.300 0.060 0.000 2.323 279 Y HA 0.419 4.967 4.550 -0.003 0.000 0.331 279 Y C 0.013 175.963 175.900 0.084 0.000 1.092 279 Y CA -0.621 57.527 58.100 0.081 0.000 1.150 279 Y CB 1.033 39.534 38.460 0.069 0.000 1.200 279 Y HN 0.183 nan 8.280 nan 0.000 0.472 280 L N 2.810 124.166 121.223 0.222 0.000 2.370 280 L HA 0.884 5.222 4.340 -0.003 0.000 0.266 280 L C -0.569 176.380 176.870 0.132 0.000 1.002 280 L CA -1.221 53.715 54.840 0.161 0.000 0.818 280 L CB 2.051 44.186 42.059 0.126 0.000 1.325 280 L HN 0.665 nan 8.230 nan 0.000 0.418 281 A N 1.800 124.676 122.820 0.093 0.000 2.340 281 A HA 0.956 5.274 4.320 -0.003 0.000 0.331 281 A C -0.778 176.762 177.584 -0.074 0.000 1.140 281 A CA -0.435 51.628 52.037 0.043 0.000 0.801 281 A CB 1.706 20.764 19.000 0.096 0.000 1.234 281 A HN 0.794 nan 8.150 nan 0.000 0.469 282 A N 0.616 123.325 122.820 -0.185 0.000 2.427 282 A HA 0.783 5.102 4.320 -0.003 0.000 0.298 282 A C -0.371 176.907 177.584 -0.509 0.000 1.036 282 A CA 0.119 51.891 52.037 -0.442 0.000 0.701 282 A CB 1.294 19.858 19.000 -0.726 0.000 1.250 282 A HN 2.274 nan 8.150 nan 0.000 0.412 283 A N 2.243 124.836 122.820 -0.378 0.000 2.273 283 A HA 0.817 5.135 4.320 -0.003 0.000 0.315 283 A C -0.890 176.692 177.584 -0.004 0.000 1.256 283 A CA -0.273 51.687 52.037 -0.128 0.000 0.851 283 A CB 0.029 19.186 19.000 0.261 0.000 1.172 283 A HN 0.725 nan 8.150 nan 0.000 0.508 284 F N 2.540 122.429 119.950 -0.103 0.000 2.576 284 F HA 0.473 4.998 4.527 -0.002 0.000 0.313 284 F C -2.267 173.466 175.800 -0.111 0.000 1.078 284 F CA -2.517 55.422 58.000 -0.102 0.000 0.921 284 F CB 2.782 41.724 39.000 -0.096 0.000 1.232 284 F HN 0.356 nan 8.300 nan 0.000 0.459 285 P HA 0.020 nan 4.420 nan 0.000 0.277 285 P C -0.518 176.864 177.300 0.138 0.000 1.276 285 P CA -0.389 62.796 63.100 0.143 0.000 0.788 285 P CB 0.597 32.332 31.700 0.058 0.000 1.114 286 S N 0.425 116.234 115.700 0.183 0.000 2.554 286 S HA 0.168 4.636 4.470 -0.003 0.000 0.290 286 S C 0.977 175.598 174.600 0.035 0.000 1.309 286 S CA 0.441 58.721 58.200 0.134 0.000 1.047 286 S CB -1.207 62.063 63.200 0.116 0.000 0.828 286 S HN 0.739 nan 8.310 nan 0.000 0.509 287 A N 2.116 124.949 122.820 0.022 0.000 2.910 287 A HA -0.207 4.112 4.320 -0.003 0.000 0.267 287 A C 1.262 178.802 177.584 -0.074 0.000 1.310 287 A CA 1.152 53.171 52.037 -0.030 0.000 0.934 287 A CB -2.659 16.297 19.000 -0.073 0.000 1.057 287 A HN 1.174 nan 8.150 nan 0.000 0.742 288 C N -1.376 117.912 119.300 -0.019 0.000 2.974 288 C HA 0.570 5.028 4.460 -0.003 0.000 0.282 288 C C 1.965 177.052 174.990 0.161 0.000 1.292 288 C CA 0.408 59.388 59.018 -0.065 0.000 1.710 288 C CB -0.608 27.034 27.740 -0.164 0.000 2.036 288 C HN 2.290 nan 8.230 nan 0.000 0.629 289 G N 1.273 110.223 108.800 0.251 0.000 2.143 289 G HA2 -0.192 3.767 3.960 -0.003 0.000 0.175 289 G HA3 -0.192 3.767 3.960 -0.003 0.000 0.175 289 G C 0.804 175.966 174.900 0.437 0.000 1.004 289 G CA 0.213 45.518 45.100 0.341 0.000 0.671 289 G HN 0.472 nan 8.290 nan 0.000 0.512 290 K N -0.341 120.291 120.400 0.388 0.000 2.026 290 K HA -0.065 4.253 4.320 -0.003 0.000 0.208 290 K C 2.583 179.255 176.600 0.120 0.000 1.048 290 K CA 1.915 58.335 56.287 0.223 0.000 0.929 290 K CB -0.245 32.279 32.500 0.041 0.000 0.713 290 K HN 0.324 nan 8.250 nan 0.000 0.439 291 T N 1.305 115.910 114.554 0.085 0.000 2.821 291 T HA -0.082 4.267 4.350 -0.003 0.000 0.267 291 T C 1.548 176.264 174.700 0.027 0.000 1.046 291 T CA 0.980 63.085 62.100 0.008 0.000 1.139 291 T CB -0.203 68.662 68.868 -0.005 0.000 0.871 291 T HN 0.254 nan 8.240 nan 0.000 0.454 292 N N 0.970 119.733 118.700 0.105 0.000 2.120 292 N HA -0.070 4.669 4.740 -0.003 0.000 0.188 292 N C 1.813 177.376 175.510 0.089 0.000 1.024 292 N CA 0.951 54.071 53.050 0.117 0.000 0.852 292 N CB -0.225 38.376 38.487 0.190 0.000 1.003 292 N HN 0.223 nan 8.380 nan 0.000 0.424 293 L N 1.367 122.676 121.223 0.143 0.000 2.095 293 L HA 0.090 4.428 4.340 -0.003 0.000 0.204 293 L C 2.231 179.141 176.870 0.065 0.000 1.080 293 L CA 1.304 56.226 54.840 0.136 0.000 0.759 293 L CB -0.878 41.377 42.059 0.326 0.000 0.914 293 L HN 0.017 nan 8.230 nan 0.000 0.439 294 A N 0.343 123.184 122.820 0.036 0.000 1.978 294 A HA -0.152 4.166 4.320 -0.003 0.000 0.220 294 A C 1.846 179.403 177.584 -0.045 0.000 1.170 294 A CA 1.978 54.011 52.037 -0.007 0.000 0.636 294 A CB -0.687 18.290 19.000 -0.037 0.000 0.810 294 A HN 0.643 nan 8.150 nan 0.000 0.448 295 M N -1.941 117.614 119.600 -0.075 0.000 2.869 295 M HA 0.468 4.947 4.480 -0.003 0.000 0.353 295 M C 0.165 176.438 176.300 -0.046 0.000 1.224 295 M CA -0.294 54.953 55.300 -0.089 0.000 0.917 295 M CB 0.015 32.505 32.600 -0.184 0.000 1.322 295 M HN 0.256 nan 8.290 nan 0.000 0.516 296 M N 2.846 122.436 119.600 -0.017 0.000 2.245 296 M HA 0.035 4.513 4.480 -0.003 0.000 0.335 296 M C -0.535 175.755 176.300 -0.017 0.000 1.155 296 M CA 0.950 56.241 55.300 -0.014 0.000 1.055 296 M CB 0.437 33.027 32.600 -0.016 0.000 1.670 296 M HN 0.499 nan 8.290 nan 0.000 0.447 297 N N 6.737 125.423 118.700 -0.023 0.000 2.527 297 N HA 0.469 5.207 4.740 -0.003 0.000 0.236 297 N C -2.627 172.867 175.510 -0.028 0.000 0.999 297 N CA -1.718 51.319 53.050 -0.022 0.000 0.935 297 N CB 0.915 39.384 38.487 -0.030 0.000 1.132 297 N HN 0.312 nan 8.380 nan 0.000 0.511 298 P HA 0.101 nan 4.420 nan 0.000 0.276 298 P C 0.360 177.637 177.300 -0.039 0.000 1.230 298 P CA -0.216 62.861 63.100 -0.039 0.000 0.776 298 P CB 1.230 32.928 31.700 -0.004 0.000 0.888 299 S N 3.123 118.777 115.700 -0.076 0.000 2.436 299 S HA -0.013 4.455 4.470 -0.003 0.000 0.228 299 S C 1.010 175.583 174.600 -0.046 0.000 1.014 299 S CA 0.140 58.298 58.200 -0.069 0.000 0.950 299 S CB -0.717 62.420 63.200 -0.105 0.000 0.784 299 S HN 0.361 nan 8.310 nan 0.000 0.504 300 L N 3.026 124.208 121.223 -0.069 0.000 2.462 300 L HA 0.298 4.637 4.340 -0.003 0.000 0.272 300 L C -2.418 174.536 176.870 0.140 0.000 1.166 300 L CA -1.838 52.991 54.840 -0.018 0.000 0.880 300 L CB 0.025 41.953 42.059 -0.219 0.000 1.142 300 L HN 0.081 nan 8.230 nan 0.000 0.473 301 P HA 0.079 nan 4.420 nan 0.000 0.268 301 P C 0.770 178.175 177.300 0.175 0.000 1.204 301 P CA 0.449 63.621 63.100 0.120 0.000 0.768 301 P CB 0.919 32.661 31.700 0.070 0.000 0.842 302 G N 0.196 109.048 108.800 0.086 0.000 2.199 302 G HA2 -0.225 3.733 3.960 -0.003 0.000 0.254 302 G HA3 -0.225 3.733 3.960 -0.003 0.000 0.254 302 G C -0.367 174.476 174.900 -0.095 0.000 0.982 302 G CA -0.529 44.557 45.100 -0.023 0.000 0.632 302 G HN 0.385 nan 8.290 nan 0.000 0.529 303 W N 0.597 121.852 121.300 -0.074 0.000 2.436 303 W HA 0.745 5.404 4.660 -0.002 0.000 0.347 303 W C 0.553 177.032 176.519 -0.067 0.000 1.136 303 W CA -0.533 56.756 57.345 -0.094 0.000 1.286 303 W CB 1.121 30.518 29.460 -0.105 0.000 1.253 303 W HN 0.135 nan 8.180 nan 0.000 0.617 304 K N 1.025 121.525 120.400 0.167 0.000 2.464 304 K HA 0.718 5.036 4.320 -0.003 0.000 0.253 304 K C -1.895 174.766 176.600 0.103 0.000 0.933 304 K CA -0.630 55.714 56.287 0.094 0.000 0.801 304 K CB 1.934 34.451 32.500 0.029 0.000 1.271 304 K HN 0.320 nan 8.250 nan 0.000 0.430 305 V N 2.710 122.665 119.914 0.068 0.000 2.735 305 V HA 0.454 4.573 4.120 -0.003 0.000 0.310 305 V C -1.040 175.074 176.094 0.033 0.000 1.061 305 V CA -0.713 61.618 62.300 0.053 0.000 0.913 305 V CB 1.960 33.810 31.823 0.044 0.000 1.005 305 V HN 0.863 nan 8.190 nan 0.000 0.428 306 E N 1.509 121.728 120.200 0.032 0.000 2.293 306 E HA 0.444 4.792 4.350 -0.003 0.000 0.270 306 E C -1.496 175.148 176.600 0.074 0.000 0.879 306 E CA -0.536 55.892 56.400 0.047 0.000 0.756 306 E CB 2.424 32.160 29.700 0.061 0.000 1.208 306 E HN 0.716 nan 8.360 nan 0.000 0.428 307 C N 3.277 122.618 119.300 0.069 0.000 2.307 307 C HA 0.356 4.814 4.460 -0.003 0.000 0.340 307 C C 1.345 176.431 174.990 0.161 0.000 1.275 307 C CA -0.297 58.770 59.018 0.082 0.000 1.811 307 C CB -0.311 27.428 27.740 -0.001 0.000 2.372 307 C HN 0.712 nan 8.230 nan 0.000 0.531 308 V N 5.304 125.352 119.914 0.223 0.000 2.575 308 V HA 0.381 4.499 4.120 -0.003 0.000 0.242 308 V C 1.427 177.690 176.094 0.282 0.000 1.045 308 V CA 1.485 63.961 62.300 0.293 0.000 1.065 308 V CB -0.208 31.787 31.823 0.287 0.000 0.717 308 V HN 1.072 nan 8.190 nan 0.000 0.467 309 G N -0.182 108.760 108.800 0.236 0.000 2.673 309 G HA2 0.458 4.417 3.960 -0.003 0.000 0.292 309 G HA3 0.458 4.417 3.960 -0.003 0.000 0.292 309 G C -0.944 174.081 174.900 0.209 0.000 1.450 309 G CA 0.421 45.678 45.100 0.261 0.000 0.837 309 G HN 0.127 nan 8.290 nan 0.000 0.505 310 D N -1.247 119.306 120.400 0.254 0.000 2.469 310 D HA 0.190 4.828 4.640 -0.003 0.000 0.215 310 D C 0.368 176.727 176.300 0.098 0.000 1.154 310 D CA 0.206 54.277 54.000 0.117 0.000 0.832 310 D CB 1.323 42.135 40.800 0.021 0.000 1.008 310 D HN 0.337 nan 8.370 nan 0.000 0.506 311 D N -0.537 119.934 120.400 0.118 0.000 2.259 311 D HA 0.295 4.934 4.640 -0.003 0.000 0.301 311 D C -0.315 176.078 176.300 0.155 0.000 1.149 311 D CA 0.185 54.262 54.000 0.128 0.000 1.012 311 D CB 1.143 42.026 40.800 0.139 0.000 1.797 311 D HN 0.070 nan 8.370 nan 0.000 0.513 312 I N 1.259 121.888 120.570 0.099 0.000 2.498 312 I HA 0.694 4.862 4.170 -0.003 0.000 0.290 312 I C -1.026 175.135 176.117 0.074 0.000 1.032 312 I CA -1.047 60.311 61.300 0.096 0.000 1.073 312 I CB 2.217 40.222 38.000 0.009 0.000 1.251 312 I HN 0.032 nan 8.210 nan 0.000 0.426 313 A N 5.764 128.697 122.820 0.188 0.000 2.371 313 A HA 0.794 5.113 4.320 -0.003 0.000 0.311 313 A C -1.952 175.905 177.584 0.454 0.000 1.068 313 A CA -0.390 51.773 52.037 0.210 0.000 0.744 313 A CB 1.126 20.251 19.000 0.208 0.000 1.239 313 A HN 0.610 nan 8.150 nan 0.000 0.435 314 W N 1.659 123.075 121.300 0.193 0.000 2.475 314 W HA 0.719 5.377 4.660 -0.003 0.000 0.317 314 W C -0.379 176.245 176.519 0.174 0.000 1.046 314 W CA -1.161 56.356 57.345 0.286 0.000 1.215 314 W CB 1.329 30.937 29.460 0.248 0.000 1.335 314 W HN 0.515 nan 8.180 nan 0.000 0.471 315 M N 3.313 123.160 119.600 0.412 0.000 2.327 315 M HA 0.413 4.891 4.480 -0.003 0.000 0.298 315 M C -0.555 175.793 176.300 0.079 0.000 1.065 315 M CA -0.745 54.650 55.300 0.158 0.000 0.916 315 M CB 3.201 35.839 32.600 0.062 0.000 1.630 315 M HN 0.298 nan 8.290 nan 0.000 0.442 316 K N 2.527 122.902 120.400 -0.040 0.000 2.535 316 K HA 0.529 4.848 4.320 -0.003 0.000 0.251 316 K C -1.567 174.945 176.600 -0.146 0.000 0.942 316 K CA -0.527 55.714 56.287 -0.077 0.000 0.798 316 K CB 1.865 34.361 32.500 -0.007 0.000 1.267 316 K HN 0.536 nan 8.250 nan 0.000 0.434 317 F N 3.381 123.261 119.950 -0.116 0.000 2.607 317 F HA -0.065 4.460 4.527 -0.002 0.000 0.374 317 F C 1.298 177.063 175.800 -0.059 0.000 1.104 317 F CA 0.272 58.169 58.000 -0.172 0.000 1.296 317 F CB 0.395 39.100 39.000 -0.492 0.000 1.085 317 F HN 0.665 nan 8.300 nan 0.000 0.584 318 D N 2.181 122.699 120.400 0.197 0.000 2.511 318 D HA 0.345 4.984 4.640 -0.003 0.000 0.276 318 D C 0.881 177.260 176.300 0.132 0.000 1.220 318 D CA -0.281 53.800 54.000 0.136 0.000 1.077 318 D CB 0.217 41.090 40.800 0.123 0.000 1.126 318 D HN 0.417 nan 8.370 nan 0.000 0.583 319 A N -1.162 121.715 122.820 0.094 0.000 2.067 319 A HA -0.134 4.185 4.320 -0.003 0.000 0.219 319 A C 1.677 179.289 177.584 0.047 0.000 1.158 319 A CA 1.185 53.262 52.037 0.068 0.000 0.661 319 A CB -0.610 18.417 19.000 0.044 0.000 0.801 319 A HN 0.431 nan 8.150 nan 0.000 0.452 320 Q N -1.597 118.241 119.800 0.064 0.000 2.220 320 Q HA 0.373 4.712 4.340 -0.003 0.000 0.205 320 Q C 0.995 176.903 176.000 -0.154 0.000 0.865 320 Q CA 0.685 56.490 55.803 0.002 0.000 0.960 320 Q CB 0.456 29.257 28.738 0.106 0.000 1.097 320 Q HN 0.817 nan 8.270 nan 0.000 0.493 321 G N -0.207 108.544 108.800 -0.082 0.000 2.157 321 G HA2 -0.237 3.722 3.960 -0.003 0.000 0.248 321 G HA3 -0.237 3.722 3.960 -0.003 0.000 0.248 321 G C -0.200 174.650 174.900 -0.084 0.000 0.979 321 G CA -0.324 44.677 45.100 -0.165 0.000 0.650 321 G HN 0.418 nan 8.290 nan 0.000 0.529 322 H N -0.551 118.612 119.070 0.154 0.000 2.610 322 H HA 0.399 4.953 4.556 -0.003 0.000 0.336 322 H C 0.256 175.678 175.328 0.158 0.000 1.087 322 H CA -0.385 55.752 56.048 0.148 0.000 1.405 322 H CB 1.783 31.589 29.762 0.073 0.000 1.460 322 H HN 0.181 nan 8.280 nan 0.000 0.538 323 L N 4.986 126.317 121.223 0.179 0.000 2.342 323 L HA 0.128 4.466 4.340 -0.003 0.000 0.285 323 L C 0.150 177.009 176.870 -0.019 0.000 1.095 323 L CA -0.038 54.735 54.840 -0.112 0.000 0.843 323 L CB -0.171 41.775 42.059 -0.190 0.000 1.201 323 L HN 0.364 nan 8.230 nan 0.000 0.445 324 R N 4.331 124.812 120.500 -0.031 0.000 2.368 324 R HA 0.718 5.057 4.340 -0.003 0.000 0.302 324 R C -0.624 175.666 176.300 -0.017 0.000 1.002 324 R CA -0.481 55.607 56.100 -0.020 0.000 0.929 324 R CB 1.582 31.872 30.300 -0.015 0.000 1.073 324 R HN 0.708 nan 8.270 nan 0.000 0.464 325 A N 3.999 126.809 122.820 -0.017 0.000 2.337 325 A HA 0.714 5.033 4.320 -0.003 0.000 0.329 325 A C -0.054 177.534 177.584 0.006 0.000 1.146 325 A CA -0.786 51.270 52.037 0.032 0.000 0.800 325 A CB 0.727 19.761 19.000 0.057 0.000 1.220 325 A HN 0.767 nan 8.150 nan 0.000 0.472 326 I N -0.683 119.918 120.570 0.050 0.000 2.892 326 I HA 0.611 4.779 4.170 -0.003 0.000 0.306 326 I C -0.531 175.568 176.117 -0.031 0.000 1.078 326 I CA -1.050 60.245 61.300 -0.009 0.000 1.032 326 I CB 2.204 40.178 38.000 -0.043 0.000 1.229 326 I HN 0.457 nan 8.210 nan 0.000 0.435 327 N N 4.800 123.474 118.700 -0.044 0.000 2.420 327 N HA 0.416 5.155 4.740 -0.003 0.000 0.249 327 N C -1.913 173.457 175.510 -0.234 0.000 1.033 327 N CA -2.595 50.413 53.050 -0.069 0.000 0.944 327 N CB 1.179 39.734 38.487 0.113 0.000 1.113 327 N HN 0.480 nan 8.380 nan 0.000 0.502 328 P HA 0.062 nan 4.420 nan 0.000 0.249 328 P C -0.433 176.619 177.300 -0.413 0.000 1.229 328 P CA 0.558 63.229 63.100 -0.714 0.000 0.788 328 P CB 0.582 31.311 31.700 -1.617 0.000 1.072 329 E N -0.019 120.037 120.200 -0.240 0.000 2.267 329 E HA 0.200 4.549 4.350 -0.003 0.000 0.258 329 E C 0.146 176.729 176.600 -0.028 0.000 1.074 329 E CA -0.522 55.785 56.400 -0.155 0.000 0.915 329 E CB 0.465 30.084 29.700 -0.135 0.000 1.186 329 E HN -0.162 nan 8.360 nan 0.000 0.439 330 N N -0.876 117.795 118.700 -0.047 0.000 2.177 330 N HA 0.189 4.928 4.740 -0.003 0.000 0.218 330 N C -0.739 174.690 175.510 -0.135 0.000 1.182 330 N CA 0.011 53.098 53.050 0.062 0.000 0.882 330 N CB 1.187 39.686 38.487 0.019 0.000 1.052 330 N HN 0.503 nan 8.380 nan 0.000 0.519 331 G N -1.134 107.471 108.800 -0.324 0.000 2.606 331 G HA2 0.473 4.431 3.960 -0.003 0.000 0.300 331 G HA3 0.473 4.431 3.960 -0.003 0.000 0.300 331 G C -1.806 172.748 174.900 -0.576 0.000 1.360 331 G CA -0.723 44.073 45.100 -0.506 0.000 0.783 331 G HN 0.023 nan 8.290 nan 0.000 0.484 332 F N -0.042 119.917 119.950 0.016 0.000 2.467 332 F HA 0.539 5.064 4.527 -0.003 0.000 0.336 332 F C -0.724 175.101 175.800 0.043 0.000 1.123 332 F CA -0.688 57.339 58.000 0.045 0.000 0.964 332 F CB 2.477 41.548 39.000 0.118 0.000 1.136 332 F HN 0.307 nan 8.300 nan 0.000 0.447 333 F N 3.319 123.249 119.950 -0.033 0.000 2.319 333 F HA 0.644 5.169 4.527 -0.003 0.000 0.356 333 F C 0.213 175.785 175.800 -0.379 0.000 1.100 333 F CA -0.901 56.971 58.000 -0.212 0.000 1.220 333 F CB 0.200 39.102 39.000 -0.164 0.000 1.506 333 F HN 0.436 nan 8.300 nan 0.000 0.512 334 G N 3.170 111.321 108.800 -1.081 0.000 2.389 334 G HA2 0.490 4.449 3.960 -0.003 0.000 0.328 334 G HA3 0.490 4.449 3.960 -0.003 0.000 0.328 334 G C -1.105 173.045 174.900 -1.249 0.000 1.133 334 G CA -0.715 43.630 45.100 -1.258 0.000 0.891 334 G HN 0.277 nan 8.290 nan 0.000 0.485 335 V N 1.837 121.376 119.914 -0.626 0.000 2.529 335 V HA 0.240 4.359 4.120 -0.003 0.000 0.292 335 V C 1.455 177.296 176.094 -0.421 0.000 1.028 335 V CA 0.704 62.749 62.300 -0.426 0.000 1.074 335 V CB 0.755 32.446 31.823 -0.220 0.000 0.958 335 V HN 0.983 nan 8.190 nan 0.000 0.481 336 A N 7.867 130.392 122.820 -0.491 0.000 1.874 336 A HA 0.186 4.504 4.320 -0.003 0.000 0.214 336 A C -1.357 175.540 177.584 -1.146 0.000 1.189 336 A CA 0.587 52.135 52.037 -0.815 0.000 0.615 336 A CB -1.004 17.411 19.000 -0.975 0.000 0.830 336 A HN 0.711 nan 8.150 nan 0.000 0.443 337 P HA 0.296 nan 4.420 nan 0.000 0.268 337 P C 0.844 178.030 177.300 -0.189 0.000 1.205 337 P CA 1.712 64.564 63.100 -0.414 0.000 0.771 337 P CB 0.629 32.228 31.700 -0.168 0.000 0.858 338 G N 1.482 110.296 108.800 0.023 0.000 2.225 338 G HA2 -0.224 3.734 3.960 -0.003 0.000 0.254 338 G HA3 -0.224 3.734 3.960 -0.003 0.000 0.254 338 G C 0.248 175.205 174.900 0.094 0.000 0.988 338 G CA 0.122 45.267 45.100 0.076 0.000 0.625 338 G HN 0.596 nan 8.290 nan 0.000 0.527 339 T N 1.965 116.585 114.554 0.110 0.000 2.761 339 T HA 0.579 4.927 4.350 -0.003 0.000 0.296 339 T C 0.401 175.277 174.700 0.294 0.000 0.934 339 T CA 0.756 62.961 62.100 0.176 0.000 1.091 339 T CB 1.321 70.266 68.868 0.128 0.000 0.896 339 T HN 1.387 nan 8.240 nan 0.000 0.515 340 S N 1.646 117.399 115.700 0.089 0.000 2.638 340 S HA 0.442 4.910 4.470 -0.003 0.000 0.274 340 S C 0.977 175.552 174.600 -0.042 0.000 1.157 340 S CA -0.890 57.318 58.200 0.014 0.000 0.826 340 S CB 0.936 64.105 63.200 -0.052 0.000 1.139 340 S HN 0.188 nan 8.310 nan 0.000 0.474 341 V N 1.855 121.733 119.914 -0.059 0.000 2.392 341 V HA -0.176 3.943 4.120 -0.003 0.000 0.249 341 V C 2.486 178.522 176.094 -0.096 0.000 1.059 341 V CA 2.179 64.438 62.300 -0.068 0.000 1.051 341 V CB -0.984 30.802 31.823 -0.062 0.000 0.658 341 V HN 0.859 nan 8.190 nan 0.000 0.455 342 K N 0.176 120.500 120.400 -0.127 0.000 2.062 342 K HA -0.116 4.202 4.320 -0.003 0.000 0.205 342 K C 2.231 178.672 176.600 -0.265 0.000 1.051 342 K CA 1.855 58.036 56.287 -0.177 0.000 0.941 342 K CB -0.416 31.969 32.500 -0.191 0.000 0.719 342 K HN 0.696 nan 8.250 nan 0.000 0.440 343 T N -1.585 112.772 114.554 -0.329 0.000 2.978 343 T HA -0.011 4.337 4.350 -0.003 0.000 0.262 343 T C 0.848 175.449 174.700 -0.165 0.000 1.063 343 T CA 0.515 62.318 62.100 -0.495 0.000 1.140 343 T CB 0.107 68.609 68.868 -0.610 0.000 0.886 343 T HN -0.054 nan 8.240 nan 0.000 0.470 344 N N 1.302 119.948 118.700 -0.089 0.000 2.824 344 N HA 0.254 4.993 4.740 -0.003 0.000 0.224 344 N C -2.642 172.839 175.510 -0.048 0.000 1.418 344 N CA -1.603 51.427 53.050 -0.033 0.000 0.743 344 N CB 1.715 40.208 38.487 0.009 0.000 1.395 344 N HN 0.004 nan 8.380 nan 0.000 0.548 345 P HA -0.023 nan 4.420 nan 0.000 0.221 345 P C 0.760 178.026 177.300 -0.057 0.000 1.150 345 P CA 0.861 63.928 63.100 -0.055 0.000 0.800 345 P CB 0.637 32.305 31.700 -0.053 0.000 0.787 346 N N 0.319 118.982 118.700 -0.060 0.000 2.270 346 N HA -0.060 4.679 4.740 -0.003 0.000 0.181 346 N C 1.893 177.343 175.510 -0.099 0.000 1.016 346 N CA 1.341 54.349 53.050 -0.070 0.000 0.870 346 N CB -0.747 37.699 38.487 -0.069 0.000 0.979 346 N HN 0.096 nan 8.380 nan 0.000 0.431 347 A N 1.671 124.423 122.820 -0.114 0.000 1.898 347 A HA -0.061 4.258 4.320 -0.003 0.000 0.216 347 A C 2.176 179.637 177.584 -0.205 0.000 1.181 347 A CA 0.788 52.722 52.037 -0.173 0.000 0.620 347 A CB -0.420 18.508 19.000 -0.120 0.000 0.819 347 A HN 0.104 nan 8.150 nan 0.000 0.442 348 I N -0.117 120.382 120.570 -0.118 0.000 2.226 348 I HA -0.236 3.932 4.170 -0.003 0.000 0.245 348 I C 2.293 178.352 176.117 -0.096 0.000 1.100 348 I CA 1.687 62.934 61.300 -0.089 0.000 1.374 348 I CB -1.031 36.945 38.000 -0.040 0.000 1.057 348 I HN 0.390 nan 8.210 nan 0.000 0.413 349 K N 0.281 120.634 120.400 -0.078 0.000 2.057 349 K HA -0.145 4.173 4.320 -0.003 0.000 0.207 349 K C 2.041 178.599 176.600 -0.069 0.000 1.049 349 K CA 1.919 58.171 56.287 -0.059 0.000 0.931 349 K CB -0.275 32.200 32.500 -0.043 0.000 0.714 349 K HN 0.280 nan 8.250 nan 0.000 0.440 350 T N 2.098 116.599 114.554 -0.089 0.000 2.720 350 T HA -0.138 4.210 4.350 -0.003 0.000 0.268 350 T C 1.705 176.341 174.700 -0.106 0.000 1.037 350 T CA 1.546 63.602 62.100 -0.072 0.000 1.144 350 T CB -0.306 68.532 68.868 -0.049 0.000 0.864 350 T HN 0.411 nan 8.240 nan 0.000 0.444 351 I N -0.887 119.568 120.570 -0.192 0.000 3.749 351 I HA 0.186 4.355 4.170 -0.003 0.000 0.314 351 I C 1.682 177.722 176.117 -0.129 0.000 1.267 351 I CA 0.115 61.286 61.300 -0.215 0.000 1.169 351 I CB -0.236 37.537 38.000 -0.378 0.000 1.009 351 I HN -0.059 nan 8.210 nan 0.000 0.444 352 Q N 2.124 121.863 119.800 -0.102 0.000 2.369 352 Q HA 0.121 4.460 4.340 -0.003 0.000 0.206 352 Q C 0.051 176.041 176.000 -0.017 0.000 0.963 352 Q CA 1.071 56.821 55.803 -0.087 0.000 0.894 352 Q CB 0.072 28.802 28.738 -0.013 0.000 0.965 352 Q HN 0.668 nan 8.270 nan 0.000 0.475 353 K N -0.112 120.290 120.400 0.004 0.000 2.509 353 K HA 0.285 4.604 4.320 -0.003 0.000 0.266 353 K C -0.393 176.241 176.600 0.058 0.000 0.987 353 K CA -0.918 55.404 56.287 0.059 0.000 0.868 353 K CB 1.402 33.936 32.500 0.058 0.000 1.421 353 K HN -0.193 nan 8.250 nan 0.000 0.444 354 N N 0.437 119.202 118.700 0.108 0.000 2.727 354 N HA -0.146 4.593 4.740 -0.003 0.000 0.249 354 N C -1.272 174.290 175.510 0.087 0.000 1.048 354 N CA 1.206 54.329 53.050 0.121 0.000 0.714 354 N CB -1.164 37.369 38.487 0.078 0.000 0.959 354 N HN 0.582 nan 8.380 nan 0.000 0.544 355 T N 0.658 115.267 114.554 0.093 0.000 2.841 355 T HA 0.648 4.996 4.350 -0.003 0.000 0.283 355 T C 0.666 175.368 174.700 0.002 0.000 1.000 355 T CA -0.476 61.588 62.100 -0.061 0.000 0.977 355 T CB 1.936 70.633 68.868 -0.285 0.000 0.979 355 T HN 0.056 nan 8.240 nan 0.000 0.446 356 I N 3.250 123.782 120.570 -0.064 0.000 2.336 356 I HA 0.459 4.627 4.170 -0.003 0.000 0.292 356 I C -0.838 175.250 176.117 -0.049 0.000 0.991 356 I CA -0.629 60.724 61.300 0.089 0.000 1.227 356 I CB 0.899 38.953 38.000 0.090 0.000 1.366 356 I HN 0.490 nan 8.210 nan 0.000 0.466 357 F N 3.133 123.242 119.950 0.264 0.000 2.470 357 F HA 0.556 5.082 4.527 -0.002 0.000 0.329 357 F C 0.394 176.334 175.800 0.232 0.000 1.072 357 F CA -0.524 57.614 58.000 0.230 0.000 0.989 357 F CB 2.074 41.224 39.000 0.250 0.000 1.193 357 F HN 0.210 nan 8.300 nan 0.000 0.481 358 T N 2.199 116.959 114.554 0.343 0.000 2.937 358 T HA 0.256 4.605 4.350 -0.003 0.000 0.297 358 T C -0.495 174.283 174.700 0.131 0.000 0.991 358 T CA -0.805 61.438 62.100 0.238 0.000 0.990 358 T CB 0.906 69.910 68.868 0.226 0.000 0.991 358 T HN 0.618 nan 8.240 nan 0.000 0.440 359 N N 0.226 119.005 118.700 0.133 0.000 2.782 359 N HA -0.140 4.599 4.740 -0.003 0.000 0.251 359 N C 0.149 175.736 175.510 0.128 0.000 1.101 359 N CA 1.185 54.313 53.050 0.130 0.000 0.764 359 N CB -1.784 36.638 38.487 -0.108 0.000 1.122 359 N HN 0.672 nan 8.380 nan 0.000 0.561 360 V N -3.249 116.789 119.914 0.206 0.000 3.262 360 V HA 0.925 5.044 4.120 -0.003 0.000 0.313 360 V C 1.007 177.237 176.094 0.226 0.000 1.070 360 V CA -0.472 61.966 62.300 0.230 0.000 1.049 360 V CB 1.538 33.581 31.823 0.365 0.000 1.157 360 V HN 0.263 nan 8.190 nan 0.000 0.454 361 A N 0.628 123.557 122.820 0.181 0.000 2.287 361 A HA 0.648 4.966 4.320 -0.003 0.000 0.273 361 A C 0.027 177.655 177.584 0.074 0.000 1.091 361 A CA -0.385 51.715 52.037 0.104 0.000 0.817 361 A CB 0.541 19.540 19.000 -0.002 0.000 1.069 361 A HN 1.068 nan 8.150 nan 0.000 0.492 362 E N -0.061 120.161 120.200 0.036 0.000 2.256 362 E HA 0.462 4.811 4.350 -0.003 0.000 0.268 362 E C -0.447 176.129 176.600 -0.039 0.000 0.877 362 E CA -0.556 55.847 56.400 0.006 0.000 0.757 362 E CB 1.398 31.114 29.700 0.027 0.000 1.183 362 E HN 0.799 nan 8.360 nan 0.000 0.418 363 T N 0.613 115.121 114.554 -0.077 0.000 2.874 363 T HA 0.132 4.481 4.350 -0.003 0.000 0.281 363 T C 1.302 175.946 174.700 -0.093 0.000 0.994 363 T CA -0.084 61.943 62.100 -0.122 0.000 1.015 363 T CB 1.418 70.185 68.868 -0.169 0.000 1.028 363 T HN 0.432 nan 8.240 nan 0.000 0.523 364 S N 0.047 115.694 115.700 -0.090 0.000 2.500 364 S HA -0.114 4.354 4.470 -0.003 0.000 0.239 364 S C 1.035 175.585 174.600 -0.084 0.000 0.989 364 S CA 0.690 58.848 58.200 -0.071 0.000 0.951 364 S CB -0.627 62.537 63.200 -0.060 0.000 0.759 364 S HN 0.908 nan 8.310 nan 0.000 0.523 365 D N 0.580 120.916 120.400 -0.107 0.000 2.358 365 D HA 0.267 4.905 4.640 -0.003 0.000 0.224 365 D C 1.128 177.329 176.300 -0.165 0.000 1.123 365 D CA 0.211 54.136 54.000 -0.124 0.000 0.833 365 D CB -0.741 39.981 40.800 -0.131 0.000 0.946 365 D HN 0.462 nan 8.370 nan 0.000 0.505 366 G N -0.438 108.276 108.800 -0.143 0.000 2.221 366 G HA2 -0.118 3.840 3.960 -0.003 0.000 0.265 366 G HA3 -0.118 3.840 3.960 -0.003 0.000 0.265 366 G C 0.518 175.266 174.900 -0.252 0.000 1.041 366 G CA -0.022 44.980 45.100 -0.162 0.000 0.807 366 G HN 0.786 nan 8.290 nan 0.000 0.502 367 G N -1.695 106.974 108.800 -0.218 0.000 2.521 367 G HA2 0.905 4.863 3.960 -0.003 0.000 0.323 367 G HA3 0.905 4.863 3.960 -0.003 0.000 0.323 367 G C 0.334 175.226 174.900 -0.013 0.000 1.211 367 G CA 0.090 45.082 45.100 -0.180 0.000 0.979 367 G HN 1.454 nan 8.290 nan 0.000 0.490 368 V N -2.625 117.302 119.914 0.022 0.000 3.096 368 V HA 0.853 4.972 4.120 -0.003 0.000 0.319 368 V C -0.824 175.158 176.094 -0.188 0.000 1.082 368 V CA -1.150 61.053 62.300 -0.162 0.000 1.022 368 V CB 1.567 33.113 31.823 -0.463 0.000 1.103 368 V HN 0.704 nan 8.190 nan 0.000 0.455 369 Y N 0.831 120.898 120.300 -0.389 0.000 2.592 369 Y HA 0.716 5.265 4.550 -0.003 0.000 0.334 369 Y C -1.557 174.192 175.900 -0.251 0.000 1.136 369 Y CA -0.952 56.843 58.100 -0.509 0.000 1.042 369 Y CB 2.157 40.435 38.460 -0.303 0.000 1.325 369 Y HN 1.107 nan 8.280 nan 0.000 0.457 370 W N 0.987 122.073 121.300 -0.357 0.000 3.057 370 W HA 0.605 5.263 4.660 -0.003 0.000 0.328 370 W C -1.559 174.794 176.519 -0.277 0.000 1.232 370 W CA -1.078 56.122 57.345 -0.241 0.000 1.187 370 W CB 0.123 29.491 29.460 -0.153 0.000 1.417 370 W HN 0.374 nan 8.180 nan 0.000 0.569 371 E N 1.007 121.298 120.200 0.151 0.000 2.502 371 E HA 0.384 4.732 4.350 -0.003 0.000 0.261 371 E C 1.190 177.900 176.600 0.184 0.000 0.974 371 E CA 2.425 58.890 56.400 0.107 0.000 0.936 371 E CB 0.215 29.968 29.700 0.088 0.000 0.926 371 E HN 1.230 nan 8.360 nan 0.000 0.459 372 G N 2.923 111.777 108.800 0.090 0.000 2.159 372 G HA2 -0.337 3.621 3.960 -0.003 0.000 0.256 372 G HA3 -0.337 3.621 3.960 -0.003 0.000 0.256 372 G C 0.858 175.797 174.900 0.065 0.000 0.977 372 G CA 0.320 45.472 45.100 0.088 0.000 0.652 372 G HN 0.616 nan 8.290 nan 0.000 0.531 373 I N 0.142 120.652 120.570 -0.099 0.000 2.614 373 I HA 0.050 4.219 4.170 -0.003 0.000 0.258 373 I C 1.310 177.286 176.117 -0.234 0.000 1.189 373 I CA 1.471 62.583 61.300 -0.313 0.000 1.462 373 I CB 0.010 37.365 38.000 -1.076 0.000 1.092 373 I HN 0.245 nan 8.210 nan 0.000 0.442 374 D N 2.492 122.786 120.400 -0.177 0.000 2.699 374 D HA -0.260 4.378 4.640 -0.003 0.000 0.239 374 D C -0.144 176.099 176.300 -0.095 0.000 1.136 374 D CA 0.820 54.763 54.000 -0.096 0.000 0.668 374 D CB -1.020 39.733 40.800 -0.078 0.000 1.060 374 D HN 0.612 nan 8.370 nan 0.000 0.429 375 E N 0.265 120.403 120.200 -0.104 0.000 2.373 375 E HA 0.377 4.726 4.350 -0.003 0.000 0.251 375 E C -2.459 174.195 176.600 0.089 0.000 0.923 375 E CA -1.896 54.483 56.400 -0.034 0.000 0.798 375 E CB 1.208 30.858 29.700 -0.083 0.000 1.303 375 E HN 0.056 nan 8.360 nan 0.000 0.412 376 P HA 0.014 nan 4.420 nan 0.000 0.266 376 P C -0.649 176.684 177.300 0.055 0.000 1.195 376 P CA 0.069 63.212 63.100 0.071 0.000 0.768 376 P CB 0.549 32.268 31.700 0.031 0.000 0.838 377 L N 1.710 122.949 121.223 0.026 0.000 2.417 377 L HA 0.395 4.734 4.340 -0.003 0.000 0.268 377 L C 1.040 177.889 176.870 -0.036 0.000 1.158 377 L CA -0.706 54.109 54.840 -0.041 0.000 0.819 377 L CB 0.394 42.382 42.059 -0.119 0.000 1.112 377 L HN 0.427 nan 8.230 nan 0.000 0.458 378 A N 1.868 124.660 122.820 -0.046 0.000 2.346 378 A HA 0.307 4.625 4.320 -0.003 0.000 0.252 378 A C 0.455 178.013 177.584 -0.043 0.000 1.089 378 A CA -0.215 51.798 52.037 -0.040 0.000 0.797 378 A CB 0.287 19.261 19.000 -0.044 0.000 1.047 378 A HN 0.788 nan 8.150 nan 0.000 0.494 379 S N 0.199 115.878 115.700 -0.035 0.000 2.546 379 S HA 0.399 4.867 4.470 -0.003 0.000 0.290 379 S C 1.233 175.810 174.600 -0.039 0.000 1.290 379 S CA 0.486 58.666 58.200 -0.033 0.000 1.069 379 S CB 0.079 63.263 63.200 -0.027 0.000 0.846 379 S HN 2.621 nan 8.310 nan 0.000 0.495 380 G N 1.900 110.676 108.800 -0.039 0.000 2.234 380 G HA2 -0.254 3.704 3.960 -0.003 0.000 0.260 380 G HA3 -0.254 3.704 3.960 -0.003 0.000 0.260 380 G C 0.128 174.998 174.900 -0.050 0.000 0.987 380 G CA 0.037 45.113 45.100 -0.040 0.000 0.625 380 G HN 1.294 nan 8.290 nan 0.000 0.532 381 V N 2.632 122.508 119.914 -0.062 0.000 2.530 381 V HA 0.590 4.709 4.120 -0.003 0.000 0.282 381 V C 0.993 177.034 176.094 -0.089 0.000 1.048 381 V CA 0.600 62.850 62.300 -0.082 0.000 0.997 381 V CB 1.114 32.875 31.823 -0.103 0.000 0.987 381 V HN 0.769 nan 8.190 nan 0.000 0.477 382 T N 3.036 117.542 114.554 -0.081 0.000 2.940 382 T HA 0.810 5.159 4.350 -0.003 0.000 0.288 382 T C -0.636 174.021 174.700 -0.072 0.000 1.045 382 T CA -0.792 61.272 62.100 -0.060 0.000 1.018 382 T CB 1.889 70.741 68.868 -0.027 0.000 1.151 382 T HN 0.290 nan 8.240 nan 0.000 0.529 383 I N 0.928 121.493 120.570 -0.008 0.000 2.474 383 I HA 0.395 4.564 4.170 -0.003 0.000 0.294 383 I C -0.177 175.992 176.117 0.087 0.000 1.005 383 I CA -0.769 60.532 61.300 0.001 0.000 1.113 383 I CB 2.361 40.388 38.000 0.045 0.000 1.289 383 I HN 0.659 nan 8.210 nan 0.000 0.436 384 T N 4.236 118.816 114.554 0.043 0.000 2.758 384 T HA 0.273 4.621 4.350 -0.003 0.000 0.285 384 T C 0.225 174.959 174.700 0.057 0.000 0.981 384 T CA -0.579 61.560 62.100 0.067 0.000 0.965 384 T CB 1.126 70.017 68.868 0.039 0.000 0.927 384 T HN 0.754 nan 8.240 nan 0.000 0.448 385 S N 3.834 119.582 115.700 0.079 0.000 2.596 385 S HA 0.103 4.571 4.470 -0.003 0.000 0.260 385 S C 1.532 176.177 174.600 0.076 0.000 1.336 385 S CA -0.864 57.353 58.200 0.028 0.000 0.993 385 S CB 0.325 63.555 63.200 0.049 0.000 0.923 385 S HN 0.921 nan 8.310 nan 0.000 0.567 386 W N 0.504 121.791 121.300 -0.021 0.000 2.721 386 W HA 0.131 4.790 4.660 -0.002 0.000 0.245 386 W C 0.160 176.689 176.519 0.017 0.000 1.276 386 W CA 0.191 57.541 57.345 0.010 0.000 1.342 386 W CB -0.725 28.749 29.460 0.022 0.000 1.135 386 W HN 0.525 nan 8.180 nan 0.000 0.654 387 K N 1.130 121.173 120.400 -0.595 0.000 2.410 387 K HA -0.046 4.273 4.320 -0.003 0.000 0.200 387 K C 0.278 176.740 176.600 -0.231 0.000 1.023 387 K CA -0.119 55.823 56.287 -0.574 0.000 1.149 387 K CB -0.558 31.571 32.500 -0.617 0.000 0.859 387 K HN -0.003 nan 8.250 nan 0.000 0.514 388 N N 1.808 120.442 118.700 -0.110 0.000 2.780 388 N HA -0.150 4.588 4.740 -0.003 0.000 0.248 388 N C -1.376 174.121 175.510 -0.022 0.000 1.102 388 N CA 0.810 53.838 53.050 -0.036 0.000 0.697 388 N CB -1.043 37.427 38.487 -0.028 0.000 1.028 388 N HN 0.329 nan 8.380 nan 0.000 0.554 389 K N -0.018 120.379 120.400 -0.005 0.000 2.375 389 K HA 0.375 4.694 4.320 -0.003 0.000 0.249 389 K C -0.162 176.490 176.600 0.087 0.000 0.942 389 K CA -0.941 55.363 56.287 0.029 0.000 0.806 389 K CB 1.667 34.182 32.500 0.025 0.000 1.227 389 K HN 0.107 nan 8.250 nan 0.000 0.430 390 E N 1.411 121.654 120.200 0.072 0.000 2.414 390 E HA -0.004 4.344 4.350 -0.003 0.000 0.263 390 E C -1.548 175.149 176.600 0.163 0.000 1.000 390 E CA 0.210 56.666 56.400 0.095 0.000 0.914 390 E CB 0.481 30.206 29.700 0.043 0.000 0.948 390 E HN 0.442 nan 8.360 nan 0.000 0.444 391 W N 4.037 125.329 121.300 -0.013 0.000 2.915 391 W HA 0.540 5.199 4.660 -0.002 0.000 0.337 391 W C -1.172 175.345 176.519 -0.003 0.000 1.102 391 W CA -0.375 56.972 57.345 0.004 0.000 1.224 391 W CB 1.377 30.856 29.460 0.032 0.000 1.416 391 W HN 0.633 nan 8.180 nan 0.000 0.503 392 S N 1.392 116.591 115.700 -0.834 0.000 2.661 392 S HA 0.415 4.883 4.470 -0.003 0.000 0.285 392 S C 0.298 173.878 174.600 -1.701 0.000 1.138 392 S CA -0.140 57.519 58.200 -0.901 0.000 0.855 392 S CB 1.403 64.341 63.200 -0.437 0.000 1.136 392 S HN 0.704 nan 8.310 nan 0.000 0.484 393 S N -0.013 115.034 115.700 -1.088 0.000 2.603 393 S HA -0.006 4.462 4.470 -0.003 0.000 0.229 393 S C 0.753 175.107 174.600 -0.410 0.000 0.972 393 S CA 0.651 58.417 58.200 -0.724 0.000 0.935 393 S CB -0.794 62.293 63.200 -0.188 0.000 0.769 393 S HN 0.842 nan 8.310 nan 0.000 0.536 394 E N 1.161 121.118 120.200 -0.405 0.000 2.479 394 E HA 0.066 4.415 4.350 -0.003 0.000 0.193 394 E C 0.299 176.772 176.600 -0.212 0.000 1.049 394 E CA 0.185 56.448 56.400 -0.229 0.000 0.870 394 E CB -0.108 29.488 29.700 -0.174 0.000 0.944 394 E HN 0.392 nan 8.360 nan 0.000 0.492 395 D N 0.905 121.113 120.400 -0.320 0.000 2.347 395 D HA -0.001 4.637 4.640 -0.003 0.000 0.215 395 D C 1.431 177.698 176.300 -0.055 0.000 0.976 395 D CA 0.998 54.881 54.000 -0.194 0.000 0.884 395 D CB 0.075 40.721 40.800 -0.256 0.000 0.915 395 D HN 0.351 nan 8.370 nan 0.000 0.526 396 G N 1.169 109.956 108.800 -0.021 0.000 2.143 396 G HA2 -0.281 3.677 3.960 -0.003 0.000 0.248 396 G HA3 -0.281 3.677 3.960 -0.003 0.000 0.248 396 G C -0.005 174.966 174.900 0.118 0.000 0.991 396 G CA 0.558 45.685 45.100 0.046 0.000 0.689 396 G HN 0.535 nan 8.290 nan 0.000 0.522 397 E N -0.630 119.700 120.200 0.215 0.000 2.372 397 E HA 0.656 5.004 4.350 -0.003 0.000 0.279 397 E C -3.148 173.755 176.600 0.505 0.000 0.946 397 E CA -2.377 54.201 56.400 0.297 0.000 0.769 397 E CB 2.348 32.211 29.700 0.272 0.000 1.230 397 E HN 0.082 nan 8.360 nan 0.000 0.442 398 P HA 0.037 nan 4.420 nan 0.000 0.274 398 P C 1.007 178.389 177.300 0.137 0.000 1.237 398 P CA -0.467 62.804 63.100 0.285 0.000 0.793 398 P CB 0.710 32.472 31.700 0.103 0.000 0.977 399 C N -0.579 118.462 119.300 -0.432 0.000 2.495 399 C HA 0.509 4.968 4.460 -0.003 0.000 0.275 399 C C 1.071 176.029 174.990 -0.054 0.000 1.392 399 C CA 0.203 58.709 59.018 -0.853 0.000 1.766 399 C CB -1.354 25.403 27.740 -1.638 0.000 1.933 399 C HN 0.606 nan 8.230 nan 0.000 0.519 400 A N 0.126 122.923 122.820 -0.039 0.000 2.374 400 A HA 0.568 4.887 4.320 -0.003 0.000 0.317 400 A C -0.370 176.947 177.584 -0.445 0.000 1.094 400 A CA -0.354 51.629 52.037 -0.090 0.000 0.765 400 A CB 0.137 19.154 19.000 0.029 0.000 1.268 400 A HN 0.582 nan 8.150 nan 0.000 0.438 401 H N 2.023 120.404 119.070 -1.148 0.000 2.897 401 H HA 0.076 4.630 4.556 -0.003 0.000 0.347 401 H C -1.764 173.246 175.328 -0.531 0.000 1.068 401 H CA -0.645 54.695 56.048 -1.180 0.000 1.426 401 H CB 1.209 30.031 29.762 -1.568 0.000 1.410 401 H HN 0.270 nan 8.280 nan 0.000 0.597 402 P HA -0.089 nan 4.420 nan 0.000 0.225 402 P C 0.583 177.742 177.300 -0.236 0.000 1.148 402 P CA 1.270 64.119 63.100 -0.419 0.000 0.779 402 P CB 0.274 31.739 31.700 -0.392 0.000 0.780 403 N N -1.122 117.541 118.700 -0.061 0.000 2.234 403 N HA 0.021 4.760 4.740 -0.003 0.000 0.227 403 N C -0.308 175.180 175.510 -0.036 0.000 1.151 403 N CA -0.197 52.856 53.050 0.004 0.000 0.865 403 N CB -0.071 38.453 38.487 0.062 0.000 1.066 403 N HN -0.077 nan 8.380 nan 0.000 0.515 404 S N -0.234 115.406 115.700 -0.100 0.000 2.569 404 S HA 0.282 4.750 4.470 -0.003 0.000 0.274 404 S C 0.193 174.657 174.600 -0.227 0.000 1.353 404 S CA -0.257 57.853 58.200 -0.150 0.000 1.023 404 S CB 1.072 64.183 63.200 -0.148 0.000 0.876 404 S HN 0.146 nan 8.310 nan 0.000 0.540 405 R N 0.183 120.545 120.500 -0.230 0.000 2.799 405 R HA 0.555 4.893 4.340 -0.003 0.000 0.270 405 R C -1.126 175.010 176.300 -0.274 0.000 1.010 405 R CA -0.680 55.126 56.100 -0.490 0.000 0.916 405 R CB 1.356 31.128 30.300 -0.879 0.000 1.228 405 R HN 0.784 nan 8.270 nan 0.000 0.469 406 F N -1.511 118.212 119.950 -0.378 0.000 2.556 406 F HA 0.743 5.269 4.527 -0.003 0.000 0.327 406 F C -0.284 175.302 175.800 -0.357 0.000 1.059 406 F CA -1.394 56.345 58.000 -0.435 0.000 0.953 406 F CB 1.321 40.014 39.000 -0.511 0.000 1.227 406 F HN 0.349 nan 8.300 nan 0.000 0.478 407 C N 2.381 121.658 119.300 -0.038 0.000 2.478 407 C HA 0.765 5.223 4.460 -0.003 0.000 0.334 407 C C -0.771 174.241 174.990 0.036 0.000 1.106 407 C CA 0.118 59.179 59.018 0.072 0.000 1.363 407 C CB -0.044 27.771 27.740 0.125 0.000 1.941 407 C HN 1.129 nan 8.230 nan 0.000 0.436 408 T N 6.393 121.011 114.554 0.107 0.000 2.909 408 T HA 0.661 5.010 4.350 -0.003 0.000 0.299 408 T C -3.008 171.674 174.700 -0.031 0.000 1.073 408 T CA -1.065 61.059 62.100 0.040 0.000 0.999 408 T CB 1.923 70.836 68.868 0.076 0.000 1.098 408 T HN 0.483 nan 8.240 nan 0.000 0.477 409 P HA 0.231 nan 4.420 nan 0.000 0.267 409 P C -0.008 177.140 177.300 -0.254 0.000 1.205 409 P CA -0.049 62.972 63.100 -0.131 0.000 0.765 409 P CB 0.516 32.183 31.700 -0.056 0.000 0.828 410 A N 3.301 125.811 122.820 -0.516 0.000 2.014 410 A HA -0.129 4.189 4.320 -0.003 0.000 0.218 410 A C 2.063 179.303 177.584 -0.573 0.000 1.163 410 A CA 1.762 53.249 52.037 -0.917 0.000 0.652 410 A CB -1.430 16.694 19.000 -1.461 0.000 0.808 410 A HN 0.571 nan 8.150 nan 0.000 0.449 411 S N -0.401 115.107 115.700 -0.320 0.000 2.469 411 S HA -0.202 4.267 4.470 -0.003 0.000 0.238 411 S C 1.576 176.137 174.600 -0.065 0.000 0.998 411 S CA 1.351 59.489 58.200 -0.103 0.000 0.957 411 S CB -0.436 62.826 63.200 0.103 0.000 0.764 411 S HN 0.696 nan 8.310 nan 0.000 0.514 412 Q N -0.193 119.569 119.800 -0.064 0.000 2.425 412 Q HA 0.204 4.542 4.340 -0.003 0.000 0.204 412 Q C 0.525 176.524 176.000 -0.002 0.000 0.933 412 Q CA -0.061 55.732 55.803 -0.017 0.000 0.939 412 Q CB 0.052 28.785 28.738 -0.009 0.000 1.044 412 Q HN 0.657 nan 8.270 nan 0.000 0.513 413 C N 2.669 121.977 119.300 0.013 0.000 2.629 413 C HA 0.148 4.607 4.460 -0.003 0.000 0.410 413 C C -1.038 173.945 174.990 -0.012 0.000 1.339 413 C CA -1.820 57.215 59.018 0.027 0.000 1.810 413 C CB 0.433 28.232 27.740 0.099 0.000 2.549 413 C HN 0.337 nan 8.230 nan 0.000 0.589 414 P HA -0.067 nan 4.420 nan 0.000 0.225 414 P C 0.545 177.844 177.300 -0.003 0.000 1.148 414 P CA 1.454 64.549 63.100 -0.008 0.000 0.779 414 P CB -0.234 31.459 31.700 -0.012 0.000 0.780 415 I N -4.516 116.048 120.570 -0.010 0.000 3.762 415 I HA 0.341 4.510 4.170 -0.003 0.000 0.333 415 I C 0.323 176.445 176.117 0.009 0.000 1.566 415 I CA -1.127 60.175 61.300 0.003 0.000 1.129 415 I CB -0.228 37.771 38.000 -0.002 0.000 1.218 415 I HN -0.321 nan 8.210 nan 0.000 0.456 416 I N 2.243 122.805 120.570 -0.014 0.000 2.683 416 I HA 0.041 4.209 4.170 -0.003 0.000 0.286 416 I C 0.485 176.636 176.117 0.056 0.000 1.175 416 I CA 0.542 61.807 61.300 -0.059 0.000 1.429 416 I CB 0.366 38.209 38.000 -0.262 0.000 1.371 416 I HN 0.323 nan 8.210 nan 0.000 0.569 417 D N 4.962 125.449 120.400 0.145 0.000 2.414 417 D HA 0.250 4.889 4.640 -0.003 0.000 0.242 417 D C 0.994 177.482 176.300 0.313 0.000 1.129 417 D CA 0.683 54.828 54.000 0.241 0.000 0.885 417 D CB 1.286 42.290 40.800 0.339 0.000 1.198 417 D HN 0.682 nan 8.370 nan 0.000 0.437 418 A N 3.143 126.107 122.820 0.240 0.000 2.067 418 A HA 0.057 4.376 4.320 -0.003 0.000 0.219 418 A C 1.674 179.374 177.584 0.193 0.000 1.158 418 A CA 1.385 53.549 52.037 0.212 0.000 0.661 418 A CB -0.304 18.779 19.000 0.139 0.000 0.801 418 A HN 0.569 nan 8.150 nan 0.000 0.452 419 A N -0.477 122.469 122.820 0.209 0.000 2.507 419 A HA 0.278 4.596 4.320 -0.003 0.000 0.270 419 A C 1.368 179.008 177.584 0.093 0.000 1.318 419 A CA 0.153 52.251 52.037 0.102 0.000 0.924 419 A CB -0.898 18.130 19.000 0.047 0.000 1.061 419 A HN 0.926 nan 8.150 nan 0.000 0.516 420 W N 0.457 121.778 121.300 0.035 0.000 2.468 420 W HA -0.028 4.631 4.660 -0.002 0.000 0.262 420 W C -0.049 176.455 176.519 -0.025 0.000 1.241 420 W CA 1.287 58.643 57.345 0.018 0.000 1.232 420 W CB -0.253 29.236 29.460 0.049 0.000 1.124 420 W HN 0.530 nan 8.180 nan 0.000 0.597 421 E N 0.766 120.574 120.200 -0.653 0.000 2.630 421 E HA 0.014 4.362 4.350 -0.003 0.000 0.218 421 E C 0.390 176.775 176.600 -0.359 0.000 0.977 421 E CA -0.131 55.837 56.400 -0.720 0.000 1.038 421 E CB 0.586 29.717 29.700 -0.948 0.000 1.051 421 E HN -0.046 nan 8.360 nan 0.000 0.487 422 S N 2.988 118.552 115.700 -0.227 0.000 2.525 422 S HA 0.040 4.508 4.470 -0.003 0.000 0.285 422 S C -1.274 173.242 174.600 -0.140 0.000 1.283 422 S CA -1.133 56.977 58.200 -0.150 0.000 1.072 422 S CB 0.692 63.831 63.200 -0.102 0.000 0.867 422 S HN 0.001 nan 8.310 nan 0.000 0.492 423 P HA 0.026 nan 4.420 nan 0.000 0.233 423 P C 0.288 177.538 177.300 -0.083 0.000 1.167 423 P CA 0.667 63.705 63.100 -0.103 0.000 0.770 423 P CB 0.095 31.740 31.700 -0.091 0.000 0.837 424 E N -0.209 119.945 120.200 -0.078 0.000 2.442 424 E HA 0.267 4.616 4.350 -0.003 0.000 0.195 424 E C 1.195 177.751 176.600 -0.073 0.000 1.030 424 E CA 0.506 56.868 56.400 -0.064 0.000 0.869 424 E CB -0.435 29.233 29.700 -0.053 0.000 0.857 424 E HN 0.226 nan 8.360 nan 0.000 0.505 425 G N 0.414 109.156 108.800 -0.095 0.000 2.860 425 G HA2 -0.195 3.764 3.960 -0.003 0.000 0.553 425 G HA3 -0.195 3.764 3.960 -0.003 0.000 0.553 425 G C -0.183 174.612 174.900 -0.175 0.000 1.439 425 G CA -0.429 44.604 45.100 -0.113 0.000 0.879 425 G HN 0.572 nan 8.290 nan 0.000 0.545 426 V N -2.424 117.334 119.914 -0.259 0.000 2.628 426 V HA 0.882 5.000 4.120 -0.003 0.000 0.306 426 V C -2.165 173.768 176.094 -0.269 0.000 1.045 426 V CA -1.995 60.022 62.300 -0.471 0.000 0.905 426 V CB 2.309 33.424 31.823 -1.179 0.000 0.997 426 V HN 0.923 nan 8.190 nan 0.000 0.436 427 P HA 0.355 nan 4.420 nan 0.000 0.282 427 P C -0.660 176.688 177.300 0.080 0.000 1.274 427 P CA -0.135 62.955 63.100 -0.017 0.000 0.770 427 P CB 1.024 32.683 31.700 -0.067 0.000 0.867 428 I N 4.255 124.885 120.570 0.101 0.000 2.396 428 I HA 0.120 4.288 4.170 -0.003 0.000 0.289 428 I C 1.464 177.679 176.117 0.164 0.000 1.056 428 I CA 0.128 61.517 61.300 0.148 0.000 1.365 428 I CB 0.187 38.264 38.000 0.128 0.000 1.407 428 I HN 0.430 nan 8.210 nan 0.000 0.509 429 E N 3.838 124.138 120.200 0.165 0.000 2.460 429 E HA 0.229 4.577 4.350 -0.003 0.000 0.200 429 E C 0.790 177.495 176.600 0.175 0.000 1.011 429 E CA -0.059 56.428 56.400 0.145 0.000 0.912 429 E CB 0.940 30.686 29.700 0.077 0.000 0.953 429 E HN 0.779 nan 8.360 nan 0.000 0.494 430 G N 0.976 109.896 108.800 0.199 0.000 2.719 430 G HA2 0.590 4.548 3.960 -0.003 0.000 0.298 430 G HA3 0.590 4.548 3.960 -0.003 0.000 0.298 430 G C -1.216 173.806 174.900 0.203 0.000 1.411 430 G CA -0.610 44.648 45.100 0.263 0.000 0.991 430 G HN -0.052 nan 8.290 nan 0.000 0.509 431 I N 1.513 122.179 120.570 0.159 0.000 2.433 431 I HA 0.483 4.652 4.170 -0.003 0.000 0.292 431 I C -0.529 175.491 176.117 -0.161 0.000 1.001 431 I CA -0.790 60.497 61.300 -0.022 0.000 1.119 431 I CB 2.175 40.156 38.000 -0.031 0.000 1.289 431 I HN 0.205 nan 8.210 nan 0.000 0.438 432 I N 5.810 126.213 120.570 -0.277 0.000 2.465 432 I HA 0.428 4.597 4.170 -0.003 0.000 0.291 432 I C -0.840 175.031 176.117 -0.411 0.000 1.014 432 I CA -0.368 60.802 61.300 -0.216 0.000 1.093 432 I CB 1.551 39.520 38.000 -0.050 0.000 1.267 432 I HN 0.340 nan 8.210 nan 0.000 0.431 433 F N 2.965 122.871 119.950 -0.074 0.000 2.523 433 F HA 0.889 5.415 4.527 -0.003 0.000 0.329 433 F C 0.810 176.407 175.800 -0.339 0.000 1.061 433 F CA -0.483 57.436 58.000 -0.135 0.000 0.967 433 F CB 2.255 41.148 39.000 -0.178 0.000 1.218 433 F HN 0.505 nan 8.300 nan 0.000 0.480 434 G N -0.417 108.355 108.800 -0.046 0.000 2.349 434 G HA2 0.530 4.489 3.960 -0.003 0.000 0.294 434 G HA3 0.530 4.489 3.960 -0.003 0.000 0.294 434 G C -1.430 173.257 174.900 -0.356 0.000 1.380 434 G CA -0.068 44.658 45.100 -0.623 0.000 0.811 434 G HN 1.058 nan 8.290 nan 0.000 0.519 435 G N -1.219 107.346 108.800 -0.392 0.000 2.570 435 G HA2 0.581 4.539 3.960 -0.003 0.000 0.310 435 G HA3 0.581 4.539 3.960 -0.003 0.000 0.310 435 G C -1.459 173.314 174.900 -0.212 0.000 1.266 435 G CA -0.925 44.015 45.100 -0.267 0.000 0.825 435 G HN 0.571 nan 8.290 nan 0.000 0.483 436 R N 0.919 121.257 120.500 -0.271 0.000 2.196 436 R HA 0.502 4.841 4.340 -0.003 0.000 0.340 436 R C -0.630 175.617 176.300 -0.088 0.000 1.043 436 R CA -0.478 55.447 56.100 -0.290 0.000 0.883 436 R CB 0.837 30.808 30.300 -0.549 0.000 1.078 436 R HN 0.123 nan 8.270 nan 0.000 0.462 437 R N 4.022 124.544 120.500 0.037 0.000 2.435 437 R HA 0.198 4.536 4.340 -0.003 0.000 0.308 437 R C -2.040 174.302 176.300 0.071 0.000 0.975 437 R CA -2.163 53.957 56.100 0.033 0.000 0.867 437 R CB 1.717 32.038 30.300 0.036 0.000 1.171 437 R HN 0.420 nan 8.270 nan 0.000 0.470 438 P HA -0.009 nan 4.420 nan 0.000 0.225 438 P C -0.095 177.215 177.300 0.015 0.000 1.156 438 P CA 0.679 63.824 63.100 0.075 0.000 0.787 438 P CB 0.664 32.392 31.700 0.047 0.000 0.802 439 A N -1.615 121.187 122.820 -0.028 0.000 2.469 439 A HA 0.659 4.977 4.320 -0.003 0.000 0.299 439 A C 0.980 178.271 177.584 -0.488 0.000 1.098 439 A CA -0.028 51.917 52.037 -0.153 0.000 0.737 439 A CB 1.075 20.046 19.000 -0.047 0.000 1.312 439 A HN 0.163 nan 8.150 nan 0.000 0.414 440 G N -0.736 107.621 108.800 -0.738 0.000 2.347 440 G HA2 -0.175 3.783 3.960 -0.003 0.000 0.247 440 G HA3 -0.175 3.783 3.960 -0.003 0.000 0.247 440 G C 0.279 174.792 174.900 -0.644 0.000 1.037 440 G CA 0.462 44.664 45.100 -1.496 0.000 0.622 440 G HN 1.661 nan 8.290 nan 0.000 0.521 441 V N 3.323 123.054 119.914 -0.305 0.000 2.350 441 V HA 0.500 4.619 4.120 -0.003 0.000 0.276 441 V C -1.622 174.479 176.094 0.012 0.000 1.028 441 V CA -1.531 60.816 62.300 0.079 0.000 0.860 441 V CB 1.628 33.547 31.823 0.161 0.000 0.990 441 V HN 0.145 nan 8.190 nan 0.000 0.453 442 P HA 0.080 nan 4.420 nan 0.000 0.271 442 P C 0.822 177.953 177.300 -0.280 0.000 1.233 442 P CA -0.390 62.578 63.100 -0.221 0.000 0.789 442 P CB 0.685 32.321 31.700 -0.106 0.000 0.951 443 L N 2.612 123.410 121.223 -0.708 0.000 2.013 443 L HA -0.049 4.290 4.340 -0.003 0.000 0.212 443 L C 0.539 177.206 176.870 -0.338 0.000 1.073 443 L CA 2.118 56.588 54.840 -0.617 0.000 0.753 443 L CB -0.221 41.244 42.059 -0.989 0.000 0.890 443 L HN 0.226 nan 8.230 nan 0.000 0.432 444 V N -1.080 118.725 119.914 -0.181 0.000 3.048 444 V HA 0.472 4.591 4.120 -0.003 0.000 0.303 444 V C -1.673 174.587 176.094 0.276 0.000 1.214 444 V CA -0.585 61.733 62.300 0.031 0.000 0.984 444 V CB 1.977 33.812 31.823 0.019 0.000 1.054 444 V HN 0.379 nan 8.190 nan 0.000 0.430 445 Y N 2.153 122.629 120.300 0.294 0.000 2.625 445 Y HA 0.840 5.388 4.550 -0.003 0.000 0.338 445 Y C -0.906 175.329 175.900 0.558 0.000 1.123 445 Y CA -0.967 57.354 58.100 0.368 0.000 1.046 445 Y CB 1.586 40.173 38.460 0.211 0.000 1.299 445 Y HN 0.744 nan 8.280 nan 0.000 0.464 446 E N 1.758 122.402 120.200 0.739 0.000 2.238 446 E HA 0.743 5.091 4.350 -0.003 0.000 0.267 446 E C -0.919 175.913 176.600 0.388 0.000 0.887 446 E CA -1.177 55.508 56.400 0.474 0.000 0.769 446 E CB 1.958 31.986 29.700 0.547 0.000 1.187 446 E HN 1.049 nan 8.360 nan 0.000 0.416 447 A N 3.718 126.656 122.820 0.197 0.000 2.406 447 A HA 0.164 4.482 4.320 -0.003 0.000 0.243 447 A C 0.812 178.600 177.584 0.340 0.000 1.082 447 A CA -0.122 52.082 52.037 0.278 0.000 0.786 447 A CB 0.249 19.292 19.000 0.072 0.000 1.029 447 A HN 0.815 nan 8.150 nan 0.000 0.495 448 L N 0.752 122.266 121.223 0.485 0.000 2.418 448 L HA 0.096 4.435 4.340 -0.003 0.000 0.218 448 L C 0.876 177.878 176.870 0.221 0.000 1.125 448 L CA 1.068 55.995 54.840 0.146 0.000 0.835 448 L CB -0.473 41.494 42.059 -0.152 0.000 0.953 448 L HN 0.896 nan 8.230 nan 0.000 0.454 449 S N -3.931 111.940 115.700 0.284 0.000 2.636 449 S HA 0.020 4.489 4.470 -0.003 0.000 0.266 449 S C -0.114 174.684 174.600 0.331 0.000 1.147 449 S CA -0.923 57.444 58.200 0.278 0.000 0.815 449 S CB 0.147 63.486 63.200 0.232 0.000 1.119 449 S HN 0.198 nan 8.310 nan 0.000 0.470 450 W N 1.177 122.583 121.300 0.176 0.000 2.335 450 W HA -0.190 4.469 4.660 -0.001 0.000 0.311 450 W C 1.499 178.161 176.519 0.238 0.000 1.213 450 W CA 2.449 59.916 57.345 0.205 0.000 1.274 450 W CB -0.347 29.227 29.460 0.190 0.000 1.148 450 W HN 0.863 nan 8.180 nan 0.000 0.498 451 Q N -1.173 118.811 119.800 0.307 0.000 2.119 451 Q HA -0.225 4.114 4.340 -0.003 0.000 0.201 451 Q C 2.229 178.341 176.000 0.187 0.000 0.972 451 Q CA 1.970 57.895 55.803 0.202 0.000 0.847 451 Q CB -1.227 27.642 28.738 0.218 0.000 0.903 451 Q HN 0.504 nan 8.270 nan 0.000 0.433 452 H N -0.609 118.526 119.070 0.109 0.000 2.389 452 H HA -0.056 4.498 4.556 -0.003 0.000 0.299 452 H C 1.875 177.302 175.328 0.165 0.000 1.081 452 H CA 1.077 57.209 56.048 0.140 0.000 1.345 452 H CB 0.036 29.858 29.762 0.099 0.000 1.393 452 H HN 0.370 nan 8.280 nan 0.000 0.520 453 G N 0.525 109.291 108.800 -0.056 0.000 2.440 453 G HA2 -0.236 3.722 3.960 -0.003 0.000 0.218 453 G HA3 -0.236 3.722 3.960 -0.003 0.000 0.218 453 G C 1.847 176.612 174.900 -0.225 0.000 1.154 453 G CA 1.066 46.062 45.100 -0.173 0.000 0.767 453 G HN 0.341 nan 8.290 nan 0.000 0.552 454 V N 0.486 120.257 119.914 -0.239 0.000 2.343 454 V HA -0.144 3.974 4.120 -0.003 0.000 0.247 454 V C 2.337 178.392 176.094 -0.065 0.000 1.051 454 V CA 1.866 64.092 62.300 -0.123 0.000 1.036 454 V CB -0.633 31.191 31.823 0.001 0.000 0.654 454 V HN 0.420 nan 8.190 nan 0.000 0.451 455 F N 0.716 120.604 119.950 -0.104 0.000 2.134 455 F HA -0.166 4.359 4.527 -0.003 0.000 0.299 455 F C 2.177 177.883 175.800 -0.156 0.000 1.097 455 F CA 1.698 59.666 58.000 -0.053 0.000 1.264 455 F CB -0.462 38.559 39.000 0.036 0.000 1.001 455 F HN -0.034 nan 8.300 nan 0.000 0.479 456 V N 0.785 120.442 119.914 -0.429 0.000 2.287 456 V HA -0.261 3.857 4.120 -0.003 0.000 0.248 456 V C 2.811 178.450 176.094 -0.758 0.000 1.053 456 V CA 2.053 64.047 62.300 -0.510 0.000 1.027 456 V CB -1.688 29.992 31.823 -0.238 0.000 0.646 456 V HN 0.559 nan 8.190 nan 0.000 0.447 457 G N -0.428 107.623 108.800 -1.247 0.000 2.446 457 G HA2 -0.243 3.715 3.960 -0.003 0.000 0.217 457 G HA3 -0.243 3.715 3.960 -0.003 0.000 0.217 457 G C 1.744 175.927 174.900 -1.196 0.000 1.168 457 G CA 1.048 44.724 45.100 -2.374 0.000 0.771 457 G HN 0.632 nan 8.290 nan 0.000 0.551 458 A N 0.697 123.209 122.820 -0.514 0.000 2.019 458 A HA 0.355 4.673 4.320 -0.003 0.000 0.219 458 A C 2.528 180.106 177.584 -0.011 0.000 1.164 458 A CA 2.043 54.172 52.037 0.153 0.000 0.644 458 A CB -0.369 18.779 19.000 0.246 0.000 0.805 458 A HN 0.836 nan 8.150 nan 0.000 0.449 459 A N -1.255 121.347 122.820 -0.363 0.000 2.275 459 A HA 0.470 4.788 4.320 -0.003 0.000 0.212 459 A C 0.935 178.383 177.584 -0.227 0.000 1.201 459 A CA -0.331 51.523 52.037 -0.305 0.000 0.843 459 A CB -0.423 18.169 19.000 -0.680 0.000 0.873 459 A HN 0.505 nan 8.150 nan 0.000 0.492 460 M N 0.850 120.304 119.600 -0.244 0.000 2.248 460 M HA 0.103 4.581 4.480 -0.003 0.000 0.343 460 M C 0.173 176.320 176.300 -0.256 0.000 1.243 460 M CA 1.085 56.275 55.300 -0.183 0.000 1.025 460 M CB 0.213 32.720 32.600 -0.156 0.000 1.759 460 M HN 0.288 nan 8.290 nan 0.000 0.452 461 R N 1.017 121.359 120.500 -0.263 0.000 2.771 461 R HA 0.710 5.049 4.340 -0.003 0.000 0.274 461 R C -1.306 174.862 176.300 -0.220 0.000 0.987 461 R CA -0.789 55.080 56.100 -0.385 0.000 0.908 461 R CB 2.448 32.430 30.300 -0.530 0.000 1.213 461 R HN 0.663 nan 8.270 nan 0.000 0.468 462 S N 0.317 115.889 115.700 -0.212 0.000 2.537 462 S HA 0.142 4.611 4.470 -0.003 0.000 0.270 462 S C -1.502 173.003 174.600 -0.159 0.000 1.142 462 S CA -0.753 57.348 58.200 -0.166 0.000 0.870 462 S CB 1.735 64.842 63.200 -0.155 0.000 1.112 462 S HN 0.597 nan 8.310 nan 0.000 0.466 463 E N 2.322 122.432 120.200 -0.151 0.000 2.316 463 E HA 0.571 4.919 4.350 -0.003 0.000 0.275 463 E C -0.145 176.377 176.600 -0.130 0.000 1.029 463 E CA -0.264 56.060 56.400 -0.126 0.000 0.871 463 E CB 0.872 30.509 29.700 -0.106 0.000 1.022 463 E HN 0.652 nan 8.360 nan 0.000 0.418 474 I N 1.773 122.317 120.570 -0.043 0.000 2.569 474 I HA 0.527 4.696 4.170 -0.003 0.000 0.296 474 I C 0.130 176.206 176.117 -0.069 0.000 1.028 474 I CA -1.511 59.760 61.300 -0.048 0.000 1.082 474 I CB 1.895 39.871 38.000 -0.040 0.000 1.264 474 I HN 0.281 nan 8.210 nan 0.000 0.429 475 I N 5.653 126.174 120.570 -0.082 0.000 2.378 475 I HA 0.444 4.613 4.170 -0.003 0.000 0.291 475 I C -0.243 175.789 176.117 -0.143 0.000 0.992 475 I CA -0.339 60.888 61.300 -0.120 0.000 1.154 475 I CB 1.611 39.533 38.000 -0.130 0.000 1.315 475 I HN 0.346 nan 8.210 nan 0.000 0.448 476 M N 4.549 124.047 119.600 -0.169 0.000 2.602 476 M HA 0.436 4.915 4.480 -0.003 0.000 0.312 476 M C -0.563 175.561 176.300 -0.293 0.000 1.181 476 M CA -0.817 54.386 55.300 -0.161 0.000 0.910 476 M CB 2.179 34.724 32.600 -0.092 0.000 1.723 476 M HN 0.446 nan 8.290 nan 0.000 0.459 477 H N 1.318 120.200 119.070 -0.313 0.000 2.764 477 H HA 0.105 4.659 4.556 -0.003 0.000 0.341 477 H C -0.939 174.234 175.328 -0.259 0.000 1.072 477 H CA 0.808 56.583 56.048 -0.455 0.000 1.444 477 H CB 0.793 29.900 29.762 -1.091 0.000 1.458 477 H HN 0.428 nan 8.280 nan 0.000 0.572 478 D N 4.289 124.608 120.400 -0.134 0.000 2.586 478 D HA 0.137 4.775 4.640 -0.003 0.000 0.254 478 D C -2.740 173.533 176.300 -0.044 0.000 1.248 478 D CA -1.587 52.369 54.000 -0.074 0.000 0.843 478 D CB 0.974 41.734 40.800 -0.066 0.000 1.332 478 D HN 0.268 nan 8.370 nan 0.000 0.523 479 P HA 0.032 nan 4.420 nan 0.000 0.267 479 P C 0.197 177.650 177.300 0.256 0.000 1.209 479 P CA -0.072 63.083 63.100 0.093 0.000 0.763 479 P CB 0.162 31.909 31.700 0.077 0.000 0.816 480 F N 1.622 121.487 119.950 -0.142 0.000 3.069 480 F HA -0.286 4.239 4.527 -0.003 0.000 0.285 480 F C 1.455 177.316 175.800 0.101 0.000 0.827 480 F CA 1.125 59.094 58.000 -0.051 0.000 1.108 480 F CB -2.669 36.409 39.000 0.131 0.000 1.252 480 F HN 0.610 nan 8.300 nan 0.000 0.483 481 A N -1.515 121.413 122.820 0.180 0.000 2.826 481 A HA -0.291 4.027 4.320 -0.003 0.000 0.274 481 A C 1.367 179.125 177.584 0.291 0.000 1.443 481 A CA 1.654 53.829 52.037 0.230 0.000 0.833 481 A CB -1.369 17.779 19.000 0.247 0.000 1.023 481 A HN 0.438 nan 8.150 nan 0.000 0.600 482 M N -1.597 117.979 119.600 -0.041 0.000 2.347 482 M HA 0.139 4.618 4.480 -0.003 0.000 0.302 482 M C 1.612 177.315 176.300 -0.994 0.000 1.051 482 M CA 0.517 55.545 55.300 -0.452 0.000 0.988 482 M CB -0.339 31.687 32.600 -0.957 0.000 1.475 482 M HN 0.666 nan 8.290 nan 0.000 0.530 483 R N 1.952 122.116 120.500 -0.561 0.000 2.113 483 R HA -0.167 4.172 4.340 -0.003 0.000 0.244 483 R C -1.138 174.879 176.300 -0.473 0.000 1.142 483 R CA 1.932 57.793 56.100 -0.399 0.000 0.953 483 R CB -0.881 29.316 30.300 -0.171 0.000 0.860 483 R HN 0.172 nan 8.270 nan 0.000 0.438 484 P HA 0.055 nan 4.420 nan 0.000 0.255 484 P C -0.177 176.592 177.300 -0.886 0.000 1.248 484 P CA 0.860 63.457 63.100 -0.839 0.000 0.807 484 P CB 0.174 31.153 31.700 -1.202 0.000 1.150 485 F N -2.859 116.885 119.950 -0.344 0.000 2.729 485 F HA 0.312 4.838 4.527 -0.002 0.000 0.315 485 F C 0.616 176.245 175.800 -0.285 0.000 1.102 485 F CA -0.745 57.078 58.000 -0.295 0.000 1.204 485 F CB 0.022 38.842 39.000 -0.299 0.000 1.052 485 F HN -0.283 nan 8.300 nan 0.000 0.551 486 F N 0.802 120.706 119.950 -0.076 0.000 2.538 486 F HA 0.222 4.748 4.527 -0.003 0.000 0.371 486 F C 1.598 177.364 175.800 -0.058 0.000 1.087 486 F CA -0.136 57.773 58.000 -0.151 0.000 1.250 486 F CB 0.823 39.644 39.000 -0.299 0.000 1.110 486 F HN 0.053 nan 8.300 nan 0.000 0.570 487 G N 3.186 112.137 108.800 0.252 0.000 2.880 487 G HA2 0.095 4.053 3.960 -0.003 0.000 0.209 487 G HA3 0.095 4.053 3.960 -0.003 0.000 0.209 487 G C -0.405 174.699 174.900 0.339 0.000 1.157 487 G CA 0.318 45.564 45.100 0.243 0.000 0.779 487 G HN 0.734 nan 8.290 nan 0.000 0.539 488 Y N -3.007 117.366 120.300 0.122 0.000 2.853 488 Y HA 0.491 5.040 4.550 -0.002 0.000 0.326 488 Y C -0.488 175.437 175.900 0.042 0.000 1.384 488 Y CA -1.847 56.292 58.100 0.066 0.000 1.077 488 Y CB 0.312 38.793 38.460 0.034 0.000 1.395 488 Y HN -0.170 nan 8.280 nan 0.000 0.451 489 N N 1.577 120.288 118.700 0.020 0.000 2.365 489 N HA -0.132 4.606 4.740 -0.003 0.000 0.265 489 N C 0.391 175.715 175.510 -0.310 0.000 1.288 489 N CA 0.403 53.386 53.050 -0.112 0.000 0.869 489 N CB 0.230 38.715 38.487 -0.004 0.000 1.071 489 N HN 0.789 nan 8.380 nan 0.000 0.480 490 F N 4.443 124.022 119.950 -0.618 0.000 2.269 490 F HA 0.064 4.589 4.527 -0.003 0.000 0.301 490 F C 1.963 177.533 175.800 -0.383 0.000 1.082 490 F CA 1.634 59.120 58.000 -0.856 0.000 1.360 490 F CB -0.484 37.827 39.000 -1.148 0.000 1.041 490 F HN 0.565 nan 8.300 nan 0.000 0.512 491 G N 0.254 108.819 108.800 -0.391 0.000 2.422 491 G HA2 -0.252 3.706 3.960 -0.003 0.000 0.218 491 G HA3 -0.252 3.706 3.960 -0.003 0.000 0.218 491 G C 1.779 176.566 174.900 -0.188 0.000 1.146 491 G CA 0.712 45.592 45.100 -0.367 0.000 0.769 491 G HN 0.367 nan 8.290 nan 0.000 0.547 492 K N -0.830 119.533 120.400 -0.062 0.000 2.155 492 K HA -0.011 4.307 4.320 -0.003 0.000 0.203 492 K C 2.106 178.860 176.600 0.257 0.000 1.052 492 K CA 0.801 57.156 56.287 0.114 0.000 0.948 492 K CB -0.271 32.364 32.500 0.224 0.000 0.728 492 K HN 0.445 nan 8.250 nan 0.000 0.448 493 Y N 1.666 121.957 120.300 -0.015 0.000 2.181 493 Y HA -0.204 4.345 4.550 -0.002 0.000 0.288 493 Y C 1.734 177.693 175.900 0.099 0.000 1.146 493 Y CA 1.289 59.434 58.100 0.075 0.000 1.164 493 Y CB -0.061 38.244 38.460 -0.258 0.000 0.982 493 Y HN -0.074 nan 8.280 nan 0.000 0.515 494 L N -0.237 120.978 121.223 -0.013 0.000 2.046 494 L HA -0.210 4.129 4.340 -0.003 0.000 0.208 494 L C 2.835 179.754 176.870 0.081 0.000 1.077 494 L CA 1.092 55.886 54.840 -0.076 0.000 0.747 494 L CB -0.954 40.924 42.059 -0.302 0.000 0.896 494 L HN 0.361 nan 8.230 nan 0.000 0.432 495 A N -0.583 122.280 122.820 0.072 0.000 1.908 495 A HA -0.310 4.008 4.320 -0.003 0.000 0.218 495 A C 2.110 179.811 177.584 0.195 0.000 1.181 495 A CA 2.019 54.131 52.037 0.125 0.000 0.627 495 A CB -0.827 18.228 19.000 0.093 0.000 0.818 495 A HN 0.509 nan 8.150 nan 0.000 0.445 496 H N -2.048 117.088 119.070 0.110 0.000 2.319 496 H HA -0.200 4.354 4.556 -0.003 0.000 0.299 496 H C 1.759 177.141 175.328 0.090 0.000 1.092 496 H CA 2.203 58.295 56.048 0.072 0.000 1.302 496 H CB -0.410 29.381 29.762 0.049 0.000 1.373 496 H HN 0.627 nan 8.280 nan 0.000 0.497 497 W N 0.462 121.700 121.300 -0.103 0.000 2.358 497 W HA -0.098 4.561 4.660 -0.002 0.000 0.303 497 W C 2.548 179.253 176.519 0.309 0.000 1.208 497 W CA 1.296 58.651 57.345 0.016 0.000 1.274 497 W CB -0.560 28.880 29.460 -0.033 0.000 1.138 497 W HN 0.195 nan 8.180 nan 0.000 0.515 498 L N 0.148 121.651 121.223 0.467 0.000 2.042 498 L HA -0.275 4.064 4.340 -0.003 0.000 0.210 498 L C 2.698 179.792 176.870 0.374 0.000 1.076 498 L CA 1.796 56.913 54.840 0.462 0.000 0.749 498 L CB -1.235 40.990 42.059 0.277 0.000 0.893 498 L HN 0.030 nan 8.230 nan 0.000 0.432 499 S N -0.505 115.326 115.700 0.219 0.000 2.465 499 S HA -0.221 4.247 4.470 -0.003 0.000 0.241 499 S C 1.896 176.547 174.600 0.085 0.000 1.000 499 S CA 1.038 59.314 58.200 0.126 0.000 0.964 499 S CB -0.452 62.804 63.200 0.095 0.000 0.763 499 S HN 0.377 nan 8.310 nan 0.000 0.512 500 M N 1.341 121.003 119.600 0.104 0.000 2.267 500 M HA -0.018 4.461 4.480 -0.003 0.000 0.263 500 M C 2.526 178.703 176.300 -0.205 0.000 1.063 500 M CA 1.491 56.797 55.300 0.010 0.000 1.090 500 M CB -0.631 31.976 32.600 0.011 0.000 1.392 500 M HN 0.549 nan 8.290 nan 0.000 0.422 501 A N -0.513 122.173 122.820 -0.223 0.000 2.209 501 A HA -0.098 4.220 4.320 -0.003 0.000 0.212 501 A C 1.735 179.250 177.584 -0.115 0.000 1.158 501 A CA 1.050 52.937 52.037 -0.251 0.000 0.742 501 A CB -0.273 18.687 19.000 -0.066 0.000 0.790 501 A HN 0.463 nan 8.150 nan 0.000 0.472 502 Q N -1.252 118.512 119.800 -0.060 0.000 2.282 502 Q HA 0.151 4.489 4.340 -0.003 0.000 0.206 502 Q C 0.073 176.011 176.000 -0.103 0.000 0.878 502 Q CA -0.059 55.709 55.803 -0.059 0.000 0.944 502 Q CB -0.007 28.721 28.738 -0.017 0.000 1.100 502 Q HN 0.787 nan 8.270 nan 0.000 0.509 503 H N 1.717 120.638 119.070 -0.249 0.000 2.803 503 H HA 0.133 4.687 4.556 -0.003 0.000 0.330 503 H C -2.179 172.930 175.328 -0.365 0.000 1.057 503 H CA -1.886 53.950 56.048 -0.352 0.000 1.458 503 H CB 0.713 30.067 29.762 -0.680 0.000 1.470 503 H HN -0.069 nan 8.280 nan 0.000 0.560 504 P HA 0.101 nan 4.420 nan 0.000 0.267 504 P C -0.296 176.837 177.300 -0.278 0.000 1.209 504 P CA 0.777 63.660 63.100 -0.360 0.000 0.763 504 P CB 0.718 32.199 31.700 -0.364 0.000 0.816 505 A N 2.405 125.103 122.820 -0.203 0.000 2.872 505 A HA -0.065 4.253 4.320 -0.003 0.000 0.273 505 A C 0.818 178.269 177.584 -0.221 0.000 1.442 505 A CA 0.521 52.454 52.037 -0.175 0.000 0.801 505 A CB -2.216 16.697 19.000 -0.145 0.000 1.031 505 A HN 0.789 nan 8.150 nan 0.000 0.582 506 A N 0.102 122.752 122.820 -0.282 0.000 2.511 506 A HA 0.469 4.787 4.320 -0.003 0.000 0.242 506 A C 0.662 178.090 177.584 -0.259 0.000 1.069 506 A CA 0.363 52.141 52.037 -0.430 0.000 0.763 506 A CB 0.188 18.827 19.000 -0.602 0.000 1.001 506 A HN 0.443 nan 8.150 nan 0.000 0.498 507 K N 3.831 124.116 120.400 -0.192 0.000 2.290 507 K HA 0.292 4.611 4.320 -0.003 0.000 0.250 507 K C -0.773 175.831 176.600 0.007 0.000 1.092 507 K CA 0.103 56.328 56.287 -0.103 0.000 1.006 507 K CB 0.508 32.897 32.500 -0.185 0.000 1.549 507 K HN 0.633 nan 8.250 nan 0.000 0.436 508 L N 4.245 125.433 121.223 -0.058 0.000 2.410 508 L HA 0.167 4.506 4.340 -0.003 0.000 0.273 508 L C -1.774 175.170 176.870 0.124 0.000 1.144 508 L CA -1.768 53.019 54.840 -0.090 0.000 0.863 508 L CB 0.009 41.898 42.059 -0.284 0.000 1.140 508 L HN 0.159 nan 8.230 nan 0.000 0.463 509 P HA 0.038 nan 4.420 nan 0.000 0.269 509 P C -0.668 176.814 177.300 0.303 0.000 1.215 509 P CA -0.392 62.875 63.100 0.278 0.000 0.780 509 P CB 0.510 32.392 31.700 0.304 0.000 0.898 510 K N 2.265 122.762 120.400 0.161 0.000 2.350 510 K HA 0.251 4.570 4.320 -0.003 0.000 0.279 510 K C -0.429 176.090 176.600 -0.135 0.000 1.027 510 K CA -0.126 56.151 56.287 -0.017 0.000 0.969 510 K CB 0.028 32.459 32.500 -0.114 0.000 0.954 510 K HN 0.378 nan 8.250 nan 0.000 0.474 511 I N 5.091 125.515 120.570 -0.243 0.000 2.377 511 I HA 0.327 4.495 4.170 -0.003 0.000 0.293 511 I C -0.672 175.202 176.117 -0.405 0.000 0.987 511 I CA -0.746 60.425 61.300 -0.216 0.000 1.185 511 I CB 0.891 38.846 38.000 -0.076 0.000 1.341 511 I HN 0.517 nan 8.210 nan 0.000 0.455 512 F N 3.562 123.513 119.950 0.002 0.000 2.631 512 F HA 0.508 5.033 4.527 -0.003 0.000 0.328 512 F C 0.018 175.760 175.800 -0.097 0.000 1.067 512 F CA -0.731 57.272 58.000 0.006 0.000 0.969 512 F CB 1.591 40.624 39.000 0.056 0.000 1.332 512 F HN 0.373 nan 8.300 nan 0.000 0.490 513 H N 1.140 120.084 119.070 -0.210 0.000 2.667 513 H HA 0.689 5.244 4.556 -0.003 0.000 0.353 513 H C -1.617 173.483 175.328 -0.380 0.000 1.072 513 H CA -0.615 55.200 56.048 -0.387 0.000 1.214 513 H CB 1.923 31.166 29.762 -0.864 0.000 1.600 513 H HN 0.571 nan 8.280 nan 0.000 0.527 514 V N 2.715 122.241 119.914 -0.647 0.000 3.113 514 V HA 0.584 4.702 4.120 -0.003 0.000 0.316 514 V C -0.551 175.115 176.094 -0.714 0.000 1.125 514 V CA -0.996 60.922 62.300 -0.636 0.000 1.026 514 V CB 2.013 33.218 31.823 -1.031 0.000 1.080 514 V HN 0.787 nan 8.190 nan 0.000 0.444 515 N N 0.607 118.953 118.700 -0.590 0.000 2.571 515 N HA 0.383 5.121 4.740 -0.003 0.000 0.286 515 N C -0.571 174.751 175.510 -0.313 0.000 1.138 515 N CA -0.652 52.159 53.050 -0.398 0.000 0.859 515 N CB 1.062 39.487 38.487 -0.103 0.000 1.414 515 N HN 0.920 nan 8.380 nan 0.000 0.529 516 W N 2.063 123.065 121.300 -0.497 0.000 3.180 516 W HA 0.229 4.887 4.660 -0.003 0.000 0.254 516 W C 0.109 176.107 176.519 -0.869 0.000 1.318 516 W CA -0.387 56.478 57.345 -0.800 0.000 1.608 516 W CB 0.211 28.878 29.460 -1.321 0.000 1.124 516 W HN 0.429 nan 8.180 nan 0.000 0.694 517 F N 0.016 119.943 119.950 -0.039 0.000 2.698 517 F HA 0.286 4.811 4.527 -0.003 0.000 0.304 517 F C 1.275 177.207 175.800 0.220 0.000 1.108 517 F CA -0.708 57.305 58.000 0.021 0.000 1.263 517 F CB -0.242 38.766 39.000 0.013 0.000 1.013 517 F HN -0.382 nan 8.300 nan 0.000 0.532 518 R N 2.073 122.703 120.500 0.216 0.000 2.623 518 R HA 0.218 4.556 4.340 -0.003 0.000 0.271 518 R C -0.373 176.060 176.300 0.222 0.000 1.043 518 R CA 0.355 56.544 56.100 0.148 0.000 1.083 518 R CB 0.566 30.870 30.300 0.007 0.000 0.974 518 R HN 0.142 nan 8.270 nan 0.000 0.436 519 K N 1.906 122.382 120.400 0.127 0.000 2.281 519 K HA 0.187 4.506 4.320 -0.003 0.000 0.242 519 K C -0.765 175.848 176.600 0.022 0.000 0.971 519 K CA -0.983 55.343 56.287 0.066 0.000 0.834 519 K CB 1.390 33.879 32.500 -0.018 0.000 1.181 519 K HN 0.638 nan 8.250 nan 0.000 0.435 520 D N 0.157 120.563 120.400 0.010 0.000 2.478 520 D HA 0.006 4.645 4.640 -0.003 0.000 0.274 520 D C 0.610 176.905 176.300 -0.008 0.000 1.234 520 D CA -0.385 53.620 54.000 0.008 0.000 1.069 520 D CB 0.423 41.235 40.800 0.020 0.000 1.113 520 D HN 0.503 nan 8.370 nan 0.000 0.571 521 K N -1.077 119.322 120.400 -0.002 0.000 2.365 521 K HA -0.060 4.259 4.320 -0.003 0.000 0.199 521 K C 0.703 177.294 176.600 -0.014 0.000 1.045 521 K CA 0.919 57.202 56.287 -0.006 0.000 0.962 521 K CB -0.175 32.326 32.500 0.002 0.000 0.759 521 K HN 0.226 nan 8.250 nan 0.000 0.469 522 E N 0.564 120.753 120.200 -0.019 0.000 2.476 522 E HA 0.104 4.452 4.350 -0.003 0.000 0.191 522 E C 0.683 177.250 176.600 -0.056 0.000 1.064 522 E CA 0.518 56.901 56.400 -0.029 0.000 0.866 522 E CB 0.578 30.265 29.700 -0.021 0.000 0.952 522 E HN 0.539 nan 8.360 nan 0.000 0.492 523 G N 1.111 109.870 108.800 -0.069 0.000 2.143 523 G HA2 -0.294 3.664 3.960 -0.003 0.000 0.248 523 G HA3 -0.294 3.664 3.960 -0.003 0.000 0.248 523 G C -0.019 174.745 174.900 -0.226 0.000 0.991 523 G CA 0.103 45.127 45.100 -0.125 0.000 0.689 523 G HN 0.084 nan 8.290 nan 0.000 0.522 524 K N -0.069 120.232 120.400 -0.165 0.000 2.110 524 K HA 0.519 4.837 4.320 -0.003 0.000 0.263 524 K C 0.322 176.833 176.600 -0.147 0.000 0.975 524 K CA -0.858 55.309 56.287 -0.200 0.000 0.895 524 K CB 1.042 33.503 32.500 -0.066 0.000 1.060 524 K HN 0.130 nan 8.250 nan 0.000 0.448 525 F N 1.692 121.673 119.950 0.052 0.000 2.572 525 F HA -0.049 4.476 4.527 -0.002 0.000 0.370 525 F C 1.862 177.689 175.800 0.045 0.000 1.103 525 F CA -0.267 57.766 58.000 0.054 0.000 1.286 525 F CB 0.295 39.324 39.000 0.048 0.000 1.105 525 F HN 0.344 nan 8.300 nan 0.000 0.583 526 L N 3.194 124.579 121.223 0.270 0.000 2.313 526 L HA -0.061 4.277 4.340 -0.003 0.000 0.214 526 L C 0.287 177.298 176.870 0.234 0.000 1.119 526 L CA 0.628 55.575 54.840 0.179 0.000 0.809 526 L CB 0.028 42.159 42.059 0.120 0.000 0.933 526 L HN 0.579 nan 8.230 nan 0.000 0.449 527 W N 1.366 122.659 121.300 -0.011 0.000 2.739 527 W HA 0.263 4.921 4.660 -0.003 0.000 0.331 527 W C -1.994 174.439 176.519 -0.143 0.000 1.049 527 W CA -1.721 55.563 57.345 -0.103 0.000 1.234 527 W CB 2.038 31.402 29.460 -0.159 0.000 1.404 527 W HN -0.190 nan 8.180 nan 0.000 0.477 528 P HA 0.008 nan 4.420 nan 0.000 0.219 528 P C 0.946 177.931 177.300 -0.526 0.000 1.150 528 P CA 1.931 64.746 63.100 -0.475 0.000 0.814 528 P CB 0.562 31.957 31.700 -0.508 0.000 0.787 529 G N -0.741 107.534 108.800 -0.874 0.000 2.645 529 G HA2 -0.250 3.709 3.960 -0.003 0.000 0.239 529 G HA3 -0.250 3.709 3.960 -0.003 0.000 0.239 529 G C 0.083 174.633 174.900 -0.583 0.000 1.331 529 G CA -0.229 44.417 45.100 -0.756 0.000 0.890 529 G HN 0.191 nan 8.290 nan 0.000 0.572 530 F N -1.938 117.711 119.950 -0.501 0.000 2.512 530 F HA -0.308 4.217 4.527 -0.003 0.000 0.290 530 F C 2.695 178.299 175.800 -0.328 0.000 1.459 530 F CA 2.559 60.349 58.000 -0.350 0.000 1.366 530 F CB -1.642 37.211 39.000 -0.245 0.000 3.242 530 F HN 1.616 nan 8.300 nan 0.000 0.190 531 G N -0.349 108.442 108.800 -0.016 0.000 2.462 531 G HA2 -0.167 3.792 3.960 -0.003 0.000 0.220 531 G HA3 -0.167 3.792 3.960 -0.003 0.000 0.220 531 G C 1.117 175.918 174.900 -0.166 0.000 1.121 531 G CA 1.208 46.251 45.100 -0.096 0.000 0.758 531 G HN 0.553 nan 8.290 nan 0.000 0.559 532 E N 1.238 121.301 120.200 -0.228 0.000 2.338 532 E HA -0.063 4.285 4.350 -0.003 0.000 0.197 532 E C 1.913 178.425 176.600 -0.148 0.000 1.007 532 E CA 0.224 56.460 56.400 -0.275 0.000 0.849 532 E CB -0.257 29.124 29.700 -0.531 0.000 0.774 532 E HN 0.343 nan 8.360 nan 0.000 0.506 533 N N 1.155 119.702 118.700 -0.256 0.000 2.443 533 N HA -0.122 4.616 4.740 -0.003 0.000 0.184 533 N C 1.740 177.135 175.510 -0.191 0.000 1.037 533 N CA 1.088 53.941 53.050 -0.328 0.000 0.896 533 N CB -0.320 37.606 38.487 -0.935 0.000 0.959 533 N HN 0.208 nan 8.380 nan 0.000 0.442 534 S N 0.935 116.523 115.700 -0.187 0.000 2.420 534 S HA -0.146 4.322 4.470 -0.003 0.000 0.237 534 S C 1.834 176.255 174.600 -0.298 0.000 1.023 534 S CA 0.743 58.797 58.200 -0.243 0.000 0.991 534 S CB -0.217 62.826 63.200 -0.261 0.000 0.792 534 S HN 0.306 nan 8.310 nan 0.000 0.488 535 R N 0.548 120.962 120.500 -0.143 0.000 2.092 535 R HA 0.084 4.422 4.340 -0.003 0.000 0.231 535 R C 2.291 178.572 176.300 -0.032 0.000 1.119 535 R CA 1.268 57.321 56.100 -0.079 0.000 0.970 535 R CB -0.694 29.680 30.300 0.125 0.000 0.864 535 R HN 0.355 nan 8.270 nan 0.000 0.440 536 V N 1.406 121.322 119.914 0.004 0.000 2.358 536 V HA -0.182 3.936 4.120 -0.003 0.000 0.246 536 V C 2.216 178.336 176.094 0.042 0.000 1.047 536 V CA 1.544 63.867 62.300 0.038 0.000 1.035 536 V CB -0.399 31.472 31.823 0.080 0.000 0.658 536 V HN 0.270 nan 8.190 nan 0.000 0.452 537 L N 0.068 121.267 121.223 -0.041 0.000 2.083 537 L HA -0.220 4.119 4.340 -0.003 0.000 0.209 537 L C 2.581 179.398 176.870 -0.088 0.000 1.083 537 L CA 2.103 56.910 54.840 -0.056 0.000 0.752 537 L CB -0.663 41.360 42.059 -0.061 0.000 0.899 537 L HN 0.476 nan 8.230 nan 0.000 0.433 538 E N -0.047 119.971 120.200 -0.305 0.000 2.077 538 E HA -0.293 4.056 4.350 -0.003 0.000 0.193 538 E C 2.146 178.785 176.600 0.065 0.000 0.989 538 E CA 1.575 57.752 56.400 -0.371 0.000 0.800 538 E CB -0.280 29.059 29.700 -0.601 0.000 0.746 538 E HN 0.457 nan 8.360 nan 0.000 0.452 539 W N 1.062 122.314 121.300 -0.079 0.000 2.335 539 W HA -0.176 4.483 4.660 -0.002 0.000 0.311 539 W C 2.140 178.677 176.519 0.030 0.000 1.213 539 W CA 2.048 59.392 57.345 -0.002 0.000 1.274 539 W CB -0.237 29.209 29.460 -0.023 0.000 1.148 539 W HN 0.089 nan 8.180 nan 0.000 0.498 540 M N -1.147 118.421 119.600 -0.053 0.000 2.117 540 M HA -0.183 4.296 4.480 -0.003 0.000 0.262 540 M C 2.217 178.504 176.300 -0.021 0.000 1.065 540 M CA 1.982 57.063 55.300 -0.365 0.000 1.114 540 M CB -1.056 31.149 32.600 -0.659 0.000 1.361 540 M HN 0.084 nan 8.290 nan 0.000 0.408 541 F N 1.618 121.542 119.950 -0.042 0.000 2.069 541 F HA -0.290 4.235 4.527 -0.002 0.000 0.298 541 F C 2.086 177.917 175.800 0.052 0.000 1.113 541 F CA 1.608 59.656 58.000 0.080 0.000 1.214 541 F CB -0.159 38.980 39.000 0.232 0.000 0.978 541 F HN 0.180 nan 8.300 nan 0.000 0.474 542 N N 0.239 119.153 118.700 0.357 0.000 2.331 542 N HA -0.093 4.645 4.740 -0.003 0.000 0.180 542 N C 1.816 177.309 175.510 -0.029 0.000 1.019 542 N CA 0.594 53.756 53.050 0.188 0.000 0.881 542 N CB -0.371 38.211 38.487 0.158 0.000 0.972 542 N HN 0.263 nan 8.380 nan 0.000 0.435 543 R N 0.990 121.377 120.500 -0.189 0.000 2.075 543 R HA 0.079 4.418 4.340 -0.003 0.000 0.232 543 R C 2.210 178.466 176.300 -0.073 0.000 1.126 543 R CA 0.415 56.367 56.100 -0.247 0.000 0.963 543 R CB -0.763 29.272 30.300 -0.442 0.000 0.858 543 R HN 0.306 nan 8.270 nan 0.000 0.435 544 I N 1.170 121.745 120.570 0.009 0.000 2.264 544 I HA -0.265 3.904 4.170 -0.003 0.000 0.248 544 I C 0.988 177.086 176.117 -0.032 0.000 1.111 544 I CA 1.389 62.695 61.300 0.010 0.000 1.382 544 I CB -0.199 37.797 38.000 -0.007 0.000 1.060 544 I HN 0.005 nan 8.210 nan 0.000 0.418 545 D N 0.791 121.168 120.400 -0.038 0.000 2.328 545 D HA 0.207 4.845 4.640 -0.003 0.000 0.226 545 D C 0.885 177.180 176.300 -0.008 0.000 1.066 545 D CA 0.840 54.828 54.000 -0.019 0.000 0.861 545 D CB 0.120 40.929 40.800 0.016 0.000 0.912 545 D HN 0.418 nan 8.370 nan 0.000 0.521 550 T N -0.261 114.382 114.554 0.149 0.000 2.925 550 T HA 0.731 5.080 4.350 -0.003 0.000 0.285 550 T C -0.829 173.993 174.700 0.203 0.000 1.021 550 T CA -0.698 61.545 62.100 0.239 0.000 1.042 550 T CB 1.627 70.499 68.868 0.007 0.000 1.037 550 T HN 0.800 nan 8.240 nan 0.000 0.481 551 K N 2.430 122.980 120.400 0.250 0.000 2.358 551 K HA 0.480 4.799 4.320 -0.003 0.000 0.260 551 K C -0.816 175.933 176.600 0.248 0.000 0.956 551 K CA -1.019 55.375 56.287 0.179 0.000 0.834 551 K CB 1.209 33.754 32.500 0.075 0.000 1.102 551 K HN 0.570 nan 8.250 nan 0.000 0.431 552 L N 4.140 125.500 121.223 0.229 0.000 2.453 552 L HA 0.258 4.597 4.340 -0.003 0.000 0.272 552 L C -0.273 176.611 176.870 0.023 0.000 1.182 552 L CA 1.075 56.008 54.840 0.155 0.000 0.858 552 L CB 0.950 43.083 42.059 0.123 0.000 1.120 552 L HN 0.899 nan 8.230 nan 0.000 0.474 553 T N 1.291 115.803 114.554 -0.069 0.000 2.841 553 T HA 0.573 4.922 4.350 -0.003 0.000 0.296 553 T C -2.342 172.232 174.700 -0.210 0.000 1.166 553 T CA -1.283 60.740 62.100 -0.129 0.000 1.007 553 T CB 1.582 70.362 68.868 -0.147 0.000 1.253 553 T HN 0.381 nan 8.240 nan 0.000 0.511 554 P HA 0.143 nan 4.420 nan 0.000 0.226 554 P C 1.395 178.481 177.300 -0.357 0.000 1.153 554 P CA 0.486 63.429 63.100 -0.262 0.000 0.777 554 P CB -0.248 31.315 31.700 -0.228 0.000 0.794 555 I N -5.639 114.633 120.570 -0.496 0.000 3.793 555 I HA 0.458 4.627 4.170 -0.003 0.000 0.315 555 I C 0.707 176.623 176.117 -0.335 0.000 1.275 555 I CA 0.001 60.938 61.300 -0.604 0.000 1.214 555 I CB -0.093 37.161 38.000 -1.242 0.000 1.018 555 I HN -0.081 nan 8.210 nan 0.000 0.439 556 G N 0.486 109.143 108.800 -0.238 0.000 2.359 556 G HA2 0.050 4.009 3.960 -0.003 0.000 0.303 556 G HA3 0.050 4.009 3.960 -0.003 0.000 0.303 556 G C -1.480 173.362 174.900 -0.097 0.000 1.293 556 G CA -0.970 44.089 45.100 -0.068 0.000 0.964 556 G HN 0.178 nan 8.290 nan 0.000 0.531 557 Y N 0.268 120.734 120.300 0.277 0.000 2.309 557 Y HA 0.586 5.134 4.550 -0.003 0.000 0.327 557 Y C 1.492 177.615 175.900 0.371 0.000 1.172 557 Y CA -0.077 58.200 58.100 0.295 0.000 1.280 557 Y CB 0.966 39.644 38.460 0.362 0.000 1.234 557 Y HN 0.659 nan 8.280 nan 0.000 0.512 558 I N 0.148 120.938 120.570 0.366 0.000 3.133 558 I HA 0.687 4.855 4.170 -0.003 0.000 0.311 558 I C -2.893 173.174 176.117 -0.083 0.000 1.072 558 I CA -3.378 57.990 61.300 0.114 0.000 1.015 558 I CB 1.775 39.817 38.000 0.070 0.000 1.233 558 I HN 0.232 nan 8.210 nan 0.000 0.473 559 P HA 0.075 nan 4.420 nan 0.000 0.268 559 P C -0.967 176.168 177.300 -0.275 0.000 1.205 559 P CA -0.170 62.567 63.100 -0.606 0.000 0.771 559 P CB 0.493 31.520 31.700 -1.121 0.000 0.858 560 K N 2.393 122.777 120.400 -0.027 0.000 2.276 560 K HA -0.000 4.318 4.320 -0.003 0.000 0.259 560 K C 0.287 176.821 176.600 -0.109 0.000 1.001 560 K CA -0.252 56.020 56.287 -0.025 0.000 0.927 560 K CB 0.312 32.850 32.500 0.063 0.000 0.969 560 K HN 0.438 nan 8.250 nan 0.000 0.490 561 E N 1.755 121.902 120.200 -0.089 0.000 2.529 561 E HA -0.175 4.174 4.350 -0.003 0.000 0.259 561 E C -0.596 175.967 176.600 -0.061 0.000 0.966 561 E CA 0.542 56.886 56.400 -0.093 0.000 0.937 561 E CB 0.206 29.877 29.700 -0.048 0.000 0.923 561 E HN 0.644 nan 8.360 nan 0.000 0.468 562 D N 1.654 122.011 120.400 -0.071 0.000 3.046 562 D HA -0.288 4.350 4.640 -0.003 0.000 0.210 562 D C 0.673 176.965 176.300 -0.014 0.000 1.124 562 D CA 1.115 55.096 54.000 -0.032 0.000 0.986 562 D CB -1.294 39.505 40.800 -0.002 0.000 1.118 562 D HN 0.506 nan 8.370 nan 0.000 0.416 563 A N -0.405 122.397 122.820 -0.031 0.000 2.016 563 A HA 0.109 4.427 4.320 -0.003 0.000 0.217 563 A C 1.119 178.736 177.584 0.055 0.000 1.162 563 A CA 0.344 52.412 52.037 0.052 0.000 0.662 563 A CB 0.167 19.249 19.000 0.136 0.000 0.812 563 A HN 0.210 nan 8.150 nan 0.000 0.450 564 L N 0.745 121.931 121.223 -0.062 0.000 2.349 564 L HA 0.297 4.635 4.340 -0.003 0.000 0.275 564 L C -0.057 176.832 176.870 0.032 0.000 1.115 564 L CA -0.416 54.402 54.840 -0.036 0.000 0.820 564 L CB 0.495 42.473 42.059 -0.134 0.000 1.135 564 L HN 0.254 nan 8.230 nan 0.000 0.445 565 N N 4.768 123.504 118.700 0.060 0.000 2.401 565 N HA 0.143 4.882 4.740 -0.003 0.000 0.255 565 N C 0.018 175.566 175.510 0.063 0.000 1.110 565 N CA 0.148 53.230 53.050 0.054 0.000 0.949 565 N CB 0.357 38.864 38.487 0.035 0.000 1.110 565 N HN 0.692 nan 8.380 nan 0.000 0.490 566 L N 2.055 123.311 121.223 0.056 0.000 2.728 566 L HA 0.246 4.585 4.340 -0.003 0.000 0.238 566 L C 0.931 177.809 176.870 0.013 0.000 1.143 566 L CA -0.262 54.608 54.840 0.050 0.000 0.937 566 L CB -0.101 41.997 42.059 0.065 0.000 1.225 566 L HN 0.388 nan 8.230 nan 0.000 0.507 567 K N 1.342 121.750 120.400 0.015 0.000 2.472 567 K HA 0.191 4.510 4.320 -0.003 0.000 0.280 567 K C 1.179 177.771 176.600 -0.013 0.000 1.028 567 K CA 1.137 57.428 56.287 0.007 0.000 1.045 567 K CB 0.293 32.803 32.500 0.017 0.000 0.902 567 K HN 0.244 nan 8.250 nan 0.000 0.478 568 G N 3.196 111.985 108.800 -0.017 0.000 2.234 568 G HA2 -0.237 3.721 3.960 -0.003 0.000 0.235 568 G HA3 -0.237 3.721 3.960 -0.003 0.000 0.235 568 G C 0.003 174.870 174.900 -0.055 0.000 0.997 568 G CA -0.019 45.061 45.100 -0.033 0.000 0.623 568 G HN 0.501 nan 8.290 nan 0.000 0.514 569 L N 0.972 122.158 121.223 -0.062 0.000 2.399 569 L HA 0.660 4.998 4.340 -0.003 0.000 0.265 569 L C 1.693 178.535 176.870 -0.047 0.000 1.089 569 L CA -0.402 54.382 54.840 -0.093 0.000 0.802 569 L CB 0.923 42.896 42.059 -0.144 0.000 1.180 569 L HN 0.236 nan 8.230 nan 0.000 0.454 570 G N -1.126 107.646 108.800 -0.048 0.000 2.486 570 G HA2 0.032 3.990 3.960 -0.003 0.000 0.272 570 G HA3 0.032 3.990 3.960 -0.003 0.000 0.272 570 G C -0.612 174.316 174.900 0.047 0.000 1.426 570 G CA -0.237 44.867 45.100 0.008 0.000 1.058 570 G HN 0.697 nan 8.290 nan 0.000 0.531 571 H N -0.592 118.470 119.070 -0.013 0.000 2.764 571 H HA 0.353 4.907 4.556 -0.003 0.000 0.341 571 H C -0.195 175.147 175.328 0.022 0.000 1.072 571 H CA -0.231 55.822 56.048 0.009 0.000 1.444 571 H CB 0.321 30.091 29.762 0.013 0.000 1.458 571 H HN 0.037 nan 8.280 nan 0.000 0.572 572 I N 4.617 124.858 120.570 -0.548 0.000 2.509 572 I HA 0.080 4.249 4.170 -0.003 0.000 0.293 572 I C 0.110 175.881 176.117 -0.577 0.000 1.020 572 I CA -0.849 60.230 61.300 -0.368 0.000 1.088 572 I CB 1.489 39.478 38.000 -0.018 0.000 1.267 572 I HN 0.700 nan 8.210 nan 0.000 0.430 573 N N 6.644 125.155 118.700 -0.314 0.000 2.739 573 N HA 0.104 4.843 4.740 -0.003 0.000 0.266 573 N C 0.935 176.456 175.510 0.018 0.000 1.168 573 N CA -0.151 52.830 53.050 -0.115 0.000 1.055 573 N CB 0.501 39.004 38.487 0.026 0.000 1.393 573 N HN 0.424 nan 8.380 nan 0.000 0.514 574 M N 1.586 121.213 119.600 0.045 0.000 2.213 574 M HA -0.185 4.294 4.480 -0.003 0.000 0.263 574 M C 1.836 178.255 176.300 0.199 0.000 1.062 574 M CA 1.156 56.556 55.300 0.167 0.000 1.105 574 M CB -0.544 32.122 32.600 0.110 0.000 1.385 574 M HN 0.623 nan 8.290 nan 0.000 0.417 575 M N -0.078 119.591 119.600 0.116 0.000 2.099 575 M HA -0.216 4.263 4.480 -0.003 0.000 0.262 575 M C 1.969 178.326 176.300 0.094 0.000 1.067 575 M CA 1.837 57.199 55.300 0.102 0.000 1.124 575 M CB -0.240 32.404 32.600 0.074 0.000 1.353 575 M HN 0.233 nan 8.290 nan 0.000 0.410 576 E N 0.052 120.294 120.200 0.070 0.000 2.150 576 E HA -0.209 4.139 4.350 -0.003 0.000 0.193 576 E C 1.938 178.539 176.600 0.002 0.000 0.985 576 E CA 1.038 57.461 56.400 0.037 0.000 0.814 576 E CB -0.120 29.599 29.700 0.031 0.000 0.752 576 E HN 0.515 nan 8.360 nan 0.000 0.466 577 L N -0.206 121.019 121.223 0.002 0.000 2.093 577 L HA -0.039 4.299 4.340 -0.003 0.000 0.208 577 L C 1.229 177.891 176.870 -0.346 0.000 1.085 577 L CA 1.640 56.388 54.840 -0.152 0.000 0.755 577 L CB -0.210 41.771 42.059 -0.130 0.000 0.904 577 L HN 0.128 nan 8.230 nan 0.000 0.435 578 F N -1.211 118.707 119.950 -0.054 0.000 2.664 578 F HA 0.308 4.833 4.527 -0.003 0.000 0.303 578 F C 1.416 177.189 175.800 -0.044 0.000 1.092 578 F CA -0.226 57.736 58.000 -0.063 0.000 1.305 578 F CB -0.277 38.669 39.000 -0.089 0.000 1.054 578 F HN -0.139 nan 8.300 nan 0.000 0.565 579 S N 1.438 117.183 115.700 0.074 0.000 2.544 579 S HA 0.206 4.674 4.470 -0.003 0.000 0.290 579 S C -0.107 174.518 174.600 0.041 0.000 1.276 579 S CA 0.066 58.295 58.200 0.049 0.000 1.075 579 S CB -0.183 63.030 63.200 0.022 0.000 0.849 579 S HN 0.181 nan 8.310 nan 0.000 0.494 580 I N 4.380 124.978 120.570 0.048 0.000 2.420 580 I HA 0.210 4.379 4.170 -0.003 0.000 0.282 580 I C 0.001 176.198 176.117 0.133 0.000 1.019 580 I CA -0.353 60.983 61.300 0.060 0.000 1.130 580 I CB 1.706 39.631 38.000 -0.126 0.000 1.262 580 I HN 0.528 nan 8.210 nan 0.000 0.454 581 S N 5.465 121.333 115.700 0.279 0.000 2.525 581 S HA 0.252 4.721 4.470 -0.003 0.000 0.278 581 S C 1.053 175.857 174.600 0.339 0.000 1.234 581 S CA -0.482 57.868 58.200 0.250 0.000 1.058 581 S CB 1.470 64.797 63.200 0.211 0.000 0.983 581 S HN 0.731 nan 8.310 nan 0.000 0.495 582 K N 2.882 123.406 120.400 0.206 0.000 2.057 582 K HA -0.146 4.173 4.320 -0.003 0.000 0.207 582 K C 1.915 178.632 176.600 0.196 0.000 1.049 582 K CA 1.843 58.244 56.287 0.191 0.000 0.931 582 K CB -0.258 32.306 32.500 0.106 0.000 0.714 582 K HN 0.860 nan 8.250 nan 0.000 0.440 583 E N -0.134 120.161 120.200 0.158 0.000 2.058 583 E HA -0.242 4.107 4.350 -0.003 0.000 0.194 583 E C 1.802 178.467 176.600 0.109 0.000 0.997 583 E CA 1.589 58.056 56.400 0.112 0.000 0.801 583 E CB -0.304 29.452 29.700 0.093 0.000 0.746 583 E HN 0.381 nan 8.360 nan 0.000 0.450 584 F N -0.660 119.302 119.950 0.021 0.000 2.102 584 F HA -0.132 4.393 4.527 -0.003 0.000 0.298 584 F C 1.531 177.195 175.800 -0.227 0.000 1.105 584 F CA 1.691 59.620 58.000 -0.118 0.000 1.239 584 F CB -0.269 38.640 39.000 -0.153 0.000 0.991 584 F HN 0.110 nan 8.300 nan 0.000 0.474 585 W N 0.855 122.271 121.300 0.193 0.000 2.467 585 W HA -0.089 4.569 4.660 -0.003 0.000 0.275 585 W C 2.237 178.749 176.519 -0.012 0.000 1.239 585 W CA 0.959 58.363 57.345 0.097 0.000 1.266 585 W CB -0.490 29.044 29.460 0.123 0.000 1.112 585 W HN -0.035 nan 8.180 nan 0.000 0.576 586 D N 0.231 120.715 120.400 0.140 0.000 2.097 586 D HA -0.157 4.482 4.640 -0.003 0.000 0.195 586 D C 1.817 178.096 176.300 -0.035 0.000 0.989 586 D CA 1.430 55.466 54.000 0.060 0.000 0.827 586 D CB -0.231 40.594 40.800 0.040 0.000 0.966 586 D HN 0.162 nan 8.370 nan 0.000 0.456 587 K N 0.305 120.621 120.400 -0.141 0.000 2.097 587 K HA -0.155 4.164 4.320 -0.003 0.000 0.206 587 K C 2.022 178.442 176.600 -0.299 0.000 1.049 587 K CA 0.878 57.027 56.287 -0.231 0.000 0.933 587 K CB 0.015 32.312 32.500 -0.338 0.000 0.717 587 K HN -0.036 nan 8.250 nan 0.000 0.442 588 E N 0.910 120.834 120.200 -0.461 0.000 2.031 588 E HA -0.160 4.189 4.350 -0.003 0.000 0.193 588 E C 1.808 178.334 176.600 -0.124 0.000 0.994 588 E CA 1.007 57.123 56.400 -0.473 0.000 0.800 588 E CB -0.258 28.945 29.700 -0.828 0.000 0.752 588 E HN 0.065 nan 8.360 nan 0.000 0.447 589 V N 0.585 120.522 119.914 0.038 0.000 2.667 589 V HA -0.152 3.966 4.120 -0.003 0.000 0.252 589 V C 2.165 178.315 176.094 0.093 0.000 1.065 589 V CA 2.264 64.655 62.300 0.151 0.000 1.083 589 V CB -0.330 31.616 31.823 0.205 0.000 0.692 589 V HN 0.435 nan 8.190 nan 0.000 0.468 590 E N -0.366 119.851 120.200 0.029 0.000 2.077 590 E HA -0.298 4.050 4.350 -0.003 0.000 0.193 590 E C 2.020 178.636 176.600 0.028 0.000 0.989 590 E CA 1.700 58.112 56.400 0.020 0.000 0.800 590 E CB -0.379 29.315 29.700 -0.009 0.000 0.746 590 E HN 0.775 nan 8.360 nan 0.000 0.452 591 D N 0.428 120.830 120.400 0.002 0.000 2.097 591 D HA -0.152 4.487 4.640 -0.003 0.000 0.197 591 D C 2.170 178.547 176.300 0.128 0.000 0.984 591 D CA 1.108 55.132 54.000 0.040 0.000 0.826 591 D CB -0.084 40.705 40.800 -0.018 0.000 0.973 591 D HN 0.319 nan 8.370 nan 0.000 0.460 592 I N 0.882 121.541 120.570 0.149 0.000 2.226 592 I HA -0.206 3.963 4.170 -0.003 0.000 0.245 592 I C 2.635 178.887 176.117 0.225 0.000 1.100 592 I CA 0.921 62.364 61.300 0.237 0.000 1.374 592 I CB -0.293 37.858 38.000 0.252 0.000 1.057 592 I HN 0.093 nan 8.210 nan 0.000 0.413 593 E N 1.413 121.720 120.200 0.178 0.000 2.038 593 E HA -0.313 4.036 4.350 -0.003 0.000 0.195 593 E C 2.255 178.908 176.600 0.089 0.000 1.000 593 E CA 1.620 58.100 56.400 0.134 0.000 0.803 593 E CB -0.006 29.750 29.700 0.092 0.000 0.750 593 E HN 0.294 nan 8.360 nan 0.000 0.448 594 K N -0.443 120.002 120.400 0.074 0.000 2.032 594 K HA -0.243 4.075 4.320 -0.003 0.000 0.209 594 K C 2.268 178.885 176.600 0.029 0.000 1.048 594 K CA 1.653 57.965 56.287 0.041 0.000 0.927 594 K CB -0.428 32.096 32.500 0.040 0.000 0.712 594 K HN 0.202 nan 8.250 nan 0.000 0.441 595 Y N 1.597 121.828 120.300 -0.115 0.000 2.097 595 Y HA -0.241 4.307 4.550 -0.003 0.000 0.282 595 Y C 1.809 177.631 175.900 -0.131 0.000 1.152 595 Y CA 1.840 59.798 58.100 -0.236 0.000 1.136 595 Y CB -0.304 37.758 38.460 -0.663 0.000 0.975 595 Y HN 0.027 nan 8.280 nan 0.000 0.498 596 L N -1.159 120.031 121.223 -0.054 0.000 2.056 596 L HA -0.205 4.133 4.340 -0.003 0.000 0.207 596 L C 2.365 179.168 176.870 -0.111 0.000 1.078 596 L CA 1.156 55.942 54.840 -0.091 0.000 0.749 596 L CB -0.804 41.323 42.059 0.114 0.000 0.901 596 L HN 0.131 nan 8.230 nan 0.000 0.433 597 V N -0.363 119.520 119.914 -0.053 0.000 2.427 597 V HA -0.260 3.858 4.120 -0.003 0.000 0.248 597 V C 2.062 178.104 176.094 -0.086 0.000 1.051 597 V CA 1.756 64.025 62.300 -0.052 0.000 1.048 597 V CB -0.450 31.361 31.823 -0.020 0.000 0.666 597 V HN 0.399 nan 8.190 nan 0.000 0.456 598 D N -0.714 119.620 120.400 -0.110 0.000 2.103 598 D HA -0.104 4.535 4.640 -0.003 0.000 0.199 598 D C 2.396 178.600 176.300 -0.160 0.000 0.978 598 D CA 1.012 54.944 54.000 -0.114 0.000 0.829 598 D CB -0.126 40.615 40.800 -0.099 0.000 0.981 598 D HN 0.327 nan 8.370 nan 0.000 0.464 599 Q N -0.061 119.575 119.800 -0.273 0.000 2.212 599 Q HA 0.020 4.358 4.340 -0.003 0.000 0.199 599 Q C 2.191 178.071 176.000 -0.200 0.000 0.950 599 Q CA 0.514 56.142 55.803 -0.292 0.000 0.863 599 Q CB 0.516 28.918 28.738 -0.561 0.000 0.944 599 Q HN 0.227 nan 8.270 nan 0.000 0.465 600 V N 0.511 120.317 119.914 -0.181 0.000 2.795 600 V HA -0.030 4.089 4.120 -0.003 0.000 0.243 600 V C 1.241 177.268 176.094 -0.112 0.000 1.069 600 V CA 0.703 62.925 62.300 -0.130 0.000 1.089 600 V CB -0.439 31.297 31.823 -0.146 0.000 0.756 600 V HN 0.306 nan 8.190 nan 0.000 0.471 601 N N 1.010 119.649 118.700 -0.101 0.000 1.347 601 N HA -0.379 4.359 4.740 -0.003 0.000 0.141 601 N C 1.157 176.626 175.510 -0.068 0.000 0.677 601 N CA 2.579 55.582 53.050 -0.077 0.000 1.016 601 N CB -1.523 36.918 38.487 -0.077 0.000 1.268 601 N HN 0.422 nan 8.380 nan 0.000 0.487 602 A N -0.461 122.321 122.820 -0.064 0.000 2.209 602 A HA 0.012 4.330 4.320 -0.003 0.000 0.212 602 A C 1.098 178.647 177.584 -0.058 0.000 1.158 602 A CA 1.737 53.741 52.037 -0.054 0.000 0.742 602 A CB -0.227 18.742 19.000 -0.051 0.000 0.790 602 A HN 0.564 nan 8.150 nan 0.000 0.472 603 D N -0.850 119.505 120.400 -0.075 0.000 2.369 603 D HA 0.120 4.758 4.640 -0.003 0.000 0.211 603 D C -0.121 176.118 176.300 -0.102 0.000 1.077 603 D CA -0.125 53.825 54.000 -0.083 0.000 0.842 603 D CB 0.241 40.984 40.800 -0.095 0.000 0.947 603 D HN 0.317 nan 8.370 nan 0.000 0.509 604 L N 2.784 123.950 121.223 -0.094 0.000 2.433 604 L HA 0.239 4.577 4.340 -0.003 0.000 0.275 604 L C -2.336 174.500 176.870 -0.057 0.000 1.128 604 L CA -1.297 53.485 54.840 -0.097 0.000 0.875 604 L CB 0.366 42.384 42.059 -0.068 0.000 1.171 604 L HN -0.275 nan 8.230 nan 0.000 0.463 605 P HA 0.052 nan 4.420 nan 0.000 0.269 605 P C 0.786 178.091 177.300 0.008 0.000 1.209 605 P CA -0.294 62.799 63.100 -0.011 0.000 0.776 605 P CB 0.392 32.097 31.700 0.008 0.000 0.876 606 C N 1.262 120.571 119.300 0.014 0.000 2.422 606 C HA -0.114 4.345 4.460 -0.003 0.000 0.279 606 C C 1.973 176.979 174.990 0.027 0.000 1.305 606 C CA 0.566 59.593 59.018 0.015 0.000 1.757 606 C CB -1.648 26.100 27.740 0.014 0.000 1.962 606 C HN 0.584 nan 8.230 nan 0.000 0.499 607 E N 1.103 121.331 120.200 0.046 0.000 2.118 607 E HA -0.137 4.212 4.350 -0.003 0.000 0.195 607 E C 2.140 178.778 176.600 0.063 0.000 0.992 607 E CA 1.268 57.706 56.400 0.063 0.000 0.804 607 E CB -0.091 29.669 29.700 0.100 0.000 0.741 607 E HN 0.635 nan 8.360 nan 0.000 0.458 608 I N 1.330 121.943 120.570 0.071 0.000 2.353 608 I HA -0.178 3.990 4.170 -0.003 0.000 0.248 608 I C 2.044 178.196 176.117 0.058 0.000 1.119 608 I CA 1.218 62.582 61.300 0.106 0.000 1.417 608 I CB -1.042 37.032 38.000 0.123 0.000 1.078 608 I HN 0.151 nan 8.210 nan 0.000 0.421 609 E N 0.890 121.109 120.200 0.031 0.000 2.070 609 E HA -0.230 4.119 4.350 -0.003 0.000 0.197 609 E C 2.294 178.878 176.600 -0.027 0.000 1.004 609 E CA 1.169 57.573 56.400 0.007 0.000 0.805 609 E CB -0.175 29.527 29.700 0.003 0.000 0.744 609 E HN 0.478 nan 8.360 nan 0.000 0.451 610 R N 0.687 121.172 120.500 -0.025 0.000 2.105 610 R HA -0.138 4.200 4.340 -0.003 0.000 0.239 610 R C 2.150 178.389 176.300 -0.101 0.000 1.135 610 R CA 0.996 57.070 56.100 -0.045 0.000 0.967 610 R CB -0.219 30.070 30.300 -0.019 0.000 0.861 610 R HN 0.201 nan 8.270 nan 0.000 0.442 611 E N 0.842 120.960 120.200 -0.137 0.000 2.106 611 E HA -0.104 4.244 4.350 -0.003 0.000 0.192 611 E C 2.141 178.412 176.600 -0.548 0.000 0.984 611 E CA 0.802 57.010 56.400 -0.319 0.000 0.806 611 E CB -0.186 29.320 29.700 -0.325 0.000 0.750 611 E HN 0.371 nan 8.360 nan 0.000 0.458 612 I N 0.792 121.130 120.570 -0.386 0.000 2.163 612 I HA -0.290 3.879 4.170 -0.003 0.000 0.243 612 I C 2.511 178.531 176.117 -0.162 0.000 1.085 612 I CA 0.828 61.980 61.300 -0.247 0.000 1.347 612 I CB -0.250 37.746 38.000 -0.007 0.000 1.044 612 I HN 0.082 nan 8.210 nan 0.000 0.408 613 L N 0.977 122.130 121.223 -0.117 0.000 2.056 613 L HA -0.103 4.236 4.340 -0.003 0.000 0.207 613 L C 2.558 179.370 176.870 -0.097 0.000 1.078 613 L CA 2.022 56.816 54.840 -0.077 0.000 0.749 613 L CB -0.721 41.305 42.059 -0.055 0.000 0.901 613 L HN 0.184 nan 8.230 nan 0.000 0.433 614 A N -0.627 122.111 122.820 -0.136 0.000 1.940 614 A HA -0.221 4.098 4.320 -0.003 0.000 0.219 614 A C 2.232 179.718 177.584 -0.163 0.000 1.176 614 A CA 2.040 53.990 52.037 -0.145 0.000 0.631 614 A CB -0.993 17.909 19.000 -0.163 0.000 0.814 614 A HN 0.491 nan 8.150 nan 0.000 0.446 615 L N 0.698 121.800 121.223 -0.202 0.000 2.027 615 L HA -0.146 4.192 4.340 -0.003 0.000 0.206 615 L C 2.479 179.315 176.870 -0.057 0.000 1.074 615 L CA 2.756 57.511 54.840 -0.141 0.000 0.745 615 L CB -0.662 41.334 42.059 -0.104 0.000 0.898 615 L HN 0.581 nan 8.230 nan 0.000 0.433 616 K N -0.951 119.427 120.400 -0.036 0.000 2.063 616 K HA -0.256 4.062 4.320 -0.003 0.000 0.208 616 K C 1.900 178.489 176.600 -0.018 0.000 1.048 616 K CA 2.040 58.326 56.287 -0.002 0.000 0.928 616 K CB -0.594 31.909 32.500 0.006 0.000 0.713 616 K HN 0.521 nan 8.250 nan 0.000 0.442 617 Q N 0.501 120.276 119.800 -0.042 0.000 2.020 617 Q HA -0.079 4.259 4.340 -0.003 0.000 0.202 617 Q C 2.383 178.355 176.000 -0.047 0.000 0.982 617 Q CA 1.689 57.467 55.803 -0.042 0.000 0.838 617 Q CB -0.104 28.604 28.738 -0.051 0.000 0.899 617 Q HN 0.369 nan 8.270 nan 0.000 0.423 618 R N 0.323 120.779 120.500 -0.072 0.000 2.091 618 R HA -0.127 4.212 4.340 -0.003 0.000 0.238 618 R C 2.232 178.496 176.300 -0.062 0.000 1.136 618 R CA 1.272 57.322 56.100 -0.083 0.000 0.959 618 R CB -0.361 29.860 30.300 -0.132 0.000 0.856 618 R HN 0.306 nan 8.270 nan 0.000 0.437 619 I N 0.793 121.341 120.570 -0.038 0.000 2.394 619 I HA -0.227 3.941 4.170 -0.003 0.000 0.251 619 I C 2.428 178.551 176.117 0.010 0.000 1.136 619 I CA 1.246 62.545 61.300 -0.002 0.000 1.425 619 I CB -0.282 37.755 38.000 0.062 0.000 1.079 619 I HN 0.221 nan 8.210 nan 0.000 0.425 620 S N -0.032 115.670 115.700 0.003 0.000 2.447 620 S HA -0.221 4.248 4.470 -0.003 0.000 0.233 620 S C 1.880 176.480 174.600 -0.001 0.000 1.006 620 S CA 0.781 58.984 58.200 0.006 0.000 0.957 620 S CB -0.239 62.961 63.200 -0.000 0.000 0.773 620 S HN 0.400 nan 8.310 nan 0.000 0.507 621 Q N 1.089 120.882 119.800 -0.012 0.000 2.451 621 Q HA 0.274 4.613 4.340 -0.003 0.000 0.206 621 Q C 0.931 176.925 176.000 -0.010 0.000 0.947 621 Q CA 0.068 55.863 55.803 -0.014 0.000 0.937 621 Q CB -0.169 28.555 28.738 -0.024 0.000 1.025 621 Q HN 0.883 nan 8.270 nan 0.000 0.511 622 M N 0.000 119.596 119.600 -0.006 0.000 2.572 622 M HA 0.000 4.478 4.480 -0.003 0.000 0.227 622 M CA 0.000 55.299 55.300 -0.001 0.000 0.988 622 M CB 0.000 32.598 32.600 -0.003 0.000 1.302 622 M HN 0.000 nan 8.290 nan 0.000 0.411