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 1qs0_1_B DATA FIRST_RESID 2 DATA SEQUENCE ATTTXTXIQA LRSAXDVXLE RDDNVVVYGQ DVGYFGGVFR CTEGLQTKYG DATA SEQUENCE KSRVFDAPIS ESGIVGTAVG XGAYGLRPVV EIQFADYFYP ASDQIVSEXA DATA SEQUENCE RLRYRSAGEF IAPLTLRXPC GGGIYGGQTH SQSPEAXFTQ VCGLRTVXPS DATA SEQUENCE NPYDAKGLLI ASIECDDPVI FLEPKRLYNG PFDGHHDRPV TPWSKHPHSA DATA SEQUENCE VPDGYYTVPL DKAAITRPGN DVSVLTYGTT VYVAQVAAEE SGVDAEVIDL DATA SEQUENCE RSLWPLDLDT IVESVKKTGR CVVVHEATRT CGFGAELVSL VQEHCFHHLE DATA SEQUENCE APIERVTGWD TPYPHAQEWA YFPGPSRVGA ALKKVXEV VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.603 177.584 0.032 0.000 1.274 2 A CA 0.000 52.053 52.037 0.027 0.000 0.836 2 A CB 0.000 19.015 19.000 0.026 0.000 0.831 3 T N 0.413 114.984 114.554 0.029 0.000 2.900 3 T HA 0.772 5.122 4.350 -0.000 0.000 0.303 3 T C -0.987 173.736 174.700 0.039 0.000 1.142 3 T CA -0.112 62.009 62.100 0.035 0.000 1.007 3 T CB 1.912 70.791 68.868 0.019 0.000 1.156 3 T HN 0.902 nan 8.240 nan 0.000 0.490 4 T N 1.629 116.213 114.554 0.051 0.000 2.903 4 T HA 0.612 4.962 4.350 -0.000 0.000 0.299 4 T C -0.129 174.607 174.700 0.060 0.000 1.093 4 T CA -0.631 61.499 62.100 0.050 0.000 1.002 4 T CB 1.949 70.846 68.868 0.049 0.000 1.127 4 T HN 0.570 nan 8.240 nan 0.000 0.488 10 Q N 1.799 121.574 119.800 -0.041 0.000 2.167 10 Q HA -0.012 4.328 4.340 -0.000 0.000 0.202 10 Q C 2.238 178.224 176.000 -0.024 0.000 0.970 10 Q CA 1.724 57.513 55.803 -0.025 0.000 0.855 10 Q CB 0.026 28.768 28.738 0.007 0.000 0.911 10 Q HN 0.616 nan 8.270 nan 0.000 0.438 11 A N 1.298 124.100 122.820 -0.030 0.000 1.841 11 A HA -0.142 4.178 4.320 -0.000 0.000 0.214 11 A C 2.114 179.670 177.584 -0.048 0.000 1.195 11 A CA 1.024 53.042 52.037 -0.031 0.000 0.611 11 A CB -0.764 18.208 19.000 -0.046 0.000 0.835 11 A HN 0.263 nan 8.150 nan 0.000 0.443 12 L N -0.884 120.318 121.223 -0.035 0.000 2.043 12 L HA -0.232 4.108 4.340 -0.000 0.000 0.212 12 L C 2.781 179.607 176.870 -0.074 0.000 1.075 12 L CA 1.982 56.795 54.840 -0.044 0.000 0.752 12 L CB -0.538 41.532 42.059 0.019 0.000 0.891 12 L HN 0.471 nan 8.230 nan 0.000 0.432 13 R N -0.356 120.107 120.500 -0.062 0.000 2.105 13 R HA -0.189 4.151 4.340 -0.000 0.000 0.239 13 R C 2.567 178.841 176.300 -0.044 0.000 1.135 13 R CA 1.701 57.768 56.100 -0.056 0.000 0.967 13 R CB -0.204 30.065 30.300 -0.051 0.000 0.861 13 R HN 0.210 nan 8.270 nan 0.000 0.442 14 S N -0.009 115.667 115.700 -0.039 0.000 2.368 14 S HA 0.049 4.519 4.470 -0.000 0.000 0.224 14 S C 0.970 175.535 174.600 -0.057 0.000 1.029 14 S CA 0.591 58.776 58.200 -0.025 0.000 0.988 14 S CB -0.321 62.875 63.200 -0.007 0.000 0.838 14 S HN 0.525 nan 8.310 nan 0.000 0.462 21 E N -0.179 119.852 120.200 -0.282 0.000 2.276 21 E HA -0.007 4.343 4.350 -0.000 0.000 0.193 21 E C 2.109 178.683 176.600 -0.044 0.000 0.983 21 E CA 1.218 57.606 56.400 -0.021 0.000 0.861 21 E CB 0.177 29.966 29.700 0.150 0.000 0.817 21 E HN 0.327 nan 8.360 nan 0.000 0.485 22 R N -0.186 120.252 120.500 -0.104 0.000 2.127 22 R HA 0.058 4.398 4.340 -0.000 0.000 0.217 22 R C -0.275 175.950 176.300 -0.125 0.000 1.074 22 R CA 1.107 57.129 56.100 -0.131 0.000 0.991 22 R CB 0.302 30.474 30.300 -0.214 0.000 0.895 22 R HN 0.028 nan 8.270 nan 0.000 0.450 23 D N -0.140 120.185 120.400 -0.126 0.000 2.505 23 D HA 0.072 4.712 4.640 -0.000 0.000 0.250 23 D C -0.386 175.866 176.300 -0.081 0.000 1.164 23 D CA -0.397 53.544 54.000 -0.100 0.000 0.870 23 D CB 1.353 42.089 40.800 -0.106 0.000 1.160 23 D HN -0.036 nan 8.370 nan 0.000 0.549 24 D N 2.237 122.609 120.400 -0.047 0.000 2.311 24 D HA -0.134 4.506 4.640 -0.000 0.000 0.212 24 D C 0.781 177.073 176.300 -0.012 0.000 0.972 24 D CA 0.690 54.677 54.000 -0.022 0.000 0.887 24 D CB 0.386 41.187 40.800 0.002 0.000 0.915 24 D HN 0.429 nan 8.370 nan 0.000 0.497 25 N N 0.207 118.899 118.700 -0.014 0.000 2.398 25 N HA -0.018 4.721 4.740 -0.000 0.000 0.188 25 N C 0.204 175.709 175.510 -0.009 0.000 1.122 25 N CA 0.059 53.115 53.050 0.010 0.000 0.866 25 N CB 0.854 39.354 38.487 0.021 0.000 0.970 25 N HN 0.028 nan 8.380 nan 0.000 0.462 26 V N 1.624 121.506 119.914 -0.053 0.000 2.530 26 V HA 0.188 4.307 4.120 -0.000 0.000 0.282 26 V C 0.394 176.448 176.094 -0.068 0.000 1.048 26 V CA -0.243 62.009 62.300 -0.080 0.000 0.997 26 V CB 1.634 33.374 31.823 -0.138 0.000 0.987 26 V HN -0.198 nan 8.190 nan 0.000 0.477 27 V N 5.203 125.091 119.914 -0.042 0.000 2.876 27 V HA 0.591 4.711 4.120 -0.000 0.000 0.312 27 V C -0.603 175.453 176.094 -0.063 0.000 1.085 27 V CA -0.512 61.788 62.300 0.000 0.000 0.945 27 V CB 2.605 34.504 31.823 0.127 0.000 1.017 27 V HN 0.594 nan 8.190 nan 0.000 0.428 28 V N 5.273 125.131 119.914 -0.093 0.000 2.531 28 V HA 0.729 4.849 4.120 -0.000 0.000 0.301 28 V C -1.175 174.777 176.094 -0.237 0.000 1.034 28 V CA -0.615 61.579 62.300 -0.176 0.000 0.865 28 V CB 1.508 33.244 31.823 -0.145 0.000 0.995 28 V HN 0.948 nan 8.190 nan 0.000 0.424 29 Y N 2.038 122.097 120.300 -0.402 0.000 2.662 29 Y HA 0.937 5.487 4.550 -0.000 0.000 0.334 29 Y C -0.314 175.452 175.900 -0.223 0.000 1.185 29 Y CA -0.297 57.495 58.100 -0.514 0.000 1.074 29 Y CB 1.456 39.205 38.460 -1.185 0.000 1.330 29 Y HN 1.082 nan 8.280 nan 0.000 0.458 30 G N 0.839 109.675 108.800 0.059 0.000 2.315 30 G HA2 0.297 4.257 3.960 -0.000 0.000 0.294 30 G HA3 0.297 4.257 3.960 -0.000 0.000 0.294 30 G C -2.109 172.869 174.900 0.130 0.000 1.300 30 G CA -1.367 43.776 45.100 0.072 0.000 0.843 30 G HN 0.776 nan 8.290 nan 0.000 0.527 31 Q N 0.903 120.780 119.800 0.129 0.000 2.271 31 Q HA 0.314 4.654 4.340 -0.000 0.000 0.273 31 Q C -0.139 175.956 176.000 0.158 0.000 1.051 31 Q CA 0.728 56.613 55.803 0.137 0.000 0.901 31 Q CB 0.423 29.235 28.738 0.123 0.000 1.174 31 Q HN 0.557 nan 8.270 nan 0.000 0.385 32 D N 1.009 121.513 120.400 0.173 0.000 3.046 32 D HA -0.197 4.443 4.640 -0.000 0.000 0.210 32 D C 0.617 177.076 176.300 0.264 0.000 1.124 32 D CA 0.725 54.872 54.000 0.244 0.000 0.986 32 D CB -1.126 39.850 40.800 0.293 0.000 1.118 32 D HN 0.392 nan 8.370 nan 0.000 0.416 33 V N 0.186 120.203 119.914 0.172 0.000 2.626 33 V HA -0.091 4.029 4.120 -0.000 0.000 0.252 33 V C 2.408 178.568 176.094 0.110 0.000 1.067 33 V CA 2.181 64.545 62.300 0.107 0.000 1.081 33 V CB -0.213 31.637 31.823 0.045 0.000 0.686 33 V HN 0.421 nan 8.190 nan 0.000 0.468 34 G N -1.435 107.466 108.800 0.167 0.000 2.830 34 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.172 34 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.172 34 G C 1.179 176.205 174.900 0.210 0.000 1.782 34 G CA 0.790 46.006 45.100 0.193 0.000 0.900 34 G HN 0.330 nan 8.290 nan 0.000 0.389 35 Y N 0.051 120.438 120.300 0.146 0.000 2.069 35 Y HA -0.251 4.299 4.550 -0.000 0.000 0.278 35 Y C 2.458 178.468 175.900 0.184 0.000 1.175 35 Y CA 2.548 60.732 58.100 0.140 0.000 1.134 35 Y CB -0.396 38.140 38.460 0.127 0.000 0.965 35 Y HN 0.217 nan 8.280 nan 0.000 0.498 36 F N 0.186 120.263 119.950 0.213 0.000 2.171 36 F HA 0.025 4.552 4.527 -0.000 0.000 0.300 36 F C 2.067 177.880 175.800 0.022 0.000 1.090 36 F CA 1.869 59.939 58.000 0.118 0.000 1.293 36 F CB -0.625 38.450 39.000 0.125 0.000 1.013 36 F HN 0.235 nan 8.300 nan 0.000 0.486 37 G N -0.486 108.301 108.800 -0.022 0.000 2.144 37 G HA2 0.169 4.129 3.960 -0.000 0.000 0.218 37 G HA3 0.169 4.129 3.960 -0.000 0.000 0.218 37 G C 0.725 175.505 174.900 -0.199 0.000 0.988 37 G CA 0.324 45.327 45.100 -0.161 0.000 0.659 37 G HN 1.546 nan 8.290 nan 0.000 0.522 38 G N -2.300 106.434 108.800 -0.110 0.000 2.712 38 G HA2 0.223 4.183 3.960 -0.000 0.000 0.686 38 G HA3 0.223 4.183 3.960 -0.000 0.000 0.686 38 G C 0.892 175.731 174.900 -0.102 0.000 1.181 38 G CA 0.602 45.696 45.100 -0.011 0.000 0.762 38 G HN 1.794 nan 8.290 nan 0.000 0.641 39 V N -1.229 118.751 119.914 0.110 0.000 3.241 39 V HA 0.282 4.402 4.120 -0.000 0.000 0.269 39 V C 1.720 177.626 176.094 -0.315 0.000 1.151 39 V CA 2.126 64.454 62.300 0.047 0.000 1.158 39 V CB -0.746 31.075 31.823 -0.004 0.000 0.764 39 V HN 0.788 nan 8.190 nan 0.000 0.508 40 F N -0.073 119.848 119.950 -0.048 0.000 2.688 40 F HA 0.534 5.061 4.527 -0.000 0.000 0.310 40 F C 1.501 177.154 175.800 -0.245 0.000 1.098 40 F CA -0.527 57.389 58.000 -0.139 0.000 1.228 40 F CB 0.303 39.184 39.000 -0.198 0.000 1.042 40 F HN -0.044 nan 8.300 nan 0.000 0.557 41 R N -1.941 118.476 120.500 -0.137 0.000 3.977 41 R HA -0.251 4.088 4.340 -0.000 0.000 0.428 41 R C 1.116 177.328 176.300 -0.147 0.000 1.079 41 R CA 0.814 56.798 56.100 -0.194 0.000 1.269 41 R CB -2.673 27.533 30.300 -0.157 0.000 1.856 41 R HN 0.386 nan 8.270 nan 0.000 0.551 42 C N 0.200 119.425 119.300 -0.124 0.000 2.413 42 C HA -0.070 4.389 4.460 -0.000 0.000 0.292 42 C C 2.003 176.943 174.990 -0.083 0.000 1.435 42 C CA 1.443 60.389 59.018 -0.121 0.000 1.791 42 C CB -0.857 26.817 27.740 -0.109 0.000 1.784 42 C HN 0.692 nan 8.230 nan 0.000 0.548 43 T N -3.381 111.126 114.554 -0.078 0.000 3.339 43 T HA 0.144 4.494 4.350 -0.000 0.000 0.292 43 T C -0.153 174.511 174.700 -0.060 0.000 1.012 43 T CA -0.147 61.919 62.100 -0.056 0.000 0.937 43 T CB -0.179 68.668 68.868 -0.036 0.000 1.164 43 T HN 0.297 nan 8.240 nan 0.000 0.509 44 E N 1.647 121.793 120.200 -0.090 0.000 2.465 44 E HA 0.279 4.629 4.350 -0.000 0.000 0.260 44 E C 1.513 178.073 176.600 -0.066 0.000 0.980 44 E CA 1.345 57.683 56.400 -0.103 0.000 0.927 44 E CB 0.551 30.182 29.700 -0.115 0.000 0.934 44 E HN 0.673 nan 8.360 nan 0.000 0.459 45 G N 3.275 112.027 108.800 -0.080 0.000 2.228 45 G HA2 -0.359 3.601 3.960 -0.000 0.000 0.270 45 G HA3 -0.359 3.601 3.960 -0.000 0.000 0.270 45 G C 1.075 175.967 174.900 -0.014 0.000 0.976 45 G CA 0.739 45.801 45.100 -0.063 0.000 0.636 45 G HN 0.529 nan 8.290 nan 0.000 0.542 46 L N -0.250 120.992 121.223 0.030 0.000 2.079 46 L HA -0.130 4.210 4.340 -0.000 0.000 0.210 46 L C 2.861 179.835 176.870 0.174 0.000 1.081 46 L CA 2.224 57.146 54.840 0.137 0.000 0.752 46 L CB -0.397 41.722 42.059 0.101 0.000 0.896 46 L HN 0.540 nan 8.230 nan 0.000 0.433 47 Q N -0.487 119.371 119.800 0.097 0.000 2.137 47 Q HA -0.153 4.187 4.340 -0.000 0.000 0.198 47 Q C 2.044 178.091 176.000 0.077 0.000 0.960 47 Q CA 1.737 57.611 55.803 0.118 0.000 0.847 47 Q CB 0.130 28.940 28.738 0.120 0.000 0.915 47 Q HN 0.390 nan 8.270 nan 0.000 0.448 48 T N 0.898 115.459 114.554 0.011 0.000 2.788 48 T HA -0.144 4.206 4.350 -0.000 0.000 0.268 48 T C 1.624 176.292 174.700 -0.054 0.000 1.044 48 T CA 1.520 63.606 62.100 -0.023 0.000 1.139 48 T CB -0.065 68.763 68.868 -0.067 0.000 0.867 48 T HN 0.257 nan 8.240 nan 0.000 0.454 49 K N -0.442 119.897 120.400 -0.102 0.000 2.137 49 K HA 0.024 4.344 4.320 -0.000 0.000 0.202 49 K C 1.205 177.559 176.600 -0.410 0.000 1.052 49 K CA 0.905 57.018 56.287 -0.291 0.000 0.961 49 K CB 0.093 32.331 32.500 -0.437 0.000 0.741 49 K HN 0.412 nan 8.250 nan 0.000 0.452 50 Y N -0.375 119.933 120.300 0.013 0.000 2.445 50 Y HA 0.278 4.828 4.550 -0.000 0.000 0.247 50 Y C 0.604 176.528 175.900 0.039 0.000 1.129 50 Y CA 0.092 58.205 58.100 0.022 0.000 1.251 50 Y CB 1.562 40.033 38.460 0.018 0.000 1.176 50 Y HN 0.213 nan 8.280 nan 0.000 0.522 51 G N 0.639 109.537 108.800 0.162 0.000 2.699 51 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.686 51 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.686 51 G C 0.124 175.125 174.900 0.167 0.000 1.301 51 G CA -0.428 44.752 45.100 0.134 0.000 0.816 51 G HN 0.195 nan 8.290 nan 0.000 0.595 52 K N 0.120 120.606 120.400 0.144 0.000 2.103 52 K HA -0.037 4.283 4.320 -0.000 0.000 0.207 52 K C 2.778 179.508 176.600 0.216 0.000 1.048 52 K CA 1.942 58.333 56.287 0.172 0.000 0.930 52 K CB -0.211 32.339 32.500 0.085 0.000 0.716 52 K HN 0.366 nan 8.250 nan 0.000 0.444 53 S N 0.341 116.119 115.700 0.129 0.000 2.474 53 S HA -0.012 4.458 4.470 -0.000 0.000 0.235 53 S C 1.551 176.300 174.600 0.249 0.000 0.997 53 S CA 0.832 59.100 58.200 0.113 0.000 0.949 53 S CB 0.005 63.229 63.200 0.041 0.000 0.766 53 S HN 0.217 nan 8.310 nan 0.000 0.517 54 R N 0.141 120.792 120.500 0.251 0.000 2.142 54 R HA 0.278 4.617 4.340 -0.000 0.000 0.204 54 R C -0.010 176.380 176.300 0.149 0.000 1.059 54 R CA 0.532 56.742 56.100 0.183 0.000 1.055 54 R CB 0.056 30.429 30.300 0.121 0.000 0.976 54 R HN 0.201 nan 8.270 nan 0.000 0.483 55 V N 2.952 122.980 119.914 0.190 0.000 2.483 55 V HA 0.425 4.545 4.120 -0.000 0.000 0.297 55 V C -0.923 175.288 176.094 0.195 0.000 1.027 55 V CA -0.856 61.487 62.300 0.072 0.000 0.855 55 V CB 1.420 33.294 31.823 0.086 0.000 0.995 55 V HN 0.194 nan 8.190 nan 0.000 0.424 56 F N 0.804 120.833 119.950 0.132 0.000 2.686 56 F HA 0.681 5.208 4.527 -0.000 0.000 0.311 56 F C -0.624 175.261 175.800 0.142 0.000 1.128 56 F CA -1.254 56.813 58.000 0.112 0.000 0.946 56 F CB 1.071 40.098 39.000 0.046 0.000 1.336 56 F HN 0.329 nan 8.300 nan 0.000 0.457 57 D N 1.369 121.996 120.400 0.378 0.000 2.341 57 D HA 0.531 5.171 4.640 -0.000 0.000 0.245 57 D C -0.426 176.075 176.300 0.335 0.000 1.106 57 D CA 0.327 54.493 54.000 0.277 0.000 0.905 57 D CB 1.887 42.815 40.800 0.214 0.000 1.202 57 D HN 0.890 nan 8.370 nan 0.000 0.426 58 A N 2.251 125.224 122.820 0.256 0.000 2.423 58 A HA 0.682 5.002 4.320 -0.000 0.000 0.304 58 A C -2.539 175.139 177.584 0.157 0.000 1.104 58 A CA -1.310 50.876 52.037 0.248 0.000 0.757 58 A CB 1.084 20.281 19.000 0.328 0.000 1.313 58 A HN 0.278 nan 8.150 nan 0.000 0.423 59 P HA 0.252 nan 4.420 nan 0.000 0.271 59 P C -0.505 176.843 177.300 0.079 0.000 1.233 59 P CA -0.160 62.987 63.100 0.079 0.000 0.789 59 P CB 0.291 32.027 31.700 0.061 0.000 0.951 60 I N 0.828 121.427 120.570 0.049 0.000 2.366 60 I HA 0.082 4.252 4.170 -0.000 0.000 0.302 60 I C 0.491 176.631 176.117 0.038 0.000 1.194 60 I CA 0.716 62.038 61.300 0.036 0.000 1.667 60 I CB -0.840 37.161 38.000 0.001 0.000 1.501 60 I HN 0.151 nan 8.210 nan 0.000 0.776 61 S N 3.049 118.788 115.700 0.065 0.000 2.737 61 S HA 0.299 4.769 4.470 -0.000 0.000 0.269 61 S C 0.542 175.196 174.600 0.089 0.000 1.150 61 S CA -0.641 57.598 58.200 0.066 0.000 1.077 61 S CB 1.007 64.246 63.200 0.065 0.000 1.075 61 S HN 0.450 nan 8.310 nan 0.000 0.476 62 E N 2.121 122.374 120.200 0.089 0.000 2.028 62 E HA -0.100 4.249 4.350 -0.000 0.000 0.191 62 E C 2.215 178.876 176.600 0.102 0.000 0.988 62 E CA 1.943 58.407 56.400 0.107 0.000 0.799 62 E CB -0.278 29.496 29.700 0.124 0.000 0.755 62 E HN 0.774 nan 8.360 nan 0.000 0.447 63 S N -0.076 115.679 115.700 0.092 0.000 2.387 63 S HA -0.154 4.316 4.470 -0.000 0.000 0.230 63 S C 2.234 176.886 174.600 0.087 0.000 1.035 63 S CA 1.242 59.494 58.200 0.086 0.000 1.014 63 S CB -1.030 62.214 63.200 0.072 0.000 0.836 63 S HN 0.325 nan 8.310 nan 0.000 0.466 64 G N 1.354 110.208 108.800 0.090 0.000 2.403 64 G HA2 0.058 4.018 3.960 -0.000 0.000 0.216 64 G HA3 0.058 4.018 3.960 -0.000 0.000 0.216 64 G C 1.408 176.396 174.900 0.146 0.000 1.154 64 G CA 0.686 45.846 45.100 0.099 0.000 0.784 64 G HN 0.548 nan 8.290 nan 0.000 0.538 65 I N 0.331 120.998 120.570 0.162 0.000 2.202 65 I HA -0.140 4.030 4.170 -0.000 0.000 0.242 65 I C 2.714 178.922 176.117 0.152 0.000 1.091 65 I CA 0.635 62.067 61.300 0.221 0.000 1.368 65 I CB -0.058 38.026 38.000 0.141 0.000 1.058 65 I HN 0.033 nan 8.210 nan 0.000 0.410 66 V N 0.620 120.588 119.914 0.090 0.000 2.379 66 V HA -0.120 4.000 4.120 -0.000 0.000 0.245 66 V C 2.541 178.682 176.094 0.078 0.000 1.044 66 V CA 1.889 64.223 62.300 0.057 0.000 1.036 66 V CB -1.325 30.531 31.823 0.054 0.000 0.664 66 V HN 0.540 nan 8.190 nan 0.000 0.453 67 G N 0.951 109.804 108.800 0.088 0.000 2.459 67 G HA2 -0.322 3.638 3.960 -0.000 0.000 0.217 67 G HA3 -0.322 3.638 3.960 -0.000 0.000 0.217 67 G C 1.812 176.764 174.900 0.087 0.000 1.183 67 G CA 1.938 47.084 45.100 0.076 0.000 0.776 67 G HN 0.560 nan 8.290 nan 0.000 0.552 68 T N -0.464 114.162 114.554 0.121 0.000 2.833 68 T HA 0.157 4.507 4.350 -0.000 0.000 0.269 68 T C 2.528 177.330 174.700 0.171 0.000 1.054 68 T CA 1.764 63.941 62.100 0.128 0.000 1.135 68 T CB -0.355 68.595 68.868 0.136 0.000 0.869 68 T HN 0.383 nan 8.240 nan 0.000 0.466 69 A N 1.102 124.051 122.820 0.215 0.000 1.898 69 A HA 0.097 4.416 4.320 -0.000 0.000 0.216 69 A C 2.632 180.281 177.584 0.108 0.000 1.181 69 A CA 1.427 53.575 52.037 0.186 0.000 0.620 69 A CB -1.081 17.966 19.000 0.079 0.000 0.819 69 A HN 0.405 nan 8.150 nan 0.000 0.442 70 V N 0.198 120.160 119.914 0.080 0.000 2.295 70 V HA -0.097 4.023 4.120 -0.000 0.000 0.246 70 V C 2.031 178.164 176.094 0.066 0.000 1.049 70 V CA 1.232 63.568 62.300 0.061 0.000 1.024 70 V CB -1.494 30.355 31.823 0.043 0.000 0.648 70 V HN 0.625 nan 8.190 nan 0.000 0.447 74 A N 0.304 123.235 122.820 0.184 0.000 1.940 74 A HA 0.024 4.344 4.320 -0.000 0.000 0.219 74 A C 2.006 179.760 177.584 0.285 0.000 1.176 74 A CA 2.112 54.305 52.037 0.261 0.000 0.631 74 A CB -0.671 18.405 19.000 0.127 0.000 0.814 74 A HN 0.777 nan 8.150 nan 0.000 0.446 75 Y N -0.363 120.009 120.300 0.120 0.000 2.200 75 Y HA 0.162 4.712 4.550 -0.000 0.000 0.290 75 Y C 1.577 177.524 175.900 0.079 0.000 1.137 75 Y CA 1.895 60.053 58.100 0.097 0.000 1.163 75 Y CB 0.024 38.524 38.460 0.067 0.000 0.988 75 Y HN 0.439 nan 8.280 nan 0.000 0.518 76 G N -0.455 108.501 108.800 0.260 0.000 2.407 76 G HA2 -0.062 3.898 3.960 -0.000 0.000 0.210 76 G HA3 -0.062 3.898 3.960 -0.000 0.000 0.210 76 G C -0.472 174.536 174.900 0.180 0.000 1.015 76 G CA -0.119 45.065 45.100 0.140 0.000 0.807 76 G HN 0.231 nan 8.290 nan 0.000 0.539 77 L N -0.141 121.209 121.223 0.211 0.000 2.400 77 L HA 0.691 5.031 4.340 -0.000 0.000 0.264 77 L C 0.899 177.816 176.870 0.078 0.000 1.061 77 L CA -1.102 53.820 54.840 0.136 0.000 0.799 77 L CB 1.423 43.560 42.059 0.130 0.000 1.240 77 L HN 0.089 nan 8.230 nan 0.000 0.461 78 R N 1.744 122.267 120.500 0.038 0.000 2.396 78 R HA 0.336 4.676 4.340 -0.000 0.000 0.292 78 R C -2.579 173.708 176.300 -0.021 0.000 1.240 78 R CA -1.589 54.509 56.100 -0.002 0.000 1.270 78 R CB 0.866 31.148 30.300 -0.031 0.000 1.108 78 R HN 0.232 nan 8.270 nan 0.000 0.573 79 P HA 0.064 nan 4.420 nan 0.000 0.282 79 P C -0.920 176.297 177.300 -0.138 0.000 1.274 79 P CA -0.252 62.819 63.100 -0.047 0.000 0.770 79 P CB 1.406 33.107 31.700 0.001 0.000 0.867 80 V N 5.628 125.429 119.914 -0.189 0.000 2.293 80 V HA 0.261 4.381 4.120 -0.000 0.000 0.275 80 V C 0.257 176.166 176.094 -0.308 0.000 1.021 80 V CA -0.522 61.646 62.300 -0.220 0.000 0.815 80 V CB 1.567 33.268 31.823 -0.203 0.000 1.025 80 V HN 0.293 nan 8.190 nan 0.000 0.448 81 V N 4.555 124.271 119.914 -0.330 0.000 2.769 81 V HA 0.601 4.721 4.120 -0.000 0.000 0.312 81 V C -0.178 175.777 176.094 -0.231 0.000 1.058 81 V CA -0.350 61.696 62.300 -0.423 0.000 0.952 81 V CB 2.207 33.690 31.823 -0.566 0.000 1.019 81 V HN 0.958 nan 8.190 nan 0.000 0.445 82 E N 3.989 124.081 120.200 -0.181 0.000 2.235 82 E HA 0.574 4.924 4.350 -0.000 0.000 0.265 82 E C -1.460 175.145 176.600 0.008 0.000 0.940 82 E CA -0.732 55.634 56.400 -0.057 0.000 0.819 82 E CB 1.929 31.620 29.700 -0.015 0.000 1.206 82 E HN 0.636 nan 8.360 nan 0.000 0.409 83 I N 4.205 124.814 120.570 0.066 0.000 2.493 83 I HA 0.057 4.226 4.170 -0.000 0.000 0.279 83 I C 1.183 177.421 176.117 0.201 0.000 1.045 83 I CA -0.381 61.005 61.300 0.143 0.000 1.106 83 I CB 1.543 39.638 38.000 0.159 0.000 1.216 83 I HN 0.704 nan 8.210 nan 0.000 0.459 84 Q N 3.416 123.370 119.800 0.258 0.000 2.188 84 Q HA -0.212 4.128 4.340 -0.000 0.000 0.217 84 Q C -0.511 175.667 176.000 0.298 0.000 1.018 84 Q CA 2.191 58.199 55.803 0.342 0.000 0.910 84 Q CB 0.044 29.067 28.738 0.475 0.000 0.979 84 Q HN 0.451 nan 8.270 nan 0.000 0.413 85 F N -3.456 116.650 119.950 0.259 0.000 2.581 85 F HA 0.384 4.910 4.527 -0.000 0.000 0.311 85 F C 0.444 176.263 175.800 0.032 0.000 1.113 85 F CA -0.251 57.803 58.000 0.091 0.000 0.935 85 F CB 1.258 40.184 39.000 -0.124 0.000 1.232 85 F HN -0.169 nan 8.300 nan 0.000 0.445 86 A N 1.270 124.176 122.820 0.143 0.000 2.024 86 A HA -0.186 4.134 4.320 -0.000 0.000 0.220 86 A C 1.530 179.229 177.584 0.191 0.000 1.164 86 A CA 2.241 54.375 52.037 0.161 0.000 0.643 86 A CB -0.758 18.292 19.000 0.082 0.000 0.806 86 A HN 0.862 nan 8.150 nan 0.000 0.451 87 D N -1.533 118.864 120.400 -0.005 0.000 2.265 87 D HA -0.144 4.496 4.640 -0.000 0.000 0.208 87 D C 0.552 176.770 176.300 -0.137 0.000 0.977 87 D CA 1.152 55.064 54.000 -0.146 0.000 0.871 87 D CB -0.338 40.135 40.800 -0.545 0.000 0.925 87 D HN 0.769 nan 8.370 nan 0.000 0.485 88 Y N -0.316 120.105 120.300 0.202 0.000 2.708 88 Y HA 0.176 4.726 4.550 -0.000 0.000 0.287 88 Y C 0.992 176.934 175.900 0.070 0.000 1.145 88 Y CA -0.946 57.234 58.100 0.133 0.000 1.249 88 Y CB -0.288 38.248 38.460 0.127 0.000 1.152 88 Y HN 0.010 nan 8.280 nan 0.000 0.532 89 F N -2.522 117.474 119.950 0.076 0.000 2.416 89 F HA -0.023 4.503 4.527 -0.000 0.000 0.296 89 F C 1.287 177.086 175.800 -0.002 0.000 1.099 89 F CA 0.170 58.181 58.000 0.018 0.000 1.427 89 F CB -1.090 37.913 39.000 0.005 0.000 1.079 89 F HN -0.015 nan 8.300 nan 0.000 0.536 90 Y N 1.622 121.214 120.300 -1.180 0.000 2.096 90 Y HA -0.193 4.356 4.550 -0.000 0.000 0.278 90 Y C -0.357 175.399 175.900 -0.240 0.000 1.192 90 Y CA 2.099 59.701 58.100 -0.830 0.000 1.143 90 Y CB -2.596 35.511 38.460 -0.589 0.000 0.963 90 Y HN 0.163 nan 8.280 nan 0.000 0.505 91 P HA -0.137 nan 4.420 nan 0.000 0.221 91 P C 0.763 178.112 177.300 0.082 0.000 1.145 91 P CA 1.980 65.118 63.100 0.063 0.000 0.795 91 P CB -0.023 31.718 31.700 0.069 0.000 0.775 92 A N -1.587 121.300 122.820 0.111 0.000 2.423 92 A HA 0.179 4.499 4.320 -0.000 0.000 0.246 92 A C 2.150 179.854 177.584 0.200 0.000 1.278 92 A CA 0.212 52.340 52.037 0.150 0.000 0.903 92 A CB -0.900 18.201 19.000 0.169 0.000 0.997 92 A HN 0.028 nan 8.150 nan 0.000 0.510 93 S N 0.460 116.283 115.700 0.204 0.000 2.359 93 S HA -0.244 4.226 4.470 -0.000 0.000 0.222 93 S C 1.868 176.575 174.600 0.178 0.000 1.038 93 S CA 2.207 60.559 58.200 0.254 0.000 1.051 93 S CB -0.316 63.010 63.200 0.209 0.000 0.944 93 S HN 0.688 nan 8.310 nan 0.000 0.433 94 D N 0.270 120.745 120.400 0.126 0.000 2.106 94 D HA -0.119 4.521 4.640 -0.000 0.000 0.191 94 D C 2.290 178.645 176.300 0.090 0.000 0.997 94 D CA 1.321 55.378 54.000 0.095 0.000 0.834 94 D CB -0.231 40.613 40.800 0.073 0.000 0.956 94 D HN 0.313 nan 8.370 nan 0.000 0.448 95 Q N -0.300 119.555 119.800 0.091 0.000 2.170 95 Q HA -0.092 4.248 4.340 -0.000 0.000 0.203 95 Q C 2.549 178.597 176.000 0.080 0.000 0.976 95 Q CA 0.684 56.534 55.803 0.077 0.000 0.858 95 Q CB -0.059 28.725 28.738 0.076 0.000 0.907 95 Q HN 0.509 nan 8.270 nan 0.000 0.433 96 I N -0.529 120.105 120.570 0.108 0.000 2.193 96 I HA -0.206 3.963 4.170 -0.000 0.000 0.240 96 I C 2.238 178.411 176.117 0.093 0.000 1.084 96 I CA 0.746 62.106 61.300 0.100 0.000 1.365 96 I CB -0.187 37.910 38.000 0.161 0.000 1.064 96 I HN -0.043 nan 8.210 nan 0.000 0.410 97 V N -0.240 119.742 119.914 0.115 0.000 2.273 97 V HA -0.171 3.948 4.120 -0.000 0.000 0.242 97 V C 2.389 178.525 176.094 0.070 0.000 1.035 97 V CA 1.854 64.210 62.300 0.093 0.000 1.013 97 V CB -0.484 31.398 31.823 0.099 0.000 0.652 97 V HN 0.301 nan 8.190 nan 0.000 0.452 98 S N -1.037 114.705 115.700 0.070 0.000 2.447 98 S HA -0.020 4.450 4.470 -0.000 0.000 0.233 98 S C 0.817 175.451 174.600 0.056 0.000 1.006 98 S CA 0.815 59.051 58.200 0.059 0.000 0.957 98 S CB -0.139 63.095 63.200 0.056 0.000 0.773 98 S HN 0.559 nan 8.310 nan 0.000 0.507 102 R N 0.741 121.284 120.500 0.071 0.000 2.334 102 R HA 0.349 4.688 4.340 -0.000 0.000 0.220 102 R C 1.514 177.901 176.300 0.145 0.000 0.917 102 R CA 0.009 56.176 56.100 0.112 0.000 1.073 102 R CB 0.083 30.447 30.300 0.105 0.000 1.056 102 R HN 0.460 nan 8.270 nan 0.000 0.506 103 L N 1.304 122.596 121.223 0.115 0.000 1.989 103 L HA -0.206 4.133 4.340 -0.000 0.000 0.211 103 L C 2.460 179.424 176.870 0.155 0.000 1.071 103 L CA 1.922 56.836 54.840 0.124 0.000 0.749 103 L CB -0.423 41.699 42.059 0.105 0.000 0.890 103 L HN 0.239 nan 8.230 nan 0.000 0.431 104 R N -1.516 119.072 120.500 0.146 0.000 2.081 104 R HA -0.251 4.088 4.340 -0.000 0.000 0.235 104 R C 2.374 178.769 176.300 0.158 0.000 1.131 104 R CA 1.792 57.974 56.100 0.137 0.000 0.960 104 R CB -0.538 29.829 30.300 0.113 0.000 0.856 104 R HN 0.291 nan 8.270 nan 0.000 0.436 105 Y N 1.929 122.260 120.300 0.051 0.000 2.070 105 Y HA -0.269 4.281 4.550 -0.000 0.000 0.279 105 Y C 2.467 178.396 175.900 0.050 0.000 1.134 105 Y CA 2.448 60.575 58.100 0.045 0.000 1.113 105 Y CB -0.348 38.139 38.460 0.044 0.000 0.981 105 Y HN 0.093 nan 8.280 nan 0.000 0.487 106 R N 0.030 120.634 120.500 0.173 0.000 2.293 106 R HA -0.078 4.262 4.340 -0.000 0.000 0.219 106 R C 1.518 177.842 176.300 0.040 0.000 1.091 106 R CA 1.516 57.659 56.100 0.071 0.000 1.004 106 R CB -0.775 29.604 30.300 0.133 0.000 0.865 106 R HN 0.423 nan 8.270 nan 0.000 0.469 107 S N -0.806 114.937 115.700 0.071 0.000 2.559 107 S HA 0.396 4.865 4.470 -0.000 0.000 0.226 107 S C 0.900 175.512 174.600 0.020 0.000 1.000 107 S CA -0.049 58.212 58.200 0.101 0.000 0.948 107 S CB 0.875 64.225 63.200 0.251 0.000 0.870 107 S HN 0.536 nan 8.310 nan 0.000 0.497 108 A N 0.390 123.189 122.820 -0.035 0.000 2.822 108 A HA 0.135 4.455 4.320 -0.000 0.000 0.287 108 A C 1.705 179.265 177.584 -0.041 0.000 1.479 108 A CA 0.891 52.889 52.037 -0.066 0.000 0.779 108 A CB -2.290 16.665 19.000 -0.076 0.000 1.022 108 A HN 2.251 nan 8.150 nan 0.000 0.532 109 G N -2.091 106.702 108.800 -0.011 0.000 2.199 109 G HA2 -0.337 3.623 3.960 -0.000 0.000 0.254 109 G HA3 -0.337 3.623 3.960 -0.000 0.000 0.254 109 G C 0.689 175.543 174.900 -0.077 0.000 0.982 109 G CA 1.245 46.332 45.100 -0.022 0.000 0.632 109 G HN 0.928 nan 8.290 nan 0.000 0.529 110 E N -0.804 119.319 120.200 -0.129 0.000 2.058 110 E HA 0.016 4.366 4.350 -0.000 0.000 0.194 110 E C 0.347 176.623 176.600 -0.539 0.000 0.997 110 E CA 0.971 57.154 56.400 -0.361 0.000 0.801 110 E CB 0.010 29.439 29.700 -0.451 0.000 0.746 110 E HN 0.567 nan 8.360 nan 0.000 0.450 111 F N 0.192 120.145 119.950 0.005 0.000 2.508 111 F HA 0.437 4.964 4.527 -0.000 0.000 0.325 111 F C 0.268 176.080 175.800 0.020 0.000 1.090 111 F CA -1.190 56.818 58.000 0.013 0.000 0.945 111 F CB 1.388 40.401 39.000 0.021 0.000 1.156 111 F HN -0.139 nan 8.300 nan 0.000 0.463 112 I N -0.103 120.583 120.570 0.195 0.000 2.934 112 I HA 0.923 5.093 4.170 -0.000 0.000 0.306 112 I C -0.925 175.256 176.117 0.107 0.000 1.110 112 I CA -1.226 60.146 61.300 0.120 0.000 1.019 112 I CB 2.375 40.414 38.000 0.064 0.000 1.227 112 I HN 0.589 nan 8.210 nan 0.000 0.434 113 A N 4.440 127.305 122.820 0.075 0.000 3.047 113 A HA 0.558 4.877 4.320 -0.000 0.000 0.337 113 A C -2.302 175.296 177.584 0.024 0.000 1.143 113 A CA -1.378 50.691 52.037 0.053 0.000 0.905 113 A CB -0.447 18.581 19.000 0.046 0.000 1.088 113 A HN 0.610 nan 8.150 nan 0.000 0.488 114 P HA 0.173 nan 4.420 nan 0.000 0.228 114 P C -0.410 176.875 177.300 -0.025 0.000 1.748 114 P CA 0.256 63.353 63.100 -0.005 0.000 0.909 114 P CB -0.346 31.353 31.700 -0.001 0.000 1.882 115 L N -0.184 121.020 121.223 -0.031 0.000 2.375 115 L HA 0.608 4.948 4.340 -0.000 0.000 0.268 115 L C 0.487 177.303 176.870 -0.090 0.000 1.058 115 L CA -0.495 54.310 54.840 -0.058 0.000 0.803 115 L CB 1.105 43.134 42.059 -0.049 0.000 1.212 115 L HN -0.130 nan 8.230 nan 0.000 0.451 116 T N 2.827 117.309 114.554 -0.120 0.000 2.881 116 T HA 0.538 4.888 4.350 -0.000 0.000 0.291 116 T C -0.434 174.178 174.700 -0.147 0.000 0.990 116 T CA -0.426 61.591 62.100 -0.138 0.000 0.976 116 T CB 1.324 70.086 68.868 -0.176 0.000 0.970 116 T HN 0.314 nan 8.240 nan 0.000 0.438 117 L N 4.101 125.243 121.223 -0.136 0.000 2.295 117 L HA 0.543 4.882 4.340 -0.000 0.000 0.281 117 L C 0.709 177.531 176.870 -0.080 0.000 1.018 117 L CA -0.881 53.878 54.840 -0.136 0.000 0.841 117 L CB 1.080 43.033 42.059 -0.177 0.000 1.218 117 L HN 0.392 nan 8.230 nan 0.000 0.424 121 C N -0.560 118.574 119.300 -0.277 0.000 3.308 121 C HA 1.037 5.497 4.460 -0.000 0.000 0.360 121 C C 0.418 175.310 174.990 -0.163 0.000 1.695 121 C CA 0.083 59.008 59.018 -0.155 0.000 1.366 121 C CB 1.242 28.924 27.740 -0.097 0.000 2.121 121 C HN 1.448 nan 8.230 nan 0.000 0.442 122 G N -0.602 108.151 108.800 -0.079 0.000 2.733 122 G HA2 0.470 4.430 3.960 -0.000 0.000 0.686 122 G HA3 0.470 4.430 3.960 -0.000 0.000 0.686 122 G C -0.119 174.696 174.900 -0.141 0.000 1.373 122 G CA -0.046 45.024 45.100 -0.050 0.000 0.838 122 G HN 2.250 nan 8.290 nan 0.000 0.588 123 G N -1.120 107.607 108.800 -0.121 0.000 3.099 123 G HA2 0.803 4.763 3.960 -0.000 0.000 0.151 123 G HA3 0.803 4.763 3.960 -0.000 0.000 0.151 123 G C 1.461 176.166 174.900 -0.325 0.000 1.265 123 G CA 0.961 45.848 45.100 -0.354 0.000 0.981 123 G HN 2.641 nan 8.290 nan 0.000 0.601 124 G N -0.797 107.793 108.800 -0.350 0.000 2.176 124 G HA2 -0.148 3.812 3.960 -0.000 0.000 0.252 124 G HA3 -0.148 3.812 3.960 -0.000 0.000 0.252 124 G C 0.564 175.116 174.900 -0.580 0.000 1.024 124 G CA 1.023 45.739 45.100 -0.641 0.000 0.755 124 G HN 1.727 nan 8.290 nan 0.000 0.507 125 I N -5.831 114.465 120.570 -0.458 0.000 4.050 125 I HA 0.458 4.628 4.170 -0.000 0.000 0.328 125 I C 0.842 176.900 176.117 -0.098 0.000 1.439 125 I CA -0.798 60.340 61.300 -0.269 0.000 1.099 125 I CB 0.012 37.949 38.000 -0.105 0.000 1.469 125 I HN 0.194 nan 8.210 nan 0.000 0.572 126 Y N 1.349 121.528 120.300 -0.202 0.000 3.689 126 Y HA -0.266 4.284 4.550 -0.000 0.000 0.221 126 Y C 1.864 177.812 175.900 0.081 0.000 1.247 126 Y CA 0.191 58.230 58.100 -0.101 0.000 1.671 126 Y CB -1.603 36.797 38.460 -0.099 0.000 1.521 126 Y HN 0.544 nan 8.280 nan 0.000 0.632 127 G N -0.190 108.679 108.800 0.116 0.000 2.403 127 G HA2 0.323 4.282 3.960 -0.000 0.000 0.216 127 G HA3 0.323 4.282 3.960 -0.000 0.000 0.216 127 G C 1.103 176.057 174.900 0.090 0.000 1.154 127 G CA 0.745 45.910 45.100 0.109 0.000 0.784 127 G HN 1.331 nan 8.290 nan 0.000 0.538 128 G N -0.879 108.001 108.800 0.133 0.000 2.500 128 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.209 128 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.209 128 G C 0.535 175.504 174.900 0.114 0.000 1.283 128 G CA 0.348 45.537 45.100 0.148 0.000 0.960 128 G HN 0.291 nan 8.290 nan 0.000 0.528 129 Q N -0.684 119.170 119.800 0.091 0.000 2.119 129 Q HA 0.015 4.355 4.340 -0.000 0.000 0.201 129 Q C 2.514 178.532 176.000 0.030 0.000 0.972 129 Q CA 2.118 57.963 55.803 0.069 0.000 0.847 129 Q CB -0.102 28.663 28.738 0.046 0.000 0.903 129 Q HN 0.935 nan 8.270 nan 0.000 0.433 130 T N -3.747 110.825 114.554 0.031 0.000 3.176 130 T HA 0.120 4.470 4.350 -0.000 0.000 0.263 130 T C 0.678 175.247 174.700 -0.217 0.000 1.021 130 T CA -0.267 61.786 62.100 -0.078 0.000 0.905 130 T CB 0.185 69.070 68.868 0.028 0.000 1.057 130 T HN 0.247 nan 8.240 nan 0.000 0.558 131 H N 0.798 119.756 119.070 -0.186 0.000 2.923 131 H HA 0.306 4.862 4.556 -0.000 0.000 0.268 131 H C 0.398 175.734 175.328 0.014 0.000 1.148 131 H CA 0.347 56.307 56.048 -0.146 0.000 1.146 131 H CB 1.026 30.714 29.762 -0.123 0.000 1.607 131 H HN 0.549 nan 8.280 nan 0.000 0.566 132 S N -0.063 115.596 115.700 -0.069 0.000 2.779 132 S HA 0.057 4.527 4.470 -0.000 0.000 0.235 132 S C -0.043 174.383 174.600 -0.290 0.000 0.764 132 S CA -0.751 57.302 58.200 -0.246 0.000 1.050 132 S CB -0.048 62.816 63.200 -0.559 0.000 1.485 132 S HN 0.313 nan 8.310 nan 0.000 0.485 133 Q N 0.586 120.334 119.800 -0.086 0.000 2.237 133 Q HA 0.761 5.101 4.340 -0.000 0.000 0.219 133 Q C -0.799 175.234 176.000 0.055 0.000 0.999 133 Q CA -0.865 54.955 55.803 0.029 0.000 0.959 133 Q CB 0.655 29.454 28.738 0.102 0.000 1.173 133 Q HN 0.152 nan 8.270 nan 0.000 0.527 134 S N 1.785 117.545 115.700 0.101 0.000 2.539 134 S HA 0.252 4.721 4.470 -0.000 0.000 0.235 134 S C -2.180 172.437 174.600 0.029 0.000 1.326 134 S CA -0.912 57.330 58.200 0.069 0.000 1.183 134 S CB 1.249 64.515 63.200 0.111 0.000 1.073 134 S HN 0.532 nan 8.310 nan 0.000 0.480 135 P HA 0.028 nan 4.420 nan 0.000 0.255 135 P C 1.262 178.355 177.300 -0.345 0.000 1.357 135 P CA 0.028 63.027 63.100 -0.168 0.000 0.839 135 P CB 0.248 31.817 31.700 -0.219 0.000 1.356 136 E N 0.861 120.956 120.200 -0.175 0.000 2.147 136 E HA -0.184 4.166 4.350 -0.000 0.000 0.199 136 E C 0.819 177.263 176.600 -0.261 0.000 1.005 136 E CA 0.855 57.142 56.400 -0.188 0.000 0.810 136 E CB -0.894 28.645 29.700 -0.268 0.000 0.736 136 E HN 0.218 nan 8.360 nan 0.000 0.460 140 T N -0.201 114.332 114.554 -0.035 0.000 2.849 140 T HA -0.278 4.072 4.350 -0.000 0.000 0.270 140 T C 1.401 175.978 174.700 -0.206 0.000 1.066 140 T CA 1.776 63.808 62.100 -0.113 0.000 1.130 140 T CB -0.584 68.155 68.868 -0.215 0.000 0.864 140 T HN 0.622 nan 8.240 nan 0.000 0.481 141 Q N 0.901 120.613 119.800 -0.148 0.000 2.415 141 Q HA 0.246 4.585 4.340 -0.000 0.000 0.206 141 Q C -0.198 175.748 176.000 -0.089 0.000 0.946 141 Q CA -0.064 55.646 55.803 -0.155 0.000 0.951 141 Q CB -0.037 28.634 28.738 -0.112 0.000 1.026 141 Q HN 0.398 nan 8.270 nan 0.000 0.510 142 V N 2.053 121.944 119.914 -0.038 0.000 2.333 142 V HA 0.137 4.256 4.120 -0.000 0.000 0.274 142 V C -0.051 176.058 176.094 0.024 0.000 1.028 142 V CA -1.028 61.277 62.300 0.008 0.000 0.851 142 V CB 0.855 32.713 31.823 0.059 0.000 1.000 142 V HN 0.369 nan 8.190 nan 0.000 0.456 143 C N 5.042 124.344 119.300 0.003 0.000 2.663 143 C HA 0.512 4.971 4.460 -0.000 0.000 0.398 143 C C 1.558 176.552 174.990 0.006 0.000 1.356 143 C CA 0.888 59.913 59.018 0.011 0.000 1.629 143 C CB -1.229 26.481 27.740 -0.050 0.000 2.402 143 C HN 1.271 nan 8.230 nan 0.000 0.598 144 G N 2.983 111.810 108.800 0.045 0.000 2.367 144 G HA2 -0.120 3.840 3.960 -0.000 0.000 0.181 144 G HA3 -0.120 3.840 3.960 -0.000 0.000 0.181 144 G C -0.127 174.797 174.900 0.040 0.000 1.000 144 G CA -0.507 44.613 45.100 0.033 0.000 0.693 144 G HN 0.573 nan 8.290 nan 0.000 0.480 145 L N 0.040 121.298 121.223 0.057 0.000 2.365 145 L HA 0.812 5.152 4.340 -0.000 0.000 0.267 145 L C 0.619 177.516 176.870 0.046 0.000 1.033 145 L CA -1.151 53.706 54.840 0.028 0.000 0.802 145 L CB 1.670 43.739 42.059 0.015 0.000 1.267 145 L HN 0.148 nan 8.230 nan 0.000 0.457 146 R N 0.162 120.653 120.500 -0.014 0.000 2.473 146 R HA 0.377 4.717 4.340 -0.000 0.000 0.303 146 R C -1.492 174.766 176.300 -0.070 0.000 1.002 146 R CA -0.329 55.755 56.100 -0.026 0.000 0.884 146 R CB 1.507 31.780 30.300 -0.045 0.000 1.173 146 R HN 0.623 nan 8.270 nan 0.000 0.464 147 T N 3.640 118.151 114.554 -0.071 0.000 2.767 147 T HA 0.455 4.805 4.350 -0.000 0.000 0.288 147 T C -0.273 174.322 174.700 -0.174 0.000 0.963 147 T CA -0.430 61.577 62.100 -0.155 0.000 1.019 147 T CB 1.458 70.210 68.868 -0.193 0.000 0.923 147 T HN 0.241 nan 8.240 nan 0.000 0.468 151 S N -0.924 114.842 115.700 0.111 0.000 2.820 151 S HA 0.304 4.774 4.470 -0.000 0.000 0.265 151 S C 0.040 174.854 174.600 0.357 0.000 1.043 151 S CA 0.246 58.607 58.200 0.268 0.000 1.245 151 S CB -0.466 62.925 63.200 0.319 0.000 1.187 151 S HN 0.941 nan 8.310 nan 0.000 0.673 152 N N -0.769 118.002 118.700 0.119 0.000 3.043 152 N HA 0.488 5.228 4.740 -0.000 0.000 0.243 152 N C -3.127 172.219 175.510 -0.273 0.000 1.347 152 N CA -1.437 51.523 53.050 -0.150 0.000 0.896 152 N CB 0.573 39.094 38.487 0.056 0.000 1.501 152 N HN -0.288 nan 8.380 nan 0.000 0.504 153 P HA -0.254 nan 4.420 nan 0.000 0.216 153 P C 0.829 178.095 177.300 -0.056 0.000 1.167 153 P CA 1.670 64.566 63.100 -0.339 0.000 0.914 153 P CB -0.161 31.268 31.700 -0.451 0.000 0.793 154 Y N 0.835 121.088 120.300 -0.079 0.000 2.053 154 Y HA -0.285 4.265 4.550 -0.000 0.000 0.277 154 Y C 1.911 177.877 175.900 0.111 0.000 1.159 154 Y CA 2.168 60.300 58.100 0.054 0.000 1.125 154 Y CB -1.140 37.327 38.460 0.011 0.000 0.969 154 Y HN -0.068 nan 8.280 nan 0.000 0.492 155 D N -0.278 120.170 120.400 0.080 0.000 2.144 155 D HA -0.162 4.478 4.640 -0.000 0.000 0.199 155 D C 2.278 178.578 176.300 0.001 0.000 0.984 155 D CA 1.426 55.436 54.000 0.017 0.000 0.834 155 D CB -0.645 40.186 40.800 0.052 0.000 0.955 155 D HN 0.472 nan 8.370 nan 0.000 0.465 156 A N 0.648 123.479 122.820 0.018 0.000 1.908 156 A HA -0.272 4.048 4.320 -0.000 0.000 0.218 156 A C 2.062 179.666 177.584 0.033 0.000 1.181 156 A CA 1.987 54.079 52.037 0.092 0.000 0.627 156 A CB -0.509 18.524 19.000 0.055 0.000 0.818 156 A HN 0.201 nan 8.150 nan 0.000 0.445 157 K N -0.987 119.351 120.400 -0.104 0.000 2.007 157 K HA -0.021 4.299 4.320 -0.000 0.000 0.206 157 K C 2.121 178.451 176.600 -0.451 0.000 1.047 157 K CA 1.215 57.345 56.287 -0.261 0.000 0.937 157 K CB -0.579 31.760 32.500 -0.269 0.000 0.718 157 K HN 0.338 nan 8.250 nan 0.000 0.438 158 G N 1.491 109.975 108.800 -0.528 0.000 2.446 158 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.217 158 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.217 158 G C 1.467 176.206 174.900 -0.270 0.000 1.168 158 G CA 0.956 45.739 45.100 -0.528 0.000 0.771 158 G HN 0.243 nan 8.290 nan 0.000 0.551 159 L N -0.308 120.847 121.223 -0.114 0.000 2.275 159 L HA 0.028 4.368 4.340 -0.000 0.000 0.215 159 L C 2.603 179.407 176.870 -0.110 0.000 1.119 159 L CA 0.109 54.953 54.840 0.006 0.000 0.790 159 L CB -0.277 41.898 42.059 0.192 0.000 0.919 159 L HN 0.212 nan 8.230 nan 0.000 0.443 160 L N 0.088 121.109 121.223 -0.335 0.000 2.049 160 L HA -0.086 4.254 4.340 -0.000 0.000 0.203 160 L C 2.285 178.886 176.870 -0.449 0.000 1.074 160 L CA 1.601 55.986 54.840 -0.757 0.000 0.749 160 L CB -0.316 41.282 42.059 -0.767 0.000 0.907 160 L HN 0.053 nan 8.230 nan 0.000 0.439 161 I N -0.114 120.253 120.570 -0.338 0.000 2.264 161 I HA -0.305 3.865 4.170 -0.000 0.000 0.248 161 I C 2.493 178.522 176.117 -0.147 0.000 1.111 161 I CA 1.210 62.377 61.300 -0.221 0.000 1.382 161 I CB -0.639 37.234 38.000 -0.213 0.000 1.060 161 I HN 0.379 nan 8.210 nan 0.000 0.418 162 A N -0.177 122.547 122.820 -0.161 0.000 1.897 162 A HA -0.131 4.189 4.320 -0.000 0.000 0.215 162 A C 2.481 180.004 177.584 -0.102 0.000 1.181 162 A CA 1.690 53.669 52.037 -0.097 0.000 0.620 162 A CB -0.564 18.386 19.000 -0.083 0.000 0.821 162 A HN 0.327 nan 8.150 nan 0.000 0.443 163 S N -0.130 115.483 115.700 -0.146 0.000 2.382 163 S HA -0.082 4.387 4.470 -0.000 0.000 0.228 163 S C 1.795 176.302 174.600 -0.155 0.000 1.027 163 S CA 1.324 59.442 58.200 -0.136 0.000 0.991 163 S CB -0.447 62.653 63.200 -0.167 0.000 0.823 163 S HN 0.532 nan 8.310 nan 0.000 0.469 164 I N 1.437 121.888 120.570 -0.200 0.000 2.179 164 I HA -0.189 3.981 4.170 -0.000 0.000 0.242 164 I C 2.349 178.397 176.117 -0.115 0.000 1.088 164 I CA 1.321 62.519 61.300 -0.172 0.000 1.357 164 I CB -0.397 37.487 38.000 -0.194 0.000 1.051 164 I HN 0.344 nan 8.210 nan 0.000 0.409 165 E N -0.087 120.056 120.200 -0.095 0.000 2.208 165 E HA -0.139 4.211 4.350 -0.000 0.000 0.193 165 E C 1.147 177.716 176.600 -0.052 0.000 0.988 165 E CA 0.189 56.550 56.400 -0.066 0.000 0.828 165 E CB -0.096 29.579 29.700 -0.041 0.000 0.763 165 E HN 0.452 nan 8.360 nan 0.000 0.478 166 C N 2.175 121.442 119.300 -0.055 0.000 2.634 166 C HA -0.065 4.394 4.460 -0.000 0.000 0.417 166 C C 1.105 176.072 174.990 -0.039 0.000 1.334 166 C CA -0.223 58.769 59.018 -0.043 0.000 1.829 166 C CB -0.059 27.652 27.740 -0.048 0.000 2.665 166 C HN 0.308 nan 8.230 nan 0.000 0.614 167 D N 1.972 122.356 120.400 -0.026 0.000 2.328 167 D HA 0.164 4.804 4.640 -0.000 0.000 0.226 167 D C 0.090 176.384 176.300 -0.009 0.000 1.066 167 D CA 0.714 54.704 54.000 -0.017 0.000 0.861 167 D CB 0.010 40.804 40.800 -0.010 0.000 0.912 167 D HN 0.653 nan 8.370 nan 0.000 0.521 168 D N 0.471 120.861 120.400 -0.017 0.000 2.198 168 D HA 0.260 4.899 4.640 -0.000 0.000 0.247 168 D C -2.459 173.825 176.300 -0.026 0.000 1.010 168 D CA -1.754 52.238 54.000 -0.012 0.000 0.880 168 D CB 1.668 42.460 40.800 -0.014 0.000 1.209 168 D HN -0.152 nan 8.370 nan 0.000 0.451 169 P HA 0.036 nan 4.420 nan 0.000 0.267 169 P C -0.610 176.648 177.300 -0.070 0.000 1.209 169 P CA -0.020 63.053 63.100 -0.045 0.000 0.763 169 P CB 0.597 32.277 31.700 -0.033 0.000 0.816 170 V N 5.910 125.770 119.914 -0.089 0.000 2.409 170 V HA 0.265 4.385 4.120 -0.000 0.000 0.291 170 V C 0.236 176.248 176.094 -0.137 0.000 1.020 170 V CA -0.605 61.638 62.300 -0.095 0.000 0.848 170 V CB 1.665 33.451 31.823 -0.062 0.000 0.990 170 V HN 0.380 nan 8.190 nan 0.000 0.430 171 I N 5.300 125.743 120.570 -0.213 0.000 2.269 171 I HA 0.227 4.397 4.170 -0.000 0.000 0.293 171 I C -0.229 175.775 176.117 -0.188 0.000 1.106 171 I CA -0.063 61.026 61.300 -0.351 0.000 1.248 171 I CB 0.165 37.726 38.000 -0.731 0.000 1.444 171 I HN 0.507 nan 8.210 nan 0.000 0.497 172 F N 7.542 127.339 119.950 -0.255 0.000 2.423 172 F HA 0.353 4.880 4.527 -0.000 0.000 0.356 172 F C 0.185 175.881 175.800 -0.174 0.000 1.170 172 F CA -0.476 57.409 58.000 -0.191 0.000 1.163 172 F CB 0.333 39.239 39.000 -0.156 0.000 1.318 172 F HN 0.244 nan 8.300 nan 0.000 0.569 173 L N 5.849 126.793 121.223 -0.464 0.000 2.367 173 L HA 0.258 4.598 4.340 -0.000 0.000 0.275 173 L C -0.195 176.371 176.870 -0.508 0.000 1.129 173 L CA -0.001 54.611 54.840 -0.380 0.000 0.839 173 L CB 0.596 42.484 42.059 -0.285 0.000 1.133 173 L HN 0.485 nan 8.230 nan 0.000 0.453 174 E N 4.758 124.748 120.200 -0.350 0.000 2.182 174 E HA 0.297 4.647 4.350 -0.000 0.000 0.258 174 E C -2.478 173.842 176.600 -0.466 0.000 0.879 174 E CA -2.089 54.098 56.400 -0.356 0.000 0.754 174 E CB 1.503 31.104 29.700 -0.165 0.000 1.162 174 E HN 0.293 nan 8.360 nan 0.000 0.419 175 P HA -0.054 nan 4.420 nan 0.000 0.269 175 P C 0.452 177.339 177.300 -0.687 0.000 1.263 175 P CA 0.043 62.917 63.100 -0.376 0.000 0.813 175 P CB 0.337 31.943 31.700 -0.156 0.000 0.868 176 K N 4.138 124.034 120.400 -0.840 0.000 2.209 176 K HA -0.212 4.108 4.320 -0.000 0.000 0.204 176 K C 1.771 178.075 176.600 -0.493 0.000 1.048 176 K CA 0.981 56.615 56.287 -1.087 0.000 0.940 176 K CB -0.252 31.784 32.500 -0.774 0.000 0.729 176 K HN 0.028 nan 8.250 nan 0.000 0.451 177 R N 1.705 122.001 120.500 -0.341 0.000 2.127 177 R HA -0.007 4.333 4.340 -0.000 0.000 0.238 177 R C 1.605 177.800 176.300 -0.174 0.000 1.134 177 R CA 1.308 57.246 56.100 -0.270 0.000 0.975 177 R CB -0.330 29.807 30.300 -0.271 0.000 0.865 177 R HN 0.388 nan 8.270 nan 0.000 0.447 178 L N -0.426 120.730 121.223 -0.111 0.000 2.628 178 L HA 0.128 4.468 4.340 -0.000 0.000 0.229 178 L C 1.204 178.263 176.870 0.316 0.000 1.137 178 L CA -0.158 54.724 54.840 0.071 0.000 0.909 178 L CB -0.273 41.876 42.059 0.150 0.000 1.137 178 L HN 0.220 nan 8.230 nan 0.000 0.470 179 Y N 0.887 121.231 120.300 0.073 0.000 2.181 179 Y HA -0.223 4.327 4.550 -0.000 0.000 0.288 179 Y C 2.285 178.324 175.900 0.232 0.000 1.146 179 Y CA 0.825 58.982 58.100 0.095 0.000 1.164 179 Y CB 0.270 38.692 38.460 -0.065 0.000 0.982 179 Y HN 0.389 nan 8.280 nan 0.000 0.515 180 N N -0.922 117.964 118.700 0.309 0.000 2.409 180 N HA 0.128 4.868 4.740 -0.000 0.000 0.174 180 N C 0.529 176.038 175.510 -0.002 0.000 1.037 180 N CA 0.981 54.152 53.050 0.202 0.000 0.898 180 N CB 1.132 39.686 38.487 0.112 0.000 1.010 180 N HN 0.284 nan 8.380 nan 0.000 0.445 181 G N 0.656 109.246 108.800 -0.350 0.000 2.466 181 G HA2 0.265 4.224 3.960 -0.000 0.000 0.291 181 G HA3 0.265 4.224 3.960 -0.000 0.000 0.291 181 G C -3.214 170.977 174.900 -1.182 0.000 1.460 181 G CA -0.741 43.621 45.100 -1.230 0.000 0.791 181 G HN -0.242 nan 8.290 nan 0.000 0.505 182 P HA 0.437 nan 4.420 nan 0.000 0.270 182 P C -1.378 175.593 177.300 -0.549 0.000 1.223 182 P CA -0.030 62.325 63.100 -1.241 0.000 0.785 182 P CB 1.117 32.000 31.700 -1.362 0.000 0.923 183 F N 2.107 121.722 119.950 -0.557 0.000 2.585 183 F HA 0.202 4.729 4.527 -0.000 0.000 0.319 183 F C 0.352 176.102 175.800 -0.084 0.000 1.165 183 F CA -0.809 57.043 58.000 -0.248 0.000 0.949 183 F CB 1.282 40.182 39.000 -0.167 0.000 1.218 183 F HN 0.182 nan 8.300 nan 0.000 0.453 184 D N 2.072 122.156 120.400 -0.527 0.000 2.346 184 D HA 0.260 4.900 4.640 -0.000 0.000 0.206 184 D C 1.582 177.527 176.300 -0.592 0.000 1.001 184 D CA 0.959 54.728 54.000 -0.384 0.000 0.871 184 D CB 0.353 40.981 40.800 -0.288 0.000 0.943 184 D HN 0.919 nan 8.370 nan 0.000 0.518 185 G N -0.483 107.575 108.800 -1.236 0.000 2.205 185 G HA2 -0.185 3.775 3.960 -0.000 0.000 0.180 185 G HA3 -0.185 3.775 3.960 -0.000 0.000 0.180 185 G C -0.382 174.150 174.900 -0.615 0.000 1.004 185 G CA -0.467 44.222 45.100 -0.686 0.000 0.670 185 G HN 0.411 nan 8.290 nan 0.000 0.496 186 H N 1.687 120.369 119.070 -0.647 0.000 2.761 186 H HA 0.334 4.890 4.556 -0.000 0.000 0.284 186 H C 1.563 176.657 175.328 -0.389 0.000 1.105 186 H CA 0.256 56.031 56.048 -0.457 0.000 1.352 186 H CB 0.426 29.983 29.762 -0.341 0.000 1.423 186 H HN 0.597 nan 8.280 nan 0.000 0.464 187 H N 0.987 119.836 119.070 -0.369 0.000 2.535 187 H HA 0.000 4.556 4.556 -0.000 0.000 0.273 187 H C 0.317 175.562 175.328 -0.138 0.000 0.983 187 H CA 0.110 55.961 56.048 -0.329 0.000 1.238 187 H CB 0.456 29.634 29.762 -0.973 0.000 1.412 187 H HN 0.436 nan 8.280 nan 0.000 0.562 188 D N 1.906 122.062 120.400 -0.406 0.000 2.103 188 D HA -0.060 4.580 4.640 -0.000 0.000 0.199 188 D C 0.747 176.979 176.300 -0.113 0.000 0.978 188 D CA 0.618 54.479 54.000 -0.232 0.000 0.829 188 D CB 0.160 40.779 40.800 -0.302 0.000 0.981 188 D HN 0.285 nan 8.370 nan 0.000 0.464 189 R N 2.430 122.855 120.500 -0.125 0.000 2.309 189 R HA 0.281 4.621 4.340 -0.000 0.000 0.331 189 R C -2.385 173.919 176.300 0.006 0.000 1.116 189 R CA -1.596 54.466 56.100 -0.064 0.000 0.970 189 R CB -0.666 29.584 30.300 -0.082 0.000 1.024 189 R HN 0.028 nan 8.270 nan 0.000 0.472 190 P HA -0.112 nan 4.420 nan 0.000 0.264 190 P C 0.022 177.366 177.300 0.073 0.000 1.173 190 P CA 0.193 63.333 63.100 0.067 0.000 0.761 190 P CB 0.438 32.170 31.700 0.054 0.000 0.794 191 V N 2.825 122.802 119.914 0.105 0.000 2.881 191 V HA 0.234 4.353 4.120 -0.000 0.000 0.303 191 V C 0.942 177.062 176.094 0.044 0.000 1.070 191 V CA 0.035 62.389 62.300 0.089 0.000 1.074 191 V CB 0.819 32.725 31.823 0.137 0.000 1.012 191 V HN 0.704 nan 8.190 nan 0.000 0.482 192 T N 2.456 117.026 114.554 0.027 0.000 2.944 192 T HA 0.607 4.957 4.350 -0.000 0.000 0.284 192 T C -2.450 172.231 174.700 -0.031 0.000 1.010 192 T CA -1.895 60.232 62.100 0.044 0.000 1.025 192 T CB 1.832 70.791 68.868 0.152 0.000 1.079 192 T HN 0.441 nan 8.240 nan 0.000 0.516 193 P HA 0.239 nan 4.420 nan 0.000 0.317 193 P C -0.068 177.211 177.300 -0.034 0.000 1.316 193 P CA -0.362 62.734 63.100 -0.007 0.000 0.744 193 P CB 0.548 32.299 31.700 0.084 0.000 1.521 194 W N -1.122 120.260 121.300 0.138 0.000 2.808 194 W HA -0.000 4.660 4.660 -0.000 0.000 0.266 194 W C 2.316 178.925 176.519 0.151 0.000 1.247 194 W CA 0.726 58.164 57.345 0.155 0.000 1.440 194 W CB -0.339 29.193 29.460 0.121 0.000 1.040 194 W HN 0.199 nan 8.180 nan 0.000 0.606 195 S N 0.145 116.042 115.700 0.327 0.000 2.500 195 S HA -0.092 4.378 4.470 -0.000 0.000 0.239 195 S C 1.044 175.727 174.600 0.138 0.000 0.989 195 S CA 0.812 59.135 58.200 0.205 0.000 0.951 195 S CB -0.330 62.955 63.200 0.141 0.000 0.759 195 S HN 0.245 nan 8.310 nan 0.000 0.523 196 K N 0.870 121.345 120.400 0.126 0.000 2.618 196 K HA 0.320 4.640 4.320 -0.000 0.000 0.207 196 K C -0.570 175.898 176.600 -0.218 0.000 1.058 196 K CA -0.233 56.032 56.287 -0.036 0.000 1.086 196 K CB 0.338 32.787 32.500 -0.086 0.000 0.827 196 K HN 0.426 nan 8.250 nan 0.000 0.481 197 H N -0.449 118.702 119.070 0.135 0.000 3.008 197 H HA 0.276 4.832 4.556 -0.000 0.000 0.354 197 H C -2.728 172.706 175.328 0.178 0.000 1.252 197 H CA -1.998 54.145 56.048 0.158 0.000 1.117 197 H CB 1.963 31.836 29.762 0.185 0.000 1.857 197 H HN -0.132 nan 8.280 nan 0.000 0.547 198 P HA 0.103 nan 4.420 nan 0.000 0.271 198 P C -0.566 176.702 177.300 -0.053 0.000 1.216 198 P CA 0.456 63.490 63.100 -0.110 0.000 0.776 198 P CB 0.283 31.765 31.700 -0.364 0.000 0.881 199 H N -0.319 118.841 119.070 0.150 0.000 2.931 199 H HA -0.101 4.454 4.556 -0.000 0.000 0.290 199 H C 0.485 175.840 175.328 0.045 0.000 1.264 199 H CA 1.015 57.111 56.048 0.079 0.000 1.140 199 H CB -2.220 27.608 29.762 0.112 0.000 1.343 199 H HN 0.515 nan 8.280 nan 0.000 0.403 200 S N -1.615 114.182 115.700 0.162 0.000 2.559 200 S HA 0.549 5.019 4.470 -0.000 0.000 0.226 200 S C 1.063 175.720 174.600 0.095 0.000 1.000 200 S CA 0.120 58.386 58.200 0.111 0.000 0.948 200 S CB 0.817 64.171 63.200 0.255 0.000 0.870 200 S HN 0.629 nan 8.310 nan 0.000 0.497 201 A N 1.802 124.672 122.820 0.083 0.000 2.343 201 A HA 0.660 4.980 4.320 -0.000 0.000 0.305 201 A C -0.347 177.304 177.584 0.112 0.000 1.308 201 A CA -0.415 51.657 52.037 0.058 0.000 0.949 201 A CB 0.138 19.137 19.000 -0.002 0.000 1.148 201 A HN 0.392 nan 8.150 nan 0.000 0.545 202 V N 5.639 125.635 119.914 0.135 0.000 2.448 202 V HA 0.325 4.445 4.120 -0.000 0.000 0.295 202 V C -2.367 173.818 176.094 0.151 0.000 1.025 202 V CA -1.813 60.612 62.300 0.209 0.000 0.859 202 V CB 1.904 33.841 31.823 0.190 0.000 0.988 202 V HN 0.701 nan 8.190 nan 0.000 0.431 203 P HA 0.120 nan 4.420 nan 0.000 0.268 203 P C 0.006 177.411 177.300 0.175 0.000 1.205 203 P CA 0.066 63.229 63.100 0.105 0.000 0.771 203 P CB 0.679 32.381 31.700 0.003 0.000 0.858 204 D N 1.384 121.854 120.400 0.117 0.000 2.178 204 D HA -0.031 4.609 4.640 -0.000 0.000 0.202 204 D C 1.495 177.863 176.300 0.114 0.000 0.974 204 D CA 1.269 55.330 54.000 0.102 0.000 0.841 204 D CB -0.312 40.530 40.800 0.071 0.000 0.953 204 D HN 0.459 nan 8.370 nan 0.000 0.478 205 G N -1.171 107.711 108.800 0.137 0.000 2.695 205 G HA2 0.241 4.201 3.960 -0.000 0.000 0.213 205 G HA3 0.241 4.201 3.960 -0.000 0.000 0.213 205 G C -0.908 174.109 174.900 0.196 0.000 1.406 205 G CA -0.526 44.664 45.100 0.149 0.000 1.049 205 G HN 0.082 nan 8.290 nan 0.000 0.573 206 Y N 0.712 121.049 120.300 0.061 0.000 2.346 206 Y HA 0.503 5.053 4.550 -0.000 0.000 0.330 206 Y C -0.436 175.538 175.900 0.123 0.000 1.178 206 Y CA -0.722 57.389 58.100 0.017 0.000 1.331 206 Y CB 0.306 38.761 38.460 -0.009 0.000 1.253 206 Y HN 0.648 nan 8.280 nan 0.000 0.529 207 Y N 1.935 121.721 120.300 -0.857 0.000 2.765 207 Y HA 0.552 5.102 4.550 -0.000 0.000 0.350 207 Y C -1.543 173.967 175.900 -0.650 0.000 1.196 207 Y CA -0.821 56.822 58.100 -0.762 0.000 1.119 207 Y CB 0.360 38.619 38.460 -0.336 0.000 1.368 207 Y HN 0.743 nan 8.280 nan 0.000 0.463 208 T N -0.762 113.623 114.554 -0.281 0.000 2.838 208 T HA 0.821 5.171 4.350 -0.000 0.000 0.292 208 T C -1.800 172.878 174.700 -0.037 0.000 1.113 208 T CA -0.912 61.043 62.100 -0.242 0.000 1.008 208 T CB 1.623 70.381 68.868 -0.184 0.000 1.259 208 T HN 1.007 nan 8.240 nan 0.000 0.520 209 V N 2.967 122.840 119.914 -0.067 0.000 2.445 209 V HA 0.420 4.540 4.120 -0.000 0.000 0.283 209 V C -2.379 173.706 176.094 -0.015 0.000 1.014 209 V CA -1.775 60.521 62.300 -0.007 0.000 0.852 209 V CB 1.329 33.147 31.823 -0.009 0.000 1.021 209 V HN 0.905 nan 8.190 nan 0.000 0.435 210 P HA -0.029 nan 4.420 nan 0.000 0.261 210 P C -0.064 177.228 177.300 -0.013 0.000 1.158 210 P CA 0.479 63.573 63.100 -0.011 0.000 0.758 210 P CB 1.022 32.720 31.700 -0.003 0.000 0.763 211 L N 2.247 123.456 121.223 -0.024 0.000 2.505 211 L HA 0.133 4.473 4.340 -0.000 0.000 0.226 211 L C 1.354 178.200 176.870 -0.041 0.000 1.211 211 L CA -0.268 54.553 54.840 -0.031 0.000 0.828 211 L CB -0.266 41.768 42.059 -0.041 0.000 1.331 211 L HN 0.426 nan 8.230 nan 0.000 0.513 212 D N -0.794 119.570 120.400 -0.061 0.000 3.059 212 D HA -0.187 4.452 4.640 -0.000 0.000 0.222 212 D C -0.167 176.106 176.300 -0.045 0.000 1.185 212 D CA 1.399 55.353 54.000 -0.077 0.000 0.904 212 D CB -0.768 39.977 40.800 -0.091 0.000 1.122 212 D HN 0.506 nan 8.370 nan 0.000 0.410 213 K N 0.064 120.450 120.400 -0.024 0.000 2.507 213 K HA 0.646 4.966 4.320 -0.000 0.000 0.253 213 K C 0.335 176.940 176.600 0.008 0.000 0.969 213 K CA -0.354 55.929 56.287 -0.006 0.000 0.908 213 K CB 1.991 34.490 32.500 -0.002 0.000 1.127 213 K HN 0.080 nan 8.250 nan 0.000 0.437 214 A N 2.341 125.171 122.820 0.017 0.000 2.262 214 A HA 0.733 5.053 4.320 -0.000 0.000 0.275 214 A C -0.264 177.336 177.584 0.027 0.000 1.402 214 A CA 0.061 52.118 52.037 0.033 0.000 0.817 214 A CB 0.198 19.226 19.000 0.046 0.000 1.271 214 A HN 0.734 nan 8.150 nan 0.000 0.520 215 A N -1.311 121.526 122.820 0.029 0.000 2.547 215 A HA 0.519 4.839 4.320 -0.000 0.000 0.298 215 A C -0.939 176.652 177.584 0.012 0.000 1.062 215 A CA -0.567 51.480 52.037 0.016 0.000 0.748 215 A CB 0.633 19.636 19.000 0.006 0.000 1.288 215 A HN 0.570 nan 8.150 nan 0.000 0.396 216 I N 2.991 123.566 120.570 0.008 0.000 2.396 216 I HA 0.216 4.386 4.170 -0.000 0.000 0.289 216 I C 1.221 177.336 176.117 -0.003 0.000 1.056 216 I CA 0.367 61.670 61.300 0.005 0.000 1.365 216 I CB 0.531 38.535 38.000 0.006 0.000 1.407 216 I HN 0.764 nan 8.210 nan 0.000 0.509 217 T N 5.509 120.056 114.554 -0.013 0.000 2.983 217 T HA 0.061 4.410 4.350 -0.000 0.000 0.250 217 T C 1.026 175.719 174.700 -0.011 0.000 1.037 217 T CA 0.481 62.567 62.100 -0.022 0.000 1.142 217 T CB 0.149 68.978 68.868 -0.065 0.000 0.876 217 T HN 0.426 nan 8.240 nan 0.000 0.455 218 R N 1.917 122.407 120.500 -0.016 0.000 2.472 218 R HA 0.324 4.663 4.340 -0.000 0.000 0.294 218 R C -3.202 173.093 176.300 -0.008 0.000 1.243 218 R CA -2.185 53.908 56.100 -0.011 0.000 1.023 218 R CB 1.292 31.580 30.300 -0.020 0.000 1.157 218 R HN 0.033 nan 8.270 nan 0.000 0.530 219 P HA 0.067 nan 4.420 nan 0.000 0.261 219 P C -0.563 176.734 177.300 -0.005 0.000 1.183 219 P CA 0.360 63.459 63.100 -0.002 0.000 0.761 219 P CB 1.131 32.831 31.700 0.000 0.000 0.785 220 G N 2.250 111.046 108.800 -0.006 0.000 2.695 220 G HA2 0.318 4.278 3.960 -0.000 0.000 0.290 220 G HA3 0.318 4.278 3.960 -0.000 0.000 0.290 220 G C -0.140 174.755 174.900 -0.009 0.000 1.410 220 G CA -0.499 44.596 45.100 -0.009 0.000 0.844 220 G HN 0.329 nan 8.290 nan 0.000 0.478 221 N N -0.757 117.936 118.700 -0.011 0.000 2.168 221 N HA 0.051 4.790 4.740 -0.000 0.000 0.216 221 N C 0.408 175.909 175.510 -0.015 0.000 1.259 221 N CA 0.043 53.086 53.050 -0.013 0.000 0.902 221 N CB 1.097 39.575 38.487 -0.014 0.000 1.079 221 N HN 0.409 nan 8.380 nan 0.000 0.507 222 D N 1.009 121.400 120.400 -0.016 0.000 2.087 222 D HA 0.031 4.671 4.640 -0.000 0.000 0.201 222 D C 0.637 176.926 176.300 -0.018 0.000 0.980 222 D CA 1.209 55.199 54.000 -0.018 0.000 0.849 222 D CB 0.336 41.125 40.800 -0.018 0.000 1.001 222 D HN -0.112 nan 8.370 nan 0.000 0.452 223 V N -0.159 119.744 119.914 -0.019 0.000 2.925 223 V HA 0.339 4.459 4.120 -0.000 0.000 0.311 223 V C -0.475 175.609 176.094 -0.017 0.000 1.104 223 V CA -0.885 61.403 62.300 -0.020 0.000 0.954 223 V CB 2.313 34.121 31.823 -0.026 0.000 1.022 223 V HN -0.075 nan 8.190 nan 0.000 0.427 224 S N 2.160 117.852 115.700 -0.014 0.000 2.489 224 S HA 0.519 4.989 4.470 -0.000 0.000 0.277 224 S C -0.324 174.265 174.600 -0.018 0.000 1.230 224 S CA -0.403 57.792 58.200 -0.009 0.000 1.053 224 S CB 1.213 64.413 63.200 0.002 0.000 0.955 224 S HN 0.475 nan 8.310 nan 0.000 0.488 225 V N 5.814 125.717 119.914 -0.019 0.000 2.313 225 V HA 0.314 4.434 4.120 -0.000 0.000 0.278 225 V C -0.274 175.811 176.094 -0.014 0.000 1.017 225 V CA -0.545 61.736 62.300 -0.031 0.000 0.823 225 V CB 0.679 32.477 31.823 -0.041 0.000 1.010 225 V HN 0.725 nan 8.190 nan 0.000 0.443 226 L N 5.026 126.242 121.223 -0.011 0.000 2.260 226 L HA 0.677 5.017 4.340 -0.000 0.000 0.289 226 L C 0.311 177.198 176.870 0.027 0.000 1.057 226 L CA 0.432 55.291 54.840 0.033 0.000 0.811 226 L CB 1.208 43.290 42.059 0.039 0.000 1.184 226 L HN 0.728 nan 8.230 nan 0.000 0.429 227 T N 1.884 116.476 114.554 0.064 0.000 2.648 227 T HA 0.703 5.053 4.350 -0.000 0.000 0.304 227 T C -1.982 172.778 174.700 0.101 0.000 1.312 227 T CA -0.409 61.655 62.100 -0.061 0.000 1.023 227 T CB 1.519 70.307 68.868 -0.134 0.000 1.612 227 T HN 0.467 nan 8.240 nan 0.000 0.487 228 Y N -1.902 118.464 120.300 0.110 0.000 2.638 228 Y HA 0.596 5.146 4.550 -0.000 0.000 0.334 228 Y C 0.213 176.176 175.900 0.105 0.000 1.182 228 Y CA -0.377 57.780 58.100 0.094 0.000 1.102 228 Y CB 0.336 38.845 38.460 0.082 0.000 1.343 228 Y HN 1.408 nan 8.280 nan 0.000 0.463 229 G N 0.837 109.791 108.800 0.258 0.000 2.498 229 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.251 229 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.251 229 G C 0.598 175.642 174.900 0.240 0.000 1.170 229 G CA 0.410 45.634 45.100 0.206 0.000 0.944 229 G HN 1.191 nan 8.290 nan 0.000 0.567 230 T N 1.503 116.191 114.554 0.222 0.000 2.904 230 T HA -0.002 4.347 4.350 -0.000 0.000 0.267 230 T C 2.606 177.497 174.700 0.318 0.000 1.059 230 T CA 2.927 65.209 62.100 0.303 0.000 1.137 230 T CB -0.690 68.391 68.868 0.355 0.000 0.879 230 T HN 1.380 nan 8.240 nan 0.000 0.467 231 T N 0.478 115.136 114.554 0.173 0.000 3.155 231 T HA 0.035 4.384 4.350 -0.000 0.000 0.264 231 T C 1.874 176.598 174.700 0.039 0.000 1.160 231 T CA 0.161 62.286 62.100 0.042 0.000 1.075 231 T CB -0.654 68.144 68.868 -0.118 0.000 0.921 231 T HN 0.179 nan 8.240 nan 0.000 0.533 232 V N 0.267 120.257 119.914 0.127 0.000 2.283 232 V HA -0.090 4.030 4.120 -0.000 0.000 0.243 232 V C 2.142 178.233 176.094 -0.005 0.000 1.039 232 V CA 1.351 63.679 62.300 0.047 0.000 1.016 232 V CB -0.807 31.052 31.823 0.060 0.000 0.650 232 V HN 0.463 nan 8.190 nan 0.000 0.449 233 Y N -0.426 119.904 120.300 0.051 0.000 2.509 233 Y HA -0.026 4.524 4.550 -0.000 0.000 0.293 233 Y C 2.245 178.122 175.900 -0.038 0.000 1.133 233 Y CA 0.645 58.758 58.100 0.022 0.000 1.283 233 Y CB -0.554 37.921 38.460 0.025 0.000 1.001 233 Y HN 0.044 nan 8.280 nan 0.000 0.555 234 V N -1.004 118.969 119.914 0.097 0.000 2.788 234 V HA -0.128 3.992 4.120 -0.000 0.000 0.251 234 V C 2.308 178.363 176.094 -0.064 0.000 1.068 234 V CA 1.309 63.593 62.300 -0.025 0.000 1.090 234 V CB -0.772 31.022 31.823 -0.048 0.000 0.710 234 V HN 0.400 nan 8.190 nan 0.000 0.467 235 A N -0.644 122.145 122.820 -0.053 0.000 1.930 235 A HA -0.173 4.147 4.320 -0.000 0.000 0.215 235 A C 2.156 179.707 177.584 -0.055 0.000 1.176 235 A CA 1.252 53.248 52.037 -0.067 0.000 0.632 235 A CB -0.292 18.667 19.000 -0.068 0.000 0.819 235 A HN 0.565 nan 8.150 nan 0.000 0.445 236 Q N -0.355 119.414 119.800 -0.052 0.000 2.020 236 Q HA -0.133 4.206 4.340 -0.000 0.000 0.202 236 Q C 2.159 178.143 176.000 -0.025 0.000 0.982 236 Q CA 1.859 57.635 55.803 -0.045 0.000 0.838 236 Q CB -0.388 28.312 28.738 -0.063 0.000 0.899 236 Q HN 0.467 nan 8.270 nan 0.000 0.423 237 V N 0.972 120.872 119.914 -0.022 0.000 2.358 237 V HA -0.252 3.868 4.120 -0.000 0.000 0.246 237 V C 2.271 178.353 176.094 -0.020 0.000 1.047 237 V CA 1.735 64.027 62.300 -0.013 0.000 1.035 237 V CB -1.001 30.801 31.823 -0.034 0.000 0.658 237 V HN 0.404 nan 8.190 nan 0.000 0.452 238 A N 0.017 122.808 122.820 -0.048 0.000 1.978 238 A HA -0.128 4.191 4.320 -0.000 0.000 0.220 238 A C 2.392 179.957 177.584 -0.032 0.000 1.170 238 A CA 2.086 54.095 52.037 -0.047 0.000 0.636 238 A CB -0.660 18.297 19.000 -0.072 0.000 0.810 238 A HN 0.575 nan 8.150 nan 0.000 0.448 239 A N -0.558 122.243 122.820 -0.032 0.000 1.930 239 A HA -0.131 4.189 4.320 -0.000 0.000 0.217 239 A C 1.995 179.569 177.584 -0.016 0.000 1.175 239 A CA 1.651 53.672 52.037 -0.027 0.000 0.627 239 A CB -0.446 18.538 19.000 -0.028 0.000 0.815 239 A HN 0.641 nan 8.150 nan 0.000 0.443 240 E N -0.306 119.888 120.200 -0.010 0.000 2.204 240 E HA -0.175 4.174 4.350 -0.000 0.000 0.194 240 E C 1.820 178.420 176.600 -0.001 0.000 0.989 240 E CA 1.115 57.514 56.400 -0.003 0.000 0.824 240 E CB -0.036 29.667 29.700 0.005 0.000 0.756 240 E HN 0.756 nan 8.360 nan 0.000 0.477 241 E N -0.414 119.787 120.200 0.002 0.000 2.076 241 E HA -0.047 4.303 4.350 -0.000 0.000 0.190 241 E C 2.001 178.599 176.600 -0.004 0.000 0.979 241 E CA 0.897 57.299 56.400 0.004 0.000 0.807 241 E CB 0.191 29.901 29.700 0.016 0.000 0.761 241 E HN 0.058 nan 8.360 nan 0.000 0.454 242 S N -0.883 114.811 115.700 -0.010 0.000 2.489 242 S HA 0.017 4.487 4.470 -0.000 0.000 0.228 242 S C 1.565 176.158 174.600 -0.013 0.000 0.995 242 S CA 0.699 58.891 58.200 -0.013 0.000 0.934 242 S CB 0.320 63.508 63.200 -0.019 0.000 0.771 242 S HN 0.547 nan 8.310 nan 0.000 0.522 243 G N 0.811 109.604 108.800 -0.011 0.000 2.347 243 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.247 243 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.247 243 G C 0.317 175.209 174.900 -0.013 0.000 1.037 243 G CA 0.170 45.263 45.100 -0.011 0.000 0.622 243 G HN 0.458 nan 8.290 nan 0.000 0.521 244 V N 1.853 121.757 119.914 -0.016 0.000 2.678 244 V HA 0.134 4.254 4.120 -0.000 0.000 0.304 244 V C 1.098 177.182 176.094 -0.017 0.000 1.086 244 V CA 1.331 63.621 62.300 -0.018 0.000 1.246 244 V CB 1.014 32.824 31.823 -0.022 0.000 0.861 244 V HN 0.475 nan 8.190 nan 0.000 0.491 245 D N 4.220 124.610 120.400 -0.016 0.000 2.934 245 D HA 0.360 5.000 4.640 -0.000 0.000 0.237 245 D C 0.557 176.847 176.300 -0.016 0.000 1.158 245 D CA 0.149 54.140 54.000 -0.015 0.000 0.971 245 D CB -0.126 40.666 40.800 -0.013 0.000 1.123 245 D HN 0.802 nan 8.370 nan 0.000 0.467 246 A N 1.552 124.360 122.820 -0.019 0.000 2.388 246 A HA 0.266 4.586 4.320 -0.000 0.000 0.257 246 A C 0.352 177.925 177.584 -0.019 0.000 1.095 246 A CA -0.492 51.532 52.037 -0.021 0.000 0.791 246 A CB 0.415 19.398 19.000 -0.028 0.000 1.029 246 A HN 0.498 nan 8.150 nan 0.000 0.489 247 E N 1.988 122.178 120.200 -0.016 0.000 2.130 247 E HA 0.421 4.771 4.350 -0.000 0.000 0.284 247 E C -1.118 175.474 176.600 -0.014 0.000 1.018 247 E CA -0.405 55.988 56.400 -0.012 0.000 0.817 247 E CB 0.713 30.410 29.700 -0.005 0.000 1.078 247 E HN 0.403 nan 8.360 nan 0.000 0.396 248 V N 7.060 126.963 119.914 -0.017 0.000 2.408 248 V HA 0.228 4.348 4.120 -0.000 0.000 0.267 248 V C 0.203 176.292 176.094 -0.008 0.000 1.047 248 V CA -0.271 62.016 62.300 -0.022 0.000 0.937 248 V CB 0.577 32.376 31.823 -0.039 0.000 0.999 248 V HN 0.619 nan 8.190 nan 0.000 0.472 249 I N 4.077 124.651 120.570 0.006 0.000 2.355 249 I HA 0.323 4.492 4.170 -0.000 0.000 0.288 249 I C -0.352 175.798 176.117 0.056 0.000 0.999 249 I CA -0.394 60.924 61.300 0.029 0.000 1.163 249 I CB 1.578 39.602 38.000 0.040 0.000 1.316 249 I HN 0.516 nan 8.210 nan 0.000 0.454 250 D N 7.161 127.594 120.400 0.056 0.000 2.479 250 D HA 0.241 4.880 4.640 -0.000 0.000 0.218 250 D C 1.157 177.527 176.300 0.117 0.000 1.131 250 D CA -0.286 53.772 54.000 0.096 0.000 0.916 250 D CB 0.779 41.616 40.800 0.062 0.000 1.022 250 D HN 0.439 nan 8.370 nan 0.000 0.515 251 L N 3.056 124.387 121.223 0.179 0.000 2.064 251 L HA -0.303 4.037 4.340 -0.000 0.000 0.216 251 L C 2.023 178.942 176.870 0.082 0.000 1.077 251 L CA 1.278 56.208 54.840 0.148 0.000 0.766 251 L CB -0.502 41.691 42.059 0.223 0.000 0.890 251 L HN 0.590 nan 8.230 nan 0.000 0.435 252 R N -2.119 118.430 120.500 0.082 0.000 2.991 252 R HA -0.186 4.154 4.340 -0.000 0.000 0.236 252 R C 0.294 176.570 176.300 -0.040 0.000 0.788 252 R CA 1.569 57.682 56.100 0.022 0.000 1.764 252 R CB -1.299 29.017 30.300 0.026 0.000 1.289 252 R HN 0.323 nan 8.270 nan 0.000 0.583 253 S N 0.714 116.393 115.700 -0.034 0.000 2.594 253 S HA 0.396 4.866 4.470 -0.000 0.000 0.322 253 S C 1.094 175.652 174.600 -0.071 0.000 1.085 253 S CA -0.661 57.497 58.200 -0.070 0.000 1.116 253 S CB 1.447 64.612 63.200 -0.057 0.000 0.979 253 S HN 0.190 nan 8.310 nan 0.000 0.465 254 L N 1.780 122.885 121.223 -0.197 0.000 2.027 254 L HA 0.141 4.481 4.340 -0.000 0.000 0.206 254 L C 0.652 177.577 176.870 0.092 0.000 1.074 254 L CA 1.040 55.704 54.840 -0.293 0.000 0.745 254 L CB 0.049 41.574 42.059 -0.891 0.000 0.898 254 L HN 0.572 nan 8.230 nan 0.000 0.433 255 W N 0.220 121.409 121.300 -0.184 0.000 4.020 255 W HA 0.254 4.914 4.660 -0.000 0.000 0.293 255 W C -3.027 173.453 176.519 -0.065 0.000 1.236 255 W CA -1.519 55.793 57.345 -0.056 0.000 1.265 255 W CB 1.241 30.689 29.460 -0.019 0.000 1.248 255 W HN -0.281 nan 8.180 nan 0.000 0.501 256 P HA 0.079 nan 4.420 nan 0.000 0.269 256 P C -0.435 176.582 177.300 -0.472 0.000 1.215 256 P CA 0.306 62.787 63.100 -1.032 0.000 0.780 256 P CB 0.635 31.910 31.700 -0.709 0.000 0.898 257 L N -0.605 120.356 121.223 -0.437 0.000 2.271 257 L HA 0.680 5.020 4.340 -0.000 0.000 0.265 257 L C 0.092 176.897 176.870 -0.108 0.000 1.013 257 L CA -0.748 54.027 54.840 -0.109 0.000 0.820 257 L CB 0.031 42.170 42.059 0.134 0.000 1.352 257 L HN 0.043 nan 8.230 nan 0.000 0.443 258 D N 0.613 120.997 120.400 -0.027 0.000 2.551 258 D HA 0.088 4.728 4.640 -0.000 0.000 0.223 258 D C 0.999 177.306 176.300 0.012 0.000 1.144 258 D CA -0.041 53.950 54.000 -0.016 0.000 1.025 258 D CB 0.326 41.128 40.800 0.004 0.000 1.085 258 D HN 0.649 nan 8.370 nan 0.000 0.506 259 L N 2.754 123.979 121.223 0.003 0.000 2.129 259 L HA -0.160 4.179 4.340 -0.000 0.000 0.212 259 L C 1.386 178.295 176.870 0.064 0.000 1.087 259 L CA 1.788 56.653 54.840 0.043 0.000 0.757 259 L CB -0.027 42.066 42.059 0.058 0.000 0.896 259 L HN 0.235 nan 8.230 nan 0.000 0.434 260 D N -1.342 119.087 120.400 0.047 0.000 2.085 260 D HA -0.132 4.508 4.640 -0.000 0.000 0.199 260 D C 1.961 178.289 176.300 0.046 0.000 0.981 260 D CA 1.920 55.950 54.000 0.051 0.000 0.834 260 D CB -0.443 40.377 40.800 0.033 0.000 0.992 260 D HN 0.290 nan 8.370 nan 0.000 0.457 261 T N 1.419 115.993 114.554 0.035 0.000 2.869 261 T HA -0.113 4.237 4.350 -0.000 0.000 0.270 261 T C 2.078 176.802 174.700 0.040 0.000 1.082 261 T CA 0.658 62.778 62.100 0.033 0.000 1.123 261 T CB -0.093 68.792 68.868 0.028 0.000 0.856 261 T HN 0.178 nan 8.240 nan 0.000 0.499 262 I N -0.049 120.549 120.570 0.047 0.000 2.385 262 I HA -0.027 4.143 4.170 -0.000 0.000 0.244 262 I C 2.298 178.447 176.117 0.054 0.000 1.089 262 I CA 0.577 61.906 61.300 0.048 0.000 1.410 262 I CB -0.284 37.746 38.000 0.050 0.000 1.117 262 I HN 0.016 nan 8.210 nan 0.000 0.429 263 V N 1.055 121.011 119.914 0.070 0.000 2.720 263 V HA -0.252 3.867 4.120 -0.000 0.000 0.256 263 V C 2.345 178.492 176.094 0.088 0.000 1.082 263 V CA 1.785 64.140 62.300 0.092 0.000 1.101 263 V CB -0.720 31.187 31.823 0.140 0.000 0.693 263 V HN 0.469 nan 8.190 nan 0.000 0.479 264 E N -0.177 120.065 120.200 0.070 0.000 2.170 264 E HA -0.114 4.236 4.350 -0.000 0.000 0.191 264 E C 2.250 178.881 176.600 0.051 0.000 0.981 264 E CA 1.003 57.440 56.400 0.062 0.000 0.830 264 E CB 0.092 29.820 29.700 0.047 0.000 0.775 264 E HN 0.573 nan 8.360 nan 0.000 0.470 265 S N -0.266 115.460 115.700 0.043 0.000 2.436 265 S HA -0.044 4.426 4.470 -0.000 0.000 0.228 265 S C 1.804 176.423 174.600 0.031 0.000 1.014 265 S CA 0.557 58.775 58.200 0.030 0.000 0.950 265 S CB 0.373 63.587 63.200 0.024 0.000 0.784 265 S HN 0.119 nan 8.310 nan 0.000 0.504 266 V N 1.681 121.622 119.914 0.044 0.000 2.788 266 V HA 0.027 4.147 4.120 -0.000 0.000 0.251 266 V C 2.246 178.384 176.094 0.073 0.000 1.068 266 V CA 1.055 63.383 62.300 0.046 0.000 1.090 266 V CB -0.384 31.468 31.823 0.048 0.000 0.710 266 V HN 0.374 nan 8.190 nan 0.000 0.467 267 K N 0.843 121.304 120.400 0.103 0.000 2.026 267 K HA -0.222 4.098 4.320 -0.000 0.000 0.208 267 K C 2.299 178.927 176.600 0.046 0.000 1.048 267 K CA 1.681 58.071 56.287 0.172 0.000 0.929 267 K CB -0.106 32.513 32.500 0.198 0.000 0.713 267 K HN 0.362 nan 8.250 nan 0.000 0.439 268 K N 0.055 120.468 120.400 0.022 0.000 1.967 268 K HA -0.121 4.198 4.320 -0.000 0.000 0.212 268 K C 1.981 178.565 176.600 -0.026 0.000 1.044 268 K CA 2.046 58.323 56.287 -0.017 0.000 0.942 268 K CB -0.490 32.008 32.500 -0.004 0.000 0.726 268 K HN 0.094 nan 8.250 nan 0.000 0.440 269 T N -0.657 113.892 114.554 -0.008 0.000 2.570 269 T HA -0.164 4.186 4.350 -0.000 0.000 0.266 269 T C 1.311 176.002 174.700 -0.016 0.000 1.071 269 T CA 2.428 64.521 62.100 -0.011 0.000 1.172 269 T CB -0.693 68.172 68.868 -0.004 0.000 0.864 269 T HN 0.710 nan 8.240 nan 0.000 0.421 270 G N 1.593 110.393 108.800 -0.000 0.000 2.179 270 G HA2 -0.191 3.769 3.960 -0.000 0.000 0.220 270 G HA3 -0.191 3.769 3.960 -0.000 0.000 0.220 270 G C 0.095 174.995 174.900 -0.001 0.000 0.990 270 G CA 0.048 45.149 45.100 0.002 0.000 0.646 270 G HN 0.871 nan 8.290 nan 0.000 0.517 271 R N -1.426 119.072 120.500 -0.003 0.000 2.604 271 R HA 0.664 5.004 4.340 -0.000 0.000 0.261 271 R C -0.500 175.792 176.300 -0.012 0.000 1.080 271 R CA -0.423 55.671 56.100 -0.011 0.000 0.917 271 R CB 0.727 31.016 30.300 -0.019 0.000 1.252 271 R HN 1.088 nan 8.270 nan 0.000 0.456 272 C N 0.120 119.409 119.300 -0.018 0.000 3.090 272 C HA 0.907 5.367 4.460 -0.000 0.000 0.305 272 C C -0.982 173.984 174.990 -0.040 0.000 1.292 272 C CA -0.644 58.360 59.018 -0.024 0.000 1.482 272 C CB 1.755 29.486 27.740 -0.015 0.000 1.897 272 C HN 0.672 nan 8.230 nan 0.000 0.469 273 V N 2.830 122.713 119.914 -0.051 0.000 2.577 273 V HA 0.579 4.699 4.120 -0.000 0.000 0.303 273 V C -0.261 175.779 176.094 -0.090 0.000 1.042 273 V CA -0.411 61.844 62.300 -0.075 0.000 0.872 273 V CB 1.539 33.313 31.823 -0.081 0.000 0.998 273 V HN 0.896 nan 8.190 nan 0.000 0.423 274 V N 5.090 124.933 119.914 -0.118 0.000 2.439 274 V HA 0.561 4.680 4.120 -0.000 0.000 0.282 274 V C -0.234 175.721 176.094 -0.233 0.000 1.039 274 V CA -0.397 61.820 62.300 -0.138 0.000 0.913 274 V CB 1.765 33.509 31.823 -0.131 0.000 0.983 274 V HN 0.637 nan 8.190 nan 0.000 0.460 275 V N 5.622 125.395 119.914 -0.235 0.000 2.482 275 V HA 0.617 4.737 4.120 -0.000 0.000 0.295 275 V C -0.846 175.056 176.094 -0.320 0.000 1.026 275 V CA -0.564 61.549 62.300 -0.313 0.000 0.856 275 V CB 1.554 33.231 31.823 -0.242 0.000 1.001 275 V HN 1.192 nan 8.190 nan 0.000 0.424 276 H N 0.861 119.773 119.070 -0.263 0.000 3.046 276 H HA 0.532 5.088 4.556 -0.000 0.000 0.361 276 H C 0.186 175.423 175.328 -0.151 0.000 1.235 276 H CA -0.911 54.972 56.048 -0.276 0.000 1.146 276 H CB 1.134 30.783 29.762 -0.188 0.000 1.859 276 H HN 0.326 nan 8.280 nan 0.000 0.548 277 E N 1.470 121.777 120.200 0.177 0.000 2.077 277 E HA -0.005 4.345 4.350 -0.000 0.000 0.193 277 E C 0.847 177.638 176.600 0.320 0.000 0.989 277 E CA 1.034 57.566 56.400 0.221 0.000 0.800 277 E CB -0.034 29.867 29.700 0.334 0.000 0.746 277 E HN 0.719 nan 8.360 nan 0.000 0.452 278 A N 2.091 125.090 122.820 0.297 0.000 2.615 278 A HA -0.035 4.285 4.320 -0.000 0.000 0.230 278 A C 0.880 178.634 177.584 0.282 0.000 1.062 278 A CA 0.606 52.770 52.037 0.210 0.000 0.758 278 A CB -0.248 18.712 19.000 -0.068 0.000 0.995 278 A HN 0.310 nan 8.150 nan 0.000 0.511 279 T N 0.287 114.996 114.554 0.258 0.000 2.716 279 T HA 0.132 4.482 4.350 -0.000 0.000 0.335 279 T C 1.204 176.025 174.700 0.201 0.000 1.081 279 T CA 0.692 62.931 62.100 0.233 0.000 1.073 279 T CB 0.277 69.275 68.868 0.217 0.000 0.993 279 T HN 0.696 nan 8.240 nan 0.000 0.547 280 R N 0.488 121.065 120.500 0.129 0.000 2.060 280 R HA 0.061 4.401 4.340 -0.000 0.000 0.218 280 R C 0.917 177.280 176.300 0.104 0.000 1.200 280 R CA 0.708 56.866 56.100 0.098 0.000 0.935 280 R CB -1.176 29.139 30.300 0.024 0.000 0.814 280 R HN 0.695 nan 8.270 nan 0.000 0.460 281 T N 2.037 116.639 114.554 0.080 0.000 2.718 281 T HA -0.137 4.212 4.350 -0.000 0.000 0.265 281 T C 0.665 175.402 174.700 0.061 0.000 1.014 281 T CA 0.548 62.685 62.100 0.062 0.000 1.172 281 T CB -0.355 68.549 68.868 0.059 0.000 1.007 281 T HN 0.546 nan 8.240 nan 0.000 0.500 282 C N 2.391 121.718 119.300 0.044 0.000 4.297 282 C HA -0.131 4.329 4.460 -0.000 0.000 0.290 282 C C 1.731 176.749 174.990 0.048 0.000 1.444 282 C CA 0.255 59.293 59.018 0.032 0.000 1.982 282 C CB -2.513 25.240 27.740 0.021 0.000 1.276 282 C HN 1.264 nan 8.230 nan 0.000 0.797 283 G N -1.233 107.619 108.800 0.086 0.000 2.611 283 G HA2 0.423 4.383 3.960 -0.000 0.000 0.273 283 G HA3 0.423 4.383 3.960 -0.000 0.000 0.273 283 G C 0.369 175.345 174.900 0.127 0.000 1.305 283 G CA 0.139 45.296 45.100 0.095 0.000 1.010 283 G HN 0.306 nan 8.290 nan 0.000 0.509 284 F N 0.969 120.864 119.950 -0.090 0.000 2.216 284 F HA 0.016 4.543 4.527 -0.000 0.000 0.300 284 F C 2.470 178.340 175.800 0.117 0.000 1.085 284 F CA 1.589 59.572 58.000 -0.030 0.000 1.326 284 F CB -0.494 38.473 39.000 -0.054 0.000 1.027 284 F HN 0.374 nan 8.300 nan 0.000 0.497 285 G N -0.323 108.640 108.800 0.273 0.000 2.501 285 G HA2 -0.190 3.769 3.960 -0.000 0.000 0.220 285 G HA3 -0.190 3.769 3.960 -0.000 0.000 0.220 285 G C 1.767 176.638 174.900 -0.048 0.000 1.114 285 G CA 0.702 45.886 45.100 0.139 0.000 0.757 285 G HN 0.585 nan 8.290 nan 0.000 0.559 286 A N 0.377 123.180 122.820 -0.028 0.000 2.016 286 A HA 0.145 4.465 4.320 -0.000 0.000 0.217 286 A C 2.121 179.630 177.584 -0.126 0.000 1.162 286 A CA 1.923 53.924 52.037 -0.060 0.000 0.662 286 A CB -0.146 18.839 19.000 -0.024 0.000 0.812 286 A HN 0.377 nan 8.150 nan 0.000 0.450 287 E N 0.286 120.358 120.200 -0.213 0.000 2.086 287 E HA -0.004 4.346 4.350 -0.000 0.000 0.190 287 E C 1.798 178.240 176.600 -0.265 0.000 0.975 287 E CA 0.800 57.049 56.400 -0.252 0.000 0.813 287 E CB -0.428 29.082 29.700 -0.317 0.000 0.768 287 E HN 0.536 nan 8.360 nan 0.000 0.457 288 L N -0.199 120.797 121.223 -0.379 0.000 2.012 288 L HA -0.185 4.155 4.340 -0.000 0.000 0.210 288 L C 2.435 179.215 176.870 -0.150 0.000 1.073 288 L CA 1.169 55.850 54.840 -0.266 0.000 0.748 288 L CB -0.542 41.350 42.059 -0.278 0.000 0.891 288 L HN 0.096 nan 8.230 nan 0.000 0.431 289 V N -0.999 118.835 119.914 -0.133 0.000 2.343 289 V HA -0.277 3.843 4.120 -0.000 0.000 0.247 289 V C 2.523 178.571 176.094 -0.077 0.000 1.051 289 V CA 2.056 64.304 62.300 -0.086 0.000 1.036 289 V CB -0.331 31.448 31.823 -0.072 0.000 0.654 289 V HN 0.380 nan 8.190 nan 0.000 0.451 290 S N -0.337 115.307 115.700 -0.094 0.000 2.423 290 S HA -0.003 4.467 4.470 -0.000 0.000 0.231 290 S C 1.792 176.333 174.600 -0.099 0.000 1.014 290 S CA 1.159 59.308 58.200 -0.085 0.000 0.965 290 S CB -0.184 62.961 63.200 -0.091 0.000 0.785 290 S HN 0.467 nan 8.310 nan 0.000 0.495 291 L N 0.308 121.455 121.223 -0.126 0.000 2.162 291 L HA 0.048 4.387 4.340 -0.000 0.000 0.205 291 L C 2.236 178.994 176.870 -0.188 0.000 1.086 291 L CA 0.508 55.229 54.840 -0.198 0.000 0.778 291 L CB -0.530 41.423 42.059 -0.178 0.000 0.928 291 L HN 0.162 nan 8.230 nan 0.000 0.446 292 V N 0.159 120.015 119.914 -0.097 0.000 2.343 292 V HA -0.292 3.827 4.120 -0.000 0.000 0.247 292 V C 2.511 178.610 176.094 0.008 0.000 1.051 292 V CA 1.872 64.151 62.300 -0.036 0.000 1.036 292 V CB -0.574 31.235 31.823 -0.023 0.000 0.654 292 V HN 0.544 nan 8.190 nan 0.000 0.451 293 Q N 0.067 119.870 119.800 0.005 0.000 2.364 293 Q HA -0.217 4.123 4.340 -0.000 0.000 0.207 293 Q C 2.013 178.048 176.000 0.057 0.000 0.970 293 Q CA 1.839 57.680 55.803 0.063 0.000 0.888 293 Q CB 0.100 28.860 28.738 0.037 0.000 0.951 293 Q HN 0.829 nan 8.270 nan 0.000 0.469 294 E N -1.169 119.042 120.200 0.018 0.000 2.162 294 E HA -0.064 4.286 4.350 -0.000 0.000 0.193 294 E C 0.928 177.672 176.600 0.240 0.000 0.953 294 E CA 0.145 56.588 56.400 0.071 0.000 0.849 294 E CB 0.144 29.874 29.700 0.049 0.000 0.810 294 E HN 0.588 nan 8.360 nan 0.000 0.470 295 H N -1.968 117.108 119.070 0.010 0.000 2.551 295 H HA 0.240 4.796 4.556 -0.000 0.000 0.271 295 H C 0.005 175.333 175.328 0.001 0.000 0.984 295 H CA -0.375 55.678 56.048 0.008 0.000 1.164 295 H CB 0.586 30.359 29.762 0.017 0.000 1.437 295 H HN 0.108 nan 8.280 nan 0.000 0.550 296 C N 0.627 120.005 119.300 0.130 0.000 3.359 296 C HA 0.038 4.498 4.460 -0.000 0.000 0.279 296 C C 1.285 176.314 174.990 0.064 0.000 2.476 296 C CA -0.840 58.224 59.018 0.076 0.000 1.566 296 C CB -1.589 26.205 27.740 0.090 0.000 3.185 296 C HN 0.527 nan 8.230 nan 0.000 0.435 297 F N 1.972 121.832 119.950 -0.150 0.000 2.113 297 F HA -0.097 4.430 4.527 -0.000 0.000 0.297 297 F C 2.414 178.067 175.800 -0.246 0.000 1.103 297 F CA 1.915 59.765 58.000 -0.250 0.000 1.248 297 F CB -0.148 38.599 39.000 -0.421 0.000 0.999 297 F HN 0.418 nan 8.300 nan 0.000 0.475 298 H N -1.542 117.465 119.070 -0.105 0.000 2.372 298 H HA -0.010 4.546 4.556 -0.000 0.000 0.301 298 H C 1.831 177.152 175.328 -0.012 0.000 1.065 298 H CA 1.694 57.644 56.048 -0.164 0.000 1.364 298 H CB -1.169 28.576 29.762 -0.028 0.000 1.406 298 H HN 0.493 nan 8.280 nan 0.000 0.521 299 H N -0.013 119.086 119.070 0.048 0.000 2.568 299 H HA -0.012 4.544 4.556 -0.000 0.000 0.275 299 H C 0.168 175.479 175.328 -0.028 0.000 1.028 299 H CA -0.577 55.480 56.048 0.016 0.000 1.173 299 H CB 0.154 29.938 29.762 0.036 0.000 1.335 299 H HN -0.039 nan 8.280 nan 0.000 0.614 300 L N 2.245 123.487 121.223 0.031 0.000 2.278 300 L HA 0.043 4.383 4.340 -0.000 0.000 0.287 300 L C 0.418 177.253 176.870 -0.057 0.000 1.072 300 L CA -0.094 54.729 54.840 -0.029 0.000 0.819 300 L CB 0.853 42.866 42.059 -0.077 0.000 1.176 300 L HN 0.021 nan 8.230 nan 0.000 0.435 301 E N 5.338 125.518 120.200 -0.034 0.000 2.411 301 E HA 0.566 4.915 4.350 -0.000 0.000 0.204 301 E C -0.336 176.242 176.600 -0.037 0.000 1.059 301 E CA 0.087 56.465 56.400 -0.038 0.000 1.112 301 E CB 0.306 29.989 29.700 -0.029 0.000 1.168 301 E HN 0.621 nan 8.360 nan 0.000 0.445 302 A N 0.718 123.513 122.820 -0.042 0.000 2.529 302 A HA 0.366 4.685 4.320 -0.000 0.000 0.300 302 A C -2.971 174.596 177.584 -0.029 0.000 0.942 302 A CA -1.181 50.836 52.037 -0.033 0.000 0.614 302 A CB -0.061 18.923 19.000 -0.027 0.000 1.367 302 A HN -0.027 nan 8.150 nan 0.000 0.443 303 P HA 0.457 nan 4.420 nan 0.000 0.271 303 P C -0.476 176.812 177.300 -0.020 0.000 1.216 303 P CA 0.053 63.145 63.100 -0.014 0.000 0.771 303 P CB 0.193 31.887 31.700 -0.011 0.000 0.864 304 I N 2.896 123.456 120.570 -0.018 0.000 2.533 304 I HA 0.059 4.229 4.170 -0.000 0.000 0.284 304 I C 1.057 177.149 176.117 -0.042 0.000 1.109 304 I CA 0.239 61.522 61.300 -0.029 0.000 1.412 304 I CB 0.180 38.165 38.000 -0.026 0.000 1.396 304 I HN 0.218 nan 8.210 nan 0.000 0.543 305 E N 6.885 127.052 120.200 -0.055 0.000 2.212 305 E HA 0.554 4.904 4.350 -0.000 0.000 0.270 305 E C -0.638 175.899 176.600 -0.105 0.000 0.956 305 E CA -0.857 55.500 56.400 -0.072 0.000 0.825 305 E CB 2.253 31.912 29.700 -0.069 0.000 1.167 305 E HN 0.567 nan 8.360 nan 0.000 0.400 306 R N -0.942 119.477 120.500 -0.134 0.000 2.533 306 R HA 0.547 4.887 4.340 -0.000 0.000 0.288 306 R C -1.289 174.858 176.300 -0.255 0.000 1.039 306 R CA -0.771 55.208 56.100 -0.201 0.000 0.909 306 R CB 0.820 30.995 30.300 -0.209 0.000 1.195 306 R HN 0.096 nan 8.270 nan 0.000 0.438 307 V N 3.110 122.840 119.914 -0.307 0.000 2.328 307 V HA 0.472 4.592 4.120 -0.000 0.000 0.278 307 V C 0.291 176.102 176.094 -0.473 0.000 1.021 307 V CA -0.160 61.924 62.300 -0.360 0.000 0.838 307 V CB 0.855 32.496 31.823 -0.303 0.000 0.999 307 V HN 1.060 nan 8.190 nan 0.000 0.447 308 T N 1.730 115.961 114.554 -0.538 0.000 2.669 308 T HA 0.745 5.095 4.350 -0.000 0.000 0.283 308 T C 0.321 174.631 174.700 -0.651 0.000 1.019 308 T CA -0.206 61.582 62.100 -0.520 0.000 1.039 308 T CB 1.512 70.111 68.868 -0.448 0.000 1.374 308 T HN 0.778 nan 8.240 nan 0.000 0.523 309 G N -0.768 107.747 108.800 -0.475 0.000 2.569 309 G HA2 0.461 4.421 3.960 -0.000 0.000 0.249 309 G HA3 0.461 4.421 3.960 -0.000 0.000 0.249 309 G C -0.641 173.858 174.900 -0.669 0.000 1.216 309 G CA -1.038 43.550 45.100 -0.853 0.000 0.845 309 G HN 0.661 nan 8.290 nan 0.000 0.568 310 W N -0.866 120.141 121.300 -0.488 0.000 2.093 310 W HA 0.216 4.876 4.660 -0.000 0.000 0.352 310 W C 0.411 177.024 176.519 0.156 0.000 1.294 310 W CA -0.665 56.641 57.345 -0.066 0.000 1.290 310 W CB 0.608 30.064 29.460 -0.007 0.000 1.149 310 W HN 0.286 nan 8.180 nan 0.000 0.606 311 D N 1.422 122.037 120.400 0.359 0.000 2.767 311 D HA 0.068 4.708 4.640 -0.000 0.000 0.231 311 D C -0.282 176.164 176.300 0.243 0.000 1.105 311 D CA 0.634 54.785 54.000 0.252 0.000 1.024 311 D CB 0.012 40.916 40.800 0.174 0.000 1.123 311 D HN 0.137 nan 8.370 nan 0.000 0.470 312 T N -0.144 114.599 114.554 0.315 0.000 2.894 312 T HA 0.407 4.757 4.350 -0.000 0.000 0.309 312 T C -2.663 172.118 174.700 0.135 0.000 1.208 312 T CA -1.665 60.560 62.100 0.209 0.000 1.016 312 T CB 1.739 70.733 68.868 0.210 0.000 1.192 312 T HN -0.181 nan 8.240 nan 0.000 0.491 313 P HA 0.172 nan 4.420 nan 0.000 0.269 313 P C -1.196 176.041 177.300 -0.106 0.000 1.209 313 P CA -0.144 62.965 63.100 0.014 0.000 0.776 313 P CB 0.136 31.849 31.700 0.021 0.000 0.876 314 Y N 4.869 125.011 120.300 -0.263 0.000 2.713 314 Y HA 0.049 4.599 4.550 -0.000 0.000 0.341 314 Y C -1.538 174.230 175.900 -0.219 0.000 1.167 314 Y CA -1.030 56.809 58.100 -0.435 0.000 1.503 314 Y CB -0.014 38.263 38.460 -0.304 0.000 1.199 314 Y HN 0.338 nan 8.280 nan 0.000 0.525 315 P HA 0.056 nan 4.420 nan 0.000 0.276 315 P C -0.542 176.824 177.300 0.111 0.000 1.261 315 P CA 0.114 63.200 63.100 -0.023 0.000 0.800 315 P CB 1.689 33.349 31.700 -0.066 0.000 1.066 316 H N 0.330 119.426 119.070 0.043 0.000 2.368 316 H HA 0.243 4.799 4.556 -0.000 0.000 0.311 316 H C 1.946 177.349 175.328 0.125 0.000 1.042 316 H CA 1.674 57.779 56.048 0.096 0.000 1.377 316 H CB -0.509 29.275 29.762 0.036 0.000 1.473 316 H HN 0.348 nan 8.280 nan 0.000 0.593 317 A N 0.621 123.425 122.820 -0.027 0.000 1.841 317 A HA -0.138 4.181 4.320 -0.000 0.000 0.214 317 A C 1.805 179.373 177.584 -0.027 0.000 1.195 317 A CA 1.606 53.598 52.037 -0.075 0.000 0.611 317 A CB -0.575 18.441 19.000 0.026 0.000 0.835 317 A HN 0.578 nan 8.150 nan 0.000 0.443 318 Q N 0.206 120.002 119.800 -0.007 0.000 2.362 318 Q HA 0.122 4.462 4.340 -0.000 0.000 0.215 318 Q C 1.134 177.108 176.000 -0.043 0.000 0.944 318 Q CA 0.661 56.469 55.803 0.009 0.000 0.964 318 Q CB -0.220 28.535 28.738 0.027 0.000 0.998 318 Q HN 0.780 nan 8.270 nan 0.000 0.488 319 E N 0.378 120.457 120.200 -0.202 0.000 2.055 319 E HA -0.244 4.106 4.350 -0.000 0.000 0.209 319 E C 0.564 176.985 176.600 -0.297 0.000 1.036 319 E CA 2.027 58.150 56.400 -0.461 0.000 0.849 319 E CB -0.271 28.718 29.700 -1.186 0.000 0.767 319 E HN 0.653 nan 8.360 nan 0.000 0.461 320 W N -0.348 120.930 121.300 -0.038 0.000 2.611 320 W HA 0.088 4.748 4.660 -0.000 0.000 0.251 320 W C 2.105 178.710 176.519 0.144 0.000 1.265 320 W CA 0.095 57.439 57.345 -0.002 0.000 1.295 320 W CB 0.002 29.312 29.460 -0.250 0.000 1.129 320 W HN 0.214 nan 8.180 nan 0.000 0.630 321 A N -1.284 121.724 122.820 0.314 0.000 2.081 321 A HA -0.054 4.266 4.320 -0.000 0.000 0.214 321 A C 1.391 179.219 177.584 0.405 0.000 1.158 321 A CA 0.641 52.854 52.037 0.293 0.000 0.724 321 A CB -0.577 18.530 19.000 0.178 0.000 0.826 321 A HN 0.426 nan 8.150 nan 0.000 0.463 322 Y N -0.969 119.465 120.300 0.222 0.000 2.222 322 Y HA 0.286 4.835 4.550 -0.000 0.000 0.290 322 Y C 0.540 176.530 175.900 0.149 0.000 1.123 322 Y CA -0.171 58.066 58.100 0.229 0.000 1.120 322 Y CB -0.295 38.061 38.460 -0.174 0.000 1.060 322 Y HN 0.173 nan 8.280 nan 0.000 0.508 323 F N 5.494 125.545 119.950 0.169 0.000 2.604 323 F HA 0.099 4.626 4.527 -0.000 0.000 0.393 323 F C -2.038 173.798 175.800 0.061 0.000 1.043 323 F CA -2.728 55.380 58.000 0.180 0.000 1.227 323 F CB 0.245 39.472 39.000 0.379 0.000 1.016 323 F HN 0.059 nan 8.300 nan 0.000 0.556 324 P HA 0.135 nan 4.420 nan 0.000 0.263 324 P C 0.016 176.952 177.300 -0.607 0.000 1.601 324 P CA 0.020 62.762 63.100 -0.597 0.000 1.161 324 P CB 0.045 31.378 31.700 -0.611 0.000 1.730 325 G N 4.339 113.004 108.800 -0.225 0.000 2.580 325 G HA2 0.247 4.207 3.960 -0.000 0.000 0.278 325 G HA3 0.247 4.207 3.960 -0.000 0.000 0.278 325 G C -1.592 173.234 174.900 -0.122 0.000 1.212 325 G CA -1.655 43.400 45.100 -0.075 0.000 0.939 325 G HN 0.128 nan 8.290 nan 0.000 0.513 326 P HA -0.212 nan 4.420 nan 0.000 0.218 326 P C 2.058 179.322 177.300 -0.061 0.000 1.147 326 P CA 2.171 65.183 63.100 -0.148 0.000 0.827 326 P CB 0.169 31.708 31.700 -0.269 0.000 0.778 327 S N -0.598 115.090 115.700 -0.020 0.000 2.311 327 S HA -0.125 4.345 4.470 -0.000 0.000 0.209 327 S C 2.086 176.679 174.600 -0.011 0.000 1.029 327 S CA 0.679 58.886 58.200 0.010 0.000 0.968 327 S CB -1.160 62.071 63.200 0.052 0.000 0.946 327 S HN -0.030 nan 8.310 nan 0.000 0.450 328 R N 0.835 121.329 120.500 -0.010 0.000 2.139 328 R HA -0.083 4.256 4.340 -0.000 0.000 0.243 328 R C 2.054 178.302 176.300 -0.086 0.000 1.145 328 R CA 1.545 57.627 56.100 -0.030 0.000 0.976 328 R CB -0.658 29.622 30.300 -0.035 0.000 0.866 328 R HN 0.415 nan 8.270 nan 0.000 0.449 329 V N -0.321 119.523 119.914 -0.117 0.000 2.255 329 V HA -0.104 4.015 4.120 -0.000 0.000 0.243 329 V C 2.395 178.435 176.094 -0.091 0.000 1.038 329 V CA 2.005 64.225 62.300 -0.135 0.000 1.008 329 V CB -1.071 30.658 31.823 -0.156 0.000 0.645 329 V HN 0.646 nan 8.190 nan 0.000 0.449 330 G N 0.043 108.802 108.800 -0.068 0.000 2.513 330 G HA2 -0.333 3.627 3.960 -0.000 0.000 0.219 330 G HA3 -0.333 3.627 3.960 -0.000 0.000 0.219 330 G C 1.775 176.652 174.900 -0.038 0.000 1.160 330 G CA 1.447 46.520 45.100 -0.046 0.000 0.767 330 G HN 0.642 nan 8.290 nan 0.000 0.571 331 A N 1.051 123.851 122.820 -0.032 0.000 1.948 331 A HA 0.124 4.444 4.320 -0.000 0.000 0.220 331 A C 2.819 180.384 177.584 -0.032 0.000 1.177 331 A CA 2.569 54.593 52.037 -0.023 0.000 0.636 331 A CB -0.768 18.226 19.000 -0.010 0.000 0.815 331 A HN 0.979 nan 8.150 nan 0.000 0.449 332 A N -0.448 122.342 122.820 -0.051 0.000 1.930 332 A HA 0.041 4.361 4.320 -0.000 0.000 0.217 332 A C 2.033 179.585 177.584 -0.052 0.000 1.175 332 A CA 1.285 53.286 52.037 -0.060 0.000 0.627 332 A CB -0.524 18.422 19.000 -0.090 0.000 0.815 332 A HN 0.480 nan 8.150 nan 0.000 0.443 333 L N -1.088 120.105 121.223 -0.051 0.000 2.450 333 L HA -0.153 4.187 4.340 -0.000 0.000 0.224 333 L C 2.288 179.138 176.870 -0.033 0.000 1.149 333 L CA 1.184 55.998 54.840 -0.043 0.000 0.816 333 L CB -0.299 41.735 42.059 -0.042 0.000 0.932 333 L HN 0.422 nan 8.230 nan 0.000 0.449 334 K N -0.157 120.225 120.400 -0.029 0.000 2.190 334 K HA -0.056 4.264 4.320 -0.000 0.000 0.202 334 K C 2.005 178.593 176.600 -0.021 0.000 1.045 334 K CA 0.164 56.438 56.287 -0.022 0.000 0.976 334 K CB 0.099 32.589 32.500 -0.017 0.000 0.849 334 K HN 0.014 nan 8.250 nan 0.000 0.468 335 K N 1.836 122.223 120.400 -0.023 0.000 2.160 335 K HA -0.111 4.209 4.320 -0.000 0.000 0.206 335 K C 1.002 177.588 176.600 -0.023 0.000 1.047 335 K CA 1.082 57.357 56.287 -0.021 0.000 0.930 335 K CB -0.145 32.342 32.500 -0.022 0.000 0.720 335 K HN 0.075 nan 8.250 nan 0.000 0.450 339 V N 0.000 119.906 119.914 -0.013 0.000 2.409 339 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 339 V CA 0.000 62.292 62.300 -0.013 0.000 1.235 339 V CB 0.000 31.816 31.823 -0.012 0.000 1.184 339 V HN 0.000 nan 8.190 nan 0.000 0.556