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 3fu0_1_A DATA FIRST_RESID 4 DATA SEQUENCE VDTCSLASPA SVCRTKHLHL RCSVDFTRRT LTGTAALTVQ SQEDNLRSLV DATA SEQUENCE LDTKDLTIEK VVINGQEVKY ALGERQSYKG SPMEISLPIA LSKNQEIVIE DATA SEQUENCE ISFETSPKSS ALQWLTPEQT SGKEHPYLFS QCQAIHCRAI LPCQDTPSVK DATA SEQUENCE LTYTAEVSVP KELVALMSAI RDGETPDPED PSRKIYKFIQ KVPIPCYLIA DATA SEQUENCE LVVGALESRQ IGPRTLVWSE KEQVEKSAYE FSETESMLKI AEDLGGPYVW DATA SEQUENCE GQYDLLVLPP SFPYGGMENP CLTFVTPTLL AGDKSLSNVI AHEISHSWTG DATA SEQUENCE NLVTNKTWDH FWLNEGHTVY LERHICGRLF GEKFRHFNAL GGWGELQNSV DATA SEQUENCE KTFGETHPFT KLVVDLTDID PDVAYSSVPY EKGFALLFYL EQLLGGPEIF DATA SEQUENCE LGFLKAYVEK FSYKSITTDD WKDFLYSYFK DKVDVLNQVD WNAWLYSPGL DATA SEQUENCE PPIKPNYDMT LTNACIALSQ RWITAKEDDL NSFNATDLKD LSSHQLNEFL DATA SEQUENCE AQTLQRAPLP LGHIKRMQEV YNFNAINNSE IRFRWLRLCI QSKWEDAIPL DATA SEQUENCE ALKMATEQGR MKFTRPLFKD LAAFDKSHDQ AVRTYQEHKA SMHPVTAMLV DATA SEQUENCE GKDLKVD VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 4 V HA 0.000 nan 4.120 nan 0.000 0.244 4 V C 0.000 176.125 176.094 0.051 0.000 1.182 4 V CA 0.000 62.325 62.300 0.042 0.000 1.235 4 V CB 0.000 31.848 31.823 0.042 0.000 1.184 5 D N 3.487 123.912 120.400 0.041 0.000 2.393 5 D HA 0.251 4.887 4.640 -0.007 0.000 0.232 5 D C 1.447 177.788 176.300 0.068 0.000 1.192 5 D CA 0.536 54.567 54.000 0.051 0.000 0.882 5 D CB 1.864 42.682 40.800 0.030 0.000 1.038 5 D HN 0.848 nan 8.370 nan 0.000 0.499 6 T N -0.202 114.403 114.554 0.084 0.000 3.160 6 T HA -0.066 4.279 4.350 -0.007 0.000 0.257 6 T C 1.746 176.507 174.700 0.101 0.000 1.147 6 T CA 0.187 62.337 62.100 0.082 0.000 1.064 6 T CB -0.387 68.530 68.868 0.082 0.000 0.949 6 T HN 0.410 nan 8.240 nan 0.000 0.526 7 C N 1.332 120.716 119.300 0.140 0.000 2.618 7 C HA 0.460 4.915 4.460 -0.007 0.000 0.264 7 C C 1.418 176.470 174.990 0.104 0.000 1.334 7 C CA -0.491 58.626 59.018 0.165 0.000 1.731 7 C CB -1.029 26.876 27.740 0.274 0.000 1.852 7 C HN 0.633 nan 8.230 nan 0.000 0.566 8 S N -0.311 115.437 115.700 0.080 0.000 2.537 8 S HA 0.634 5.100 4.470 -0.007 0.000 0.301 8 S C 0.205 174.815 174.600 0.017 0.000 1.092 8 S CA -0.543 57.687 58.200 0.049 0.000 1.048 8 S CB 0.732 63.967 63.200 0.058 0.000 1.053 8 S HN 0.402 nan 8.310 nan 0.000 0.501 9 L N 2.698 123.921 121.223 -0.000 0.000 2.693 9 L HA 0.409 4.745 4.340 -0.007 0.000 0.235 9 L C 1.172 178.042 176.870 -0.001 0.000 1.127 9 L CA -0.218 54.616 54.840 -0.009 0.000 0.914 9 L CB -0.318 41.725 42.059 -0.025 0.000 1.193 9 L HN 0.681 nan 8.230 nan 0.000 0.502 10 A N 0.029 122.851 122.820 0.003 0.000 2.313 10 A HA 0.403 4.719 4.320 -0.007 0.000 0.261 10 A C 0.618 178.206 177.584 0.007 0.000 1.090 10 A CA -0.201 51.838 52.037 0.003 0.000 0.807 10 A CB 0.286 19.287 19.000 0.001 0.000 1.055 10 A HN 0.170 nan 8.150 nan 0.000 0.492 11 S N 2.411 118.115 115.700 0.007 0.000 2.558 11 S HA 0.224 4.690 4.470 -0.007 0.000 0.293 11 S C -1.960 172.645 174.600 0.009 0.000 1.292 11 S CA -0.272 57.933 58.200 0.008 0.000 1.063 11 S CB -0.245 62.960 63.200 0.008 0.000 0.831 11 S HN 0.638 nan 8.310 nan 0.000 0.499 12 P HA 0.253 nan 4.420 nan 0.000 0.276 12 P C 0.312 177.616 177.300 0.007 0.000 1.261 12 P CA -0.504 62.602 63.100 0.009 0.000 0.800 12 P CB 0.652 32.358 31.700 0.011 0.000 1.066 13 A N 1.270 124.093 122.820 0.004 0.000 2.076 13 A HA -0.156 4.160 4.320 -0.007 0.000 0.220 13 A C 2.042 179.628 177.584 0.004 0.000 1.160 13 A CA 2.067 54.106 52.037 0.003 0.000 0.653 13 A CB -1.622 17.377 19.000 -0.001 0.000 0.801 13 A HN 0.653 nan 8.150 nan 0.000 0.455 14 S N -1.328 114.375 115.700 0.006 0.000 2.522 14 S HA 0.058 4.523 4.470 -0.007 0.000 0.227 14 S C 1.426 176.030 174.600 0.007 0.000 0.986 14 S CA 0.990 59.194 58.200 0.006 0.000 0.929 14 S CB -0.081 63.124 63.200 0.008 0.000 0.769 14 S HN 0.218 nan 8.310 nan 0.000 0.529 15 V N 0.952 120.870 119.914 0.007 0.000 2.627 15 V HA 0.248 4.364 4.120 -0.007 0.000 0.239 15 V C 1.178 177.276 176.094 0.008 0.000 1.077 15 V CA 0.775 63.079 62.300 0.008 0.000 1.103 15 V CB 0.132 31.960 31.823 0.009 0.000 0.802 15 V HN 0.901 nan 8.190 nan 0.000 0.482 16 C N 0.594 119.899 119.300 0.007 0.000 3.288 16 C HA 0.854 5.310 4.460 -0.007 0.000 0.318 16 C C -0.839 174.155 174.990 0.008 0.000 1.356 16 C CA -1.182 57.841 59.018 0.008 0.000 1.359 16 C CB 1.751 29.497 27.740 0.009 0.000 1.688 16 C HN 0.678 nan 8.230 nan 0.000 0.467 17 R N 0.403 120.909 120.500 0.009 0.000 2.564 17 R HA 0.650 4.986 4.340 -0.007 0.000 0.284 17 R C -1.097 175.211 176.300 0.014 0.000 1.031 17 R CA -0.202 55.904 56.100 0.009 0.000 0.904 17 R CB 1.160 31.464 30.300 0.008 0.000 1.199 17 R HN 0.717 nan 8.270 nan 0.000 0.443 18 T N 3.550 118.112 114.554 0.014 0.000 2.870 18 T HA 0.116 4.462 4.350 -0.007 0.000 0.300 18 T C 0.653 175.373 174.700 0.034 0.000 0.989 18 T CA -0.456 61.657 62.100 0.022 0.000 1.139 18 T CB 0.880 69.754 68.868 0.009 0.000 0.920 18 T HN 0.453 nan 8.240 nan 0.000 0.537 19 K N 1.484 121.918 120.400 0.057 0.000 2.335 19 K HA 0.156 4.472 4.320 -0.007 0.000 0.195 19 K C 0.445 177.131 176.600 0.143 0.000 1.058 19 K CA 0.549 56.881 56.287 0.075 0.000 0.988 19 K CB 0.245 32.783 32.500 0.064 0.000 0.880 19 K HN 0.759 nan 8.250 nan 0.000 0.513 20 H N -1.008 118.086 119.070 0.039 0.000 3.085 20 H HA 0.448 5.000 4.556 -0.007 0.000 0.356 20 H C -2.020 173.358 175.328 0.084 0.000 1.178 20 H CA -0.952 55.138 56.048 0.069 0.000 1.214 20 H CB 1.365 31.165 29.762 0.063 0.000 1.881 20 H HN -0.080 nan 8.280 nan 0.000 0.538 21 L N 4.539 125.566 121.223 -0.326 0.000 2.349 21 L HA 0.385 4.721 4.340 -0.007 0.000 0.278 21 L C -1.493 175.321 176.870 -0.093 0.000 0.996 21 L CA -0.354 54.411 54.840 -0.124 0.000 0.825 21 L CB 1.196 43.175 42.059 -0.133 0.000 1.243 21 L HN 0.797 nan 8.230 nan 0.000 0.412 22 H N 5.773 124.901 119.070 0.096 0.000 2.541 22 H HA 0.395 4.946 4.556 -0.007 0.000 0.316 22 H C -1.583 173.817 175.328 0.120 0.000 1.043 22 H CA -0.685 55.461 56.048 0.164 0.000 1.232 22 H CB 1.737 31.638 29.762 0.230 0.000 1.406 22 H HN 0.679 nan 8.280 nan 0.000 0.469 23 L N 6.460 127.470 121.223 -0.356 0.000 2.287 23 L HA 0.399 4.734 4.340 -0.007 0.000 0.287 23 L C -0.646 176.075 176.870 -0.249 0.000 1.022 23 L CA -0.380 54.350 54.840 -0.184 0.000 0.814 23 L CB 0.838 42.839 42.059 -0.097 0.000 1.217 23 L HN 0.595 nan 8.230 nan 0.000 0.420 24 R N 5.198 125.654 120.500 -0.073 0.000 2.388 24 R HA 0.658 4.994 4.340 -0.007 0.000 0.314 24 R C -1.079 175.219 176.300 -0.004 0.000 0.959 24 R CA -0.530 55.564 56.100 -0.011 0.000 0.851 24 R CB 1.123 31.465 30.300 0.069 0.000 1.168 24 R HN 0.896 nan 8.270 nan 0.000 0.472 25 C N -0.704 118.597 119.300 0.002 0.000 3.291 25 C HA 0.815 5.271 4.460 -0.007 0.000 0.316 25 C C -0.425 174.561 174.990 -0.007 0.000 1.391 25 C CA -1.007 57.989 59.018 -0.037 0.000 1.394 25 C CB 1.917 29.641 27.740 -0.026 0.000 1.744 25 C HN 0.681 nan 8.230 nan 0.000 0.461 26 S N 0.115 115.796 115.700 -0.032 0.000 2.538 26 S HA 0.735 5.201 4.470 -0.007 0.000 0.288 26 S C -1.176 173.421 174.600 -0.005 0.000 1.108 26 S CA -0.353 57.847 58.200 -0.000 0.000 0.971 26 S CB 1.397 64.592 63.200 -0.009 0.000 1.041 26 S HN 1.130 nan 8.310 nan 0.000 0.483 27 V N 4.554 124.476 119.914 0.013 0.000 2.348 27 V HA 0.371 4.486 4.120 -0.007 0.000 0.270 27 V C -0.284 175.790 176.094 -0.032 0.000 1.037 27 V CA -0.631 61.653 62.300 -0.026 0.000 0.872 27 V CB 1.138 32.883 31.823 -0.129 0.000 1.002 27 V HN 0.871 nan 8.190 nan 0.000 0.464 28 D N 3.987 124.362 120.400 -0.040 0.000 2.467 28 D HA 0.296 4.932 4.640 -0.007 0.000 0.220 28 D C 0.585 176.789 176.300 -0.159 0.000 1.103 28 D CA -0.426 53.541 54.000 -0.056 0.000 0.886 28 D CB 0.793 41.547 40.800 -0.075 0.000 1.025 28 D HN 0.352 nan 8.370 nan 0.000 0.514 29 F N 1.123 121.116 119.950 0.073 0.000 2.365 29 F HA -0.086 4.437 4.527 -0.007 0.000 0.300 29 F C 2.431 178.173 175.800 -0.097 0.000 1.090 29 F CA 0.800 58.830 58.000 0.049 0.000 1.408 29 F CB -0.040 39.070 39.000 0.184 0.000 1.060 29 F HN 0.302 nan 8.300 nan 0.000 0.534 30 T N -0.705 113.897 114.554 0.079 0.000 2.857 30 T HA -0.090 4.256 4.350 -0.007 0.000 0.266 30 T C 1.861 176.503 174.700 -0.096 0.000 1.048 30 T CA 1.087 63.193 62.100 0.009 0.000 1.139 30 T CB -0.106 68.774 68.868 0.019 0.000 0.874 30 T HN 0.215 nan 8.240 nan 0.000 0.455 31 R N 0.023 120.419 120.500 -0.173 0.000 2.334 31 R HA 0.343 4.679 4.340 -0.007 0.000 0.212 31 R C 0.110 176.141 176.300 -0.447 0.000 0.897 31 R CA -0.216 55.742 56.100 -0.237 0.000 1.056 31 R CB 0.309 30.503 30.300 -0.177 0.000 1.046 31 R HN 0.112 nan 8.270 nan 0.000 0.513 32 R N 1.191 121.240 120.500 -0.753 0.000 3.264 32 R HA -0.144 4.192 4.340 -0.007 0.000 0.251 32 R C -0.850 174.702 176.300 -1.246 0.000 0.971 32 R CA 1.162 56.237 56.100 -1.708 0.000 0.658 32 R CB -2.020 27.400 30.300 -1.467 0.000 1.095 32 R HN 0.404 nan 8.270 nan 0.000 0.443 33 T N -2.760 111.389 114.554 -0.676 0.000 2.903 33 T HA 0.647 4.993 4.350 -0.007 0.000 0.299 33 T C -0.380 174.367 174.700 0.078 0.000 1.093 33 T CA -1.138 60.873 62.100 -0.148 0.000 1.002 33 T CB 2.267 71.056 68.868 -0.131 0.000 1.127 33 T HN 0.211 nan 8.240 nan 0.000 0.488 34 L N 1.753 123.070 121.223 0.157 0.000 2.296 34 L HA 0.742 5.078 4.340 -0.007 0.000 0.286 34 L C -0.923 175.899 176.870 -0.080 0.000 1.023 34 L CA -0.196 54.693 54.840 0.082 0.000 0.812 34 L CB 1.546 43.688 42.059 0.140 0.000 1.223 34 L HN 0.927 nan 8.230 nan 0.000 0.421 35 T N 4.064 118.505 114.554 -0.189 0.000 2.848 35 T HA 0.861 5.207 4.350 -0.007 0.000 0.285 35 T C -0.008 174.423 174.700 -0.448 0.000 0.995 35 T CA -0.080 61.808 62.100 -0.352 0.000 0.970 35 T CB 1.705 70.453 68.868 -0.200 0.000 0.976 35 T HN 0.996 nan 8.240 nan 0.000 0.441 36 G N 1.755 110.099 108.800 -0.759 0.000 2.452 36 G HA2 0.523 4.479 3.960 -0.007 0.000 0.224 36 G HA3 0.523 4.479 3.960 -0.007 0.000 0.224 36 G C -1.094 173.546 174.900 -0.434 0.000 1.208 36 G CA -0.158 44.659 45.100 -0.472 0.000 0.946 36 G HN 0.945 nan 8.290 nan 0.000 0.481 37 T N -2.062 112.445 114.554 -0.079 0.000 2.886 37 T HA 0.801 5.147 4.350 -0.007 0.000 0.292 37 T C -0.430 174.444 174.700 0.290 0.000 1.012 37 T CA 0.238 62.425 62.100 0.145 0.000 0.982 37 T CB 1.872 70.795 68.868 0.091 0.000 1.018 37 T HN 1.971 nan 8.240 nan 0.000 0.451 38 A N 2.074 125.091 122.820 0.328 0.000 2.267 38 A HA 0.813 5.129 4.320 -0.007 0.000 0.315 38 A C 0.262 177.911 177.584 0.108 0.000 1.297 38 A CA -0.888 51.244 52.037 0.157 0.000 0.865 38 A CB 0.212 19.205 19.000 -0.011 0.000 1.165 38 A HN 1.426 nan 8.150 nan 0.000 0.513 39 A N 3.812 126.711 122.820 0.132 0.000 2.280 39 A HA 0.617 4.933 4.320 -0.007 0.000 0.320 39 A C -0.364 177.293 177.584 0.122 0.000 1.366 39 A CA -0.305 51.812 52.037 0.134 0.000 0.938 39 A CB -0.185 18.927 19.000 0.186 0.000 1.157 39 A HN 0.802 nan 8.150 nan 0.000 0.536 40 L N 2.743 124.009 121.223 0.073 0.000 2.264 40 L HA 0.317 4.653 4.340 -0.007 0.000 0.289 40 L C 0.190 177.105 176.870 0.075 0.000 1.044 40 L CA -0.320 54.557 54.840 0.061 0.000 0.807 40 L CB 1.386 43.455 42.059 0.018 0.000 1.192 40 L HN 0.565 nan 8.230 nan 0.000 0.425 41 T N 3.271 117.890 114.554 0.108 0.000 2.737 41 T HA 0.347 4.693 4.350 -0.007 0.000 0.296 41 T C 0.075 174.812 174.700 0.061 0.000 0.922 41 T CA -0.253 61.898 62.100 0.086 0.000 1.079 41 T CB 0.919 69.852 68.868 0.108 0.000 0.892 41 T HN 0.201 nan 8.240 nan 0.000 0.514 42 V N 4.406 124.344 119.914 0.039 0.000 2.495 42 V HA 0.419 4.534 4.120 -0.007 0.000 0.298 42 V C -0.002 176.104 176.094 0.021 0.000 1.031 42 V CA -0.921 61.396 62.300 0.027 0.000 0.871 42 V CB 1.867 33.703 31.823 0.020 0.000 0.988 42 V HN 0.778 nan 8.190 nan 0.000 0.432 43 Q N 2.585 122.395 119.800 0.017 0.000 2.325 43 Q HA 0.416 4.751 4.340 -0.007 0.000 0.262 43 Q C -0.114 175.891 176.000 0.009 0.000 0.968 43 Q CA -0.206 55.604 55.803 0.011 0.000 0.877 43 Q CB 1.552 30.296 28.738 0.009 0.000 1.253 43 Q HN 0.799 nan 8.270 nan 0.000 0.448 44 S N 2.769 118.474 115.700 0.008 0.000 2.549 44 S HA 0.032 4.498 4.470 -0.007 0.000 0.283 44 S C 0.437 175.040 174.600 0.005 0.000 1.320 44 S CA 0.006 58.210 58.200 0.007 0.000 1.058 44 S CB 0.607 63.811 63.200 0.007 0.000 0.882 44 S HN 0.712 nan 8.310 nan 0.000 0.498 45 Q N 2.375 122.178 119.800 0.006 0.000 2.219 45 Q HA 0.338 4.674 4.340 -0.007 0.000 0.209 45 Q C -0.350 175.653 176.000 0.005 0.000 0.854 45 Q CA 0.276 56.082 55.803 0.004 0.000 0.960 45 Q CB 0.552 29.293 28.738 0.005 0.000 1.116 45 Q HN 0.708 nan 8.270 nan 0.000 0.500 46 E N 0.540 120.743 120.200 0.005 0.000 2.288 46 E HA 0.210 4.556 4.350 -0.007 0.000 0.268 46 E C -1.392 175.211 176.600 0.005 0.000 0.885 46 E CA -0.649 55.755 56.400 0.005 0.000 0.767 46 E CB 1.734 31.438 29.700 0.006 0.000 1.220 46 E HN -0.063 nan 8.360 nan 0.000 0.427 47 D N 1.095 121.497 120.400 0.004 0.000 2.414 47 D HA -0.013 4.623 4.640 -0.007 0.000 0.242 47 D C 0.023 176.326 176.300 0.005 0.000 1.129 47 D CA 0.682 54.684 54.000 0.004 0.000 0.885 47 D CB 0.353 41.155 40.800 0.003 0.000 1.198 47 D HN 0.474 nan 8.370 nan 0.000 0.437 48 N N 1.757 120.460 118.700 0.005 0.000 2.756 48 N HA -0.214 4.522 4.740 -0.007 0.000 0.248 48 N C -1.395 174.119 175.510 0.007 0.000 1.062 48 N CA 0.180 53.234 53.050 0.006 0.000 0.696 48 N CB -1.247 37.243 38.487 0.005 0.000 0.946 48 N HN 0.403 nan 8.380 nan 0.000 0.548 49 L N 0.622 121.850 121.223 0.008 0.000 2.313 49 L HA 0.377 4.713 4.340 -0.007 0.000 0.282 49 L C 1.211 178.087 176.870 0.011 0.000 1.092 49 L CA 0.359 55.205 54.840 0.009 0.000 0.831 49 L CB 0.625 42.690 42.059 0.009 0.000 1.159 49 L HN 0.260 nan 8.230 nan 0.000 0.442 50 R N 2.271 122.778 120.500 0.012 0.000 2.476 50 R HA 0.290 4.625 4.340 -0.007 0.000 0.276 50 R C -0.421 175.890 176.300 0.018 0.000 0.941 50 R CA 0.447 56.555 56.100 0.014 0.000 1.088 50 R CB 0.440 30.747 30.300 0.012 0.000 1.216 50 R HN 0.798 nan 8.270 nan 0.000 0.533 51 S N 0.372 116.083 115.700 0.018 0.000 2.587 51 S HA 0.616 5.081 4.470 -0.007 0.000 0.269 51 S C -1.301 173.311 174.600 0.020 0.000 1.154 51 S CA -1.045 57.168 58.200 0.022 0.000 0.824 51 S CB 1.920 65.134 63.200 0.023 0.000 1.118 51 S HN 0.069 nan 8.310 nan 0.000 0.462 52 L N -0.950 120.287 121.223 0.023 0.000 2.568 52 L HA 0.936 5.272 4.340 -0.007 0.000 0.257 52 L C -1.787 175.095 176.870 0.020 0.000 1.024 52 L CA -0.945 53.906 54.840 0.018 0.000 0.854 52 L CB 0.872 42.939 42.059 0.014 0.000 1.460 52 L HN 0.654 nan 8.230 nan 0.000 0.409 53 V N 2.162 122.084 119.914 0.014 0.000 2.555 53 V HA 0.593 4.708 4.120 -0.007 0.000 0.302 53 V C 0.170 176.266 176.094 0.003 0.000 1.038 53 V CA -0.446 61.861 62.300 0.013 0.000 0.887 53 V CB 1.931 33.761 31.823 0.012 0.000 0.991 53 V HN 0.644 nan 8.190 nan 0.000 0.434 54 L N 2.549 123.769 121.223 -0.004 0.000 2.333 54 L HA 0.610 4.946 4.340 -0.007 0.000 0.269 54 L C -0.296 176.561 176.870 -0.023 0.000 1.010 54 L CA -0.820 54.008 54.840 -0.020 0.000 0.818 54 L CB 1.928 43.964 42.059 -0.040 0.000 1.306 54 L HN 0.543 nan 8.230 nan 0.000 0.430 55 D N 1.083 121.465 120.400 -0.029 0.000 2.345 55 D HA 0.381 5.017 4.640 -0.007 0.000 0.247 55 D C -0.131 176.139 176.300 -0.049 0.000 1.108 55 D CA 0.335 54.316 54.000 -0.031 0.000 0.894 55 D CB 1.848 42.635 40.800 -0.022 0.000 1.203 55 D HN 0.634 nan 8.370 nan 0.000 0.430 56 T N -1.409 113.120 114.554 -0.041 0.000 2.843 56 T HA 0.595 4.941 4.350 -0.007 0.000 0.302 56 T C -0.835 173.850 174.700 -0.025 0.000 1.232 56 T CA -1.063 61.009 62.100 -0.046 0.000 1.009 56 T CB 2.623 71.469 68.868 -0.038 0.000 1.254 56 T HN 0.318 nan 8.240 nan 0.000 0.504 57 K N 0.837 121.229 120.400 -0.014 0.000 2.690 57 K HA 0.328 4.644 4.320 -0.007 0.000 0.264 57 K C -1.144 175.469 176.600 0.022 0.000 1.040 57 K CA -0.418 55.873 56.287 0.007 0.000 0.946 57 K CB 0.641 33.152 32.500 0.019 0.000 1.268 57 K HN 0.787 nan 8.250 nan 0.000 0.473 58 D N 2.369 122.783 120.400 0.025 0.000 2.870 58 D HA -0.200 4.436 4.640 -0.007 0.000 0.228 58 D C -0.424 175.903 176.300 0.044 0.000 1.147 58 D CA 1.054 55.073 54.000 0.033 0.000 0.757 58 D CB -0.687 40.134 40.800 0.035 0.000 1.091 58 D HN 0.448 nan 8.370 nan 0.000 0.429 59 L N 0.242 121.492 121.223 0.044 0.000 2.325 59 L HA 0.340 4.676 4.340 -0.007 0.000 0.279 59 L C 0.924 177.841 176.870 0.078 0.000 1.054 59 L CA -0.255 54.629 54.840 0.073 0.000 0.804 59 L CB 1.633 43.716 42.059 0.039 0.000 1.200 59 L HN -0.210 nan 8.230 nan 0.000 0.436 60 T N 3.932 118.546 114.554 0.101 0.000 2.749 60 T HA 0.467 4.813 4.350 -0.007 0.000 0.287 60 T C -0.030 174.730 174.700 0.101 0.000 0.970 60 T CA -0.351 61.799 62.100 0.084 0.000 0.980 60 T CB 0.788 69.689 68.868 0.056 0.000 0.924 60 T HN 0.171 nan 8.240 nan 0.000 0.456 61 I N 3.332 123.957 120.570 0.091 0.000 2.321 61 I HA 0.284 4.450 4.170 -0.007 0.000 0.291 61 I C 1.307 177.471 176.117 0.079 0.000 0.998 61 I CA -0.326 61.002 61.300 0.047 0.000 1.227 61 I CB 1.458 39.414 38.000 -0.073 0.000 1.368 61 I HN 0.797 nan 8.210 nan 0.000 0.466 62 E N 6.291 126.518 120.200 0.045 0.000 2.075 62 E HA -0.000 4.346 4.350 -0.007 0.000 0.190 62 E C 0.051 176.706 176.600 0.092 0.000 0.969 62 E CA 0.852 57.290 56.400 0.064 0.000 0.815 62 E CB 0.737 30.452 29.700 0.025 0.000 0.776 62 E HN 0.720 nan 8.360 nan 0.000 0.457 63 K N -1.525 118.882 120.400 0.012 0.000 2.642 63 K HA 0.402 4.718 4.320 -0.007 0.000 0.290 63 K C -1.546 174.996 176.600 -0.097 0.000 1.006 63 K CA -0.834 55.474 56.287 0.035 0.000 0.869 63 K CB 1.853 34.395 32.500 0.070 0.000 1.499 63 K HN -0.143 nan 8.250 nan 0.000 0.403 64 V N 1.559 121.440 119.914 -0.055 0.000 2.483 64 V HA 0.415 4.531 4.120 -0.007 0.000 0.297 64 V C -0.981 175.130 176.094 0.028 0.000 1.027 64 V CA -0.792 61.471 62.300 -0.062 0.000 0.855 64 V CB 1.682 33.440 31.823 -0.109 0.000 0.995 64 V HN 0.579 nan 8.190 nan 0.000 0.424 65 V N 6.601 126.529 119.914 0.023 0.000 2.448 65 V HA 0.593 4.708 4.120 -0.007 0.000 0.295 65 V C -0.323 175.790 176.094 0.032 0.000 1.025 65 V CA -0.368 61.952 62.300 0.035 0.000 0.859 65 V CB 1.808 33.651 31.823 0.033 0.000 0.988 65 V HN 0.705 nan 8.190 nan 0.000 0.431 66 I N 4.205 124.795 120.570 0.033 0.000 2.582 66 I HA 0.498 4.664 4.170 -0.007 0.000 0.292 66 I C 0.068 176.199 176.117 0.025 0.000 1.066 66 I CA -0.784 60.533 61.300 0.029 0.000 1.053 66 I CB 2.124 40.141 38.000 0.029 0.000 1.241 66 I HN 0.606 nan 8.210 nan 0.000 0.421 67 N N 4.180 122.893 118.700 0.021 0.000 2.725 67 N HA -0.199 4.537 4.740 -0.007 0.000 0.249 67 N C 0.893 176.413 175.510 0.016 0.000 1.103 67 N CA 1.401 54.460 53.050 0.016 0.000 0.707 67 N CB -1.085 37.411 38.487 0.015 0.000 1.043 67 N HN 1.210 nan 8.380 nan 0.000 0.553 68 G N -1.835 106.976 108.800 0.019 0.000 2.162 68 G HA2 -0.329 3.627 3.960 -0.007 0.000 0.260 68 G HA3 -0.329 3.627 3.960 -0.007 0.000 0.260 68 G C -0.193 174.720 174.900 0.021 0.000 0.976 68 G CA 0.762 45.873 45.100 0.018 0.000 0.655 68 G HN 0.474 nan 8.290 nan 0.000 0.533 69 Q N -0.027 119.788 119.800 0.025 0.000 2.413 69 Q HA 0.447 4.782 4.340 -0.007 0.000 0.276 69 Q C -0.089 175.934 176.000 0.038 0.000 1.099 69 Q CA -0.657 55.163 55.803 0.028 0.000 0.814 69 Q CB 1.477 30.230 28.738 0.025 0.000 1.379 69 Q HN 0.608 nan 8.270 nan 0.000 0.436 70 E N 0.881 121.108 120.200 0.045 0.000 2.354 70 E HA 0.328 4.674 4.350 -0.007 0.000 0.269 70 E C -0.063 176.580 176.600 0.072 0.000 1.036 70 E CA -0.344 56.095 56.400 0.065 0.000 0.876 70 E CB 1.138 30.882 29.700 0.073 0.000 1.009 70 E HN 0.371 nan 8.360 nan 0.000 0.416 71 V N -0.394 119.581 119.914 0.102 0.000 3.046 71 V HA 0.506 4.622 4.120 -0.007 0.000 0.316 71 V C -0.467 175.719 176.094 0.154 0.000 1.104 71 V CA -1.301 61.059 62.300 0.100 0.000 1.006 71 V CB 1.692 33.566 31.823 0.086 0.000 1.058 71 V HN 0.445 nan 8.190 nan 0.000 0.440 72 K N 1.952 122.412 120.400 0.099 0.000 2.270 72 K HA 0.563 4.879 4.320 -0.007 0.000 0.276 72 K C -0.842 175.845 176.600 0.146 0.000 1.023 72 K CA 0.190 56.510 56.287 0.056 0.000 0.955 72 K CB 0.646 33.145 32.500 -0.001 0.000 0.975 72 K HN 0.859 nan 8.250 nan 0.000 0.471 73 Y N -1.177 119.129 120.300 0.011 0.000 2.625 73 Y HA 0.790 5.335 4.550 -0.008 0.000 0.338 73 Y C -1.407 174.498 175.900 0.008 0.000 1.123 73 Y CA -1.593 56.513 58.100 0.010 0.000 1.046 73 Y CB 1.396 39.864 38.460 0.013 0.000 1.299 73 Y HN 0.474 nan 8.280 nan 0.000 0.464 74 A N 2.237 125.109 122.820 0.087 0.000 2.488 74 A HA 0.665 4.981 4.320 -0.007 0.000 0.298 74 A C -2.055 175.591 177.584 0.104 0.000 1.044 74 A CA -0.798 51.239 52.037 -0.000 0.000 0.693 74 A CB 1.395 20.375 19.000 -0.035 0.000 1.272 74 A HN 0.835 nan 8.150 nan 0.000 0.402 75 L N 2.550 123.829 121.223 0.092 0.000 2.289 75 L HA 0.549 4.884 4.340 -0.007 0.000 0.285 75 L C 1.123 178.016 176.870 0.038 0.000 1.049 75 L CA -0.419 54.471 54.840 0.084 0.000 0.804 75 L CB 1.575 43.692 42.059 0.097 0.000 1.195 75 L HN 0.952 nan 8.230 nan 0.000 0.428 76 G N 2.035 110.851 108.800 0.027 0.000 2.588 76 G HA2 0.177 4.132 3.960 -0.007 0.000 0.281 76 G HA3 0.177 4.132 3.960 -0.007 0.000 0.281 76 G C -0.438 174.465 174.900 0.005 0.000 1.236 76 G CA -0.454 44.653 45.100 0.010 0.000 0.969 76 G HN 0.665 nan 8.290 nan 0.000 0.504 77 E N -0.579 119.620 120.200 -0.002 0.000 2.413 77 E HA 0.108 4.453 4.350 -0.007 0.000 0.263 77 E C 0.751 177.343 176.600 -0.014 0.000 1.015 77 E CA -0.327 56.070 56.400 -0.005 0.000 0.916 77 E CB 0.530 30.226 29.700 -0.007 0.000 0.947 77 E HN 0.380 nan 8.360 nan 0.000 0.440 78 R N 2.816 123.308 120.500 -0.013 0.000 2.570 78 R HA -0.056 4.280 4.340 -0.007 0.000 0.277 78 R C -0.290 175.983 176.300 -0.044 0.000 1.039 78 R CA 0.590 56.675 56.100 -0.025 0.000 1.065 78 R CB 0.421 30.713 30.300 -0.013 0.000 0.964 78 R HN 0.597 nan 8.270 nan 0.000 0.428 79 Q N 3.107 122.859 119.800 -0.079 0.000 2.842 79 Q HA 0.093 4.429 4.340 -0.007 0.000 0.323 79 Q C 0.109 175.990 176.000 -0.198 0.000 1.111 79 Q CA -0.206 55.523 55.803 -0.123 0.000 1.047 79 Q CB 1.172 29.825 28.738 -0.142 0.000 1.280 79 Q HN 0.960 nan 8.270 nan 0.000 0.475 80 S N 0.770 116.407 115.700 -0.104 0.000 4.050 80 S HA -0.367 4.099 4.470 -0.007 0.000 0.602 80 S C 1.066 175.620 174.600 -0.076 0.000 2.030 80 S CA 2.168 60.337 58.200 -0.051 0.000 4.208 80 S CB -1.049 62.161 63.200 0.017 0.000 0.290 80 S HN 0.820 nan 8.310 nan 0.000 0.615 81 Y N 1.005 121.308 120.300 0.004 0.000 2.483 81 Y HA 0.277 4.821 4.550 -0.011 0.000 0.291 81 Y C 2.011 177.895 175.900 -0.027 0.000 1.143 81 Y CA 1.310 59.406 58.100 -0.007 0.000 1.289 81 Y CB -0.557 37.893 38.460 -0.017 0.000 0.983 81 Y HN 0.387 nan 8.280 nan 0.000 0.556 82 K N 0.865 120.933 120.400 -0.552 0.000 2.432 82 K HA 0.247 4.563 4.320 -0.007 0.000 0.196 82 K C 1.332 177.845 176.600 -0.145 0.000 1.038 82 K CA 0.503 56.599 56.287 -0.319 0.000 0.986 82 K CB -0.173 32.099 32.500 -0.381 0.000 0.782 82 K HN 0.609 nan 8.250 nan 0.000 0.485 83 G N 0.742 109.472 108.800 -0.116 0.000 2.542 83 G HA2 -0.233 3.723 3.960 -0.007 0.000 0.235 83 G HA3 -0.233 3.723 3.960 -0.007 0.000 0.235 83 G C -0.691 174.176 174.900 -0.054 0.000 1.286 83 G CA -0.448 44.619 45.100 -0.055 0.000 0.904 83 G HN 0.169 nan 8.290 nan 0.000 0.577 84 S N 2.967 118.650 115.700 -0.030 0.000 2.519 84 S HA 0.721 5.187 4.470 -0.007 0.000 0.309 84 S C -2.526 172.067 174.600 -0.012 0.000 1.100 84 S CA -0.617 57.572 58.200 -0.018 0.000 1.059 84 S CB 2.647 65.847 63.200 0.001 0.000 1.008 84 S HN 0.736 nan 8.310 nan 0.000 0.478 85 P HA 0.222 nan 4.420 nan 0.000 0.275 85 P C -1.026 176.286 177.300 0.020 0.000 1.227 85 P CA -0.450 62.649 63.100 -0.001 0.000 0.781 85 P CB 0.571 32.269 31.700 -0.003 0.000 0.906 86 M N 2.389 122.003 119.600 0.024 0.000 2.078 86 M HA 0.256 4.732 4.480 -0.007 0.000 0.320 86 M C -0.327 176.007 176.300 0.057 0.000 0.969 86 M CA -0.473 54.859 55.300 0.054 0.000 0.929 86 M CB 1.046 33.663 32.600 0.029 0.000 1.504 86 M HN 0.323 nan 8.290 nan 0.000 0.419 87 E N 5.478 125.726 120.200 0.081 0.000 2.174 87 E HA 0.472 4.818 4.350 -0.007 0.000 0.282 87 E C -1.536 175.129 176.600 0.108 0.000 0.992 87 E CA -0.460 55.981 56.400 0.069 0.000 0.803 87 E CB 1.237 30.965 29.700 0.048 0.000 1.090 87 E HN 0.727 nan 8.360 nan 0.000 0.396 88 I N 2.767 123.388 120.570 0.085 0.000 2.433 88 I HA 0.171 4.337 4.170 -0.007 0.000 0.292 88 I C -0.249 175.911 176.117 0.072 0.000 1.001 88 I CA -0.636 60.727 61.300 0.105 0.000 1.119 88 I CB 2.096 40.138 38.000 0.070 0.000 1.289 88 I HN 0.329 nan 8.210 nan 0.000 0.438 89 S N 6.893 122.639 115.700 0.077 0.000 2.411 89 S HA 0.466 4.931 4.470 -0.007 0.000 0.294 89 S C -0.038 174.590 174.600 0.046 0.000 1.115 89 S CA -0.623 57.606 58.200 0.050 0.000 1.071 89 S CB 0.208 63.432 63.200 0.041 0.000 0.967 89 S HN 0.318 nan 8.310 nan 0.000 0.488 90 L N 5.699 126.942 121.223 0.035 0.000 2.426 90 L HA 0.231 4.567 4.340 -0.007 0.000 0.271 90 L C -0.864 176.022 176.870 0.026 0.000 1.169 90 L CA -1.456 53.402 54.840 0.030 0.000 0.836 90 L CB 0.242 42.315 42.059 0.023 0.000 1.112 90 L HN 0.431 nan 8.230 nan 0.000 0.465 91 P HA 0.043 nan 4.420 nan 0.000 0.222 91 P C 0.132 177.442 177.300 0.016 0.000 1.153 91 P CA 1.122 64.235 63.100 0.022 0.000 0.798 91 P CB 0.563 32.277 31.700 0.022 0.000 0.796 92 I N -0.606 119.973 120.570 0.015 0.000 2.569 92 I HA 0.426 4.592 4.170 -0.007 0.000 0.290 92 I C -0.076 176.048 176.117 0.011 0.000 1.088 92 I CA -1.571 59.736 61.300 0.012 0.000 1.047 92 I CB 2.189 40.195 38.000 0.010 0.000 1.237 92 I HN -0.208 nan 8.210 nan 0.000 0.421 93 A N 7.134 129.960 122.820 0.010 0.000 2.531 93 A HA 0.470 4.786 4.320 -0.007 0.000 0.236 93 A C -0.350 177.239 177.584 0.008 0.000 1.062 93 A CA 0.262 52.305 52.037 0.009 0.000 0.760 93 A CB 0.115 19.119 19.000 0.007 0.000 0.995 93 A HN 0.673 nan 8.150 nan 0.000 0.501 94 L N 2.478 123.705 121.223 0.008 0.000 2.325 94 L HA 0.418 4.754 4.340 -0.007 0.000 0.278 94 L C 0.769 177.642 176.870 0.005 0.000 1.023 94 L CA -0.576 54.268 54.840 0.007 0.000 0.811 94 L CB 1.879 43.943 42.059 0.008 0.000 1.249 94 L HN 0.903 nan 8.230 nan 0.000 0.431 95 S N 1.500 117.203 115.700 0.004 0.000 2.669 95 S HA 0.282 4.748 4.470 -0.007 0.000 0.270 95 S C -0.222 174.380 174.600 0.003 0.000 1.225 95 S CA -0.908 57.294 58.200 0.003 0.000 0.991 95 S CB 1.403 64.604 63.200 0.001 0.000 0.987 95 S HN 0.549 nan 8.310 nan 0.000 0.552 96 K N 0.706 121.107 120.400 0.002 0.000 2.451 96 K HA -0.007 4.309 4.320 -0.007 0.000 0.280 96 K C -0.122 176.478 176.600 0.000 0.000 1.020 96 K CA 0.369 56.657 56.287 0.002 0.000 1.008 96 K CB -0.141 32.360 32.500 0.001 0.000 0.917 96 K HN 0.718 nan 8.250 nan 0.000 0.478 97 N N 1.074 119.774 118.700 0.000 0.000 2.980 97 N HA -0.225 4.511 4.740 -0.007 0.000 0.219 97 N C -0.423 175.086 175.510 -0.001 0.000 0.883 97 N CA 0.949 53.998 53.050 -0.001 0.000 1.018 97 N CB -0.855 37.630 38.487 -0.004 0.000 1.041 97 N HN 0.784 nan 8.380 nan 0.000 0.592 98 Q N 1.332 121.133 119.800 0.000 0.000 2.332 98 Q HA 0.166 4.501 4.340 -0.007 0.000 0.263 98 Q C -0.613 175.389 176.000 0.003 0.000 0.979 98 Q CA 0.478 56.281 55.803 0.001 0.000 0.885 98 Q CB 0.549 29.288 28.738 0.002 0.000 1.218 98 Q HN 0.162 nan 8.270 nan 0.000 0.405 99 E N 4.214 124.416 120.200 0.002 0.000 2.183 99 E HA 0.457 4.803 4.350 -0.007 0.000 0.271 99 E C -0.591 176.013 176.600 0.008 0.000 0.919 99 E CA -0.560 55.843 56.400 0.006 0.000 0.781 99 E CB 1.464 31.167 29.700 0.004 0.000 1.140 99 E HN 0.588 nan 8.360 nan 0.000 0.402 100 I N -1.845 118.733 120.570 0.014 0.000 3.108 100 I HA 0.635 4.800 4.170 -0.007 0.000 0.312 100 I C -0.828 175.303 176.117 0.023 0.000 1.095 100 I CA -1.309 60.001 61.300 0.016 0.000 1.000 100 I CB 1.784 39.794 38.000 0.016 0.000 1.229 100 I HN 0.128 nan 8.210 nan 0.000 0.454 101 V N 4.055 123.984 119.914 0.025 0.000 2.398 101 V HA 0.463 4.579 4.120 -0.007 0.000 0.286 101 V C -0.059 176.056 176.094 0.035 0.000 1.026 101 V CA -0.333 61.989 62.300 0.037 0.000 0.868 101 V CB 1.341 33.186 31.823 0.038 0.000 0.982 101 V HN 0.475 nan 8.190 nan 0.000 0.443 102 I N 4.042 124.635 120.570 0.037 0.000 2.355 102 I HA 0.400 4.566 4.170 -0.007 0.000 0.288 102 I C 0.149 176.288 176.117 0.035 0.000 0.999 102 I CA -0.235 61.082 61.300 0.029 0.000 1.163 102 I CB 1.518 39.529 38.000 0.018 0.000 1.316 102 I HN 0.637 nan 8.210 nan 0.000 0.454 103 E N 7.596 127.818 120.200 0.038 0.000 2.081 103 E HA 0.452 4.798 4.350 -0.007 0.000 0.281 103 E C -1.031 175.590 176.600 0.036 0.000 0.986 103 E CA -0.574 55.857 56.400 0.052 0.000 0.796 103 E CB 0.939 30.673 29.700 0.058 0.000 1.085 103 E HN 0.505 nan 8.360 nan 0.000 0.398 104 I N 3.313 123.913 120.570 0.049 0.000 2.339 104 I HA 0.172 4.337 4.170 -0.007 0.000 0.290 104 I C -0.120 176.086 176.117 0.147 0.000 0.994 104 I CA -0.497 60.824 61.300 0.035 0.000 1.191 104 I CB 1.866 39.854 38.000 -0.019 0.000 1.343 104 I HN 0.329 nan 8.210 nan 0.000 0.458 105 S N 6.890 122.637 115.700 0.078 0.000 2.475 105 S HA 0.678 5.144 4.470 -0.007 0.000 0.281 105 S C -0.535 174.126 174.600 0.102 0.000 1.198 105 S CA -0.466 57.770 58.200 0.060 0.000 1.063 105 S CB 0.414 63.613 63.200 -0.001 0.000 0.972 105 S HN 0.473 nan 8.310 nan 0.000 0.486 106 F N 0.333 120.258 119.950 -0.043 0.000 2.685 106 F HA 0.808 5.331 4.527 -0.006 0.000 0.315 106 F C -0.888 174.897 175.800 -0.024 0.000 1.126 106 F CA -1.115 56.860 58.000 -0.042 0.000 0.950 106 F CB 1.350 40.319 39.000 -0.051 0.000 1.360 106 F HN 0.465 nan 8.300 nan 0.000 0.469 107 E N 0.875 121.123 120.200 0.080 0.000 2.331 107 E HA 0.446 4.792 4.350 -0.007 0.000 0.275 107 E C -1.304 175.404 176.600 0.179 0.000 0.895 107 E CA -0.884 55.512 56.400 -0.007 0.000 0.753 107 E CB 2.356 32.027 29.700 -0.048 0.000 1.216 107 E HN 0.938 nan 8.360 nan 0.000 0.434 108 T N 0.438 115.098 114.554 0.176 0.000 2.874 108 T HA 0.329 4.675 4.350 -0.007 0.000 0.281 108 T C 0.419 175.170 174.700 0.085 0.000 0.994 108 T CA -0.727 61.476 62.100 0.172 0.000 1.015 108 T CB 1.570 70.561 68.868 0.205 0.000 1.028 108 T HN 0.256 nan 8.240 nan 0.000 0.523 109 S N 1.111 116.853 115.700 0.071 0.000 2.586 109 S HA 0.359 4.825 4.470 -0.007 0.000 0.274 109 S C -1.620 172.990 174.600 0.017 0.000 1.281 109 S CA -1.681 56.533 58.200 0.024 0.000 1.035 109 S CB 0.483 63.697 63.200 0.024 0.000 0.962 109 S HN 0.562 nan 8.310 nan 0.000 0.512 110 P HA -0.002 nan 4.420 nan 0.000 0.219 110 P C 0.495 177.790 177.300 -0.008 0.000 1.146 110 P CA 1.018 64.036 63.100 -0.138 0.000 0.808 110 P CB 0.147 31.729 31.700 -0.196 0.000 0.779 111 K N -0.606 119.793 120.400 -0.001 0.000 2.505 111 K HA 0.097 4.413 4.320 -0.007 0.000 0.192 111 K C 0.362 176.974 176.600 0.020 0.000 1.025 111 K CA -0.031 56.261 56.287 0.008 0.000 1.086 111 K CB -0.746 31.753 32.500 -0.001 0.000 0.840 111 K HN -0.054 nan 8.250 nan 0.000 0.514 112 S N 0.619 116.352 115.700 0.055 0.000 2.673 112 S HA -0.079 4.387 4.470 -0.007 0.000 0.308 112 S C 1.252 175.835 174.600 -0.028 0.000 1.246 112 S CA 0.223 58.449 58.200 0.044 0.000 1.077 112 S CB 0.287 63.539 63.200 0.086 0.000 0.814 112 S HN 0.466 nan 8.310 nan 0.000 0.503 113 S N 4.290 119.974 115.700 -0.026 0.000 2.507 113 S HA 0.015 4.481 4.470 -0.007 0.000 0.235 113 S C 1.720 176.132 174.600 -0.313 0.000 0.988 113 S CA 0.451 58.569 58.200 -0.136 0.000 0.944 113 S CB -0.331 62.875 63.200 0.010 0.000 0.762 113 S HN 0.933 nan 8.310 nan 0.000 0.526 114 A N 0.852 123.585 122.820 -0.144 0.000 2.072 114 A HA 0.483 4.799 4.320 -0.007 0.000 0.216 114 A C 0.811 178.304 177.584 -0.152 0.000 1.156 114 A CA 0.210 52.180 52.037 -0.111 0.000 0.701 114 A CB -0.186 18.817 19.000 0.005 0.000 0.816 114 A HN 0.546 nan 8.150 nan 0.000 0.458 115 L N -0.616 120.464 121.223 -0.238 0.000 2.362 115 L HA 0.485 4.821 4.340 -0.007 0.000 0.271 115 L C -0.303 176.248 176.870 -0.531 0.000 1.002 115 L CA -0.518 54.095 54.840 -0.379 0.000 0.818 115 L CB 1.964 43.813 42.059 -0.351 0.000 1.298 115 L HN 0.246 nan 8.230 nan 0.000 0.420 116 Q N 1.452 120.787 119.800 -0.775 0.000 2.330 116 Q HA 0.363 4.698 4.340 -0.007 0.000 0.269 116 Q C -1.974 173.740 176.000 -0.477 0.000 1.022 116 Q CA -0.650 54.782 55.803 -0.620 0.000 0.796 116 Q CB 1.814 30.142 28.738 -0.685 0.000 1.271 116 Q HN 0.496 nan 8.270 nan 0.000 0.450 117 W N 4.579 125.809 121.300 -0.117 0.000 2.349 117 W HA 0.438 5.094 4.660 -0.008 0.000 0.309 117 W C -1.077 175.505 176.519 0.104 0.000 1.083 117 W CA -0.464 56.908 57.345 0.044 0.000 1.224 117 W CB 0.847 30.325 29.460 0.030 0.000 1.256 117 W HN 0.423 nan 8.180 nan 0.000 0.461 118 L N 3.427 124.883 121.223 0.388 0.000 2.329 118 L HA 0.505 4.841 4.340 -0.007 0.000 0.279 118 L C 0.967 177.998 176.870 0.267 0.000 1.014 118 L CA -0.631 54.380 54.840 0.285 0.000 0.814 118 L CB 1.291 43.504 42.059 0.256 0.000 1.257 118 L HN 0.448 nan 8.230 nan 0.000 0.424 119 T N -0.215 114.447 114.554 0.181 0.000 2.766 119 T HA 0.227 4.573 4.350 -0.007 0.000 0.295 119 T C -1.878 172.880 174.700 0.096 0.000 1.024 119 T CA -1.273 60.902 62.100 0.126 0.000 1.018 119 T CB 0.561 69.479 68.868 0.082 0.000 1.002 119 T HN 0.407 nan 8.240 nan 0.000 0.532 120 P HA -0.096 nan 4.420 nan 0.000 0.216 120 P C 1.518 178.837 177.300 0.033 0.000 1.150 120 P CA 0.938 64.058 63.100 0.034 0.000 0.843 120 P CB 0.031 31.725 31.700 -0.010 0.000 0.787 121 E N -0.393 119.825 120.200 0.029 0.000 2.268 121 E HA -0.157 4.189 4.350 -0.007 0.000 0.195 121 E C 1.673 178.294 176.600 0.036 0.000 0.995 121 E CA 0.978 57.394 56.400 0.026 0.000 0.836 121 E CB -0.559 29.153 29.700 0.020 0.000 0.763 121 E HN 0.524 nan 8.360 nan 0.000 0.491 122 Q N 0.474 120.305 119.800 0.052 0.000 2.403 122 Q HA 0.027 4.363 4.340 -0.007 0.000 0.203 122 Q C 0.787 176.804 176.000 0.028 0.000 0.932 122 Q CA 0.410 56.246 55.803 0.055 0.000 0.945 122 Q CB 0.299 29.087 28.738 0.084 0.000 1.045 122 Q HN 0.214 nan 8.270 nan 0.000 0.511 123 T N -4.241 110.329 114.554 0.026 0.000 2.910 123 T HA 0.324 4.669 4.350 -0.007 0.000 0.279 123 T C 1.084 175.788 174.700 0.007 0.000 0.989 123 T CA -0.632 61.467 62.100 -0.002 0.000 0.968 123 T CB 1.632 70.534 68.868 0.056 0.000 1.135 123 T HN -0.183 nan 8.240 nan 0.000 0.562 124 S N -0.035 115.669 115.700 0.007 0.000 2.377 124 S HA 0.132 4.597 4.470 -0.007 0.000 0.223 124 S C 2.224 176.843 174.600 0.031 0.000 1.030 124 S CA 0.929 59.140 58.200 0.018 0.000 0.970 124 S CB -0.870 62.342 63.200 0.019 0.000 0.830 124 S HN 0.933 nan 8.310 nan 0.000 0.473 125 G N 0.671 109.502 108.800 0.052 0.000 2.464 125 G HA2 -0.029 3.926 3.960 -0.007 0.000 0.217 125 G HA3 -0.029 3.926 3.960 -0.007 0.000 0.217 125 G C 0.452 175.362 174.900 0.017 0.000 1.138 125 G CA 0.475 45.605 45.100 0.050 0.000 0.793 125 G HN 0.286 nan 8.290 nan 0.000 0.539 126 K N -0.836 119.572 120.400 0.013 0.000 3.500 126 K HA -0.186 4.130 4.320 -0.007 0.000 0.313 126 K C 0.994 177.560 176.600 -0.057 0.000 1.338 126 K CA 1.651 57.931 56.287 -0.011 0.000 0.963 126 K CB -1.613 30.881 32.500 -0.010 0.000 1.267 126 K HN 0.617 nan 8.250 nan 0.000 0.448 127 E N -0.594 119.538 120.200 -0.113 0.000 2.364 127 E HA 0.090 4.435 4.350 -0.007 0.000 0.203 127 E C 0.311 176.650 176.600 -0.435 0.000 0.888 127 E CA 0.085 56.305 56.400 -0.299 0.000 0.989 127 E CB 0.383 29.821 29.700 -0.437 0.000 0.985 127 E HN 0.333 nan 8.360 nan 0.000 0.499 128 H N 0.352 119.416 119.070 -0.010 0.000 2.679 128 H HA 0.321 4.873 4.556 -0.007 0.000 0.367 128 H C -2.303 172.984 175.328 -0.069 0.000 1.162 128 H CA -2.221 53.791 56.048 -0.059 0.000 1.181 128 H CB 1.606 31.334 29.762 -0.055 0.000 1.693 128 H HN -0.021 nan 8.280 nan 0.000 0.538 129 P HA 0.173 nan 4.420 nan 0.000 0.289 129 P C -1.105 176.168 177.300 -0.045 0.000 1.299 129 P CA -0.203 62.827 63.100 -0.116 0.000 0.766 129 P CB 1.528 32.997 31.700 -0.386 0.000 1.226 130 Y N -0.887 119.447 120.300 0.057 0.000 2.521 130 Y HA 0.546 5.092 4.550 -0.007 0.000 0.332 130 Y C -1.769 174.343 175.900 0.353 0.000 1.121 130 Y CA -1.051 57.166 58.100 0.195 0.000 1.037 130 Y CB 1.538 40.090 38.460 0.154 0.000 1.330 130 Y HN 0.304 nan 8.280 nan 0.000 0.452 131 L N 7.259 128.647 121.223 0.276 0.000 2.408 131 L HA 0.819 5.155 4.340 -0.007 0.000 0.268 131 L C -1.994 174.879 176.870 0.005 0.000 0.986 131 L CA -0.782 54.021 54.840 -0.061 0.000 0.820 131 L CB 1.524 43.259 42.059 -0.540 0.000 1.303 131 L HN 0.487 nan 8.230 nan 0.000 0.411 132 F N 1.745 121.667 119.950 -0.046 0.000 2.613 132 F HA 0.912 5.434 4.527 -0.007 0.000 0.310 132 F C -0.632 175.200 175.800 0.054 0.000 1.085 132 F CA -0.509 57.519 58.000 0.047 0.000 0.945 132 F CB 1.343 40.477 39.000 0.224 0.000 1.298 132 F HN 0.613 nan 8.300 nan 0.000 0.455 133 S N 1.524 117.417 115.700 0.322 0.000 2.638 133 S HA 0.753 5.219 4.470 -0.007 0.000 0.298 133 S C -1.010 173.840 174.600 0.416 0.000 1.111 133 S CA -0.590 57.720 58.200 0.184 0.000 1.027 133 S CB 1.873 65.098 63.200 0.041 0.000 1.064 133 S HN 0.966 nan 8.310 nan 0.000 0.525 134 Q N 0.590 120.547 119.800 0.261 0.000 2.483 134 Q HA 0.446 4.782 4.340 -0.007 0.000 0.245 134 Q C -0.813 175.264 176.000 0.129 0.000 0.902 134 Q CA -0.498 55.451 55.803 0.243 0.000 0.767 134 Q CB 0.549 29.495 28.738 0.347 0.000 1.341 134 Q HN 0.764 nan 8.270 nan 0.000 0.453 135 C N 2.314 121.668 119.300 0.091 0.000 2.551 135 C HA 0.194 4.649 4.460 -0.007 0.000 0.277 135 C C 0.953 176.015 174.990 0.121 0.000 1.349 135 C CA 0.095 59.188 59.018 0.125 0.000 1.750 135 C CB -0.154 27.627 27.740 0.068 0.000 2.058 135 C HN 0.801 nan 8.230 nan 0.000 0.518 136 Q N 0.392 120.218 119.800 0.043 0.000 2.332 136 Q HA 0.351 4.686 4.340 -0.007 0.000 0.263 136 Q C 0.889 176.706 176.000 -0.305 0.000 0.979 136 Q CA 0.205 55.906 55.803 -0.171 0.000 0.885 136 Q CB 1.000 29.612 28.738 -0.210 0.000 1.218 136 Q HN 0.496 nan 8.270 nan 0.000 0.405 137 A N 4.787 127.214 122.820 -0.656 0.000 1.861 137 A HA 0.015 4.331 4.320 -0.007 0.000 0.212 137 A C 1.200 178.439 177.584 -0.575 0.000 1.199 137 A CA 1.078 52.399 52.037 -1.193 0.000 0.613 137 A CB -0.049 17.784 19.000 -1.945 0.000 0.846 137 A HN 0.821 nan 8.150 nan 0.000 0.446 138 I N -5.207 115.032 120.570 -0.553 0.000 2.979 138 I HA 0.432 4.598 4.170 -0.007 0.000 0.337 138 I C 0.135 176.028 176.117 -0.373 0.000 1.453 138 I CA -0.348 60.771 61.300 -0.302 0.000 0.891 138 I CB 0.257 38.134 38.000 -0.204 0.000 1.887 138 I HN 0.106 nan 8.210 nan 0.000 0.546 139 H N -0.332 118.715 119.070 -0.038 0.000 2.705 139 H HA 0.175 4.727 4.556 -0.007 0.000 0.269 139 H C 1.871 177.185 175.328 -0.022 0.000 0.998 139 H CA 0.151 56.185 56.048 -0.023 0.000 1.193 139 H CB 0.607 30.358 29.762 -0.019 0.000 1.485 139 H HN 0.678 nan 8.280 nan 0.000 0.521 140 C N 2.302 121.640 119.300 0.064 0.000 2.413 140 C HA -0.145 4.310 4.460 -0.007 0.000 0.277 140 C C 3.003 177.971 174.990 -0.038 0.000 1.265 140 C CA 1.188 60.209 59.018 0.004 0.000 1.752 140 C CB -0.694 27.040 27.740 -0.011 0.000 1.998 140 C HN 0.639 nan 8.230 nan 0.000 0.489 141 R N 1.049 121.533 120.500 -0.027 0.000 2.200 141 R HA -0.033 4.303 4.340 -0.007 0.000 0.234 141 R C 1.814 178.089 176.300 -0.042 0.000 1.127 141 R CA 1.724 57.793 56.100 -0.052 0.000 0.989 141 R CB -0.663 29.617 30.300 -0.034 0.000 0.869 141 R HN 0.492 nan 8.270 nan 0.000 0.459 142 A N 0.702 123.526 122.820 0.006 0.000 2.238 142 A HA 0.206 4.521 4.320 -0.007 0.000 0.208 142 A C 1.778 179.368 177.584 0.010 0.000 1.177 142 A CA 0.270 52.324 52.037 0.028 0.000 0.804 142 A CB -0.072 18.978 19.000 0.084 0.000 0.823 142 A HN 0.344 nan 8.150 nan 0.000 0.482 143 I N -1.313 119.234 120.570 -0.039 0.000 3.300 143 I HA 0.205 4.371 4.170 -0.007 0.000 0.279 143 I C -0.161 175.836 176.117 -0.199 0.000 1.172 143 I CA 0.348 61.621 61.300 -0.045 0.000 1.431 143 I CB 0.542 38.505 38.000 -0.061 0.000 1.240 143 I HN 0.352 nan 8.210 nan 0.000 0.453 144 L N -2.766 118.243 121.223 -0.356 0.000 2.582 144 L HA 0.641 4.977 4.340 -0.007 0.000 0.257 144 L C -3.182 173.409 176.870 -0.464 0.000 0.974 144 L CA -1.964 52.431 54.840 -0.741 0.000 0.851 144 L CB 0.731 42.383 42.059 -0.678 0.000 1.424 144 L HN -0.284 nan 8.230 nan 0.000 0.412 145 P HA 0.402 nan 4.420 nan 0.000 0.271 145 P C -0.854 176.329 177.300 -0.194 0.000 1.220 145 P CA -0.269 62.676 63.100 -0.258 0.000 0.768 145 P CB 0.615 32.181 31.700 -0.223 0.000 0.848 146 C N 0.711 119.936 119.300 -0.126 0.000 3.306 146 C HA 0.387 4.843 4.460 -0.007 0.000 0.335 146 C C -0.824 174.137 174.990 -0.049 0.000 1.382 146 C CA -0.956 58.008 59.018 -0.089 0.000 1.254 146 C CB 0.799 28.479 27.740 -0.099 0.000 1.555 146 C HN 0.448 nan 8.230 nan 0.000 0.463 147 Q N 1.136 120.919 119.800 -0.028 0.000 2.402 147 Q HA 0.216 4.551 4.340 -0.007 0.000 0.238 147 Q C -0.649 175.358 176.000 0.012 0.000 1.126 147 Q CA 0.328 56.127 55.803 -0.006 0.000 0.904 147 Q CB 0.345 29.082 28.738 -0.001 0.000 1.357 147 Q HN 0.617 nan 8.270 nan 0.000 0.491 148 D N 2.502 122.917 120.400 0.025 0.000 2.713 148 D HA 0.050 4.686 4.640 -0.007 0.000 0.229 148 D C -0.956 175.419 176.300 0.125 0.000 1.136 148 D CA 0.198 54.236 54.000 0.065 0.000 1.010 148 D CB 0.180 41.007 40.800 0.045 0.000 1.084 148 D HN 0.319 nan 8.370 nan 0.000 0.495 149 T N 0.441 115.057 114.554 0.104 0.000 2.933 149 T HA 0.409 4.755 4.350 -0.007 0.000 0.305 149 T C -2.435 172.286 174.700 0.035 0.000 1.092 149 T CA -1.658 60.486 62.100 0.074 0.000 1.008 149 T CB 2.085 70.966 68.868 0.023 0.000 1.102 149 T HN -0.100 nan 8.240 nan 0.000 0.469 150 P HA 0.092 nan 4.420 nan 0.000 0.245 150 P C 1.110 178.364 177.300 -0.078 0.000 1.212 150 P CA 0.195 63.266 63.100 -0.049 0.000 0.774 150 P CB -0.051 31.483 31.700 -0.277 0.000 0.999 151 S N -1.559 114.091 115.700 -0.084 0.000 2.561 151 S HA 0.072 4.537 4.470 -0.007 0.000 0.225 151 S C 0.747 175.332 174.600 -0.026 0.000 0.977 151 S CA -0.041 58.124 58.200 -0.059 0.000 0.926 151 S CB -0.666 62.503 63.200 -0.051 0.000 0.769 151 S HN -0.076 nan 8.310 nan 0.000 0.533 152 V N 1.803 121.710 119.914 -0.012 0.000 2.487 152 V HA 0.470 4.585 4.120 -0.007 0.000 0.298 152 V C -0.481 175.615 176.094 0.004 0.000 1.028 152 V CA -0.782 61.518 62.300 -0.001 0.000 0.860 152 V CB 1.839 33.664 31.823 0.003 0.000 0.991 152 V HN 0.247 nan 8.190 nan 0.000 0.427 153 K N 5.647 126.053 120.400 0.011 0.000 2.270 153 K HA 0.843 5.159 4.320 -0.007 0.000 0.255 153 K C -1.162 175.455 176.600 0.027 0.000 0.936 153 K CA -0.647 55.652 56.287 0.020 0.000 0.809 153 K CB 2.404 34.926 32.500 0.037 0.000 1.131 153 K HN 0.649 nan 8.250 nan 0.000 0.427 154 L N -1.364 119.880 121.223 0.035 0.000 2.376 154 L HA 0.642 4.978 4.340 -0.007 0.000 0.258 154 L C -0.057 176.853 176.870 0.066 0.000 1.013 154 L CA -0.977 53.890 54.840 0.045 0.000 0.822 154 L CB 1.817 43.891 42.059 0.025 0.000 1.388 154 L HN 0.593 nan 8.230 nan 0.000 0.413 155 T N -1.377 113.226 114.554 0.082 0.000 2.881 155 T HA 0.706 5.052 4.350 -0.007 0.000 0.278 155 T C -0.643 174.004 174.700 -0.087 0.000 0.982 155 T CA -0.337 61.811 62.100 0.080 0.000 0.989 155 T CB 1.276 70.260 68.868 0.194 0.000 1.058 155 T HN 0.895 nan 8.240 nan 0.000 0.529 156 Y N -1.590 118.583 120.300 -0.213 0.000 2.609 156 Y HA 0.721 5.267 4.550 -0.007 0.000 0.336 156 Y C -0.905 174.962 175.900 -0.054 0.000 1.129 156 Y CA -1.169 56.687 58.100 -0.408 0.000 1.040 156 Y CB 1.092 39.397 38.460 -0.259 0.000 1.310 156 Y HN 1.023 nan 8.280 nan 0.000 0.460 157 T N 0.114 114.816 114.554 0.247 0.000 2.906 157 T HA 0.976 5.322 4.350 -0.007 0.000 0.295 157 T C -0.902 173.971 174.700 0.288 0.000 1.061 157 T CA -0.387 61.923 62.100 0.350 0.000 1.000 157 T CB 1.697 70.898 68.868 0.555 0.000 1.103 157 T HN 1.662 nan 8.240 nan 0.000 0.486 158 A N 1.305 124.278 122.820 0.256 0.000 2.574 158 A HA 0.742 5.058 4.320 -0.007 0.000 0.297 158 A C -1.395 176.315 177.584 0.210 0.000 1.062 158 A CA -1.002 51.115 52.037 0.132 0.000 0.686 158 A CB 1.442 20.602 19.000 0.266 0.000 1.285 158 A HN 0.851 nan 8.150 nan 0.000 0.403 159 E N 0.702 120.965 120.200 0.104 0.000 2.224 159 E HA 0.555 4.901 4.350 -0.007 0.000 0.265 159 E C -1.430 175.259 176.600 0.149 0.000 0.878 159 E CA -0.801 55.685 56.400 0.144 0.000 0.759 159 E CB 2.530 32.304 29.700 0.122 0.000 1.164 159 E HN 0.336 nan 8.360 nan 0.000 0.414 160 V N 2.111 122.157 119.914 0.219 0.000 2.443 160 V HA 0.270 4.386 4.120 -0.007 0.000 0.293 160 V C -0.299 175.917 176.094 0.204 0.000 1.021 160 V CA -0.766 61.660 62.300 0.210 0.000 0.848 160 V CB 1.677 33.669 31.823 0.282 0.000 0.998 160 V HN 0.633 nan 8.190 nan 0.000 0.424 161 S N 4.722 120.499 115.700 0.129 0.000 2.452 161 S HA 0.749 5.215 4.470 -0.007 0.000 0.284 161 S C -0.460 174.224 174.600 0.140 0.000 1.171 161 S CA -0.384 57.886 58.200 0.117 0.000 1.064 161 S CB 0.910 64.150 63.200 0.066 0.000 0.967 161 S HN 1.137 nan 8.310 nan 0.000 0.484 162 V N 2.677 122.703 119.914 0.186 0.000 3.007 162 V HA 0.753 4.869 4.120 -0.007 0.000 0.311 162 V C -3.035 173.178 176.094 0.199 0.000 1.120 162 V CA -2.934 59.500 62.300 0.223 0.000 0.980 162 V CB 1.200 33.182 31.823 0.266 0.000 1.033 162 V HN 0.611 nan 8.190 nan 0.000 0.429 163 P HA 0.055 nan 4.420 nan 0.000 0.263 163 P C 0.555 177.925 177.300 0.117 0.000 1.175 163 P CA 0.286 63.476 63.100 0.149 0.000 0.761 163 P CB 0.312 32.100 31.700 0.148 0.000 0.794 164 K N 4.012 124.462 120.400 0.083 0.000 2.362 164 K HA -0.144 4.172 4.320 -0.007 0.000 0.200 164 K C 0.995 177.629 176.600 0.058 0.000 1.046 164 K CA 1.136 57.465 56.287 0.070 0.000 0.952 164 K CB -0.192 32.330 32.500 0.038 0.000 0.753 164 K HN 0.387 nan 8.250 nan 0.000 0.466 165 E N 1.472 121.679 120.200 0.011 0.000 2.427 165 E HA -0.003 4.342 4.350 -0.007 0.000 0.196 165 E C 0.719 177.235 176.600 -0.140 0.000 1.028 165 E CA 0.236 56.595 56.400 -0.068 0.000 0.864 165 E CB -0.200 29.430 29.700 -0.117 0.000 0.813 165 E HN 0.380 nan 8.360 nan 0.000 0.514 166 L N 0.577 121.764 121.223 -0.061 0.000 2.365 166 L HA 0.484 4.820 4.340 -0.007 0.000 0.267 166 L C -0.146 176.750 176.870 0.043 0.000 1.033 166 L CA -1.264 53.539 54.840 -0.062 0.000 0.802 166 L CB 1.772 43.800 42.059 -0.051 0.000 1.267 166 L HN -0.233 nan 8.230 nan 0.000 0.457 167 V N 0.428 120.283 119.914 -0.098 0.000 2.540 167 V HA 0.638 4.754 4.120 -0.007 0.000 0.302 167 V C -0.083 175.697 176.094 -0.522 0.000 1.035 167 V CA -0.620 61.474 62.300 -0.344 0.000 0.873 167 V CB 1.661 33.371 31.823 -0.187 0.000 0.992 167 V HN 0.838 nan 8.190 nan 0.000 0.428 168 A N 5.888 128.149 122.820 -0.931 0.000 2.305 168 A HA 0.945 5.261 4.320 -0.007 0.000 0.322 168 A C -0.863 176.493 177.584 -0.380 0.000 1.187 168 A CA -0.426 51.322 52.037 -0.481 0.000 0.825 168 A CB 0.700 19.614 19.000 -0.144 0.000 1.164 168 A HN 0.790 nan 8.150 nan 0.000 0.498 169 L N 1.753 122.739 121.223 -0.394 0.000 2.371 169 L HA 0.700 5.036 4.340 -0.007 0.000 0.262 169 L C -0.228 176.277 176.870 -0.609 0.000 1.006 169 L CA -0.394 54.176 54.840 -0.450 0.000 0.818 169 L CB 2.235 43.940 42.059 -0.590 0.000 1.354 169 L HN 0.753 nan 8.230 nan 0.000 0.415 170 M N -0.115 119.033 119.600 -0.754 0.000 2.744 170 M HA 0.319 4.795 4.480 -0.007 0.000 0.283 170 M C -0.262 175.903 176.300 -0.226 0.000 1.275 170 M CA -0.733 54.241 55.300 -0.543 0.000 0.796 170 M CB 2.396 34.511 32.600 -0.807 0.000 1.739 170 M HN 0.542 nan 8.290 nan 0.000 0.454 171 S N 0.436 116.083 115.700 -0.088 0.000 4.139 171 S HA 0.675 5.140 4.470 -0.007 0.000 0.215 171 S C -0.369 174.227 174.600 -0.006 0.000 1.390 171 S CA -0.336 57.836 58.200 -0.047 0.000 0.885 171 S CB -0.956 62.197 63.200 -0.078 0.000 1.560 171 S HN 0.757 nan 8.310 nan 0.000 0.449 172 A N 2.101 124.907 122.820 -0.022 0.000 2.515 172 A HA 0.578 4.894 4.320 -0.007 0.000 0.292 172 A C -1.182 176.459 177.584 0.096 0.000 1.065 172 A CA -0.944 51.076 52.037 -0.028 0.000 0.641 172 A CB 0.391 19.315 19.000 -0.126 0.000 1.306 172 A HN 0.381 nan 8.150 nan 0.000 0.441 173 I N 1.371 122.003 120.570 0.104 0.000 2.441 173 I HA 0.267 4.432 4.170 -0.007 0.000 0.287 173 I C 0.835 177.066 176.117 0.189 0.000 1.049 173 I CA -0.038 61.344 61.300 0.137 0.000 1.381 173 I CB 0.679 38.734 38.000 0.090 0.000 1.409 173 I HN 0.635 nan 8.210 nan 0.000 0.523 174 R N 3.817 124.426 120.500 0.182 0.000 2.442 174 R HA 0.050 4.386 4.340 -0.007 0.000 0.291 174 R C -0.206 176.087 176.300 -0.012 0.000 1.069 174 R CA -0.037 56.110 56.100 0.078 0.000 1.022 174 R CB 0.506 30.869 30.300 0.103 0.000 0.976 174 R HN 0.437 nan 8.270 nan 0.000 0.443 175 D N 1.730 122.050 120.400 -0.134 0.000 2.788 175 D HA 0.219 4.855 4.640 -0.007 0.000 0.289 175 D C 0.092 176.331 176.300 -0.102 0.000 1.340 175 D CA 0.376 54.330 54.000 -0.078 0.000 0.831 175 D CB 0.391 41.163 40.800 -0.048 0.000 1.103 175 D HN 0.790 nan 8.370 nan 0.000 0.476 176 G N 0.890 109.627 108.800 -0.106 0.000 2.592 176 G HA2 0.050 4.006 3.960 -0.007 0.000 0.684 176 G HA3 0.050 4.006 3.960 -0.007 0.000 0.684 176 G C -0.969 173.840 174.900 -0.152 0.000 1.291 176 G CA -0.409 44.637 45.100 -0.090 0.000 0.891 176 G HN 0.337 nan 8.290 nan 0.000 0.544 177 E N -1.836 118.261 120.200 -0.171 0.000 2.366 177 E HA 0.793 5.139 4.350 -0.007 0.000 0.278 177 E C -0.487 175.970 176.600 -0.238 0.000 0.923 177 E CA -0.498 55.704 56.400 -0.330 0.000 0.761 177 E CB 2.281 31.667 29.700 -0.523 0.000 1.231 177 E HN 1.376 nan 8.360 nan 0.000 0.443 178 T N -1.213 113.191 114.554 -0.250 0.000 2.868 178 T HA 0.547 4.893 4.350 -0.007 0.000 0.306 178 T C -2.933 171.680 174.700 -0.144 0.000 1.224 178 T CA -2.233 59.775 62.100 -0.153 0.000 1.012 178 T CB 1.325 70.136 68.868 -0.095 0.000 1.221 178 T HN 0.232 nan 8.240 nan 0.000 0.499 179 P HA 0.212 nan 4.420 nan 0.000 0.268 179 P C -0.657 176.614 177.300 -0.049 0.000 1.208 179 P CA -0.132 62.929 63.100 -0.065 0.000 0.777 179 P CB 0.311 31.988 31.700 -0.039 0.000 0.875 180 D N 2.933 123.315 120.400 -0.030 0.000 2.325 180 D HA 0.093 4.729 4.640 -0.007 0.000 0.251 180 D C -1.558 174.738 176.300 -0.007 0.000 1.196 180 D CA -2.063 51.928 54.000 -0.013 0.000 0.866 180 D CB 0.600 41.402 40.800 0.003 0.000 1.101 180 D HN 0.099 nan 8.370 nan 0.000 0.476 181 P HA -0.099 nan 4.420 nan 0.000 0.218 181 P C 0.646 177.947 177.300 0.001 0.000 1.148 181 P CA 1.030 64.128 63.100 -0.003 0.000 0.822 181 P CB 0.314 32.013 31.700 -0.002 0.000 0.784 182 E N -1.347 118.855 120.200 0.004 0.000 2.427 182 E HA -0.038 4.308 4.350 -0.007 0.000 0.196 182 E C 0.096 176.700 176.600 0.008 0.000 1.028 182 E CA 0.476 56.880 56.400 0.005 0.000 0.864 182 E CB -0.015 29.688 29.700 0.006 0.000 0.813 182 E HN 0.159 nan 8.360 nan 0.000 0.514 183 D N -0.973 119.432 120.400 0.009 0.000 2.251 183 D HA 0.041 4.676 4.640 -0.007 0.000 0.210 183 D C -2.430 173.878 176.300 0.014 0.000 1.304 183 D CA -1.393 52.616 54.000 0.014 0.000 0.912 183 D CB 1.179 41.991 40.800 0.021 0.000 1.553 183 D HN -0.238 nan 8.370 nan 0.000 0.526 184 P HA -0.030 nan 4.420 nan 0.000 0.234 184 P C 1.063 178.373 177.300 0.016 0.000 1.167 184 P CA 0.526 63.631 63.100 0.009 0.000 0.763 184 P CB 0.074 31.779 31.700 0.008 0.000 0.835 185 S N -1.822 113.893 115.700 0.025 0.000 2.603 185 S HA 0.120 4.586 4.470 -0.007 0.000 0.220 185 S C 0.841 175.468 174.600 0.045 0.000 0.967 185 S CA -0.272 57.950 58.200 0.036 0.000 0.920 185 S CB -0.411 62.814 63.200 0.042 0.000 0.773 185 S HN 0.052 nan 8.310 nan 0.000 0.529 186 R N 0.026 120.548 120.500 0.037 0.000 2.854 186 R HA 0.635 4.971 4.340 -0.007 0.000 0.271 186 R C -1.073 175.237 176.300 0.015 0.000 0.994 186 R CA -0.811 55.316 56.100 0.046 0.000 0.945 186 R CB 1.545 31.878 30.300 0.054 0.000 1.194 186 R HN 0.088 nan 8.270 nan 0.000 0.476 187 K N 1.302 121.713 120.400 0.018 0.000 2.375 187 K HA 0.510 4.826 4.320 -0.007 0.000 0.249 187 K C -0.912 175.641 176.600 -0.078 0.000 0.942 187 K CA -0.620 55.616 56.287 -0.086 0.000 0.806 187 K CB 1.982 34.383 32.500 -0.165 0.000 1.227 187 K HN 0.391 nan 8.250 nan 0.000 0.430 188 I N 3.360 123.829 120.570 -0.167 0.000 2.339 188 I HA 0.265 4.431 4.170 -0.007 0.000 0.290 188 I C -0.981 174.994 176.117 -0.237 0.000 0.994 188 I CA -0.753 60.494 61.300 -0.089 0.000 1.191 188 I CB 0.722 38.695 38.000 -0.045 0.000 1.343 188 I HN 0.452 nan 8.210 nan 0.000 0.458 189 Y N 5.517 125.803 120.300 -0.025 0.000 2.387 189 Y HA 0.473 5.019 4.550 -0.007 0.000 0.336 189 Y C 0.016 175.716 175.900 -0.334 0.000 1.067 189 Y CA -0.541 57.446 58.100 -0.189 0.000 1.114 189 Y CB 1.580 39.984 38.460 -0.093 0.000 1.208 189 Y HN 0.392 nan 8.280 nan 0.000 0.458 190 K N 2.915 123.038 120.400 -0.462 0.000 2.267 190 K HA 0.731 5.047 4.320 -0.007 0.000 0.246 190 K C -1.742 174.396 176.600 -0.769 0.000 0.954 190 K CA -0.744 55.315 56.287 -0.380 0.000 0.824 190 K CB 1.850 34.267 32.500 -0.138 0.000 1.167 190 K HN 0.406 nan 8.250 nan 0.000 0.431 191 F N 1.168 121.174 119.950 0.093 0.000 2.619 191 F HA 0.519 5.042 4.527 -0.006 0.000 0.308 191 F C -0.809 174.997 175.800 0.011 0.000 1.097 191 F CA -0.903 57.129 58.000 0.053 0.000 0.953 191 F CB 1.521 40.566 39.000 0.074 0.000 1.287 191 F HN 0.307 nan 8.300 nan 0.000 0.446 192 I N 2.322 122.964 120.570 0.120 0.000 2.534 192 I HA 0.466 4.631 4.170 -0.007 0.000 0.288 192 I C -1.609 174.417 176.117 -0.151 0.000 1.077 192 I CA -0.542 60.753 61.300 -0.009 0.000 1.051 192 I CB 1.636 39.656 38.000 0.034 0.000 1.234 192 I HN 0.629 nan 8.210 nan 0.000 0.425 193 Q N 7.112 126.686 119.800 -0.377 0.000 2.425 193 Q HA 0.296 4.631 4.340 -0.007 0.000 0.254 193 Q C 0.046 175.954 176.000 -0.153 0.000 1.032 193 Q CA -0.430 55.162 55.803 -0.351 0.000 0.798 193 Q CB 1.266 29.558 28.738 -0.742 0.000 1.210 193 Q HN 0.724 nan 8.270 nan 0.000 0.491 194 K N 1.817 122.172 120.400 -0.074 0.000 2.426 194 K HA 0.163 4.478 4.320 -0.007 0.000 0.193 194 K C -0.359 176.185 176.600 -0.092 0.000 1.028 194 K CA 0.126 56.378 56.287 -0.057 0.000 1.047 194 K CB 0.520 32.984 32.500 -0.061 0.000 0.821 194 K HN 0.308 nan 8.250 nan 0.000 0.513 195 V N 3.618 123.476 119.914 -0.093 0.000 2.407 195 V HA 0.259 4.375 4.120 -0.007 0.000 0.278 195 V C -2.435 173.658 176.094 -0.001 0.000 1.037 195 V CA -2.423 59.787 62.300 -0.149 0.000 0.900 195 V CB 1.144 32.725 31.823 -0.403 0.000 0.983 195 V HN 0.112 nan 8.190 nan 0.000 0.459 196 P HA 0.271 nan 4.420 nan 0.000 0.267 196 P C -0.577 176.803 177.300 0.133 0.000 1.209 196 P CA 0.296 63.429 63.100 0.054 0.000 0.763 196 P CB 0.259 31.971 31.700 0.020 0.000 0.816 197 I N 1.025 121.661 120.570 0.110 0.000 2.828 197 I HA 0.705 4.871 4.170 -0.007 0.000 0.302 197 I C -2.787 173.318 176.117 -0.020 0.000 1.101 197 I CA -3.465 57.879 61.300 0.074 0.000 1.031 197 I CB 2.730 40.776 38.000 0.075 0.000 1.231 197 I HN 0.065 nan 8.210 nan 0.000 0.427 198 P HA 0.043 nan 4.420 nan 0.000 0.272 198 P C 0.826 178.018 177.300 -0.181 0.000 1.223 198 P CA -0.302 62.719 63.100 -0.132 0.000 0.784 198 P CB 1.070 32.675 31.700 -0.158 0.000 0.923 199 C N 0.520 119.784 119.300 -0.059 0.000 2.437 199 C HA -0.080 4.376 4.460 -0.007 0.000 0.283 199 C C 2.570 177.535 174.990 -0.040 0.000 1.424 199 C CA 0.196 59.174 59.018 -0.066 0.000 1.782 199 C CB -2.620 25.096 27.740 -0.041 0.000 1.833 199 C HN 0.630 nan 8.230 nan 0.000 0.532 200 Y N 0.742 121.076 120.300 0.056 0.000 2.574 200 Y HA 0.227 4.774 4.550 -0.006 0.000 0.294 200 Y C 1.788 177.681 175.900 -0.011 0.000 1.142 200 Y CA 0.601 58.742 58.100 0.068 0.000 1.314 200 Y CB -0.859 37.743 38.460 0.237 0.000 0.991 200 Y HN 0.275 nan 8.280 nan 0.000 0.555 201 L N 0.788 121.773 121.223 -0.397 0.000 2.592 201 L HA 0.228 4.564 4.340 -0.007 0.000 0.227 201 L C 0.307 177.052 176.870 -0.208 0.000 1.127 201 L CA -0.165 54.471 54.840 -0.340 0.000 0.884 201 L CB -0.025 41.764 42.059 -0.450 0.000 1.065 201 L HN 0.161 nan 8.230 nan 0.000 0.457 202 I N 0.967 121.420 120.570 -0.195 0.000 2.556 202 I HA 0.177 4.343 4.170 -0.007 0.000 0.284 202 I C 0.448 176.430 176.117 -0.225 0.000 1.114 202 I CA 0.183 61.327 61.300 -0.260 0.000 1.418 202 I CB 0.778 38.543 38.000 -0.391 0.000 1.394 202 I HN 0.030 nan 8.210 nan 0.000 0.552 203 A N 7.015 129.701 122.820 -0.223 0.000 2.539 203 A HA 0.889 5.205 4.320 -0.007 0.000 0.296 203 A C -1.593 175.914 177.584 -0.128 0.000 1.073 203 A CA -0.499 51.413 52.037 -0.209 0.000 0.700 203 A CB 1.872 20.605 19.000 -0.445 0.000 1.296 203 A HN 0.552 nan 8.150 nan 0.000 0.405 204 L N 1.460 122.673 121.223 -0.016 0.000 2.493 204 L HA 0.802 5.137 4.340 -0.007 0.000 0.265 204 L C -1.535 175.348 176.870 0.021 0.000 0.954 204 L CA -0.516 54.277 54.840 -0.079 0.000 0.844 204 L CB 1.931 43.901 42.059 -0.148 0.000 1.302 204 L HN 1.030 nan 8.230 nan 0.000 0.405 205 V N 5.629 125.479 119.914 -0.107 0.000 2.735 205 V HA 0.865 4.981 4.120 -0.007 0.000 0.310 205 V C -1.513 174.394 176.094 -0.312 0.000 1.061 205 V CA -0.351 61.825 62.300 -0.207 0.000 0.913 205 V CB 2.370 33.987 31.823 -0.343 0.000 1.005 205 V HN 0.595 nan 8.190 nan 0.000 0.428 206 V N 6.003 125.712 119.914 -0.341 0.000 2.525 206 V HA 1.011 5.126 4.120 -0.007 0.000 0.299 206 V C 0.394 176.263 176.094 -0.375 0.000 1.034 206 V CA 0.511 62.662 62.300 -0.247 0.000 0.863 206 V CB 1.024 32.849 31.823 0.003 0.000 0.999 206 V HN 1.340 nan 8.190 nan 0.000 0.423 207 G N 2.895 111.469 108.800 -0.378 0.000 2.428 207 G HA2 0.611 4.567 3.960 -0.007 0.000 0.304 207 G HA3 0.611 4.567 3.960 -0.007 0.000 0.304 207 G C -1.060 173.753 174.900 -0.144 0.000 1.303 207 G CA -0.058 44.843 45.100 -0.332 0.000 0.825 207 G HN 1.032 nan 8.290 nan 0.000 0.484 208 A N 0.477 123.294 122.820 -0.005 0.000 2.922 208 A HA 0.659 4.975 4.320 -0.007 0.000 0.298 208 A C 0.021 177.665 177.584 0.100 0.000 1.588 208 A CA -0.086 51.961 52.037 0.017 0.000 1.288 208 A CB -0.939 18.110 19.000 0.081 0.000 1.130 208 A HN 0.514 nan 8.150 nan 0.000 0.557 209 L N 1.692 122.974 121.223 0.097 0.000 2.322 209 L HA 0.532 4.868 4.340 -0.007 0.000 0.279 209 L C 0.117 177.142 176.870 0.259 0.000 1.036 209 L CA -0.549 54.414 54.840 0.204 0.000 0.807 209 L CB 1.524 43.712 42.059 0.215 0.000 1.226 209 L HN 0.528 nan 8.230 nan 0.000 0.433 210 E N 1.298 121.625 120.200 0.212 0.000 2.320 210 E HA 0.597 4.943 4.350 -0.007 0.000 0.264 210 E C -1.163 175.352 176.600 -0.142 0.000 0.923 210 E CA -0.568 55.870 56.400 0.063 0.000 0.796 210 E CB 2.471 32.184 29.700 0.022 0.000 1.262 210 E HN 0.601 nan 8.360 nan 0.000 0.428 211 S N 0.783 116.216 115.700 -0.445 0.000 2.570 211 S HA 0.754 5.220 4.470 -0.007 0.000 0.286 211 S C -0.541 173.798 174.600 -0.436 0.000 1.099 211 S CA -1.008 56.701 58.200 -0.817 0.000 0.913 211 S CB 2.668 64.806 63.200 -1.769 0.000 1.085 211 S HN 0.538 nan 8.310 nan 0.000 0.480 212 R N 0.924 121.212 120.500 -0.354 0.000 2.621 212 R HA 0.405 4.741 4.340 -0.007 0.000 0.284 212 R C -1.124 175.084 176.300 -0.153 0.000 0.998 212 R CA -0.468 55.518 56.100 -0.191 0.000 0.895 212 R CB 1.781 32.022 30.300 -0.098 0.000 1.195 212 R HN 0.871 nan 8.270 nan 0.000 0.450 213 Q N 4.033 123.773 119.800 -0.099 0.000 2.314 213 Q HA 0.229 4.565 4.340 -0.007 0.000 0.258 213 Q C 0.375 176.370 176.000 -0.007 0.000 0.954 213 Q CA 0.071 55.845 55.803 -0.048 0.000 0.890 213 Q CB 0.872 29.595 28.738 -0.025 0.000 1.210 213 Q HN 0.781 nan 8.270 nan 0.000 0.410 214 I N -0.154 120.430 120.570 0.023 0.000 4.442 214 I HA 0.610 4.776 4.170 -0.007 0.000 0.331 214 I C 0.282 176.432 176.117 0.054 0.000 1.364 214 I CA -0.256 61.072 61.300 0.046 0.000 1.207 214 I CB 1.068 39.113 38.000 0.075 0.000 1.298 214 I HN 0.539 nan 8.210 nan 0.000 0.463 215 G N 1.383 110.216 108.800 0.055 0.000 2.495 215 G HA2 0.390 4.346 3.960 -0.007 0.000 0.294 215 G HA3 0.390 4.346 3.960 -0.007 0.000 0.294 215 G C -2.787 172.147 174.900 0.057 0.000 1.397 215 G CA -0.398 44.735 45.100 0.056 0.000 0.790 215 G HN -0.245 nan 8.290 nan 0.000 0.486 216 P HA -0.004 nan 4.420 nan 0.000 0.226 216 P C 0.825 178.171 177.300 0.077 0.000 1.153 216 P CA 0.804 63.939 63.100 0.058 0.000 0.777 216 P CB 0.207 31.938 31.700 0.052 0.000 0.794 217 R N -2.176 118.379 120.500 0.092 0.000 2.615 217 R HA 0.368 4.703 4.340 -0.007 0.000 0.448 217 R C -0.738 175.654 176.300 0.152 0.000 1.009 217 R CA -0.315 55.860 56.100 0.125 0.000 1.111 217 R CB -0.180 30.202 30.300 0.136 0.000 1.461 217 R HN -0.211 nan 8.270 nan 0.000 0.587 218 T N 1.649 116.281 114.554 0.130 0.000 3.011 218 T HA 0.402 4.748 4.350 -0.007 0.000 0.303 218 T C -1.285 173.468 174.700 0.088 0.000 0.997 218 T CA -0.564 61.621 62.100 0.142 0.000 1.007 218 T CB 1.836 70.812 68.868 0.180 0.000 1.017 218 T HN -0.051 nan 8.240 nan 0.000 0.443 219 L N 2.839 124.107 121.223 0.076 0.000 2.331 219 L HA 0.700 5.036 4.340 -0.007 0.000 0.275 219 L C 0.012 176.857 176.870 -0.041 0.000 1.022 219 L CA -0.852 53.955 54.840 -0.055 0.000 0.812 219 L CB 1.679 43.627 42.059 -0.186 0.000 1.257 219 L HN 0.463 nan 8.230 nan 0.000 0.435 220 V N 2.318 122.167 119.914 -0.109 0.000 2.472 220 V HA 0.517 4.633 4.120 -0.007 0.000 0.290 220 V C -1.385 174.608 176.094 -0.169 0.000 1.037 220 V CA -0.391 61.904 62.300 -0.010 0.000 0.908 220 V CB 1.371 33.262 31.823 0.114 0.000 0.985 220 V HN 0.725 nan 8.190 nan 0.000 0.454 221 W N 4.885 126.189 121.300 0.007 0.000 2.632 221 W HA 0.786 5.442 4.660 -0.007 0.000 0.328 221 W C 0.073 176.585 176.519 -0.012 0.000 1.044 221 W CA 0.012 57.350 57.345 -0.013 0.000 1.225 221 W CB 2.152 31.578 29.460 -0.057 0.000 1.396 221 W HN 0.831 nan 8.180 nan 0.000 0.499 222 S N -0.149 115.688 115.700 0.229 0.000 2.683 222 S HA 0.387 4.853 4.470 -0.007 0.000 0.269 222 S C -0.936 173.762 174.600 0.164 0.000 1.165 222 S CA -1.324 56.975 58.200 0.166 0.000 0.840 222 S CB 1.246 64.511 63.200 0.109 0.000 1.169 222 S HN 0.473 nan 8.310 nan 0.000 0.490 223 E N 0.775 121.063 120.200 0.148 0.000 2.408 223 E HA 0.155 4.501 4.350 -0.007 0.000 0.259 223 E C 0.808 177.461 176.600 0.088 0.000 1.110 223 E CA -0.340 56.140 56.400 0.132 0.000 0.929 223 E CB 0.517 30.289 29.700 0.119 0.000 0.971 223 E HN 0.642 nan 8.360 nan 0.000 0.438 224 K N 1.603 122.051 120.400 0.079 0.000 2.113 224 K HA -0.201 4.115 4.320 -0.007 0.000 0.208 224 K C 1.470 178.094 176.600 0.039 0.000 1.047 224 K CA 1.629 57.948 56.287 0.053 0.000 0.928 224 K CB 0.120 32.652 32.500 0.052 0.000 0.716 224 K HN 0.431 nan 8.250 nan 0.000 0.446 225 E N 0.074 120.297 120.200 0.040 0.000 2.478 225 E HA -0.177 4.169 4.350 -0.007 0.000 0.198 225 E C 1.055 177.668 176.600 0.021 0.000 1.046 225 E CA 0.929 57.344 56.400 0.026 0.000 0.870 225 E CB 0.055 29.769 29.700 0.023 0.000 0.818 225 E HN 0.375 nan 8.360 nan 0.000 0.527 226 Q N -0.100 119.718 119.800 0.030 0.000 2.217 226 Q HA 0.174 4.510 4.340 -0.007 0.000 0.217 226 Q C 1.957 177.978 176.000 0.034 0.000 0.844 226 Q CA 0.049 55.870 55.803 0.031 0.000 0.957 226 Q CB 0.733 29.496 28.738 0.041 0.000 1.127 226 Q HN 0.069 nan 8.270 nan 0.000 0.503 227 V N 0.717 120.649 119.914 0.030 0.000 2.261 227 V HA -0.286 3.830 4.120 -0.007 0.000 0.246 227 V C 2.165 178.270 176.094 0.017 0.000 1.047 227 V CA 2.285 64.598 62.300 0.023 0.000 1.015 227 V CB -0.342 31.482 31.823 0.002 0.000 0.642 227 V HN 0.466 nan 8.190 nan 0.000 0.446 228 E N 0.287 120.493 120.200 0.009 0.000 2.051 228 E HA -0.299 4.047 4.350 -0.007 0.000 0.192 228 E C 2.332 178.940 176.600 0.014 0.000 0.991 228 E CA 1.750 58.155 56.400 0.009 0.000 0.799 228 E CB -0.111 29.586 29.700 -0.005 0.000 0.748 228 E HN 0.542 nan 8.360 nan 0.000 0.449 229 K N -0.065 120.333 120.400 -0.004 0.000 2.057 229 K HA -0.108 4.208 4.320 -0.007 0.000 0.207 229 K C 2.225 178.795 176.600 -0.051 0.000 1.049 229 K CA 1.611 57.887 56.287 -0.019 0.000 0.931 229 K CB 0.010 32.492 32.500 -0.030 0.000 0.714 229 K HN 0.004 nan 8.250 nan 0.000 0.440 230 S N 0.450 116.121 115.700 -0.047 0.000 2.383 230 S HA -0.111 4.355 4.470 -0.007 0.000 0.227 230 S C 2.003 176.563 174.600 -0.067 0.000 1.026 230 S CA 1.051 59.188 58.200 -0.104 0.000 0.981 230 S CB -0.198 63.089 63.200 0.145 0.000 0.818 230 S HN 0.499 nan 8.310 nan 0.000 0.472 231 A N 0.489 123.330 122.820 0.035 0.000 1.933 231 A HA -0.128 4.188 4.320 -0.007 0.000 0.218 231 A C 1.971 179.583 177.584 0.047 0.000 1.175 231 A CA 1.546 53.623 52.037 0.067 0.000 0.628 231 A CB -0.832 18.202 19.000 0.056 0.000 0.814 231 A HN 0.597 nan 8.150 nan 0.000 0.444 232 Y N 0.202 120.453 120.300 -0.081 0.000 2.184 232 Y HA -0.079 4.467 4.550 -0.007 0.000 0.290 232 Y C 2.310 178.131 175.900 -0.132 0.000 1.129 232 Y CA 2.042 60.096 58.100 -0.077 0.000 1.144 232 Y CB -0.244 38.171 38.460 -0.076 0.000 0.995 232 Y HN 0.381 nan 8.280 nan 0.000 0.513 233 E N -0.178 119.894 120.200 -0.213 0.000 2.118 233 E HA -0.170 4.176 4.350 -0.007 0.000 0.195 233 E C 0.760 177.086 176.600 -0.456 0.000 0.992 233 E CA 1.542 57.662 56.400 -0.466 0.000 0.804 233 E CB -0.334 28.855 29.700 -0.852 0.000 0.741 233 E HN 0.450 nan 8.360 nan 0.000 0.458 234 F N -0.234 119.725 119.950 0.016 0.000 2.684 234 F HA 0.245 4.768 4.527 -0.007 0.000 0.298 234 F C 1.693 177.499 175.800 0.010 0.000 1.120 234 F CA 0.126 58.150 58.000 0.039 0.000 1.332 234 F CB -0.270 38.779 39.000 0.082 0.000 0.986 234 F HN -0.013 nan 8.300 nan 0.000 0.524 235 S N -0.864 114.853 115.700 0.029 0.000 2.507 235 S HA -0.153 4.312 4.470 -0.007 0.000 0.235 235 S C 1.314 175.927 174.600 0.022 0.000 0.988 235 S CA 0.928 59.125 58.200 -0.005 0.000 0.944 235 S CB -0.434 62.688 63.200 -0.129 0.000 0.762 235 S HN 0.517 nan 8.310 nan 0.000 0.526 236 E N 0.815 121.045 120.200 0.051 0.000 2.489 236 E HA 0.066 4.412 4.350 -0.007 0.000 0.193 236 E C 1.405 178.045 176.600 0.068 0.000 1.057 236 E CA 0.444 56.875 56.400 0.052 0.000 0.866 236 E CB -0.188 29.559 29.700 0.079 0.000 0.916 236 E HN 0.511 nan 8.360 nan 0.000 0.500 237 T N 1.183 115.800 114.554 0.105 0.000 2.652 237 T HA -0.237 4.109 4.350 -0.007 0.000 0.267 237 T C 1.813 176.528 174.700 0.025 0.000 1.039 237 T CA 1.753 63.911 62.100 0.098 0.000 1.153 237 T CB -0.148 68.828 68.868 0.181 0.000 0.863 237 T HN 0.185 nan 8.240 nan 0.000 0.428 238 E N 1.523 121.743 120.200 0.034 0.000 2.118 238 E HA -0.135 4.211 4.350 -0.007 0.000 0.195 238 E C 2.323 178.915 176.600 -0.014 0.000 0.992 238 E CA 1.788 58.191 56.400 0.005 0.000 0.804 238 E CB -0.414 29.300 29.700 0.023 0.000 0.741 238 E HN 0.558 nan 8.360 nan 0.000 0.458 239 S N -0.541 115.153 115.700 -0.009 0.000 2.402 239 S HA -0.155 4.311 4.470 -0.007 0.000 0.229 239 S C 2.100 176.680 174.600 -0.034 0.000 1.021 239 S CA 1.269 59.454 58.200 -0.024 0.000 0.974 239 S CB -0.359 62.821 63.200 -0.034 0.000 0.800 239 S HN 0.305 nan 8.310 nan 0.000 0.484 240 M N 0.759 120.344 119.600 -0.026 0.000 2.175 240 M HA 0.085 4.561 4.480 -0.007 0.000 0.264 240 M C 2.220 178.490 176.300 -0.049 0.000 1.063 240 M CA 1.223 56.507 55.300 -0.026 0.000 1.119 240 M CB -0.589 32.014 32.600 0.004 0.000 1.377 240 M HN 0.303 nan 8.290 nan 0.000 0.415 241 L N 0.069 121.242 121.223 -0.083 0.000 2.046 241 L HA -0.242 4.094 4.340 -0.007 0.000 0.208 241 L C 2.478 179.340 176.870 -0.014 0.000 1.077 241 L CA 1.484 56.271 54.840 -0.090 0.000 0.747 241 L CB -0.480 41.465 42.059 -0.191 0.000 0.896 241 L HN 0.263 nan 8.230 nan 0.000 0.432 242 K N 0.038 120.426 120.400 -0.020 0.000 2.057 242 K HA -0.163 4.152 4.320 -0.007 0.000 0.207 242 K C 2.026 178.611 176.600 -0.024 0.000 1.049 242 K CA 1.404 57.689 56.287 -0.003 0.000 0.931 242 K CB -0.192 32.304 32.500 -0.005 0.000 0.714 242 K HN 0.224 nan 8.250 nan 0.000 0.440 243 I N 0.884 121.428 120.570 -0.043 0.000 2.179 243 I HA -0.295 3.871 4.170 -0.007 0.000 0.242 243 I C 2.481 178.526 176.117 -0.120 0.000 1.088 243 I CA 1.203 62.465 61.300 -0.063 0.000 1.357 243 I CB -0.401 37.570 38.000 -0.049 0.000 1.051 243 I HN 0.160 nan 8.210 nan 0.000 0.409 244 A N 0.349 123.080 122.820 -0.147 0.000 1.908 244 A HA -0.247 4.069 4.320 -0.007 0.000 0.218 244 A C 2.233 179.437 177.584 -0.633 0.000 1.181 244 A CA 1.817 53.631 52.037 -0.372 0.000 0.627 244 A CB -0.620 18.224 19.000 -0.261 0.000 0.818 244 A HN 0.466 nan 8.150 nan 0.000 0.445 245 E N -0.797 119.256 120.200 -0.245 0.000 2.110 245 E HA -0.221 4.125 4.350 -0.007 0.000 0.193 245 E C 1.717 178.252 176.600 -0.109 0.000 0.988 245 E CA 1.209 57.581 56.400 -0.046 0.000 0.804 245 E CB -0.179 29.620 29.700 0.164 0.000 0.745 245 E HN 0.755 nan 8.360 nan 0.000 0.458 246 D N 0.470 120.805 120.400 -0.108 0.000 2.144 246 D HA -0.128 4.508 4.640 -0.007 0.000 0.199 246 D C 1.872 178.089 176.300 -0.137 0.000 0.984 246 D CA 0.899 54.847 54.000 -0.088 0.000 0.834 246 D CB 0.079 40.842 40.800 -0.061 0.000 0.955 246 D HN 0.080 nan 8.370 nan 0.000 0.465 247 L N -1.008 120.084 121.223 -0.218 0.000 2.162 247 L HA 0.218 4.554 4.340 -0.007 0.000 0.205 247 L C 2.394 179.081 176.870 -0.305 0.000 1.086 247 L CA 1.123 55.826 54.840 -0.229 0.000 0.778 247 L CB -0.173 41.754 42.059 -0.220 0.000 0.928 247 L HN 0.164 nan 8.230 nan 0.000 0.446 248 G N -1.174 107.286 108.800 -0.568 0.000 2.850 248 G HA2 0.458 4.414 3.960 -0.007 0.000 0.211 248 G HA3 0.458 4.414 3.960 -0.007 0.000 0.211 248 G C 0.663 175.366 174.900 -0.329 0.000 1.124 248 G CA 0.522 45.194 45.100 -0.713 0.000 0.769 248 G HN 0.504 nan 8.290 nan 0.000 0.535 249 G N -0.374 108.340 108.800 -0.143 0.000 2.498 249 G HA2 0.048 4.004 3.960 -0.007 0.000 0.651 249 G HA3 0.048 4.004 3.960 -0.007 0.000 0.651 249 G C -3.103 172.026 174.900 0.382 0.000 1.284 249 G CA -0.761 44.411 45.100 0.121 0.000 0.950 249 G HN 0.160 nan 8.290 nan 0.000 0.511 250 P HA 0.233 nan 4.420 nan 0.000 0.264 250 P C -0.464 177.098 177.300 0.437 0.000 1.183 250 P CA 0.166 63.457 63.100 0.318 0.000 0.763 250 P CB 0.181 31.973 31.700 0.154 0.000 0.807 251 Y N 4.173 124.660 120.300 0.313 0.000 2.436 251 Y HA 0.174 4.719 4.550 -0.007 0.000 0.336 251 Y C 1.220 177.110 175.900 -0.016 0.000 1.049 251 Y CA 0.001 58.169 58.100 0.113 0.000 1.294 251 Y CB 0.401 38.979 38.460 0.198 0.000 1.179 251 Y HN 0.208 nan 8.280 nan 0.000 0.520 252 V N 2.829 122.351 119.914 -0.653 0.000 3.621 252 V HA 0.068 4.184 4.120 -0.007 0.000 0.285 252 V C 0.532 176.175 176.094 -0.751 0.000 1.346 252 V CA 0.072 61.993 62.300 -0.632 0.000 1.104 252 V CB -0.700 30.709 31.823 -0.689 0.000 0.913 252 V HN 0.830 nan 8.190 nan 0.000 0.432 253 W N 1.341 122.171 121.300 -0.784 0.000 3.290 253 W HA 0.666 5.321 4.660 -0.007 0.000 0.287 253 W C 1.853 178.283 176.519 -0.148 0.000 1.288 253 W CA 0.674 57.727 57.345 -0.485 0.000 1.725 253 W CB 0.102 29.212 29.460 -0.582 0.000 1.103 253 W HN 0.504 nan 8.180 nan 0.000 0.670 254 G N 0.601 109.485 108.800 0.140 0.000 4.163 254 G HA2 -0.387 3.569 3.960 -0.007 0.000 0.300 254 G HA3 -0.387 3.569 3.960 -0.007 0.000 0.300 254 G C 0.230 175.381 174.900 0.418 0.000 1.488 254 G CA 0.405 45.653 45.100 0.246 0.000 1.052 254 G HN 0.189 nan 8.290 nan 0.000 0.687 255 Q N 0.176 120.198 119.800 0.371 0.000 2.259 255 Q HA 0.675 5.011 4.340 -0.007 0.000 0.246 255 Q C -1.120 175.162 176.000 0.470 0.000 0.920 255 Q CA -0.508 55.500 55.803 0.343 0.000 0.895 255 Q CB 0.910 29.791 28.738 0.237 0.000 1.220 255 Q HN 0.674 nan 8.270 nan 0.000 0.439 256 Y N 2.934 123.358 120.300 0.206 0.000 2.646 256 Y HA 0.370 4.916 4.550 -0.007 0.000 0.334 256 Y C -1.378 174.592 175.900 0.117 0.000 1.004 256 Y CA -0.813 57.365 58.100 0.131 0.000 1.301 256 Y CB 0.674 39.073 38.460 -0.103 0.000 1.093 256 Y HN 0.630 nan 8.280 nan 0.000 0.530 257 D N 4.107 124.363 120.400 -0.240 0.000 2.268 257 D HA 0.527 5.163 4.640 -0.007 0.000 0.249 257 D C -0.884 175.268 176.300 -0.246 0.000 1.008 257 D CA -0.144 53.816 54.000 -0.067 0.000 0.939 257 D CB 2.003 42.917 40.800 0.189 0.000 1.170 257 D HN 0.516 nan 8.370 nan 0.000 0.468 258 L N 1.277 122.485 121.223 -0.026 0.000 2.365 258 L HA 0.484 4.820 4.340 -0.007 0.000 0.273 258 L C -1.067 175.846 176.870 0.072 0.000 1.000 258 L CA -1.055 53.748 54.840 -0.062 0.000 0.819 258 L CB 1.856 43.864 42.059 -0.085 0.000 1.284 258 L HN 0.095 nan 8.230 nan 0.000 0.418 259 L N 4.121 125.316 121.223 -0.046 0.000 2.349 259 L HA 0.558 4.894 4.340 -0.007 0.000 0.278 259 L C -0.887 175.866 176.870 -0.195 0.000 0.996 259 L CA -0.321 54.452 54.840 -0.111 0.000 0.825 259 L CB 1.869 43.685 42.059 -0.405 0.000 1.243 259 L HN 0.254 nan 8.230 nan 0.000 0.412 260 V N 6.604 126.474 119.914 -0.073 0.000 2.348 260 V HA 0.341 4.457 4.120 -0.007 0.000 0.270 260 V C 0.491 176.491 176.094 -0.157 0.000 1.037 260 V CA -0.428 61.835 62.300 -0.063 0.000 0.872 260 V CB 0.777 32.670 31.823 0.117 0.000 1.002 260 V HN 0.663 nan 8.190 nan 0.000 0.464 261 L N 7.299 128.326 121.223 -0.327 0.000 2.479 261 L HA 0.425 4.761 4.340 -0.007 0.000 0.248 261 L C -1.950 174.736 176.870 -0.307 0.000 1.205 261 L CA -1.371 53.211 54.840 -0.432 0.000 0.817 261 L CB 0.255 41.825 42.059 -0.815 0.000 1.162 261 L HN 0.411 nan 8.230 nan 0.000 0.486 262 P HA 0.120 nan 4.420 nan 0.000 0.273 262 P C -2.239 175.001 177.300 -0.101 0.000 1.250 262 P CA -1.102 61.843 63.100 -0.258 0.000 0.793 262 P CB -0.049 31.454 31.700 -0.327 0.000 1.011 263 P HA -0.118 nan 4.420 nan 0.000 0.225 263 P C 0.970 178.315 177.300 0.075 0.000 1.148 263 P CA 1.359 64.481 63.100 0.037 0.000 0.779 263 P CB -0.353 31.373 31.700 0.044 0.000 0.780 264 S N -2.117 113.653 115.700 0.118 0.000 2.603 264 S HA 0.007 4.472 4.470 -0.007 0.000 0.220 264 S C 0.486 175.213 174.600 0.212 0.000 0.967 264 S CA -0.490 57.819 58.200 0.182 0.000 0.920 264 S CB -1.297 62.063 63.200 0.267 0.000 0.773 264 S HN -0.040 nan 8.310 nan 0.000 0.529 265 F N 4.820 124.731 119.950 -0.064 0.000 2.602 265 F HA 0.240 4.764 4.527 -0.006 0.000 0.385 265 F C -1.578 174.130 175.800 -0.154 0.000 1.063 265 F CA -2.291 55.604 58.000 -0.174 0.000 1.233 265 F CB 0.784 39.577 39.000 -0.346 0.000 1.067 265 F HN 0.017 nan 8.300 nan 0.000 0.564 266 P HA -0.065 nan 4.420 nan 0.000 0.231 266 P C -0.920 175.711 177.300 -1.115 0.000 1.168 266 P CA 1.280 63.803 63.100 -0.962 0.000 0.779 266 P CB 0.100 31.098 31.700 -1.170 0.000 0.844 267 Y N -1.792 118.027 120.300 -0.802 0.000 2.598 267 Y HA 0.560 5.106 4.550 -0.008 0.000 0.340 267 Y C 2.107 177.936 175.900 -0.118 0.000 1.038 267 Y CA -0.631 57.227 58.100 -0.403 0.000 1.100 267 Y CB 0.389 38.657 38.460 -0.319 0.000 1.281 267 Y HN -0.318 nan 8.280 nan 0.000 0.488 268 G N 0.023 108.878 108.800 0.092 0.000 2.418 268 G HA2 0.279 4.235 3.960 -0.007 0.000 0.217 268 G HA3 0.279 4.235 3.960 -0.007 0.000 0.217 268 G C 0.394 175.444 174.900 0.250 0.000 1.158 268 G CA 0.961 46.120 45.100 0.098 0.000 0.771 268 G HN 0.941 nan 8.290 nan 0.000 0.545 269 G N -1.772 107.224 108.800 0.327 0.000 2.677 269 G HA2 0.533 4.489 3.960 -0.007 0.000 0.291 269 G HA3 0.533 4.489 3.960 -0.007 0.000 0.291 269 G C -1.749 173.386 174.900 0.392 0.000 1.435 269 G CA -0.682 44.638 45.100 0.365 0.000 0.826 269 G HN 0.312 nan 8.290 nan 0.000 0.491 270 M N 1.288 121.089 119.600 0.334 0.000 2.271 270 M HA 0.383 4.859 4.480 -0.007 0.000 0.285 270 M C -0.008 176.322 176.300 0.050 0.000 1.059 270 M CA -0.852 54.553 55.300 0.175 0.000 0.940 270 M CB 2.002 34.723 32.600 0.202 0.000 1.636 270 M HN 0.537 nan 8.290 nan 0.000 0.460 271 E N 2.441 122.648 120.200 0.011 0.000 2.424 271 E HA 0.082 4.428 4.350 -0.007 0.000 0.237 271 E C -1.098 175.410 176.600 -0.152 0.000 1.381 271 E CA -0.022 56.377 56.400 -0.002 0.000 1.587 271 E CB -1.112 28.586 29.700 -0.003 0.000 1.398 271 E HN 0.820 nan 8.360 nan 0.000 0.439 272 N N 3.453 122.018 118.700 -0.225 0.000 2.454 272 N HA 0.050 4.786 4.740 -0.007 0.000 0.260 272 N C -2.371 172.964 175.510 -0.292 0.000 1.218 272 N CA -0.899 51.962 53.050 -0.314 0.000 0.904 272 N CB 0.405 38.600 38.487 -0.486 0.000 1.065 272 N HN 0.222 nan 8.380 nan 0.000 0.462 273 P HA -0.023 nan 4.420 nan 0.000 0.268 273 P C 0.105 177.273 177.300 -0.220 0.000 1.204 273 P CA -0.112 62.688 63.100 -0.501 0.000 0.768 273 P CB 0.574 31.848 31.700 -0.709 0.000 0.842 274 C N 0.785 120.009 119.300 -0.126 0.000 5.421 274 C HA -0.200 4.256 4.460 -0.007 0.000 0.284 274 C C 0.512 175.461 174.990 -0.069 0.000 1.996 274 C CA 0.698 59.726 59.018 0.017 0.000 1.808 274 C CB -2.516 25.265 27.740 0.068 0.000 2.619 274 C HN 0.661 nan 8.230 nan 0.000 0.505 275 L N 1.028 122.170 121.223 -0.135 0.000 2.440 275 L HA 0.425 4.760 4.340 -0.007 0.000 0.261 275 L C 0.101 176.943 176.870 -0.046 0.000 1.382 275 L CA 0.406 55.188 54.840 -0.097 0.000 0.871 275 L CB 0.567 42.617 42.059 -0.014 0.000 1.052 275 L HN 0.176 nan 8.230 nan 0.000 0.509 276 T N 3.343 117.783 114.554 -0.191 0.000 2.902 276 T HA 0.248 4.594 4.350 -0.007 0.000 0.301 276 T C -0.181 174.596 174.700 0.128 0.000 1.012 276 T CA 0.753 62.824 62.100 -0.049 0.000 1.151 276 T CB -0.109 68.716 68.868 -0.071 0.000 0.946 276 T HN 0.135 nan 8.240 nan 0.000 0.542 277 F N 3.502 123.335 119.950 -0.196 0.000 2.404 277 F HA 0.545 5.068 4.527 -0.007 0.000 0.339 277 F C 0.518 176.125 175.800 -0.321 0.000 1.105 277 F CA -1.459 56.317 58.000 -0.373 0.000 1.087 277 F CB 0.981 39.638 39.000 -0.571 0.000 1.143 277 F HN 0.294 nan 8.300 nan 0.000 0.491 278 V N -0.375 119.401 119.914 -0.230 0.000 2.962 278 V HA 0.650 4.766 4.120 -0.007 0.000 0.313 278 V C -0.278 175.773 176.094 -0.071 0.000 1.099 278 V CA -0.875 61.376 62.300 -0.082 0.000 0.971 278 V CB 1.405 33.162 31.823 -0.111 0.000 1.028 278 V HN 0.720 nan 8.190 nan 0.000 0.430 279 T N 3.158 117.799 114.554 0.143 0.000 2.919 279 T HA 0.387 4.733 4.350 -0.007 0.000 0.302 279 T C -1.098 173.682 174.700 0.134 0.000 1.031 279 T CA -0.781 61.418 62.100 0.164 0.000 1.127 279 T CB 1.199 70.175 68.868 0.180 0.000 0.952 279 T HN 0.849 nan 8.240 nan 0.000 0.540 280 P HA -0.035 nan 4.420 nan 0.000 0.230 280 P C 1.300 178.680 177.300 0.132 0.000 1.158 280 P CA 0.840 64.006 63.100 0.109 0.000 0.769 280 P CB -0.391 31.341 31.700 0.053 0.000 0.807 281 T N -3.088 111.556 114.554 0.150 0.000 3.155 281 T HA -0.015 4.331 4.350 -0.007 0.000 0.264 281 T C 1.682 176.500 174.700 0.197 0.000 1.160 281 T CA 0.450 62.660 62.100 0.183 0.000 1.075 281 T CB -1.111 67.927 68.868 0.284 0.000 0.921 281 T HN 0.086 nan 8.240 nan 0.000 0.533 282 L N -0.081 121.273 121.223 0.218 0.000 2.478 282 L HA 0.282 4.618 4.340 -0.007 0.000 0.223 282 L C 1.038 178.012 176.870 0.173 0.000 1.140 282 L CA 0.346 55.339 54.840 0.255 0.000 0.842 282 L CB -0.360 41.951 42.059 0.421 0.000 0.953 282 L HN 0.317 nan 8.230 nan 0.000 0.452 283 L N 0.732 122.022 121.223 0.113 0.000 2.437 283 L HA 0.143 4.479 4.340 -0.007 0.000 0.243 283 L C 1.678 178.560 176.870 0.020 0.000 1.346 283 L CA -0.427 54.422 54.840 0.014 0.000 1.233 283 L CB -0.013 42.048 42.059 0.003 0.000 1.436 283 L HN 0.077 nan 8.230 nan 0.000 0.416 284 A N 0.875 123.713 122.820 0.031 0.000 2.066 284 A HA 0.195 4.511 4.320 -0.007 0.000 0.218 284 A C 1.960 179.552 177.584 0.015 0.000 1.157 284 A CA 1.031 53.082 52.037 0.023 0.000 0.670 284 A CB -0.186 18.830 19.000 0.026 0.000 0.804 284 A HN 0.794 nan 8.150 nan 0.000 0.453 285 G N -0.279 108.536 108.800 0.025 0.000 2.195 285 G HA2 -0.272 3.684 3.960 -0.007 0.000 0.246 285 G HA3 -0.272 3.684 3.960 -0.007 0.000 0.246 285 G C 0.231 175.203 174.900 0.120 0.000 0.984 285 G CA 0.918 46.040 45.100 0.037 0.000 0.633 285 G HN 0.963 nan 8.290 nan 0.000 0.525 286 D N -0.399 120.070 120.400 0.115 0.000 2.582 286 D HA 0.240 4.876 4.640 -0.007 0.000 0.246 286 D C 0.979 177.337 176.300 0.097 0.000 1.334 286 D CA 0.309 54.394 54.000 0.142 0.000 0.805 286 D CB -0.465 40.370 40.800 0.059 0.000 1.087 286 D HN 0.493 nan 8.370 nan 0.000 0.499 287 K N -0.145 120.295 120.400 0.068 0.000 3.349 287 K HA -0.244 4.072 4.320 -0.007 0.000 0.310 287 K C 1.193 177.847 176.600 0.090 0.000 1.267 287 K CA 1.113 57.426 56.287 0.043 0.000 0.920 287 K CB -2.340 30.154 32.500 -0.010 0.000 1.240 287 K HN 0.346 nan 8.250 nan 0.000 0.453 288 S N 0.385 116.120 115.700 0.058 0.000 2.447 288 S HA -0.050 4.416 4.470 -0.007 0.000 0.233 288 S C 1.317 175.992 174.600 0.125 0.000 1.006 288 S CA 0.723 58.944 58.200 0.036 0.000 0.957 288 S CB -0.080 63.036 63.200 -0.139 0.000 0.773 288 S HN 0.419 nan 8.310 nan 0.000 0.507 289 L N 2.504 123.816 121.223 0.149 0.000 2.791 289 L HA 0.290 4.626 4.340 -0.007 0.000 0.239 289 L C 1.859 178.884 176.870 0.258 0.000 1.203 289 L CA 0.189 55.149 54.840 0.200 0.000 1.002 289 L CB -0.215 41.954 42.059 0.183 0.000 1.295 289 L HN 0.414 nan 8.230 nan 0.000 0.504 290 S N -0.902 114.965 115.700 0.277 0.000 2.555 290 S HA -0.126 4.340 4.470 -0.007 0.000 0.230 290 S C 1.720 176.489 174.600 0.281 0.000 0.978 290 S CA 0.554 58.938 58.200 0.307 0.000 0.934 290 S CB -0.446 62.936 63.200 0.304 0.000 0.766 290 S HN 0.661 nan 8.310 nan 0.000 0.533 291 N N 2.176 121.042 118.700 0.276 0.000 2.289 291 N HA -0.114 4.622 4.740 -0.007 0.000 0.184 291 N C 1.503 177.148 175.510 0.225 0.000 1.016 291 N CA 1.367 54.566 53.050 0.248 0.000 0.872 291 N CB -0.785 37.835 38.487 0.222 0.000 0.973 291 N HN 0.407 nan 8.380 nan 0.000 0.433 292 V N 1.768 121.804 119.914 0.204 0.000 2.343 292 V HA -0.190 3.926 4.120 -0.007 0.000 0.247 292 V C 2.589 178.819 176.094 0.226 0.000 1.051 292 V CA 1.077 63.490 62.300 0.188 0.000 1.036 292 V CB -0.426 31.487 31.823 0.150 0.000 0.654 292 V HN 0.229 nan 8.190 nan 0.000 0.451 293 I N 0.786 121.473 120.570 0.195 0.000 2.226 293 I HA -0.185 3.981 4.170 -0.007 0.000 0.245 293 I C 2.732 178.964 176.117 0.191 0.000 1.100 293 I CA 1.867 63.270 61.300 0.170 0.000 1.374 293 I CB -1.806 36.277 38.000 0.137 0.000 1.057 293 I HN 0.308 nan 8.210 nan 0.000 0.413 294 A N 0.183 123.122 122.820 0.197 0.000 1.908 294 A HA -0.286 4.030 4.320 -0.007 0.000 0.218 294 A C 2.319 180.015 177.584 0.185 0.000 1.181 294 A CA 2.118 54.256 52.037 0.168 0.000 0.627 294 A CB -1.126 17.981 19.000 0.177 0.000 0.818 294 A HN 0.553 nan 8.150 nan 0.000 0.445 295 H N -0.388 118.763 119.070 0.135 0.000 2.293 295 H HA -0.095 4.456 4.556 -0.007 0.000 0.300 295 H C 2.034 177.460 175.328 0.162 0.000 1.082 295 H CA 1.890 58.011 56.048 0.122 0.000 1.308 295 H CB 0.095 29.950 29.762 0.154 0.000 1.375 295 H HN 0.369 nan 8.280 nan 0.000 0.495 296 E N 0.502 120.940 120.200 0.396 0.000 2.077 296 E HA -0.148 4.198 4.350 -0.007 0.000 0.193 296 E C 2.559 179.357 176.600 0.331 0.000 0.989 296 E CA 1.029 57.675 56.400 0.411 0.000 0.800 296 E CB -0.320 29.605 29.700 0.376 0.000 0.746 296 E HN 0.600 nan 8.360 nan 0.000 0.452 297 I N 1.175 121.880 120.570 0.225 0.000 2.151 297 I HA -0.302 3.864 4.170 -0.007 0.000 0.243 297 I C 2.290 178.592 176.117 0.308 0.000 1.080 297 I CA 1.198 62.553 61.300 0.091 0.000 1.339 297 I CB -0.196 37.747 38.000 -0.095 0.000 1.039 297 I HN -0.020 nan 8.210 nan 0.000 0.409 298 S N -0.712 115.128 115.700 0.234 0.000 2.382 298 S HA -0.204 4.262 4.470 -0.007 0.000 0.228 298 S C 1.908 176.698 174.600 0.318 0.000 1.027 298 S CA 0.927 59.293 58.200 0.277 0.000 0.991 298 S CB -0.497 62.727 63.200 0.040 0.000 0.823 298 S HN 0.437 nan 8.310 nan 0.000 0.469 299 H N 1.661 120.828 119.070 0.162 0.000 2.492 299 H HA -0.000 4.551 4.556 -0.007 0.000 0.296 299 H C 2.178 177.554 175.328 0.079 0.000 1.095 299 H CA 1.108 57.221 56.048 0.109 0.000 1.281 299 H CB -0.447 29.352 29.762 0.063 0.000 1.374 299 H HN 0.312 nan 8.280 nan 0.000 0.545 300 S N -0.526 115.284 115.700 0.184 0.000 2.465 300 S HA -0.148 4.318 4.470 -0.007 0.000 0.241 300 S C 1.655 176.133 174.600 -0.202 0.000 1.000 300 S CA 0.717 58.816 58.200 -0.168 0.000 0.964 300 S CB -0.007 63.025 63.200 -0.281 0.000 0.763 300 S HN 0.553 nan 8.310 nan 0.000 0.512 301 W N 1.071 122.491 121.300 0.199 0.000 3.103 301 W HA 0.147 4.803 4.660 -0.008 0.000 0.258 301 W C 0.609 177.175 176.519 0.078 0.000 1.001 301 W CA 0.297 57.718 57.345 0.127 0.000 1.940 301 W CB -1.010 28.506 29.460 0.094 0.000 1.116 301 W HN 0.149 nan 8.180 nan 0.000 0.600 302 T N -0.469 114.302 114.554 0.361 0.000 2.794 302 T HA 0.586 4.932 4.350 -0.007 0.000 0.304 302 T C 0.642 175.508 174.700 0.275 0.000 0.973 302 T CA 0.530 62.774 62.100 0.238 0.000 0.972 302 T CB 0.995 70.008 68.868 0.240 0.000 0.952 302 T HN 0.395 nan 8.240 nan 0.000 0.509 303 G N 4.360 113.278 108.800 0.196 0.000 3.131 303 G HA2 -0.248 3.708 3.960 -0.007 0.000 0.198 303 G HA3 -0.248 3.708 3.960 -0.007 0.000 0.198 303 G C 0.945 175.931 174.900 0.142 0.000 1.435 303 G CA -0.123 45.110 45.100 0.221 0.000 1.016 303 G HN 0.539 nan 8.290 nan 0.000 0.499 304 N N 0.527 119.289 118.700 0.103 0.000 2.395 304 N HA 0.319 5.055 4.740 -0.007 0.000 0.175 304 N C 2.086 177.718 175.510 0.203 0.000 1.029 304 N CA 0.889 53.962 53.050 0.038 0.000 0.897 304 N CB 0.145 38.493 38.487 -0.232 0.000 0.991 304 N HN 0.476 nan 8.380 nan 0.000 0.441 305 L N -0.283 121.013 121.223 0.122 0.000 2.356 305 L HA 0.233 4.569 4.340 -0.007 0.000 0.193 305 L C -0.023 176.764 176.870 -0.138 0.000 1.087 305 L CA 0.382 55.180 54.840 -0.071 0.000 0.817 305 L CB 0.302 42.243 42.059 -0.196 0.000 1.035 305 L HN -0.168 nan 8.230 nan 0.000 0.482 306 V N 0.847 120.693 119.914 -0.112 0.000 2.364 306 V HA 0.260 4.376 4.120 -0.007 0.000 0.272 306 V C -0.260 175.783 176.094 -0.084 0.000 1.036 306 V CA -0.226 61.976 62.300 -0.163 0.000 0.880 306 V CB 1.082 32.705 31.823 -0.334 0.000 0.991 306 V HN 0.222 nan 8.190 nan 0.000 0.460 307 T N 4.670 119.176 114.554 -0.080 0.000 2.856 307 T HA 0.340 4.686 4.350 -0.007 0.000 0.283 307 T C 0.058 174.698 174.700 -0.101 0.000 1.008 307 T CA -0.726 61.356 62.100 -0.031 0.000 0.997 307 T CB 0.990 69.868 68.868 0.017 0.000 0.992 307 T HN 0.860 nan 8.240 nan 0.000 0.454 308 N N 2.140 120.776 118.700 -0.106 0.000 2.454 308 N HA 0.048 4.784 4.740 -0.007 0.000 0.260 308 N C 0.903 176.281 175.510 -0.219 0.000 1.218 308 N CA -0.527 52.429 53.050 -0.157 0.000 0.904 308 N CB 1.296 39.722 38.487 -0.101 0.000 1.065 308 N HN 0.577 nan 8.380 nan 0.000 0.462 309 K N 1.213 121.510 120.400 -0.171 0.000 2.103 309 K HA -0.083 4.233 4.320 -0.007 0.000 0.204 309 K C 0.522 177.016 176.600 -0.177 0.000 1.052 309 K CA 1.242 57.435 56.287 -0.156 0.000 0.945 309 K CB 0.086 32.508 32.500 -0.130 0.000 0.722 309 K HN 0.857 nan 8.250 nan 0.000 0.443 310 T N -4.940 109.547 114.554 -0.112 0.000 2.838 310 T HA 0.219 4.565 4.350 -0.007 0.000 0.292 310 T C 0.072 174.637 174.700 -0.226 0.000 1.113 310 T CA -0.923 61.058 62.100 -0.197 0.000 1.008 310 T CB 0.267 69.155 68.868 0.034 0.000 1.259 310 T HN 0.277 nan 8.240 nan 0.000 0.520 311 W N 0.206 121.535 121.300 0.048 0.000 2.699 311 W HA 0.119 4.773 4.660 -0.009 0.000 0.249 311 W C 1.350 177.881 176.519 0.020 0.000 1.280 311 W CA 0.035 57.379 57.345 -0.001 0.000 1.345 311 W CB -0.172 29.219 29.460 -0.115 0.000 1.128 311 W HN 0.708 nan 8.180 nan 0.000 0.642 312 D N -1.183 119.288 120.400 0.117 0.000 2.221 312 D HA -0.154 4.482 4.640 -0.007 0.000 0.204 312 D C 1.358 177.568 176.300 -0.149 0.000 0.982 312 D CA 1.302 55.261 54.000 -0.068 0.000 0.857 312 D CB -0.351 40.294 40.800 -0.257 0.000 0.934 312 D HN 0.328 nan 8.370 nan 0.000 0.475 313 H N -1.078 118.129 119.070 0.227 0.000 2.487 313 H HA 0.073 4.626 4.556 -0.006 0.000 0.290 313 H C 1.123 176.525 175.328 0.124 0.000 1.081 313 H CA -0.391 55.771 56.048 0.190 0.000 1.116 313 H CB -0.210 29.581 29.762 0.048 0.000 1.560 313 H HN 0.075 nan 8.280 nan 0.000 0.548 314 F N 2.330 122.379 119.950 0.166 0.000 2.154 314 F HA -0.272 4.251 4.527 -0.007 0.000 0.301 314 F C 2.388 178.241 175.800 0.088 0.000 1.087 314 F CA 1.354 59.450 58.000 0.160 0.000 1.274 314 F CB -0.268 38.878 39.000 0.245 0.000 1.009 314 F HN 0.381 nan 8.300 nan 0.000 0.485 315 W N 0.806 122.117 121.300 0.018 0.000 2.364 315 W HA -0.222 4.434 4.660 -0.007 0.000 0.281 315 W C 1.553 178.008 176.519 -0.106 0.000 1.219 315 W CA 1.104 58.376 57.345 -0.122 0.000 1.220 315 W CB -1.503 27.930 29.460 -0.045 0.000 1.127 315 W HN 0.152 nan 8.180 nan 0.000 0.556 316 L N 1.481 122.028 121.223 -1.126 0.000 2.012 316 L HA -0.295 4.041 4.340 -0.007 0.000 0.210 316 L C 2.607 179.294 176.870 -0.306 0.000 1.073 316 L CA 2.038 56.314 54.840 -0.940 0.000 0.748 316 L CB -1.217 40.427 42.059 -0.692 0.000 0.891 316 L HN -0.028 nan 8.230 nan 0.000 0.431 317 N N -0.319 118.233 118.700 -0.246 0.000 2.025 317 N HA -0.188 4.548 4.740 -0.007 0.000 0.194 317 N C 1.841 177.291 175.510 -0.100 0.000 1.044 317 N CA 1.399 54.390 53.050 -0.098 0.000 0.851 317 N CB -0.151 38.277 38.487 -0.099 0.000 1.036 317 N HN 0.284 nan 8.380 nan 0.000 0.422 318 E N -0.462 119.520 120.200 -0.364 0.000 2.086 318 E HA 0.085 4.431 4.350 -0.007 0.000 0.190 318 E C 2.111 178.649 176.600 -0.104 0.000 0.975 318 E CA 0.748 56.914 56.400 -0.391 0.000 0.813 318 E CB -0.775 28.264 29.700 -1.102 0.000 0.768 318 E HN 0.388 nan 8.360 nan 0.000 0.457 319 G N 1.025 109.819 108.800 -0.010 0.000 2.446 319 G HA2 -0.292 3.664 3.960 -0.007 0.000 0.217 319 G HA3 -0.292 3.664 3.960 -0.007 0.000 0.217 319 G C 1.289 176.272 174.900 0.138 0.000 1.168 319 G CA 1.288 46.487 45.100 0.166 0.000 0.771 319 G HN 0.320 nan 8.290 nan 0.000 0.551 320 H N -0.262 118.857 119.070 0.081 0.000 2.423 320 H HA 0.034 4.586 4.556 -0.007 0.000 0.297 320 H C 2.908 178.347 175.328 0.185 0.000 1.075 320 H CA 1.688 57.833 56.048 0.161 0.000 1.342 320 H CB -0.088 29.728 29.762 0.091 0.000 1.395 320 H HN 0.294 nan 8.280 nan 0.000 0.530 321 T N -0.320 114.297 114.554 0.104 0.000 2.777 321 T HA -0.104 4.241 4.350 -0.007 0.000 0.266 321 T C 2.264 176.942 174.700 -0.038 0.000 1.040 321 T CA 1.159 63.161 62.100 -0.163 0.000 1.141 321 T CB -0.310 68.073 68.868 -0.809 0.000 0.868 321 T HN 0.094 nan 8.240 nan 0.000 0.444 322 V N 0.536 120.547 119.914 0.163 0.000 2.343 322 V HA -0.170 3.946 4.120 -0.007 0.000 0.247 322 V C 2.002 178.283 176.094 0.311 0.000 1.051 322 V CA 1.553 64.023 62.300 0.284 0.000 1.036 322 V CB -0.727 31.292 31.823 0.327 0.000 0.654 322 V HN 0.507 nan 8.190 nan 0.000 0.451 323 Y N 0.304 120.836 120.300 0.388 0.000 2.181 323 Y HA -0.201 4.345 4.550 -0.007 0.000 0.288 323 Y C 2.216 178.341 175.900 0.375 0.000 1.146 323 Y CA 1.679 60.070 58.100 0.485 0.000 1.164 323 Y CB -0.121 38.568 38.460 0.380 0.000 0.982 323 Y HN 0.128 nan 8.280 nan 0.000 0.515 324 L N 0.031 121.471 121.223 0.360 0.000 2.072 324 L HA -0.183 4.153 4.340 -0.007 0.000 0.205 324 L C 2.564 179.512 176.870 0.131 0.000 1.079 324 L CA 1.713 56.691 54.840 0.231 0.000 0.752 324 L CB -0.702 41.462 42.059 0.174 0.000 0.906 324 L HN 0.303 nan 8.230 nan 0.000 0.436 325 E N 0.799 121.062 120.200 0.106 0.000 2.108 325 E HA -0.308 4.038 4.350 -0.007 0.000 0.203 325 E C 2.264 178.908 176.600 0.075 0.000 1.022 325 E CA 1.744 58.207 56.400 0.105 0.000 0.823 325 E CB -0.001 29.794 29.700 0.157 0.000 0.744 325 E HN 0.405 nan 8.360 nan 0.000 0.456 326 R N -0.969 119.526 120.500 -0.008 0.000 2.148 326 R HA -0.054 4.282 4.340 -0.007 0.000 0.223 326 R C 2.484 178.720 176.300 -0.107 0.000 1.088 326 R CA 0.914 56.947 56.100 -0.111 0.000 0.985 326 R CB -0.206 29.923 30.300 -0.284 0.000 0.880 326 R HN 0.374 nan 8.270 nan 0.000 0.451 327 H N 0.588 119.627 119.070 -0.052 0.000 2.395 327 H HA -0.003 4.549 4.556 -0.007 0.000 0.299 327 H C 2.155 177.495 175.328 0.021 0.000 1.070 327 H CA 1.207 57.239 56.048 -0.026 0.000 1.356 327 H CB 0.075 29.799 29.762 -0.063 0.000 1.401 327 H HN 0.148 nan 8.280 nan 0.000 0.524 328 I N -0.111 120.544 120.570 0.143 0.000 2.179 328 I HA -0.308 3.858 4.170 -0.007 0.000 0.242 328 I C 2.619 178.802 176.117 0.111 0.000 1.088 328 I CA 0.963 62.318 61.300 0.092 0.000 1.357 328 I CB -0.260 37.786 38.000 0.077 0.000 1.051 328 I HN 0.218 nan 8.210 nan 0.000 0.409 329 C N 0.784 120.197 119.300 0.189 0.000 2.435 329 C HA -0.073 4.382 4.460 -0.007 0.000 0.279 329 C C 2.927 178.149 174.990 0.387 0.000 1.321 329 C CA 0.999 60.236 59.018 0.366 0.000 1.752 329 C CB -1.692 26.309 27.740 0.434 0.000 1.959 329 C HN 0.680 nan 8.230 nan 0.000 0.500 330 G N -0.222 108.726 108.800 0.247 0.000 2.408 330 G HA2 -0.148 3.808 3.960 -0.007 0.000 0.217 330 G HA3 -0.148 3.808 3.960 -0.007 0.000 0.217 330 G C 1.877 176.872 174.900 0.158 0.000 1.150 330 G CA 0.240 45.481 45.100 0.234 0.000 0.776 330 G HN 0.444 nan 8.290 nan 0.000 0.542 331 R N -0.191 120.369 120.500 0.101 0.000 2.075 331 R HA 0.108 4.443 4.340 -0.007 0.000 0.232 331 R C 2.631 178.879 176.300 -0.087 0.000 1.126 331 R CA 0.679 56.794 56.100 0.025 0.000 0.963 331 R CB -0.607 29.700 30.300 0.012 0.000 0.858 331 R HN 0.372 nan 8.270 nan 0.000 0.435 332 L N -0.842 120.249 121.223 -0.220 0.000 2.056 332 L HA -0.114 4.222 4.340 -0.007 0.000 0.207 332 L C 1.293 177.722 176.870 -0.734 0.000 1.078 332 L CA 1.369 55.835 54.840 -0.623 0.000 0.749 332 L CB -0.094 41.292 42.059 -1.122 0.000 0.901 332 L HN 0.110 nan 8.230 nan 0.000 0.433 333 F N -1.258 118.700 119.950 0.013 0.000 2.817 333 F HA 0.466 4.989 4.527 -0.007 0.000 0.333 333 F C 0.900 176.708 175.800 0.013 0.000 1.085 333 F CA 0.038 57.992 58.000 -0.077 0.000 1.170 333 F CB 0.463 39.257 39.000 -0.344 0.000 1.066 333 F HN -0.017 nan 8.300 nan 0.000 0.564 334 G N 0.966 109.898 108.800 0.220 0.000 2.576 334 G HA2 -0.131 3.825 3.960 -0.007 0.000 0.686 334 G HA3 -0.131 3.825 3.960 -0.007 0.000 0.686 334 G C 0.077 175.124 174.900 0.244 0.000 1.242 334 G CA -0.307 44.907 45.100 0.189 0.000 0.819 334 G HN 0.072 nan 8.290 nan 0.000 0.655 335 E N 0.324 120.638 120.200 0.189 0.000 2.110 335 E HA -0.064 4.282 4.350 -0.007 0.000 0.193 335 E C 2.286 179.022 176.600 0.227 0.000 0.988 335 E CA 2.155 58.682 56.400 0.212 0.000 0.804 335 E CB -0.108 29.688 29.700 0.160 0.000 0.745 335 E HN 0.601 nan 8.360 nan 0.000 0.458 336 K N -0.820 119.682 120.400 0.170 0.000 2.147 336 K HA -0.137 4.179 4.320 -0.007 0.000 0.205 336 K C 1.908 178.680 176.600 0.287 0.000 1.049 336 K CA 1.194 57.584 56.287 0.172 0.000 0.936 336 K CB -0.274 32.301 32.500 0.125 0.000 0.722 336 K HN 0.175 nan 8.250 nan 0.000 0.446 337 F N 1.856 121.888 119.950 0.136 0.000 2.163 337 F HA -0.063 4.460 4.527 -0.006 0.000 0.297 337 F C 2.419 178.333 175.800 0.191 0.000 1.094 337 F CA 1.069 59.144 58.000 0.125 0.000 1.290 337 F CB -0.082 38.951 39.000 0.056 0.000 1.017 337 F HN -0.166 nan 8.300 nan 0.000 0.483 338 R N -0.584 120.007 120.500 0.152 0.000 2.096 338 R HA -0.216 4.120 4.340 -0.007 0.000 0.240 338 R C 2.393 178.687 176.300 -0.010 0.000 1.139 338 R CA 2.149 58.252 56.100 0.005 0.000 0.952 338 R CB -0.723 29.613 30.300 0.060 0.000 0.854 338 R HN 0.437 nan 8.270 nan 0.000 0.436 339 H N -1.195 117.912 119.070 0.062 0.000 2.353 339 H HA -0.167 4.385 4.556 -0.007 0.000 0.300 339 H C 1.975 177.371 175.328 0.113 0.000 1.090 339 H CA 1.643 57.779 56.048 0.148 0.000 1.327 339 H CB -0.212 29.697 29.762 0.244 0.000 1.383 339 H HN 0.269 nan 8.280 nan 0.000 0.508 340 F N 2.253 122.222 119.950 0.033 0.000 2.095 340 F HA -0.229 4.294 4.527 -0.006 0.000 0.298 340 F C 1.885 177.557 175.800 -0.213 0.000 1.104 340 F CA 1.777 59.729 58.000 -0.080 0.000 1.232 340 F CB -0.345 38.591 39.000 -0.107 0.000 0.987 340 F HN 0.044 nan 8.300 nan 0.000 0.475 341 N N 0.118 118.637 118.700 -0.302 0.000 2.142 341 N HA -0.106 4.630 4.740 -0.007 0.000 0.186 341 N C 2.023 177.277 175.510 -0.428 0.000 1.023 341 N CA 1.029 53.818 53.050 -0.435 0.000 0.852 341 N CB -0.390 37.829 38.487 -0.447 0.000 0.998 341 N HN 0.390 nan 8.380 nan 0.000 0.424 342 A N 1.008 123.600 122.820 -0.381 0.000 1.883 342 A HA -0.132 4.184 4.320 -0.007 0.000 0.217 342 A C 2.114 179.599 177.584 -0.164 0.000 1.186 342 A CA 1.138 52.975 52.037 -0.333 0.000 0.624 342 A CB -0.754 18.079 19.000 -0.278 0.000 0.822 342 A HN 0.272 nan 8.150 nan 0.000 0.444 343 L N 0.076 121.134 121.223 -0.274 0.000 2.093 343 L HA 0.036 4.372 4.340 -0.007 0.000 0.208 343 L C 2.384 179.040 176.870 -0.356 0.000 1.085 343 L CA 2.172 56.671 54.840 -0.569 0.000 0.755 343 L CB -1.095 40.700 42.059 -0.440 0.000 0.904 343 L HN 0.304 nan 8.230 nan 0.000 0.435 344 G N -0.766 107.789 108.800 -0.408 0.000 2.476 344 G HA2 -0.282 3.674 3.960 -0.007 0.000 0.218 344 G HA3 -0.282 3.674 3.960 -0.007 0.000 0.218 344 G C 1.538 176.317 174.900 -0.202 0.000 1.164 344 G CA 0.673 45.565 45.100 -0.347 0.000 0.768 344 G HN 0.589 nan 8.290 nan 0.000 0.560 345 G N -0.214 108.467 108.800 -0.198 0.000 2.442 345 G HA2 -0.268 3.688 3.960 -0.007 0.000 0.219 345 G HA3 -0.268 3.688 3.960 -0.007 0.000 0.219 345 G C 1.605 176.509 174.900 0.006 0.000 1.141 345 G CA 0.908 45.940 45.100 -0.114 0.000 0.763 345 G HN 0.448 nan 8.290 nan 0.000 0.554 346 W N 1.952 123.178 121.300 -0.123 0.000 2.338 346 W HA -0.109 4.548 4.660 -0.005 0.000 0.304 346 W C 2.274 178.733 176.519 -0.099 0.000 1.212 346 W CA 1.650 58.948 57.345 -0.078 0.000 1.264 346 W CB -0.503 28.843 29.460 -0.191 0.000 1.142 346 W HN 0.230 nan 8.180 nan 0.000 0.512 347 G N 0.420 109.236 108.800 0.026 0.000 2.422 347 G HA2 -0.283 3.673 3.960 -0.007 0.000 0.218 347 G HA3 -0.283 3.673 3.960 -0.007 0.000 0.218 347 G C 1.369 176.200 174.900 -0.116 0.000 1.146 347 G CA 0.916 45.988 45.100 -0.047 0.000 0.769 347 G HN 0.210 nan 8.290 nan 0.000 0.547 348 E N 0.024 120.157 120.200 -0.113 0.000 2.106 348 E HA -0.061 4.285 4.350 -0.007 0.000 0.192 348 E C 2.478 178.996 176.600 -0.137 0.000 0.984 348 E CA 0.426 56.761 56.400 -0.108 0.000 0.806 348 E CB -0.381 29.264 29.700 -0.091 0.000 0.750 348 E HN 0.389 nan 8.360 nan 0.000 0.458 349 L N 1.690 122.800 121.223 -0.189 0.000 2.017 349 L HA -0.219 4.117 4.340 -0.007 0.000 0.208 349 L C 2.201 178.887 176.870 -0.306 0.000 1.073 349 L CA 1.801 56.487 54.840 -0.256 0.000 0.745 349 L CB -0.520 41.304 42.059 -0.392 0.000 0.894 349 L HN 0.060 nan 8.230 nan 0.000 0.432 350 Q N -0.641 118.929 119.800 -0.383 0.000 2.061 350 Q HA -0.236 4.100 4.340 -0.007 0.000 0.204 350 Q C 1.982 177.884 176.000 -0.163 0.000 0.984 350 Q CA 1.801 57.440 55.803 -0.274 0.000 0.846 350 Q CB -0.377 28.244 28.738 -0.195 0.000 0.902 350 Q HN 0.575 nan 8.270 nan 0.000 0.421 351 N N 0.242 118.857 118.700 -0.143 0.000 2.069 351 N HA -0.126 4.609 4.740 -0.007 0.000 0.191 351 N C 1.856 177.286 175.510 -0.132 0.000 1.031 351 N CA 1.527 54.505 53.050 -0.120 0.000 0.852 351 N CB -0.451 37.973 38.487 -0.105 0.000 1.018 351 N HN 0.080 nan 8.380 nan 0.000 0.423 352 S N 0.203 115.829 115.700 -0.124 0.000 2.368 352 S HA -0.036 4.430 4.470 -0.007 0.000 0.225 352 S C 2.226 176.807 174.600 -0.031 0.000 1.030 352 S CA 0.700 58.833 58.200 -0.112 0.000 0.999 352 S CB -0.261 62.936 63.200 -0.006 0.000 0.844 352 S HN 0.095 nan 8.310 nan 0.000 0.459 353 V N 1.684 121.588 119.914 -0.017 0.000 2.427 353 V HA -0.142 3.974 4.120 -0.007 0.000 0.248 353 V C 2.372 178.469 176.094 0.004 0.000 1.051 353 V CA 1.570 63.885 62.300 0.025 0.000 1.048 353 V CB -0.457 31.332 31.823 -0.057 0.000 0.666 353 V HN 0.385 nan 8.190 nan 0.000 0.456 354 K N -0.396 119.972 120.400 -0.054 0.000 2.057 354 K HA -0.151 4.164 4.320 -0.007 0.000 0.206 354 K C 2.266 178.823 176.600 -0.072 0.000 1.050 354 K CA 1.808 58.061 56.287 -0.057 0.000 0.935 354 K CB -0.242 32.215 32.500 -0.073 0.000 0.715 354 K HN 0.480 nan 8.250 nan 0.000 0.439 355 T N 0.505 114.976 114.554 -0.138 0.000 2.674 355 T HA -0.120 4.225 4.350 -0.007 0.000 0.265 355 T C 1.493 176.069 174.700 -0.207 0.000 1.039 355 T CA 1.399 63.365 62.100 -0.223 0.000 1.150 355 T CB -0.260 68.378 68.868 -0.383 0.000 0.864 355 T HN 0.093 nan 8.240 nan 0.000 0.427 356 F N 1.254 121.127 119.950 -0.129 0.000 2.293 356 F HA 0.339 4.863 4.527 -0.005 0.000 0.297 356 F C 1.770 177.497 175.800 -0.122 0.000 1.089 356 F CA 0.581 58.437 58.000 -0.240 0.000 1.377 356 F CB -0.603 38.205 39.000 -0.321 0.000 1.051 356 F HN 0.382 nan 8.300 nan 0.000 0.511 357 G N 0.322 109.203 108.800 0.135 0.000 2.770 357 G HA2 -0.133 3.823 3.960 -0.007 0.000 0.686 357 G HA3 -0.133 3.823 3.960 -0.007 0.000 0.686 357 G C 0.477 175.437 174.900 0.101 0.000 1.180 357 G CA -0.194 44.965 45.100 0.098 0.000 0.767 357 G HN 0.388 nan 8.290 nan 0.000 0.646 358 E N -0.461 119.766 120.200 0.046 0.000 2.418 358 E HA -0.070 4.276 4.350 -0.007 0.000 0.197 358 E C 1.730 178.340 176.600 0.016 0.000 1.026 358 E CA 1.613 58.025 56.400 0.020 0.000 0.862 358 E CB -0.062 29.633 29.700 -0.008 0.000 0.799 358 E HN 0.921 nan 8.360 nan 0.000 0.518 359 T N -2.725 111.844 114.554 0.025 0.000 3.054 359 T HA 0.048 4.394 4.350 -0.007 0.000 0.255 359 T C 0.236 174.925 174.700 -0.018 0.000 1.035 359 T CA -0.436 61.662 62.100 -0.004 0.000 0.941 359 T CB -0.420 68.435 68.868 -0.022 0.000 1.026 359 T HN 0.243 nan 8.240 nan 0.000 0.533 360 H N 3.371 122.394 119.070 -0.078 0.000 2.886 360 H HA 0.195 4.751 4.556 0.000 0.000 0.329 360 H C -1.290 173.922 175.328 -0.194 0.000 1.044 360 H CA -1.228 54.721 56.048 -0.164 0.000 1.456 360 H CB 1.211 30.873 29.762 -0.166 0.000 1.464 360 H HN -0.053 nan 8.280 nan 0.000 0.573 361 P HA -0.194 nan 4.420 nan 0.000 0.219 361 P C 0.730 178.091 177.300 0.101 0.000 1.146 361 P CA 1.095 64.095 63.100 -0.168 0.000 0.808 361 P CB 0.142 31.681 31.700 -0.268 0.000 0.779 362 F N 0.542 120.508 119.950 0.025 0.000 2.748 362 F HA 0.014 4.540 4.527 -0.003 0.000 0.299 362 F C 2.050 177.682 175.800 -0.280 0.000 1.154 362 F CA 0.867 58.718 58.000 -0.249 0.000 1.446 362 F CB -1.963 36.591 39.000 -0.743 0.000 1.112 362 F HN 0.057 nan 8.300 nan 0.000 0.584 363 T N -3.041 111.519 114.554 0.010 0.000 3.107 363 T HA 0.084 4.430 4.350 -0.007 0.000 0.249 363 T C 0.715 175.426 174.700 0.019 0.000 1.096 363 T CA -0.181 61.937 62.100 0.029 0.000 1.012 363 T CB -0.216 68.683 68.868 0.052 0.000 0.977 363 T HN -0.009 nan 8.240 nan 0.000 0.527 364 K N 0.497 120.919 120.400 0.037 0.000 2.237 364 K HA 0.333 4.649 4.320 -0.007 0.000 0.270 364 K C 0.760 177.364 176.600 0.006 0.000 1.015 364 K CA -0.590 55.711 56.287 0.024 0.000 0.949 364 K CB 1.203 33.744 32.500 0.069 0.000 0.976 364 K HN -0.044 nan 8.250 nan 0.000 0.472 365 L N 2.743 123.920 121.223 -0.077 0.000 2.023 365 L HA -0.034 4.302 4.340 -0.007 0.000 0.205 365 L C 0.260 177.072 176.870 -0.095 0.000 1.073 365 L CA 1.514 56.249 54.840 -0.174 0.000 0.745 365 L CB 0.368 42.159 42.059 -0.447 0.000 0.900 365 L HN 0.305 nan 8.230 nan 0.000 0.435 366 V N 0.958 120.829 119.914 -0.072 0.000 2.406 366 V HA 0.328 4.444 4.120 -0.007 0.000 0.272 366 V C -0.177 176.000 176.094 0.137 0.000 1.043 366 V CA -0.588 61.775 62.300 0.104 0.000 0.915 366 V CB 1.261 33.205 31.823 0.202 0.000 0.988 366 V HN -0.074 nan 8.190 nan 0.000 0.466 367 V N 3.469 123.450 119.914 0.111 0.000 2.628 367 V HA 0.407 4.523 4.120 -0.007 0.000 0.306 367 V C -0.383 175.763 176.094 0.086 0.000 1.045 367 V CA -0.702 61.665 62.300 0.112 0.000 0.905 367 V CB 2.222 34.106 31.823 0.102 0.000 0.997 367 V HN 0.911 nan 8.190 nan 0.000 0.436 368 D N 3.362 123.822 120.400 0.100 0.000 2.380 368 D HA 0.276 4.911 4.640 -0.007 0.000 0.230 368 D C 0.471 176.828 176.300 0.094 0.000 1.154 368 D CA -0.040 54.010 54.000 0.083 0.000 0.859 368 D CB 1.048 41.893 40.800 0.075 0.000 1.045 368 D HN 0.443 nan 8.370 nan 0.000 0.495 369 L N 3.277 124.550 121.223 0.083 0.000 2.627 369 L HA 0.028 4.364 4.340 -0.007 0.000 0.232 369 L C 1.985 178.922 176.870 0.110 0.000 1.150 369 L CA -0.065 54.824 54.840 0.082 0.000 0.917 369 L CB -0.226 41.874 42.059 0.068 0.000 1.104 369 L HN 0.404 nan 8.230 nan 0.000 0.445 370 T N -0.003 114.614 114.554 0.104 0.000 2.594 370 T HA -0.256 4.090 4.350 -0.007 0.000 0.266 370 T C 0.912 175.693 174.700 0.135 0.000 1.070 370 T CA 1.810 63.972 62.100 0.105 0.000 1.166 370 T CB -0.082 68.833 68.868 0.078 0.000 0.862 370 T HN 0.368 nan 8.240 nan 0.000 0.436 371 D N 0.500 120.986 120.400 0.144 0.000 2.788 371 D HA 0.238 4.874 4.640 -0.007 0.000 0.289 371 D C -0.611 175.829 176.300 0.233 0.000 1.340 371 D CA -0.138 53.983 54.000 0.202 0.000 0.831 371 D CB 0.394 41.281 40.800 0.144 0.000 1.103 371 D HN 0.267 nan 8.370 nan 0.000 0.476 372 I N 1.094 121.762 120.570 0.163 0.000 2.404 372 I HA 0.144 4.310 4.170 -0.007 0.000 0.293 372 I C 0.487 176.421 176.117 -0.306 0.000 0.992 372 I CA -0.777 60.521 61.300 -0.004 0.000 1.149 372 I CB 1.701 39.732 38.000 0.051 0.000 1.315 372 I HN -0.151 nan 8.210 nan 0.000 0.446 373 D N 8.626 128.551 120.400 -0.792 0.000 2.401 373 D HA 0.114 4.750 4.640 -0.007 0.000 0.254 373 D C -1.701 174.296 176.300 -0.505 0.000 1.192 373 D CA -1.659 51.684 54.000 -1.095 0.000 0.885 373 D CB 1.666 41.860 40.800 -1.011 0.000 1.147 373 D HN 0.192 nan 8.370 nan 0.000 0.478 374 P HA -0.121 nan 4.420 nan 0.000 0.217 374 P C 0.644 177.740 177.300 -0.340 0.000 1.148 374 P CA 0.841 63.703 63.100 -0.396 0.000 0.828 374 P CB 0.328 31.709 31.700 -0.531 0.000 0.783 375 D N -1.232 118.998 120.400 -0.284 0.000 2.219 375 D HA -0.080 4.556 4.640 -0.007 0.000 0.205 375 D C 1.884 178.131 176.300 -0.089 0.000 0.970 375 D CA 0.887 54.795 54.000 -0.153 0.000 0.851 375 D CB -0.418 40.334 40.800 -0.080 0.000 0.943 375 D HN 0.043 nan 8.370 nan 0.000 0.488 376 V N 0.897 120.722 119.914 -0.147 0.000 2.591 376 V HA -0.064 4.052 4.120 -0.007 0.000 0.249 376 V C 2.342 178.360 176.094 -0.125 0.000 1.053 376 V CA 1.454 63.714 62.300 -0.067 0.000 1.068 376 V CB -0.370 31.427 31.823 -0.043 0.000 0.689 376 V HN 0.153 nan 8.190 nan 0.000 0.462 377 A N -1.362 121.198 122.820 -0.433 0.000 2.123 377 A HA -0.008 4.308 4.320 -0.007 0.000 0.214 377 A C 1.123 178.495 177.584 -0.355 0.000 1.152 377 A CA 0.025 51.499 52.037 -0.938 0.000 0.728 377 A CB -0.466 17.874 19.000 -1.099 0.000 0.814 377 A HN 0.532 nan 8.150 nan 0.000 0.464 378 Y N 2.200 122.365 120.300 -0.225 0.000 2.717 378 Y HA 0.273 4.818 4.550 -0.008 0.000 0.330 378 Y C 0.685 176.663 175.900 0.130 0.000 1.217 378 Y CA 0.610 58.683 58.100 -0.044 0.000 1.506 378 Y CB 0.299 38.735 38.460 -0.039 0.000 1.268 378 Y HN 0.389 nan 8.280 nan 0.000 0.561 379 S N 1.356 116.814 115.700 -0.402 0.000 2.703 379 S HA 0.263 4.729 4.470 -0.007 0.000 0.273 379 S C 0.133 174.608 174.600 -0.208 0.000 1.178 379 S CA -0.376 57.699 58.200 -0.208 0.000 0.838 379 S CB 0.838 64.190 63.200 0.253 0.000 1.178 379 S HN 0.464 nan 8.310 nan 0.000 0.494 380 S N 0.337 115.983 115.700 -0.089 0.000 2.547 380 S HA -0.007 4.459 4.470 -0.007 0.000 0.235 380 S C 1.755 176.459 174.600 0.173 0.000 0.980 380 S CA 0.867 59.064 58.200 -0.006 0.000 0.941 380 S CB -0.584 62.573 63.200 -0.072 0.000 0.763 380 S HN 0.555 nan 8.310 nan 0.000 0.532 381 V N 3.097 123.113 119.914 0.170 0.000 2.295 381 V HA -0.123 3.993 4.120 -0.007 0.000 0.246 381 V C -0.421 175.788 176.094 0.191 0.000 1.049 381 V CA 1.709 64.103 62.300 0.157 0.000 1.024 381 V CB -1.634 30.274 31.823 0.142 0.000 0.648 381 V HN 0.363 nan 8.190 nan 0.000 0.447 382 P HA -0.143 nan 4.420 nan 0.000 0.218 382 P C 1.245 178.639 177.300 0.156 0.000 1.149 382 P CA 1.591 64.816 63.100 0.209 0.000 0.817 382 P CB -0.086 31.749 31.700 0.225 0.000 0.785 383 Y N 0.890 121.261 120.300 0.119 0.000 2.133 383 Y HA -0.116 4.430 4.550 -0.008 0.000 0.287 383 Y C 2.650 178.665 175.900 0.191 0.000 1.134 383 Y CA 1.415 59.598 58.100 0.138 0.000 1.133 383 Y CB -0.876 37.636 38.460 0.086 0.000 0.987 383 Y HN -0.061 nan 8.280 nan 0.000 0.502 384 E N -0.236 120.160 120.200 0.326 0.000 2.216 384 E HA -0.063 4.283 4.350 -0.007 0.000 0.192 384 E C 1.931 178.701 176.600 0.284 0.000 0.973 384 E CA 0.358 56.926 56.400 0.280 0.000 0.851 384 E CB -0.077 29.704 29.700 0.135 0.000 0.804 384 E HN 0.390 nan 8.360 nan 0.000 0.477 385 K N 0.831 121.347 120.400 0.192 0.000 2.103 385 K HA -0.052 4.263 4.320 -0.007 0.000 0.204 385 K C 2.063 178.792 176.600 0.214 0.000 1.052 385 K CA 1.138 57.532 56.287 0.179 0.000 0.945 385 K CB -0.149 32.389 32.500 0.063 0.000 0.722 385 K HN 0.097 nan 8.250 nan 0.000 0.443 386 G N 0.829 109.754 108.800 0.207 0.000 2.421 386 G HA2 -0.288 3.667 3.960 -0.007 0.000 0.216 386 G HA3 -0.288 3.667 3.960 -0.007 0.000 0.216 386 G C 1.312 176.365 174.900 0.254 0.000 1.171 386 G CA 0.673 45.928 45.100 0.259 0.000 0.775 386 G HN 0.390 nan 8.290 nan 0.000 0.543 387 F N 2.542 122.617 119.950 0.208 0.000 2.095 387 F HA -0.041 4.481 4.527 -0.008 0.000 0.298 387 F C 2.804 178.762 175.800 0.264 0.000 1.104 387 F CA 1.665 59.800 58.000 0.226 0.000 1.232 387 F CB -0.359 38.763 39.000 0.204 0.000 0.987 387 F HN 0.230 nan 8.300 nan 0.000 0.475 388 A N 0.370 123.392 122.820 0.338 0.000 1.940 388 A HA -0.193 4.123 4.320 -0.007 0.000 0.219 388 A C 2.111 179.775 177.584 0.133 0.000 1.176 388 A CA 1.772 54.047 52.037 0.397 0.000 0.631 388 A CB -1.285 18.172 19.000 0.762 0.000 0.814 388 A HN 0.536 nan 8.150 nan 0.000 0.446 389 L N -0.215 120.964 121.223 -0.074 0.000 2.017 389 L HA -0.114 4.222 4.340 -0.007 0.000 0.208 389 L C 2.264 178.874 176.870 -0.433 0.000 1.073 389 L CA 1.773 56.238 54.840 -0.624 0.000 0.745 389 L CB -0.542 41.208 42.059 -0.516 0.000 0.894 389 L HN 0.416 nan 8.230 nan 0.000 0.432 390 L N -2.106 118.928 121.223 -0.315 0.000 2.109 390 L HA -0.181 4.155 4.340 -0.007 0.000 0.207 390 L C 2.436 178.922 176.870 -0.641 0.000 1.086 390 L CA 1.005 55.570 54.840 -0.458 0.000 0.760 390 L CB -0.701 41.123 42.059 -0.392 0.000 0.910 390 L HN 0.243 nan 8.230 nan 0.000 0.437 391 F N 0.127 119.686 119.950 -0.652 0.000 2.134 391 F HA -0.280 4.242 4.527 -0.008 0.000 0.299 391 F C 2.621 178.166 175.800 -0.425 0.000 1.097 391 F CA 1.305 58.986 58.000 -0.532 0.000 1.264 391 F CB -0.610 37.974 39.000 -0.693 0.000 1.001 391 F HN 0.042 nan 8.300 nan 0.000 0.479 392 Y N 0.620 120.644 120.300 -0.460 0.000 2.128 392 Y HA -0.247 4.299 4.550 -0.007 0.000 0.284 392 Y C 2.050 177.596 175.900 -0.589 0.000 1.154 392 Y CA 1.981 59.782 58.100 -0.497 0.000 1.149 392 Y CB -0.869 37.346 38.460 -0.409 0.000 0.976 392 Y HN 0.114 nan 8.280 nan 0.000 0.505 393 L N 0.317 120.988 121.223 -0.920 0.000 2.046 393 L HA -0.213 4.122 4.340 -0.007 0.000 0.208 393 L C 2.648 178.914 176.870 -1.006 0.000 1.077 393 L CA 1.921 56.146 54.840 -1.025 0.000 0.747 393 L CB -0.797 40.764 42.059 -0.830 0.000 0.896 393 L HN 0.321 nan 8.230 nan 0.000 0.432 394 E N 0.298 119.803 120.200 -1.158 0.000 2.086 394 E HA -0.320 4.026 4.350 -0.007 0.000 0.200 394 E C 2.147 178.476 176.600 -0.451 0.000 1.012 394 E CA 1.835 57.801 56.400 -0.723 0.000 0.812 394 E CB -0.041 29.417 29.700 -0.403 0.000 0.743 394 E HN 0.561 nan 8.360 nan 0.000 0.453 395 Q N -0.251 119.219 119.800 -0.549 0.000 2.172 395 Q HA -0.125 4.211 4.340 -0.007 0.000 0.200 395 Q C 2.295 178.065 176.000 -0.383 0.000 0.964 395 Q CA 0.842 56.383 55.803 -0.437 0.000 0.855 395 Q CB 0.015 28.450 28.738 -0.505 0.000 0.918 395 Q HN 0.258 nan 8.270 nan 0.000 0.444 396 L N -0.003 120.909 121.223 -0.519 0.000 2.093 396 L HA -0.103 4.232 4.340 -0.007 0.000 0.208 396 L C 1.586 178.223 176.870 -0.388 0.000 1.085 396 L CA 1.551 56.098 54.840 -0.488 0.000 0.755 396 L CB 0.057 41.676 42.059 -0.733 0.000 0.904 396 L HN 0.170 nan 8.230 nan 0.000 0.435 397 L N -1.495 119.476 121.223 -0.420 0.000 2.628 397 L HA 0.337 4.673 4.340 -0.007 0.000 0.229 397 L C 1.120 177.897 176.870 -0.154 0.000 1.137 397 L CA 0.545 55.163 54.840 -0.370 0.000 0.909 397 L CB -0.033 41.632 42.059 -0.658 0.000 1.137 397 L HN 0.419 nan 8.230 nan 0.000 0.470 398 G N -0.924 107.803 108.800 -0.122 0.000 2.175 398 G HA2 0.078 4.034 3.960 -0.007 0.000 0.182 398 G HA3 0.078 4.034 3.960 -0.007 0.000 0.182 398 G C 0.438 175.348 174.900 0.017 0.000 1.003 398 G CA -0.335 44.745 45.100 -0.033 0.000 0.666 398 G HN 0.746 nan 8.290 nan 0.000 0.506 399 G N -0.869 107.936 108.800 0.007 0.000 2.479 399 G HA2 0.387 4.343 3.960 -0.007 0.000 0.686 399 G HA3 0.387 4.343 3.960 -0.007 0.000 0.686 399 G C -1.087 173.927 174.900 0.191 0.000 1.295 399 G CA 0.228 45.368 45.100 0.066 0.000 0.922 399 G HN 0.552 nan 8.290 nan 0.000 0.582 400 P HA -0.077 nan 4.420 nan 0.000 0.215 400 P C 1.352 178.832 177.300 0.301 0.000 1.153 400 P CA 1.858 65.194 63.100 0.393 0.000 0.853 400 P CB 0.070 32.035 31.700 0.443 0.000 0.788 401 E N -0.266 120.060 120.200 0.209 0.000 2.051 401 E HA -0.132 4.214 4.350 -0.007 0.000 0.192 401 E C 2.275 178.989 176.600 0.190 0.000 0.991 401 E CA 0.966 57.459 56.400 0.155 0.000 0.799 401 E CB -0.514 29.256 29.700 0.116 0.000 0.748 401 E HN 0.271 nan 8.360 nan 0.000 0.449 402 I N 0.221 120.931 120.570 0.235 0.000 2.226 402 I HA -0.250 3.916 4.170 -0.007 0.000 0.245 402 I C 2.238 178.612 176.117 0.428 0.000 1.100 402 I CA 0.928 62.413 61.300 0.309 0.000 1.374 402 I CB -0.141 38.045 38.000 0.310 0.000 1.057 402 I HN 0.033 nan 8.210 nan 0.000 0.413 403 F N 0.867 120.993 119.950 0.294 0.000 2.259 403 F HA -0.100 4.422 4.527 -0.007 0.000 0.298 403 F C 2.150 178.148 175.800 0.329 0.000 1.088 403 F CA 1.316 59.526 58.000 0.349 0.000 1.358 403 F CB -0.099 39.044 39.000 0.239 0.000 1.040 403 F HN -0.100 nan 8.300 nan 0.000 0.505 404 L N -0.819 120.585 121.223 0.302 0.000 2.141 404 L HA -0.122 4.214 4.340 -0.007 0.000 0.209 404 L C 2.731 179.607 176.870 0.009 0.000 1.094 404 L CA 1.122 56.036 54.840 0.124 0.000 0.763 404 L CB -1.388 40.674 42.059 0.005 0.000 0.908 404 L HN 0.259 nan 8.230 nan 0.000 0.437 405 G N 0.128 108.958 108.800 0.051 0.000 2.476 405 G HA2 -0.369 3.587 3.960 -0.007 0.000 0.218 405 G HA3 -0.369 3.587 3.960 -0.007 0.000 0.218 405 G C 1.468 176.240 174.900 -0.213 0.000 1.164 405 G CA 0.914 46.033 45.100 0.031 0.000 0.768 405 G HN 0.361 nan 8.290 nan 0.000 0.560 406 F N 0.832 120.400 119.950 -0.636 0.000 2.134 406 F HA 0.016 4.538 4.527 -0.007 0.000 0.299 406 F C 2.233 177.701 175.800 -0.553 0.000 1.097 406 F CA 1.161 58.417 58.000 -1.240 0.000 1.264 406 F CB -0.373 37.925 39.000 -1.169 0.000 1.001 406 F HN 0.099 nan 8.300 nan 0.000 0.479 407 L N 1.111 121.980 121.223 -0.589 0.000 2.046 407 L HA -0.179 4.157 4.340 -0.007 0.000 0.208 407 L C 2.535 179.280 176.870 -0.208 0.000 1.077 407 L CA 1.989 56.604 54.840 -0.375 0.000 0.747 407 L CB -1.102 40.946 42.059 -0.018 0.000 0.896 407 L HN 0.220 nan 8.230 nan 0.000 0.432 408 K N -1.027 119.267 120.400 -0.177 0.000 2.057 408 K HA -0.174 4.142 4.320 -0.007 0.000 0.207 408 K C 1.971 178.492 176.600 -0.131 0.000 1.049 408 K CA 1.359 57.571 56.287 -0.125 0.000 0.931 408 K CB -0.191 32.254 32.500 -0.091 0.000 0.714 408 K HN 0.405 nan 8.250 nan 0.000 0.440 409 A N 0.263 122.987 122.820 -0.160 0.000 1.933 409 A HA -0.191 4.125 4.320 -0.007 0.000 0.218 409 A C 2.012 179.503 177.584 -0.155 0.000 1.175 409 A CA 1.366 53.368 52.037 -0.058 0.000 0.628 409 A CB -0.790 18.288 19.000 0.130 0.000 0.814 409 A HN 0.601 nan 8.150 nan 0.000 0.444 410 Y N 0.639 120.713 120.300 -0.377 0.000 2.145 410 Y HA -0.177 4.369 4.550 -0.007 0.000 0.286 410 Y C 2.259 177.961 175.900 -0.330 0.000 1.145 410 Y CA 1.979 59.802 58.100 -0.461 0.000 1.148 410 Y CB -0.519 37.599 38.460 -0.571 0.000 0.981 410 Y HN 0.047 nan 8.280 nan 0.000 0.507 411 V N 1.031 120.760 119.914 -0.309 0.000 2.287 411 V HA -0.315 3.801 4.120 -0.007 0.000 0.248 411 V C 2.234 178.151 176.094 -0.295 0.000 1.053 411 V CA 2.374 64.499 62.300 -0.292 0.000 1.027 411 V CB -0.693 31.112 31.823 -0.029 0.000 0.646 411 V HN 0.455 nan 8.190 nan 0.000 0.447 412 E N 0.031 120.084 120.200 -0.245 0.000 2.058 412 E HA -0.313 4.033 4.350 -0.007 0.000 0.194 412 E C 2.223 178.608 176.600 -0.359 0.000 0.997 412 E CA 1.667 57.928 56.400 -0.232 0.000 0.801 412 E CB -0.218 29.385 29.700 -0.161 0.000 0.746 412 E HN 0.452 nan 8.360 nan 0.000 0.450 413 K N 0.487 120.542 120.400 -0.574 0.000 2.063 413 K HA -0.151 4.165 4.320 -0.007 0.000 0.208 413 K C 1.042 177.093 176.600 -0.915 0.000 1.048 413 K CA 1.420 57.168 56.287 -0.898 0.000 0.928 413 K CB -0.121 31.422 32.500 -1.596 0.000 0.713 413 K HN 0.042 nan 8.250 nan 0.000 0.442 414 F N 0.625 120.275 119.950 -0.499 0.000 2.639 414 F HA 0.371 4.894 4.527 -0.006 0.000 0.302 414 F C 0.149 175.732 175.800 -0.361 0.000 1.097 414 F CA -0.513 57.236 58.000 -0.418 0.000 1.294 414 F CB 0.065 38.755 39.000 -0.516 0.000 1.027 414 F HN -0.253 nan 8.300 nan 0.000 0.550 415 S N 0.108 115.649 115.700 -0.266 0.000 2.552 415 S HA 0.009 4.475 4.470 -0.007 0.000 0.289 415 S C 0.070 174.469 174.600 -0.335 0.000 1.304 415 S CA 0.231 58.163 58.200 -0.446 0.000 1.063 415 S CB -0.325 62.513 63.200 -0.604 0.000 0.848 415 S HN 0.532 nan 8.310 nan 0.000 0.499 416 Y N -0.795 119.455 120.300 -0.083 0.000 4.798 416 Y HA -0.244 4.302 4.550 -0.007 0.000 0.237 416 Y C 0.554 176.426 175.900 -0.047 0.000 1.017 416 Y CA 0.485 58.540 58.100 -0.074 0.000 2.010 416 Y CB -1.542 36.856 38.460 -0.102 0.000 1.582 416 Y HN 0.391 nan 8.280 nan 0.000 0.621 417 K N 0.331 120.749 120.400 0.031 0.000 2.306 417 K HA 0.797 5.113 4.320 -0.007 0.000 0.236 417 K C -0.083 176.499 176.600 -0.031 0.000 1.013 417 K CA -0.869 55.434 56.287 0.026 0.000 0.857 417 K CB 1.909 34.454 32.500 0.074 0.000 1.214 417 K HN -0.078 nan 8.250 nan 0.000 0.449 418 S N 0.920 116.589 115.700 -0.052 0.000 2.473 418 S HA 0.674 5.140 4.470 -0.007 0.000 0.307 418 S C -0.044 174.461 174.600 -0.158 0.000 1.094 418 S CA -0.835 57.304 58.200 -0.101 0.000 1.070 418 S CB 0.593 63.745 63.200 -0.080 0.000 1.019 418 S HN 0.560 nan 8.310 nan 0.000 0.480 419 I N -0.203 120.226 120.570 -0.235 0.000 3.074 419 I HA 0.833 4.999 4.170 -0.007 0.000 0.310 419 I C -0.166 175.756 176.117 -0.325 0.000 1.153 419 I CA -0.894 60.210 61.300 -0.326 0.000 0.993 419 I CB 2.244 39.886 38.000 -0.597 0.000 1.237 419 I HN 0.580 nan 8.210 nan 0.000 0.443 420 T N -1.315 113.029 114.554 -0.351 0.000 2.938 420 T HA 0.363 4.708 4.350 -0.007 0.000 0.285 420 T C 0.843 175.387 174.700 -0.261 0.000 1.028 420 T CA -0.134 61.623 62.100 -0.572 0.000 1.005 420 T CB 1.407 69.930 68.868 -0.575 0.000 1.157 420 T HN 0.687 nan 8.240 nan 0.000 0.550 421 T N 0.912 115.373 114.554 -0.154 0.000 2.720 421 T HA -0.119 4.227 4.350 -0.007 0.000 0.268 421 T C 1.434 176.368 174.700 0.391 0.000 1.037 421 T CA 1.635 63.956 62.100 0.368 0.000 1.144 421 T CB -0.566 68.720 68.868 0.697 0.000 0.864 421 T HN 0.640 nan 8.240 nan 0.000 0.444 422 D N 1.041 121.575 120.400 0.223 0.000 2.144 422 D HA -0.085 4.551 4.640 -0.007 0.000 0.200 422 D C 1.906 178.294 176.300 0.147 0.000 0.978 422 D CA 0.860 54.968 54.000 0.179 0.000 0.833 422 D CB -0.278 40.594 40.800 0.121 0.000 0.961 422 D HN 0.357 nan 8.370 nan 0.000 0.470 423 D N -0.082 120.368 120.400 0.083 0.000 2.097 423 D HA -0.156 4.480 4.640 -0.007 0.000 0.195 423 D C 1.874 178.295 176.300 0.202 0.000 0.989 423 D CA 0.609 54.640 54.000 0.051 0.000 0.827 423 D CB -0.537 40.121 40.800 -0.236 0.000 0.966 423 D HN 0.364 nan 8.370 nan 0.000 0.456 424 W N 2.330 123.659 121.300 0.047 0.000 2.355 424 W HA -0.167 4.489 4.660 -0.007 0.000 0.309 424 W C 2.324 179.050 176.519 0.346 0.000 1.206 424 W CA 1.681 59.180 57.345 0.256 0.000 1.284 424 W CB -0.122 29.441 29.460 0.172 0.000 1.145 424 W HN -0.155 nan 8.180 nan 0.000 0.502 425 K N 0.144 120.684 120.400 0.234 0.000 2.057 425 K HA -0.248 4.067 4.320 -0.007 0.000 0.207 425 K C 1.925 178.475 176.600 -0.084 0.000 1.049 425 K CA 1.939 58.119 56.287 -0.179 0.000 0.931 425 K CB -0.666 31.787 32.500 -0.079 0.000 0.714 425 K HN 0.055 nan 8.250 nan 0.000 0.440 426 D N -0.062 120.367 120.400 0.049 0.000 2.104 426 D HA -0.186 4.450 4.640 -0.007 0.000 0.194 426 D C 1.722 178.149 176.300 0.211 0.000 0.994 426 D CA 0.978 55.037 54.000 0.099 0.000 0.830 426 D CB -0.096 40.791 40.800 0.144 0.000 0.959 426 D HN 0.191 nan 8.370 nan 0.000 0.452 427 F N 0.972 121.034 119.950 0.186 0.000 2.186 427 F HA -0.096 4.426 4.527 -0.008 0.000 0.299 427 F C 2.113 178.051 175.800 0.230 0.000 1.090 427 F CA 0.543 58.696 58.000 0.255 0.000 1.307 427 F CB -0.504 38.769 39.000 0.455 0.000 1.019 427 F HN -0.059 nan 8.300 nan 0.000 0.489 428 L N -0.280 120.909 121.223 -0.058 0.000 2.013 428 L HA -0.282 4.054 4.340 -0.007 0.000 0.212 428 L C 2.091 178.847 176.870 -0.189 0.000 1.073 428 L CA 2.064 56.679 54.840 -0.375 0.000 0.753 428 L CB -1.242 40.365 42.059 -0.753 0.000 0.890 428 L HN 0.206 nan 8.230 nan 0.000 0.432 429 Y N -1.067 119.115 120.300 -0.196 0.000 2.200 429 Y HA -0.215 4.331 4.550 -0.007 0.000 0.290 429 Y C 3.015 178.862 175.900 -0.090 0.000 1.137 429 Y CA 1.817 59.855 58.100 -0.103 0.000 1.163 429 Y CB -0.673 37.721 38.460 -0.110 0.000 0.988 429 Y HN 0.332 nan 8.280 nan 0.000 0.518 430 S N -0.818 114.901 115.700 0.032 0.000 2.351 430 S HA -0.311 4.155 4.470 -0.007 0.000 0.220 430 S C 2.025 176.508 174.600 -0.196 0.000 1.035 430 S CA 1.609 59.777 58.200 -0.053 0.000 1.031 430 S CB -0.850 62.348 63.200 -0.003 0.000 0.928 430 S HN 0.551 nan 8.310 nan 0.000 0.433 431 Y N 0.559 120.530 120.300 -0.550 0.000 2.165 431 Y HA -0.064 4.481 4.550 -0.007 0.000 0.286 431 Y C 0.882 176.409 175.900 -0.622 0.000 1.155 431 Y CA 1.728 59.426 58.100 -0.670 0.000 1.164 431 Y CB -0.210 37.716 38.460 -0.890 0.000 0.978 431 Y HN 0.334 nan 8.280 nan 0.000 0.513 432 F N 1.797 121.643 119.950 -0.173 0.000 2.916 432 F HA 0.191 4.714 4.527 -0.007 0.000 0.294 432 F C 1.721 177.402 175.800 -0.199 0.000 1.189 432 F CA -0.619 57.260 58.000 -0.202 0.000 1.369 432 F CB -0.323 38.541 39.000 -0.227 0.000 0.961 432 F HN 0.005 nan 8.300 nan 0.000 0.508 433 K N -0.112 120.244 120.400 -0.074 0.000 2.127 433 K HA -0.239 4.076 4.320 -0.007 0.000 0.208 433 K C 0.544 177.130 176.600 -0.023 0.000 1.047 433 K CA 2.173 58.437 56.287 -0.039 0.000 0.927 433 K CB -0.299 32.164 32.500 -0.061 0.000 0.716 433 K HN 0.195 nan 8.250 nan 0.000 0.450 434 D N 0.935 121.315 120.400 -0.034 0.000 2.363 434 D HA 0.014 4.650 4.640 -0.007 0.000 0.226 434 D C 0.525 176.819 176.300 -0.009 0.000 1.020 434 D CA 0.714 54.701 54.000 -0.021 0.000 0.892 434 D CB 0.244 41.024 40.800 -0.034 0.000 0.900 434 D HN 0.382 nan 8.370 nan 0.000 0.531 435 K N 0.095 120.494 120.400 -0.002 0.000 2.646 435 K HA 0.130 4.445 4.320 -0.007 0.000 0.206 435 K C 1.216 177.756 176.600 -0.100 0.000 1.069 435 K CA -0.100 56.159 56.287 -0.047 0.000 1.067 435 K CB 1.500 33.966 32.500 -0.058 0.000 0.807 435 K HN -0.167 nan 8.250 nan 0.000 0.482 436 V N 1.127 121.005 119.914 -0.061 0.000 2.407 436 V HA -0.253 3.863 4.120 -0.007 0.000 0.248 436 V C 1.140 177.232 176.094 -0.003 0.000 1.055 436 V CA 2.150 64.418 62.300 -0.053 0.000 1.049 436 V CB 0.009 31.872 31.823 0.066 0.000 0.662 436 V HN 0.337 nan 8.190 nan 0.000 0.455 437 D N -0.501 119.900 120.400 0.001 0.000 2.178 437 D HA -0.121 4.515 4.640 -0.007 0.000 0.201 437 D C 2.111 178.404 176.300 -0.013 0.000 0.980 437 D CA 1.477 55.486 54.000 0.016 0.000 0.842 437 D CB -0.218 40.587 40.800 0.008 0.000 0.948 437 D HN 0.414 nan 8.370 nan 0.000 0.472 438 V N 0.668 120.541 119.914 -0.069 0.000 2.307 438 V HA -0.195 3.921 4.120 -0.007 0.000 0.245 438 V C 2.563 178.574 176.094 -0.138 0.000 1.045 438 V CA 1.087 63.314 62.300 -0.121 0.000 1.024 438 V CB -0.477 31.235 31.823 -0.184 0.000 0.651 438 V HN 0.221 nan 8.190 nan 0.000 0.449 439 L N 0.192 121.315 121.223 -0.166 0.000 2.127 439 L HA -0.206 4.130 4.340 -0.007 0.000 0.211 439 L C 2.061 179.064 176.870 0.221 0.000 1.089 439 L CA 1.885 56.654 54.840 -0.118 0.000 0.757 439 L CB -0.736 40.984 42.059 -0.565 0.000 0.899 439 L HN 0.458 nan 8.230 nan 0.000 0.434 440 N N -0.862 117.964 118.700 0.211 0.000 2.515 440 N HA -0.120 4.616 4.740 -0.007 0.000 0.185 440 N C 1.575 177.188 175.510 0.172 0.000 1.109 440 N CA 0.158 53.389 53.050 0.302 0.000 0.903 440 N CB 0.116 38.749 38.487 0.243 0.000 0.969 440 N HN 0.424 nan 8.380 nan 0.000 0.450 441 Q N 0.182 120.024 119.800 0.070 0.000 2.311 441 Q HA 0.054 4.390 4.340 -0.007 0.000 0.203 441 Q C 0.040 176.045 176.000 0.009 0.000 0.954 441 Q CA 0.322 56.145 55.803 0.032 0.000 0.885 441 Q CB 0.460 29.197 28.738 -0.002 0.000 0.963 441 Q HN 0.131 nan 8.270 nan 0.000 0.471 442 V N 2.495 122.351 119.914 -0.097 0.000 2.585 442 V HA -0.058 4.058 4.120 -0.007 0.000 0.296 442 V C 0.213 176.144 176.094 -0.271 0.000 1.035 442 V CA -0.013 62.105 62.300 -0.303 0.000 1.084 442 V CB 0.848 32.071 31.823 -1.000 0.000 0.953 442 V HN 0.136 nan 8.190 nan 0.000 0.483 443 D N 4.190 124.573 120.400 -0.028 0.000 2.551 443 D HA 0.068 4.704 4.640 -0.007 0.000 0.223 443 D C 0.726 177.124 176.300 0.164 0.000 1.144 443 D CA -0.049 53.998 54.000 0.078 0.000 1.025 443 D CB 0.023 40.858 40.800 0.057 0.000 1.085 443 D HN 0.575 nan 8.370 nan 0.000 0.506 444 W N 2.041 123.519 121.300 0.295 0.000 2.338 444 W HA -0.197 4.458 4.660 -0.009 0.000 0.304 444 W C 2.283 178.945 176.519 0.238 0.000 1.212 444 W CA 0.777 58.289 57.345 0.279 0.000 1.264 444 W CB -0.367 29.246 29.460 0.255 0.000 1.142 444 W HN 0.352 nan 8.180 nan 0.000 0.512 445 N N 0.301 119.275 118.700 0.455 0.000 2.120 445 N HA -0.183 4.553 4.740 -0.007 0.000 0.188 445 N C 1.690 177.355 175.510 0.260 0.000 1.024 445 N CA 2.247 55.543 53.050 0.409 0.000 0.852 445 N CB -0.514 38.159 38.487 0.310 0.000 1.003 445 N HN 0.056 nan 8.380 nan 0.000 0.424 446 A N -0.467 122.440 122.820 0.145 0.000 1.855 446 A HA -0.071 4.245 4.320 -0.007 0.000 0.215 446 A C 2.059 179.605 177.584 -0.064 0.000 1.191 446 A CA 1.212 53.246 52.037 -0.005 0.000 0.613 446 A CB -1.375 17.552 19.000 -0.121 0.000 0.829 446 A HN 0.562 nan 8.150 nan 0.000 0.442 447 W N 0.143 121.393 121.300 -0.083 0.000 2.318 447 W HA -0.166 4.490 4.660 -0.006 0.000 0.313 447 W C 2.141 178.518 176.519 -0.236 0.000 1.221 447 W CA 1.597 58.850 57.345 -0.153 0.000 1.266 447 W CB -0.287 29.078 29.460 -0.159 0.000 1.150 447 W HN 0.233 nan 8.180 nan 0.000 0.496 448 L N -2.530 118.672 121.223 -0.034 0.000 2.162 448 L HA -0.096 4.240 4.340 -0.007 0.000 0.205 448 L C 1.364 177.874 176.870 -0.600 0.000 1.086 448 L CA 0.943 55.486 54.840 -0.496 0.000 0.778 448 L CB -0.513 41.034 42.059 -0.854 0.000 0.928 448 L HN 0.039 nan 8.230 nan 0.000 0.446 449 Y N -1.650 118.700 120.300 0.084 0.000 2.423 449 Y HA 0.255 4.801 4.550 -0.007 0.000 0.257 449 Y C 1.134 177.048 175.900 0.023 0.000 1.087 449 Y CA -0.730 57.406 58.100 0.060 0.000 1.258 449 Y CB 0.248 38.759 38.460 0.086 0.000 1.237 449 Y HN -0.137 nan 8.280 nan 0.000 0.517 450 S N 3.820 119.579 115.700 0.098 0.000 2.562 450 S HA 0.317 4.783 4.470 -0.007 0.000 0.275 450 S C -2.364 172.225 174.600 -0.018 0.000 1.281 450 S CA -1.217 57.002 58.200 0.030 0.000 1.045 450 S CB 1.038 64.230 63.200 -0.012 0.000 0.962 450 S HN -0.017 nan 8.310 nan 0.000 0.503 451 P HA 0.417 nan 4.420 nan 0.000 0.275 451 P C 0.562 177.828 177.300 -0.057 0.000 1.266 451 P CA 0.149 63.233 63.100 -0.026 0.000 0.793 451 P CB 0.066 31.757 31.700 -0.014 0.000 1.074 452 G N -0.949 107.822 108.800 -0.048 0.000 2.681 452 G HA2 -0.191 3.765 3.960 -0.007 0.000 0.220 452 G HA3 -0.191 3.765 3.960 -0.007 0.000 0.220 452 G C -0.653 174.164 174.900 -0.139 0.000 1.353 452 G CA -0.524 44.532 45.100 -0.074 0.000 0.872 452 G HN 0.577 nan 8.290 nan 0.000 0.557 453 L N 1.668 122.793 121.223 -0.163 0.000 2.467 453 L HA 0.314 4.649 4.340 -0.007 0.000 0.270 453 L C -1.308 175.392 176.870 -0.282 0.000 1.205 453 L CA -1.361 53.333 54.840 -0.242 0.000 0.828 453 L CB 0.294 42.244 42.059 -0.183 0.000 1.101 453 L HN 0.426 nan 8.230 nan 0.000 0.479 454 P HA 0.034 nan 4.420 nan 0.000 0.269 454 P C -2.031 174.928 177.300 -0.569 0.000 1.217 454 P CA -0.883 61.775 63.100 -0.736 0.000 0.783 454 P CB -0.061 31.068 31.700 -0.951 0.000 0.898 455 P HA 0.068 nan 4.420 nan 0.000 0.231 455 P C 0.142 177.251 177.300 -0.318 0.000 1.168 455 P CA 1.449 64.279 63.100 -0.451 0.000 0.779 455 P CB 0.552 31.979 31.700 -0.454 0.000 0.844 456 I N -0.043 120.299 120.570 -0.379 0.000 2.582 456 I HA 0.290 4.456 4.170 -0.007 0.000 0.292 456 I C -0.007 176.048 176.117 -0.103 0.000 1.066 456 I CA -1.044 60.124 61.300 -0.220 0.000 1.053 456 I CB 3.095 40.889 38.000 -0.344 0.000 1.241 456 I HN -0.198 nan 8.210 nan 0.000 0.421 457 K N 7.161 127.479 120.400 -0.136 0.000 2.213 457 K HA 0.548 4.864 4.320 -0.007 0.000 0.270 457 K C -2.493 173.976 176.600 -0.219 0.000 1.002 457 K CA -1.298 54.773 56.287 -0.359 0.000 0.868 457 K CB 1.597 33.711 32.500 -0.643 0.000 1.093 457 K HN 0.214 nan 8.250 nan 0.000 0.454 458 P HA 0.046 nan 4.420 nan 0.000 0.272 458 P C -1.100 175.963 177.300 -0.395 0.000 1.254 458 P CA -0.416 62.524 63.100 -0.266 0.000 0.795 458 P CB 0.439 31.953 31.700 -0.311 0.000 1.022 459 N N 0.571 119.016 118.700 -0.424 0.000 2.444 459 N HA 0.197 4.933 4.740 -0.007 0.000 0.271 459 N C -0.917 174.444 175.510 -0.249 0.000 1.069 459 N CA 0.106 53.014 53.050 -0.237 0.000 0.965 459 N CB 0.213 38.612 38.487 -0.146 0.000 1.092 459 N HN 0.366 nan 8.380 nan 0.000 0.476 460 Y N -0.273 120.129 120.300 0.169 0.000 2.350 460 Y HA 0.155 4.701 4.550 -0.007 0.000 0.338 460 Y C 0.384 176.469 175.900 0.309 0.000 0.961 460 Y CA -1.139 57.163 58.100 0.338 0.000 1.100 460 Y CB 1.314 39.887 38.460 0.189 0.000 1.179 460 Y HN 0.452 nan 8.280 nan 0.000 0.454 461 D N 2.710 123.450 120.400 0.566 0.000 2.455 461 D HA 0.064 4.700 4.640 -0.007 0.000 0.241 461 D C 0.499 176.955 176.300 0.260 0.000 1.138 461 D CA 0.358 54.485 54.000 0.212 0.000 0.877 461 D CB 0.776 41.524 40.800 -0.088 0.000 1.187 461 D HN 0.474 nan 8.370 nan 0.000 0.451 462 M N 2.321 122.026 119.600 0.176 0.000 2.313 462 M HA 0.016 4.492 4.480 -0.007 0.000 0.273 462 M C 1.558 177.953 176.300 0.158 0.000 1.049 462 M CA 0.076 55.477 55.300 0.169 0.000 1.004 462 M CB -0.070 32.608 32.600 0.129 0.000 1.461 462 M HN 0.433 nan 8.290 nan 0.000 0.514 463 T N 1.984 116.619 114.554 0.135 0.000 2.624 463 T HA -0.148 4.197 4.350 -0.007 0.000 0.268 463 T C 1.855 176.630 174.700 0.124 0.000 1.041 463 T CA 1.480 63.645 62.100 0.108 0.000 1.159 463 T CB -0.232 68.685 68.868 0.082 0.000 0.863 463 T HN 0.369 nan 8.240 nan 0.000 0.434 464 L N 0.377 121.700 121.223 0.166 0.000 2.418 464 L HA 0.045 4.381 4.340 -0.007 0.000 0.218 464 L C 2.549 179.578 176.870 0.266 0.000 1.125 464 L CA 0.745 55.664 54.840 0.131 0.000 0.835 464 L CB -0.416 41.640 42.059 -0.004 0.000 0.953 464 L HN 0.279 nan 8.230 nan 0.000 0.454 465 T N -1.275 113.486 114.554 0.346 0.000 3.035 465 T HA -0.029 4.317 4.350 -0.007 0.000 0.259 465 T C 1.545 176.375 174.700 0.216 0.000 1.078 465 T CA 0.638 62.943 62.100 0.341 0.000 1.132 465 T CB -0.149 68.850 68.868 0.219 0.000 0.900 465 T HN 0.361 nan 8.240 nan 0.000 0.480 466 N N 1.748 120.547 118.700 0.166 0.000 2.036 466 N HA -0.152 4.584 4.740 -0.007 0.000 0.195 466 N C 2.168 177.756 175.510 0.130 0.000 1.037 466 N CA 1.223 54.350 53.050 0.129 0.000 0.855 466 N CB -0.205 38.343 38.487 0.102 0.000 1.033 466 N HN 0.346 nan 8.380 nan 0.000 0.423 467 A N 0.426 123.319 122.820 0.122 0.000 2.019 467 A HA -0.148 4.168 4.320 -0.007 0.000 0.219 467 A C 2.359 180.029 177.584 0.143 0.000 1.164 467 A CA 1.091 53.192 52.037 0.107 0.000 0.644 467 A CB -0.769 18.273 19.000 0.070 0.000 0.805 467 A HN 0.510 nan 8.150 nan 0.000 0.449 468 C N -0.904 118.514 119.300 0.196 0.000 2.476 468 C HA 0.047 4.503 4.460 -0.007 0.000 0.278 468 C C 2.484 177.657 174.990 0.304 0.000 1.274 468 C CA 0.636 59.820 59.018 0.275 0.000 1.713 468 C CB -1.299 26.627 27.740 0.309 0.000 2.039 468 C HN 0.626 nan 8.230 nan 0.000 0.484 469 I N 1.839 122.542 120.570 0.222 0.000 2.226 469 I HA -0.217 3.949 4.170 -0.007 0.000 0.245 469 I C 2.829 179.070 176.117 0.207 0.000 1.100 469 I CA 1.611 63.026 61.300 0.191 0.000 1.374 469 I CB -0.581 37.501 38.000 0.137 0.000 1.057 469 I HN 0.291 nan 8.210 nan 0.000 0.413 470 A N 0.664 123.595 122.820 0.184 0.000 1.883 470 A HA -0.241 4.075 4.320 -0.007 0.000 0.217 470 A C 2.249 179.973 177.584 0.235 0.000 1.186 470 A CA 1.744 53.884 52.037 0.172 0.000 0.624 470 A CB -0.866 18.210 19.000 0.127 0.000 0.822 470 A HN 0.377 nan 8.150 nan 0.000 0.444 471 L N -0.359 121.026 121.223 0.269 0.000 2.056 471 L HA -0.062 4.274 4.340 -0.007 0.000 0.207 471 L C 2.637 179.913 176.870 0.678 0.000 1.078 471 L CA 2.439 57.492 54.840 0.355 0.000 0.749 471 L CB -0.772 41.328 42.059 0.069 0.000 0.901 471 L HN 0.370 nan 8.230 nan 0.000 0.433 472 S N -1.203 114.934 115.700 0.728 0.000 2.365 472 S HA -0.247 4.219 4.470 -0.007 0.000 0.225 472 S C 2.000 176.859 174.600 0.431 0.000 1.039 472 S CA 1.491 60.042 58.200 0.586 0.000 1.033 472 S CB -0.249 63.117 63.200 0.277 0.000 0.887 472 S HN 0.576 nan 8.310 nan 0.000 0.447 473 Q N 0.748 120.740 119.800 0.321 0.000 2.124 473 Q HA -0.011 4.324 4.340 -0.007 0.000 0.202 473 Q C 2.414 178.575 176.000 0.268 0.000 0.977 473 Q CA 1.138 57.087 55.803 0.243 0.000 0.850 473 Q CB -0.473 28.369 28.738 0.173 0.000 0.901 473 Q HN 0.591 nan 8.270 nan 0.000 0.429 474 R N -0.806 119.877 120.500 0.305 0.000 2.103 474 R HA -0.193 4.142 4.340 -0.007 0.000 0.242 474 R C 2.103 178.631 176.300 0.380 0.000 1.142 474 R CA 1.695 57.970 56.100 0.292 0.000 0.960 474 R CB -0.338 30.155 30.300 0.321 0.000 0.858 474 R HN 0.322 nan 8.270 nan 0.000 0.439 475 W N 0.592 122.119 121.300 0.380 0.000 2.381 475 W HA -0.018 4.637 4.660 -0.007 0.000 0.301 475 W C 2.039 178.730 176.519 0.288 0.000 1.205 475 W CA 0.650 58.146 57.345 0.252 0.000 1.285 475 W CB -0.236 29.301 29.460 0.129 0.000 1.133 475 W HN -0.003 nan 8.180 nan 0.000 0.521 476 I N -0.095 120.732 120.570 0.428 0.000 2.252 476 I HA -0.268 3.897 4.170 -0.007 0.000 0.245 476 I C 2.438 178.685 176.117 0.218 0.000 1.102 476 I CA 1.865 63.323 61.300 0.264 0.000 1.385 476 I CB -0.815 37.289 38.000 0.173 0.000 1.064 476 I HN -0.003 nan 8.210 nan 0.000 0.414 477 T N -1.228 113.453 114.554 0.211 0.000 3.100 477 T HA 0.326 4.672 4.350 -0.007 0.000 0.253 477 T C 0.857 175.659 174.700 0.170 0.000 1.118 477 T CA 0.010 62.202 62.100 0.154 0.000 1.058 477 T CB -0.301 68.634 68.868 0.111 0.000 0.953 477 T HN 0.200 nan 8.240 nan 0.000 0.515 478 A N 1.395 124.366 122.820 0.251 0.000 2.462 478 A HA 0.552 4.868 4.320 -0.007 0.000 0.243 478 A C 0.261 178.012 177.584 0.277 0.000 1.076 478 A CA -0.317 51.839 52.037 0.198 0.000 0.773 478 A CB 0.217 19.328 19.000 0.185 0.000 1.010 478 A HN 0.408 nan 8.150 nan 0.000 0.493 479 K N 0.013 120.487 120.400 0.123 0.000 2.288 479 K HA 0.329 4.645 4.320 -0.007 0.000 0.234 479 K C 1.232 177.870 176.600 0.062 0.000 1.037 479 K CA -0.182 56.187 56.287 0.137 0.000 0.914 479 K CB 0.598 33.137 32.500 0.065 0.000 1.197 479 K HN 0.784 nan 8.250 nan 0.000 0.471 480 E N 0.815 121.063 120.200 0.080 0.000 2.130 480 E HA -0.262 4.084 4.350 -0.007 0.000 0.196 480 E C 0.595 177.174 176.600 -0.036 0.000 0.998 480 E CA 1.993 58.408 56.400 0.025 0.000 0.806 480 E CB 0.056 29.778 29.700 0.038 0.000 0.738 480 E HN 0.630 nan 8.360 nan 0.000 0.459 481 D N -0.177 120.202 120.400 -0.036 0.000 2.363 481 D HA -0.136 4.500 4.640 -0.007 0.000 0.226 481 D C 0.791 177.027 176.300 -0.107 0.000 1.020 481 D CA 0.526 54.489 54.000 -0.060 0.000 0.892 481 D CB -0.108 40.665 40.800 -0.045 0.000 0.900 481 D HN 0.189 nan 8.370 nan 0.000 0.531 482 D N 0.051 120.371 120.400 -0.133 0.000 2.346 482 D HA 0.081 4.717 4.640 -0.007 0.000 0.206 482 D C 2.167 178.268 176.300 -0.331 0.000 1.001 482 D CA -0.032 53.826 54.000 -0.236 0.000 0.871 482 D CB 0.467 41.139 40.800 -0.213 0.000 0.943 482 D HN 0.279 nan 8.370 nan 0.000 0.518 483 L N 0.785 121.889 121.223 -0.198 0.000 2.141 483 L HA -0.151 4.185 4.340 -0.007 0.000 0.209 483 L C 2.132 178.942 176.870 -0.100 0.000 1.094 483 L CA 0.771 55.547 54.840 -0.107 0.000 0.763 483 L CB -0.385 41.614 42.059 -0.100 0.000 0.908 483 L HN -0.009 nan 8.230 nan 0.000 0.437 484 N N 0.104 118.719 118.700 -0.141 0.000 2.289 484 N HA -0.188 4.548 4.740 -0.007 0.000 0.184 484 N C 1.875 177.273 175.510 -0.186 0.000 1.016 484 N CA 1.362 54.336 53.050 -0.127 0.000 0.872 484 N CB 0.070 38.492 38.487 -0.108 0.000 0.973 484 N HN 0.315 nan 8.380 nan 0.000 0.433 485 S N -1.414 114.079 115.700 -0.345 0.000 2.522 485 S HA 0.047 4.513 4.470 -0.007 0.000 0.227 485 S C 0.329 174.674 174.600 -0.426 0.000 0.986 485 S CA -0.046 57.911 58.200 -0.405 0.000 0.929 485 S CB -0.480 62.419 63.200 -0.501 0.000 0.769 485 S HN 0.119 nan 8.310 nan 0.000 0.529 486 F N 2.879 122.676 119.950 -0.256 0.000 2.418 486 F HA 0.577 5.100 4.527 -0.007 0.000 0.341 486 F C 0.876 176.599 175.800 -0.128 0.000 1.120 486 F CA -0.748 57.119 58.000 -0.221 0.000 1.232 486 F CB 0.433 39.193 39.000 -0.399 0.000 1.175 486 F HN 0.172 nan 8.300 nan 0.000 0.569 487 N N 0.253 119.060 118.700 0.178 0.000 2.745 487 N HA 0.268 5.004 4.740 -0.007 0.000 0.256 487 N C 0.154 175.796 175.510 0.221 0.000 1.268 487 N CA 0.011 53.122 53.050 0.103 0.000 0.887 487 N CB 1.859 40.376 38.487 0.050 0.000 1.575 487 N HN 0.568 nan 8.380 nan 0.000 0.496 488 A N 0.911 123.825 122.820 0.156 0.000 2.084 488 A HA -0.181 4.135 4.320 -0.007 0.000 0.221 488 A C 1.820 179.481 177.584 0.127 0.000 1.161 488 A CA 2.735 54.886 52.037 0.190 0.000 0.653 488 A CB -1.084 17.968 19.000 0.085 0.000 0.802 488 A HN 0.838 nan 8.150 nan 0.000 0.457 489 T N -2.938 111.674 114.554 0.095 0.000 3.072 489 T HA -0.069 4.277 4.350 -0.007 0.000 0.266 489 T C 1.023 175.754 174.700 0.051 0.000 1.127 489 T CA 1.140 63.270 62.100 0.051 0.000 1.107 489 T CB -0.397 68.489 68.868 0.031 0.000 0.910 489 T HN 0.390 nan 8.240 nan 0.000 0.513 490 D N 1.745 122.215 120.400 0.116 0.000 2.221 490 D HA -0.022 4.614 4.640 -0.007 0.000 0.204 490 D C 1.721 177.982 176.300 -0.065 0.000 0.982 490 D CA 0.877 54.928 54.000 0.086 0.000 0.857 490 D CB -0.141 40.818 40.800 0.264 0.000 0.934 490 D HN 0.464 nan 8.370 nan 0.000 0.475 491 L N -0.104 121.047 121.223 -0.121 0.000 2.585 491 L HA 0.119 4.455 4.340 -0.007 0.000 0.226 491 L C 2.141 178.955 176.870 -0.093 0.000 1.113 491 L CA -0.089 54.636 54.840 -0.192 0.000 0.876 491 L CB -0.014 41.882 42.059 -0.272 0.000 1.072 491 L HN -0.110 nan 8.230 nan 0.000 0.468 492 K N 0.932 121.302 120.400 -0.050 0.000 2.071 492 K HA -0.229 4.087 4.320 -0.007 0.000 0.217 492 K C 0.636 177.219 176.600 -0.030 0.000 1.054 492 K CA 1.992 58.262 56.287 -0.028 0.000 0.937 492 K CB 0.105 32.597 32.500 -0.013 0.000 0.719 492 K HN 0.278 nan 8.250 nan 0.000 0.454 493 D N -0.004 120.378 120.400 -0.031 0.000 2.525 493 D HA 0.112 4.748 4.640 -0.007 0.000 0.229 493 D C -0.517 175.765 176.300 -0.031 0.000 1.202 493 D CA 0.118 54.103 54.000 -0.025 0.000 0.828 493 D CB 0.340 41.130 40.800 -0.015 0.000 1.008 493 D HN 0.153 nan 8.370 nan 0.000 0.493 494 L N 1.422 122.621 121.223 -0.041 0.000 2.296 494 L HA 0.234 4.570 4.340 -0.007 0.000 0.286 494 L C 1.033 177.883 176.870 -0.033 0.000 1.023 494 L CA -0.573 54.245 54.840 -0.038 0.000 0.812 494 L CB 1.721 43.747 42.059 -0.054 0.000 1.223 494 L HN -0.066 nan 8.230 nan 0.000 0.421 495 S N 0.611 116.295 115.700 -0.028 0.000 2.617 495 S HA 0.063 4.529 4.470 -0.007 0.000 0.259 495 S C 1.303 175.897 174.600 -0.009 0.000 1.301 495 S CA -0.124 58.067 58.200 -0.015 0.000 0.984 495 S CB 1.254 64.458 63.200 0.007 0.000 0.954 495 S HN 0.738 nan 8.310 nan 0.000 0.572 496 S N 0.126 115.795 115.700 -0.052 0.000 2.399 496 S HA -0.223 4.243 4.470 -0.007 0.000 0.231 496 S C 1.475 176.015 174.600 -0.100 0.000 1.022 496 S CA 1.533 59.665 58.200 -0.113 0.000 0.983 496 S CB -1.177 61.907 63.200 -0.194 0.000 0.803 496 S HN 0.857 nan 8.310 nan 0.000 0.480 497 H N 1.555 120.656 119.070 0.051 0.000 2.357 497 H HA 0.062 4.614 4.556 -0.007 0.000 0.301 497 H C 2.542 178.025 175.328 0.259 0.000 1.082 497 H CA 1.873 58.028 56.048 0.177 0.000 1.342 497 H CB -0.259 29.627 29.762 0.206 0.000 1.389 497 H HN 0.511 nan 8.280 nan 0.000 0.511 498 Q N 0.030 119.959 119.800 0.215 0.000 2.119 498 Q HA -0.073 4.262 4.340 -0.007 0.000 0.201 498 Q C 2.208 178.335 176.000 0.212 0.000 0.972 498 Q CA 0.732 56.670 55.803 0.226 0.000 0.847 498 Q CB 0.071 28.851 28.738 0.069 0.000 0.903 498 Q HN 0.460 nan 8.270 nan 0.000 0.433 499 L N 0.716 122.008 121.223 0.114 0.000 2.017 499 L HA -0.225 4.111 4.340 -0.007 0.000 0.208 499 L C 2.209 179.132 176.870 0.087 0.000 1.073 499 L CA 1.235 56.128 54.840 0.089 0.000 0.745 499 L CB -0.388 41.662 42.059 -0.016 0.000 0.894 499 L HN 0.325 nan 8.230 nan 0.000 0.432 500 N N 0.062 118.799 118.700 0.061 0.000 2.120 500 N HA -0.259 4.477 4.740 -0.007 0.000 0.188 500 N C 1.744 177.298 175.510 0.073 0.000 1.024 500 N CA 1.520 54.592 53.050 0.036 0.000 0.852 500 N CB 0.059 38.586 38.487 0.067 0.000 1.003 500 N HN 0.185 nan 8.380 nan 0.000 0.424 501 E N -0.476 119.836 120.200 0.187 0.000 2.072 501 E HA -0.120 4.226 4.350 -0.007 0.000 0.190 501 E C 1.726 178.404 176.600 0.131 0.000 0.982 501 E CA 0.765 57.252 56.400 0.145 0.000 0.803 501 E CB -0.658 29.190 29.700 0.247 0.000 0.755 501 E HN 0.441 nan 8.360 nan 0.000 0.453 502 F N 0.862 120.848 119.950 0.061 0.000 2.091 502 F HA -0.189 4.335 4.527 -0.006 0.000 0.299 502 F C 1.720 177.518 175.800 -0.004 0.000 1.103 502 F CA 1.687 59.712 58.000 0.043 0.000 1.228 502 F CB -0.511 38.512 39.000 0.038 0.000 0.984 502 F HN 0.081 nan 8.300 nan 0.000 0.477 503 L N 0.090 121.094 121.223 -0.366 0.000 2.083 503 L HA -0.156 4.180 4.340 -0.007 0.000 0.209 503 L C 2.856 179.540 176.870 -0.310 0.000 1.083 503 L CA 1.158 55.711 54.840 -0.480 0.000 0.752 503 L CB -1.191 40.676 42.059 -0.320 0.000 0.899 503 L HN 0.299 nan 8.230 nan 0.000 0.433 504 A N -0.795 121.917 122.820 -0.180 0.000 1.902 504 A HA -0.219 4.097 4.320 -0.007 0.000 0.217 504 A C 2.272 179.774 177.584 -0.136 0.000 1.181 504 A CA 1.309 53.266 52.037 -0.134 0.000 0.623 504 A CB -0.384 18.568 19.000 -0.080 0.000 0.818 504 A HN 0.380 nan 8.150 nan 0.000 0.443 505 Q N -0.521 119.206 119.800 -0.122 0.000 2.084 505 Q HA -0.127 4.208 4.340 -0.007 0.000 0.202 505 Q C 2.201 178.127 176.000 -0.124 0.000 0.978 505 Q CA 2.111 57.865 55.803 -0.082 0.000 0.844 505 Q CB -0.855 27.877 28.738 -0.010 0.000 0.898 505 Q HN 0.696 nan 8.270 nan 0.000 0.426 506 T N 1.675 116.081 114.554 -0.247 0.000 2.812 506 T HA -0.085 4.261 4.350 -0.007 0.000 0.264 506 T C 1.895 176.481 174.700 -0.189 0.000 1.042 506 T CA 0.548 62.500 62.100 -0.247 0.000 1.140 506 T CB -0.288 68.297 68.868 -0.472 0.000 0.870 506 T HN 0.064 nan 8.240 nan 0.000 0.445 507 L N 1.589 122.684 121.223 -0.213 0.000 2.081 507 L HA -0.139 4.197 4.340 -0.007 0.000 0.212 507 L C 2.366 179.153 176.870 -0.139 0.000 1.080 507 L CA 1.733 56.463 54.840 -0.184 0.000 0.754 507 L CB -0.741 41.192 42.059 -0.209 0.000 0.893 507 L HN 0.286 nan 8.230 nan 0.000 0.433 508 Q N -1.107 118.624 119.800 -0.115 0.000 2.364 508 Q HA -0.174 4.162 4.340 -0.007 0.000 0.209 508 Q C 1.249 177.207 176.000 -0.070 0.000 0.977 508 Q CA 1.097 56.849 55.803 -0.085 0.000 0.885 508 Q CB 0.040 28.740 28.738 -0.062 0.000 0.941 508 Q HN 0.384 nan 8.270 nan 0.000 0.464 509 R N -0.715 119.741 120.500 -0.072 0.000 2.509 509 R HA 0.278 4.614 4.340 -0.007 0.000 0.300 509 R C -0.361 175.895 176.300 -0.073 0.000 0.985 509 R CA -0.019 56.048 56.100 -0.055 0.000 1.092 509 R CB 0.768 31.051 30.300 -0.028 0.000 1.237 509 R HN 0.039 nan 8.270 nan 0.000 0.546 510 A N 2.223 124.984 122.820 -0.099 0.000 2.425 510 A HA 0.394 4.710 4.320 -0.007 0.000 0.242 510 A C -1.850 175.671 177.584 -0.106 0.000 1.077 510 A CA -0.956 51.012 52.037 -0.116 0.000 0.781 510 A CB -0.223 18.688 19.000 -0.148 0.000 1.020 510 A HN 0.035 nan 8.150 nan 0.000 0.494 511 P HA 0.465 nan 4.420 nan 0.000 0.276 511 P C -0.983 176.244 177.300 -0.122 0.000 1.244 511 P CA -0.344 62.676 63.100 -0.133 0.000 0.801 511 P CB 0.653 32.269 31.700 -0.140 0.000 1.006 512 L N 2.810 123.954 121.223 -0.132 0.000 2.358 512 L HA 0.526 4.862 4.340 -0.007 0.000 0.268 512 L C -2.128 174.634 176.870 -0.180 0.000 1.032 512 L CA -2.166 52.586 54.840 -0.146 0.000 0.805 512 L CB 0.309 42.316 42.059 -0.086 0.000 1.253 512 L HN 0.284 nan 8.230 nan 0.000 0.452 513 P HA 0.002 nan 4.420 nan 0.000 0.267 513 P C 0.495 177.726 177.300 -0.114 0.000 1.200 513 P CA -0.263 62.717 63.100 -0.201 0.000 0.772 513 P CB 0.491 32.024 31.700 -0.278 0.000 0.855 514 L N 3.408 124.565 121.223 -0.109 0.000 2.083 514 L HA -0.056 4.280 4.340 -0.007 0.000 0.209 514 L C 2.156 178.915 176.870 -0.185 0.000 1.083 514 L CA 2.490 57.227 54.840 -0.171 0.000 0.752 514 L CB -1.526 40.440 42.059 -0.155 0.000 0.899 514 L HN 0.525 nan 8.230 nan 0.000 0.433 515 G N -2.104 106.664 108.800 -0.054 0.000 2.432 515 G HA2 -0.297 3.658 3.960 -0.007 0.000 0.219 515 G HA3 -0.297 3.658 3.960 -0.007 0.000 0.219 515 G C 1.256 176.210 174.900 0.090 0.000 1.135 515 G CA 1.011 46.106 45.100 -0.008 0.000 0.767 515 G HN 0.533 nan 8.290 nan 0.000 0.550 516 H N 0.409 119.479 119.070 0.001 0.000 2.326 516 H HA 0.022 4.574 4.556 -0.007 0.000 0.301 516 H C 2.667 178.008 175.328 0.022 0.000 1.081 516 H CA 0.868 57.007 56.048 0.151 0.000 1.334 516 H CB -0.142 29.752 29.762 0.221 0.000 1.385 516 H HN 0.199 nan 8.280 nan 0.000 0.504 517 I N 0.998 121.576 120.570 0.014 0.000 2.226 517 I HA -0.227 3.939 4.170 -0.007 0.000 0.245 517 I C 2.002 177.975 176.117 -0.240 0.000 1.100 517 I CA 1.299 62.540 61.300 -0.098 0.000 1.374 517 I CB -0.893 36.996 38.000 -0.185 0.000 1.057 517 I HN 0.250 nan 8.210 nan 0.000 0.413 518 K N 0.262 120.348 120.400 -0.524 0.000 2.063 518 K HA -0.224 4.092 4.320 -0.007 0.000 0.208 518 K C 2.247 178.741 176.600 -0.176 0.000 1.048 518 K CA 1.344 57.270 56.287 -0.600 0.000 0.928 518 K CB -0.180 31.988 32.500 -0.553 0.000 0.713 518 K HN 0.053 nan 8.250 nan 0.000 0.442 519 R N 1.316 121.774 120.500 -0.069 0.000 2.081 519 R HA -0.014 4.322 4.340 -0.007 0.000 0.235 519 R C 2.095 178.374 176.300 -0.036 0.000 1.131 519 R CA 1.377 57.489 56.100 0.021 0.000 0.960 519 R CB -0.340 30.050 30.300 0.149 0.000 0.856 519 R HN 0.150 nan 8.270 nan 0.000 0.436 520 M N -0.077 119.435 119.600 -0.148 0.000 2.108 520 M HA -0.228 4.248 4.480 -0.007 0.000 0.261 520 M C 2.039 178.116 176.300 -0.373 0.000 1.066 520 M CA 2.039 57.049 55.300 -0.483 0.000 1.107 520 M CB -0.113 32.186 32.600 -0.502 0.000 1.356 520 M HN 0.195 nan 8.290 nan 0.000 0.406 521 Q N 0.714 120.505 119.800 -0.016 0.000 2.084 521 Q HA -0.233 4.103 4.340 -0.007 0.000 0.202 521 Q C 1.645 177.629 176.000 -0.027 0.000 0.978 521 Q CA 2.286 58.139 55.803 0.083 0.000 0.844 521 Q CB -0.382 28.706 28.738 0.584 0.000 0.898 521 Q HN 0.644 nan 8.270 nan 0.000 0.426 522 E N -0.893 119.293 120.200 -0.023 0.000 2.085 522 E HA -0.167 4.179 4.350 -0.007 0.000 0.194 522 E C 1.621 178.164 176.600 -0.095 0.000 0.994 522 E CA 1.995 58.377 56.400 -0.029 0.000 0.801 522 E CB 0.071 29.762 29.700 -0.016 0.000 0.743 522 E HN 0.379 nan 8.360 nan 0.000 0.453 523 V N -2.350 117.435 119.914 -0.215 0.000 3.263 523 V HA 0.060 4.175 4.120 -0.007 0.000 0.248 523 V C 1.330 177.291 176.094 -0.221 0.000 1.145 523 V CA 0.410 62.562 62.300 -0.247 0.000 1.107 523 V CB -0.353 31.278 31.823 -0.320 0.000 0.797 523 V HN 0.176 nan 8.190 nan 0.000 0.467 524 Y N 0.559 120.637 120.300 -0.369 0.000 2.444 524 Y HA 0.396 4.942 4.550 -0.007 0.000 0.252 524 Y C 1.326 176.893 175.900 -0.554 0.000 1.091 524 Y CA -0.744 56.993 58.100 -0.605 0.000 1.276 524 Y CB -0.827 36.867 38.460 -1.276 0.000 1.170 524 Y HN 0.465 nan 8.280 nan 0.000 0.517 525 N N 0.278 118.810 118.700 -0.279 0.000 2.725 525 N HA -0.249 4.487 4.740 -0.007 0.000 0.251 525 N C -0.012 175.418 175.510 -0.133 0.000 1.031 525 N CA -0.103 52.862 53.050 -0.141 0.000 0.720 525 N CB -0.932 37.525 38.487 -0.050 0.000 0.930 525 N HN 0.078 nan 8.380 nan 0.000 0.543 526 F N 0.509 120.200 119.950 -0.432 0.000 2.333 526 F HA -0.070 4.453 4.527 -0.007 0.000 0.300 526 F C 2.208 177.727 175.800 -0.469 0.000 1.083 526 F CA 0.748 58.303 58.000 -0.742 0.000 1.395 526 F CB -0.439 37.490 39.000 -1.784 0.000 1.056 526 F HN 0.299 nan 8.300 nan 0.000 0.529 527 N N 0.113 118.846 118.700 0.054 0.000 2.364 527 N HA -0.097 4.639 4.740 -0.007 0.000 0.183 527 N C 1.919 177.496 175.510 0.111 0.000 1.022 527 N CA 1.060 54.251 53.050 0.236 0.000 0.883 527 N CB -0.342 38.291 38.487 0.243 0.000 0.965 527 N HN 0.243 nan 8.380 nan 0.000 0.438 528 A N 0.020 122.875 122.820 0.057 0.000 2.178 528 A HA 0.175 4.491 4.320 -0.007 0.000 0.211 528 A C 0.896 178.495 177.584 0.025 0.000 1.157 528 A CA -0.104 51.954 52.037 0.035 0.000 0.780 528 A CB -0.032 18.981 19.000 0.022 0.000 0.828 528 A HN 0.131 nan 8.150 nan 0.000 0.476 529 I N 1.226 121.810 120.570 0.023 0.000 2.416 529 I HA 0.076 4.242 4.170 -0.007 0.000 0.288 529 I C 0.249 176.365 176.117 -0.001 0.000 1.051 529 I CA -0.412 60.889 61.300 0.002 0.000 1.375 529 I CB 0.878 38.864 38.000 -0.024 0.000 1.407 529 I HN 0.165 nan 8.210 nan 0.000 0.516 530 N N 3.787 122.482 118.700 -0.008 0.000 2.236 530 N HA -0.022 4.714 4.740 -0.007 0.000 0.196 530 N C 0.465 175.964 175.510 -0.019 0.000 1.114 530 N CA 0.091 53.135 53.050 -0.009 0.000 0.859 530 N CB -0.008 38.477 38.487 -0.004 0.000 0.982 530 N HN 0.549 nan 8.380 nan 0.000 0.493 531 N N 2.059 120.743 118.700 -0.027 0.000 2.374 531 N HA -0.082 4.654 4.740 -0.007 0.000 0.269 531 N C 1.213 176.692 175.510 -0.053 0.000 1.310 531 N CA 0.235 53.267 53.050 -0.029 0.000 0.877 531 N CB 0.757 39.216 38.487 -0.047 0.000 1.096 531 N HN 0.171 nan 8.380 nan 0.000 0.484 532 S N 3.643 119.316 115.700 -0.047 0.000 2.382 532 S HA -0.118 4.348 4.470 -0.007 0.000 0.228 532 S C 1.287 175.686 174.600 -0.335 0.000 1.027 532 S CA 0.660 58.750 58.200 -0.184 0.000 0.991 532 S CB -0.038 63.134 63.200 -0.046 0.000 0.823 532 S HN 0.614 nan 8.310 nan 0.000 0.469 533 E N 1.584 121.744 120.200 -0.067 0.000 2.031 533 E HA -0.053 4.293 4.350 -0.007 0.000 0.193 533 E C 2.185 178.791 176.600 0.010 0.000 0.994 533 E CA 1.322 57.748 56.400 0.044 0.000 0.800 533 E CB -0.484 29.306 29.700 0.148 0.000 0.752 533 E HN 0.613 nan 8.360 nan 0.000 0.447 534 I N 0.688 121.228 120.570 -0.050 0.000 2.179 534 I HA -0.271 3.895 4.170 -0.007 0.000 0.242 534 I C 2.867 178.929 176.117 -0.091 0.000 1.088 534 I CA 1.150 62.385 61.300 -0.109 0.000 1.357 534 I CB -0.269 37.634 38.000 -0.161 0.000 1.051 534 I HN 0.018 nan 8.210 nan 0.000 0.409 535 R N 0.602 121.061 120.500 -0.069 0.000 2.081 535 R HA -0.228 4.108 4.340 -0.007 0.000 0.235 535 R C 2.452 178.742 176.300 -0.016 0.000 1.131 535 R CA 1.661 57.763 56.100 0.003 0.000 0.960 535 R CB -0.427 29.858 30.300 -0.024 0.000 0.856 535 R HN 0.232 nan 8.270 nan 0.000 0.436 536 F N 1.598 121.356 119.950 -0.319 0.000 2.043 536 F HA -0.271 4.251 4.527 -0.008 0.000 0.297 536 F C 2.103 177.797 175.800 -0.176 0.000 1.118 536 F CA 2.003 59.794 58.000 -0.349 0.000 1.202 536 F CB -0.347 38.266 39.000 -0.645 0.000 0.965 536 F HN -0.059 nan 8.300 nan 0.000 0.482 537 R N -0.427 119.835 120.500 -0.397 0.000 2.081 537 R HA -0.227 4.109 4.340 -0.007 0.000 0.235 537 R C 2.421 178.560 176.300 -0.269 0.000 1.131 537 R CA 1.694 57.518 56.100 -0.461 0.000 0.960 537 R CB -1.224 28.925 30.300 -0.250 0.000 0.856 537 R HN 0.683 nan 8.270 nan 0.000 0.436 538 W N 1.742 122.838 121.300 -0.341 0.000 2.335 538 W HA -0.219 4.437 4.660 -0.007 0.000 0.311 538 W C 1.365 177.774 176.519 -0.182 0.000 1.213 538 W CA 1.288 58.482 57.345 -0.250 0.000 1.274 538 W CB -0.202 29.125 29.460 -0.223 0.000 1.148 538 W HN 0.083 nan 8.180 nan 0.000 0.498 539 L N 0.578 121.579 121.223 -0.370 0.000 2.083 539 L HA -0.198 4.137 4.340 -0.007 0.000 0.209 539 L C 2.885 179.501 176.870 -0.424 0.000 1.083 539 L CA 1.265 55.821 54.840 -0.474 0.000 0.752 539 L CB -0.836 41.060 42.059 -0.271 0.000 0.899 539 L HN -0.037 nan 8.230 nan 0.000 0.433 540 R N -0.288 119.955 120.500 -0.428 0.000 2.081 540 R HA -0.177 4.159 4.340 -0.007 0.000 0.235 540 R C 2.230 178.319 176.300 -0.351 0.000 1.131 540 R CA 1.219 57.079 56.100 -0.399 0.000 0.960 540 R CB -0.477 29.500 30.300 -0.538 0.000 0.856 540 R HN 0.186 nan 8.270 nan 0.000 0.436 541 L N 0.713 121.721 121.223 -0.357 0.000 2.046 541 L HA -0.196 4.140 4.340 -0.007 0.000 0.208 541 L C 2.170 178.833 176.870 -0.345 0.000 1.077 541 L CA 1.683 56.343 54.840 -0.301 0.000 0.747 541 L CB -0.556 41.374 42.059 -0.215 0.000 0.896 541 L HN 0.182 nan 8.230 nan 0.000 0.432 542 C N -0.477 118.525 119.300 -0.498 0.000 2.429 542 C HA -0.152 4.304 4.460 -0.007 0.000 0.277 542 C C 2.703 177.528 174.990 -0.276 0.000 1.262 542 C CA 0.614 59.391 59.018 -0.402 0.000 1.733 542 C CB -0.936 26.464 27.740 -0.567 0.000 2.010 542 C HN 0.555 nan 8.230 nan 0.000 0.483 543 I N 0.637 121.021 120.570 -0.310 0.000 2.233 543 I HA -0.156 4.010 4.170 -0.007 0.000 0.243 543 I C 2.536 178.388 176.117 -0.442 0.000 1.093 543 I CA 1.596 62.708 61.300 -0.313 0.000 1.380 543 I CB -1.568 36.325 38.000 -0.179 0.000 1.067 543 I HN 0.506 nan 8.210 nan 0.000 0.413 544 Q N 0.086 119.692 119.800 -0.322 0.000 2.291 544 Q HA -0.088 4.248 4.340 -0.007 0.000 0.205 544 Q C 1.860 177.677 176.000 -0.306 0.000 0.970 544 Q CA 1.222 56.853 55.803 -0.288 0.000 0.876 544 Q CB -0.046 28.563 28.738 -0.214 0.000 0.935 544 Q HN 0.346 nan 8.270 nan 0.000 0.455 545 S N 0.207 115.726 115.700 -0.301 0.000 2.605 545 S HA 0.077 4.543 4.470 -0.007 0.000 0.217 545 S C -0.228 174.199 174.600 -0.288 0.000 0.958 545 S CA -0.055 57.995 58.200 -0.251 0.000 0.919 545 S CB 0.228 63.309 63.200 -0.198 0.000 0.780 545 S HN 0.277 nan 8.310 nan 0.000 0.507 546 K N 0.015 120.101 120.400 -0.523 0.000 3.161 546 K HA -0.166 4.150 4.320 -0.007 0.000 0.270 546 K C -0.948 175.553 176.600 -0.165 0.000 1.115 546 K CA 0.413 56.225 56.287 -0.793 0.000 0.789 546 K CB -1.793 30.440 32.500 -0.445 0.000 1.256 546 K HN 0.463 nan 8.250 nan 0.000 0.492 547 W N 2.878 124.007 121.300 -0.285 0.000 2.357 547 W HA 0.202 4.858 4.660 -0.008 0.000 0.317 547 W C 0.984 177.541 176.519 0.063 0.000 1.101 547 W CA -0.819 56.477 57.345 -0.081 0.000 1.380 547 W CB 0.112 29.487 29.460 -0.142 0.000 1.266 547 W HN 0.147 nan 8.180 nan 0.000 0.419 548 E N 1.954 122.396 120.200 0.402 0.000 2.160 548 E HA -0.250 4.096 4.350 -0.007 0.000 0.195 548 E C 1.146 177.695 176.600 -0.084 0.000 0.991 548 E CA 1.674 58.200 56.400 0.210 0.000 0.810 548 E CB 0.295 30.099 29.700 0.173 0.000 0.742 548 E HN 0.392 nan 8.360 nan 0.000 0.466 549 D N 0.371 120.542 120.400 -0.382 0.000 2.182 549 D HA -0.139 4.497 4.640 -0.007 0.000 0.201 549 D C 1.679 177.635 176.300 -0.573 0.000 0.986 549 D CA 1.229 54.882 54.000 -0.578 0.000 0.847 549 D CB -0.175 40.018 40.800 -1.012 0.000 0.942 549 D HN 0.199 nan 8.370 nan 0.000 0.467 550 A N -0.051 122.388 122.820 -0.636 0.000 2.167 550 A HA -0.002 4.314 4.320 -0.007 0.000 0.214 550 A C 2.149 179.593 177.584 -0.233 0.000 1.151 550 A CA 0.202 51.974 52.037 -0.441 0.000 0.735 550 A CB -0.507 18.238 19.000 -0.424 0.000 0.802 550 A HN 0.174 nan 8.150 nan 0.000 0.467 551 I N 0.825 121.310 120.570 -0.142 0.000 2.099 551 I HA -0.181 3.985 4.170 -0.007 0.000 0.239 551 I C -0.234 175.819 176.117 -0.108 0.000 1.066 551 I CA 1.686 62.942 61.300 -0.073 0.000 1.324 551 I CB -1.053 36.926 38.000 -0.035 0.000 1.037 551 I HN 0.241 nan 8.210 nan 0.000 0.401 552 P HA -0.157 nan 4.420 nan 0.000 0.217 552 P C 1.936 179.171 177.300 -0.108 0.000 1.150 552 P CA 1.619 64.660 63.100 -0.099 0.000 0.832 552 P CB -0.097 31.550 31.700 -0.088 0.000 0.787 553 L N -0.468 120.678 121.223 -0.129 0.000 2.017 553 L HA -0.141 4.195 4.340 -0.007 0.000 0.208 553 L C 2.816 179.611 176.870 -0.125 0.000 1.073 553 L CA 1.820 56.591 54.840 -0.116 0.000 0.745 553 L CB -1.467 40.516 42.059 -0.126 0.000 0.894 553 L HN -0.047 nan 8.230 nan 0.000 0.432 554 A N 0.211 122.940 122.820 -0.152 0.000 1.898 554 A HA -0.134 4.182 4.320 -0.007 0.000 0.216 554 A C 2.289 179.751 177.584 -0.202 0.000 1.181 554 A CA 1.269 53.208 52.037 -0.165 0.000 0.620 554 A CB -0.691 18.210 19.000 -0.164 0.000 0.819 554 A HN 0.331 nan 8.150 nan 0.000 0.442 555 L N -0.586 120.520 121.223 -0.195 0.000 2.042 555 L HA -0.227 4.109 4.340 -0.007 0.000 0.210 555 L C 2.651 179.391 176.870 -0.217 0.000 1.076 555 L CA 2.031 56.727 54.840 -0.240 0.000 0.749 555 L CB -0.340 41.628 42.059 -0.152 0.000 0.893 555 L HN 0.503 nan 8.230 nan 0.000 0.432 556 K N 0.187 120.502 120.400 -0.142 0.000 2.025 556 K HA -0.227 4.089 4.320 -0.007 0.000 0.207 556 K C 2.253 178.793 176.600 -0.100 0.000 1.049 556 K CA 1.535 57.762 56.287 -0.101 0.000 0.933 556 K CB -0.107 32.354 32.500 -0.065 0.000 0.714 556 K HN 0.127 nan 8.250 nan 0.000 0.438 557 M N 0.334 119.873 119.600 -0.101 0.000 2.117 557 M HA -0.139 4.336 4.480 -0.007 0.000 0.262 557 M C 2.003 178.253 176.300 -0.083 0.000 1.065 557 M CA 1.780 57.035 55.300 -0.075 0.000 1.114 557 M CB -0.121 32.437 32.600 -0.070 0.000 1.361 557 M HN 0.296 nan 8.290 nan 0.000 0.408 558 A N -0.312 122.399 122.820 -0.181 0.000 1.940 558 A HA -0.180 4.136 4.320 -0.007 0.000 0.219 558 A C 2.078 179.583 177.584 -0.131 0.000 1.176 558 A CA 2.312 54.196 52.037 -0.255 0.000 0.631 558 A CB -1.100 17.456 19.000 -0.739 0.000 0.814 558 A HN 0.706 nan 8.150 nan 0.000 0.446 559 T N -3.867 110.588 114.554 -0.166 0.000 2.990 559 T HA 0.178 4.524 4.350 -0.007 0.000 0.249 559 T C 1.373 176.046 174.700 -0.046 0.000 1.039 559 T CA 0.709 62.723 62.100 -0.144 0.000 1.036 559 T CB 0.021 68.623 68.868 -0.444 0.000 0.994 559 T HN 0.523 nan 8.240 nan 0.000 0.489 560 E N 1.148 121.332 120.200 -0.027 0.000 2.358 560 E HA 0.046 4.391 4.350 -0.007 0.000 0.195 560 E C 0.540 177.165 176.600 0.041 0.000 1.010 560 E CA 0.424 56.835 56.400 0.018 0.000 0.856 560 E CB 0.145 29.851 29.700 0.009 0.000 0.795 560 E HN 0.740 nan 8.360 nan 0.000 0.504 561 Q N -1.912 117.917 119.800 0.048 0.000 2.544 561 Q HA 0.558 4.894 4.340 -0.007 0.000 0.291 561 Q C 0.135 176.181 176.000 0.076 0.000 1.068 561 Q CA -0.883 54.964 55.803 0.072 0.000 0.785 561 Q CB 1.152 29.946 28.738 0.095 0.000 1.481 561 Q HN -0.050 nan 8.270 nan 0.000 0.430 562 G N -0.195 108.641 108.800 0.061 0.000 4.238 562 G HA2 0.139 4.095 3.960 -0.007 0.000 0.292 562 G HA3 0.139 4.095 3.960 -0.007 0.000 0.292 562 G C -0.645 174.206 174.900 -0.081 0.000 1.036 562 G CA -0.583 44.536 45.100 0.033 0.000 0.812 562 G HN 0.435 nan 8.290 nan 0.000 0.489 563 R N 0.814 121.251 120.500 -0.105 0.000 2.421 563 R HA 0.220 4.555 4.340 -0.007 0.000 0.305 563 R C 1.516 177.612 176.300 -0.341 0.000 1.039 563 R CA -0.281 55.646 56.100 -0.288 0.000 1.003 563 R CB 0.245 30.328 30.300 -0.360 0.000 0.959 563 R HN 0.193 nan 8.270 nan 0.000 0.427 564 M N 3.580 122.926 119.600 -0.425 0.000 2.202 564 M HA -0.230 4.246 4.480 -0.007 0.000 0.262 564 M C 2.014 178.143 176.300 -0.284 0.000 1.063 564 M CA 1.754 56.862 55.300 -0.320 0.000 1.097 564 M CB -0.226 32.141 32.600 -0.389 0.000 1.382 564 M HN 0.625 nan 8.290 nan 0.000 0.413 565 K N 0.274 120.410 120.400 -0.440 0.000 2.160 565 K HA -0.185 4.131 4.320 -0.007 0.000 0.206 565 K C 1.187 177.452 176.600 -0.560 0.000 1.047 565 K CA 1.545 57.527 56.287 -0.508 0.000 0.930 565 K CB 0.114 32.147 32.500 -0.777 0.000 0.720 565 K HN 0.189 nan 8.250 nan 0.000 0.450 566 F N -0.673 118.975 119.950 -0.502 0.000 2.490 566 F HA 0.139 4.662 4.527 -0.007 0.000 0.280 566 F C 2.380 178.101 175.800 -0.131 0.000 1.030 566 F CA 0.382 58.016 58.000 -0.611 0.000 1.367 566 F CB -0.826 37.891 39.000 -0.472 0.000 1.131 566 F HN -0.127 nan 8.300 nan 0.000 0.632 567 T N 0.810 115.427 114.554 0.104 0.000 2.746 567 T HA -0.138 4.208 4.350 -0.007 0.000 0.267 567 T C 2.144 176.984 174.700 0.233 0.000 1.039 567 T CA 1.438 63.635 62.100 0.162 0.000 1.142 567 T CB -0.166 68.801 68.868 0.166 0.000 0.866 567 T HN 0.116 nan 8.240 nan 0.000 0.444 568 R N 0.668 121.244 120.500 0.126 0.000 2.062 568 R HA -0.042 4.294 4.340 -0.007 0.000 0.231 568 R C -0.470 175.919 176.300 0.148 0.000 1.136 568 R CA 1.427 57.599 56.100 0.120 0.000 0.948 568 R CB -1.290 29.025 30.300 0.024 0.000 0.845 568 R HN 0.350 nan 8.270 nan 0.000 0.430 569 P HA -0.094 nan 4.420 nan 0.000 0.219 569 P C 1.115 178.513 177.300 0.163 0.000 1.150 569 P CA 1.083 64.293 63.100 0.183 0.000 0.814 569 P CB 0.023 31.920 31.700 0.329 0.000 0.787 570 L N -2.427 118.918 121.223 0.203 0.000 1.994 570 L HA -0.169 4.167 4.340 -0.007 0.000 0.208 570 L C 2.339 179.206 176.870 -0.005 0.000 1.071 570 L CA 1.522 56.395 54.840 0.054 0.000 0.745 570 L CB -1.043 41.016 42.059 -0.000 0.000 0.892 570 L HN -0.098 nan 8.230 nan 0.000 0.431 571 F N 0.454 120.419 119.950 0.025 0.000 2.126 571 F HA -0.250 4.273 4.527 -0.007 0.000 0.299 571 F C 2.650 178.441 175.800 -0.014 0.000 1.096 571 F CA 1.575 59.570 58.000 -0.008 0.000 1.255 571 F CB -0.386 38.594 39.000 -0.035 0.000 0.997 571 F HN -0.059 nan 8.300 nan 0.000 0.479 572 K N 0.020 120.527 120.400 0.179 0.000 2.057 572 K HA -0.189 4.127 4.320 -0.007 0.000 0.207 572 K C 1.699 178.345 176.600 0.075 0.000 1.049 572 K CA 1.765 58.108 56.287 0.094 0.000 0.931 572 K CB -0.162 32.368 32.500 0.049 0.000 0.714 572 K HN 0.115 nan 8.250 nan 0.000 0.440 573 D N 0.586 121.017 120.400 0.051 0.000 2.097 573 D HA -0.127 4.509 4.640 -0.007 0.000 0.197 573 D C 1.860 178.207 176.300 0.079 0.000 0.984 573 D CA 0.925 54.938 54.000 0.022 0.000 0.826 573 D CB -0.125 40.649 40.800 -0.043 0.000 0.973 573 D HN 0.138 nan 8.370 nan 0.000 0.460 574 L N 0.494 121.762 121.223 0.075 0.000 2.083 574 L HA -0.145 4.191 4.340 -0.007 0.000 0.209 574 L C 2.391 179.349 176.870 0.147 0.000 1.083 574 L CA 1.154 56.059 54.840 0.108 0.000 0.752 574 L CB -0.353 41.715 42.059 0.015 0.000 0.899 574 L HN -0.011 nan 8.230 nan 0.000 0.433 575 A N -0.269 122.641 122.820 0.150 0.000 1.968 575 A HA -0.025 4.291 4.320 -0.007 0.000 0.217 575 A C 2.451 180.201 177.584 0.278 0.000 1.169 575 A CA 1.357 53.518 52.037 0.208 0.000 0.638 575 A CB -0.513 18.583 19.000 0.160 0.000 0.812 575 A HN 0.371 nan 8.150 nan 0.000 0.446 576 A N -1.490 121.439 122.820 0.181 0.000 2.119 576 A HA 0.229 4.545 4.320 -0.007 0.000 0.216 576 A C 0.684 178.387 177.584 0.200 0.000 1.152 576 A CA 0.236 52.357 52.037 0.140 0.000 0.708 576 A CB -0.327 18.717 19.000 0.073 0.000 0.805 576 A HN 0.460 nan 8.150 nan 0.000 0.460 577 F N 2.381 122.354 119.950 0.039 0.000 2.421 577 F HA 0.308 4.830 4.527 -0.008 0.000 0.358 577 F C 0.961 176.791 175.800 0.051 0.000 1.115 577 F CA -1.913 56.100 58.000 0.023 0.000 1.160 577 F CB 0.630 39.632 39.000 0.003 0.000 1.123 577 F HN 0.327 nan 8.300 nan 0.000 0.508 578 D N 4.134 124.615 120.400 0.134 0.000 2.158 578 D HA -0.239 4.397 4.640 -0.007 0.000 0.197 578 D C 1.341 177.494 176.300 -0.245 0.000 0.995 578 D CA 1.467 55.438 54.000 -0.048 0.000 0.846 578 D CB -0.215 40.576 40.800 -0.014 0.000 0.941 578 D HN 0.448 nan 8.370 nan 0.000 0.456 579 K N -0.001 119.991 120.400 -0.680 0.000 2.209 579 K HA -0.024 4.292 4.320 -0.007 0.000 0.204 579 K C 1.963 178.265 176.600 -0.497 0.000 1.048 579 K CA 1.361 57.241 56.287 -0.678 0.000 0.940 579 K CB -0.090 31.849 32.500 -0.935 0.000 0.729 579 K HN 0.454 nan 8.250 nan 0.000 0.451 580 S N -1.068 114.334 115.700 -0.497 0.000 2.559 580 S HA 0.013 4.479 4.470 -0.007 0.000 0.226 580 S C 1.614 176.183 174.600 -0.051 0.000 1.000 580 S CA -0.403 57.675 58.200 -0.204 0.000 0.948 580 S CB -0.176 62.956 63.200 -0.113 0.000 0.870 580 S HN 0.282 nan 8.310 nan 0.000 0.497 581 H N 2.555 121.573 119.070 -0.087 0.000 2.289 581 H HA -0.156 4.396 4.556 -0.007 0.000 0.296 581 H C 0.984 176.318 175.328 0.009 0.000 1.091 581 H CA 2.463 58.504 56.048 -0.011 0.000 1.274 581 H CB -0.370 29.385 29.762 -0.012 0.000 1.364 581 H HN 0.340 nan 8.280 nan 0.000 0.490 582 D N 0.431 120.828 120.400 -0.005 0.000 2.117 582 D HA -0.137 4.498 4.640 -0.007 0.000 0.197 582 D C 2.506 178.776 176.300 -0.051 0.000 0.987 582 D CA 0.998 54.977 54.000 -0.034 0.000 0.829 582 D CB -0.422 40.400 40.800 0.035 0.000 0.961 582 D HN 0.532 nan 8.370 nan 0.000 0.460 583 Q N 0.137 119.918 119.800 -0.032 0.000 2.124 583 Q HA -0.086 4.249 4.340 -0.007 0.000 0.202 583 Q C 2.174 178.196 176.000 0.036 0.000 0.977 583 Q CA 1.445 57.247 55.803 -0.003 0.000 0.850 583 Q CB -0.106 28.621 28.738 -0.018 0.000 0.901 583 Q HN 0.246 nan 8.270 nan 0.000 0.429 584 A N 0.481 123.311 122.820 0.017 0.000 1.877 584 A HA -0.170 4.146 4.320 -0.007 0.000 0.216 584 A C 2.303 179.995 177.584 0.180 0.000 1.186 584 A CA 1.759 53.878 52.037 0.138 0.000 0.620 584 A CB -1.053 18.008 19.000 0.101 0.000 0.822 584 A HN 0.365 nan 8.150 nan 0.000 0.443 585 V N -1.080 118.821 119.914 -0.021 0.000 2.453 585 V HA -0.165 3.951 4.120 -0.007 0.000 0.247 585 V C 2.315 178.470 176.094 0.103 0.000 1.048 585 V CA 2.347 64.654 62.300 0.012 0.000 1.049 585 V CB -0.892 30.868 31.823 -0.105 0.000 0.672 585 V HN 0.569 nan 8.190 nan 0.000 0.457 586 R N 0.272 120.812 120.500 0.067 0.000 2.081 586 R HA -0.135 4.201 4.340 -0.007 0.000 0.235 586 R C 2.368 178.745 176.300 0.128 0.000 1.131 586 R CA 2.328 58.472 56.100 0.074 0.000 0.960 586 R CB -0.721 29.608 30.300 0.047 0.000 0.856 586 R HN 0.637 nan 8.270 nan 0.000 0.436 587 T N -0.002 114.672 114.554 0.200 0.000 2.746 587 T HA -0.197 4.149 4.350 -0.007 0.000 0.267 587 T C 1.340 176.274 174.700 0.390 0.000 1.039 587 T CA 1.517 63.805 62.100 0.312 0.000 1.142 587 T CB -0.486 68.560 68.868 0.297 0.000 0.866 587 T HN 0.398 nan 8.240 nan 0.000 0.444 588 Y N 1.919 122.326 120.300 0.178 0.000 2.145 588 Y HA -0.177 4.369 4.550 -0.006 0.000 0.286 588 Y C 2.511 178.412 175.900 0.001 0.000 1.145 588 Y CA 1.392 59.447 58.100 -0.074 0.000 1.148 588 Y CB -0.513 37.713 38.460 -0.391 0.000 0.981 588 Y HN 0.206 nan 8.280 nan 0.000 0.507 589 Q N 0.073 119.803 119.800 -0.117 0.000 2.135 589 Q HA -0.219 4.117 4.340 -0.007 0.000 0.204 589 Q C 2.147 178.046 176.000 -0.169 0.000 0.981 589 Q CA 2.038 57.721 55.803 -0.199 0.000 0.856 589 Q CB -0.151 28.564 28.738 -0.037 0.000 0.902 589 Q HN 0.639 nan 8.270 nan 0.000 0.425 590 E N -0.678 119.486 120.200 -0.060 0.000 2.150 590 E HA -0.173 4.173 4.350 -0.007 0.000 0.193 590 E C 1.419 177.898 176.600 -0.202 0.000 0.985 590 E CA 0.967 57.304 56.400 -0.105 0.000 0.814 590 E CB 0.077 29.734 29.700 -0.071 0.000 0.752 590 E HN 0.486 nan 8.360 nan 0.000 0.466 591 H N -0.321 118.688 119.070 -0.103 0.000 2.595 591 H HA 0.099 4.651 4.556 -0.007 0.000 0.265 591 H C 1.710 176.954 175.328 -0.140 0.000 0.953 591 H CA 0.532 56.541 56.048 -0.064 0.000 1.197 591 H CB 0.313 30.098 29.762 0.039 0.000 1.438 591 H HN -0.048 nan 8.280 nan 0.000 0.531 592 K N 1.174 121.437 120.400 -0.228 0.000 2.059 592 K HA -0.224 4.091 4.320 -0.007 0.000 0.212 592 K C 2.128 178.639 176.600 -0.149 0.000 1.050 592 K CA 1.589 57.665 56.287 -0.351 0.000 0.927 592 K CB -0.180 31.943 32.500 -0.629 0.000 0.714 592 K HN 0.286 nan 8.250 nan 0.000 0.447 593 A N 0.254 123.003 122.820 -0.119 0.000 2.067 593 A HA -0.082 4.234 4.320 -0.007 0.000 0.219 593 A C 1.888 179.457 177.584 -0.026 0.000 1.158 593 A CA 1.691 53.687 52.037 -0.068 0.000 0.661 593 A CB -0.343 18.616 19.000 -0.067 0.000 0.801 593 A HN 0.534 nan 8.150 nan 0.000 0.452 594 S N -1.717 113.979 115.700 -0.007 0.000 2.557 594 S HA 0.442 4.907 4.470 -0.007 0.000 0.223 594 S C 0.554 175.201 174.600 0.078 0.000 0.969 594 S CA -0.422 57.800 58.200 0.038 0.000 0.927 594 S CB -0.342 62.880 63.200 0.036 0.000 0.806 594 S HN 0.410 nan 8.310 nan 0.000 0.489 595 M N 1.916 121.555 119.600 0.065 0.000 2.267 595 M HA 0.293 4.769 4.480 -0.007 0.000 0.303 595 M C 0.624 176.978 176.300 0.090 0.000 1.164 595 M CA -0.608 54.755 55.300 0.104 0.000 1.060 595 M CB 0.427 33.085 32.600 0.096 0.000 1.455 595 M HN 0.284 nan 8.290 nan 0.000 0.483 596 H N 2.961 122.056 119.070 0.042 0.000 2.928 596 H HA 0.058 4.609 4.556 -0.008 0.000 0.338 596 H C -1.891 173.420 175.328 -0.028 0.000 1.047 596 H CA -0.889 55.160 56.048 0.000 0.000 1.435 596 H CB 0.965 30.737 29.762 0.016 0.000 1.428 596 H HN 0.326 nan 8.280 nan 0.000 0.590 597 P HA -0.160 nan 4.420 nan 0.000 0.216 597 P C 1.635 178.932 177.300 -0.005 0.000 1.150 597 P CA 0.729 63.741 63.100 -0.147 0.000 0.837 597 P CB 0.364 31.924 31.700 -0.233 0.000 0.786 598 V N 0.030 120.017 119.914 0.122 0.000 2.379 598 V HA -0.164 3.951 4.120 -0.007 0.000 0.245 598 V C 2.538 178.674 176.094 0.070 0.000 1.044 598 V CA 2.424 64.784 62.300 0.100 0.000 1.036 598 V CB -1.902 29.964 31.823 0.072 0.000 0.664 598 V HN 0.157 nan 8.190 nan 0.000 0.453 599 T N 0.795 115.414 114.554 0.108 0.000 2.720 599 T HA -0.209 4.137 4.350 -0.007 0.000 0.268 599 T C 2.100 176.834 174.700 0.057 0.000 1.037 599 T CA 1.710 63.820 62.100 0.016 0.000 1.144 599 T CB -0.501 68.371 68.868 0.008 0.000 0.864 599 T HN 0.557 nan 8.240 nan 0.000 0.444 600 A N 2.116 124.998 122.820 0.104 0.000 1.883 600 A HA -0.122 4.194 4.320 -0.007 0.000 0.217 600 A C 2.319 179.995 177.584 0.153 0.000 1.186 600 A CA 1.856 53.991 52.037 0.162 0.000 0.624 600 A CB -0.758 18.294 19.000 0.085 0.000 0.822 600 A HN 0.404 nan 8.150 nan 0.000 0.444 601 M N -0.308 119.339 119.600 0.078 0.000 2.086 601 M HA -0.108 4.368 4.480 -0.007 0.000 0.261 601 M C 2.037 178.340 176.300 0.005 0.000 1.067 601 M CA 1.814 57.144 55.300 0.051 0.000 1.116 601 M CB -0.737 31.888 32.600 0.041 0.000 1.348 601 M HN 0.444 nan 8.290 nan 0.000 0.407 602 L N -0.690 120.524 121.223 -0.015 0.000 2.109 602 L HA -0.167 4.169 4.340 -0.007 0.000 0.207 602 L C 2.401 179.207 176.870 -0.107 0.000 1.086 602 L CA 0.614 55.427 54.840 -0.044 0.000 0.760 602 L CB -0.679 41.356 42.059 -0.039 0.000 0.910 602 L HN 0.108 nan 8.230 nan 0.000 0.437 603 V N 0.183 120.002 119.914 -0.158 0.000 2.358 603 V HA -0.181 3.935 4.120 -0.007 0.000 0.246 603 V C 2.660 178.386 176.094 -0.614 0.000 1.047 603 V CA 1.915 63.998 62.300 -0.360 0.000 1.035 603 V CB -1.265 30.291 31.823 -0.444 0.000 0.658 603 V HN 0.556 nan 8.190 nan 0.000 0.452 604 G N -0.111 108.342 108.800 -0.578 0.000 2.476 604 G HA2 -0.299 3.657 3.960 -0.007 0.000 0.218 604 G HA3 -0.299 3.657 3.960 -0.007 0.000 0.218 604 G C 1.675 176.434 174.900 -0.235 0.000 1.164 604 G CA 1.120 45.946 45.100 -0.457 0.000 0.768 604 G HN 0.468 nan 8.290 nan 0.000 0.560 605 K N 0.145 120.466 120.400 -0.132 0.000 2.057 605 K HA -0.073 4.243 4.320 -0.007 0.000 0.207 605 K C 2.223 178.776 176.600 -0.079 0.000 1.049 605 K CA 1.310 57.556 56.287 -0.069 0.000 0.931 605 K CB -0.120 32.365 32.500 -0.024 0.000 0.714 605 K HN 0.178 nan 8.250 nan 0.000 0.440 606 D N 0.814 121.147 120.400 -0.112 0.000 2.097 606 D HA -0.140 4.495 4.640 -0.007 0.000 0.195 606 D C 1.616 177.861 176.300 -0.093 0.000 0.989 606 D CA 1.032 54.981 54.000 -0.085 0.000 0.827 606 D CB -0.086 40.662 40.800 -0.086 0.000 0.966 606 D HN 0.013 nan 8.370 nan 0.000 0.456 607 L N 0.294 121.409 121.223 -0.181 0.000 2.552 607 L HA 0.027 4.363 4.340 -0.007 0.000 0.227 607 L C 0.517 177.343 176.870 -0.074 0.000 1.146 607 L CA 0.544 55.293 54.840 -0.152 0.000 0.858 607 L CB -0.715 41.148 42.059 -0.327 0.000 0.969 607 L HN -0.001 nan 8.230 nan 0.000 0.451 608 K N -0.788 119.570 120.400 -0.069 0.000 3.077 608 K HA -0.162 4.154 4.320 -0.007 0.000 0.264 608 K C -0.223 176.369 176.600 -0.014 0.000 1.008 608 K CA 0.782 57.055 56.287 -0.024 0.000 0.740 608 K CB -1.706 30.799 32.500 0.008 0.000 1.273 608 K HN 0.258 nan 8.250 nan 0.000 0.477 609 V N -1.878 118.009 119.914 -0.046 0.000 2.417 609 V HA 0.834 4.949 4.120 -0.007 0.000 0.291 609 V C 0.023 176.143 176.094 0.044 0.000 1.024 609 V CA -0.298 62.008 62.300 0.009 0.000 0.861 609 V CB 1.959 33.804 31.823 0.037 0.000 0.985 609 V HN 0.411 nan 8.190 nan 0.000 0.436 610 D N 0.000 120.430 120.400 0.049 0.000 6.856 610 D HA 0.000 4.636 4.640 -0.007 0.000 0.175 610 D CA 0.000 54.031 54.000 0.052 0.000 0.868 610 D CB 0.000 40.841 40.800 0.068 0.000 0.688 610 D HN 0.000 nan 8.370 nan 0.000 0.683