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 3fuj_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 GKDLKV 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 0.043 0.000 1.235 4 V CB 0.000 31.849 31.823 0.044 0.000 1.184 5 D N 4.132 124.555 120.400 0.039 0.000 2.441 5 D HA 0.300 4.935 4.640 -0.008 0.000 0.221 5 D C 1.486 177.823 176.300 0.063 0.000 1.156 5 D CA 0.583 54.610 54.000 0.045 0.000 0.896 5 D CB 1.770 42.581 40.800 0.018 0.000 1.028 5 D HN 0.939 nan 8.370 nan 0.000 0.509 6 T N -0.341 114.260 114.554 0.079 0.000 3.160 6 T HA -0.044 4.301 4.350 -0.008 0.000 0.257 6 T C 1.581 176.343 174.700 0.103 0.000 1.147 6 T CA 0.022 62.169 62.100 0.080 0.000 1.064 6 T CB -0.462 68.455 68.868 0.081 0.000 0.949 6 T HN 0.387 nan 8.240 nan 0.000 0.526 7 C N 1.069 120.448 119.300 0.132 0.000 2.799 7 C HA 0.510 4.965 4.460 -0.008 0.000 0.267 7 C C 1.273 176.328 174.990 0.108 0.000 1.257 7 C CA -0.610 58.505 59.018 0.162 0.000 1.702 7 C CB -0.903 26.987 27.740 0.250 0.000 1.934 7 C HN 0.627 nan 8.230 nan 0.000 0.594 8 S N -0.105 115.641 115.700 0.077 0.000 2.513 8 S HA 0.640 5.105 4.470 -0.008 0.000 0.299 8 S C 0.162 174.773 174.600 0.018 0.000 1.087 8 S CA -0.528 57.699 58.200 0.046 0.000 1.012 8 S CB 0.722 63.953 63.200 0.050 0.000 1.044 8 S HN 0.395 nan 8.310 nan 0.000 0.485 9 L N 2.909 124.133 121.223 0.001 0.000 2.640 9 L HA 0.407 4.743 4.340 -0.008 0.000 0.230 9 L C 1.231 178.100 176.870 -0.002 0.000 1.123 9 L CA -0.228 54.608 54.840 -0.007 0.000 0.900 9 L CB -0.465 41.581 42.059 -0.021 0.000 1.146 9 L HN 0.679 nan 8.230 nan 0.000 0.484 10 A N 0.101 122.922 122.820 0.002 0.000 2.313 10 A HA 0.400 4.715 4.320 -0.008 0.000 0.261 10 A C 0.609 178.196 177.584 0.004 0.000 1.090 10 A CA -0.188 51.850 52.037 0.000 0.000 0.807 10 A CB 0.287 19.286 19.000 -0.002 0.000 1.055 10 A HN 0.181 nan 8.150 nan 0.000 0.492 11 S N 2.432 118.135 115.700 0.004 0.000 2.552 11 S HA 0.280 4.745 4.470 -0.008 0.000 0.289 11 S C -1.950 172.653 174.600 0.005 0.000 1.304 11 S CA -0.428 57.776 58.200 0.005 0.000 1.063 11 S CB -0.081 63.123 63.200 0.006 0.000 0.848 11 S HN 0.647 nan 8.310 nan 0.000 0.499 12 P HA 0.255 nan 4.420 nan 0.000 0.277 12 P C 0.349 177.651 177.300 0.002 0.000 1.271 12 P CA -0.484 62.618 63.100 0.004 0.000 0.795 12 P CB 0.619 32.323 31.700 0.006 0.000 1.101 13 A N 0.790 123.610 122.820 -0.001 0.000 2.019 13 A HA -0.141 4.174 4.320 -0.008 0.000 0.219 13 A C 2.103 179.688 177.584 0.001 0.000 1.164 13 A CA 2.023 54.059 52.037 -0.002 0.000 0.644 13 A CB -1.697 17.300 19.000 -0.006 0.000 0.805 13 A HN 0.644 nan 8.150 nan 0.000 0.449 14 S N -0.965 114.737 115.700 0.002 0.000 2.481 14 S HA -0.002 4.463 4.470 -0.008 0.000 0.231 14 S C 1.472 176.075 174.600 0.005 0.000 0.996 14 S CA 1.156 59.359 58.200 0.004 0.000 0.942 14 S CB -0.224 62.979 63.200 0.005 0.000 0.768 14 S HN 0.233 nan 8.310 nan 0.000 0.520 15 V N 0.891 120.808 119.914 0.005 0.000 2.521 15 V HA 0.232 4.347 4.120 -0.008 0.000 0.239 15 V C 1.183 177.280 176.094 0.006 0.000 1.053 15 V CA 0.760 63.064 62.300 0.006 0.000 1.073 15 V CB 0.015 31.841 31.823 0.006 0.000 0.746 15 V HN 0.909 nan 8.190 nan 0.000 0.476 16 C N 0.527 119.830 119.300 0.005 0.000 3.239 16 C HA 0.843 5.298 4.460 -0.008 0.000 0.317 16 C C -0.855 174.138 174.990 0.005 0.000 1.310 16 C CA -1.207 57.814 59.018 0.006 0.000 1.371 16 C CB 1.760 29.504 27.740 0.007 0.000 1.714 16 C HN 0.674 nan 8.230 nan 0.000 0.473 17 R N 0.299 120.803 120.500 0.007 0.000 2.604 17 R HA 0.668 5.004 4.340 -0.008 0.000 0.281 17 R C -1.146 175.162 176.300 0.013 0.000 1.020 17 R CA -0.220 55.885 56.100 0.007 0.000 0.899 17 R CB 1.220 31.523 30.300 0.005 0.000 1.205 17 R HN 0.715 nan 8.270 nan 0.000 0.450 18 T N 3.612 118.173 114.554 0.012 0.000 2.834 18 T HA 0.109 4.454 4.350 -0.008 0.000 0.298 18 T C 0.681 175.401 174.700 0.034 0.000 0.966 18 T CA -0.476 61.636 62.100 0.021 0.000 1.141 18 T CB 0.845 69.717 68.868 0.007 0.000 0.905 18 T HN 0.428 nan 8.240 nan 0.000 0.535 19 K N 1.693 122.127 120.400 0.057 0.000 2.308 19 K HA 0.135 4.450 4.320 -0.008 0.000 0.197 19 K C 0.550 177.238 176.600 0.147 0.000 1.049 19 K CA 0.669 57.002 56.287 0.076 0.000 0.991 19 K CB 0.162 32.700 32.500 0.063 0.000 0.836 19 K HN 0.767 nan 8.250 nan 0.000 0.500 20 H N -1.219 117.874 119.070 0.039 0.000 3.079 20 H HA 0.464 5.016 4.556 -0.008 0.000 0.356 20 H C -2.027 173.351 175.328 0.082 0.000 1.221 20 H CA -0.973 55.117 56.048 0.069 0.000 1.185 20 H CB 1.367 31.166 29.762 0.063 0.000 1.882 20 H HN -0.087 nan 8.280 nan 0.000 0.543 21 L N 4.189 125.188 121.223 -0.373 0.000 2.356 21 L HA 0.381 4.717 4.340 -0.008 0.000 0.277 21 L C -1.537 175.233 176.870 -0.167 0.000 0.996 21 L CA -0.359 54.377 54.840 -0.173 0.000 0.822 21 L CB 1.320 43.283 42.059 -0.160 0.000 1.256 21 L HN 0.816 nan 8.230 nan 0.000 0.413 22 H N 5.834 124.928 119.070 0.041 0.000 2.581 22 H HA 0.390 4.942 4.556 -0.008 0.000 0.308 22 H C -1.576 173.817 175.328 0.107 0.000 1.040 22 H CA -0.784 55.345 56.048 0.134 0.000 1.231 22 H CB 1.701 31.594 29.762 0.218 0.000 1.396 22 H HN 0.656 nan 8.280 nan 0.000 0.467 23 L N 6.311 127.329 121.223 -0.341 0.000 2.272 23 L HA 0.370 4.705 4.340 -0.008 0.000 0.289 23 L C -0.488 176.210 176.870 -0.287 0.000 1.032 23 L CA -0.387 54.332 54.840 -0.202 0.000 0.810 23 L CB 0.974 42.976 42.059 -0.096 0.000 1.205 23 L HN 0.625 nan 8.230 nan 0.000 0.422 24 R N 5.438 125.851 120.500 -0.145 0.000 2.388 24 R HA 0.694 5.030 4.340 -0.008 0.000 0.314 24 R C -1.231 175.049 176.300 -0.033 0.000 0.959 24 R CA -0.380 55.676 56.100 -0.074 0.000 0.851 24 R CB 0.624 30.920 30.300 -0.007 0.000 1.168 24 R HN 0.945 nan 8.270 nan 0.000 0.472 25 C N 0.145 119.438 119.300 -0.013 0.000 3.236 25 C HA 0.828 5.283 4.460 -0.008 0.000 0.312 25 C C -0.722 174.263 174.990 -0.008 0.000 1.374 25 C CA -0.957 58.036 59.018 -0.041 0.000 1.455 25 C CB 1.772 29.499 27.740 -0.021 0.000 1.834 25 C HN 0.687 nan 8.230 nan 0.000 0.460 26 S N 0.045 115.727 115.700 -0.029 0.000 2.538 26 S HA 0.717 5.182 4.470 -0.008 0.000 0.288 26 S C -1.154 173.446 174.600 -0.000 0.000 1.108 26 S CA -0.323 57.878 58.200 0.002 0.000 0.971 26 S CB 1.357 64.553 63.200 -0.006 0.000 1.041 26 S HN 0.994 nan 8.310 nan 0.000 0.483 27 V N 4.695 124.619 119.914 0.017 0.000 2.348 27 V HA 0.354 4.469 4.120 -0.008 0.000 0.270 27 V C -0.208 175.868 176.094 -0.029 0.000 1.037 27 V CA -0.620 61.670 62.300 -0.016 0.000 0.872 27 V CB 1.204 32.958 31.823 -0.115 0.000 1.002 27 V HN 0.836 nan 8.190 nan 0.000 0.464 28 D N 4.010 124.387 120.400 -0.037 0.000 2.443 28 D HA 0.290 4.926 4.640 -0.008 0.000 0.221 28 D C 0.563 176.770 176.300 -0.156 0.000 1.097 28 D CA -0.387 53.580 54.000 -0.055 0.000 0.865 28 D CB 0.919 41.674 40.800 -0.076 0.000 1.034 28 D HN 0.349 nan 8.370 nan 0.000 0.511 29 F N 1.063 121.069 119.950 0.095 0.000 2.325 29 F HA -0.124 4.399 4.527 -0.008 0.000 0.299 29 F C 2.672 178.427 175.800 -0.074 0.000 1.090 29 F CA 1.229 59.277 58.000 0.080 0.000 1.392 29 F CB -0.295 38.820 39.000 0.192 0.000 1.053 29 F HN 0.398 nan 8.300 nan 0.000 0.521 30 T N -1.545 113.061 114.554 0.088 0.000 2.777 30 T HA -0.159 4.186 4.350 -0.008 0.000 0.266 30 T C 1.920 176.562 174.700 -0.097 0.000 1.040 30 T CA 1.072 63.179 62.100 0.012 0.000 1.141 30 T CB -0.339 68.541 68.868 0.019 0.000 0.868 30 T HN 0.254 nan 8.240 nan 0.000 0.444 31 R N 0.541 120.939 120.500 -0.171 0.000 2.300 31 R HA 0.290 4.625 4.340 -0.008 0.000 0.199 31 R C 0.171 176.199 176.300 -0.454 0.000 0.920 31 R CA -0.275 55.681 56.100 -0.240 0.000 1.046 31 R CB 0.157 30.351 30.300 -0.176 0.000 0.984 31 R HN 0.242 nan 8.270 nan 0.000 0.493 32 R N 1.264 121.301 120.500 -0.772 0.000 3.333 32 R HA -0.129 4.206 4.340 -0.008 0.000 0.256 32 R C -0.604 174.945 176.300 -1.252 0.000 1.010 32 R CA 1.359 56.398 56.100 -1.770 0.000 0.680 32 R CB -2.662 26.735 30.300 -1.505 0.000 1.102 32 R HN 0.425 nan 8.270 nan 0.000 0.440 33 T N -2.531 111.630 114.554 -0.654 0.000 2.907 33 T HA 0.757 5.102 4.350 -0.008 0.000 0.292 33 T C 0.228 174.970 174.700 0.071 0.000 1.043 33 T CA -1.104 60.901 62.100 -0.158 0.000 1.003 33 T CB 2.516 71.304 68.868 -0.132 0.000 1.084 33 T HN 0.174 nan 8.240 nan 0.000 0.483 34 L N 1.978 123.296 121.223 0.159 0.000 2.307 34 L HA 0.650 4.985 4.340 -0.008 0.000 0.284 34 L C -0.008 176.822 176.870 -0.068 0.000 1.023 34 L CA -0.656 54.234 54.840 0.082 0.000 0.810 34 L CB 1.860 44.001 42.059 0.136 0.000 1.231 34 L HN 0.809 nan 8.230 nan 0.000 0.423 35 T N 1.604 116.051 114.554 -0.178 0.000 2.876 35 T HA 0.839 5.184 4.350 -0.008 0.000 0.289 35 T C 0.095 174.539 174.700 -0.426 0.000 1.014 35 T CA -0.382 61.512 62.100 -0.344 0.000 0.986 35 T CB 2.172 70.922 68.868 -0.198 0.000 1.021 35 T HN 0.944 nan 8.240 nan 0.000 0.458 36 G N 1.461 109.852 108.800 -0.682 0.000 2.452 36 G HA2 0.496 4.451 3.960 -0.008 0.000 0.224 36 G HA3 0.496 4.451 3.960 -0.008 0.000 0.224 36 G C -1.129 173.504 174.900 -0.445 0.000 1.208 36 G CA -0.146 44.689 45.100 -0.443 0.000 0.946 36 G HN 0.984 nan 8.290 nan 0.000 0.481 37 T N -2.010 112.469 114.554 -0.125 0.000 2.861 37 T HA 0.802 5.147 4.350 -0.008 0.000 0.287 37 T C -0.365 174.485 174.700 0.250 0.000 1.003 37 T CA 0.253 62.407 62.100 0.090 0.000 0.977 37 T CB 1.873 70.779 68.868 0.064 0.000 0.996 37 T HN 1.989 nan 8.240 nan 0.000 0.448 38 A N 2.165 125.179 122.820 0.323 0.000 2.267 38 A HA 0.800 5.115 4.320 -0.008 0.000 0.315 38 A C 0.324 177.968 177.584 0.100 0.000 1.297 38 A CA -0.897 51.236 52.037 0.158 0.000 0.865 38 A CB 0.106 19.112 19.000 0.011 0.000 1.165 38 A HN 1.400 nan 8.150 nan 0.000 0.513 39 A N 3.818 126.708 122.820 0.116 0.000 2.294 39 A HA 0.612 4.928 4.320 -0.008 0.000 0.316 39 A C -0.341 177.313 177.584 0.117 0.000 1.359 39 A CA -0.266 51.849 52.037 0.129 0.000 0.956 39 A CB -0.248 18.866 19.000 0.191 0.000 1.155 39 A HN 0.801 nan 8.150 nan 0.000 0.544 40 L N 2.802 124.068 121.223 0.072 0.000 2.264 40 L HA 0.337 4.672 4.340 -0.008 0.000 0.289 40 L C 0.137 177.052 176.870 0.075 0.000 1.044 40 L CA -0.330 54.544 54.840 0.058 0.000 0.807 40 L CB 1.530 43.597 42.059 0.015 0.000 1.192 40 L HN 0.560 nan 8.230 nan 0.000 0.425 41 T N 3.223 117.841 114.554 0.108 0.000 2.729 41 T HA 0.390 4.735 4.350 -0.008 0.000 0.296 41 T C 0.037 174.774 174.700 0.062 0.000 0.928 41 T CA -0.279 61.874 62.100 0.089 0.000 1.045 41 T CB 1.031 69.966 68.868 0.113 0.000 0.902 41 T HN 0.198 nan 8.240 nan 0.000 0.500 42 V N 4.321 124.259 119.914 0.040 0.000 2.495 42 V HA 0.443 4.558 4.120 -0.008 0.000 0.298 42 V C -0.057 176.049 176.094 0.020 0.000 1.031 42 V CA -0.942 61.374 62.300 0.027 0.000 0.871 42 V CB 1.884 33.719 31.823 0.020 0.000 0.988 42 V HN 0.786 nan 8.190 nan 0.000 0.432 43 Q N 2.604 122.414 119.800 0.016 0.000 2.325 43 Q HA 0.447 4.783 4.340 -0.008 0.000 0.262 43 Q C -0.173 175.832 176.000 0.008 0.000 0.968 43 Q CA -0.232 55.577 55.803 0.011 0.000 0.877 43 Q CB 1.664 30.407 28.738 0.008 0.000 1.253 43 Q HN 0.801 nan 8.270 nan 0.000 0.448 44 S N 2.815 118.520 115.700 0.007 0.000 2.549 44 S HA 0.049 4.515 4.470 -0.008 0.000 0.283 44 S C 0.418 175.020 174.600 0.004 0.000 1.320 44 S CA -0.046 58.158 58.200 0.006 0.000 1.058 44 S CB 0.656 63.860 63.200 0.006 0.000 0.882 44 S HN 0.727 nan 8.310 nan 0.000 0.498 45 Q N 2.338 122.141 119.800 0.004 0.000 2.219 45 Q HA 0.337 4.672 4.340 -0.008 0.000 0.209 45 Q C -0.348 175.654 176.000 0.004 0.000 0.854 45 Q CA 0.299 56.104 55.803 0.003 0.000 0.960 45 Q CB 0.532 29.272 28.738 0.003 0.000 1.116 45 Q HN 0.720 nan 8.270 nan 0.000 0.500 46 E N 0.550 120.753 120.200 0.004 0.000 2.312 46 E HA 0.248 4.593 4.350 -0.008 0.000 0.267 46 E C -1.337 175.266 176.600 0.004 0.000 0.894 46 E CA -0.703 55.699 56.400 0.004 0.000 0.773 46 E CB 1.690 31.393 29.700 0.005 0.000 1.241 46 E HN -0.086 nan 8.360 nan 0.000 0.432 47 D N 0.756 121.159 120.400 0.004 0.000 2.372 47 D HA 0.025 4.661 4.640 -0.008 0.000 0.243 47 D C -0.000 176.302 176.300 0.004 0.000 1.121 47 D CA 0.485 54.487 54.000 0.004 0.000 0.898 47 D CB 0.395 41.197 40.800 0.003 0.000 1.202 47 D HN 0.469 nan 8.370 nan 0.000 0.428 48 N N 1.422 120.125 118.700 0.005 0.000 2.756 48 N HA -0.206 4.529 4.740 -0.008 0.000 0.248 48 N C -1.450 174.064 175.510 0.007 0.000 1.062 48 N CA 0.164 53.218 53.050 0.005 0.000 0.696 48 N CB -1.234 37.256 38.487 0.005 0.000 0.946 48 N HN 0.385 nan 8.380 nan 0.000 0.548 49 L N 0.636 121.863 121.223 0.007 0.000 2.281 49 L HA 0.401 4.736 4.340 -0.008 0.000 0.285 49 L C 1.225 178.101 176.870 0.010 0.000 1.074 49 L CA 0.330 55.175 54.840 0.009 0.000 0.817 49 L CB 0.718 42.782 42.059 0.009 0.000 1.168 49 L HN 0.258 nan 8.230 nan 0.000 0.434 50 R N 2.046 122.553 120.500 0.011 0.000 2.419 50 R HA 0.288 4.623 4.340 -0.008 0.000 0.235 50 R C -0.288 176.022 176.300 0.017 0.000 0.899 50 R CA 0.484 56.592 56.100 0.013 0.000 1.048 50 R CB 0.477 30.784 30.300 0.011 0.000 1.182 50 R HN 0.790 nan 8.270 nan 0.000 0.544 51 S N 0.431 116.141 115.700 0.017 0.000 2.625 51 S HA 0.688 5.154 4.470 -0.008 0.000 0.271 51 S C -1.311 173.300 174.600 0.019 0.000 1.161 51 S CA -0.989 57.223 58.200 0.021 0.000 0.820 51 S CB 2.081 65.294 63.200 0.021 0.000 1.137 51 S HN 0.043 nan 8.310 nan 0.000 0.470 52 L N -1.402 119.834 121.223 0.022 0.000 2.671 52 L HA 0.908 5.243 4.340 -0.008 0.000 0.259 52 L C -1.745 175.136 176.870 0.019 0.000 1.021 52 L CA -0.908 53.942 54.840 0.017 0.000 0.871 52 L CB 0.565 42.632 42.059 0.013 0.000 1.472 52 L HN 0.665 nan 8.230 nan 0.000 0.410 53 V N 1.904 121.826 119.914 0.012 0.000 2.604 53 V HA 0.627 4.743 4.120 -0.008 0.000 0.305 53 V C 0.128 176.222 176.094 0.001 0.000 1.043 53 V CA -0.459 61.848 62.300 0.011 0.000 0.888 53 V CB 1.991 33.821 31.823 0.010 0.000 0.995 53 V HN 0.669 nan 8.190 nan 0.000 0.429 54 L N 2.304 123.523 121.223 -0.006 0.000 2.319 54 L HA 0.626 4.961 4.340 -0.008 0.000 0.267 54 L C -0.388 176.467 176.870 -0.025 0.000 1.011 54 L CA -0.849 53.977 54.840 -0.023 0.000 0.818 54 L CB 1.937 43.971 42.059 -0.042 0.000 1.316 54 L HN 0.530 nan 8.230 nan 0.000 0.432 55 D N 1.108 121.489 120.400 -0.032 0.000 2.302 55 D HA 0.367 5.002 4.640 -0.008 0.000 0.248 55 D C -0.120 176.148 176.300 -0.052 0.000 1.094 55 D CA 0.315 54.295 54.000 -0.034 0.000 0.897 55 D CB 1.857 42.641 40.800 -0.025 0.000 1.200 55 D HN 0.626 nan 8.370 nan 0.000 0.429 56 T N -1.165 113.363 114.554 -0.044 0.000 2.864 56 T HA 0.582 4.927 4.350 -0.008 0.000 0.299 56 T C -0.749 173.933 174.700 -0.030 0.000 1.166 56 T CA -1.040 61.030 62.100 -0.051 0.000 1.007 56 T CB 2.644 71.485 68.868 -0.045 0.000 1.219 56 T HN 0.267 nan 8.240 nan 0.000 0.506 57 K N 0.978 121.366 120.400 -0.020 0.000 2.656 57 K HA 0.318 4.633 4.320 -0.008 0.000 0.253 57 K C -1.087 175.525 176.600 0.019 0.000 1.002 57 K CA -0.446 55.843 56.287 0.004 0.000 0.880 57 K CB 0.801 33.311 32.500 0.018 0.000 1.232 57 K HN 0.814 nan 8.250 nan 0.000 0.456 58 D N 2.418 122.831 120.400 0.021 0.000 2.772 58 D HA -0.205 4.430 4.640 -0.008 0.000 0.233 58 D C -0.461 175.863 176.300 0.040 0.000 1.143 58 D CA 1.048 55.066 54.000 0.030 0.000 0.700 58 D CB -0.718 40.102 40.800 0.034 0.000 1.076 58 D HN 0.445 nan 8.370 nan 0.000 0.430 59 L N 0.093 121.339 121.223 0.038 0.000 2.322 59 L HA 0.362 4.697 4.340 -0.008 0.000 0.279 59 L C 0.896 177.808 176.870 0.071 0.000 1.036 59 L CA -0.407 54.472 54.840 0.065 0.000 0.807 59 L CB 1.752 43.830 42.059 0.033 0.000 1.226 59 L HN -0.218 nan 8.230 nan 0.000 0.433 60 T N 3.850 118.459 114.554 0.092 0.000 2.733 60 T HA 0.450 4.795 4.350 -0.008 0.000 0.294 60 T C 0.011 174.766 174.700 0.092 0.000 0.956 60 T CA -0.362 61.785 62.100 0.077 0.000 0.987 60 T CB 0.662 69.561 68.868 0.052 0.000 0.920 60 T HN 0.163 nan 8.240 nan 0.000 0.470 61 I N 3.465 124.082 120.570 0.079 0.000 2.315 61 I HA 0.259 4.424 4.170 -0.008 0.000 0.291 61 I C 1.371 177.522 176.117 0.057 0.000 1.006 61 I CA -0.339 60.975 61.300 0.023 0.000 1.265 61 I CB 1.311 39.230 38.000 -0.136 0.000 1.387 61 I HN 0.806 nan 8.210 nan 0.000 0.475 62 E N 6.835 127.053 120.200 0.030 0.000 2.075 62 E HA -0.005 4.340 4.350 -0.008 0.000 0.190 62 E C 0.033 176.682 176.600 0.080 0.000 0.969 62 E CA 0.848 57.280 56.400 0.053 0.000 0.815 62 E CB 0.669 30.379 29.700 0.017 0.000 0.776 62 E HN 0.728 nan 8.360 nan 0.000 0.457 63 K N -1.502 118.902 120.400 0.008 0.000 2.658 63 K HA 0.446 4.761 4.320 -0.008 0.000 0.293 63 K C -1.574 174.979 176.600 -0.079 0.000 1.026 63 K CA -0.921 55.390 56.287 0.039 0.000 0.871 63 K CB 1.860 34.404 32.500 0.074 0.000 1.524 63 K HN -0.111 nan 8.250 nan 0.000 0.400 64 V N 1.235 121.138 119.914 -0.019 0.000 2.577 64 V HA 0.462 4.577 4.120 -0.008 0.000 0.303 64 V C -1.065 175.053 176.094 0.039 0.000 1.042 64 V CA -0.791 61.490 62.300 -0.030 0.000 0.872 64 V CB 1.713 33.499 31.823 -0.061 0.000 0.998 64 V HN 0.572 nan 8.190 nan 0.000 0.423 65 V N 6.348 126.279 119.914 0.030 0.000 2.540 65 V HA 0.615 4.730 4.120 -0.008 0.000 0.302 65 V C -0.455 175.661 176.094 0.035 0.000 1.035 65 V CA -0.389 61.934 62.300 0.038 0.000 0.873 65 V CB 1.932 33.777 31.823 0.036 0.000 0.992 65 V HN 0.727 nan 8.190 nan 0.000 0.428 66 I N 4.089 124.680 120.570 0.036 0.000 2.569 66 I HA 0.487 4.653 4.170 -0.008 0.000 0.290 66 I C -0.041 176.092 176.117 0.027 0.000 1.088 66 I CA -0.736 60.583 61.300 0.031 0.000 1.047 66 I CB 2.219 40.238 38.000 0.031 0.000 1.237 66 I HN 0.622 nan 8.210 nan 0.000 0.421 67 N N 4.282 122.995 118.700 0.023 0.000 2.725 67 N HA -0.199 4.536 4.740 -0.008 0.000 0.249 67 N C 0.903 176.424 175.510 0.019 0.000 1.103 67 N CA 1.436 54.497 53.050 0.018 0.000 0.707 67 N CB -1.058 37.438 38.487 0.016 0.000 1.043 67 N HN 1.215 nan 8.380 nan 0.000 0.553 68 G N -1.642 107.170 108.800 0.022 0.000 2.184 68 G HA2 -0.328 3.627 3.960 -0.008 0.000 0.264 68 G HA3 -0.328 3.627 3.960 -0.008 0.000 0.264 68 G C -0.230 174.684 174.900 0.023 0.000 0.975 68 G CA 0.768 45.880 45.100 0.021 0.000 0.642 68 G HN 0.507 nan 8.290 nan 0.000 0.536 69 Q N 0.277 120.093 119.800 0.026 0.000 2.345 69 Q HA 0.464 4.799 4.340 -0.008 0.000 0.268 69 Q C -0.200 175.824 176.000 0.039 0.000 1.054 69 Q CA -0.720 55.100 55.803 0.029 0.000 0.835 69 Q CB 1.698 30.452 28.738 0.027 0.000 1.339 69 Q HN 0.593 nan 8.270 nan 0.000 0.447 70 E N 1.113 121.340 120.200 0.045 0.000 2.384 70 E HA 0.230 4.576 4.350 -0.008 0.000 0.266 70 E C 0.015 176.657 176.600 0.070 0.000 1.012 70 E CA -0.156 56.283 56.400 0.065 0.000 0.901 70 E CB 0.895 30.637 29.700 0.071 0.000 0.967 70 E HN 0.399 nan 8.360 nan 0.000 0.435 71 V N -0.266 119.706 119.914 0.098 0.000 3.046 71 V HA 0.513 4.628 4.120 -0.008 0.000 0.316 71 V C -0.525 175.653 176.094 0.141 0.000 1.104 71 V CA -1.309 61.049 62.300 0.095 0.000 1.006 71 V CB 1.764 33.637 31.823 0.082 0.000 1.058 71 V HN 0.418 nan 8.190 nan 0.000 0.440 72 K N 2.084 122.538 120.400 0.089 0.000 2.270 72 K HA 0.589 4.904 4.320 -0.008 0.000 0.276 72 K C -0.781 175.899 176.600 0.134 0.000 1.023 72 K CA 0.193 56.509 56.287 0.049 0.000 0.955 72 K CB 0.644 33.136 32.500 -0.012 0.000 0.975 72 K HN 0.886 nan 8.250 nan 0.000 0.471 73 Y N -1.479 118.827 120.300 0.010 0.000 2.625 73 Y HA 0.784 5.329 4.550 -0.008 0.000 0.338 73 Y C -1.455 174.450 175.900 0.007 0.000 1.123 73 Y CA -1.621 56.485 58.100 0.009 0.000 1.046 73 Y CB 1.351 39.818 38.460 0.013 0.000 1.299 73 Y HN 0.490 nan 8.280 nan 0.000 0.464 74 A N 2.364 125.243 122.820 0.098 0.000 2.455 74 A HA 0.721 5.037 4.320 -0.008 0.000 0.300 74 A C -2.089 175.566 177.584 0.119 0.000 1.040 74 A CA -0.799 51.246 52.037 0.014 0.000 0.697 74 A CB 1.357 20.345 19.000 -0.021 0.000 1.265 74 A HN 0.815 nan 8.150 nan 0.000 0.407 75 L N 2.641 123.925 121.223 0.102 0.000 2.272 75 L HA 0.554 4.889 4.340 -0.008 0.000 0.289 75 L C 1.168 178.062 176.870 0.040 0.000 1.032 75 L CA -0.283 54.610 54.840 0.089 0.000 0.810 75 L CB 1.618 43.741 42.059 0.107 0.000 1.205 75 L HN 0.930 nan 8.230 nan 0.000 0.422 76 G N 1.859 110.675 108.800 0.028 0.000 2.653 76 G HA2 0.174 4.129 3.960 -0.008 0.000 0.265 76 G HA3 0.174 4.129 3.960 -0.008 0.000 0.265 76 G C -0.334 174.569 174.900 0.004 0.000 1.237 76 G CA -0.427 44.679 45.100 0.010 0.000 0.946 76 G HN 0.588 nan 8.290 nan 0.000 0.522 77 E N -0.734 119.464 120.200 -0.003 0.000 2.413 77 E HA 0.141 4.486 4.350 -0.008 0.000 0.263 77 E C 0.882 177.473 176.600 -0.016 0.000 1.015 77 E CA -0.151 56.244 56.400 -0.008 0.000 0.916 77 E CB 0.460 30.154 29.700 -0.010 0.000 0.947 77 E HN 0.380 nan 8.360 nan 0.000 0.440 78 R N 2.717 123.207 120.500 -0.017 0.000 2.537 78 R HA -0.009 4.326 4.340 -0.008 0.000 0.280 78 R C -0.367 175.903 176.300 -0.051 0.000 1.058 78 R CA 0.377 56.459 56.100 -0.030 0.000 1.057 78 R CB 0.407 30.695 30.300 -0.020 0.000 0.973 78 R HN 0.592 nan 8.270 nan 0.000 0.438 79 Q N 3.070 122.818 119.800 -0.087 0.000 2.842 79 Q HA 0.108 4.444 4.340 -0.008 0.000 0.323 79 Q C 0.004 175.875 176.000 -0.214 0.000 1.111 79 Q CA -0.231 55.493 55.803 -0.131 0.000 1.047 79 Q CB 1.188 29.840 28.738 -0.144 0.000 1.280 79 Q HN 0.948 nan 8.270 nan 0.000 0.475 80 S N 0.652 116.272 115.700 -0.133 0.000 3.938 80 S HA -0.355 4.111 4.470 -0.008 0.000 0.624 80 S C 0.959 175.473 174.600 -0.144 0.000 2.186 80 S CA 1.958 60.093 58.200 -0.108 0.000 4.144 80 S CB -1.048 62.100 63.200 -0.088 0.000 0.230 80 S HN 0.824 nan 8.310 nan 0.000 0.755 81 Y N 0.884 121.186 120.300 0.004 0.000 2.574 81 Y HA 0.294 4.837 4.550 -0.012 0.000 0.294 81 Y C 1.962 177.843 175.900 -0.032 0.000 1.142 81 Y CA 1.232 59.327 58.100 -0.007 0.000 1.314 81 Y CB -0.508 37.944 38.460 -0.014 0.000 0.991 81 Y HN 0.386 nan 8.280 nan 0.000 0.555 82 K N 0.899 120.975 120.400 -0.540 0.000 2.366 82 K HA 0.241 4.556 4.320 -0.008 0.000 0.198 82 K C 1.333 177.853 176.600 -0.133 0.000 1.044 82 K CA 0.505 56.623 56.287 -0.281 0.000 0.973 82 K CB -0.168 32.130 32.500 -0.337 0.000 0.767 82 K HN 0.607 nan 8.250 nan 0.000 0.475 83 G N 0.727 109.459 108.800 -0.113 0.000 2.542 83 G HA2 -0.233 3.723 3.960 -0.008 0.000 0.235 83 G HA3 -0.233 3.723 3.960 -0.008 0.000 0.235 83 G C -0.706 174.160 174.900 -0.056 0.000 1.286 83 G CA -0.438 44.629 45.100 -0.056 0.000 0.904 83 G HN 0.175 nan 8.290 nan 0.000 0.577 84 S N 2.841 118.522 115.700 -0.032 0.000 2.502 84 S HA 0.729 5.194 4.470 -0.008 0.000 0.304 84 S C -2.578 172.014 174.600 -0.013 0.000 1.097 84 S CA -0.647 57.541 58.200 -0.019 0.000 1.045 84 S CB 2.683 65.882 63.200 -0.001 0.000 1.019 84 S HN 0.756 nan 8.310 nan 0.000 0.481 85 P HA 0.225 nan 4.420 nan 0.000 0.279 85 P C -1.049 176.262 177.300 0.019 0.000 1.239 85 P CA -0.475 62.624 63.100 -0.002 0.000 0.789 85 P CB 0.584 32.282 31.700 -0.003 0.000 0.933 86 M N 2.593 122.206 119.600 0.021 0.000 2.072 86 M HA 0.272 4.747 4.480 -0.008 0.000 0.331 86 M C -0.258 176.075 176.300 0.055 0.000 1.004 86 M CA -0.571 54.760 55.300 0.051 0.000 0.952 86 M CB 0.897 33.512 32.600 0.024 0.000 1.511 86 M HN 0.309 nan 8.290 nan 0.000 0.422 87 E N 5.199 125.446 120.200 0.078 0.000 2.227 87 E HA 0.456 4.801 4.350 -0.008 0.000 0.282 87 E C -1.511 175.151 176.600 0.103 0.000 1.015 87 E CA -0.445 55.995 56.400 0.066 0.000 0.823 87 E CB 1.113 30.841 29.700 0.047 0.000 1.081 87 E HN 0.744 nan 8.360 nan 0.000 0.396 88 I N 3.193 123.811 120.570 0.080 0.000 2.378 88 I HA 0.175 4.340 4.170 -0.008 0.000 0.291 88 I C -0.329 175.830 176.117 0.069 0.000 0.992 88 I CA -0.678 60.680 61.300 0.097 0.000 1.154 88 I CB 2.074 40.113 38.000 0.065 0.000 1.315 88 I HN 0.394 nan 8.210 nan 0.000 0.448 89 S N 7.016 122.762 115.700 0.076 0.000 2.400 89 S HA 0.429 4.894 4.470 -0.008 0.000 0.295 89 S C -0.005 174.622 174.600 0.045 0.000 1.113 89 S CA -0.591 57.639 58.200 0.050 0.000 1.064 89 S CB 0.064 63.288 63.200 0.040 0.000 0.990 89 S HN 0.321 nan 8.310 nan 0.000 0.502 90 L N 5.891 127.135 121.223 0.034 0.000 2.416 90 L HA 0.210 4.546 4.340 -0.008 0.000 0.272 90 L C -0.840 176.046 176.870 0.026 0.000 1.161 90 L CA -1.392 53.466 54.840 0.029 0.000 0.845 90 L CB 0.361 42.434 42.059 0.023 0.000 1.119 90 L HN 0.430 nan 8.230 nan 0.000 0.464 91 P HA 0.048 nan 4.420 nan 0.000 0.224 91 P C 0.128 177.438 177.300 0.016 0.000 1.157 91 P CA 1.074 64.187 63.100 0.021 0.000 0.799 91 P CB 0.577 32.291 31.700 0.023 0.000 0.809 92 I N -0.461 120.118 120.570 0.015 0.000 2.533 92 I HA 0.440 4.606 4.170 -0.008 0.000 0.290 92 I C -0.047 176.076 176.117 0.011 0.000 1.056 92 I CA -1.603 59.704 61.300 0.012 0.000 1.057 92 I CB 2.166 40.172 38.000 0.010 0.000 1.240 92 I HN -0.204 nan 8.210 nan 0.000 0.423 93 A N 7.230 130.056 122.820 0.010 0.000 2.540 93 A HA 0.446 4.761 4.320 -0.008 0.000 0.239 93 A C -0.272 177.316 177.584 0.008 0.000 1.061 93 A CA 0.228 52.270 52.037 0.009 0.000 0.758 93 A CB 0.074 19.078 19.000 0.007 0.000 0.991 93 A HN 0.673 nan 8.150 nan 0.000 0.502 94 L N 2.279 123.507 121.223 0.008 0.000 2.334 94 L HA 0.389 4.724 4.340 -0.008 0.000 0.275 94 L C 0.664 177.537 176.870 0.005 0.000 1.036 94 L CA -0.454 54.390 54.840 0.007 0.000 0.807 94 L CB 1.718 43.781 42.059 0.008 0.000 1.231 94 L HN 0.705 nan 8.230 nan 0.000 0.438 95 S N 0.819 116.521 115.700 0.004 0.000 2.669 95 S HA 0.213 4.679 4.470 -0.008 0.000 0.270 95 S C -0.140 174.461 174.600 0.002 0.000 1.225 95 S CA -0.673 57.529 58.200 0.003 0.000 0.991 95 S CB 1.252 64.453 63.200 0.001 0.000 0.987 95 S HN 0.435 nan 8.310 nan 0.000 0.552 96 K N 1.208 121.609 120.400 0.002 0.000 2.451 96 K HA -0.013 4.302 4.320 -0.008 0.000 0.280 96 K C -0.068 176.532 176.600 -0.000 0.000 1.020 96 K CA 0.321 56.609 56.287 0.001 0.000 1.008 96 K CB -0.017 32.483 32.500 0.001 0.000 0.917 96 K HN 0.606 nan 8.250 nan 0.000 0.478 97 N N 1.102 119.802 118.700 -0.000 0.000 2.984 97 N HA -0.224 4.512 4.740 -0.008 0.000 0.227 97 N C -0.514 174.995 175.510 -0.002 0.000 0.903 97 N CA 0.964 54.013 53.050 -0.002 0.000 0.995 97 N CB -0.878 37.606 38.487 -0.004 0.000 1.065 97 N HN 0.804 nan 8.380 nan 0.000 0.585 98 Q N 1.293 121.093 119.800 0.000 0.000 2.352 98 Q HA 0.185 4.520 4.340 -0.008 0.000 0.260 98 Q C -0.622 175.379 176.000 0.003 0.000 0.976 98 Q CA 0.446 56.249 55.803 0.001 0.000 0.881 98 Q CB 0.569 29.308 28.738 0.002 0.000 1.235 98 Q HN 0.165 nan 8.270 nan 0.000 0.419 99 E N 3.980 124.181 120.200 0.003 0.000 2.183 99 E HA 0.483 4.829 4.350 -0.008 0.000 0.271 99 E C -0.663 175.942 176.600 0.009 0.000 0.919 99 E CA -0.578 55.826 56.400 0.007 0.000 0.781 99 E CB 1.512 31.214 29.700 0.004 0.000 1.140 99 E HN 0.589 nan 8.360 nan 0.000 0.402 100 I N -1.996 118.583 120.570 0.015 0.000 3.145 100 I HA 0.632 4.797 4.170 -0.008 0.000 0.313 100 I C -0.915 175.218 176.117 0.026 0.000 1.122 100 I CA -1.324 59.987 61.300 0.017 0.000 0.987 100 I CB 1.821 39.832 38.000 0.017 0.000 1.236 100 I HN 0.132 nan 8.210 nan 0.000 0.453 101 V N 3.982 123.913 119.914 0.029 0.000 2.370 101 V HA 0.473 4.588 4.120 -0.008 0.000 0.283 101 V C -0.087 176.031 176.094 0.039 0.000 1.023 101 V CA -0.322 62.003 62.300 0.041 0.000 0.857 101 V CB 1.254 33.104 31.823 0.045 0.000 0.985 101 V HN 0.474 nan 8.190 nan 0.000 0.443 102 I N 4.057 124.651 120.570 0.041 0.000 2.355 102 I HA 0.420 4.585 4.170 -0.008 0.000 0.288 102 I C 0.075 176.216 176.117 0.039 0.000 0.999 102 I CA -0.290 61.030 61.300 0.033 0.000 1.163 102 I CB 1.604 39.616 38.000 0.020 0.000 1.316 102 I HN 0.649 nan 8.210 nan 0.000 0.454 103 E N 7.607 127.832 120.200 0.042 0.000 2.081 103 E HA 0.486 4.831 4.350 -0.008 0.000 0.276 103 E C -1.089 175.535 176.600 0.040 0.000 0.950 103 E CA -0.522 55.911 56.400 0.055 0.000 0.776 103 E CB 0.911 30.648 29.700 0.062 0.000 1.094 103 E HN 0.501 nan 8.360 nan 0.000 0.402 104 I N 3.337 123.939 120.570 0.053 0.000 2.339 104 I HA 0.206 4.371 4.170 -0.008 0.000 0.290 104 I C -0.159 176.043 176.117 0.142 0.000 0.994 104 I CA -0.608 60.717 61.300 0.041 0.000 1.191 104 I CB 1.951 39.947 38.000 -0.006 0.000 1.343 104 I HN 0.361 nan 8.210 nan 0.000 0.458 105 S N 6.833 122.574 115.700 0.068 0.000 2.452 105 S HA 0.640 5.105 4.470 -0.008 0.000 0.284 105 S C -0.537 174.110 174.600 0.078 0.000 1.171 105 S CA -0.441 57.781 58.200 0.037 0.000 1.064 105 S CB 0.260 63.453 63.200 -0.012 0.000 0.967 105 S HN 0.465 nan 8.310 nan 0.000 0.484 106 F N 0.561 120.481 119.950 -0.050 0.000 2.685 106 F HA 0.814 5.337 4.527 -0.007 0.000 0.315 106 F C -0.840 174.942 175.800 -0.029 0.000 1.126 106 F CA -1.136 56.835 58.000 -0.048 0.000 0.950 106 F CB 1.349 40.315 39.000 -0.057 0.000 1.360 106 F HN 0.475 nan 8.300 nan 0.000 0.469 107 E N 0.958 121.193 120.200 0.058 0.000 2.331 107 E HA 0.457 4.802 4.350 -0.008 0.000 0.275 107 E C -1.320 175.392 176.600 0.187 0.000 0.895 107 E CA -0.837 55.557 56.400 -0.009 0.000 0.753 107 E CB 2.453 32.114 29.700 -0.064 0.000 1.216 107 E HN 0.955 nan 8.360 nan 0.000 0.434 108 T N 0.576 115.242 114.554 0.186 0.000 2.816 108 T HA 0.319 4.665 4.350 -0.008 0.000 0.282 108 T C 0.406 175.155 174.700 0.081 0.000 0.993 108 T CA -0.685 61.518 62.100 0.171 0.000 0.994 108 T CB 1.493 70.482 68.868 0.201 0.000 1.025 108 T HN 0.291 nan 8.240 nan 0.000 0.529 109 S N 0.710 116.451 115.700 0.067 0.000 2.585 109 S HA 0.403 4.868 4.470 -0.008 0.000 0.277 109 S C -1.709 172.896 174.600 0.009 0.000 1.241 109 S CA -1.781 56.430 58.200 0.018 0.000 1.041 109 S CB 0.610 63.822 63.200 0.020 0.000 0.987 109 S HN 0.561 nan 8.310 nan 0.000 0.512 110 P HA -0.091 nan 4.420 nan 0.000 0.219 110 P C 0.530 177.817 177.300 -0.021 0.000 1.146 110 P CA 1.164 64.170 63.100 -0.156 0.000 0.808 110 P CB -0.025 31.543 31.700 -0.221 0.000 0.779 111 K N -1.079 119.318 120.400 -0.006 0.000 2.476 111 K HA 0.140 4.456 4.320 -0.008 0.000 0.196 111 K C 0.547 177.160 176.600 0.021 0.000 1.025 111 K CA -0.175 56.117 56.287 0.007 0.000 1.138 111 K CB -0.281 32.216 32.500 -0.005 0.000 0.860 111 K HN -0.195 nan 8.250 nan 0.000 0.515 112 S N 1.808 117.542 115.700 0.057 0.000 2.931 112 S HA -0.089 4.376 4.470 -0.008 0.000 0.342 112 S C 1.134 175.722 174.600 -0.020 0.000 1.220 112 S CA 0.249 58.479 58.200 0.050 0.000 1.045 112 S CB 0.301 63.557 63.200 0.094 0.000 0.758 112 S HN 0.586 nan 8.310 nan 0.000 0.508 113 S N 4.292 119.983 115.700 -0.015 0.000 2.522 113 S HA 0.068 4.533 4.470 -0.008 0.000 0.227 113 S C 1.742 176.165 174.600 -0.295 0.000 0.986 113 S CA 0.375 58.501 58.200 -0.123 0.000 0.929 113 S CB -0.243 62.973 63.200 0.026 0.000 0.769 113 S HN 0.922 nan 8.310 nan 0.000 0.529 114 A N 0.926 123.677 122.820 -0.116 0.000 2.119 114 A HA 0.458 4.773 4.320 -0.008 0.000 0.216 114 A C 0.806 178.320 177.584 -0.116 0.000 1.152 114 A CA 0.264 52.251 52.037 -0.083 0.000 0.708 114 A CB -0.243 18.772 19.000 0.025 0.000 0.805 114 A HN 0.560 nan 8.150 nan 0.000 0.460 115 L N -0.665 120.438 121.223 -0.201 0.000 2.362 115 L HA 0.481 4.816 4.340 -0.008 0.000 0.271 115 L C -0.305 176.277 176.870 -0.481 0.000 1.002 115 L CA -0.516 54.126 54.840 -0.329 0.000 0.818 115 L CB 1.968 43.856 42.059 -0.284 0.000 1.298 115 L HN 0.255 nan 8.230 nan 0.000 0.420 116 Q N 1.564 120.929 119.800 -0.724 0.000 2.330 116 Q HA 0.351 4.686 4.340 -0.008 0.000 0.269 116 Q C -1.952 173.756 176.000 -0.487 0.000 1.022 116 Q CA -0.639 54.809 55.803 -0.592 0.000 0.796 116 Q CB 1.697 30.057 28.738 -0.629 0.000 1.271 116 Q HN 0.486 nan 8.270 nan 0.000 0.450 117 W N 5.135 126.360 121.300 -0.126 0.000 2.349 117 W HA 0.462 5.117 4.660 -0.009 0.000 0.309 117 W C -0.778 175.794 176.519 0.089 0.000 1.083 117 W CA -0.400 56.964 57.345 0.030 0.000 1.224 117 W CB 0.804 30.275 29.460 0.019 0.000 1.256 117 W HN 0.400 nan 8.180 nan 0.000 0.461 118 L N 3.834 125.275 121.223 0.363 0.000 2.329 118 L HA 0.538 4.873 4.340 -0.008 0.000 0.279 118 L C 0.908 177.936 176.870 0.263 0.000 1.014 118 L CA -1.013 53.989 54.840 0.270 0.000 0.814 118 L CB 1.422 43.627 42.059 0.242 0.000 1.257 118 L HN 0.421 nan 8.230 nan 0.000 0.424 119 T N -1.085 113.575 114.554 0.177 0.000 2.766 119 T HA 0.197 4.542 4.350 -0.008 0.000 0.295 119 T C -1.906 172.852 174.700 0.098 0.000 1.024 119 T CA -1.445 60.732 62.100 0.129 0.000 1.018 119 T CB 0.959 69.877 68.868 0.083 0.000 1.002 119 T HN 0.337 nan 8.240 nan 0.000 0.532 120 P HA -0.106 nan 4.420 nan 0.000 0.216 120 P C 1.511 178.831 177.300 0.033 0.000 1.150 120 P CA 0.939 64.061 63.100 0.036 0.000 0.843 120 P CB 0.035 31.729 31.700 -0.009 0.000 0.787 121 E N -0.500 119.718 120.200 0.030 0.000 2.265 121 E HA -0.156 4.189 4.350 -0.008 0.000 0.196 121 E C 1.739 178.360 176.600 0.035 0.000 0.996 121 E CA 0.977 57.392 56.400 0.025 0.000 0.832 121 E CB -0.564 29.148 29.700 0.019 0.000 0.756 121 E HN 0.499 nan 8.360 nan 0.000 0.491 122 Q N 0.304 120.134 119.800 0.050 0.000 2.403 122 Q HA 0.019 4.354 4.340 -0.008 0.000 0.203 122 Q C 0.680 176.695 176.000 0.026 0.000 0.932 122 Q CA 0.419 56.254 55.803 0.053 0.000 0.945 122 Q CB 0.307 29.094 28.738 0.082 0.000 1.045 122 Q HN 0.219 nan 8.270 nan 0.000 0.511 123 T N -4.403 110.164 114.554 0.022 0.000 2.910 123 T HA 0.313 4.659 4.350 -0.008 0.000 0.279 123 T C 1.087 175.789 174.700 0.003 0.000 0.989 123 T CA -0.647 61.448 62.100 -0.009 0.000 0.968 123 T CB 1.671 70.569 68.868 0.050 0.000 1.135 123 T HN -0.189 nan 8.240 nan 0.000 0.562 124 S N 0.134 115.835 115.700 0.002 0.000 2.371 124 S HA 0.106 4.571 4.470 -0.008 0.000 0.224 124 S C 2.187 176.805 174.600 0.030 0.000 1.029 124 S CA 1.054 59.263 58.200 0.016 0.000 0.978 124 S CB -0.848 62.364 63.200 0.019 0.000 0.833 124 S HN 0.943 nan 8.310 nan 0.000 0.466 125 G N 0.434 109.264 108.800 0.050 0.000 2.603 125 G HA2 0.020 3.975 3.960 -0.008 0.000 0.214 125 G HA3 0.020 3.975 3.960 -0.008 0.000 0.214 125 G C 0.428 175.339 174.900 0.019 0.000 1.140 125 G CA 0.277 45.407 45.100 0.050 0.000 0.800 125 G HN 0.273 nan 8.290 nan 0.000 0.533 126 K N -0.720 119.689 120.400 0.015 0.000 3.547 126 K HA -0.190 4.125 4.320 -0.008 0.000 0.309 126 K C 1.009 177.574 176.600 -0.057 0.000 1.324 126 K CA 1.615 57.897 56.287 -0.009 0.000 0.988 126 K CB -1.544 30.951 32.500 -0.009 0.000 1.261 126 K HN 0.594 nan 8.250 nan 0.000 0.444 127 E N -0.434 119.698 120.200 -0.114 0.000 2.330 127 E HA 0.066 4.411 4.350 -0.008 0.000 0.200 127 E C 0.327 176.665 176.600 -0.437 0.000 0.922 127 E CA 0.185 56.402 56.400 -0.304 0.000 0.935 127 E CB 0.353 29.784 29.700 -0.448 0.000 0.917 127 E HN 0.346 nan 8.360 nan 0.000 0.491 128 H N 0.229 119.297 119.070 -0.004 0.000 2.679 128 H HA 0.323 4.874 4.556 -0.008 0.000 0.367 128 H C -2.266 173.030 175.328 -0.052 0.000 1.162 128 H CA -2.188 53.831 56.048 -0.049 0.000 1.181 128 H CB 1.635 31.366 29.762 -0.051 0.000 1.693 128 H HN -0.013 nan 8.280 nan 0.000 0.538 129 P HA 0.184 nan 4.420 nan 0.000 0.289 129 P C -1.135 176.163 177.300 -0.003 0.000 1.299 129 P CA -0.223 62.834 63.100 -0.070 0.000 0.766 129 P CB 1.491 33.019 31.700 -0.286 0.000 1.226 130 Y N -0.942 119.403 120.300 0.076 0.000 2.521 130 Y HA 0.538 5.083 4.550 -0.008 0.000 0.332 130 Y C -1.847 174.234 175.900 0.302 0.000 1.121 130 Y CA -1.062 57.148 58.100 0.183 0.000 1.037 130 Y CB 1.444 39.990 38.460 0.143 0.000 1.330 130 Y HN 0.301 nan 8.280 nan 0.000 0.452 131 L N 7.271 128.634 121.223 0.232 0.000 2.408 131 L HA 0.831 5.166 4.340 -0.008 0.000 0.268 131 L C -1.957 174.903 176.870 -0.017 0.000 0.986 131 L CA -0.833 53.937 54.840 -0.118 0.000 0.820 131 L CB 1.505 43.217 42.059 -0.577 0.000 1.303 131 L HN 0.476 nan 8.230 nan 0.000 0.411 132 F N 1.662 121.588 119.950 -0.040 0.000 2.613 132 F HA 0.906 5.428 4.527 -0.008 0.000 0.310 132 F C -0.567 175.275 175.800 0.071 0.000 1.085 132 F CA -0.548 57.484 58.000 0.053 0.000 0.945 132 F CB 1.239 40.370 39.000 0.219 0.000 1.298 132 F HN 0.615 nan 8.300 nan 0.000 0.455 133 S N 1.845 117.756 115.700 0.352 0.000 2.681 133 S HA 0.716 5.181 4.470 -0.008 0.000 0.299 133 S C -1.059 173.796 174.600 0.424 0.000 1.113 133 S CA -0.561 57.765 58.200 0.209 0.000 1.013 133 S CB 1.900 65.134 63.200 0.056 0.000 1.076 133 S HN 0.938 nan 8.310 nan 0.000 0.534 134 Q N 0.608 120.567 119.800 0.265 0.000 2.567 134 Q HA 0.318 4.653 4.340 -0.008 0.000 0.233 134 Q C -0.684 175.391 176.000 0.125 0.000 0.833 134 Q CA -0.447 55.498 55.803 0.238 0.000 0.844 134 Q CB 0.990 29.941 28.738 0.355 0.000 1.423 134 Q HN 0.920 nan 8.270 nan 0.000 0.442 135 C N 1.405 120.753 119.300 0.081 0.000 2.512 135 C HA 0.138 4.593 4.460 -0.008 0.000 0.276 135 C C 1.301 176.349 174.990 0.097 0.000 1.368 135 C CA 0.143 59.227 59.018 0.111 0.000 1.755 135 C CB -0.070 27.708 27.740 0.064 0.000 2.008 135 C HN 0.656 nan 8.230 nan 0.000 0.511 136 Q N 0.416 120.224 119.800 0.014 0.000 2.337 136 Q HA 0.320 4.655 4.340 -0.008 0.000 0.270 136 Q C 0.869 176.655 176.000 -0.357 0.000 1.002 136 Q CA 0.239 55.902 55.803 -0.235 0.000 0.888 136 Q CB 0.939 29.496 28.738 -0.301 0.000 1.222 136 Q HN 0.504 nan 8.270 nan 0.000 0.400 137 A N 4.811 127.227 122.820 -0.674 0.000 1.871 137 A HA 0.032 4.347 4.320 -0.008 0.000 0.211 137 A C 1.205 178.467 177.584 -0.537 0.000 1.207 137 A CA 0.902 52.236 52.037 -1.171 0.000 0.620 137 A CB -0.008 17.779 19.000 -2.022 0.000 0.860 137 A HN 0.822 nan 8.150 nan 0.000 0.450 138 I N -5.008 115.255 120.570 -0.512 0.000 3.283 138 I HA 0.432 4.597 4.170 -0.008 0.000 0.342 138 I C 0.244 176.136 176.117 -0.376 0.000 1.510 138 I CA -0.306 60.820 61.300 -0.289 0.000 1.006 138 I CB 0.182 38.074 38.000 -0.181 0.000 1.596 138 I HN 0.106 nan 8.210 nan 0.000 0.509 139 H N -0.308 118.739 119.070 -0.039 0.000 2.705 139 H HA 0.164 4.716 4.556 -0.008 0.000 0.269 139 H C 1.883 177.198 175.328 -0.022 0.000 0.998 139 H CA 0.192 56.227 56.048 -0.022 0.000 1.193 139 H CB 0.637 30.388 29.762 -0.019 0.000 1.485 139 H HN 0.679 nan 8.280 nan 0.000 0.521 140 C N 2.386 121.723 119.300 0.062 0.000 2.411 140 C HA -0.129 4.326 4.460 -0.008 0.000 0.279 140 C C 2.973 177.938 174.990 -0.042 0.000 1.288 140 C CA 1.089 60.108 59.018 0.001 0.000 1.764 140 C CB -0.721 27.010 27.740 -0.014 0.000 1.974 140 C HN 0.625 nan 8.230 nan 0.000 0.498 141 R N 0.984 121.466 120.500 -0.030 0.000 2.241 141 R HA 0.002 4.338 4.340 -0.008 0.000 0.224 141 R C 1.764 178.035 176.300 -0.049 0.000 1.101 141 R CA 1.653 57.719 56.100 -0.057 0.000 0.995 141 R CB -0.604 29.672 30.300 -0.039 0.000 0.870 141 R HN 0.492 nan 8.270 nan 0.000 0.463 142 A N 0.693 123.514 122.820 0.002 0.000 2.251 142 A HA 0.241 4.556 4.320 -0.008 0.000 0.209 142 A C 1.721 179.310 177.584 0.008 0.000 1.187 142 A CA 0.105 52.157 52.037 0.025 0.000 0.823 142 A CB -0.050 19.003 19.000 0.088 0.000 0.846 142 A HN 0.329 nan 8.150 nan 0.000 0.486 143 I N -1.173 119.372 120.570 -0.042 0.000 3.300 143 I HA 0.206 4.371 4.170 -0.008 0.000 0.279 143 I C -0.058 175.917 176.117 -0.236 0.000 1.172 143 I CA 0.342 61.611 61.300 -0.052 0.000 1.431 143 I CB 0.500 38.465 38.000 -0.059 0.000 1.240 143 I HN 0.368 nan 8.210 nan 0.000 0.453 144 L N -2.779 118.214 121.223 -0.384 0.000 2.582 144 L HA 0.662 4.997 4.340 -0.008 0.000 0.257 144 L C -3.207 173.377 176.870 -0.477 0.000 0.974 144 L CA -1.963 52.407 54.840 -0.783 0.000 0.851 144 L CB 0.730 42.343 42.059 -0.743 0.000 1.424 144 L HN -0.290 nan 8.230 nan 0.000 0.412 145 P HA 0.419 nan 4.420 nan 0.000 0.271 145 P C -0.869 176.314 177.300 -0.195 0.000 1.220 145 P CA -0.278 62.667 63.100 -0.259 0.000 0.768 145 P CB 0.667 32.237 31.700 -0.216 0.000 0.848 146 C N 0.605 119.828 119.300 -0.128 0.000 3.306 146 C HA 0.378 4.833 4.460 -0.008 0.000 0.335 146 C C -0.725 174.234 174.990 -0.051 0.000 1.382 146 C CA -0.955 58.008 59.018 -0.091 0.000 1.254 146 C CB 0.770 28.449 27.740 -0.101 0.000 1.555 146 C HN 0.464 nan 8.230 nan 0.000 0.463 147 Q N 1.152 120.933 119.800 -0.032 0.000 2.431 147 Q HA 0.191 4.526 4.340 -0.008 0.000 0.234 147 Q C -0.586 175.416 176.000 0.003 0.000 1.203 147 Q CA 0.343 56.138 55.803 -0.012 0.000 0.902 147 Q CB 0.247 28.981 28.738 -0.007 0.000 1.455 147 Q HN 0.607 nan 8.270 nan 0.000 0.515 148 D N 2.467 122.876 120.400 0.016 0.000 2.713 148 D HA 0.049 4.684 4.640 -0.008 0.000 0.229 148 D C -0.962 175.401 176.300 0.105 0.000 1.136 148 D CA 0.224 54.256 54.000 0.054 0.000 1.010 148 D CB 0.174 40.996 40.800 0.037 0.000 1.084 148 D HN 0.304 nan 8.370 nan 0.000 0.495 149 T N 0.780 115.384 114.554 0.082 0.000 2.993 149 T HA 0.387 4.732 4.350 -0.008 0.000 0.312 149 T C -2.433 172.265 174.700 -0.002 0.000 1.115 149 T CA -1.602 60.521 62.100 0.038 0.000 1.027 149 T CB 2.034 70.901 68.868 -0.002 0.000 1.116 149 T HN -0.090 nan 8.240 nan 0.000 0.464 150 P HA 0.086 nan 4.420 nan 0.000 0.245 150 P C 1.100 178.335 177.300 -0.110 0.000 1.212 150 P CA 0.211 63.249 63.100 -0.103 0.000 0.774 150 P CB -0.047 31.407 31.700 -0.409 0.000 0.999 151 S N -1.653 113.982 115.700 -0.107 0.000 2.561 151 S HA 0.079 4.544 4.470 -0.008 0.000 0.225 151 S C 0.750 175.327 174.600 -0.038 0.000 0.977 151 S CA -0.065 58.090 58.200 -0.075 0.000 0.926 151 S CB -0.614 62.548 63.200 -0.064 0.000 0.769 151 S HN -0.080 nan 8.310 nan 0.000 0.533 152 V N 1.897 121.795 119.914 -0.026 0.000 2.495 152 V HA 0.475 4.590 4.120 -0.008 0.000 0.298 152 V C -0.466 175.625 176.094 -0.005 0.000 1.031 152 V CA -0.779 61.514 62.300 -0.010 0.000 0.871 152 V CB 1.843 33.662 31.823 -0.006 0.000 0.988 152 V HN 0.256 nan 8.190 nan 0.000 0.432 153 K N 5.529 125.932 120.400 0.005 0.000 2.316 153 K HA 0.865 5.181 4.320 -0.008 0.000 0.251 153 K C -1.249 175.368 176.600 0.027 0.000 0.934 153 K CA -0.707 55.590 56.287 0.017 0.000 0.802 153 K CB 2.524 35.045 32.500 0.036 0.000 1.171 153 K HN 0.637 nan 8.250 nan 0.000 0.426 154 L N -1.555 119.691 121.223 0.038 0.000 2.424 154 L HA 0.605 4.940 4.340 -0.008 0.000 0.258 154 L C -0.086 176.835 176.870 0.085 0.000 0.995 154 L CA -0.951 53.922 54.840 0.054 0.000 0.821 154 L CB 1.832 43.910 42.059 0.031 0.000 1.383 154 L HN 0.628 nan 8.230 nan 0.000 0.410 155 T N -1.161 113.463 114.554 0.116 0.000 2.847 155 T HA 0.697 5.043 4.350 -0.008 0.000 0.279 155 T C -0.603 174.117 174.700 0.033 0.000 0.984 155 T CA -0.252 61.931 62.100 0.138 0.000 0.988 155 T CB 1.188 70.181 68.868 0.208 0.000 1.040 155 T HN 0.938 nan 8.240 nan 0.000 0.528 156 Y N -1.579 118.646 120.300 -0.125 0.000 2.609 156 Y HA 0.694 5.239 4.550 -0.008 0.000 0.336 156 Y C -0.869 175.028 175.900 -0.006 0.000 1.129 156 Y CA -1.142 56.760 58.100 -0.330 0.000 1.040 156 Y CB 1.104 39.428 38.460 -0.226 0.000 1.310 156 Y HN 1.025 nan 8.280 nan 0.000 0.460 157 T N 0.307 115.022 114.554 0.269 0.000 2.906 157 T HA 0.985 5.331 4.350 -0.008 0.000 0.295 157 T C -0.808 174.127 174.700 0.393 0.000 1.061 157 T CA -0.357 61.975 62.100 0.386 0.000 1.000 157 T CB 1.720 70.910 68.868 0.537 0.000 1.103 157 T HN 1.671 nan 8.240 nan 0.000 0.486 158 A N 1.285 124.314 122.820 0.347 0.000 2.594 158 A HA 0.755 5.071 4.320 -0.008 0.000 0.295 158 A C -1.461 176.277 177.584 0.257 0.000 1.071 158 A CA -1.017 51.148 52.037 0.214 0.000 0.685 158 A CB 1.478 20.667 19.000 0.314 0.000 1.285 158 A HN 0.855 nan 8.150 nan 0.000 0.405 159 E N 0.564 120.847 120.200 0.139 0.000 2.241 159 E HA 0.536 4.882 4.350 -0.008 0.000 0.263 159 E C -1.522 175.168 176.600 0.150 0.000 0.882 159 E CA -0.700 55.788 56.400 0.147 0.000 0.769 159 E CB 2.453 32.222 29.700 0.114 0.000 1.185 159 E HN 0.338 nan 8.360 nan 0.000 0.415 160 V N 2.213 122.259 119.914 0.220 0.000 2.443 160 V HA 0.279 4.394 4.120 -0.008 0.000 0.293 160 V C -0.224 175.990 176.094 0.199 0.000 1.021 160 V CA -0.730 61.696 62.300 0.211 0.000 0.848 160 V CB 1.707 33.707 31.823 0.295 0.000 0.998 160 V HN 0.629 nan 8.190 nan 0.000 0.424 161 S N 4.802 120.579 115.700 0.127 0.000 2.475 161 S HA 0.764 5.229 4.470 -0.008 0.000 0.281 161 S C -0.460 174.226 174.600 0.144 0.000 1.198 161 S CA -0.354 57.917 58.200 0.117 0.000 1.063 161 S CB 0.999 64.238 63.200 0.066 0.000 0.972 161 S HN 1.136 nan 8.310 nan 0.000 0.486 162 V N 2.291 122.318 119.914 0.189 0.000 3.078 162 V HA 0.760 4.875 4.120 -0.008 0.000 0.311 162 V C -3.060 173.155 176.094 0.202 0.000 1.138 162 V CA -2.916 59.518 62.300 0.224 0.000 1.007 162 V CB 1.130 33.113 31.823 0.266 0.000 1.045 162 V HN 0.619 nan 8.190 nan 0.000 0.432 163 P HA 0.104 nan 4.420 nan 0.000 0.264 163 P C 0.497 177.867 177.300 0.117 0.000 1.183 163 P CA 0.178 63.369 63.100 0.151 0.000 0.763 163 P CB 0.337 32.124 31.700 0.146 0.000 0.807 164 K N 3.776 124.226 120.400 0.083 0.000 2.283 164 K HA -0.145 4.170 4.320 -0.008 0.000 0.202 164 K C 0.980 177.615 176.600 0.057 0.000 1.048 164 K CA 1.180 57.508 56.287 0.069 0.000 0.948 164 K CB -0.194 32.329 32.500 0.037 0.000 0.742 164 K HN 0.372 nan 8.250 nan 0.000 0.458 165 E N 1.466 121.674 120.200 0.013 0.000 2.481 165 E HA 0.020 4.365 4.350 -0.008 0.000 0.195 165 E C 0.653 177.172 176.600 -0.135 0.000 1.047 165 E CA 0.157 56.521 56.400 -0.060 0.000 0.867 165 E CB -0.183 29.460 29.700 -0.095 0.000 0.858 165 E HN 0.377 nan 8.360 nan 0.000 0.513 166 L N 0.554 121.740 121.223 -0.061 0.000 2.365 166 L HA 0.497 4.833 4.340 -0.008 0.000 0.267 166 L C -0.135 176.759 176.870 0.040 0.000 1.033 166 L CA -1.282 53.520 54.840 -0.064 0.000 0.802 166 L CB 1.750 43.772 42.059 -0.062 0.000 1.267 166 L HN -0.236 nan 8.230 nan 0.000 0.457 167 V N 0.320 120.166 119.914 -0.114 0.000 2.604 167 V HA 0.670 4.786 4.120 -0.008 0.000 0.305 167 V C -0.118 175.647 176.094 -0.547 0.000 1.043 167 V CA -0.623 61.446 62.300 -0.386 0.000 0.888 167 V CB 1.691 33.381 31.823 -0.221 0.000 0.995 167 V HN 0.847 nan 8.190 nan 0.000 0.429 168 A N 5.587 127.835 122.820 -0.954 0.000 2.312 168 A HA 0.962 5.278 4.320 -0.008 0.000 0.326 168 A C -0.920 176.451 177.584 -0.355 0.000 1.172 168 A CA -0.472 51.280 52.037 -0.475 0.000 0.821 168 A CB 0.806 19.722 19.000 -0.140 0.000 1.166 168 A HN 0.788 nan 8.150 nan 0.000 0.493 169 L N 1.685 122.684 121.223 -0.373 0.000 2.371 169 L HA 0.690 5.025 4.340 -0.008 0.000 0.262 169 L C -0.255 176.246 176.870 -0.617 0.000 1.006 169 L CA -0.370 54.211 54.840 -0.432 0.000 0.818 169 L CB 2.205 43.919 42.059 -0.576 0.000 1.354 169 L HN 0.734 nan 8.230 nan 0.000 0.415 170 M N 0.013 119.123 119.600 -0.816 0.000 2.719 170 M HA 0.332 4.807 4.480 -0.008 0.000 0.291 170 M C -0.170 175.982 176.300 -0.245 0.000 1.264 170 M CA -0.739 54.205 55.300 -0.592 0.000 0.811 170 M CB 2.427 34.495 32.600 -0.886 0.000 1.756 170 M HN 0.565 nan 8.290 nan 0.000 0.464 171 S N 0.446 116.086 115.700 -0.099 0.000 4.183 171 S HA 0.657 5.122 4.470 -0.008 0.000 0.195 171 S C -0.365 174.226 174.600 -0.015 0.000 1.421 171 S CA -0.395 57.773 58.200 -0.054 0.000 0.920 171 S CB -0.972 62.173 63.200 -0.091 0.000 1.525 171 S HN 0.734 nan 8.310 nan 0.000 0.447 172 A N 2.100 124.901 122.820 -0.032 0.000 2.544 172 A HA 0.584 4.899 4.320 -0.008 0.000 0.291 172 A C -0.977 176.660 177.584 0.089 0.000 1.055 172 A CA -0.961 51.050 52.037 -0.043 0.000 0.651 172 A CB 0.464 19.363 19.000 -0.170 0.000 1.296 172 A HN 0.381 nan 8.150 nan 0.000 0.431 173 I N 1.308 121.935 120.570 0.094 0.000 2.529 173 I HA 0.218 4.384 4.170 -0.008 0.000 0.284 173 I C 0.911 177.138 176.117 0.184 0.000 1.082 173 I CA 0.073 61.453 61.300 0.133 0.000 1.406 173 I CB 0.466 38.520 38.000 0.090 0.000 1.405 173 I HN 0.647 nan 8.210 nan 0.000 0.548 174 R N 3.774 124.383 120.500 0.181 0.000 2.489 174 R HA 0.031 4.366 4.340 -0.008 0.000 0.287 174 R C -0.139 176.160 176.300 -0.001 0.000 1.053 174 R CA 0.078 56.235 56.100 0.096 0.000 1.036 174 R CB 0.388 30.762 30.300 0.123 0.000 0.966 174 R HN 0.466 nan 8.270 nan 0.000 0.432 175 D N 1.572 121.898 120.400 -0.123 0.000 2.696 175 D HA 0.220 4.855 4.640 -0.008 0.000 0.269 175 D C -0.108 176.133 176.300 -0.099 0.000 1.319 175 D CA 0.437 54.392 54.000 -0.074 0.000 0.826 175 D CB 0.485 41.257 40.800 -0.046 0.000 1.086 175 D HN 0.773 nan 8.370 nan 0.000 0.481 176 G N 0.841 109.577 108.800 -0.107 0.000 2.555 176 G HA2 0.089 4.044 3.960 -0.008 0.000 0.686 176 G HA3 0.089 4.044 3.960 -0.008 0.000 0.686 176 G C -1.010 173.796 174.900 -0.157 0.000 1.275 176 G CA -0.464 44.578 45.100 -0.095 0.000 0.871 176 G HN 0.316 nan 8.290 nan 0.000 0.603 177 E N -1.580 118.517 120.200 -0.172 0.000 2.356 177 E HA 0.818 5.163 4.350 -0.008 0.000 0.275 177 E C -0.318 176.142 176.600 -0.234 0.000 0.904 177 E CA -0.457 55.750 56.400 -0.322 0.000 0.757 177 E CB 2.396 31.781 29.700 -0.526 0.000 1.232 177 E HN 1.330 nan 8.360 nan 0.000 0.442 178 T N -1.196 113.213 114.554 -0.241 0.000 2.864 178 T HA 0.573 4.918 4.350 -0.008 0.000 0.299 178 T C -2.892 171.721 174.700 -0.146 0.000 1.166 178 T CA -2.274 59.735 62.100 -0.151 0.000 1.007 178 T CB 1.263 70.075 68.868 -0.094 0.000 1.219 178 T HN 0.248 nan 8.240 nan 0.000 0.506 179 P HA 0.236 nan 4.420 nan 0.000 0.269 179 P C -0.702 176.568 177.300 -0.049 0.000 1.215 179 P CA -0.155 62.906 63.100 -0.065 0.000 0.780 179 P CB 0.279 31.955 31.700 -0.040 0.000 0.898 180 D N 3.097 123.479 120.400 -0.031 0.000 2.338 180 D HA 0.077 4.712 4.640 -0.008 0.000 0.255 180 D C -1.512 174.784 176.300 -0.007 0.000 1.237 180 D CA -1.953 52.039 54.000 -0.013 0.000 0.883 180 D CB 0.520 41.322 40.800 0.004 0.000 1.087 180 D HN 0.105 nan 8.370 nan 0.000 0.485 181 P HA -0.102 nan 4.420 nan 0.000 0.219 181 P C 0.560 177.861 177.300 0.001 0.000 1.146 181 P CA 1.004 64.102 63.100 -0.003 0.000 0.808 181 P CB 0.312 32.011 31.700 -0.003 0.000 0.779 182 E N -1.374 118.828 120.200 0.004 0.000 2.435 182 E HA -0.016 4.329 4.350 -0.008 0.000 0.195 182 E C 0.113 176.718 176.600 0.008 0.000 1.029 182 E CA 0.362 56.765 56.400 0.006 0.000 0.865 182 E CB 0.012 29.715 29.700 0.006 0.000 0.833 182 E HN 0.130 nan 8.360 nan 0.000 0.510 183 D N -0.982 119.424 120.400 0.010 0.000 2.266 183 D HA 0.062 4.697 4.640 -0.008 0.000 0.218 183 D C -2.459 173.850 176.300 0.015 0.000 1.311 183 D CA -1.493 52.515 54.000 0.015 0.000 0.918 183 D CB 1.042 41.855 40.800 0.021 0.000 1.530 183 D HN -0.260 nan 8.370 nan 0.000 0.514 184 P HA -0.077 nan 4.420 nan 0.000 0.229 184 P C 1.123 178.433 177.300 0.017 0.000 1.150 184 P CA 0.795 63.900 63.100 0.010 0.000 0.765 184 P CB 0.154 31.859 31.700 0.008 0.000 0.783 185 S N -2.185 113.531 115.700 0.026 0.000 2.603 185 S HA 0.118 4.583 4.470 -0.008 0.000 0.220 185 S C 0.816 175.444 174.600 0.046 0.000 0.967 185 S CA -0.197 58.025 58.200 0.036 0.000 0.920 185 S CB -0.339 62.886 63.200 0.042 0.000 0.773 185 S HN 0.061 nan 8.310 nan 0.000 0.529 186 R N 0.218 120.741 120.500 0.038 0.000 2.892 186 R HA 0.640 4.976 4.340 -0.008 0.000 0.265 186 R C -0.945 175.366 176.300 0.018 0.000 1.025 186 R CA -0.837 55.292 56.100 0.049 0.000 0.982 186 R CB 1.416 31.751 30.300 0.058 0.000 1.185 186 R HN 0.107 nan 8.270 nan 0.000 0.484 187 K N 1.146 121.559 120.400 0.021 0.000 2.318 187 K HA 0.507 4.822 4.320 -0.008 0.000 0.249 187 K C -0.743 175.815 176.600 -0.069 0.000 0.942 187 K CA -0.655 55.581 56.287 -0.083 0.000 0.808 187 K CB 2.051 34.435 32.500 -0.193 0.000 1.189 187 K HN 0.357 nan 8.250 nan 0.000 0.428 188 I N 2.810 123.288 120.570 -0.153 0.000 2.339 188 I HA 0.261 4.426 4.170 -0.008 0.000 0.290 188 I C -0.981 175.005 176.117 -0.218 0.000 0.994 188 I CA -0.740 60.512 61.300 -0.079 0.000 1.191 188 I CB 0.678 38.654 38.000 -0.039 0.000 1.343 188 I HN 0.422 nan 8.210 nan 0.000 0.458 189 Y N 5.610 125.884 120.300 -0.044 0.000 2.342 189 Y HA 0.477 5.023 4.550 -0.008 0.000 0.334 189 Y C 0.036 175.706 175.900 -0.384 0.000 1.067 189 Y CA -0.522 57.450 58.100 -0.213 0.000 1.128 189 Y CB 1.518 39.913 38.460 -0.109 0.000 1.200 189 Y HN 0.379 nan 8.280 nan 0.000 0.464 190 K N 3.249 123.349 120.400 -0.500 0.000 2.259 190 K HA 0.700 5.015 4.320 -0.008 0.000 0.249 190 K C -1.727 174.398 176.600 -0.791 0.000 0.942 190 K CA -0.772 55.266 56.287 -0.416 0.000 0.816 190 K CB 1.892 34.300 32.500 -0.154 0.000 1.155 190 K HN 0.402 nan 8.250 nan 0.000 0.428 191 F N 1.270 121.277 119.950 0.095 0.000 2.601 191 F HA 0.545 5.068 4.527 -0.007 0.000 0.309 191 F C -0.616 175.185 175.800 0.002 0.000 1.089 191 F CA -0.939 57.090 58.000 0.048 0.000 0.940 191 F CB 1.583 40.622 39.000 0.065 0.000 1.273 191 F HN 0.304 nan 8.300 nan 0.000 0.450 192 I N 2.269 122.901 120.570 0.104 0.000 2.534 192 I HA 0.435 4.601 4.170 -0.008 0.000 0.288 192 I C -1.635 174.391 176.117 -0.152 0.000 1.077 192 I CA -0.558 60.727 61.300 -0.025 0.000 1.051 192 I CB 1.662 39.676 38.000 0.025 0.000 1.234 192 I HN 0.627 nan 8.210 nan 0.000 0.425 193 Q N 7.350 126.939 119.800 -0.352 0.000 2.413 193 Q HA 0.287 4.622 4.340 -0.008 0.000 0.258 193 Q C 0.087 176.014 176.000 -0.122 0.000 1.037 193 Q CA -0.456 55.165 55.803 -0.304 0.000 0.764 193 Q CB 1.219 29.570 28.738 -0.647 0.000 1.217 193 Q HN 0.694 nan 8.270 nan 0.000 0.490 194 K N 2.209 122.574 120.400 -0.057 0.000 2.400 194 K HA 0.127 4.442 4.320 -0.008 0.000 0.194 194 K C -0.386 176.167 176.600 -0.078 0.000 1.033 194 K CA 0.164 56.422 56.287 -0.047 0.000 1.021 194 K CB 0.506 32.971 32.500 -0.058 0.000 0.808 194 K HN 0.345 nan 8.250 nan 0.000 0.505 195 V N 4.143 124.012 119.914 -0.076 0.000 2.407 195 V HA 0.242 4.357 4.120 -0.008 0.000 0.278 195 V C -2.418 173.686 176.094 0.017 0.000 1.037 195 V CA -2.282 59.937 62.300 -0.136 0.000 0.900 195 V CB 1.175 32.748 31.823 -0.417 0.000 0.983 195 V HN 0.144 nan 8.190 nan 0.000 0.459 196 P HA 0.293 nan 4.420 nan 0.000 0.267 196 P C -0.606 176.779 177.300 0.141 0.000 1.205 196 P CA 0.257 63.398 63.100 0.068 0.000 0.765 196 P CB 0.293 32.012 31.700 0.031 0.000 0.828 197 I N 0.920 121.561 120.570 0.119 0.000 2.934 197 I HA 0.711 4.877 4.170 -0.008 0.000 0.306 197 I C -2.772 173.332 176.117 -0.022 0.000 1.110 197 I CA -3.487 57.860 61.300 0.078 0.000 1.019 197 I CB 2.625 40.673 38.000 0.080 0.000 1.227 197 I HN 0.056 nan 8.210 nan 0.000 0.434 198 P HA 0.062 nan 4.420 nan 0.000 0.275 198 P C 0.818 177.995 177.300 -0.206 0.000 1.228 198 P CA -0.342 62.667 63.100 -0.151 0.000 0.786 198 P CB 1.217 32.800 31.700 -0.194 0.000 0.927 199 C N 1.247 120.501 119.300 -0.076 0.000 2.437 199 C HA -0.109 4.346 4.460 -0.008 0.000 0.283 199 C C 2.529 177.488 174.990 -0.051 0.000 1.424 199 C CA 0.296 59.267 59.018 -0.080 0.000 1.782 199 C CB -2.610 25.101 27.740 -0.049 0.000 1.833 199 C HN 0.635 nan 8.230 nan 0.000 0.532 200 Y N 0.540 120.867 120.300 0.046 0.000 2.574 200 Y HA 0.257 4.803 4.550 -0.007 0.000 0.294 200 Y C 1.805 177.693 175.900 -0.021 0.000 1.142 200 Y CA 0.518 58.654 58.100 0.059 0.000 1.314 200 Y CB -0.853 37.741 38.460 0.224 0.000 0.991 200 Y HN 0.275 nan 8.280 nan 0.000 0.555 201 L N 0.747 121.740 121.223 -0.383 0.000 2.592 201 L HA 0.228 4.563 4.340 -0.008 0.000 0.227 201 L C 0.388 177.129 176.870 -0.215 0.000 1.127 201 L CA -0.157 54.478 54.840 -0.341 0.000 0.884 201 L CB 0.025 41.805 42.059 -0.465 0.000 1.065 201 L HN 0.167 nan 8.230 nan 0.000 0.457 202 I N 1.059 121.506 120.570 -0.204 0.000 2.598 202 I HA 0.146 4.311 4.170 -0.008 0.000 0.284 202 I C 0.434 176.414 176.117 -0.228 0.000 1.140 202 I CA 0.194 61.333 61.300 -0.269 0.000 1.420 202 I CB 0.689 38.452 38.000 -0.394 0.000 1.387 202 I HN 0.041 nan 8.210 nan 0.000 0.553 203 A N 7.061 129.749 122.820 -0.221 0.000 2.572 203 A HA 0.885 5.200 4.320 -0.008 0.000 0.295 203 A C -1.598 175.906 177.584 -0.133 0.000 1.072 203 A CA -0.496 51.413 52.037 -0.214 0.000 0.691 203 A CB 1.908 20.629 19.000 -0.465 0.000 1.291 203 A HN 0.561 nan 8.150 nan 0.000 0.404 204 L N 1.299 122.509 121.223 -0.022 0.000 2.482 204 L HA 0.841 5.176 4.340 -0.008 0.000 0.263 204 L C -1.587 175.305 176.870 0.037 0.000 0.957 204 L CA -0.532 54.267 54.840 -0.067 0.000 0.836 204 L CB 2.034 44.008 42.059 -0.142 0.000 1.324 204 L HN 1.129 nan 8.230 nan 0.000 0.406 205 V N 5.311 125.164 119.914 -0.103 0.000 2.789 205 V HA 0.861 4.977 4.120 -0.008 0.000 0.311 205 V C -1.619 174.292 176.094 -0.305 0.000 1.073 205 V CA -0.339 61.842 62.300 -0.198 0.000 0.921 205 V CB 2.406 34.026 31.823 -0.339 0.000 1.009 205 V HN 0.610 nan 8.190 nan 0.000 0.426 206 V N 5.943 125.653 119.914 -0.339 0.000 2.525 206 V HA 1.019 5.134 4.120 -0.008 0.000 0.299 206 V C 0.396 176.253 176.094 -0.396 0.000 1.034 206 V CA 0.505 62.653 62.300 -0.253 0.000 0.863 206 V CB 1.062 32.883 31.823 -0.003 0.000 0.999 206 V HN 1.361 nan 8.190 nan 0.000 0.423 207 G N 2.824 111.384 108.800 -0.400 0.000 2.428 207 G HA2 0.596 4.552 3.960 -0.008 0.000 0.304 207 G HA3 0.596 4.552 3.960 -0.008 0.000 0.304 207 G C -0.897 173.909 174.900 -0.158 0.000 1.303 207 G CA -0.078 44.801 45.100 -0.367 0.000 0.825 207 G HN 1.038 nan 8.290 nan 0.000 0.484 208 A N 0.458 123.274 122.820 -0.007 0.000 2.990 208 A HA 0.616 4.931 4.320 -0.008 0.000 0.282 208 A C 0.158 177.803 177.584 0.102 0.000 1.688 208 A CA 0.015 52.068 52.037 0.026 0.000 1.391 208 A CB -1.073 17.990 19.000 0.105 0.000 1.112 208 A HN 0.503 nan 8.150 nan 0.000 0.588 209 L N 1.457 122.734 121.223 0.091 0.000 2.322 209 L HA 0.491 4.826 4.340 -0.008 0.000 0.279 209 L C 0.305 177.330 176.870 0.258 0.000 1.036 209 L CA -0.369 54.589 54.840 0.196 0.000 0.807 209 L CB 1.450 43.622 42.059 0.187 0.000 1.226 209 L HN 0.582 nan 8.230 nan 0.000 0.433 210 E N 1.204 121.537 120.200 0.222 0.000 2.339 210 E HA 0.628 4.973 4.350 -0.008 0.000 0.262 210 E C -1.164 175.380 176.600 -0.093 0.000 0.934 210 E CA -0.719 55.735 56.400 0.090 0.000 0.802 210 E CB 2.465 32.189 29.700 0.039 0.000 1.275 210 E HN 0.602 nan 8.360 nan 0.000 0.427 211 S N 0.671 116.140 115.700 -0.385 0.000 2.569 211 S HA 0.725 5.190 4.470 -0.008 0.000 0.280 211 S C -0.721 173.630 174.600 -0.415 0.000 1.111 211 S CA -1.003 56.741 58.200 -0.760 0.000 0.887 211 S CB 2.524 64.665 63.200 -1.765 0.000 1.095 211 S HN 0.568 nan 8.310 nan 0.000 0.476 212 R N 0.909 121.198 120.500 -0.351 0.000 2.621 212 R HA 0.401 4.737 4.340 -0.008 0.000 0.284 212 R C -1.195 175.014 176.300 -0.151 0.000 0.998 212 R CA -0.448 55.541 56.100 -0.186 0.000 0.895 212 R CB 1.828 32.071 30.300 -0.094 0.000 1.195 212 R HN 0.877 nan 8.270 nan 0.000 0.450 213 Q N 4.259 124.000 119.800 -0.097 0.000 2.314 213 Q HA 0.243 4.578 4.340 -0.008 0.000 0.258 213 Q C 0.346 176.341 176.000 -0.007 0.000 0.954 213 Q CA -0.038 55.736 55.803 -0.048 0.000 0.890 213 Q CB 0.905 29.628 28.738 -0.025 0.000 1.210 213 Q HN 0.789 nan 8.270 nan 0.000 0.410 214 I N -0.044 120.539 120.570 0.022 0.000 4.338 214 I HA 0.603 4.768 4.170 -0.008 0.000 0.329 214 I C 0.297 176.447 176.117 0.055 0.000 1.378 214 I CA -0.285 61.043 61.300 0.046 0.000 1.170 214 I CB 1.081 39.126 38.000 0.075 0.000 1.206 214 I HN 0.531 nan 8.210 nan 0.000 0.432 215 G N 1.324 110.157 108.800 0.055 0.000 2.550 215 G HA2 0.391 4.346 3.960 -0.008 0.000 0.293 215 G HA3 0.391 4.346 3.960 -0.008 0.000 0.293 215 G C -2.719 172.216 174.900 0.057 0.000 1.402 215 G CA -0.388 44.746 45.100 0.056 0.000 0.784 215 G HN -0.238 nan 8.290 nan 0.000 0.482 216 P HA -0.040 nan 4.420 nan 0.000 0.220 216 P C 0.825 178.170 177.300 0.076 0.000 1.148 216 P CA 0.928 64.063 63.100 0.058 0.000 0.803 216 P CB 0.194 31.926 31.700 0.052 0.000 0.782 217 R N -1.726 118.827 120.500 0.090 0.000 2.659 217 R HA 0.408 4.743 4.340 -0.008 0.000 0.418 217 R C -0.690 175.699 176.300 0.148 0.000 1.076 217 R CA -0.318 55.856 56.100 0.123 0.000 1.093 217 R CB -0.140 30.240 30.300 0.133 0.000 1.400 217 R HN -0.186 nan 8.270 nan 0.000 0.583 218 T N 1.496 116.126 114.554 0.126 0.000 3.011 218 T HA 0.383 4.728 4.350 -0.008 0.000 0.303 218 T C -1.338 173.411 174.700 0.082 0.000 0.997 218 T CA -0.582 61.600 62.100 0.137 0.000 1.007 218 T CB 1.839 70.813 68.868 0.176 0.000 1.017 218 T HN -0.046 nan 8.240 nan 0.000 0.443 219 L N 3.062 124.326 121.223 0.068 0.000 2.325 219 L HA 0.671 5.006 4.340 -0.008 0.000 0.278 219 L C -0.119 176.722 176.870 -0.048 0.000 1.023 219 L CA -0.811 53.987 54.840 -0.069 0.000 0.811 219 L CB 1.796 43.729 42.059 -0.211 0.000 1.249 219 L HN 0.429 nan 8.230 nan 0.000 0.431 220 V N 1.644 121.499 119.914 -0.098 0.000 2.439 220 V HA 0.349 4.464 4.120 -0.008 0.000 0.282 220 V C -0.910 175.084 176.094 -0.166 0.000 1.039 220 V CA -0.580 61.718 62.300 -0.004 0.000 0.913 220 V CB 1.218 33.109 31.823 0.113 0.000 0.983 220 V HN 0.664 nan 8.190 nan 0.000 0.460 221 W N 3.237 124.541 121.300 0.006 0.000 2.632 221 W HA 0.726 5.381 4.660 -0.008 0.000 0.328 221 W C 0.262 176.774 176.519 -0.012 0.000 1.044 221 W CA -0.108 57.230 57.345 -0.012 0.000 1.225 221 W CB 2.007 31.433 29.460 -0.056 0.000 1.396 221 W HN 0.727 nan 8.180 nan 0.000 0.499 222 S N -0.014 115.825 115.700 0.232 0.000 2.683 222 S HA 0.402 4.867 4.470 -0.008 0.000 0.269 222 S C -0.959 173.740 174.600 0.167 0.000 1.165 222 S CA -1.280 57.020 58.200 0.166 0.000 0.840 222 S CB 1.246 64.514 63.200 0.113 0.000 1.169 222 S HN 0.475 nan 8.310 nan 0.000 0.490 223 E N 0.843 121.132 120.200 0.149 0.000 2.404 223 E HA 0.144 4.489 4.350 -0.008 0.000 0.261 223 E C 0.815 177.469 176.600 0.091 0.000 1.074 223 E CA -0.322 56.159 56.400 0.134 0.000 0.917 223 E CB 0.608 30.379 29.700 0.118 0.000 0.965 223 E HN 0.644 nan 8.360 nan 0.000 0.433 224 K N 1.958 122.408 120.400 0.082 0.000 2.113 224 K HA -0.264 4.051 4.320 -0.008 0.000 0.208 224 K C 1.284 177.909 176.600 0.041 0.000 1.047 224 K CA 1.806 58.127 56.287 0.056 0.000 0.928 224 K CB 0.097 32.629 32.500 0.054 0.000 0.716 224 K HN 0.351 nan 8.250 nan 0.000 0.446 225 E N 0.227 120.452 120.200 0.042 0.000 2.267 225 E HA -0.180 4.165 4.350 -0.008 0.000 0.197 225 E C 1.541 178.155 176.600 0.024 0.000 0.998 225 E CA 1.149 57.566 56.400 0.029 0.000 0.830 225 E CB 0.087 29.803 29.700 0.027 0.000 0.751 225 E HN 0.313 nan 8.360 nan 0.000 0.491 226 Q N -1.152 118.668 119.800 0.034 0.000 2.281 226 Q HA 0.143 4.478 4.340 -0.008 0.000 0.215 226 Q C 1.670 177.692 176.000 0.036 0.000 0.867 226 Q CA -0.009 55.814 55.803 0.033 0.000 0.940 226 Q CB 0.671 29.436 28.738 0.044 0.000 1.111 226 Q HN 0.092 nan 8.270 nan 0.000 0.513 227 V N 0.798 120.732 119.914 0.034 0.000 2.255 227 V HA -0.302 3.814 4.120 -0.008 0.000 0.247 227 V C 2.179 178.284 176.094 0.019 0.000 1.051 227 V CA 2.333 64.649 62.300 0.026 0.000 1.018 227 V CB -0.373 31.454 31.823 0.007 0.000 0.641 227 V HN 0.483 nan 8.190 nan 0.000 0.445 228 E N 0.235 120.441 120.200 0.010 0.000 2.051 228 E HA -0.293 4.053 4.350 -0.008 0.000 0.192 228 E C 2.345 178.954 176.600 0.014 0.000 0.991 228 E CA 1.689 58.095 56.400 0.009 0.000 0.799 228 E CB -0.119 29.578 29.700 -0.004 0.000 0.748 228 E HN 0.545 nan 8.360 nan 0.000 0.449 229 K N -0.027 120.371 120.400 -0.003 0.000 2.057 229 K HA -0.106 4.210 4.320 -0.008 0.000 0.207 229 K C 2.237 178.803 176.600 -0.058 0.000 1.049 229 K CA 1.559 57.836 56.287 -0.017 0.000 0.931 229 K CB 0.013 32.496 32.500 -0.028 0.000 0.714 229 K HN 0.009 nan 8.250 nan 0.000 0.440 230 S N 0.505 116.172 115.700 -0.055 0.000 2.383 230 S HA -0.116 4.350 4.470 -0.008 0.000 0.227 230 S C 1.999 176.552 174.600 -0.079 0.000 1.026 230 S CA 1.038 59.166 58.200 -0.120 0.000 0.981 230 S CB -0.212 63.074 63.200 0.143 0.000 0.818 230 S HN 0.498 nan 8.310 nan 0.000 0.472 231 A N 0.722 123.560 122.820 0.029 0.000 1.883 231 A HA -0.173 4.142 4.320 -0.008 0.000 0.217 231 A C 1.988 179.600 177.584 0.048 0.000 1.186 231 A CA 1.802 53.876 52.037 0.062 0.000 0.624 231 A CB -0.976 18.057 19.000 0.054 0.000 0.822 231 A HN 0.588 nan 8.150 nan 0.000 0.444 232 Y N 0.249 120.502 120.300 -0.079 0.000 2.163 232 Y HA -0.127 4.418 4.550 -0.008 0.000 0.288 232 Y C 2.358 178.179 175.900 -0.130 0.000 1.136 232 Y CA 2.205 60.260 58.100 -0.076 0.000 1.147 232 Y CB -0.371 38.044 38.460 -0.076 0.000 0.987 232 Y HN 0.398 nan 8.280 nan 0.000 0.509 233 E N -0.221 119.828 120.200 -0.251 0.000 2.118 233 E HA -0.187 4.159 4.350 -0.008 0.000 0.195 233 E C 0.828 177.161 176.600 -0.444 0.000 0.992 233 E CA 1.633 57.735 56.400 -0.497 0.000 0.804 233 E CB -0.365 28.788 29.700 -0.911 0.000 0.741 233 E HN 0.453 nan 8.360 nan 0.000 0.458 234 F N -0.280 119.672 119.950 0.003 0.000 2.684 234 F HA 0.245 4.768 4.527 -0.008 0.000 0.298 234 F C 1.672 177.478 175.800 0.009 0.000 1.120 234 F CA 0.123 58.143 58.000 0.033 0.000 1.332 234 F CB -0.264 38.782 39.000 0.078 0.000 0.986 234 F HN -0.022 nan 8.300 nan 0.000 0.524 235 S N -0.941 114.776 115.700 0.029 0.000 2.507 235 S HA -0.159 4.306 4.470 -0.008 0.000 0.235 235 S C 1.365 175.986 174.600 0.034 0.000 0.988 235 S CA 0.883 59.088 58.200 0.007 0.000 0.944 235 S CB -0.456 62.683 63.200 -0.102 0.000 0.762 235 S HN 0.518 nan 8.310 nan 0.000 0.526 236 E N 0.981 121.217 120.200 0.060 0.000 2.511 236 E HA 0.017 4.362 4.350 -0.008 0.000 0.196 236 E C 1.442 178.089 176.600 0.078 0.000 1.066 236 E CA 0.633 57.072 56.400 0.065 0.000 0.871 236 E CB -0.306 29.452 29.700 0.097 0.000 0.863 236 E HN 0.537 nan 8.360 nan 0.000 0.520 237 T N 1.195 115.817 114.554 0.115 0.000 2.635 237 T HA -0.247 4.098 4.350 -0.008 0.000 0.267 237 T C 1.804 176.526 174.700 0.036 0.000 1.040 237 T CA 1.770 63.935 62.100 0.108 0.000 1.156 237 T CB -0.171 68.812 68.868 0.192 0.000 0.863 237 T HN 0.190 nan 8.240 nan 0.000 0.430 238 E N 1.552 121.779 120.200 0.044 0.000 2.058 238 E HA -0.149 4.196 4.350 -0.008 0.000 0.194 238 E C 2.358 178.955 176.600 -0.006 0.000 0.997 238 E CA 1.896 58.304 56.400 0.014 0.000 0.801 238 E CB -0.482 29.236 29.700 0.029 0.000 0.746 238 E HN 0.560 nan 8.360 nan 0.000 0.450 239 S N -0.346 115.353 115.700 -0.001 0.000 2.383 239 S HA -0.221 4.244 4.470 -0.008 0.000 0.229 239 S C 2.138 176.722 174.600 -0.027 0.000 1.030 239 S CA 1.590 59.779 58.200 -0.018 0.000 1.002 239 S CB -0.440 62.742 63.200 -0.029 0.000 0.829 239 S HN 0.324 nan 8.310 nan 0.000 0.467 240 M N 0.734 120.322 119.600 -0.019 0.000 2.175 240 M HA 0.087 4.562 4.480 -0.008 0.000 0.264 240 M C 2.253 178.527 176.300 -0.043 0.000 1.063 240 M CA 1.214 56.501 55.300 -0.021 0.000 1.119 240 M CB -0.594 32.010 32.600 0.007 0.000 1.377 240 M HN 0.296 nan 8.290 nan 0.000 0.415 241 L N 0.064 121.244 121.223 -0.072 0.000 2.046 241 L HA -0.233 4.102 4.340 -0.008 0.000 0.208 241 L C 2.466 179.335 176.870 -0.002 0.000 1.077 241 L CA 1.441 56.234 54.840 -0.077 0.000 0.747 241 L CB -0.509 41.441 42.059 -0.182 0.000 0.896 241 L HN 0.258 nan 8.230 nan 0.000 0.432 242 K N 0.026 120.419 120.400 -0.013 0.000 2.057 242 K HA -0.151 4.165 4.320 -0.008 0.000 0.207 242 K C 2.043 178.629 176.600 -0.023 0.000 1.049 242 K CA 1.346 57.633 56.287 0.001 0.000 0.931 242 K CB -0.182 32.317 32.500 -0.002 0.000 0.714 242 K HN 0.257 nan 8.250 nan 0.000 0.440 243 I N 0.873 121.417 120.570 -0.043 0.000 2.202 243 I HA -0.260 3.906 4.170 -0.008 0.000 0.242 243 I C 2.508 178.550 176.117 -0.125 0.000 1.091 243 I CA 1.069 62.330 61.300 -0.065 0.000 1.368 243 I CB -0.399 37.570 38.000 -0.051 0.000 1.058 243 I HN 0.130 nan 8.210 nan 0.000 0.410 244 A N 0.444 123.172 122.820 -0.153 0.000 1.940 244 A HA -0.247 4.068 4.320 -0.008 0.000 0.219 244 A C 2.221 179.417 177.584 -0.646 0.000 1.176 244 A CA 1.822 53.625 52.037 -0.390 0.000 0.631 244 A CB -0.623 18.206 19.000 -0.286 0.000 0.814 244 A HN 0.460 nan 8.150 nan 0.000 0.446 245 E N -0.786 119.271 120.200 -0.239 0.000 2.110 245 E HA -0.218 4.127 4.350 -0.008 0.000 0.193 245 E C 1.722 178.256 176.600 -0.111 0.000 0.988 245 E CA 1.120 57.493 56.400 -0.045 0.000 0.804 245 E CB -0.169 29.636 29.700 0.175 0.000 0.745 245 E HN 0.694 nan 8.360 nan 0.000 0.458 246 D N 0.542 120.877 120.400 -0.109 0.000 2.117 246 D HA -0.137 4.498 4.640 -0.008 0.000 0.197 246 D C 1.850 178.067 176.300 -0.139 0.000 0.987 246 D CA 0.991 54.937 54.000 -0.090 0.000 0.829 246 D CB 0.042 40.803 40.800 -0.064 0.000 0.961 246 D HN 0.101 nan 8.370 nan 0.000 0.460 247 L N -1.158 119.934 121.223 -0.218 0.000 2.209 247 L HA 0.221 4.556 4.340 -0.008 0.000 0.207 247 L C 2.381 179.070 176.870 -0.302 0.000 1.094 247 L CA 1.097 55.801 54.840 -0.227 0.000 0.790 247 L CB -0.210 41.719 42.059 -0.216 0.000 0.932 247 L HN 0.127 nan 8.230 nan 0.000 0.447 248 G N -1.061 107.407 108.800 -0.552 0.000 2.850 248 G HA2 0.462 4.418 3.960 -0.008 0.000 0.211 248 G HA3 0.462 4.418 3.960 -0.008 0.000 0.211 248 G C 0.703 175.412 174.900 -0.318 0.000 1.124 248 G CA 0.503 45.177 45.100 -0.710 0.000 0.769 248 G HN 0.505 nan 8.290 nan 0.000 0.535 249 G N -0.342 108.379 108.800 -0.132 0.000 2.566 249 G HA2 -0.004 3.952 3.960 -0.008 0.000 0.599 249 G HA3 -0.004 3.952 3.960 -0.008 0.000 0.599 249 G C -3.046 172.080 174.900 0.377 0.000 1.292 249 G CA -0.768 44.401 45.100 0.114 0.000 0.922 249 G HN 0.164 nan 8.290 nan 0.000 0.514 250 P HA 0.213 nan 4.420 nan 0.000 0.264 250 P C -0.424 177.132 177.300 0.427 0.000 1.183 250 P CA 0.221 63.508 63.100 0.312 0.000 0.763 250 P CB 0.175 31.963 31.700 0.148 0.000 0.807 251 Y N 4.469 124.955 120.300 0.310 0.000 2.537 251 Y HA 0.160 4.705 4.550 -0.008 0.000 0.339 251 Y C 1.212 177.094 175.900 -0.029 0.000 1.066 251 Y CA -0.031 58.120 58.100 0.086 0.000 1.357 251 Y CB 0.320 38.885 38.460 0.175 0.000 1.175 251 Y HN 0.203 nan 8.280 nan 0.000 0.525 252 V N 3.093 122.616 119.914 -0.652 0.000 3.647 252 V HA 0.052 4.167 4.120 -0.008 0.000 0.279 252 V C 0.537 176.180 176.094 -0.751 0.000 1.314 252 V CA 0.144 62.059 62.300 -0.640 0.000 1.125 252 V CB -0.783 30.639 31.823 -0.669 0.000 0.907 252 V HN 0.832 nan 8.190 nan 0.000 0.434 253 W N 1.153 121.991 121.300 -0.772 0.000 3.278 253 W HA 0.666 5.322 4.660 -0.008 0.000 0.308 253 W C 1.834 178.273 176.519 -0.133 0.000 1.253 253 W CA 0.665 57.729 57.345 -0.468 0.000 1.759 253 W CB 0.206 29.331 29.460 -0.558 0.000 1.093 253 W HN 0.503 nan 8.180 nan 0.000 0.648 254 G N 0.613 109.505 108.800 0.152 0.000 4.951 254 G HA2 -0.375 3.581 3.960 -0.008 0.000 0.295 254 G HA3 -0.375 3.581 3.960 -0.008 0.000 0.295 254 G C 0.184 175.329 174.900 0.407 0.000 1.540 254 G CA 0.358 45.604 45.100 0.244 0.000 1.044 254 G HN 0.205 nan 8.290 nan 0.000 0.731 255 Q N -0.061 119.964 119.800 0.374 0.000 2.227 255 Q HA 0.697 5.032 4.340 -0.008 0.000 0.245 255 Q C -1.207 175.074 176.000 0.468 0.000 0.926 255 Q CA -0.709 55.303 55.803 0.348 0.000 0.895 255 Q CB 1.102 29.985 28.738 0.241 0.000 1.230 255 Q HN 0.675 nan 8.270 nan 0.000 0.450 256 Y N 2.917 123.340 120.300 0.204 0.000 2.805 256 Y HA 0.372 4.917 4.550 -0.008 0.000 0.339 256 Y C -1.364 174.608 175.900 0.120 0.000 1.012 256 Y CA -0.795 57.383 58.100 0.130 0.000 1.262 256 Y CB 0.604 39.005 38.460 -0.097 0.000 1.100 256 Y HN 0.648 nan 8.280 nan 0.000 0.559 257 D N 3.940 124.234 120.400 -0.177 0.000 2.277 257 D HA 0.494 5.130 4.640 -0.008 0.000 0.250 257 D C -0.799 175.369 176.300 -0.221 0.000 1.032 257 D CA -0.142 53.838 54.000 -0.034 0.000 0.947 257 D CB 1.951 42.884 40.800 0.222 0.000 1.159 257 D HN 0.501 nan 8.370 nan 0.000 0.460 258 L N 1.223 122.434 121.223 -0.021 0.000 2.346 258 L HA 0.474 4.809 4.340 -0.008 0.000 0.276 258 L C -0.964 175.942 176.870 0.060 0.000 1.006 258 L CA -1.072 53.729 54.840 -0.066 0.000 0.817 258 L CB 1.796 43.804 42.059 -0.086 0.000 1.272 258 L HN 0.094 nan 8.230 nan 0.000 0.421 259 L N 4.080 125.267 121.223 -0.059 0.000 2.325 259 L HA 0.548 4.883 4.340 -0.008 0.000 0.281 259 L C -0.864 175.880 176.870 -0.210 0.000 1.004 259 L CA -0.305 54.455 54.840 -0.135 0.000 0.823 259 L CB 1.831 43.617 42.059 -0.456 0.000 1.236 259 L HN 0.253 nan 8.230 nan 0.000 0.415 260 V N 6.633 126.499 119.914 -0.081 0.000 2.348 260 V HA 0.342 4.457 4.120 -0.008 0.000 0.270 260 V C 0.513 176.515 176.094 -0.153 0.000 1.037 260 V CA -0.424 61.838 62.300 -0.063 0.000 0.872 260 V CB 0.807 32.703 31.823 0.122 0.000 1.002 260 V HN 0.674 nan 8.190 nan 0.000 0.464 261 L N 7.295 128.328 121.223 -0.317 0.000 2.479 261 L HA 0.426 4.762 4.340 -0.008 0.000 0.248 261 L C -1.923 174.781 176.870 -0.277 0.000 1.205 261 L CA -1.334 53.262 54.840 -0.406 0.000 0.817 261 L CB 0.289 41.886 42.059 -0.768 0.000 1.162 261 L HN 0.414 nan 8.230 nan 0.000 0.486 262 P HA 0.128 nan 4.420 nan 0.000 0.273 262 P C -2.271 174.976 177.300 -0.088 0.000 1.250 262 P CA -1.069 61.888 63.100 -0.239 0.000 0.793 262 P CB -0.036 31.462 31.700 -0.337 0.000 1.011 263 P HA -0.081 nan 4.420 nan 0.000 0.229 263 P C 0.994 178.337 177.300 0.072 0.000 1.160 263 P CA 1.182 64.304 63.100 0.038 0.000 0.777 263 P CB -0.303 31.423 31.700 0.043 0.000 0.814 264 S N -1.839 113.928 115.700 0.112 0.000 2.603 264 S HA -0.002 4.463 4.470 -0.008 0.000 0.220 264 S C 0.512 175.218 174.600 0.177 0.000 0.967 264 S CA -0.482 57.816 58.200 0.163 0.000 0.920 264 S CB -1.330 62.019 63.200 0.248 0.000 0.773 264 S HN -0.038 nan 8.310 nan 0.000 0.529 265 F N 4.671 124.570 119.950 -0.085 0.000 2.608 265 F HA 0.246 4.769 4.527 -0.007 0.000 0.380 265 F C -1.675 174.000 175.800 -0.209 0.000 1.083 265 F CA -2.240 55.628 58.000 -0.219 0.000 1.266 265 F CB 0.775 39.547 39.000 -0.380 0.000 1.076 265 F HN 0.020 nan 8.300 nan 0.000 0.574 266 P HA -0.039 nan 4.420 nan 0.000 0.236 266 P C -1.025 175.491 177.300 -1.306 0.000 1.177 266 P CA 1.207 63.645 63.100 -1.105 0.000 0.773 266 P CB 0.084 30.981 31.700 -1.338 0.000 0.878 267 Y N -1.861 117.946 120.300 -0.822 0.000 2.633 267 Y HA 0.577 5.122 4.550 -0.009 0.000 0.339 267 Y C 2.062 177.890 175.900 -0.120 0.000 1.045 267 Y CA -0.661 57.188 58.100 -0.419 0.000 1.098 267 Y CB 0.230 38.476 38.460 -0.357 0.000 1.296 267 Y HN -0.332 nan 8.280 nan 0.000 0.494 268 G N -0.258 108.599 108.800 0.096 0.000 2.408 268 G HA2 0.331 4.287 3.960 -0.008 0.000 0.217 268 G HA3 0.331 4.287 3.960 -0.008 0.000 0.217 268 G C 0.380 175.433 174.900 0.254 0.000 1.150 268 G CA 0.882 46.041 45.100 0.098 0.000 0.776 268 G HN 0.952 nan 8.290 nan 0.000 0.542 269 G N -1.772 107.226 108.800 0.330 0.000 2.660 269 G HA2 0.523 4.478 3.960 -0.008 0.000 0.290 269 G HA3 0.523 4.478 3.960 -0.008 0.000 0.290 269 G C -1.846 173.294 174.900 0.400 0.000 1.432 269 G CA -0.695 44.634 45.100 0.383 0.000 0.807 269 G HN 0.281 nan 8.290 nan 0.000 0.485 270 M N 1.326 121.127 119.600 0.335 0.000 2.271 270 M HA 0.362 4.837 4.480 -0.008 0.000 0.285 270 M C -0.014 176.322 176.300 0.059 0.000 1.059 270 M CA -1.004 54.406 55.300 0.182 0.000 0.940 270 M CB 1.963 34.684 32.600 0.200 0.000 1.636 270 M HN 0.559 nan 8.290 nan 0.000 0.460 271 E N 2.383 122.602 120.200 0.031 0.000 2.424 271 E HA 0.066 4.411 4.350 -0.008 0.000 0.237 271 E C -1.056 175.458 176.600 -0.143 0.000 1.381 271 E CA -0.009 56.400 56.400 0.015 0.000 1.587 271 E CB -1.093 28.622 29.700 0.025 0.000 1.398 271 E HN 0.812 nan 8.360 nan 0.000 0.439 272 N N 3.652 122.217 118.700 -0.226 0.000 2.412 272 N HA 0.029 4.764 4.740 -0.008 0.000 0.258 272 N C -2.335 172.997 175.510 -0.296 0.000 1.236 272 N CA -0.759 52.097 53.050 -0.322 0.000 0.882 272 N CB 0.406 38.582 38.487 -0.519 0.000 1.066 272 N HN 0.242 nan 8.380 nan 0.000 0.465 273 P HA -0.020 nan 4.420 nan 0.000 0.271 273 P C 0.113 177.275 177.300 -0.229 0.000 1.216 273 P CA -0.138 62.653 63.100 -0.515 0.000 0.771 273 P CB 0.663 31.891 31.700 -0.787 0.000 0.864 274 C N 0.739 119.962 119.300 -0.129 0.000 5.678 274 C HA -0.206 4.250 4.460 -0.008 0.000 0.302 274 C C 0.561 175.514 174.990 -0.063 0.000 2.210 274 C CA 0.700 59.730 59.018 0.019 0.000 1.973 274 C CB -2.535 25.248 27.740 0.072 0.000 2.925 274 C HN 0.655 nan 8.230 nan 0.000 0.410 275 L N 1.152 122.298 121.223 -0.128 0.000 2.457 275 L HA 0.442 4.778 4.340 -0.008 0.000 0.259 275 L C 0.123 176.966 176.870 -0.046 0.000 1.377 275 L CA 0.405 55.191 54.840 -0.091 0.000 0.887 275 L CB 0.626 42.683 42.059 -0.003 0.000 1.085 275 L HN 0.190 nan 8.230 nan 0.000 0.509 276 T N 3.325 117.762 114.554 -0.194 0.000 2.902 276 T HA 0.245 4.590 4.350 -0.008 0.000 0.301 276 T C -0.200 174.587 174.700 0.145 0.000 1.012 276 T CA 0.737 62.806 62.100 -0.051 0.000 1.151 276 T CB -0.081 68.739 68.868 -0.081 0.000 0.946 276 T HN 0.126 nan 8.240 nan 0.000 0.542 277 F N 3.373 123.205 119.950 -0.197 0.000 2.404 277 F HA 0.545 5.067 4.527 -0.008 0.000 0.339 277 F C 0.500 176.100 175.800 -0.333 0.000 1.105 277 F CA -1.559 56.220 58.000 -0.369 0.000 1.087 277 F CB 0.988 39.658 39.000 -0.551 0.000 1.143 277 F HN 0.286 nan 8.300 nan 0.000 0.491 278 V N -0.447 119.318 119.914 -0.249 0.000 2.962 278 V HA 0.626 4.741 4.120 -0.008 0.000 0.313 278 V C -0.158 175.878 176.094 -0.098 0.000 1.099 278 V CA -0.884 61.352 62.300 -0.107 0.000 0.971 278 V CB 1.368 33.110 31.823 -0.136 0.000 1.028 278 V HN 0.716 nan 8.190 nan 0.000 0.430 279 T N 3.511 118.157 114.554 0.153 0.000 2.930 279 T HA 0.323 4.668 4.350 -0.008 0.000 0.306 279 T C -1.145 173.640 174.700 0.141 0.000 1.045 279 T CA -0.450 61.755 62.100 0.175 0.000 1.134 279 T CB 1.043 70.025 68.868 0.190 0.000 0.961 279 T HN 0.873 nan 8.240 nan 0.000 0.545 280 P HA 0.028 nan 4.420 nan 0.000 0.245 280 P C 1.197 178.581 177.300 0.140 0.000 1.212 280 P CA 0.562 63.736 63.100 0.123 0.000 0.774 280 P CB -0.318 31.419 31.700 0.063 0.000 0.999 281 T N -3.114 111.535 114.554 0.159 0.000 3.163 281 T HA 0.018 4.363 4.350 -0.008 0.000 0.260 281 T C 1.665 176.488 174.700 0.206 0.000 1.156 281 T CA 0.352 62.566 62.100 0.190 0.000 1.072 281 T CB -1.069 67.977 68.868 0.297 0.000 0.937 281 T HN 0.072 nan 8.240 nan 0.000 0.528 282 L N -0.013 121.348 121.223 0.231 0.000 2.478 282 L HA 0.277 4.612 4.340 -0.008 0.000 0.223 282 L C 1.114 178.096 176.870 0.186 0.000 1.140 282 L CA 0.377 55.379 54.840 0.270 0.000 0.842 282 L CB -0.365 41.959 42.059 0.443 0.000 0.953 282 L HN 0.317 nan 8.230 nan 0.000 0.452 283 L N 0.754 122.049 121.223 0.120 0.000 2.533 283 L HA 0.139 4.475 4.340 -0.008 0.000 0.239 283 L C 1.696 178.578 176.870 0.020 0.000 1.376 283 L CA -0.427 54.422 54.840 0.016 0.000 1.240 283 L CB 0.035 42.101 42.059 0.011 0.000 1.487 283 L HN 0.099 nan 8.230 nan 0.000 0.419 284 A N 0.601 123.439 122.820 0.031 0.000 2.119 284 A HA 0.173 4.488 4.320 -0.008 0.000 0.217 284 A C 1.944 179.538 177.584 0.017 0.000 1.153 284 A CA 0.976 53.028 52.037 0.025 0.000 0.692 284 A CB -0.206 18.811 19.000 0.028 0.000 0.799 284 A HN 0.768 nan 8.150 nan 0.000 0.458 285 G N -0.221 108.595 108.800 0.027 0.000 2.176 285 G HA2 -0.294 3.661 3.960 -0.008 0.000 0.253 285 G HA3 -0.294 3.661 3.960 -0.008 0.000 0.253 285 G C 0.266 175.245 174.900 0.131 0.000 0.979 285 G CA 1.019 46.148 45.100 0.048 0.000 0.641 285 G HN 0.988 nan 8.290 nan 0.000 0.530 286 D N -0.651 119.819 120.400 0.117 0.000 2.562 286 D HA 0.212 4.847 4.640 -0.008 0.000 0.246 286 D C 0.974 177.324 176.300 0.084 0.000 1.347 286 D CA 0.401 54.483 54.000 0.136 0.000 0.800 286 D CB -0.474 40.357 40.800 0.052 0.000 1.111 286 D HN 0.489 nan 8.370 nan 0.000 0.508 287 K N -0.131 120.299 120.400 0.051 0.000 3.407 287 K HA -0.222 4.093 4.320 -0.008 0.000 0.312 287 K C 1.126 177.781 176.600 0.091 0.000 1.302 287 K CA 1.074 57.381 56.287 0.033 0.000 0.931 287 K CB -2.370 30.117 32.500 -0.021 0.000 1.257 287 K HN 0.332 nan 8.250 nan 0.000 0.454 288 S N 0.306 116.041 115.700 0.060 0.000 2.481 288 S HA -0.019 4.447 4.470 -0.008 0.000 0.231 288 S C 1.283 175.973 174.600 0.150 0.000 0.996 288 S CA 0.546 58.774 58.200 0.046 0.000 0.942 288 S CB -0.053 63.060 63.200 -0.146 0.000 0.768 288 S HN 0.408 nan 8.310 nan 0.000 0.520 289 L N 2.487 123.808 121.223 0.164 0.000 2.791 289 L HA 0.292 4.627 4.340 -0.008 0.000 0.239 289 L C 1.792 178.819 176.870 0.261 0.000 1.203 289 L CA 0.159 55.125 54.840 0.210 0.000 1.002 289 L CB -0.200 41.974 42.059 0.191 0.000 1.295 289 L HN 0.409 nan 8.230 nan 0.000 0.504 290 S N -0.999 114.870 115.700 0.282 0.000 2.561 290 S HA -0.122 4.344 4.470 -0.008 0.000 0.225 290 S C 1.719 176.486 174.600 0.278 0.000 0.977 290 S CA 0.499 58.882 58.200 0.305 0.000 0.926 290 S CB -0.444 62.938 63.200 0.303 0.000 0.769 290 S HN 0.653 nan 8.310 nan 0.000 0.533 291 N N 2.214 121.077 118.700 0.273 0.000 2.205 291 N HA -0.120 4.616 4.740 -0.008 0.000 0.186 291 N C 1.497 177.135 175.510 0.213 0.000 1.015 291 N CA 1.406 54.597 53.050 0.236 0.000 0.862 291 N CB -0.793 37.812 38.487 0.197 0.000 0.986 291 N HN 0.411 nan 8.380 nan 0.000 0.429 292 V N 1.654 121.685 119.914 0.196 0.000 2.343 292 V HA -0.177 3.938 4.120 -0.008 0.000 0.247 292 V C 2.600 178.823 176.094 0.215 0.000 1.051 292 V CA 1.000 63.407 62.300 0.179 0.000 1.036 292 V CB -0.416 31.493 31.823 0.143 0.000 0.654 292 V HN 0.205 nan 8.190 nan 0.000 0.451 293 I N 0.895 121.578 120.570 0.188 0.000 2.179 293 I HA -0.214 3.951 4.170 -0.008 0.000 0.242 293 I C 2.759 178.990 176.117 0.190 0.000 1.088 293 I CA 1.942 63.342 61.300 0.166 0.000 1.357 293 I CB -1.834 36.255 38.000 0.148 0.000 1.051 293 I HN 0.305 nan 8.210 nan 0.000 0.409 294 A N 0.089 123.023 122.820 0.190 0.000 1.908 294 A HA -0.303 4.013 4.320 -0.008 0.000 0.218 294 A C 2.322 180.012 177.584 0.176 0.000 1.181 294 A CA 2.258 54.391 52.037 0.160 0.000 0.627 294 A CB -1.176 17.925 19.000 0.168 0.000 0.818 294 A HN 0.576 nan 8.150 nan 0.000 0.445 295 H N -0.359 118.785 119.070 0.124 0.000 2.293 295 H HA -0.100 4.451 4.556 -0.008 0.000 0.300 295 H C 2.044 177.456 175.328 0.139 0.000 1.082 295 H CA 1.938 58.051 56.048 0.107 0.000 1.308 295 H CB 0.079 29.919 29.762 0.130 0.000 1.375 295 H HN 0.391 nan 8.280 nan 0.000 0.495 296 E N 0.478 120.891 120.200 0.355 0.000 2.077 296 E HA -0.146 4.200 4.350 -0.008 0.000 0.193 296 E C 2.584 179.376 176.600 0.318 0.000 0.989 296 E CA 1.031 57.660 56.400 0.382 0.000 0.800 296 E CB -0.306 29.617 29.700 0.372 0.000 0.746 296 E HN 0.600 nan 8.360 nan 0.000 0.452 297 I N 1.186 121.884 120.570 0.213 0.000 2.151 297 I HA -0.305 3.860 4.170 -0.008 0.000 0.243 297 I C 2.337 178.627 176.117 0.289 0.000 1.080 297 I CA 1.181 62.514 61.300 0.055 0.000 1.339 297 I CB -0.235 37.699 38.000 -0.111 0.000 1.039 297 I HN -0.019 nan 8.210 nan 0.000 0.409 298 S N -0.680 115.157 115.700 0.228 0.000 2.383 298 S HA -0.217 4.248 4.470 -0.008 0.000 0.229 298 S C 1.905 176.699 174.600 0.324 0.000 1.030 298 S CA 1.002 59.366 58.200 0.274 0.000 1.002 298 S CB -0.490 62.731 63.200 0.036 0.000 0.829 298 S HN 0.433 nan 8.310 nan 0.000 0.467 299 H N 1.537 120.708 119.070 0.169 0.000 2.489 299 H HA 0.032 4.583 4.556 -0.008 0.000 0.295 299 H C 2.149 177.532 175.328 0.090 0.000 1.082 299 H CA 1.056 57.173 56.048 0.116 0.000 1.295 299 H CB -0.407 29.397 29.762 0.069 0.000 1.380 299 H HN 0.322 nan 8.280 nan 0.000 0.548 300 S N -0.520 115.296 115.700 0.193 0.000 2.465 300 S HA -0.144 4.322 4.470 -0.008 0.000 0.241 300 S C 1.584 176.066 174.600 -0.198 0.000 1.000 300 S CA 0.693 58.800 58.200 -0.154 0.000 0.964 300 S CB 0.010 63.037 63.200 -0.289 0.000 0.763 300 S HN 0.553 nan 8.310 nan 0.000 0.512 301 W N 1.048 122.468 121.300 0.200 0.000 3.330 301 W HA 0.151 4.805 4.660 -0.008 0.000 0.243 301 W C 0.575 177.143 176.519 0.081 0.000 0.954 301 W CA 0.263 57.682 57.345 0.125 0.000 2.074 301 W CB -1.001 28.514 29.460 0.091 0.000 1.096 301 W HN 0.148 nan 8.180 nan 0.000 0.643 302 T N -0.359 114.420 114.554 0.376 0.000 2.794 302 T HA 0.573 4.918 4.350 -0.008 0.000 0.304 302 T C 0.673 175.556 174.700 0.305 0.000 0.973 302 T CA 0.611 62.865 62.100 0.256 0.000 0.972 302 T CB 0.862 69.885 68.868 0.258 0.000 0.952 302 T HN 0.404 nan 8.240 nan 0.000 0.509 303 G N 4.352 113.283 108.800 0.219 0.000 3.131 303 G HA2 -0.250 3.705 3.960 -0.008 0.000 0.198 303 G HA3 -0.250 3.705 3.960 -0.008 0.000 0.198 303 G C 0.971 175.959 174.900 0.146 0.000 1.435 303 G CA -0.089 45.151 45.100 0.234 0.000 1.016 303 G HN 0.538 nan 8.290 nan 0.000 0.499 304 N N 0.538 119.302 118.700 0.106 0.000 2.368 304 N HA 0.299 5.034 4.740 -0.008 0.000 0.176 304 N C 2.180 177.808 175.510 0.197 0.000 1.021 304 N CA 0.997 54.067 53.050 0.033 0.000 0.888 304 N CB 0.036 38.381 38.487 -0.238 0.000 0.995 304 N HN 0.484 nan 8.380 nan 0.000 0.437 305 L N -0.073 121.230 121.223 0.133 0.000 2.265 305 L HA 0.195 4.530 4.340 -0.008 0.000 0.195 305 L C 0.058 176.851 176.870 -0.129 0.000 1.083 305 L CA 0.403 55.206 54.840 -0.061 0.000 0.798 305 L CB 0.181 42.127 42.059 -0.190 0.000 0.989 305 L HN -0.156 nan 8.230 nan 0.000 0.472 306 V N 0.440 120.293 119.914 -0.102 0.000 2.383 306 V HA 0.298 4.413 4.120 -0.008 0.000 0.275 306 V C -0.261 175.791 176.094 -0.070 0.000 1.036 306 V CA -0.252 61.959 62.300 -0.147 0.000 0.889 306 V CB 1.121 32.771 31.823 -0.289 0.000 0.985 306 V HN 0.196 nan 8.190 nan 0.000 0.459 307 T N 4.379 118.890 114.554 -0.073 0.000 2.876 307 T HA 0.343 4.688 4.350 -0.008 0.000 0.289 307 T C -0.079 174.568 174.700 -0.088 0.000 1.014 307 T CA -0.755 61.331 62.100 -0.023 0.000 0.986 307 T CB 1.123 69.997 68.868 0.009 0.000 1.021 307 T HN 0.871 nan 8.240 nan 0.000 0.458 308 N N 2.252 120.901 118.700 -0.086 0.000 2.454 308 N HA 0.052 4.787 4.740 -0.008 0.000 0.260 308 N C 0.869 176.252 175.510 -0.212 0.000 1.218 308 N CA -0.456 52.513 53.050 -0.136 0.000 0.904 308 N CB 1.354 39.805 38.487 -0.061 0.000 1.065 308 N HN 0.556 nan 8.380 nan 0.000 0.462 309 K N 0.988 121.283 120.400 -0.175 0.000 2.103 309 K HA -0.091 4.224 4.320 -0.008 0.000 0.204 309 K C 0.575 177.064 176.600 -0.185 0.000 1.052 309 K CA 1.313 57.500 56.287 -0.166 0.000 0.945 309 K CB 0.082 32.495 32.500 -0.144 0.000 0.722 309 K HN 0.868 nan 8.250 nan 0.000 0.443 310 T N -5.226 109.261 114.554 -0.113 0.000 2.812 310 T HA 0.216 4.561 4.350 -0.008 0.000 0.294 310 T C -0.017 174.578 174.700 -0.175 0.000 1.159 310 T CA -0.927 61.057 62.100 -0.192 0.000 1.008 310 T CB 0.245 69.132 68.868 0.033 0.000 1.289 310 T HN 0.276 nan 8.240 nan 0.000 0.514 311 W N 0.132 121.454 121.300 0.036 0.000 2.937 311 W HA 0.149 4.803 4.660 -0.010 0.000 0.245 311 W C 1.237 177.759 176.519 0.005 0.000 1.306 311 W CA -0.198 57.132 57.345 -0.025 0.000 1.470 311 W CB -0.061 29.305 29.460 -0.157 0.000 1.132 311 W HN 0.702 nan 8.180 nan 0.000 0.675 312 D N -1.113 119.369 120.400 0.138 0.000 2.218 312 D HA -0.139 4.496 4.640 -0.008 0.000 0.204 312 D C 1.343 177.574 176.300 -0.115 0.000 0.976 312 D CA 1.279 55.258 54.000 -0.036 0.000 0.853 312 D CB -0.299 40.379 40.800 -0.204 0.000 0.939 312 D HN 0.334 nan 8.370 nan 0.000 0.481 313 H N -0.898 118.307 119.070 0.225 0.000 2.507 313 H HA 0.060 4.612 4.556 -0.006 0.000 0.294 313 H C 1.081 176.494 175.328 0.141 0.000 1.064 313 H CA -0.374 55.789 56.048 0.193 0.000 1.138 313 H CB -0.171 29.625 29.762 0.056 0.000 1.515 313 H HN 0.063 nan 8.280 nan 0.000 0.547 314 F N 2.374 122.425 119.950 0.169 0.000 2.192 314 F HA -0.266 4.256 4.527 -0.008 0.000 0.301 314 F C 2.369 178.222 175.800 0.089 0.000 1.079 314 F CA 1.212 59.310 58.000 0.164 0.000 1.303 314 F CB -0.297 38.837 39.000 0.224 0.000 1.024 314 F HN 0.399 nan 8.300 nan 0.000 0.494 315 W N 0.743 122.053 121.300 0.016 0.000 2.364 315 W HA -0.225 4.430 4.660 -0.008 0.000 0.281 315 W C 1.517 177.977 176.519 -0.098 0.000 1.219 315 W CA 1.099 58.368 57.345 -0.126 0.000 1.220 315 W CB -1.461 27.962 29.460 -0.061 0.000 1.127 315 W HN 0.143 nan 8.180 nan 0.000 0.556 316 L N 1.400 122.014 121.223 -1.016 0.000 1.994 316 L HA -0.281 4.054 4.340 -0.008 0.000 0.208 316 L C 2.604 179.320 176.870 -0.256 0.000 1.071 316 L CA 2.035 56.336 54.840 -0.897 0.000 0.745 316 L CB -1.179 40.489 42.059 -0.652 0.000 0.892 316 L HN -0.027 nan 8.230 nan 0.000 0.431 317 N N -0.324 118.266 118.700 -0.184 0.000 2.043 317 N HA -0.186 4.549 4.740 -0.008 0.000 0.193 317 N C 1.834 177.311 175.510 -0.054 0.000 1.037 317 N CA 1.323 54.355 53.050 -0.030 0.000 0.851 317 N CB -0.156 38.336 38.487 0.008 0.000 1.027 317 N HN 0.255 nan 8.380 nan 0.000 0.422 318 E N -0.326 119.670 120.200 -0.339 0.000 2.051 318 E HA 0.064 4.410 4.350 -0.008 0.000 0.189 318 E C 2.121 178.657 176.600 -0.107 0.000 0.979 318 E CA 0.871 57.027 56.400 -0.406 0.000 0.803 318 E CB -0.864 28.139 29.700 -1.161 0.000 0.761 318 E HN 0.393 nan 8.360 nan 0.000 0.451 319 G N 0.831 109.622 108.800 -0.015 0.000 2.446 319 G HA2 -0.286 3.669 3.960 -0.008 0.000 0.217 319 G HA3 -0.286 3.669 3.960 -0.008 0.000 0.217 319 G C 1.283 176.274 174.900 0.152 0.000 1.168 319 G CA 1.247 46.447 45.100 0.167 0.000 0.771 319 G HN 0.329 nan 8.290 nan 0.000 0.551 320 H N -0.297 118.839 119.070 0.110 0.000 2.423 320 H HA 0.038 4.589 4.556 -0.008 0.000 0.297 320 H C 2.887 178.346 175.328 0.218 0.000 1.075 320 H CA 1.641 57.806 56.048 0.196 0.000 1.342 320 H CB -0.047 29.798 29.762 0.137 0.000 1.395 320 H HN 0.287 nan 8.280 nan 0.000 0.530 321 T N -0.321 114.320 114.554 0.145 0.000 2.777 321 T HA -0.112 4.233 4.350 -0.008 0.000 0.266 321 T C 2.280 176.984 174.700 0.006 0.000 1.040 321 T CA 1.191 63.221 62.100 -0.116 0.000 1.141 321 T CB -0.332 68.094 68.868 -0.738 0.000 0.868 321 T HN 0.092 nan 8.240 nan 0.000 0.444 322 V N 0.579 120.617 119.914 0.205 0.000 2.343 322 V HA -0.188 3.927 4.120 -0.008 0.000 0.247 322 V C 2.002 178.300 176.094 0.339 0.000 1.051 322 V CA 1.622 64.108 62.300 0.310 0.000 1.036 322 V CB -0.747 31.277 31.823 0.335 0.000 0.654 322 V HN 0.491 nan 8.190 nan 0.000 0.451 323 Y N 0.359 120.916 120.300 0.428 0.000 2.128 323 Y HA -0.252 4.293 4.550 -0.008 0.000 0.284 323 Y C 2.261 178.375 175.900 0.358 0.000 1.154 323 Y CA 1.831 60.217 58.100 0.477 0.000 1.149 323 Y CB -0.215 38.464 38.460 0.366 0.000 0.976 323 Y HN 0.126 nan 8.280 nan 0.000 0.505 324 L N -0.009 121.433 121.223 0.365 0.000 2.056 324 L HA -0.197 4.138 4.340 -0.008 0.000 0.207 324 L C 2.574 179.523 176.870 0.132 0.000 1.078 324 L CA 1.748 56.732 54.840 0.239 0.000 0.749 324 L CB -0.659 41.514 42.059 0.189 0.000 0.901 324 L HN 0.341 nan 8.230 nan 0.000 0.433 325 E N 0.731 120.997 120.200 0.110 0.000 2.049 325 E HA -0.288 4.057 4.350 -0.008 0.000 0.198 325 E C 2.296 178.934 176.600 0.063 0.000 1.007 325 E CA 1.576 58.037 56.400 0.102 0.000 0.809 325 E CB 0.012 29.807 29.700 0.158 0.000 0.749 325 E HN 0.398 nan 8.360 nan 0.000 0.450 326 R N -0.828 119.660 120.500 -0.021 0.000 2.115 326 R HA -0.079 4.256 4.340 -0.008 0.000 0.230 326 R C 2.549 178.782 176.300 -0.112 0.000 1.111 326 R CA 1.088 57.113 56.100 -0.125 0.000 0.976 326 R CB -0.268 29.861 30.300 -0.285 0.000 0.870 326 R HN 0.370 nan 8.270 nan 0.000 0.445 327 H N 0.675 119.703 119.070 -0.070 0.000 2.357 327 H HA -0.056 4.495 4.556 -0.008 0.000 0.301 327 H C 2.177 177.509 175.328 0.008 0.000 1.082 327 H CA 1.400 57.422 56.048 -0.043 0.000 1.342 327 H CB -0.082 29.631 29.762 -0.081 0.000 1.389 327 H HN 0.149 nan 8.280 nan 0.000 0.511 328 I N -0.128 120.525 120.570 0.137 0.000 2.127 328 I HA -0.320 3.846 4.170 -0.008 0.000 0.241 328 I C 2.679 178.854 176.117 0.097 0.000 1.075 328 I CA 1.140 62.490 61.300 0.083 0.000 1.334 328 I CB -0.285 37.755 38.000 0.066 0.000 1.040 328 I HN 0.215 nan 8.210 nan 0.000 0.405 329 C N 0.778 120.176 119.300 0.164 0.000 2.435 329 C HA -0.060 4.396 4.460 -0.008 0.000 0.279 329 C C 2.930 178.133 174.990 0.355 0.000 1.321 329 C CA 0.873 60.079 59.018 0.312 0.000 1.752 329 C CB -1.742 26.241 27.740 0.404 0.000 1.959 329 C HN 0.688 nan 8.230 nan 0.000 0.500 330 G N 0.083 109.029 108.800 0.243 0.000 2.408 330 G HA2 -0.164 3.791 3.960 -0.008 0.000 0.217 330 G HA3 -0.164 3.791 3.960 -0.008 0.000 0.217 330 G C 1.863 176.859 174.900 0.159 0.000 1.150 330 G CA 0.296 45.539 45.100 0.238 0.000 0.776 330 G HN 0.473 nan 8.290 nan 0.000 0.542 331 R N -0.211 120.349 120.500 0.099 0.000 2.092 331 R HA 0.102 4.438 4.340 -0.008 0.000 0.231 331 R C 2.618 178.866 176.300 -0.086 0.000 1.119 331 R CA 0.623 56.736 56.100 0.023 0.000 0.970 331 R CB -0.568 29.736 30.300 0.006 0.000 0.864 331 R HN 0.377 nan 8.270 nan 0.000 0.440 332 L N -0.908 120.188 121.223 -0.212 0.000 2.072 332 L HA -0.093 4.243 4.340 -0.008 0.000 0.205 332 L C 1.283 177.703 176.870 -0.751 0.000 1.079 332 L CA 1.300 55.767 54.840 -0.622 0.000 0.752 332 L CB -0.080 41.336 42.059 -1.072 0.000 0.906 332 L HN 0.086 nan 8.230 nan 0.000 0.436 333 F N -1.157 118.806 119.950 0.022 0.000 2.746 333 F HA 0.475 4.997 4.527 -0.008 0.000 0.320 333 F C 0.891 176.693 175.800 0.004 0.000 1.097 333 F CA -0.019 57.932 58.000 -0.082 0.000 1.195 333 F CB 0.508 39.291 39.000 -0.363 0.000 1.056 333 F HN -0.017 nan 8.300 nan 0.000 0.562 334 G N 0.851 109.781 108.800 0.217 0.000 2.576 334 G HA2 -0.107 3.848 3.960 -0.008 0.000 0.686 334 G HA3 -0.107 3.848 3.960 -0.008 0.000 0.686 334 G C 0.053 175.099 174.900 0.243 0.000 1.242 334 G CA -0.332 44.880 45.100 0.188 0.000 0.819 334 G HN 0.044 nan 8.290 nan 0.000 0.655 335 E N 0.266 120.579 120.200 0.189 0.000 2.150 335 E HA -0.030 4.315 4.350 -0.008 0.000 0.193 335 E C 2.281 179.016 176.600 0.226 0.000 0.985 335 E CA 2.098 58.625 56.400 0.212 0.000 0.814 335 E CB -0.092 29.704 29.700 0.160 0.000 0.752 335 E HN 0.587 nan 8.360 nan 0.000 0.466 336 K N -0.706 119.797 120.400 0.171 0.000 2.097 336 K HA -0.139 4.176 4.320 -0.008 0.000 0.206 336 K C 1.967 178.751 176.600 0.307 0.000 1.049 336 K CA 1.264 57.659 56.287 0.180 0.000 0.933 336 K CB -0.311 32.263 32.500 0.124 0.000 0.717 336 K HN 0.180 nan 8.250 nan 0.000 0.442 337 F N 2.101 122.133 119.950 0.137 0.000 2.206 337 F HA -0.088 4.435 4.527 -0.007 0.000 0.298 337 F C 2.443 178.370 175.800 0.212 0.000 1.090 337 F CA 1.135 59.215 58.000 0.135 0.000 1.323 337 F CB -0.105 38.932 39.000 0.061 0.000 1.028 337 F HN -0.154 nan 8.300 nan 0.000 0.492 338 R N -0.626 119.985 120.500 0.185 0.000 2.083 338 R HA -0.207 4.128 4.340 -0.008 0.000 0.237 338 R C 2.418 178.728 176.300 0.018 0.000 1.137 338 R CA 2.083 58.198 56.100 0.025 0.000 0.951 338 R CB -0.737 29.615 30.300 0.086 0.000 0.851 338 R HN 0.430 nan 8.270 nan 0.000 0.434 339 H N -1.105 118.017 119.070 0.086 0.000 2.353 339 H HA -0.175 4.377 4.556 -0.007 0.000 0.300 339 H C 1.986 177.403 175.328 0.149 0.000 1.090 339 H CA 1.737 57.892 56.048 0.178 0.000 1.327 339 H CB -0.219 29.704 29.762 0.269 0.000 1.383 339 H HN 0.269 nan 8.280 nan 0.000 0.508 340 F N 2.241 122.242 119.950 0.084 0.000 2.095 340 F HA -0.223 4.300 4.527 -0.007 0.000 0.298 340 F C 1.875 177.577 175.800 -0.165 0.000 1.104 340 F CA 1.797 59.784 58.000 -0.022 0.000 1.232 340 F CB -0.376 38.615 39.000 -0.015 0.000 0.987 340 F HN 0.044 nan 8.300 nan 0.000 0.475 341 N N 0.260 118.790 118.700 -0.284 0.000 2.142 341 N HA -0.108 4.628 4.740 -0.008 0.000 0.186 341 N C 2.043 177.294 175.510 -0.432 0.000 1.023 341 N CA 1.058 53.839 53.050 -0.449 0.000 0.852 341 N CB -0.414 37.782 38.487 -0.485 0.000 0.998 341 N HN 0.398 nan 8.380 nan 0.000 0.424 342 A N 1.011 123.610 122.820 -0.368 0.000 1.883 342 A HA -0.142 4.174 4.320 -0.008 0.000 0.217 342 A C 2.108 179.613 177.584 -0.132 0.000 1.186 342 A CA 1.197 53.050 52.037 -0.308 0.000 0.624 342 A CB -0.722 18.122 19.000 -0.260 0.000 0.822 342 A HN 0.274 nan 8.150 nan 0.000 0.444 343 L N -0.036 121.036 121.223 -0.253 0.000 2.109 343 L HA 0.086 4.421 4.340 -0.008 0.000 0.207 343 L C 2.373 179.029 176.870 -0.356 0.000 1.086 343 L CA 2.104 56.603 54.840 -0.569 0.000 0.760 343 L CB -1.117 40.643 42.059 -0.499 0.000 0.910 343 L HN 0.293 nan 8.230 nan 0.000 0.437 344 G N -0.758 107.797 108.800 -0.408 0.000 2.440 344 G HA2 -0.262 3.693 3.960 -0.008 0.000 0.218 344 G HA3 -0.262 3.693 3.960 -0.008 0.000 0.218 344 G C 1.515 176.292 174.900 -0.205 0.000 1.154 344 G CA 0.646 45.537 45.100 -0.349 0.000 0.767 344 G HN 0.583 nan 8.290 nan 0.000 0.552 345 G N -0.214 108.464 108.800 -0.203 0.000 2.418 345 G HA2 -0.238 3.717 3.960 -0.008 0.000 0.217 345 G HA3 -0.238 3.717 3.960 -0.008 0.000 0.217 345 G C 1.590 176.493 174.900 0.006 0.000 1.158 345 G CA 0.845 45.869 45.100 -0.127 0.000 0.771 345 G HN 0.425 nan 8.290 nan 0.000 0.545 346 W N 2.039 123.269 121.300 -0.115 0.000 2.338 346 W HA -0.114 4.543 4.660 -0.006 0.000 0.304 346 W C 2.261 178.724 176.519 -0.093 0.000 1.212 346 W CA 1.708 59.015 57.345 -0.063 0.000 1.264 346 W CB -0.555 28.818 29.460 -0.145 0.000 1.142 346 W HN 0.227 nan 8.180 nan 0.000 0.512 347 G N 0.516 109.354 108.800 0.064 0.000 2.440 347 G HA2 -0.298 3.658 3.960 -0.008 0.000 0.218 347 G HA3 -0.298 3.658 3.960 -0.008 0.000 0.218 347 G C 1.375 176.219 174.900 -0.093 0.000 1.154 347 G CA 1.015 46.104 45.100 -0.019 0.000 0.767 347 G HN 0.217 nan 8.290 nan 0.000 0.552 348 E N 0.007 120.147 120.200 -0.101 0.000 2.106 348 E HA -0.068 4.277 4.350 -0.008 0.000 0.192 348 E C 2.485 179.006 176.600 -0.133 0.000 0.984 348 E CA 0.478 56.815 56.400 -0.104 0.000 0.806 348 E CB -0.388 29.253 29.700 -0.098 0.000 0.750 348 E HN 0.396 nan 8.360 nan 0.000 0.458 349 L N 1.607 122.722 121.223 -0.180 0.000 2.046 349 L HA -0.206 4.129 4.340 -0.008 0.000 0.208 349 L C 2.206 178.901 176.870 -0.291 0.000 1.077 349 L CA 1.763 56.455 54.840 -0.247 0.000 0.747 349 L CB -0.490 41.343 42.059 -0.377 0.000 0.896 349 L HN 0.055 nan 8.230 nan 0.000 0.432 350 Q N -0.607 118.985 119.800 -0.347 0.000 2.077 350 Q HA -0.240 4.095 4.340 -0.008 0.000 0.206 350 Q C 1.983 177.896 176.000 -0.145 0.000 0.989 350 Q CA 1.890 57.551 55.803 -0.238 0.000 0.853 350 Q CB -0.304 28.346 28.738 -0.147 0.000 0.907 350 Q HN 0.583 nan 8.270 nan 0.000 0.418 351 N N 0.047 118.670 118.700 -0.128 0.000 2.084 351 N HA -0.109 4.626 4.740 -0.008 0.000 0.190 351 N C 1.879 177.315 175.510 -0.122 0.000 1.030 351 N CA 1.439 54.423 53.050 -0.109 0.000 0.849 351 N CB -0.496 37.932 38.487 -0.098 0.000 1.012 351 N HN 0.054 nan 8.380 nan 0.000 0.423 352 S N 0.320 115.948 115.700 -0.121 0.000 2.370 352 S HA -0.060 4.405 4.470 -0.008 0.000 0.226 352 S C 2.223 176.804 174.600 -0.032 0.000 1.033 352 S CA 0.801 58.929 58.200 -0.119 0.000 1.011 352 S CB -0.295 62.887 63.200 -0.031 0.000 0.852 352 S HN 0.094 nan 8.310 nan 0.000 0.457 353 V N 1.769 121.672 119.914 -0.018 0.000 2.358 353 V HA -0.171 3.945 4.120 -0.008 0.000 0.246 353 V C 2.365 178.465 176.094 0.010 0.000 1.047 353 V CA 1.874 64.188 62.300 0.024 0.000 1.035 353 V CB -0.523 31.265 31.823 -0.058 0.000 0.658 353 V HN 0.423 nan 8.190 nan 0.000 0.452 354 K N -0.163 120.212 120.400 -0.043 0.000 2.057 354 K HA -0.192 4.123 4.320 -0.008 0.000 0.207 354 K C 2.187 178.757 176.600 -0.051 0.000 1.049 354 K CA 2.078 58.340 56.287 -0.043 0.000 0.931 354 K CB -0.386 32.080 32.500 -0.058 0.000 0.714 354 K HN 0.463 nan 8.250 nan 0.000 0.440 355 T N 0.344 114.833 114.554 -0.107 0.000 2.708 355 T HA -0.113 4.232 4.350 -0.008 0.000 0.266 355 T C 1.451 176.058 174.700 -0.155 0.000 1.037 355 T CA 1.542 63.535 62.100 -0.178 0.000 1.146 355 T CB -0.300 68.380 68.868 -0.313 0.000 0.865 355 T HN 0.128 nan 8.240 nan 0.000 0.435 356 F N 1.198 121.084 119.950 -0.106 0.000 2.206 356 F HA 0.322 4.846 4.527 -0.006 0.000 0.298 356 F C 1.772 177.538 175.800 -0.057 0.000 1.090 356 F CA 0.704 58.596 58.000 -0.180 0.000 1.323 356 F CB -0.598 38.240 39.000 -0.269 0.000 1.028 356 F HN 0.377 nan 8.300 nan 0.000 0.492 357 G N 0.215 109.116 108.800 0.168 0.000 2.906 357 G HA2 -0.122 3.833 3.960 -0.008 0.000 0.686 357 G HA3 -0.122 3.833 3.960 -0.008 0.000 0.686 357 G C 0.493 175.454 174.900 0.101 0.000 1.170 357 G CA -0.191 44.975 45.100 0.110 0.000 0.775 357 G HN 0.382 nan 8.290 nan 0.000 0.630 358 E N -0.239 119.987 120.200 0.043 0.000 2.401 358 E HA -0.112 4.233 4.350 -0.008 0.000 0.199 358 E C 1.680 178.285 176.600 0.008 0.000 1.023 358 E CA 1.664 58.073 56.400 0.014 0.000 0.859 358 E CB -0.096 29.598 29.700 -0.010 0.000 0.780 358 E HN 0.947 nan 8.360 nan 0.000 0.523 359 T N -2.750 111.814 114.554 0.017 0.000 3.054 359 T HA 0.052 4.398 4.350 -0.008 0.000 0.255 359 T C 0.210 174.898 174.700 -0.020 0.000 1.035 359 T CA -0.464 61.630 62.100 -0.009 0.000 0.941 359 T CB -0.431 68.420 68.868 -0.027 0.000 1.026 359 T HN 0.278 nan 8.240 nan 0.000 0.533 360 H N 2.806 121.826 119.070 -0.084 0.000 2.848 360 H HA 0.205 4.762 4.556 0.000 0.000 0.341 360 H C -1.494 173.712 175.328 -0.202 0.000 1.060 360 H CA -1.356 54.587 56.048 -0.175 0.000 1.444 360 H CB 1.192 30.839 29.762 -0.192 0.000 1.446 360 H HN -0.068 nan 8.280 nan 0.000 0.583 361 P HA -0.194 nan 4.420 nan 0.000 0.219 361 P C 0.583 177.986 177.300 0.171 0.000 1.146 361 P CA 1.099 64.147 63.100 -0.087 0.000 0.808 361 P CB 0.127 31.714 31.700 -0.188 0.000 0.779 362 F N -0.239 119.750 119.950 0.065 0.000 2.802 362 F HA 0.040 4.566 4.527 -0.003 0.000 0.300 362 F C 1.899 177.509 175.800 -0.317 0.000 1.168 362 F CA 0.776 58.605 58.000 -0.286 0.000 1.433 362 F CB -1.886 36.614 39.000 -0.833 0.000 1.115 362 F HN 0.052 nan 8.300 nan 0.000 0.582 363 T N -3.193 111.349 114.554 -0.020 0.000 3.086 363 T HA 0.105 4.450 4.350 -0.008 0.000 0.250 363 T C 0.718 175.420 174.700 0.003 0.000 1.074 363 T CA -0.227 61.874 62.100 0.001 0.000 0.988 363 T CB -0.147 68.734 68.868 0.021 0.000 0.988 363 T HN -0.010 nan 8.240 nan 0.000 0.530 364 K N 0.546 120.962 120.400 0.027 0.000 2.258 364 K HA 0.321 4.636 4.320 -0.008 0.000 0.264 364 K C 0.797 177.397 176.600 0.000 0.000 1.007 364 K CA -0.555 55.742 56.287 0.018 0.000 0.941 364 K CB 0.996 33.538 32.500 0.070 0.000 0.966 364 K HN -0.054 nan 8.250 nan 0.000 0.480 365 L N 2.517 123.694 121.223 -0.077 0.000 2.023 365 L HA -0.031 4.304 4.340 -0.008 0.000 0.205 365 L C 0.238 177.061 176.870 -0.079 0.000 1.073 365 L CA 1.468 56.206 54.840 -0.171 0.000 0.745 365 L CB 0.378 42.172 42.059 -0.441 0.000 0.900 365 L HN 0.326 nan 8.230 nan 0.000 0.435 366 V N 1.836 121.720 119.914 -0.050 0.000 2.406 366 V HA 0.327 4.442 4.120 -0.008 0.000 0.272 366 V C 0.056 176.229 176.094 0.131 0.000 1.043 366 V CA -0.484 61.886 62.300 0.117 0.000 0.915 366 V CB 0.836 32.791 31.823 0.221 0.000 0.988 366 V HN 0.131 nan 8.190 nan 0.000 0.466 367 V N 1.301 121.278 119.914 0.105 0.000 2.975 367 V HA 0.717 4.832 4.120 -0.008 0.000 0.318 367 V C -0.495 175.647 176.094 0.079 0.000 1.077 367 V CA -0.785 61.577 62.300 0.104 0.000 1.000 367 V CB 2.080 33.953 31.823 0.085 0.000 1.066 367 V HN 0.751 nan 8.190 nan 0.000 0.452 368 D N 1.685 122.144 120.400 0.098 0.000 2.441 368 D HA 0.380 5.015 4.640 -0.008 0.000 0.231 368 D C 0.265 176.621 176.300 0.093 0.000 1.073 368 D CA -0.293 53.756 54.000 0.082 0.000 0.850 368 D CB 1.244 42.090 40.800 0.076 0.000 1.062 368 D HN 0.612 nan 8.370 nan 0.000 0.524 369 L N 2.740 124.009 121.223 0.076 0.000 2.645 369 L HA 0.131 4.466 4.340 -0.008 0.000 0.234 369 L C 0.681 177.612 176.870 0.102 0.000 1.165 369 L CA 0.016 54.898 54.840 0.070 0.000 0.944 369 L CB -0.181 41.907 42.059 0.048 0.000 1.149 369 L HN 0.302 nan 8.230 nan 0.000 0.446 370 T N 1.078 115.692 114.554 0.100 0.000 2.831 370 T HA -0.069 4.276 4.350 -0.008 0.000 0.291 370 T C 0.518 175.293 174.700 0.125 0.000 0.981 370 T CA 0.210 62.371 62.100 0.102 0.000 1.174 370 T CB 0.084 68.997 68.868 0.076 0.000 0.929 370 T HN 0.337 nan 8.240 nan 0.000 0.532 371 D N 0.652 121.147 120.400 0.159 0.000 2.983 371 D HA -0.153 4.483 4.640 -0.008 0.000 0.225 371 D C -0.205 176.241 176.300 0.243 0.000 1.174 371 D CA 0.784 54.910 54.000 0.211 0.000 0.831 371 D CB -0.678 40.203 40.800 0.135 0.000 1.104 371 D HN 0.377 nan 8.370 nan 0.000 0.421 372 I N 0.897 121.577 120.570 0.185 0.000 2.433 372 I HA 0.167 4.332 4.170 -0.008 0.000 0.292 372 I C 0.536 176.490 176.117 -0.272 0.000 1.001 372 I CA -0.830 60.488 61.300 0.030 0.000 1.119 372 I CB 1.791 39.837 38.000 0.076 0.000 1.289 372 I HN -0.224 nan 8.210 nan 0.000 0.438 373 D N 8.738 128.717 120.400 -0.702 0.000 2.371 373 D HA 0.150 4.786 4.640 -0.008 0.000 0.256 373 D C -1.712 174.286 176.300 -0.504 0.000 1.193 373 D CA -1.746 51.611 54.000 -1.071 0.000 0.881 373 D CB 1.720 41.895 40.800 -1.042 0.000 1.143 373 D HN 0.181 nan 8.370 nan 0.000 0.473 374 P HA -0.129 nan 4.420 nan 0.000 0.217 374 P C 0.646 177.752 177.300 -0.322 0.000 1.148 374 P CA 0.879 63.736 63.100 -0.404 0.000 0.828 374 P CB 0.320 31.695 31.700 -0.542 0.000 0.783 375 D N -1.189 119.051 120.400 -0.266 0.000 2.178 375 D HA -0.085 4.551 4.640 -0.008 0.000 0.202 375 D C 1.930 178.200 176.300 -0.049 0.000 0.974 375 D CA 0.913 54.837 54.000 -0.126 0.000 0.841 375 D CB -0.474 40.297 40.800 -0.048 0.000 0.953 375 D HN 0.045 nan 8.370 nan 0.000 0.478 376 V N 1.140 120.994 119.914 -0.101 0.000 2.453 376 V HA -0.114 4.001 4.120 -0.008 0.000 0.247 376 V C 2.441 178.530 176.094 -0.008 0.000 1.048 376 V CA 1.569 63.864 62.300 -0.009 0.000 1.049 376 V CB -0.526 31.299 31.823 0.003 0.000 0.672 376 V HN 0.160 nan 8.190 nan 0.000 0.457 377 A N -1.268 121.368 122.820 -0.307 0.000 2.016 377 A HA -0.074 4.241 4.320 -0.008 0.000 0.217 377 A C 1.206 178.629 177.584 -0.269 0.000 1.162 377 A CA 0.183 51.737 52.037 -0.806 0.000 0.662 377 A CB -0.530 17.781 19.000 -1.149 0.000 0.812 377 A HN 0.535 nan 8.150 nan 0.000 0.450 378 Y N 2.281 122.472 120.300 -0.182 0.000 2.881 378 Y HA 0.229 4.774 4.550 -0.009 0.000 0.335 378 Y C 0.709 176.693 175.900 0.139 0.000 1.263 378 Y CA 0.474 58.562 58.100 -0.021 0.000 1.572 378 Y CB 0.212 38.658 38.460 -0.023 0.000 1.237 378 Y HN 0.406 nan 8.280 nan 0.000 0.568 379 S N 1.423 116.871 115.700 -0.420 0.000 2.727 379 S HA 0.311 4.776 4.470 -0.008 0.000 0.278 379 S C 0.229 174.687 174.600 -0.236 0.000 1.186 379 S CA -0.368 57.682 58.200 -0.250 0.000 0.836 379 S CB 1.034 64.370 63.200 0.227 0.000 1.186 379 S HN 0.431 nan 8.310 nan 0.000 0.499 380 S N 0.201 115.835 115.700 -0.110 0.000 2.515 380 S HA -0.001 4.464 4.470 -0.008 0.000 0.231 380 S C 1.776 176.474 174.600 0.164 0.000 0.987 380 S CA 0.856 59.045 58.200 -0.019 0.000 0.936 380 S CB -0.589 62.556 63.200 -0.091 0.000 0.766 380 S HN 0.524 nan 8.310 nan 0.000 0.528 381 V N 3.194 123.201 119.914 0.155 0.000 2.255 381 V HA -0.146 3.969 4.120 -0.008 0.000 0.247 381 V C -0.467 175.727 176.094 0.167 0.000 1.051 381 V CA 1.838 64.222 62.300 0.140 0.000 1.018 381 V CB -1.664 30.237 31.823 0.129 0.000 0.641 381 V HN 0.363 nan 8.190 nan 0.000 0.445 382 P HA -0.156 nan 4.420 nan 0.000 0.218 382 P C 1.264 178.624 177.300 0.100 0.000 1.149 382 P CA 1.665 64.859 63.100 0.156 0.000 0.817 382 P CB -0.111 31.663 31.700 0.122 0.000 0.785 383 Y N 0.755 121.113 120.300 0.096 0.000 2.109 383 Y HA -0.116 4.429 4.550 -0.009 0.000 0.285 383 Y C 2.647 178.649 175.900 0.171 0.000 1.131 383 Y CA 1.410 59.579 58.100 0.116 0.000 1.121 383 Y CB -0.824 37.670 38.460 0.056 0.000 0.987 383 Y HN -0.064 nan 8.280 nan 0.000 0.495 384 E N -0.288 120.095 120.200 0.304 0.000 2.307 384 E HA -0.051 4.294 4.350 -0.008 0.000 0.195 384 E C 1.901 178.656 176.600 0.258 0.000 0.975 384 E CA 0.339 56.891 56.400 0.254 0.000 0.878 384 E CB -0.050 29.716 29.700 0.109 0.000 0.845 384 E HN 0.386 nan 8.360 nan 0.000 0.488 385 K N 0.819 121.318 120.400 0.164 0.000 2.155 385 K HA -0.044 4.271 4.320 -0.008 0.000 0.203 385 K C 2.045 178.758 176.600 0.188 0.000 1.052 385 K CA 1.128 57.504 56.287 0.149 0.000 0.948 385 K CB -0.145 32.375 32.500 0.033 0.000 0.728 385 K HN 0.095 nan 8.250 nan 0.000 0.448 386 G N 0.786 109.695 108.800 0.181 0.000 2.421 386 G HA2 -0.288 3.667 3.960 -0.008 0.000 0.216 386 G HA3 -0.288 3.667 3.960 -0.008 0.000 0.216 386 G C 1.313 176.355 174.900 0.237 0.000 1.171 386 G CA 0.674 45.909 45.100 0.225 0.000 0.775 386 G HN 0.401 nan 8.290 nan 0.000 0.543 387 F N 2.457 122.524 119.950 0.195 0.000 2.134 387 F HA 0.044 4.566 4.527 -0.009 0.000 0.299 387 F C 2.760 178.717 175.800 0.262 0.000 1.097 387 F CA 1.475 59.607 58.000 0.220 0.000 1.264 387 F CB -0.218 38.904 39.000 0.204 0.000 1.001 387 F HN 0.223 nan 8.300 nan 0.000 0.479 388 A N 0.364 123.407 122.820 0.373 0.000 1.933 388 A HA -0.156 4.159 4.320 -0.008 0.000 0.218 388 A C 2.089 179.778 177.584 0.175 0.000 1.175 388 A CA 1.638 53.948 52.037 0.454 0.000 0.628 388 A CB -1.217 18.248 19.000 0.774 0.000 0.814 388 A HN 0.516 nan 8.150 nan 0.000 0.444 389 L N -0.152 121.038 121.223 -0.056 0.000 2.017 389 L HA -0.110 4.225 4.340 -0.008 0.000 0.208 389 L C 2.246 178.851 176.870 -0.442 0.000 1.073 389 L CA 1.761 56.208 54.840 -0.656 0.000 0.745 389 L CB -0.571 41.131 42.059 -0.595 0.000 0.894 389 L HN 0.403 nan 8.230 nan 0.000 0.432 390 L N -1.947 119.084 121.223 -0.320 0.000 2.093 390 L HA -0.196 4.139 4.340 -0.008 0.000 0.208 390 L C 2.432 178.920 176.870 -0.637 0.000 1.085 390 L CA 1.083 55.641 54.840 -0.469 0.000 0.755 390 L CB -0.678 41.118 42.059 -0.439 0.000 0.904 390 L HN 0.269 nan 8.230 nan 0.000 0.435 391 F N -0.109 119.445 119.950 -0.661 0.000 2.146 391 F HA -0.250 4.272 4.527 -0.008 0.000 0.298 391 F C 2.569 178.124 175.800 -0.409 0.000 1.096 391 F CA 1.087 58.768 58.000 -0.531 0.000 1.275 391 F CB -0.609 38.004 39.000 -0.645 0.000 1.008 391 F HN 0.040 nan 8.300 nan 0.000 0.480 392 Y N 0.682 120.712 120.300 -0.451 0.000 2.128 392 Y HA -0.245 4.300 4.550 -0.007 0.000 0.284 392 Y C 2.097 177.652 175.900 -0.576 0.000 1.154 392 Y CA 2.016 59.820 58.100 -0.493 0.000 1.149 392 Y CB -0.896 37.322 38.460 -0.404 0.000 0.976 392 Y HN 0.104 nan 8.280 nan 0.000 0.505 393 L N 0.355 121.048 121.223 -0.884 0.000 2.046 393 L HA -0.224 4.112 4.340 -0.008 0.000 0.208 393 L C 2.646 178.928 176.870 -0.980 0.000 1.077 393 L CA 1.934 56.182 54.840 -0.987 0.000 0.747 393 L CB -0.772 40.822 42.059 -0.774 0.000 0.896 393 L HN 0.350 nan 8.230 nan 0.000 0.432 394 E N 0.258 119.779 120.200 -1.133 0.000 2.070 394 E HA -0.316 4.029 4.350 -0.008 0.000 0.197 394 E C 2.129 178.476 176.600 -0.422 0.000 1.004 394 E CA 1.812 57.792 56.400 -0.700 0.000 0.805 394 E CB -0.049 29.444 29.700 -0.344 0.000 0.744 394 E HN 0.562 nan 8.360 nan 0.000 0.451 395 Q N -0.191 119.296 119.800 -0.521 0.000 2.119 395 Q HA -0.136 4.199 4.340 -0.008 0.000 0.201 395 Q C 2.333 178.107 176.000 -0.377 0.000 0.972 395 Q CA 0.947 56.498 55.803 -0.421 0.000 0.847 395 Q CB -0.050 28.390 28.738 -0.497 0.000 0.903 395 Q HN 0.271 nan 8.270 nan 0.000 0.433 396 L N 0.201 121.112 121.223 -0.520 0.000 2.093 396 L HA -0.118 4.217 4.340 -0.008 0.000 0.208 396 L C 1.639 178.282 176.870 -0.378 0.000 1.085 396 L CA 1.632 56.181 54.840 -0.485 0.000 0.755 396 L CB -0.011 41.614 42.059 -0.724 0.000 0.904 396 L HN 0.168 nan 8.230 nan 0.000 0.435 397 L N -1.630 119.351 121.223 -0.404 0.000 2.607 397 L HA 0.349 4.685 4.340 -0.008 0.000 0.228 397 L C 1.231 178.013 176.870 -0.148 0.000 1.123 397 L CA 0.556 55.180 54.840 -0.361 0.000 0.890 397 L CB 0.037 41.703 42.059 -0.656 0.000 1.103 397 L HN 0.421 nan 8.230 nan 0.000 0.468 398 G N -1.088 107.646 108.800 -0.108 0.000 2.227 398 G HA2 0.118 4.073 3.960 -0.008 0.000 0.168 398 G HA3 0.118 4.073 3.960 -0.008 0.000 0.168 398 G C 0.434 175.352 174.900 0.030 0.000 1.006 398 G CA -0.362 44.726 45.100 -0.020 0.000 0.684 398 G HN 0.709 nan 8.290 nan 0.000 0.489 399 G N -0.711 108.108 108.800 0.032 0.000 2.408 399 G HA2 0.399 4.354 3.960 -0.008 0.000 0.682 399 G HA3 0.399 4.354 3.960 -0.008 0.000 0.682 399 G C -1.288 173.739 174.900 0.212 0.000 1.303 399 G CA 0.268 45.420 45.100 0.088 0.000 0.966 399 G HN 0.523 nan 8.290 nan 0.000 0.560 400 P HA -0.022 nan 4.420 nan 0.000 0.219 400 P C 1.297 178.780 177.300 0.305 0.000 1.150 400 P CA 1.665 65.003 63.100 0.396 0.000 0.814 400 P CB 0.116 32.092 31.700 0.461 0.000 0.787 401 E N -0.112 120.215 120.200 0.211 0.000 2.077 401 E HA -0.123 4.222 4.350 -0.008 0.000 0.193 401 E C 2.247 178.967 176.600 0.199 0.000 0.989 401 E CA 0.919 57.414 56.400 0.158 0.000 0.800 401 E CB -0.489 29.281 29.700 0.117 0.000 0.746 401 E HN 0.267 nan 8.360 nan 0.000 0.452 402 I N 0.215 120.932 120.570 0.244 0.000 2.226 402 I HA -0.252 3.913 4.170 -0.008 0.000 0.245 402 I C 2.232 178.614 176.117 0.442 0.000 1.100 402 I CA 0.954 62.444 61.300 0.317 0.000 1.374 402 I CB -0.131 38.053 38.000 0.306 0.000 1.057 402 I HN 0.049 nan 8.210 nan 0.000 0.413 403 F N 0.889 121.027 119.950 0.313 0.000 2.259 403 F HA -0.073 4.449 4.527 -0.008 0.000 0.298 403 F C 2.139 178.159 175.800 0.367 0.000 1.088 403 F CA 1.215 59.443 58.000 0.380 0.000 1.358 403 F CB -0.088 39.075 39.000 0.272 0.000 1.040 403 F HN -0.104 nan 8.300 nan 0.000 0.505 404 L N -0.729 120.698 121.223 0.340 0.000 2.141 404 L HA -0.129 4.206 4.340 -0.008 0.000 0.209 404 L C 2.691 179.580 176.870 0.032 0.000 1.094 404 L CA 1.154 56.088 54.840 0.157 0.000 0.763 404 L CB -1.301 40.778 42.059 0.033 0.000 0.908 404 L HN 0.267 nan 8.230 nan 0.000 0.437 405 G N -0.136 108.706 108.800 0.069 0.000 2.418 405 G HA2 -0.346 3.610 3.960 -0.008 0.000 0.217 405 G HA3 -0.346 3.610 3.960 -0.008 0.000 0.217 405 G C 1.454 176.220 174.900 -0.223 0.000 1.158 405 G CA 0.674 45.796 45.100 0.037 0.000 0.771 405 G HN 0.349 nan 8.290 nan 0.000 0.545 406 F N 1.067 120.652 119.950 -0.610 0.000 2.102 406 F HA -0.004 4.518 4.527 -0.008 0.000 0.298 406 F C 2.218 177.685 175.800 -0.555 0.000 1.105 406 F CA 1.290 58.561 58.000 -1.216 0.000 1.239 406 F CB -0.441 37.930 39.000 -1.048 0.000 0.991 406 F HN 0.105 nan 8.300 nan 0.000 0.474 407 L N 1.156 122.037 121.223 -0.569 0.000 2.042 407 L HA -0.186 4.149 4.340 -0.008 0.000 0.210 407 L C 2.485 179.225 176.870 -0.216 0.000 1.076 407 L CA 2.126 56.754 54.840 -0.354 0.000 0.749 407 L CB -1.066 41.006 42.059 0.022 0.000 0.893 407 L HN 0.272 nan 8.230 nan 0.000 0.432 408 K N -1.030 119.256 120.400 -0.190 0.000 2.103 408 K HA -0.095 4.221 4.320 -0.008 0.000 0.204 408 K C 1.955 178.462 176.600 -0.155 0.000 1.052 408 K CA 1.061 57.265 56.287 -0.138 0.000 0.945 408 K CB -0.126 32.314 32.500 -0.100 0.000 0.722 408 K HN 0.421 nan 8.250 nan 0.000 0.443 409 A N 0.436 123.137 122.820 -0.198 0.000 1.898 409 A HA -0.183 4.132 4.320 -0.008 0.000 0.216 409 A C 2.019 179.478 177.584 -0.208 0.000 1.181 409 A CA 1.277 53.255 52.037 -0.099 0.000 0.620 409 A CB -0.835 18.195 19.000 0.049 0.000 0.819 409 A HN 0.583 nan 8.150 nan 0.000 0.442 410 Y N 0.749 120.790 120.300 -0.432 0.000 2.181 410 Y HA -0.187 4.358 4.550 -0.008 0.000 0.288 410 Y C 2.217 177.901 175.900 -0.359 0.000 1.146 410 Y CA 1.961 59.744 58.100 -0.529 0.000 1.164 410 Y CB -0.483 37.593 38.460 -0.639 0.000 0.982 410 Y HN 0.050 nan 8.280 nan 0.000 0.515 411 V N 0.930 120.620 119.914 -0.373 0.000 2.295 411 V HA -0.300 3.816 4.120 -0.008 0.000 0.246 411 V C 2.216 178.121 176.094 -0.315 0.000 1.049 411 V CA 2.327 64.429 62.300 -0.330 0.000 1.024 411 V CB -0.681 31.103 31.823 -0.065 0.000 0.648 411 V HN 0.439 nan 8.190 nan 0.000 0.447 412 E N 0.122 120.162 120.200 -0.266 0.000 2.038 412 E HA -0.315 4.030 4.350 -0.008 0.000 0.195 412 E C 2.212 178.596 176.600 -0.361 0.000 1.000 412 E CA 1.718 57.975 56.400 -0.239 0.000 0.803 412 E CB -0.229 29.371 29.700 -0.168 0.000 0.750 412 E HN 0.449 nan 8.360 nan 0.000 0.448 413 K N 0.541 120.590 120.400 -0.584 0.000 2.032 413 K HA -0.148 4.167 4.320 -0.008 0.000 0.209 413 K C 1.056 177.131 176.600 -0.874 0.000 1.048 413 K CA 1.443 57.196 56.287 -0.891 0.000 0.927 413 K CB -0.153 31.388 32.500 -1.598 0.000 0.712 413 K HN 0.050 nan 8.250 nan 0.000 0.441 414 F N 0.750 120.403 119.950 -0.496 0.000 2.639 414 F HA 0.379 4.902 4.527 -0.007 0.000 0.302 414 F C 0.176 175.762 175.800 -0.357 0.000 1.097 414 F CA -0.512 57.240 58.000 -0.414 0.000 1.294 414 F CB -0.033 38.655 39.000 -0.520 0.000 1.027 414 F HN -0.247 nan 8.300 nan 0.000 0.550 415 S N 0.080 115.626 115.700 -0.258 0.000 2.552 415 S HA 0.002 4.467 4.470 -0.008 0.000 0.289 415 S C 0.083 174.487 174.600 -0.327 0.000 1.304 415 S CA 0.244 58.182 58.200 -0.437 0.000 1.063 415 S CB -0.316 62.532 63.200 -0.587 0.000 0.848 415 S HN 0.532 nan 8.310 nan 0.000 0.499 416 Y N -0.784 119.470 120.300 -0.078 0.000 4.798 416 Y HA -0.272 4.273 4.550 -0.008 0.000 0.237 416 Y C 0.472 176.345 175.900 -0.045 0.000 1.017 416 Y CA 0.689 58.747 58.100 -0.070 0.000 2.010 416 Y CB -1.873 36.528 38.460 -0.098 0.000 1.582 416 Y HN 0.479 nan 8.280 nan 0.000 0.621 417 K N 0.153 120.571 120.400 0.030 0.000 2.295 417 K HA 0.787 5.102 4.320 -0.008 0.000 0.239 417 K C -0.278 176.303 176.600 -0.031 0.000 0.991 417 K CA -0.889 55.413 56.287 0.026 0.000 0.845 417 K CB 2.062 34.604 32.500 0.070 0.000 1.197 417 K HN -0.106 nan 8.250 nan 0.000 0.441 418 S N 1.422 117.092 115.700 -0.050 0.000 2.473 418 S HA 0.583 5.048 4.470 -0.008 0.000 0.307 418 S C -0.349 174.161 174.600 -0.151 0.000 1.094 418 S CA -0.863 57.278 58.200 -0.098 0.000 1.070 418 S CB 0.547 63.697 63.200 -0.084 0.000 1.019 418 S HN 0.578 nan 8.310 nan 0.000 0.480 419 I N -0.272 120.166 120.570 -0.221 0.000 3.145 419 I HA 0.820 4.986 4.170 -0.008 0.000 0.313 419 I C -0.149 175.778 176.117 -0.315 0.000 1.122 419 I CA -0.931 60.187 61.300 -0.303 0.000 0.987 419 I CB 2.209 39.880 38.000 -0.549 0.000 1.236 419 I HN 0.581 nan 8.210 nan 0.000 0.453 420 T N -1.412 112.934 114.554 -0.347 0.000 2.937 420 T HA 0.350 4.695 4.350 -0.008 0.000 0.283 420 T C 0.836 175.396 174.700 -0.233 0.000 1.012 420 T CA -0.158 61.600 62.100 -0.570 0.000 0.997 420 T CB 1.443 69.996 68.868 -0.524 0.000 1.136 420 T HN 0.687 nan 8.240 nan 0.000 0.551 421 T N 0.928 115.432 114.554 -0.084 0.000 2.759 421 T HA -0.116 4.229 4.350 -0.008 0.000 0.269 421 T C 1.449 176.387 174.700 0.396 0.000 1.042 421 T CA 1.596 63.932 62.100 0.393 0.000 1.140 421 T CB -0.556 68.742 68.868 0.717 0.000 0.864 421 T HN 0.643 nan 8.240 nan 0.000 0.455 422 D N 1.172 121.712 120.400 0.235 0.000 2.117 422 D HA -0.098 4.537 4.640 -0.008 0.000 0.197 422 D C 1.947 178.339 176.300 0.153 0.000 0.987 422 D CA 0.939 55.048 54.000 0.181 0.000 0.829 422 D CB -0.316 40.555 40.800 0.118 0.000 0.961 422 D HN 0.352 nan 8.370 nan 0.000 0.460 423 D N -0.011 120.443 120.400 0.089 0.000 2.104 423 D HA -0.171 4.464 4.640 -0.008 0.000 0.194 423 D C 1.881 178.305 176.300 0.206 0.000 0.994 423 D CA 0.686 54.723 54.000 0.062 0.000 0.830 423 D CB -0.507 40.158 40.800 -0.225 0.000 0.959 423 D HN 0.362 nan 8.370 nan 0.000 0.452 424 W N 2.276 123.605 121.300 0.048 0.000 2.335 424 W HA -0.180 4.475 4.660 -0.008 0.000 0.311 424 W C 2.390 179.117 176.519 0.346 0.000 1.213 424 W CA 1.807 59.301 57.345 0.248 0.000 1.274 424 W CB -0.144 29.412 29.460 0.159 0.000 1.148 424 W HN -0.148 nan 8.180 nan 0.000 0.498 425 K N 0.038 120.591 120.400 0.255 0.000 2.097 425 K HA -0.198 4.118 4.320 -0.008 0.000 0.205 425 K C 1.632 178.194 176.600 -0.063 0.000 1.050 425 K CA 1.963 58.174 56.287 -0.127 0.000 0.938 425 K CB -0.434 32.045 32.500 -0.036 0.000 0.718 425 K HN 0.017 nan 8.250 nan 0.000 0.442 426 D N 0.179 120.616 120.400 0.062 0.000 2.117 426 D HA -0.171 4.464 4.640 -0.008 0.000 0.197 426 D C 1.579 178.004 176.300 0.208 0.000 0.987 426 D CA 0.950 55.011 54.000 0.101 0.000 0.829 426 D CB -0.262 40.622 40.800 0.140 0.000 0.961 426 D HN 0.193 nan 8.370 nan 0.000 0.460 427 F N 0.983 121.044 119.950 0.186 0.000 2.146 427 F HA -0.088 4.434 4.527 -0.008 0.000 0.298 427 F C 2.081 178.014 175.800 0.222 0.000 1.096 427 F CA 0.553 58.704 58.000 0.250 0.000 1.275 427 F CB -0.388 38.886 39.000 0.455 0.000 1.008 427 F HN -0.103 nan 8.300 nan 0.000 0.480 428 L N -0.376 120.815 121.223 -0.053 0.000 2.013 428 L HA -0.279 4.057 4.340 -0.008 0.000 0.212 428 L C 2.086 178.867 176.870 -0.149 0.000 1.073 428 L CA 2.005 56.650 54.840 -0.324 0.000 0.753 428 L CB -1.220 40.407 42.059 -0.720 0.000 0.890 428 L HN 0.196 nan 8.230 nan 0.000 0.432 429 Y N -1.064 119.129 120.300 -0.179 0.000 2.242 429 Y HA -0.215 4.330 4.550 -0.008 0.000 0.291 429 Y C 3.025 178.870 175.900 -0.092 0.000 1.137 429 Y CA 1.738 59.783 58.100 -0.093 0.000 1.181 429 Y CB -0.663 37.740 38.460 -0.095 0.000 0.989 429 Y HN 0.370 nan 8.280 nan 0.000 0.527 430 S N -1.011 114.689 115.700 -0.001 0.000 2.355 430 S HA -0.262 4.203 4.470 -0.008 0.000 0.222 430 S C 2.042 176.502 174.600 -0.235 0.000 1.031 430 S CA 1.172 59.320 58.200 -0.087 0.000 0.993 430 S CB -0.769 62.411 63.200 -0.033 0.000 0.859 430 S HN 0.528 nan 8.310 nan 0.000 0.453 431 Y N 0.787 120.728 120.300 -0.598 0.000 2.128 431 Y HA 0.010 4.555 4.550 -0.008 0.000 0.284 431 Y C 0.776 176.315 175.900 -0.602 0.000 1.154 431 Y CA 1.682 59.374 58.100 -0.681 0.000 1.149 431 Y CB -0.226 37.715 38.460 -0.865 0.000 0.976 431 Y HN 0.332 nan 8.280 nan 0.000 0.505 432 F N 2.069 121.915 119.950 -0.173 0.000 2.974 432 F HA 0.193 4.715 4.527 -0.008 0.000 0.292 432 F C 1.667 177.343 175.800 -0.207 0.000 1.209 432 F CA -0.591 57.288 58.000 -0.202 0.000 1.366 432 F CB -0.264 38.609 39.000 -0.211 0.000 1.033 432 F HN 0.032 nan 8.300 nan 0.000 0.516 433 K N -0.422 119.923 120.400 -0.092 0.000 2.211 433 K HA -0.186 4.129 4.320 -0.008 0.000 0.204 433 K C 0.405 176.986 176.600 -0.031 0.000 1.047 433 K CA 1.779 58.037 56.287 -0.049 0.000 0.935 433 K CB -0.158 32.305 32.500 -0.062 0.000 0.728 433 K HN 0.188 nan 8.250 nan 0.000 0.452 434 D N 1.080 121.456 120.400 -0.040 0.000 2.349 434 D HA 0.033 4.669 4.640 -0.008 0.000 0.224 434 D C 0.465 176.758 176.300 -0.012 0.000 1.029 434 D CA 0.596 54.581 54.000 -0.025 0.000 0.879 434 D CB 0.300 41.078 40.800 -0.037 0.000 0.906 434 D HN 0.352 nan 8.370 nan 0.000 0.528 435 K N -0.058 120.339 120.400 -0.005 0.000 2.564 435 K HA 0.166 4.481 4.320 -0.008 0.000 0.205 435 K C 1.166 177.704 176.600 -0.104 0.000 1.053 435 K CA -0.042 56.216 56.287 -0.048 0.000 1.072 435 K CB 1.477 33.943 32.500 -0.056 0.000 0.822 435 K HN -0.141 nan 8.250 nan 0.000 0.497 436 V N 1.023 120.892 119.914 -0.076 0.000 2.490 436 V HA -0.250 3.865 4.120 -0.008 0.000 0.250 436 V C 1.300 177.385 176.094 -0.014 0.000 1.061 436 V CA 1.951 64.200 62.300 -0.084 0.000 1.064 436 V CB -0.361 31.489 31.823 0.044 0.000 0.670 436 V HN 0.337 nan 8.190 nan 0.000 0.461 437 D N -0.138 120.258 120.400 -0.007 0.000 2.123 437 D HA -0.160 4.475 4.640 -0.008 0.000 0.196 437 D C 2.083 178.373 176.300 -0.017 0.000 0.992 437 D CA 1.403 55.407 54.000 0.006 0.000 0.833 437 D CB -0.128 40.670 40.800 -0.003 0.000 0.954 437 D HN 0.272 nan 8.370 nan 0.000 0.455 438 V N 0.287 120.158 119.914 -0.072 0.000 2.379 438 V HA -0.155 3.960 4.120 -0.008 0.000 0.245 438 V C 2.321 178.335 176.094 -0.134 0.000 1.044 438 V CA 1.024 63.254 62.300 -0.117 0.000 1.036 438 V CB -0.356 31.363 31.823 -0.174 0.000 0.664 438 V HN 0.261 nan 8.190 nan 0.000 0.453 439 L N 0.154 121.281 121.223 -0.159 0.000 2.079 439 L HA -0.223 4.112 4.340 -0.008 0.000 0.210 439 L C 2.076 179.077 176.870 0.218 0.000 1.081 439 L CA 1.973 56.758 54.840 -0.091 0.000 0.752 439 L CB -0.777 40.995 42.059 -0.478 0.000 0.896 439 L HN 0.451 nan 8.230 nan 0.000 0.433 440 N N -0.738 118.088 118.700 0.210 0.000 2.520 440 N HA -0.158 4.578 4.740 -0.008 0.000 0.185 440 N C 1.620 177.232 175.510 0.170 0.000 1.068 440 N CA 0.275 53.504 53.050 0.299 0.000 0.911 440 N CB 0.051 38.681 38.487 0.237 0.000 0.961 440 N HN 0.445 nan 8.380 nan 0.000 0.446 441 Q N 0.236 120.076 119.800 0.067 0.000 2.378 441 Q HA 0.040 4.376 4.340 -0.008 0.000 0.205 441 Q C 0.042 176.037 176.000 -0.008 0.000 0.954 441 Q CA 0.306 56.124 55.803 0.025 0.000 0.901 441 Q CB 0.452 29.185 28.738 -0.009 0.000 0.981 441 Q HN 0.141 nan 8.270 nan 0.000 0.483 442 V N 2.220 122.060 119.914 -0.124 0.000 2.637 442 V HA -0.045 4.070 4.120 -0.008 0.000 0.296 442 V C 0.241 176.152 176.094 -0.304 0.000 1.046 442 V CA -0.126 61.977 62.300 -0.329 0.000 1.066 442 V CB 0.946 32.137 31.823 -1.053 0.000 0.968 442 V HN 0.123 nan 8.190 nan 0.000 0.483 443 D N 3.624 123.984 120.400 -0.067 0.000 2.517 443 D HA 0.083 4.718 4.640 -0.008 0.000 0.220 443 D C 0.716 177.094 176.300 0.130 0.000 1.158 443 D CA -0.151 53.881 54.000 0.054 0.000 0.992 443 D CB 0.060 40.893 40.800 0.056 0.000 1.058 443 D HN 0.572 nan 8.370 nan 0.000 0.516 444 W N 2.204 123.663 121.300 0.265 0.000 2.335 444 W HA -0.207 4.448 4.660 -0.010 0.000 0.311 444 W C 2.274 178.921 176.519 0.213 0.000 1.213 444 W CA 0.899 58.393 57.345 0.249 0.000 1.274 444 W CB -0.424 29.176 29.460 0.234 0.000 1.148 444 W HN 0.362 nan 8.180 nan 0.000 0.498 445 N N 0.234 119.198 118.700 0.441 0.000 2.149 445 N HA -0.192 4.543 4.740 -0.008 0.000 0.188 445 N C 1.641 177.302 175.510 0.252 0.000 1.019 445 N CA 2.170 55.458 53.050 0.398 0.000 0.857 445 N CB -0.416 38.254 38.487 0.304 0.000 0.997 445 N HN 0.080 nan 8.380 nan 0.000 0.426 446 A N -0.584 122.324 122.820 0.146 0.000 1.855 446 A HA -0.024 4.291 4.320 -0.008 0.000 0.213 446 A C 2.003 179.556 177.584 -0.052 0.000 1.195 446 A CA 0.978 53.017 52.037 0.003 0.000 0.610 446 A CB -1.302 17.636 19.000 -0.105 0.000 0.837 446 A HN 0.541 nan 8.150 nan 0.000 0.444 447 W N 0.225 121.469 121.300 -0.094 0.000 2.318 447 W HA -0.167 4.489 4.660 -0.007 0.000 0.313 447 W C 2.083 178.453 176.519 -0.249 0.000 1.221 447 W CA 1.610 58.856 57.345 -0.165 0.000 1.266 447 W CB -0.244 29.111 29.460 -0.176 0.000 1.150 447 W HN 0.230 nan 8.180 nan 0.000 0.496 448 L N -2.626 118.562 121.223 -0.058 0.000 2.249 448 L HA -0.065 4.270 4.340 -0.008 0.000 0.207 448 L C 1.191 177.708 176.870 -0.587 0.000 1.090 448 L CA 0.834 55.368 54.840 -0.511 0.000 0.802 448 L CB -0.434 41.076 42.059 -0.915 0.000 0.947 448 L HN 0.024 nan 8.230 nan 0.000 0.453 449 Y N -1.643 118.709 120.300 0.087 0.000 2.471 449 Y HA 0.274 4.819 4.550 -0.008 0.000 0.249 449 Y C 0.982 176.897 175.900 0.026 0.000 1.116 449 Y CA -0.709 57.429 58.100 0.062 0.000 1.240 449 Y CB 0.321 38.834 38.460 0.088 0.000 1.251 449 Y HN -0.139 nan 8.280 nan 0.000 0.527 450 S N 3.345 119.100 115.700 0.092 0.000 2.578 450 S HA 0.405 4.870 4.470 -0.008 0.000 0.283 450 S C -2.456 172.133 174.600 -0.019 0.000 1.195 450 S CA -1.282 56.936 58.200 0.030 0.000 1.050 450 S CB 1.283 64.478 63.200 -0.008 0.000 1.012 450 S HN -0.059 nan 8.310 nan 0.000 0.511 451 P HA 0.473 nan 4.420 nan 0.000 0.274 451 P C 0.452 177.714 177.300 -0.064 0.000 1.256 451 P CA 0.179 63.261 63.100 -0.030 0.000 0.795 451 P CB 0.153 31.842 31.700 -0.017 0.000 1.038 452 G N -0.754 108.009 108.800 -0.061 0.000 2.660 452 G HA2 -0.155 3.800 3.960 -0.008 0.000 0.247 452 G HA3 -0.155 3.800 3.960 -0.008 0.000 0.247 452 G C -0.780 174.026 174.900 -0.156 0.000 1.328 452 G CA -0.678 44.370 45.100 -0.086 0.000 0.884 452 G HN 0.560 nan 8.290 nan 0.000 0.531 453 L N 1.520 122.637 121.223 -0.178 0.000 2.483 453 L HA 0.270 4.605 4.340 -0.008 0.000 0.276 453 L C -1.285 175.398 176.870 -0.313 0.000 1.213 453 L CA -1.233 53.447 54.840 -0.266 0.000 0.843 453 L CB 0.083 42.028 42.059 -0.191 0.000 1.107 453 L HN 0.421 nan 8.230 nan 0.000 0.487 454 P HA -0.001 nan 4.420 nan 0.000 0.269 454 P C -1.970 174.953 177.300 -0.628 0.000 1.211 454 P CA -0.808 61.800 63.100 -0.820 0.000 0.781 454 P CB -0.096 30.965 31.700 -1.064 0.000 0.877 455 P HA 0.053 nan 4.420 nan 0.000 0.229 455 P C 0.104 177.215 177.300 -0.315 0.000 1.160 455 P CA 1.510 64.337 63.100 -0.454 0.000 0.777 455 P CB 0.434 31.875 31.700 -0.432 0.000 0.814 456 I N -0.229 120.118 120.570 -0.372 0.000 2.619 456 I HA 0.296 4.462 4.170 -0.008 0.000 0.292 456 I C -0.006 176.052 176.117 -0.098 0.000 1.100 456 I CA -1.205 59.964 61.300 -0.217 0.000 1.043 456 I CB 2.896 40.692 38.000 -0.341 0.000 1.239 456 I HN -0.200 nan 8.210 nan 0.000 0.420 457 K N 6.840 127.159 120.400 -0.135 0.000 2.183 457 K HA 0.561 4.876 4.320 -0.008 0.000 0.274 457 K C -2.456 174.005 176.600 -0.230 0.000 1.009 457 K CA -1.290 54.785 56.287 -0.353 0.000 0.888 457 K CB 1.515 33.634 32.500 -0.635 0.000 1.078 457 K HN 0.222 nan 8.250 nan 0.000 0.459 458 P HA 0.038 nan 4.420 nan 0.000 0.272 458 P C -1.118 175.894 177.300 -0.480 0.000 1.254 458 P CA -0.370 62.517 63.100 -0.356 0.000 0.795 458 P CB 0.440 31.855 31.700 -0.475 0.000 1.022 459 N N 0.471 118.873 118.700 -0.497 0.000 2.479 459 N HA 0.239 4.974 4.740 -0.008 0.000 0.285 459 N C -0.926 174.402 175.510 -0.303 0.000 1.075 459 N CA 0.061 52.942 53.050 -0.282 0.000 0.967 459 N CB 0.235 38.623 38.487 -0.165 0.000 1.137 459 N HN 0.355 nan 8.380 nan 0.000 0.472 460 Y N -0.511 119.879 120.300 0.151 0.000 2.361 460 Y HA 0.158 4.703 4.550 -0.008 0.000 0.337 460 Y C 0.230 176.318 175.900 0.314 0.000 0.965 460 Y CA -1.164 57.136 58.100 0.332 0.000 1.091 460 Y CB 1.292 39.872 38.460 0.199 0.000 1.182 460 Y HN 0.451 nan 8.280 nan 0.000 0.450 461 D N 2.710 123.459 120.400 0.580 0.000 2.533 461 D HA -0.003 4.633 4.640 -0.008 0.000 0.236 461 D C 0.591 177.054 176.300 0.271 0.000 1.137 461 D CA 0.538 54.680 54.000 0.237 0.000 0.867 461 D CB 0.781 41.571 40.800 -0.016 0.000 1.170 461 D HN 0.431 nan 8.370 nan 0.000 0.474 462 M N 2.459 122.169 119.600 0.184 0.000 2.371 462 M HA 0.013 4.488 4.480 -0.008 0.000 0.246 462 M C 1.655 178.054 176.300 0.164 0.000 1.103 462 M CA 0.218 55.621 55.300 0.173 0.000 1.010 462 M CB -0.492 32.186 32.600 0.129 0.000 1.457 462 M HN 0.427 nan 8.290 nan 0.000 0.486 463 T N 1.739 116.379 114.554 0.144 0.000 2.607 463 T HA -0.144 4.201 4.350 -0.008 0.000 0.267 463 T C 1.887 176.658 174.700 0.119 0.000 1.049 463 T CA 1.476 63.642 62.100 0.110 0.000 1.162 463 T CB -0.276 68.641 68.868 0.083 0.000 0.863 463 T HN 0.356 nan 8.240 nan 0.000 0.424 464 L N 0.486 121.802 121.223 0.155 0.000 2.418 464 L HA 0.036 4.371 4.340 -0.008 0.000 0.218 464 L C 2.649 179.670 176.870 0.252 0.000 1.125 464 L CA 0.760 55.658 54.840 0.097 0.000 0.835 464 L CB -0.542 41.458 42.059 -0.099 0.000 0.953 464 L HN 0.273 nan 8.230 nan 0.000 0.454 465 T N -1.031 113.741 114.554 0.364 0.000 3.014 465 T HA -0.054 4.291 4.350 -0.008 0.000 0.263 465 T C 1.564 176.395 174.700 0.218 0.000 1.078 465 T CA 0.938 63.249 62.100 0.352 0.000 1.135 465 T CB -0.219 68.794 68.868 0.242 0.000 0.895 465 T HN 0.392 nan 8.240 nan 0.000 0.480 466 N N 1.648 120.447 118.700 0.165 0.000 2.104 466 N HA -0.077 4.659 4.740 -0.008 0.000 0.190 466 N C 2.178 177.764 175.510 0.126 0.000 1.024 466 N CA 1.067 54.193 53.050 0.127 0.000 0.853 466 N CB -0.196 38.350 38.487 0.099 0.000 1.008 466 N HN 0.340 nan 8.380 nan 0.000 0.424 467 A N 0.503 123.394 122.820 0.118 0.000 1.972 467 A HA -0.158 4.157 4.320 -0.008 0.000 0.219 467 A C 2.353 180.019 177.584 0.138 0.000 1.169 467 A CA 1.094 53.193 52.037 0.102 0.000 0.635 467 A CB -0.888 18.152 19.000 0.067 0.000 0.810 467 A HN 0.488 nan 8.150 nan 0.000 0.446 468 C N -0.782 118.631 119.300 0.188 0.000 2.453 468 C HA -0.004 4.451 4.460 -0.008 0.000 0.277 468 C C 2.517 177.677 174.990 0.284 0.000 1.262 468 C CA 0.763 59.939 59.018 0.263 0.000 1.718 468 C CB -1.333 26.586 27.740 0.298 0.000 2.031 468 C HN 0.627 nan 8.230 nan 0.000 0.480 469 I N 1.742 122.438 120.570 0.209 0.000 2.226 469 I HA -0.206 3.959 4.170 -0.008 0.000 0.245 469 I C 2.821 179.057 176.117 0.199 0.000 1.100 469 I CA 1.579 62.988 61.300 0.182 0.000 1.374 469 I CB -0.613 37.465 38.000 0.131 0.000 1.057 469 I HN 0.283 nan 8.210 nan 0.000 0.413 470 A N 0.720 123.645 122.820 0.176 0.000 1.883 470 A HA -0.240 4.075 4.320 -0.008 0.000 0.217 470 A C 2.254 179.969 177.584 0.218 0.000 1.186 470 A CA 1.716 53.850 52.037 0.162 0.000 0.624 470 A CB -0.882 18.189 19.000 0.118 0.000 0.822 470 A HN 0.367 nan 8.150 nan 0.000 0.444 471 L N -0.293 121.080 121.223 0.250 0.000 2.056 471 L HA -0.078 4.258 4.340 -0.008 0.000 0.207 471 L C 2.675 179.917 176.870 0.619 0.000 1.078 471 L CA 2.422 57.461 54.840 0.331 0.000 0.749 471 L CB -0.746 41.361 42.059 0.080 0.000 0.901 471 L HN 0.384 nan 8.230 nan 0.000 0.433 472 S N -1.372 114.719 115.700 0.652 0.000 2.359 472 S HA -0.222 4.243 4.470 -0.008 0.000 0.224 472 S C 1.979 176.827 174.600 0.412 0.000 1.035 472 S CA 1.268 59.804 58.200 0.560 0.000 1.018 472 S CB -0.215 63.155 63.200 0.284 0.000 0.876 472 S HN 0.552 nan 8.310 nan 0.000 0.448 473 Q N 0.803 120.787 119.800 0.306 0.000 2.124 473 Q HA -0.004 4.331 4.340 -0.008 0.000 0.202 473 Q C 2.385 178.536 176.000 0.251 0.000 0.977 473 Q CA 1.098 57.039 55.803 0.230 0.000 0.850 473 Q CB -0.425 28.412 28.738 0.165 0.000 0.901 473 Q HN 0.585 nan 8.270 nan 0.000 0.429 474 R N -0.844 119.830 120.500 0.289 0.000 2.083 474 R HA -0.182 4.153 4.340 -0.008 0.000 0.237 474 R C 2.128 178.646 176.300 0.364 0.000 1.137 474 R CA 1.658 57.925 56.100 0.279 0.000 0.951 474 R CB -0.339 30.144 30.300 0.304 0.000 0.851 474 R HN 0.314 nan 8.270 nan 0.000 0.434 475 W N 0.779 122.294 121.300 0.358 0.000 2.379 475 W HA -0.062 4.594 4.660 -0.008 0.000 0.307 475 W C 2.066 178.753 176.519 0.279 0.000 1.200 475 W CA 0.723 58.203 57.345 0.226 0.000 1.297 475 W CB -0.326 29.201 29.460 0.112 0.000 1.140 475 W HN 0.004 nan 8.180 nan 0.000 0.507 476 I N -0.011 120.813 120.570 0.423 0.000 2.208 476 I HA -0.310 3.855 4.170 -0.008 0.000 0.245 476 I C 2.440 178.692 176.117 0.225 0.000 1.097 476 I CA 1.990 63.450 61.300 0.267 0.000 1.363 476 I CB -0.955 37.150 38.000 0.174 0.000 1.051 476 I HN 0.019 nan 8.210 nan 0.000 0.413 477 T N -1.260 113.420 114.554 0.210 0.000 3.129 477 T HA 0.345 4.690 4.350 -0.008 0.000 0.251 477 T C 0.806 175.606 174.700 0.166 0.000 1.117 477 T CA 0.038 62.230 62.100 0.153 0.000 1.034 477 T CB -0.316 68.618 68.868 0.110 0.000 0.968 477 T HN 0.222 nan 8.240 nan 0.000 0.526 478 A N 1.370 124.335 122.820 0.242 0.000 2.462 478 A HA 0.577 4.893 4.320 -0.008 0.000 0.243 478 A C 0.225 177.963 177.584 0.256 0.000 1.076 478 A CA -0.418 51.729 52.037 0.183 0.000 0.773 478 A CB 0.285 19.380 19.000 0.158 0.000 1.010 478 A HN 0.408 nan 8.150 nan 0.000 0.493 479 K N 0.025 120.493 120.400 0.113 0.000 2.288 479 K HA 0.336 4.651 4.320 -0.008 0.000 0.234 479 K C 1.201 177.834 176.600 0.056 0.000 1.037 479 K CA -0.210 56.155 56.287 0.130 0.000 0.914 479 K CB 0.566 33.106 32.500 0.067 0.000 1.197 479 K HN 0.783 nan 8.250 nan 0.000 0.471 480 E N 0.854 121.099 120.200 0.076 0.000 2.118 480 E HA -0.247 4.099 4.350 -0.008 0.000 0.195 480 E C 0.556 177.137 176.600 -0.033 0.000 0.992 480 E CA 1.912 58.329 56.400 0.028 0.000 0.804 480 E CB 0.043 29.768 29.700 0.042 0.000 0.741 480 E HN 0.631 nan 8.360 nan 0.000 0.458 481 D N -0.110 120.270 120.400 -0.034 0.000 2.378 481 D HA -0.140 4.495 4.640 -0.008 0.000 0.227 481 D C 0.692 176.927 176.300 -0.108 0.000 1.012 481 D CA 0.548 54.512 54.000 -0.061 0.000 0.905 481 D CB -0.095 40.677 40.800 -0.047 0.000 0.895 481 D HN 0.204 nan 8.370 nan 0.000 0.532 482 D N -0.086 120.233 120.400 -0.136 0.000 2.389 482 D HA 0.098 4.733 4.640 -0.008 0.000 0.206 482 D C 2.147 178.242 176.300 -0.341 0.000 1.055 482 D CA -0.097 53.756 54.000 -0.245 0.000 0.856 482 D CB 0.553 41.215 40.800 -0.230 0.000 0.957 482 D HN 0.267 nan 8.370 nan 0.000 0.509 483 L N 0.826 121.931 121.223 -0.197 0.000 2.083 483 L HA -0.158 4.177 4.340 -0.008 0.000 0.209 483 L C 2.185 179.001 176.870 -0.090 0.000 1.083 483 L CA 0.872 55.654 54.840 -0.098 0.000 0.752 483 L CB -0.399 41.609 42.059 -0.086 0.000 0.899 483 L HN -0.010 nan 8.230 nan 0.000 0.433 484 N N 0.032 118.654 118.700 -0.130 0.000 2.272 484 N HA -0.204 4.531 4.740 -0.008 0.000 0.185 484 N C 1.931 177.335 175.510 -0.177 0.000 1.014 484 N CA 1.386 54.365 53.050 -0.118 0.000 0.870 484 N CB 0.044 38.471 38.487 -0.100 0.000 0.975 484 N HN 0.333 nan 8.380 nan 0.000 0.433 485 S N -1.334 114.168 115.700 -0.330 0.000 2.481 485 S HA 0.006 4.471 4.470 -0.008 0.000 0.231 485 S C 0.418 174.769 174.600 -0.414 0.000 0.996 485 S CA -0.023 57.938 58.200 -0.398 0.000 0.942 485 S CB -0.533 62.359 63.200 -0.513 0.000 0.768 485 S HN 0.128 nan 8.310 nan 0.000 0.520 486 F N 2.913 122.713 119.950 -0.251 0.000 2.459 486 F HA 0.545 5.067 4.527 -0.008 0.000 0.346 486 F C 0.921 176.654 175.800 -0.111 0.000 1.128 486 F CA -0.627 57.243 58.000 -0.216 0.000 1.268 486 F CB 0.364 39.122 39.000 -0.402 0.000 1.161 486 F HN 0.223 nan 8.300 nan 0.000 0.583 487 N N 0.264 119.086 118.700 0.203 0.000 2.745 487 N HA 0.275 5.010 4.740 -0.008 0.000 0.256 487 N C 0.217 175.870 175.510 0.238 0.000 1.268 487 N CA 0.048 53.172 53.050 0.123 0.000 0.887 487 N CB 1.851 40.375 38.487 0.061 0.000 1.575 487 N HN 0.571 nan 8.380 nan 0.000 0.496 488 A N 1.063 123.981 122.820 0.165 0.000 1.997 488 A HA -0.227 4.088 4.320 -0.008 0.000 0.221 488 A C 1.924 179.578 177.584 0.117 0.000 1.172 488 A CA 2.996 55.139 52.037 0.177 0.000 0.645 488 A CB -1.295 17.750 19.000 0.076 0.000 0.813 488 A HN 0.875 nan 8.150 nan 0.000 0.454 489 T N -2.514 112.092 114.554 0.087 0.000 2.929 489 T HA -0.147 4.198 4.350 -0.008 0.000 0.271 489 T C 1.179 175.905 174.700 0.044 0.000 1.085 489 T CA 1.426 63.554 62.100 0.046 0.000 1.125 489 T CB -0.524 68.361 68.868 0.028 0.000 0.874 489 T HN 0.433 nan 8.240 nan 0.000 0.494 490 D N 1.731 122.194 120.400 0.105 0.000 2.182 490 D HA -0.032 4.604 4.640 -0.008 0.000 0.201 490 D C 1.749 178.007 176.300 -0.070 0.000 0.986 490 D CA 0.913 54.958 54.000 0.074 0.000 0.847 490 D CB -0.190 40.755 40.800 0.242 0.000 0.942 490 D HN 0.475 nan 8.370 nan 0.000 0.467 491 L N -0.128 121.020 121.223 -0.125 0.000 2.607 491 L HA 0.133 4.468 4.340 -0.008 0.000 0.228 491 L C 2.120 178.935 176.870 -0.092 0.000 1.123 491 L CA -0.109 54.619 54.840 -0.186 0.000 0.890 491 L CB -0.016 41.889 42.059 -0.256 0.000 1.103 491 L HN -0.124 nan 8.230 nan 0.000 0.468 492 K N 0.964 121.333 120.400 -0.051 0.000 2.052 492 K HA -0.229 4.086 4.320 -0.008 0.000 0.215 492 K C 0.790 177.370 176.600 -0.033 0.000 1.053 492 K CA 2.023 58.292 56.287 -0.031 0.000 0.934 492 K CB 0.085 32.574 32.500 -0.017 0.000 0.717 492 K HN 0.300 nan 8.250 nan 0.000 0.450 493 D N -0.046 120.334 120.400 -0.034 0.000 2.388 493 D HA 0.093 4.728 4.640 -0.008 0.000 0.221 493 D C -0.332 175.945 176.300 -0.037 0.000 1.133 493 D CA 0.174 54.156 54.000 -0.030 0.000 0.831 493 D CB 0.313 41.101 40.800 -0.021 0.000 0.962 493 D HN 0.159 nan 8.370 nan 0.000 0.502 494 L N 1.409 122.604 121.223 -0.047 0.000 2.295 494 L HA 0.215 4.550 4.340 -0.008 0.000 0.285 494 L C 1.074 177.921 176.870 -0.038 0.000 1.035 494 L CA -0.556 54.258 54.840 -0.043 0.000 0.806 494 L CB 1.637 43.660 42.059 -0.059 0.000 1.214 494 L HN -0.082 nan 8.230 nan 0.000 0.426 495 S N 0.589 116.270 115.700 -0.031 0.000 2.634 495 S HA 0.085 4.550 4.470 -0.008 0.000 0.261 495 S C 1.291 175.879 174.600 -0.019 0.000 1.271 495 S CA -0.128 58.060 58.200 -0.020 0.000 0.985 495 S CB 1.336 64.545 63.200 0.015 0.000 0.968 495 S HN 0.736 nan 8.310 nan 0.000 0.568 496 S N 0.346 115.999 115.700 -0.077 0.000 2.383 496 S HA -0.233 4.232 4.470 -0.008 0.000 0.229 496 S C 1.500 176.029 174.600 -0.119 0.000 1.030 496 S CA 1.606 59.723 58.200 -0.138 0.000 1.002 496 S CB -1.297 61.768 63.200 -0.224 0.000 0.829 496 S HN 0.875 nan 8.310 nan 0.000 0.467 497 H N 1.659 120.771 119.070 0.071 0.000 2.353 497 H HA 0.022 4.573 4.556 -0.008 0.000 0.300 497 H C 2.536 178.030 175.328 0.276 0.000 1.090 497 H CA 1.906 58.079 56.048 0.208 0.000 1.327 497 H CB -0.356 29.590 29.762 0.306 0.000 1.383 497 H HN 0.511 nan 8.280 nan 0.000 0.508 498 Q N 0.074 120.017 119.800 0.239 0.000 2.119 498 Q HA -0.068 4.267 4.340 -0.008 0.000 0.201 498 Q C 2.215 178.339 176.000 0.207 0.000 0.972 498 Q CA 0.794 56.736 55.803 0.232 0.000 0.847 498 Q CB 0.072 28.850 28.738 0.066 0.000 0.903 498 Q HN 0.464 nan 8.270 nan 0.000 0.433 499 L N 0.644 121.933 121.223 0.109 0.000 2.046 499 L HA -0.204 4.132 4.340 -0.008 0.000 0.208 499 L C 2.197 179.119 176.870 0.088 0.000 1.077 499 L CA 1.173 56.063 54.840 0.084 0.000 0.747 499 L CB -0.543 41.501 42.059 -0.024 0.000 0.896 499 L HN 0.328 nan 8.230 nan 0.000 0.432 500 N N 0.389 119.124 118.700 0.059 0.000 2.069 500 N HA -0.265 4.471 4.740 -0.008 0.000 0.191 500 N C 1.766 177.314 175.510 0.063 0.000 1.031 500 N CA 1.607 54.678 53.050 0.034 0.000 0.852 500 N CB 0.020 38.547 38.487 0.066 0.000 1.018 500 N HN 0.174 nan 8.380 nan 0.000 0.423 501 E N -0.489 119.811 120.200 0.166 0.000 2.106 501 E HA -0.134 4.211 4.350 -0.008 0.000 0.192 501 E C 1.733 178.404 176.600 0.120 0.000 0.984 501 E CA 0.779 57.255 56.400 0.127 0.000 0.806 501 E CB -0.656 29.177 29.700 0.221 0.000 0.750 501 E HN 0.476 nan 8.360 nan 0.000 0.458 502 F N 0.704 120.683 119.950 0.048 0.000 2.095 502 F HA -0.149 4.373 4.527 -0.007 0.000 0.298 502 F C 1.733 177.525 175.800 -0.013 0.000 1.104 502 F CA 1.572 59.590 58.000 0.031 0.000 1.232 502 F CB -0.462 38.551 39.000 0.022 0.000 0.987 502 F HN 0.073 nan 8.300 nan 0.000 0.475 503 L N 0.029 121.018 121.223 -0.390 0.000 2.093 503 L HA -0.141 4.194 4.340 -0.008 0.000 0.208 503 L C 2.840 179.522 176.870 -0.312 0.000 1.085 503 L CA 1.101 55.648 54.840 -0.488 0.000 0.755 503 L CB -1.123 40.743 42.059 -0.322 0.000 0.904 503 L HN 0.299 nan 8.230 nan 0.000 0.435 504 A N -0.789 121.923 122.820 -0.179 0.000 1.902 504 A HA -0.209 4.106 4.320 -0.008 0.000 0.217 504 A C 2.253 179.759 177.584 -0.130 0.000 1.181 504 A CA 1.236 53.195 52.037 -0.130 0.000 0.623 504 A CB -0.353 18.601 19.000 -0.077 0.000 0.818 504 A HN 0.384 nan 8.150 nan 0.000 0.443 505 Q N -0.537 119.193 119.800 -0.117 0.000 2.084 505 Q HA -0.129 4.206 4.340 -0.008 0.000 0.202 505 Q C 2.186 178.117 176.000 -0.115 0.000 0.978 505 Q CA 2.087 57.844 55.803 -0.076 0.000 0.844 505 Q CB -0.849 27.885 28.738 -0.006 0.000 0.898 505 Q HN 0.680 nan 8.270 nan 0.000 0.426 506 T N 1.839 116.255 114.554 -0.231 0.000 2.857 506 T HA -0.095 4.250 4.350 -0.008 0.000 0.266 506 T C 1.868 176.462 174.700 -0.176 0.000 1.048 506 T CA 0.660 62.624 62.100 -0.227 0.000 1.139 506 T CB -0.237 68.361 68.868 -0.450 0.000 0.874 506 T HN 0.080 nan 8.240 nan 0.000 0.455 507 L N 1.427 122.530 121.223 -0.200 0.000 2.131 507 L HA -0.038 4.297 4.340 -0.008 0.000 0.210 507 L C 2.308 179.098 176.870 -0.133 0.000 1.092 507 L CA 1.651 56.385 54.840 -0.176 0.000 0.759 507 L CB -0.704 41.233 42.059 -0.203 0.000 0.903 507 L HN 0.240 nan 8.230 nan 0.000 0.435 508 Q N -0.926 118.808 119.800 -0.110 0.000 2.364 508 Q HA -0.161 4.174 4.340 -0.008 0.000 0.209 508 Q C 1.337 177.298 176.000 -0.065 0.000 0.977 508 Q CA 1.060 56.816 55.803 -0.079 0.000 0.885 508 Q CB 0.069 28.772 28.738 -0.057 0.000 0.941 508 Q HN 0.366 nan 8.270 nan 0.000 0.464 509 R N -0.642 119.818 120.500 -0.067 0.000 2.432 509 R HA 0.265 4.601 4.340 -0.008 0.000 0.260 509 R C -0.320 175.940 176.300 -0.066 0.000 0.935 509 R CA -0.002 56.069 56.100 -0.050 0.000 1.080 509 R CB 0.694 30.980 30.300 -0.022 0.000 1.155 509 R HN 0.046 nan 8.270 nan 0.000 0.531 510 A N 2.217 124.982 122.820 -0.092 0.000 2.407 510 A HA 0.391 4.706 4.320 -0.008 0.000 0.248 510 A C -1.873 175.649 177.584 -0.102 0.000 1.082 510 A CA -0.977 50.994 52.037 -0.109 0.000 0.785 510 A CB -0.236 18.680 19.000 -0.140 0.000 1.020 510 A HN 0.033 nan 8.150 nan 0.000 0.489 511 P HA 0.467 nan 4.420 nan 0.000 0.277 511 P C -0.928 176.301 177.300 -0.119 0.000 1.240 511 P CA -0.318 62.703 63.100 -0.132 0.000 0.798 511 P CB 0.698 32.313 31.700 -0.142 0.000 0.979 512 L N 3.030 124.176 121.223 -0.127 0.000 2.365 512 L HA 0.536 4.871 4.340 -0.008 0.000 0.267 512 L C -2.115 174.645 176.870 -0.184 0.000 1.033 512 L CA -2.155 52.600 54.840 -0.142 0.000 0.802 512 L CB 0.105 42.114 42.059 -0.084 0.000 1.267 512 L HN 0.287 nan 8.230 nan 0.000 0.457 513 P HA 0.023 nan 4.420 nan 0.000 0.268 513 P C 0.523 177.740 177.300 -0.140 0.000 1.205 513 P CA -0.298 62.663 63.100 -0.232 0.000 0.771 513 P CB 0.500 31.991 31.700 -0.348 0.000 0.858 514 L N 3.938 125.084 121.223 -0.128 0.000 2.043 514 L HA -0.121 4.214 4.340 -0.008 0.000 0.212 514 L C 2.186 178.939 176.870 -0.195 0.000 1.075 514 L CA 2.611 57.341 54.840 -0.182 0.000 0.752 514 L CB -1.596 40.365 42.059 -0.162 0.000 0.891 514 L HN 0.546 nan 8.230 nan 0.000 0.432 515 G N -2.304 106.459 108.800 -0.062 0.000 2.432 515 G HA2 -0.300 3.655 3.960 -0.008 0.000 0.219 515 G HA3 -0.300 3.655 3.960 -0.008 0.000 0.219 515 G C 1.290 176.253 174.900 0.104 0.000 1.135 515 G CA 1.006 46.105 45.100 -0.001 0.000 0.767 515 G HN 0.540 nan 8.290 nan 0.000 0.550 516 H N 0.208 119.278 119.070 -0.001 0.000 2.357 516 H HA 0.045 4.597 4.556 -0.008 0.000 0.301 516 H C 2.589 177.920 175.328 0.004 0.000 1.082 516 H CA 0.648 56.783 56.048 0.146 0.000 1.342 516 H CB -0.101 29.792 29.762 0.217 0.000 1.389 516 H HN 0.207 nan 8.280 nan 0.000 0.511 517 I N 0.940 121.512 120.570 0.004 0.000 2.315 517 I HA -0.183 3.982 4.170 -0.008 0.000 0.248 517 I C 1.976 177.943 176.117 -0.251 0.000 1.117 517 I CA 1.148 62.387 61.300 -0.102 0.000 1.404 517 I CB -0.815 37.083 38.000 -0.169 0.000 1.071 517 I HN 0.203 nan 8.210 nan 0.000 0.419 518 K N 0.194 120.271 120.400 -0.539 0.000 2.063 518 K HA -0.225 4.090 4.320 -0.008 0.000 0.208 518 K C 2.241 178.734 176.600 -0.179 0.000 1.048 518 K CA 1.355 57.272 56.287 -0.617 0.000 0.928 518 K CB -0.159 32.002 32.500 -0.565 0.000 0.713 518 K HN 0.023 nan 8.250 nan 0.000 0.442 519 R N 1.394 121.849 120.500 -0.075 0.000 2.081 519 R HA -0.048 4.288 4.340 -0.008 0.000 0.235 519 R C 2.091 178.356 176.300 -0.058 0.000 1.131 519 R CA 1.538 57.649 56.100 0.017 0.000 0.960 519 R CB -0.451 29.945 30.300 0.160 0.000 0.856 519 R HN 0.173 nan 8.270 nan 0.000 0.436 520 M N -0.017 119.462 119.600 -0.202 0.000 2.108 520 M HA -0.248 4.227 4.480 -0.008 0.000 0.261 520 M C 2.063 178.107 176.300 -0.426 0.000 1.066 520 M CA 2.203 57.164 55.300 -0.564 0.000 1.107 520 M CB -0.131 32.135 32.600 -0.557 0.000 1.356 520 M HN 0.230 nan 8.290 nan 0.000 0.406 521 Q N 0.569 120.338 119.800 -0.052 0.000 2.119 521 Q HA -0.216 4.120 4.340 -0.008 0.000 0.201 521 Q C 1.678 177.658 176.000 -0.035 0.000 0.972 521 Q CA 2.248 58.089 55.803 0.064 0.000 0.847 521 Q CB -0.363 28.730 28.738 0.591 0.000 0.903 521 Q HN 0.664 nan 8.270 nan 0.000 0.433 522 E N -0.754 119.429 120.200 -0.028 0.000 2.085 522 E HA -0.169 4.176 4.350 -0.008 0.000 0.194 522 E C 1.694 178.234 176.600 -0.101 0.000 0.994 522 E CA 2.006 58.386 56.400 -0.033 0.000 0.801 522 E CB 0.049 29.740 29.700 -0.015 0.000 0.743 522 E HN 0.388 nan 8.360 nan 0.000 0.453 523 V N -2.053 117.729 119.914 -0.219 0.000 2.825 523 V HA 0.009 4.124 4.120 -0.008 0.000 0.246 523 V C 1.440 177.402 176.094 -0.220 0.000 1.068 523 V CA 0.649 62.800 62.300 -0.249 0.000 1.088 523 V CB -0.451 31.187 31.823 -0.309 0.000 0.733 523 V HN 0.191 nan 8.190 nan 0.000 0.468 524 Y N 0.502 120.572 120.300 -0.384 0.000 2.462 524 Y HA 0.391 4.937 4.550 -0.008 0.000 0.253 524 Y C 1.340 176.861 175.900 -0.633 0.000 1.095 524 Y CA -0.742 56.965 58.100 -0.655 0.000 1.283 524 Y CB -0.930 36.719 38.460 -1.352 0.000 1.138 524 Y HN 0.467 nan 8.280 nan 0.000 0.522 525 N N 0.183 118.686 118.700 -0.329 0.000 2.725 525 N HA -0.248 4.488 4.740 -0.008 0.000 0.251 525 N C -0.043 175.367 175.510 -0.167 0.000 1.031 525 N CA -0.096 52.852 53.050 -0.170 0.000 0.720 525 N CB -0.948 37.499 38.487 -0.067 0.000 0.930 525 N HN 0.084 nan 8.380 nan 0.000 0.543 526 F N 0.469 120.178 119.950 -0.402 0.000 2.333 526 F HA -0.045 4.478 4.527 -0.008 0.000 0.300 526 F C 2.218 177.803 175.800 -0.359 0.000 1.083 526 F CA 0.654 58.249 58.000 -0.675 0.000 1.395 526 F CB -0.412 37.548 39.000 -1.735 0.000 1.056 526 F HN 0.280 nan 8.300 nan 0.000 0.529 527 N N 0.264 119.044 118.700 0.134 0.000 2.348 527 N HA -0.126 4.610 4.740 -0.008 0.000 0.185 527 N C 1.945 177.535 175.510 0.133 0.000 1.019 527 N CA 1.130 54.347 53.050 0.277 0.000 0.880 527 N CB -0.390 38.247 38.487 0.251 0.000 0.965 527 N HN 0.259 nan 8.380 nan 0.000 0.437 528 A N 0.190 123.055 122.820 0.075 0.000 2.169 528 A HA 0.144 4.459 4.320 -0.008 0.000 0.212 528 A C 0.949 178.556 177.584 0.038 0.000 1.153 528 A CA -0.081 51.984 52.037 0.046 0.000 0.756 528 A CB -0.085 18.931 19.000 0.027 0.000 0.813 528 A HN 0.144 nan 8.150 nan 0.000 0.471 529 I N 1.305 121.902 120.570 0.045 0.000 2.471 529 I HA 0.042 4.208 4.170 -0.008 0.000 0.286 529 I C 0.320 176.444 176.117 0.013 0.000 1.079 529 I CA -0.404 60.909 61.300 0.021 0.000 1.398 529 I CB 0.753 38.755 38.000 0.003 0.000 1.403 529 I HN 0.176 nan 8.210 nan 0.000 0.530 530 N N 3.867 122.567 118.700 0.001 0.000 2.325 530 N HA -0.043 4.692 4.740 -0.008 0.000 0.182 530 N C 0.606 176.106 175.510 -0.016 0.000 1.088 530 N CA 0.183 53.231 53.050 -0.004 0.000 0.879 530 N CB -0.071 38.415 38.487 -0.001 0.000 0.983 530 N HN 0.547 nan 8.380 nan 0.000 0.471 531 N N 2.038 120.724 118.700 -0.023 0.000 2.315 531 N HA -0.091 4.645 4.740 -0.008 0.000 0.270 531 N C 1.181 176.658 175.510 -0.056 0.000 1.329 531 N CA 0.219 53.251 53.050 -0.030 0.000 0.860 531 N CB 0.678 39.139 38.487 -0.045 0.000 1.095 531 N HN 0.185 nan 8.380 nan 0.000 0.487 532 S N 3.551 119.218 115.700 -0.056 0.000 2.382 532 S HA -0.108 4.357 4.470 -0.008 0.000 0.228 532 S C 1.281 175.669 174.600 -0.354 0.000 1.027 532 S CA 0.656 58.731 58.200 -0.207 0.000 0.991 532 S CB -0.010 63.123 63.200 -0.111 0.000 0.823 532 S HN 0.608 nan 8.310 nan 0.000 0.469 533 E N 1.490 121.637 120.200 -0.087 0.000 2.047 533 E HA -0.006 4.339 4.350 -0.008 0.000 0.191 533 E C 2.171 178.780 176.600 0.015 0.000 0.987 533 E CA 1.131 57.554 56.400 0.038 0.000 0.799 533 E CB -0.424 29.363 29.700 0.146 0.000 0.752 533 E HN 0.610 nan 8.360 nan 0.000 0.449 534 I N 0.711 121.254 120.570 -0.044 0.000 2.142 534 I HA -0.271 3.894 4.170 -0.008 0.000 0.240 534 I C 2.862 178.934 176.117 -0.075 0.000 1.078 534 I CA 1.112 62.355 61.300 -0.096 0.000 1.343 534 I CB -0.284 37.628 38.000 -0.147 0.000 1.046 534 I HN 0.017 nan 8.210 nan 0.000 0.405 535 R N 0.578 121.044 120.500 -0.057 0.000 2.081 535 R HA -0.236 4.099 4.340 -0.008 0.000 0.235 535 R C 2.459 178.755 176.300 -0.006 0.000 1.131 535 R CA 1.774 57.885 56.100 0.018 0.000 0.960 535 R CB -0.417 29.873 30.300 -0.017 0.000 0.856 535 R HN 0.249 nan 8.270 nan 0.000 0.436 536 F N 1.480 121.250 119.950 -0.299 0.000 2.043 536 F HA -0.251 4.271 4.527 -0.009 0.000 0.297 536 F C 2.125 177.833 175.800 -0.154 0.000 1.121 536 F CA 1.887 59.695 58.000 -0.320 0.000 1.199 536 F CB -0.296 38.353 39.000 -0.585 0.000 0.968 536 F HN -0.075 nan 8.300 nan 0.000 0.478 537 R N -0.428 119.858 120.500 -0.356 0.000 2.075 537 R HA -0.212 4.123 4.340 -0.008 0.000 0.232 537 R C 2.414 178.563 176.300 -0.251 0.000 1.126 537 R CA 1.584 57.419 56.100 -0.443 0.000 0.963 537 R CB -1.194 28.966 30.300 -0.233 0.000 0.858 537 R HN 0.667 nan 8.270 nan 0.000 0.435 538 W N 1.792 122.898 121.300 -0.324 0.000 2.333 538 W HA -0.238 4.417 4.660 -0.008 0.000 0.316 538 W C 1.379 177.796 176.519 -0.171 0.000 1.215 538 W CA 1.331 58.534 57.345 -0.236 0.000 1.278 538 W CB -0.216 29.123 29.460 -0.201 0.000 1.154 538 W HN 0.076 nan 8.180 nan 0.000 0.486 539 L N 0.566 121.583 121.223 -0.343 0.000 2.093 539 L HA -0.200 4.135 4.340 -0.008 0.000 0.208 539 L C 2.867 179.494 176.870 -0.404 0.000 1.085 539 L CA 1.275 55.840 54.840 -0.458 0.000 0.755 539 L CB -0.904 40.993 42.059 -0.270 0.000 0.904 539 L HN -0.034 nan 8.230 nan 0.000 0.435 540 R N -0.139 120.116 120.500 -0.408 0.000 2.091 540 R HA -0.199 4.136 4.340 -0.008 0.000 0.238 540 R C 2.247 178.349 176.300 -0.330 0.000 1.136 540 R CA 1.390 57.261 56.100 -0.383 0.000 0.959 540 R CB -0.591 29.398 30.300 -0.519 0.000 0.856 540 R HN 0.197 nan 8.270 nan 0.000 0.437 541 L N 0.652 121.676 121.223 -0.332 0.000 2.046 541 L HA -0.179 4.156 4.340 -0.008 0.000 0.208 541 L C 2.136 178.817 176.870 -0.316 0.000 1.077 541 L CA 1.658 56.333 54.840 -0.275 0.000 0.747 541 L CB -0.488 41.457 42.059 -0.190 0.000 0.896 541 L HN 0.178 nan 8.230 nan 0.000 0.432 542 C N -0.610 118.416 119.300 -0.456 0.000 2.446 542 C HA -0.094 4.361 4.460 -0.008 0.000 0.277 542 C C 2.685 177.527 174.990 -0.247 0.000 1.275 542 C CA 0.408 59.203 59.018 -0.372 0.000 1.727 542 C CB -0.827 26.588 27.740 -0.541 0.000 2.010 542 C HN 0.549 nan 8.230 nan 0.000 0.486 543 I N 0.803 121.207 120.570 -0.276 0.000 2.202 543 I HA -0.164 4.002 4.170 -0.008 0.000 0.242 543 I C 2.550 178.434 176.117 -0.388 0.000 1.091 543 I CA 1.581 62.728 61.300 -0.256 0.000 1.368 543 I CB -1.639 36.277 38.000 -0.139 0.000 1.058 543 I HN 0.494 nan 8.210 nan 0.000 0.410 544 Q N 0.184 119.807 119.800 -0.294 0.000 2.226 544 Q HA -0.124 4.211 4.340 -0.008 0.000 0.204 544 Q C 1.871 177.691 176.000 -0.300 0.000 0.975 544 Q CA 1.484 57.123 55.803 -0.274 0.000 0.866 544 Q CB -0.106 28.509 28.738 -0.206 0.000 0.915 544 Q HN 0.374 nan 8.270 nan 0.000 0.440 545 S N 0.354 115.881 115.700 -0.288 0.000 2.631 545 S HA 0.044 4.510 4.470 -0.008 0.000 0.217 545 S C -0.182 174.244 174.600 -0.291 0.000 0.958 545 S CA -0.033 58.018 58.200 -0.248 0.000 0.920 545 S CB 0.317 63.402 63.200 -0.191 0.000 0.776 545 S HN 0.225 nan 8.310 nan 0.000 0.517 546 K N -0.130 119.955 120.400 -0.525 0.000 3.167 546 K HA -0.157 4.159 4.320 -0.008 0.000 0.272 546 K C -0.874 175.629 176.600 -0.161 0.000 1.137 546 K CA 0.498 56.306 56.287 -0.798 0.000 0.800 546 K CB -2.069 30.150 32.500 -0.468 0.000 1.253 546 K HN 0.543 nan 8.250 nan 0.000 0.497 547 W N 2.925 124.074 121.300 -0.252 0.000 2.416 547 W HA 0.208 4.863 4.660 -0.008 0.000 0.318 547 W C 1.112 177.691 176.519 0.100 0.000 1.150 547 W CA -0.936 56.374 57.345 -0.058 0.000 1.392 547 W CB 0.091 29.474 29.460 -0.129 0.000 1.311 547 W HN 0.165 nan 8.180 nan 0.000 0.436 548 E N 2.053 122.500 120.200 0.412 0.000 2.153 548 E HA -0.231 4.114 4.350 -0.008 0.000 0.194 548 E C 1.087 177.639 176.600 -0.080 0.000 0.988 548 E CA 1.462 57.990 56.400 0.213 0.000 0.811 548 E CB 0.270 30.067 29.700 0.161 0.000 0.746 548 E HN 0.400 nan 8.360 nan 0.000 0.466 549 D N 0.684 120.866 120.400 -0.363 0.000 2.182 549 D HA -0.137 4.499 4.640 -0.008 0.000 0.201 549 D C 1.689 177.632 176.300 -0.596 0.000 0.986 549 D CA 1.204 54.851 54.000 -0.588 0.000 0.847 549 D CB -0.145 40.043 40.800 -1.019 0.000 0.942 549 D HN 0.190 nan 8.370 nan 0.000 0.467 550 A N -0.084 122.353 122.820 -0.639 0.000 2.167 550 A HA 0.012 4.327 4.320 -0.008 0.000 0.214 550 A C 2.143 179.586 177.584 -0.235 0.000 1.151 550 A CA 0.141 51.911 52.037 -0.444 0.000 0.735 550 A CB -0.484 18.263 19.000 -0.422 0.000 0.802 550 A HN 0.175 nan 8.150 nan 0.000 0.467 551 I N 0.833 121.316 120.570 -0.145 0.000 2.118 551 I HA -0.192 3.974 4.170 -0.008 0.000 0.241 551 I C -0.287 175.760 176.117 -0.117 0.000 1.070 551 I CA 1.719 62.968 61.300 -0.084 0.000 1.327 551 I CB -0.992 36.974 38.000 -0.057 0.000 1.034 551 I HN 0.254 nan 8.210 nan 0.000 0.405 552 P HA -0.117 nan 4.420 nan 0.000 0.221 552 P C 1.926 179.158 177.300 -0.114 0.000 1.150 552 P CA 1.413 64.449 63.100 -0.105 0.000 0.800 552 P CB -0.009 31.637 31.700 -0.091 0.000 0.787 553 L N -0.377 120.763 121.223 -0.137 0.000 2.027 553 L HA -0.103 4.232 4.340 -0.008 0.000 0.206 553 L C 2.766 179.558 176.870 -0.130 0.000 1.074 553 L CA 1.703 56.469 54.840 -0.124 0.000 0.745 553 L CB -1.306 40.668 42.059 -0.142 0.000 0.898 553 L HN -0.048 nan 8.230 nan 0.000 0.433 554 A N 0.128 122.854 122.820 -0.156 0.000 1.930 554 A HA -0.128 4.187 4.320 -0.008 0.000 0.217 554 A C 2.268 179.729 177.584 -0.205 0.000 1.175 554 A CA 1.182 53.119 52.037 -0.166 0.000 0.627 554 A CB -0.617 18.285 19.000 -0.165 0.000 0.815 554 A HN 0.325 nan 8.150 nan 0.000 0.443 555 L N -0.546 120.556 121.223 -0.202 0.000 2.046 555 L HA -0.219 4.116 4.340 -0.008 0.000 0.208 555 L C 2.647 179.386 176.870 -0.218 0.000 1.077 555 L CA 1.997 56.687 54.840 -0.250 0.000 0.747 555 L CB -0.374 41.587 42.059 -0.163 0.000 0.896 555 L HN 0.475 nan 8.230 nan 0.000 0.432 556 K N 0.278 120.594 120.400 -0.142 0.000 2.002 556 K HA -0.254 4.062 4.320 -0.008 0.000 0.209 556 K C 2.259 178.801 176.600 -0.097 0.000 1.048 556 K CA 1.830 58.058 56.287 -0.099 0.000 0.930 556 K CB -0.142 32.317 32.500 -0.068 0.000 0.714 556 K HN 0.145 nan 8.250 nan 0.000 0.438 557 M N 0.250 119.790 119.600 -0.100 0.000 2.159 557 M HA -0.142 4.333 4.480 -0.008 0.000 0.263 557 M C 1.933 178.187 176.300 -0.077 0.000 1.063 557 M CA 1.802 57.058 55.300 -0.073 0.000 1.110 557 M CB -0.085 32.474 32.600 -0.070 0.000 1.374 557 M HN 0.273 nan 8.290 nan 0.000 0.411 558 A N -0.428 122.289 122.820 -0.172 0.000 2.015 558 A HA -0.137 4.178 4.320 -0.008 0.000 0.219 558 A C 2.070 179.583 177.584 -0.118 0.000 1.163 558 A CA 2.053 53.953 52.037 -0.230 0.000 0.646 558 A CB -0.963 17.620 19.000 -0.694 0.000 0.806 558 A HN 0.703 nan 8.150 nan 0.000 0.448 559 T N -3.925 110.541 114.554 -0.148 0.000 3.000 559 T HA 0.170 4.516 4.350 -0.008 0.000 0.248 559 T C 1.391 176.072 174.700 -0.032 0.000 1.034 559 T CA 0.710 62.733 62.100 -0.127 0.000 1.060 559 T CB -0.008 68.625 68.868 -0.391 0.000 0.983 559 T HN 0.488 nan 8.240 nan 0.000 0.482 560 E N 1.145 121.333 120.200 -0.018 0.000 2.435 560 E HA 0.064 4.409 4.350 -0.008 0.000 0.195 560 E C 0.515 177.139 176.600 0.041 0.000 1.029 560 E CA 0.347 56.760 56.400 0.021 0.000 0.865 560 E CB 0.182 29.888 29.700 0.010 0.000 0.833 560 E HN 0.743 nan 8.360 nan 0.000 0.510 561 Q N -2.080 117.749 119.800 0.048 0.000 2.544 561 Q HA 0.559 4.894 4.340 -0.008 0.000 0.291 561 Q C 0.161 176.205 176.000 0.074 0.000 1.068 561 Q CA -0.869 54.975 55.803 0.070 0.000 0.785 561 Q CB 1.169 29.962 28.738 0.092 0.000 1.481 561 Q HN -0.055 nan 8.270 nan 0.000 0.430 562 G N -0.250 108.584 108.800 0.057 0.000 4.299 562 G HA2 0.125 4.080 3.960 -0.008 0.000 0.290 562 G HA3 0.125 4.080 3.960 -0.008 0.000 0.290 562 G C -0.608 174.237 174.900 -0.093 0.000 1.019 562 G CA -0.554 44.561 45.100 0.024 0.000 0.790 562 G HN 0.446 nan 8.290 nan 0.000 0.452 563 R N 0.801 121.238 120.500 -0.106 0.000 2.458 563 R HA 0.234 4.569 4.340 -0.008 0.000 0.303 563 R C 1.449 177.546 176.300 -0.339 0.000 1.013 563 R CA -0.249 55.674 56.100 -0.296 0.000 1.026 563 R CB 0.260 30.347 30.300 -0.355 0.000 0.948 563 R HN 0.169 nan 8.270 nan 0.000 0.417 564 M N 3.580 122.930 119.600 -0.418 0.000 2.213 564 M HA -0.204 4.271 4.480 -0.008 0.000 0.263 564 M C 2.031 178.173 176.300 -0.264 0.000 1.062 564 M CA 1.618 56.742 55.300 -0.294 0.000 1.105 564 M CB -0.196 32.206 32.600 -0.331 0.000 1.385 564 M HN 0.647 nan 8.290 nan 0.000 0.417 565 K N 0.464 120.612 120.400 -0.420 0.000 2.127 565 K HA -0.207 4.108 4.320 -0.008 0.000 0.208 565 K C 1.339 177.583 176.600 -0.593 0.000 1.047 565 K CA 1.751 57.722 56.287 -0.526 0.000 0.927 565 K CB 0.038 32.052 32.500 -0.810 0.000 0.716 565 K HN 0.188 nan 8.250 nan 0.000 0.450 566 F N -0.278 119.369 119.950 -0.506 0.000 2.343 566 F HA 0.099 4.621 4.527 -0.008 0.000 0.286 566 F C 2.508 178.245 175.800 -0.105 0.000 1.057 566 F CA 0.588 58.245 58.000 -0.572 0.000 1.365 566 F CB -0.997 37.743 39.000 -0.433 0.000 1.114 566 F HN -0.097 nan 8.300 nan 0.000 0.545 567 T N 0.696 115.320 114.554 0.116 0.000 2.746 567 T HA -0.143 4.202 4.350 -0.008 0.000 0.267 567 T C 2.149 176.987 174.700 0.231 0.000 1.039 567 T CA 1.427 63.625 62.100 0.163 0.000 1.142 567 T CB -0.184 68.778 68.868 0.156 0.000 0.866 567 T HN 0.125 nan 8.240 nan 0.000 0.444 568 R N 0.648 121.226 120.500 0.131 0.000 2.066 568 R HA -0.042 4.293 4.340 -0.008 0.000 0.232 568 R C -0.509 175.883 176.300 0.153 0.000 1.131 568 R CA 1.415 57.589 56.100 0.123 0.000 0.955 568 R CB -1.218 29.101 30.300 0.032 0.000 0.851 568 R HN 0.349 nan 8.270 nan 0.000 0.432 569 P HA -0.065 nan 4.420 nan 0.000 0.222 569 P C 1.056 178.455 177.300 0.166 0.000 1.153 569 P CA 1.000 64.212 63.100 0.187 0.000 0.798 569 P CB 0.067 31.959 31.700 0.321 0.000 0.796 570 L N -2.478 118.868 121.223 0.204 0.000 2.027 570 L HA -0.151 4.185 4.340 -0.008 0.000 0.206 570 L C 2.273 179.138 176.870 -0.007 0.000 1.074 570 L CA 1.448 56.321 54.840 0.054 0.000 0.745 570 L CB -0.927 41.133 42.059 0.001 0.000 0.898 570 L HN -0.089 nan 8.230 nan 0.000 0.433 571 F N 0.575 120.540 119.950 0.024 0.000 2.134 571 F HA -0.218 4.305 4.527 -0.007 0.000 0.299 571 F C 2.601 178.390 175.800 -0.018 0.000 1.097 571 F CA 1.461 59.454 58.000 -0.011 0.000 1.264 571 F CB -0.353 38.623 39.000 -0.039 0.000 1.001 571 F HN -0.077 nan 8.300 nan 0.000 0.479 572 K N -0.052 120.453 120.400 0.175 0.000 2.026 572 K HA -0.189 4.127 4.320 -0.008 0.000 0.208 572 K C 1.722 178.367 176.600 0.075 0.000 1.048 572 K CA 1.779 58.121 56.287 0.092 0.000 0.929 572 K CB -0.462 32.068 32.500 0.050 0.000 0.713 572 K HN 0.177 nan 8.250 nan 0.000 0.439 573 D N 1.112 121.542 120.400 0.050 0.000 2.104 573 D HA -0.149 4.486 4.640 -0.008 0.000 0.194 573 D C 1.970 178.316 176.300 0.077 0.000 0.994 573 D CA 1.007 55.022 54.000 0.024 0.000 0.830 573 D CB -0.307 40.470 40.800 -0.039 0.000 0.959 573 D HN 0.092 nan 8.370 nan 0.000 0.452 574 L N 0.419 121.686 121.223 0.072 0.000 2.083 574 L HA -0.154 4.182 4.340 -0.008 0.000 0.209 574 L C 2.426 179.379 176.870 0.138 0.000 1.083 574 L CA 1.134 56.034 54.840 0.099 0.000 0.752 574 L CB -0.371 41.693 42.059 0.008 0.000 0.899 574 L HN -0.006 nan 8.230 nan 0.000 0.433 575 A N -0.195 122.708 122.820 0.138 0.000 1.969 575 A HA -0.072 4.244 4.320 -0.008 0.000 0.218 575 A C 2.445 180.198 177.584 0.281 0.000 1.169 575 A CA 1.482 53.631 52.037 0.187 0.000 0.635 575 A CB -0.536 18.548 19.000 0.139 0.000 0.810 575 A HN 0.385 nan 8.150 nan 0.000 0.445 576 A N -1.630 121.302 122.820 0.187 0.000 2.119 576 A HA 0.240 4.556 4.320 -0.008 0.000 0.216 576 A C 0.677 178.387 177.584 0.210 0.000 1.152 576 A CA 0.207 52.334 52.037 0.150 0.000 0.708 576 A CB -0.298 18.749 19.000 0.079 0.000 0.805 576 A HN 0.448 nan 8.150 nan 0.000 0.460 577 F N 2.432 122.408 119.950 0.044 0.000 2.390 577 F HA 0.306 4.828 4.527 -0.009 0.000 0.361 577 F C 0.877 176.711 175.800 0.056 0.000 1.124 577 F CA -1.919 56.097 58.000 0.027 0.000 1.149 577 F CB 0.603 39.606 39.000 0.005 0.000 1.160 577 F HN 0.330 nan 8.300 nan 0.000 0.501 578 D N 3.882 124.406 120.400 0.206 0.000 2.158 578 D HA -0.234 4.401 4.640 -0.008 0.000 0.197 578 D C 1.343 177.523 176.300 -0.199 0.000 0.995 578 D CA 1.401 55.402 54.000 0.002 0.000 0.846 578 D CB -0.144 40.666 40.800 0.017 0.000 0.941 578 D HN 0.364 nan 8.370 nan 0.000 0.456 579 K N 0.145 120.175 120.400 -0.617 0.000 2.147 579 K HA -0.010 4.305 4.320 -0.008 0.000 0.205 579 K C 2.050 178.352 176.600 -0.496 0.000 1.049 579 K CA 1.348 57.235 56.287 -0.667 0.000 0.936 579 K CB -0.225 31.660 32.500 -1.025 0.000 0.722 579 K HN 0.462 nan 8.250 nan 0.000 0.446 580 S N -0.681 114.716 115.700 -0.505 0.000 2.539 580 S HA 0.017 4.482 4.470 -0.008 0.000 0.221 580 S C 1.651 176.220 174.600 -0.052 0.000 0.987 580 S CA -0.354 57.719 58.200 -0.211 0.000 0.929 580 S CB -0.200 62.922 63.200 -0.131 0.000 0.832 580 S HN 0.285 nan 8.310 nan 0.000 0.492 581 H N 2.468 121.489 119.070 -0.083 0.000 2.319 581 H HA -0.122 4.429 4.556 -0.008 0.000 0.299 581 H C 0.878 176.214 175.328 0.012 0.000 1.092 581 H CA 2.258 58.303 56.048 -0.005 0.000 1.302 581 H CB -0.290 29.472 29.762 -0.001 0.000 1.373 581 H HN 0.337 nan 8.280 nan 0.000 0.497 582 D N 0.320 120.743 120.400 0.039 0.000 2.123 582 D HA -0.133 4.502 4.640 -0.008 0.000 0.200 582 D C 2.349 178.629 176.300 -0.034 0.000 0.976 582 D CA 0.739 54.744 54.000 0.009 0.000 0.831 582 D CB -0.388 40.454 40.800 0.069 0.000 0.974 582 D HN 0.510 nan 8.370 nan 0.000 0.469 583 Q N 0.266 120.052 119.800 -0.023 0.000 2.124 583 Q HA -0.125 4.210 4.340 -0.008 0.000 0.202 583 Q C 2.001 178.020 176.000 0.031 0.000 0.977 583 Q CA 1.413 57.215 55.803 -0.002 0.000 0.850 583 Q CB 0.002 28.729 28.738 -0.018 0.000 0.901 583 Q HN 0.201 nan 8.270 nan 0.000 0.429 584 A N 0.233 123.060 122.820 0.011 0.000 1.877 584 A HA -0.174 4.142 4.320 -0.008 0.000 0.216 584 A C 2.170 179.851 177.584 0.162 0.000 1.186 584 A CA 1.732 53.842 52.037 0.122 0.000 0.620 584 A CB -1.201 17.846 19.000 0.079 0.000 0.822 584 A HN 0.441 nan 8.150 nan 0.000 0.443 585 V N 0.005 119.899 119.914 -0.033 0.000 2.427 585 V HA -0.206 3.909 4.120 -0.008 0.000 0.248 585 V C 2.368 178.520 176.094 0.098 0.000 1.051 585 V CA 2.518 64.823 62.300 0.010 0.000 1.048 585 V CB -0.796 30.971 31.823 -0.094 0.000 0.666 585 V HN 0.638 nan 8.190 nan 0.000 0.456 586 R N -0.172 120.366 120.500 0.065 0.000 2.083 586 R HA -0.165 4.170 4.340 -0.008 0.000 0.237 586 R C 2.335 178.708 176.300 0.121 0.000 1.137 586 R CA 2.461 58.604 56.100 0.072 0.000 0.951 586 R CB -0.803 29.527 30.300 0.049 0.000 0.851 586 R HN 0.623 nan 8.270 nan 0.000 0.434 587 T N 0.145 114.811 114.554 0.187 0.000 2.708 587 T HA -0.203 4.142 4.350 -0.008 0.000 0.266 587 T C 1.365 176.276 174.700 0.353 0.000 1.037 587 T CA 1.578 63.852 62.100 0.289 0.000 1.146 587 T CB -0.518 68.513 68.868 0.272 0.000 0.865 587 T HN 0.419 nan 8.240 nan 0.000 0.435 588 Y N 2.038 122.432 120.300 0.157 0.000 2.128 588 Y HA -0.199 4.346 4.550 -0.007 0.000 0.284 588 Y C 2.510 178.407 175.900 -0.004 0.000 1.154 588 Y CA 1.434 59.481 58.100 -0.089 0.000 1.149 588 Y CB -0.574 37.644 38.460 -0.403 0.000 0.976 588 Y HN 0.243 nan 8.280 nan 0.000 0.505 589 Q N 0.051 119.763 119.800 -0.147 0.000 2.096 589 Q HA -0.235 4.100 4.340 -0.008 0.000 0.204 589 Q C 2.108 177.994 176.000 -0.189 0.000 0.982 589 Q CA 2.099 57.768 55.803 -0.223 0.000 0.850 589 Q CB -0.238 28.473 28.738 -0.045 0.000 0.901 589 Q HN 0.662 nan 8.270 nan 0.000 0.422 590 E N -0.524 119.636 120.200 -0.067 0.000 2.150 590 E HA -0.162 4.183 4.350 -0.008 0.000 0.193 590 E C 1.477 177.972 176.600 -0.175 0.000 0.985 590 E CA 0.878 57.227 56.400 -0.086 0.000 0.814 590 E CB 0.049 29.730 29.700 -0.032 0.000 0.752 590 E HN 0.473 nan 8.360 nan 0.000 0.466 591 H N 0.177 119.181 119.070 -0.110 0.000 2.595 591 H HA 0.037 4.588 4.556 -0.008 0.000 0.265 591 H C 1.867 177.107 175.328 -0.146 0.000 0.953 591 H CA 0.858 56.862 56.048 -0.073 0.000 1.197 591 H CB 0.296 30.076 29.762 0.030 0.000 1.438 591 H HN 0.077 nan 8.280 nan 0.000 0.531 592 K N 0.448 120.705 120.400 -0.238 0.000 2.103 592 K HA -0.055 4.260 4.320 -0.008 0.000 0.207 592 K C 2.133 178.650 176.600 -0.139 0.000 1.048 592 K CA 1.380 57.474 56.287 -0.321 0.000 0.930 592 K CB -0.166 31.898 32.500 -0.727 0.000 0.716 592 K HN 0.163 nan 8.250 nan 0.000 0.444 593 A N 1.584 124.331 122.820 -0.121 0.000 2.019 593 A HA -0.109 4.206 4.320 -0.008 0.000 0.219 593 A C 2.059 179.625 177.584 -0.029 0.000 1.164 593 A CA 1.648 53.643 52.037 -0.070 0.000 0.644 593 A CB -0.474 18.484 19.000 -0.071 0.000 0.805 593 A HN 0.582 nan 8.150 nan 0.000 0.449 594 S N -1.752 113.941 115.700 -0.012 0.000 2.557 594 S HA 0.460 4.925 4.470 -0.008 0.000 0.223 594 S C 0.519 175.166 174.600 0.077 0.000 0.969 594 S CA -0.424 57.796 58.200 0.033 0.000 0.927 594 S CB -0.325 62.891 63.200 0.027 0.000 0.806 594 S HN 0.418 nan 8.310 nan 0.000 0.489 595 M N 2.003 121.645 119.600 0.069 0.000 2.283 595 M HA 0.282 4.758 4.480 -0.008 0.000 0.314 595 M C 0.687 177.044 176.300 0.095 0.000 1.153 595 M CA -0.590 54.776 55.300 0.109 0.000 1.084 595 M CB 0.393 33.058 32.600 0.109 0.000 1.468 595 M HN 0.277 nan 8.290 nan 0.000 0.474 596 H N 3.533 122.629 119.070 0.044 0.000 3.001 596 H HA 0.014 4.565 4.556 -0.008 0.000 0.334 596 H C -1.806 173.510 175.328 -0.019 0.000 1.034 596 H CA -0.520 55.530 56.048 0.004 0.000 1.420 596 H CB 0.837 30.608 29.762 0.015 0.000 1.405 596 H HN 0.361 nan 8.280 nan 0.000 0.593 597 P HA -0.150 nan 4.420 nan 0.000 0.218 597 P C 1.577 178.867 177.300 -0.017 0.000 1.149 597 P CA 0.721 63.723 63.100 -0.163 0.000 0.817 597 P CB 0.400 31.958 31.700 -0.237 0.000 0.785 598 V N 0.318 120.296 119.914 0.107 0.000 2.346 598 V HA -0.153 3.962 4.120 -0.008 0.000 0.244 598 V C 2.632 178.778 176.094 0.087 0.000 1.037 598 V CA 2.436 64.804 62.300 0.113 0.000 1.029 598 V CB -1.876 30.008 31.823 0.102 0.000 0.663 598 V HN 0.153 nan 8.190 nan 0.000 0.454 599 T N 0.801 115.429 114.554 0.125 0.000 2.720 599 T HA -0.204 4.141 4.350 -0.008 0.000 0.268 599 T C 2.073 176.815 174.700 0.071 0.000 1.037 599 T CA 1.716 63.836 62.100 0.033 0.000 1.144 599 T CB -0.470 68.411 68.868 0.021 0.000 0.864 599 T HN 0.554 nan 8.240 nan 0.000 0.444 600 A N 1.961 124.849 122.820 0.113 0.000 1.902 600 A HA -0.063 4.252 4.320 -0.008 0.000 0.217 600 A C 2.302 179.981 177.584 0.158 0.000 1.181 600 A CA 1.635 53.776 52.037 0.174 0.000 0.623 600 A CB -0.687 18.372 19.000 0.099 0.000 0.818 600 A HN 0.392 nan 8.150 nan 0.000 0.443 601 M N -0.208 119.443 119.600 0.085 0.000 2.086 601 M HA -0.097 4.379 4.480 -0.008 0.000 0.261 601 M C 1.987 178.297 176.300 0.016 0.000 1.067 601 M CA 1.827 57.163 55.300 0.060 0.000 1.116 601 M CB -0.806 31.826 32.600 0.053 0.000 1.348 601 M HN 0.422 nan 8.290 nan 0.000 0.407 602 L N -0.699 120.522 121.223 -0.002 0.000 2.072 602 L HA -0.152 4.184 4.340 -0.008 0.000 0.205 602 L C 2.431 179.238 176.870 -0.105 0.000 1.079 602 L CA 0.554 55.374 54.840 -0.033 0.000 0.752 602 L CB -0.742 41.305 42.059 -0.019 0.000 0.906 602 L HN 0.081 nan 8.230 nan 0.000 0.436 603 V N 0.353 120.170 119.914 -0.162 0.000 2.343 603 V HA -0.226 3.889 4.120 -0.008 0.000 0.247 603 V C 2.645 178.354 176.094 -0.641 0.000 1.051 603 V CA 2.039 64.110 62.300 -0.381 0.000 1.036 603 V CB -1.357 30.183 31.823 -0.472 0.000 0.654 603 V HN 0.574 nan 8.190 nan 0.000 0.451 604 G N -0.218 108.219 108.800 -0.606 0.000 2.446 604 G HA2 -0.267 3.688 3.960 -0.008 0.000 0.217 604 G HA3 -0.267 3.688 3.960 -0.008 0.000 0.217 604 G C 1.663 176.421 174.900 -0.236 0.000 1.168 604 G CA 0.972 45.783 45.100 -0.481 0.000 0.771 604 G HN 0.476 nan 8.290 nan 0.000 0.551 605 K N 0.214 120.536 120.400 -0.129 0.000 2.057 605 K HA -0.081 4.235 4.320 -0.008 0.000 0.207 605 K C 2.174 178.728 176.600 -0.078 0.000 1.049 605 K CA 1.315 57.563 56.287 -0.065 0.000 0.931 605 K CB -0.138 32.351 32.500 -0.020 0.000 0.714 605 K HN 0.147 nan 8.250 nan 0.000 0.440 606 D N 0.928 121.259 120.400 -0.114 0.000 2.117 606 D HA -0.128 4.507 4.640 -0.008 0.000 0.197 606 D C 1.692 177.936 176.300 -0.093 0.000 0.987 606 D CA 1.076 55.024 54.000 -0.087 0.000 0.829 606 D CB -0.022 40.722 40.800 -0.093 0.000 0.961 606 D HN 0.159 nan 8.370 nan 0.000 0.460 607 L N -0.384 120.732 121.223 -0.179 0.000 2.591 607 L HA 0.048 4.384 4.340 -0.008 0.000 0.228 607 L C 0.163 176.991 176.870 -0.071 0.000 1.133 607 L CA -0.040 54.711 54.840 -0.149 0.000 0.880 607 L CB 0.004 41.879 42.059 -0.308 0.000 1.033 607 L HN -0.112 nan 8.230 nan 0.000 0.450 608 K N -0.201 120.161 120.400 -0.063 0.000 3.071 608 K HA -0.160 4.155 4.320 -0.008 0.000 0.265 608 K C -0.327 176.269 176.600 -0.006 0.000 1.060 608 K CA 0.949 57.227 56.287 -0.016 0.000 0.767 608 K CB -1.910 30.601 32.500 0.018 0.000 1.241 608 K HN 0.354 nan 8.250 nan 0.000 0.486 609 V N 0.000 119.894 119.914 -0.034 0.000 2.409 609 V HA 0.000 4.115 4.120 -0.008 0.000 0.244 609 V CA 0.000 62.315 62.300 0.026 0.000 1.235 609 V CB 0.000 31.861 31.823 0.063 0.000 1.184 609 V HN 0.000 nan 8.190 nan 0.000 0.556