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 3fue_1_A DATA FIRST_RESID 4 DATA SEQUENCE VDTCSLASPA SVCRTKHLHL RCSVDFTRRT LTGTAALTVQ SQEDNLRSLV DATA SEQUENCE LDTKDLTIEK VVINGQEVKY ALGERQSYKG SPMEISLPIA LSKNQEIVIE DATA SEQUENCE ISFETSPKSS ALQWLTPEQT SGKEHPYLFS QCQAIHCRAI LPCQDTPSVK DATA SEQUENCE LTYTAEVSVP KELVALMSAI RDGETPDPED PSRKIYKFIQ KVPIPCYLIA DATA SEQUENCE LVVGALESRQ IGPRTLVWSE KEQVEKSAYE FSETESMLKI AEDLGGPYVW DATA SEQUENCE GQYDLLVLPP SFPYGGMENP CLTFVTPTLL AGDKSLSNVI AHEISHSWTG DATA SEQUENCE NLVTNKTWDH FWLNEGHTVY LERHICGRLF GEKFRHFNAL GGWGELQNSV DATA SEQUENCE KTFGETHPFT KLVVDLTDID PDVAYSSVPY EKGFALLFYL EQLLGGPEIF DATA SEQUENCE LGFLKAYVEK FSYKSITTDD WKDFLYSYFK DKVDVLNQVD WNAWLYSPGL DATA SEQUENCE PPIKPNYDMT LTNACIALSQ RWITAKEDDL NSFNATDLKD LSSHQLNEFL DATA SEQUENCE AQTLQRAPLP LGHIKRMQEV YNFNAINNSE IRFRWLRLCI QSKWEDAIPL DATA SEQUENCE ALKMATEQGR MKFTRPLFKD LAAFDKSHDQ AVRTYQEHKA SMHPVTAMLV DATA SEQUENCE GKDLKVD VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 4 V HA 0.000 nan 4.120 nan 0.000 0.244 4 V C 0.000 176.121 176.094 0.046 0.000 1.182 4 V CA 0.000 62.323 62.300 0.038 0.000 1.235 4 V CB 0.000 31.847 31.823 0.039 0.000 1.184 5 D N 3.517 123.938 120.400 0.036 0.000 2.380 5 D HA 0.343 4.979 4.640 -0.007 0.000 0.230 5 D C 1.415 177.751 176.300 0.060 0.000 1.154 5 D CA 0.549 54.575 54.000 0.044 0.000 0.859 5 D CB 2.005 42.819 40.800 0.024 0.000 1.045 5 D HN 0.872 nan 8.370 nan 0.000 0.495 6 T N -0.316 114.284 114.554 0.076 0.000 3.113 6 T HA -0.048 4.298 4.350 -0.007 0.000 0.256 6 T C 1.713 176.469 174.700 0.092 0.000 1.131 6 T CA 0.165 62.310 62.100 0.074 0.000 1.074 6 T CB -0.337 68.576 68.868 0.075 0.000 0.944 6 T HN 0.410 nan 8.240 nan 0.000 0.516 7 C N 1.673 121.050 119.300 0.128 0.000 2.697 7 C HA 0.498 4.954 4.460 -0.007 0.000 0.267 7 C C 1.345 176.394 174.990 0.099 0.000 1.278 7 C CA -0.581 58.526 59.018 0.149 0.000 1.708 7 C CB -1.262 26.614 27.740 0.227 0.000 1.860 7 C HN 0.635 nan 8.230 nan 0.000 0.589 8 S N -0.220 115.525 115.700 0.074 0.000 2.532 8 S HA 0.652 5.118 4.470 -0.007 0.000 0.301 8 S C 0.152 174.762 174.600 0.017 0.000 1.083 8 S CA -0.566 57.660 58.200 0.044 0.000 1.025 8 S CB 0.775 64.006 63.200 0.053 0.000 1.056 8 S HN 0.393 nan 8.310 nan 0.000 0.494 9 L N 2.712 123.935 121.223 0.001 0.000 2.640 9 L HA 0.430 4.766 4.340 -0.007 0.000 0.230 9 L C 1.192 178.062 176.870 -0.001 0.000 1.123 9 L CA -0.280 54.556 54.840 -0.007 0.000 0.900 9 L CB -0.460 41.586 42.059 -0.022 0.000 1.146 9 L HN 0.672 nan 8.230 nan 0.000 0.484 10 A N 0.121 122.943 122.820 0.003 0.000 2.313 10 A HA 0.406 4.722 4.320 -0.007 0.000 0.261 10 A C 0.611 178.199 177.584 0.006 0.000 1.090 10 A CA -0.180 51.858 52.037 0.002 0.000 0.807 10 A CB 0.272 19.273 19.000 0.001 0.000 1.055 10 A HN 0.185 nan 8.150 nan 0.000 0.492 11 S N 2.511 118.215 115.700 0.006 0.000 2.546 11 S HA 0.282 4.748 4.470 -0.007 0.000 0.290 11 S C -2.017 172.588 174.600 0.008 0.000 1.290 11 S CA -0.398 57.806 58.200 0.008 0.000 1.069 11 S CB -0.142 63.063 63.200 0.008 0.000 0.846 11 S HN 0.636 nan 8.310 nan 0.000 0.495 12 P HA 0.270 nan 4.420 nan 0.000 0.276 12 P C 0.362 177.666 177.300 0.007 0.000 1.261 12 P CA -0.530 62.575 63.100 0.009 0.000 0.800 12 P CB 0.566 32.272 31.700 0.011 0.000 1.066 13 A N 1.075 123.898 122.820 0.005 0.000 2.076 13 A HA -0.160 4.156 4.320 -0.007 0.000 0.220 13 A C 2.031 179.618 177.584 0.005 0.000 1.160 13 A CA 2.075 54.114 52.037 0.004 0.000 0.653 13 A CB -1.767 17.233 19.000 -0.000 0.000 0.801 13 A HN 0.646 nan 8.150 nan 0.000 0.455 14 S N -1.131 114.573 115.700 0.006 0.000 2.507 14 S HA 0.006 4.472 4.470 -0.007 0.000 0.235 14 S C 1.418 176.022 174.600 0.007 0.000 0.988 14 S CA 1.183 59.387 58.200 0.007 0.000 0.944 14 S CB -0.160 63.045 63.200 0.008 0.000 0.762 14 S HN 0.247 nan 8.310 nan 0.000 0.526 15 V N 0.633 120.552 119.914 0.007 0.000 2.743 15 V HA 0.263 4.379 4.120 -0.007 0.000 0.237 15 V C 1.032 177.130 176.094 0.008 0.000 1.113 15 V CA 0.746 63.051 62.300 0.008 0.000 1.141 15 V CB 0.320 32.148 31.823 0.008 0.000 0.873 15 V HN 0.890 nan 8.190 nan 0.000 0.486 16 C N 0.964 120.268 119.300 0.007 0.000 3.170 16 C HA 0.829 5.285 4.460 -0.007 0.000 0.319 16 C C -1.100 173.894 174.990 0.008 0.000 1.260 16 C CA -1.124 57.899 59.018 0.008 0.000 1.374 16 C CB 1.900 29.645 27.740 0.009 0.000 1.739 16 C HN 0.564 nan 8.230 nan 0.000 0.479 17 R N 0.808 121.313 120.500 0.009 0.000 2.686 17 R HA 0.660 4.996 4.340 -0.007 0.000 0.283 17 R C -1.050 175.260 176.300 0.015 0.000 0.978 17 R CA -0.306 55.801 56.100 0.010 0.000 0.897 17 R CB 1.015 31.321 30.300 0.009 0.000 1.192 17 R HN 0.764 nan 8.270 nan 0.000 0.457 18 T N 3.087 117.651 114.554 0.016 0.000 2.834 18 T HA 0.139 4.485 4.350 -0.007 0.000 0.298 18 T C 0.831 175.554 174.700 0.039 0.000 0.966 18 T CA -0.438 61.677 62.100 0.025 0.000 1.141 18 T CB 0.810 69.686 68.868 0.013 0.000 0.905 18 T HN 0.346 nan 8.240 nan 0.000 0.535 19 K N 1.492 121.929 120.400 0.062 0.000 2.335 19 K HA 0.158 4.474 4.320 -0.007 0.000 0.195 19 K C 0.456 177.151 176.600 0.158 0.000 1.058 19 K CA 0.544 56.879 56.287 0.080 0.000 0.988 19 K CB 0.218 32.756 32.500 0.063 0.000 0.880 19 K HN 0.751 nan 8.250 nan 0.000 0.513 20 H N -1.035 118.060 119.070 0.041 0.000 3.046 20 H HA 0.484 5.036 4.556 -0.007 0.000 0.363 20 H C -2.018 173.362 175.328 0.086 0.000 1.203 20 H CA -0.973 55.118 56.048 0.072 0.000 1.169 20 H CB 1.441 31.242 29.762 0.065 0.000 1.851 20 H HN -0.075 nan 8.280 nan 0.000 0.546 21 L N 4.305 125.323 121.223 -0.342 0.000 2.349 21 L HA 0.382 4.718 4.340 -0.007 0.000 0.278 21 L C -1.585 175.175 176.870 -0.183 0.000 0.996 21 L CA -0.373 54.368 54.840 -0.165 0.000 0.825 21 L CB 1.285 43.255 42.059 -0.147 0.000 1.243 21 L HN 0.802 nan 8.230 nan 0.000 0.412 22 H N 5.918 124.992 119.070 0.007 0.000 2.581 22 H HA 0.382 4.934 4.556 -0.007 0.000 0.308 22 H C -1.590 173.794 175.328 0.093 0.000 1.040 22 H CA -0.707 55.403 56.048 0.102 0.000 1.231 22 H CB 1.708 31.584 29.762 0.191 0.000 1.396 22 H HN 0.667 nan 8.280 nan 0.000 0.467 23 L N 6.491 127.504 121.223 -0.351 0.000 2.272 23 L HA 0.393 4.729 4.340 -0.007 0.000 0.289 23 L C -0.634 176.089 176.870 -0.245 0.000 1.032 23 L CA -0.338 54.397 54.840 -0.176 0.000 0.810 23 L CB 0.775 42.770 42.059 -0.107 0.000 1.205 23 L HN 0.584 nan 8.230 nan 0.000 0.422 24 R N 5.178 125.636 120.500 -0.069 0.000 2.360 24 R HA 0.687 5.023 4.340 -0.007 0.000 0.318 24 R C -1.080 175.219 176.300 -0.001 0.000 0.950 24 R CA -0.479 55.616 56.100 -0.008 0.000 0.837 24 R CB 1.124 31.469 30.300 0.075 0.000 1.165 24 R HN 0.920 nan 8.270 nan 0.000 0.458 25 C N -0.774 118.527 119.300 0.002 0.000 3.318 25 C HA 0.782 5.238 4.460 -0.007 0.000 0.322 25 C C -0.571 174.413 174.990 -0.010 0.000 1.398 25 C CA -0.983 58.011 59.018 -0.039 0.000 1.339 25 C CB 1.911 29.639 27.740 -0.021 0.000 1.668 25 C HN 0.661 nan 8.230 nan 0.000 0.462 26 S N 0.239 115.918 115.700 -0.035 0.000 2.557 26 S HA 0.727 5.193 4.470 -0.007 0.000 0.291 26 S C -1.051 173.544 174.600 -0.008 0.000 1.116 26 S CA -0.322 57.876 58.200 -0.004 0.000 0.992 26 S CB 1.299 64.492 63.200 -0.013 0.000 1.028 26 S HN 1.050 nan 8.310 nan 0.000 0.484 27 V N 4.602 124.520 119.914 0.008 0.000 2.406 27 V HA 0.395 4.511 4.120 -0.007 0.000 0.272 27 V C -0.187 175.874 176.094 -0.056 0.000 1.043 27 V CA -0.571 61.711 62.300 -0.030 0.000 0.915 27 V CB 1.369 33.114 31.823 -0.130 0.000 0.988 27 V HN 0.851 nan 8.190 nan 0.000 0.466 28 D N 3.754 124.104 120.400 -0.083 0.000 2.460 28 D HA 0.324 4.960 4.640 -0.007 0.000 0.232 28 D C 0.425 176.598 176.300 -0.211 0.000 1.079 28 D CA -0.436 53.505 54.000 -0.097 0.000 0.864 28 D CB 1.094 41.835 40.800 -0.097 0.000 1.048 28 D HN 0.336 nan 8.370 nan 0.000 0.523 29 F N 1.204 121.185 119.950 0.052 0.000 2.325 29 F HA -0.075 4.448 4.527 -0.007 0.000 0.299 29 F C 2.467 178.200 175.800 -0.111 0.000 1.090 29 F CA 0.726 58.746 58.000 0.034 0.000 1.392 29 F CB -0.012 39.091 39.000 0.173 0.000 1.053 29 F HN 0.311 nan 8.300 nan 0.000 0.521 30 T N -0.376 114.218 114.554 0.065 0.000 2.821 30 T HA -0.123 4.223 4.350 -0.007 0.000 0.267 30 T C 1.876 176.508 174.700 -0.113 0.000 1.046 30 T CA 1.233 63.329 62.100 -0.006 0.000 1.139 30 T CB -0.141 68.730 68.868 0.005 0.000 0.871 30 T HN 0.225 nan 8.240 nan 0.000 0.454 31 R N 0.233 120.618 120.500 -0.191 0.000 2.334 31 R HA 0.235 4.571 4.340 -0.007 0.000 0.212 31 R C 0.065 176.093 176.300 -0.453 0.000 0.897 31 R CA -0.181 55.772 56.100 -0.245 0.000 1.056 31 R CB 0.347 30.537 30.300 -0.183 0.000 1.046 31 R HN 0.181 nan 8.270 nan 0.000 0.513 32 R N 1.204 121.243 120.500 -0.767 0.000 3.322 32 R HA -0.145 4.191 4.340 -0.007 0.000 0.253 32 R C -0.600 174.939 176.300 -1.269 0.000 0.987 32 R CA 1.315 56.355 56.100 -1.766 0.000 0.666 32 R CB -2.794 26.529 30.300 -1.627 0.000 1.072 32 R HN 0.379 nan 8.270 nan 0.000 0.447 33 T N -2.700 111.463 114.554 -0.653 0.000 2.908 33 T HA 0.702 5.048 4.350 -0.007 0.000 0.290 33 T C -0.165 174.572 174.700 0.060 0.000 1.034 33 T CA -1.207 60.794 62.100 -0.164 0.000 1.010 33 T CB 2.221 71.009 68.868 -0.134 0.000 1.068 33 T HN 0.060 nan 8.240 nan 0.000 0.481 34 L N 1.914 123.229 121.223 0.153 0.000 2.309 34 L HA 0.664 5.000 4.340 -0.007 0.000 0.282 34 L C 0.272 177.097 176.870 -0.074 0.000 1.036 34 L CA 0.005 54.892 54.840 0.078 0.000 0.806 34 L CB 1.821 43.965 42.059 0.142 0.000 1.220 34 L HN 0.959 nan 8.230 nan 0.000 0.429 35 T N 1.990 116.435 114.554 -0.181 0.000 2.881 35 T HA 0.886 5.232 4.350 -0.007 0.000 0.290 35 T C 0.033 174.471 174.700 -0.436 0.000 1.000 35 T CA -0.299 61.597 62.100 -0.340 0.000 0.978 35 T CB 1.856 70.605 68.868 -0.197 0.000 0.997 35 T HN 0.896 nan 8.240 nan 0.000 0.443 36 G N 1.669 110.017 108.800 -0.754 0.000 2.452 36 G HA2 0.510 4.466 3.960 -0.007 0.000 0.224 36 G HA3 0.510 4.466 3.960 -0.007 0.000 0.224 36 G C -1.042 173.582 174.900 -0.460 0.000 1.208 36 G CA -0.160 44.650 45.100 -0.483 0.000 0.946 36 G HN 0.956 nan 8.290 nan 0.000 0.481 37 T N -1.931 112.573 114.554 -0.084 0.000 2.863 37 T HA 0.805 5.151 4.350 -0.007 0.000 0.285 37 T C -0.315 174.573 174.700 0.312 0.000 1.009 37 T CA 0.227 62.412 62.100 0.141 0.000 0.989 37 T CB 1.917 70.842 68.868 0.095 0.000 1.004 37 T HN 1.975 nan 8.240 nan 0.000 0.455 38 A N 1.942 124.965 122.820 0.338 0.000 2.285 38 A HA 0.793 5.109 4.320 -0.007 0.000 0.310 38 A C 0.243 177.889 177.584 0.103 0.000 1.266 38 A CA -0.920 51.209 52.037 0.154 0.000 0.832 38 A CB 0.184 19.168 19.000 -0.026 0.000 1.163 38 A HN 1.390 nan 8.150 nan 0.000 0.499 39 A N 3.866 126.761 122.820 0.124 0.000 2.366 39 A HA 0.608 4.924 4.320 -0.007 0.000 0.322 39 A C -0.301 177.348 177.584 0.108 0.000 1.397 39 A CA -0.294 51.819 52.037 0.126 0.000 0.984 39 A CB -0.279 18.830 19.000 0.183 0.000 1.149 39 A HN 0.803 nan 8.150 nan 0.000 0.540 40 L N 2.658 123.919 121.223 0.064 0.000 2.265 40 L HA 0.308 4.644 4.340 -0.007 0.000 0.288 40 L C 0.219 177.133 176.870 0.073 0.000 1.058 40 L CA -0.314 54.559 54.840 0.055 0.000 0.809 40 L CB 1.266 43.334 42.059 0.015 0.000 1.179 40 L HN 0.547 nan 8.230 nan 0.000 0.429 41 T N 3.254 117.872 114.554 0.108 0.000 2.727 41 T HA 0.327 4.673 4.350 -0.007 0.000 0.295 41 T C 0.093 174.830 174.700 0.061 0.000 0.915 41 T CA -0.260 61.893 62.100 0.088 0.000 1.066 41 T CB 0.839 69.774 68.868 0.112 0.000 0.891 41 T HN 0.207 nan 8.240 nan 0.000 0.516 42 V N 4.502 124.440 119.914 0.039 0.000 2.459 42 V HA 0.413 4.529 4.120 -0.007 0.000 0.295 42 V C 0.016 176.122 176.094 0.020 0.000 1.029 42 V CA -0.862 61.454 62.300 0.027 0.000 0.874 42 V CB 1.801 33.636 31.823 0.020 0.000 0.985 42 V HN 0.776 nan 8.190 nan 0.000 0.438 43 Q N 2.859 122.669 119.800 0.017 0.000 2.348 43 Q HA 0.434 4.769 4.340 -0.007 0.000 0.265 43 Q C -0.103 175.903 176.000 0.009 0.000 0.998 43 Q CA -0.222 55.587 55.803 0.011 0.000 0.831 43 Q CB 1.652 30.395 28.738 0.008 0.000 1.251 43 Q HN 0.817 nan 8.270 nan 0.000 0.456 44 S N 2.845 118.549 115.700 0.008 0.000 2.572 44 S HA 0.050 4.516 4.470 -0.007 0.000 0.279 44 S C 0.432 175.036 174.600 0.005 0.000 1.341 44 S CA 0.008 58.212 58.200 0.007 0.000 1.043 44 S CB 0.749 63.953 63.200 0.007 0.000 0.887 44 S HN 0.735 nan 8.310 nan 0.000 0.516 45 Q N 1.897 121.700 119.800 0.006 0.000 2.219 45 Q HA 0.393 4.729 4.340 -0.007 0.000 0.209 45 Q C -0.342 175.661 176.000 0.005 0.000 0.854 45 Q CA 0.267 56.072 55.803 0.005 0.000 0.960 45 Q CB 0.515 29.256 28.738 0.005 0.000 1.116 45 Q HN 0.735 nan 8.270 nan 0.000 0.500 46 E N 0.112 120.315 120.200 0.005 0.000 2.367 46 E HA 0.224 4.570 4.350 -0.007 0.000 0.273 46 E C -1.498 175.105 176.600 0.005 0.000 0.903 46 E CA -0.636 55.767 56.400 0.005 0.000 0.764 46 E CB 1.807 31.511 29.700 0.006 0.000 1.252 46 E HN -0.090 nan 8.360 nan 0.000 0.446 47 D N 0.798 121.201 120.400 0.005 0.000 2.372 47 D HA 0.052 4.688 4.640 -0.007 0.000 0.243 47 D C -0.027 176.276 176.300 0.005 0.000 1.121 47 D CA 0.478 54.481 54.000 0.004 0.000 0.898 47 D CB 0.437 41.239 40.800 0.004 0.000 1.202 47 D HN 0.448 nan 8.370 nan 0.000 0.428 48 N N 1.585 120.288 118.700 0.005 0.000 2.727 48 N HA -0.214 4.522 4.740 -0.007 0.000 0.249 48 N C -1.236 174.278 175.510 0.007 0.000 1.048 48 N CA 0.162 53.215 53.050 0.006 0.000 0.714 48 N CB -1.182 37.309 38.487 0.005 0.000 0.959 48 N HN 0.403 nan 8.380 nan 0.000 0.544 49 L N 0.489 121.716 121.223 0.008 0.000 2.360 49 L HA 0.296 4.632 4.340 -0.007 0.000 0.276 49 L C 1.314 178.191 176.870 0.011 0.000 1.121 49 L CA 0.523 55.368 54.840 0.009 0.000 0.845 49 L CB 0.637 42.702 42.059 0.009 0.000 1.143 49 L HN 0.242 nan 8.230 nan 0.000 0.452 50 R N 1.590 122.098 120.500 0.012 0.000 2.394 50 R HA 0.281 4.617 4.340 -0.007 0.000 0.220 50 R C -0.377 175.934 176.300 0.018 0.000 0.887 50 R CA 0.524 56.633 56.100 0.014 0.000 1.034 50 R CB 0.507 30.814 30.300 0.013 0.000 1.179 50 R HN 0.788 nan 8.270 nan 0.000 0.561 51 S N 0.637 116.347 115.700 0.018 0.000 2.556 51 S HA 0.667 5.133 4.470 -0.007 0.000 0.271 51 S C -1.110 173.502 174.600 0.020 0.000 1.135 51 S CA -1.041 57.172 58.200 0.022 0.000 0.858 51 S CB 2.151 65.365 63.200 0.024 0.000 1.114 51 S HN 0.044 nan 8.310 nan 0.000 0.468 52 L N -0.572 120.664 121.223 0.022 0.000 2.359 52 L HA 0.935 5.271 4.340 -0.007 0.000 0.256 52 L C -1.415 175.466 176.870 0.018 0.000 1.026 52 L CA -1.111 53.739 54.840 0.017 0.000 0.828 52 L CB 0.669 42.735 42.059 0.012 0.000 1.406 52 L HN 0.600 nan 8.230 nan 0.000 0.413 53 V N 2.533 122.454 119.914 0.012 0.000 2.448 53 V HA 0.582 4.698 4.120 -0.007 0.000 0.295 53 V C 0.226 176.321 176.094 0.000 0.000 1.025 53 V CA -0.425 61.882 62.300 0.011 0.000 0.859 53 V CB 1.726 33.556 31.823 0.011 0.000 0.988 53 V HN 0.682 nan 8.190 nan 0.000 0.431 54 L N 2.670 123.889 121.223 -0.006 0.000 2.322 54 L HA 0.622 4.958 4.340 -0.007 0.000 0.269 54 L C -0.220 176.636 176.870 -0.024 0.000 1.012 54 L CA -0.857 53.970 54.840 -0.022 0.000 0.815 54 L CB 1.731 43.764 42.059 -0.042 0.000 1.295 54 L HN 0.513 nan 8.230 nan 0.000 0.438 55 D N 1.153 121.536 120.400 -0.029 0.000 2.345 55 D HA 0.355 4.991 4.640 -0.007 0.000 0.247 55 D C -0.047 176.224 176.300 -0.049 0.000 1.108 55 D CA 0.359 54.341 54.000 -0.031 0.000 0.894 55 D CB 1.744 42.531 40.800 -0.022 0.000 1.203 55 D HN 0.650 nan 8.370 nan 0.000 0.430 56 T N -1.249 113.281 114.554 -0.040 0.000 2.843 56 T HA 0.599 4.945 4.350 -0.007 0.000 0.302 56 T C -0.835 173.851 174.700 -0.024 0.000 1.232 56 T CA -1.054 61.019 62.100 -0.045 0.000 1.009 56 T CB 2.610 71.455 68.868 -0.038 0.000 1.254 56 T HN 0.296 nan 8.240 nan 0.000 0.504 57 K N 0.809 121.202 120.400 -0.012 0.000 2.651 57 K HA 0.322 4.638 4.320 -0.007 0.000 0.259 57 K C -1.115 175.499 176.600 0.023 0.000 1.017 57 K CA -0.440 55.853 56.287 0.009 0.000 0.897 57 K CB 0.756 33.270 32.500 0.023 0.000 1.262 57 K HN 0.810 nan 8.250 nan 0.000 0.460 58 D N 2.665 123.081 120.400 0.026 0.000 2.772 58 D HA -0.204 4.432 4.640 -0.007 0.000 0.233 58 D C -0.523 175.805 176.300 0.045 0.000 1.143 58 D CA 1.071 55.091 54.000 0.034 0.000 0.700 58 D CB -0.578 40.244 40.800 0.036 0.000 1.076 58 D HN 0.432 nan 8.370 nan 0.000 0.430 59 L N 0.321 121.570 121.223 0.044 0.000 2.309 59 L HA 0.332 4.668 4.340 -0.007 0.000 0.282 59 L C 0.833 177.750 176.870 0.079 0.000 1.036 59 L CA -0.399 54.485 54.840 0.073 0.000 0.806 59 L CB 1.799 43.884 42.059 0.043 0.000 1.220 59 L HN -0.213 nan 8.230 nan 0.000 0.429 60 T N 4.003 118.617 114.554 0.099 0.000 2.733 60 T HA 0.427 4.773 4.350 -0.007 0.000 0.294 60 T C 0.120 174.883 174.700 0.104 0.000 0.956 60 T CA -0.411 61.739 62.100 0.084 0.000 0.987 60 T CB 0.723 69.625 68.868 0.057 0.000 0.920 60 T HN 0.164 nan 8.240 nan 0.000 0.470 61 I N 3.441 124.069 120.570 0.096 0.000 2.342 61 I HA 0.234 4.400 4.170 -0.007 0.000 0.291 61 I C 1.403 177.569 176.117 0.082 0.000 1.010 61 I CA -0.330 61.005 61.300 0.058 0.000 1.308 61 I CB 1.166 39.131 38.000 -0.058 0.000 1.400 61 I HN 0.799 nan 8.210 nan 0.000 0.488 62 E N 6.861 127.091 120.200 0.050 0.000 2.030 62 E HA -0.016 4.330 4.350 -0.007 0.000 0.189 62 E C 0.203 176.859 176.600 0.093 0.000 0.974 62 E CA 0.877 57.315 56.400 0.063 0.000 0.807 62 E CB 0.591 30.305 29.700 0.023 0.000 0.771 62 E HN 0.706 nan 8.360 nan 0.000 0.451 63 K N -1.355 119.058 120.400 0.021 0.000 2.615 63 K HA 0.447 4.763 4.320 -0.007 0.000 0.291 63 K C -1.641 174.910 176.600 -0.082 0.000 1.017 63 K CA -0.928 55.387 56.287 0.047 0.000 0.882 63 K CB 1.988 34.535 32.500 0.079 0.000 1.522 63 K HN -0.074 nan 8.250 nan 0.000 0.412 64 V N 1.297 121.189 119.914 -0.036 0.000 2.531 64 V HA 0.441 4.557 4.120 -0.007 0.000 0.301 64 V C -1.032 175.078 176.094 0.026 0.000 1.034 64 V CA -0.833 61.435 62.300 -0.053 0.000 0.865 64 V CB 1.714 33.472 31.823 -0.110 0.000 0.995 64 V HN 0.568 nan 8.190 nan 0.000 0.424 65 V N 6.410 126.337 119.914 0.021 0.000 2.409 65 V HA 0.574 4.690 4.120 -0.007 0.000 0.291 65 V C -0.380 175.732 176.094 0.030 0.000 1.020 65 V CA -0.317 62.003 62.300 0.032 0.000 0.848 65 V CB 1.726 33.568 31.823 0.031 0.000 0.990 65 V HN 0.707 nan 8.190 nan 0.000 0.430 66 I N 4.452 125.041 120.570 0.031 0.000 2.498 66 I HA 0.475 4.641 4.170 -0.007 0.000 0.290 66 I C -0.011 176.120 176.117 0.024 0.000 1.032 66 I CA -0.790 60.526 61.300 0.027 0.000 1.073 66 I CB 2.078 40.094 38.000 0.027 0.000 1.251 66 I HN 0.629 nan 8.210 nan 0.000 0.426 67 N N 4.634 123.345 118.700 0.020 0.000 2.716 67 N HA -0.208 4.528 4.740 -0.007 0.000 0.250 67 N C 0.906 176.425 175.510 0.016 0.000 1.033 67 N CA 1.280 54.340 53.050 0.016 0.000 0.727 67 N CB -1.092 37.403 38.487 0.014 0.000 0.950 67 N HN 1.196 nan 8.380 nan 0.000 0.541 68 G N -1.400 107.411 108.800 0.018 0.000 2.153 68 G HA2 -0.328 3.628 3.960 -0.007 0.000 0.252 68 G HA3 -0.328 3.628 3.960 -0.007 0.000 0.252 68 G C -0.260 174.653 174.900 0.021 0.000 0.994 68 G CA 0.638 45.749 45.100 0.018 0.000 0.698 68 G HN 0.516 nan 8.290 nan 0.000 0.521 69 Q N 0.157 119.972 119.800 0.025 0.000 2.375 69 Q HA 0.390 4.726 4.340 -0.007 0.000 0.271 69 Q C -0.085 175.939 176.000 0.040 0.000 1.074 69 Q CA -0.670 55.150 55.803 0.029 0.000 0.808 69 Q CB 1.544 30.298 28.738 0.026 0.000 1.327 69 Q HN 0.642 nan 8.270 nan 0.000 0.441 70 E N 1.243 121.470 120.200 0.046 0.000 2.415 70 E HA 0.224 4.570 4.350 -0.007 0.000 0.263 70 E C 0.202 176.848 176.600 0.077 0.000 0.995 70 E CA -0.098 56.343 56.400 0.067 0.000 0.915 70 E CB 0.658 30.401 29.700 0.072 0.000 0.951 70 E HN 0.393 nan 8.360 nan 0.000 0.449 71 V N -0.152 119.826 119.914 0.107 0.000 3.046 71 V HA 0.466 4.582 4.120 -0.007 0.000 0.316 71 V C -0.308 175.888 176.094 0.170 0.000 1.104 71 V CA -1.297 61.067 62.300 0.106 0.000 1.006 71 V CB 1.727 33.601 31.823 0.085 0.000 1.058 71 V HN 0.481 nan 8.190 nan 0.000 0.440 72 K N 1.621 122.089 120.400 0.113 0.000 2.295 72 K HA 0.555 4.871 4.320 -0.007 0.000 0.270 72 K C -1.021 175.684 176.600 0.176 0.000 1.011 72 K CA 0.137 56.470 56.287 0.076 0.000 0.953 72 K CB 0.710 33.218 32.500 0.013 0.000 0.956 72 K HN 0.897 nan 8.250 nan 0.000 0.477 73 Y N -1.976 118.330 120.300 0.010 0.000 2.702 73 Y HA 0.641 5.187 4.550 -0.007 0.000 0.336 73 Y C -1.890 174.015 175.900 0.008 0.000 1.203 73 Y CA -1.416 56.690 58.100 0.009 0.000 1.072 73 Y CB 0.977 39.445 38.460 0.013 0.000 1.327 73 Y HN 0.538 nan 8.280 nan 0.000 0.456 74 A N 2.067 124.973 122.820 0.144 0.000 2.549 74 A HA 0.744 5.060 4.320 -0.007 0.000 0.297 74 A C -2.186 175.478 177.584 0.133 0.000 1.061 74 A CA -0.922 51.139 52.037 0.039 0.000 0.690 74 A CB 1.491 20.478 19.000 -0.022 0.000 1.287 74 A HN 0.821 nan 8.150 nan 0.000 0.402 75 L N 2.399 123.684 121.223 0.104 0.000 2.264 75 L HA 0.564 4.900 4.340 -0.007 0.000 0.289 75 L C 1.185 178.078 176.870 0.038 0.000 1.044 75 L CA -0.443 54.447 54.840 0.084 0.000 0.807 75 L CB 1.496 43.610 42.059 0.091 0.000 1.192 75 L HN 0.933 nan 8.230 nan 0.000 0.425 76 G N 1.834 110.650 108.800 0.026 0.000 2.653 76 G HA2 0.110 4.066 3.960 -0.007 0.000 0.265 76 G HA3 0.110 4.066 3.960 -0.007 0.000 0.265 76 G C -0.317 174.585 174.900 0.004 0.000 1.237 76 G CA -0.452 44.654 45.100 0.010 0.000 0.946 76 G HN 0.675 nan 8.290 nan 0.000 0.522 77 E N -0.674 119.524 120.200 -0.003 0.000 2.414 77 E HA 0.126 4.472 4.350 -0.007 0.000 0.263 77 E C 0.772 177.363 176.600 -0.016 0.000 1.000 77 E CA -0.380 56.016 56.400 -0.007 0.000 0.914 77 E CB 0.456 30.151 29.700 -0.009 0.000 0.948 77 E HN 0.390 nan 8.360 nan 0.000 0.444 78 R N 2.920 123.411 120.500 -0.015 0.000 2.538 78 R HA -0.088 4.248 4.340 -0.007 0.000 0.282 78 R C -0.238 176.033 176.300 -0.048 0.000 1.009 78 R CA 0.849 56.932 56.100 -0.027 0.000 1.063 78 R CB 0.381 30.671 30.300 -0.016 0.000 0.945 78 R HN 0.572 nan 8.270 nan 0.000 0.414 79 Q N 3.385 123.136 119.800 -0.082 0.000 2.715 79 Q HA 0.147 4.483 4.340 -0.007 0.000 0.399 79 Q C -0.282 175.590 176.000 -0.213 0.000 1.017 79 Q CA -0.194 55.532 55.803 -0.129 0.000 1.077 79 Q CB 0.949 29.602 28.738 -0.141 0.000 1.350 79 Q HN 0.970 nan 8.270 nan 0.000 0.421 80 S N 0.108 115.730 115.700 -0.130 0.000 3.820 80 S HA -0.333 4.133 4.470 -0.007 0.000 0.628 80 S C 0.780 175.313 174.600 -0.111 0.000 2.302 80 S CA 1.459 59.598 58.200 -0.102 0.000 3.868 80 S CB -1.223 61.897 63.200 -0.134 0.000 0.241 80 S HN 0.796 nan 8.310 nan 0.000 0.946 81 Y N 1.201 121.503 120.300 0.004 0.000 2.574 81 Y HA 0.331 4.874 4.550 -0.011 0.000 0.294 81 Y C 1.852 177.734 175.900 -0.029 0.000 1.142 81 Y CA 1.258 59.354 58.100 -0.006 0.000 1.314 81 Y CB -0.467 37.985 38.460 -0.014 0.000 0.991 81 Y HN 0.398 nan 8.280 nan 0.000 0.555 82 K N 1.065 121.144 120.400 -0.534 0.000 2.439 82 K HA 0.195 4.511 4.320 -0.007 0.000 0.197 82 K C 1.405 177.931 176.600 -0.123 0.000 1.041 82 K CA 0.530 56.655 56.287 -0.269 0.000 0.970 82 K CB -0.294 32.008 32.500 -0.330 0.000 0.773 82 K HN 0.623 nan 8.250 nan 0.000 0.479 83 G N 0.819 109.559 108.800 -0.100 0.000 2.525 83 G HA2 -0.244 3.712 3.960 -0.007 0.000 0.248 83 G HA3 -0.244 3.712 3.960 -0.007 0.000 0.248 83 G C -0.692 174.178 174.900 -0.050 0.000 1.238 83 G CA -0.323 44.748 45.100 -0.048 0.000 0.926 83 G HN 0.198 nan 8.290 nan 0.000 0.574 84 S N 2.827 118.511 115.700 -0.028 0.000 2.605 84 S HA 0.687 5.153 4.470 -0.007 0.000 0.308 84 S C -2.645 171.949 174.600 -0.010 0.000 1.113 84 S CA -0.633 57.556 58.200 -0.017 0.000 1.049 84 S CB 2.787 65.987 63.200 0.000 0.000 1.001 84 S HN 0.750 nan 8.310 nan 0.000 0.480 85 P HA 0.153 nan 4.420 nan 0.000 0.271 85 P C -0.937 176.373 177.300 0.018 0.000 1.216 85 P CA -0.331 62.768 63.100 -0.002 0.000 0.776 85 P CB 0.500 32.199 31.700 -0.002 0.000 0.881 86 M N 2.537 122.148 119.600 0.019 0.000 2.044 86 M HA 0.224 4.700 4.480 -0.007 0.000 0.333 86 M C -0.063 176.267 176.300 0.051 0.000 1.004 86 M CA -0.456 54.872 55.300 0.046 0.000 0.954 86 M CB 0.660 33.270 32.600 0.016 0.000 1.468 86 M HN 0.297 nan 8.290 nan 0.000 0.414 87 E N 5.141 125.386 120.200 0.076 0.000 2.194 87 E HA 0.354 4.700 4.350 -0.007 0.000 0.284 87 E C -1.329 175.335 176.600 0.107 0.000 1.035 87 E CA -0.223 56.218 56.400 0.069 0.000 0.836 87 E CB 0.928 30.659 29.700 0.051 0.000 1.070 87 E HN 0.695 nan 8.360 nan 0.000 0.401 88 I N 3.019 123.637 120.570 0.080 0.000 2.378 88 I HA 0.132 4.298 4.170 -0.007 0.000 0.291 88 I C -0.130 176.030 176.117 0.071 0.000 0.992 88 I CA -0.553 60.805 61.300 0.096 0.000 1.154 88 I CB 1.979 40.012 38.000 0.055 0.000 1.315 88 I HN 0.326 nan 8.210 nan 0.000 0.448 89 S N 7.095 122.844 115.700 0.081 0.000 2.422 89 S HA 0.391 4.857 4.470 -0.007 0.000 0.283 89 S C 0.088 174.716 174.600 0.047 0.000 1.163 89 S CA -0.576 57.656 58.200 0.054 0.000 1.054 89 S CB 0.067 63.296 63.200 0.048 0.000 0.967 89 S HN 0.319 nan 8.310 nan 0.000 0.499 90 L N 6.002 127.246 121.223 0.035 0.000 2.426 90 L HA 0.188 4.524 4.340 -0.007 0.000 0.271 90 L C -0.881 176.005 176.870 0.027 0.000 1.169 90 L CA -1.428 53.429 54.840 0.029 0.000 0.836 90 L CB 0.188 42.261 42.059 0.023 0.000 1.112 90 L HN 0.435 nan 8.230 nan 0.000 0.465 91 P HA 0.046 nan 4.420 nan 0.000 0.222 91 P C 0.178 177.488 177.300 0.017 0.000 1.153 91 P CA 1.157 64.270 63.100 0.022 0.000 0.798 91 P CB 0.627 32.341 31.700 0.023 0.000 0.796 92 I N -0.688 119.891 120.570 0.015 0.000 2.569 92 I HA 0.412 4.578 4.170 -0.007 0.000 0.290 92 I C -0.085 176.039 176.117 0.012 0.000 1.088 92 I CA -1.562 59.745 61.300 0.012 0.000 1.047 92 I CB 2.236 40.242 38.000 0.010 0.000 1.237 92 I HN -0.199 nan 8.210 nan 0.000 0.421 93 A N 7.090 129.916 122.820 0.010 0.000 2.531 93 A HA 0.476 4.792 4.320 -0.007 0.000 0.236 93 A C -0.406 177.182 177.584 0.008 0.000 1.062 93 A CA 0.285 52.327 52.037 0.009 0.000 0.760 93 A CB 0.155 19.160 19.000 0.008 0.000 0.995 93 A HN 0.665 nan 8.150 nan 0.000 0.501 94 L N 2.343 123.571 121.223 0.008 0.000 2.329 94 L HA 0.415 4.751 4.340 -0.007 0.000 0.279 94 L C 0.771 177.644 176.870 0.005 0.000 1.014 94 L CA -0.597 54.247 54.840 0.007 0.000 0.814 94 L CB 1.928 43.992 42.059 0.008 0.000 1.257 94 L HN 0.919 nan 8.230 nan 0.000 0.424 95 S N 1.609 117.311 115.700 0.004 0.000 2.655 95 S HA 0.263 4.729 4.470 -0.007 0.000 0.265 95 S C -0.145 174.456 174.600 0.003 0.000 1.240 95 S CA -0.864 57.338 58.200 0.003 0.000 0.986 95 S CB 1.223 64.424 63.200 0.001 0.000 0.985 95 S HN 0.556 nan 8.310 nan 0.000 0.562 96 K N 0.764 121.165 120.400 0.002 0.000 2.484 96 K HA -0.047 4.269 4.320 -0.007 0.000 0.280 96 K C -0.076 176.524 176.600 0.000 0.000 1.013 96 K CA 0.510 56.798 56.287 0.002 0.000 1.029 96 K CB -0.182 32.319 32.500 0.001 0.000 0.902 96 K HN 0.705 nan 8.250 nan 0.000 0.481 97 N N 1.158 119.858 118.700 0.000 0.000 2.965 97 N HA -0.227 4.509 4.740 -0.007 0.000 0.232 97 N C -0.473 175.036 175.510 -0.002 0.000 0.913 97 N CA 0.958 54.007 53.050 -0.002 0.000 0.981 97 N CB -0.854 37.631 38.487 -0.004 0.000 1.077 97 N HN 0.764 nan 8.380 nan 0.000 0.589 98 Q N 1.049 120.849 119.800 0.000 0.000 2.352 98 Q HA 0.213 4.549 4.340 -0.007 0.000 0.260 98 Q C -0.635 175.367 176.000 0.003 0.000 0.976 98 Q CA 0.342 56.145 55.803 0.001 0.000 0.881 98 Q CB 0.596 29.335 28.738 0.002 0.000 1.235 98 Q HN 0.159 nan 8.270 nan 0.000 0.419 99 E N 3.902 124.104 120.200 0.002 0.000 2.171 99 E HA 0.426 4.772 4.350 -0.007 0.000 0.271 99 E C -0.626 175.978 176.600 0.007 0.000 0.916 99 E CA -0.475 55.928 56.400 0.005 0.000 0.774 99 E CB 1.396 31.097 29.700 0.002 0.000 1.128 99 E HN 0.566 nan 8.360 nan 0.000 0.403 100 I N -1.543 119.034 120.570 0.013 0.000 3.067 100 I HA 0.657 4.823 4.170 -0.007 0.000 0.312 100 I C -0.774 175.357 176.117 0.023 0.000 1.073 100 I CA -1.300 60.009 61.300 0.015 0.000 1.016 100 I CB 1.709 39.718 38.000 0.016 0.000 1.227 100 I HN 0.120 nan 8.210 nan 0.000 0.456 101 V N 3.786 123.715 119.914 0.025 0.000 2.398 101 V HA 0.468 4.584 4.120 -0.007 0.000 0.286 101 V C -0.063 176.052 176.094 0.034 0.000 1.026 101 V CA -0.350 61.972 62.300 0.037 0.000 0.868 101 V CB 1.397 33.243 31.823 0.038 0.000 0.982 101 V HN 0.465 nan 8.190 nan 0.000 0.443 102 I N 4.241 124.832 120.570 0.036 0.000 2.382 102 I HA 0.419 4.585 4.170 -0.007 0.000 0.286 102 I C 0.070 176.207 176.117 0.034 0.000 1.002 102 I CA -0.282 61.035 61.300 0.027 0.000 1.135 102 I CB 1.593 39.603 38.000 0.016 0.000 1.288 102 I HN 0.663 nan 8.210 nan 0.000 0.448 103 E N 8.045 128.267 120.200 0.037 0.000 2.081 103 E HA 0.437 4.783 4.350 -0.007 0.000 0.276 103 E C -1.122 175.500 176.600 0.036 0.000 0.950 103 E CA -0.630 55.801 56.400 0.052 0.000 0.776 103 E CB 1.100 30.836 29.700 0.060 0.000 1.094 103 E HN 0.540 nan 8.360 nan 0.000 0.402 104 I N 3.497 124.096 120.570 0.049 0.000 2.321 104 I HA 0.128 4.294 4.170 -0.007 0.000 0.291 104 I C -0.013 176.195 176.117 0.151 0.000 0.998 104 I CA -0.410 60.915 61.300 0.042 0.000 1.227 104 I CB 1.769 39.766 38.000 -0.005 0.000 1.368 104 I HN 0.373 nan 8.210 nan 0.000 0.466 105 S N 7.087 122.834 115.700 0.079 0.000 2.489 105 S HA 0.615 5.081 4.470 -0.007 0.000 0.277 105 S C -0.502 174.156 174.600 0.097 0.000 1.230 105 S CA -0.419 57.812 58.200 0.052 0.000 1.053 105 S CB 0.217 63.415 63.200 -0.003 0.000 0.955 105 S HN 0.460 nan 8.310 nan 0.000 0.488 106 F N 0.315 120.242 119.950 -0.038 0.000 2.685 106 F HA 0.803 5.327 4.527 -0.006 0.000 0.315 106 F C -0.869 174.919 175.800 -0.021 0.000 1.126 106 F CA -1.122 56.856 58.000 -0.037 0.000 0.950 106 F CB 1.359 40.332 39.000 -0.046 0.000 1.360 106 F HN 0.445 nan 8.300 nan 0.000 0.469 107 E N 0.833 121.079 120.200 0.077 0.000 2.331 107 E HA 0.444 4.790 4.350 -0.007 0.000 0.275 107 E C -1.291 175.420 176.600 0.185 0.000 0.895 107 E CA -0.893 55.508 56.400 0.002 0.000 0.753 107 E CB 2.398 32.074 29.700 -0.041 0.000 1.216 107 E HN 0.934 nan 8.360 nan 0.000 0.434 108 T N 0.222 114.884 114.554 0.180 0.000 2.874 108 T HA 0.348 4.694 4.350 -0.007 0.000 0.281 108 T C 0.423 175.173 174.700 0.084 0.000 0.994 108 T CA -0.719 61.483 62.100 0.169 0.000 1.015 108 T CB 1.598 70.589 68.868 0.205 0.000 1.028 108 T HN 0.242 nan 8.240 nan 0.000 0.523 109 S N 0.938 116.682 115.700 0.073 0.000 2.610 109 S HA 0.361 4.827 4.470 -0.007 0.000 0.273 109 S C -1.674 172.942 174.600 0.027 0.000 1.274 109 S CA -1.679 56.538 58.200 0.029 0.000 1.023 109 S CB 0.451 63.668 63.200 0.029 0.000 0.962 109 S HN 0.572 nan 8.310 nan 0.000 0.523 110 P HA 0.075 nan 4.420 nan 0.000 0.223 110 P C 0.223 177.533 177.300 0.016 0.000 1.151 110 P CA 0.894 63.919 63.100 -0.124 0.000 0.787 110 P CB 0.159 31.735 31.700 -0.207 0.000 0.788 111 K N -0.964 119.445 120.400 0.015 0.000 2.387 111 K HA 0.134 4.450 4.320 -0.007 0.000 0.198 111 K C 0.373 176.987 176.600 0.024 0.000 1.022 111 K CA -0.042 56.256 56.287 0.018 0.000 1.128 111 K CB -0.502 31.999 32.500 0.002 0.000 0.853 111 K HN -0.093 nan 8.250 nan 0.000 0.523 112 S N 1.052 116.787 115.700 0.058 0.000 2.784 112 S HA -0.099 4.367 4.470 -0.007 0.000 0.322 112 S C 1.280 175.866 174.600 -0.023 0.000 1.234 112 S CA 0.241 58.469 58.200 0.047 0.000 1.064 112 S CB 0.157 63.410 63.200 0.089 0.000 0.787 112 S HN 0.489 nan 8.310 nan 0.000 0.506 113 S N 4.259 119.946 115.700 -0.021 0.000 2.555 113 S HA 0.035 4.501 4.470 -0.007 0.000 0.230 113 S C 1.704 176.151 174.600 -0.255 0.000 0.978 113 S CA 0.416 58.545 58.200 -0.118 0.000 0.934 113 S CB -0.270 62.936 63.200 0.011 0.000 0.766 113 S HN 0.927 nan 8.310 nan 0.000 0.533 114 A N 0.866 123.624 122.820 -0.104 0.000 2.123 114 A HA 0.477 4.793 4.320 -0.007 0.000 0.214 114 A C 0.799 178.311 177.584 -0.119 0.000 1.152 114 A CA 0.185 52.178 52.037 -0.075 0.000 0.728 114 A CB -0.215 18.804 19.000 0.032 0.000 0.814 114 A HN 0.556 nan 8.150 nan 0.000 0.464 115 L N -0.736 120.362 121.223 -0.208 0.000 2.342 115 L HA 0.497 4.833 4.340 -0.007 0.000 0.271 115 L C -0.232 176.340 176.870 -0.496 0.000 1.008 115 L CA -0.548 54.087 54.840 -0.341 0.000 0.818 115 L CB 1.888 43.750 42.059 -0.328 0.000 1.296 115 L HN 0.238 nan 8.230 nan 0.000 0.427 116 Q N 1.398 120.772 119.800 -0.711 0.000 2.325 116 Q HA 0.341 4.677 4.340 -0.007 0.000 0.270 116 Q C -1.948 173.769 176.000 -0.472 0.000 1.020 116 Q CA -0.649 54.813 55.803 -0.569 0.000 0.785 116 Q CB 1.627 30.021 28.738 -0.574 0.000 1.259 116 Q HN 0.495 nan 8.270 nan 0.000 0.452 117 W N 4.308 125.536 121.300 -0.119 0.000 2.335 117 W HA 0.418 5.074 4.660 -0.007 0.000 0.307 117 W C -0.852 175.721 176.519 0.089 0.000 1.117 117 W CA -0.454 56.910 57.345 0.033 0.000 1.228 117 W CB 0.740 30.219 29.460 0.031 0.000 1.240 117 W HN 0.409 nan 8.180 nan 0.000 0.468 118 L N 3.343 124.789 121.223 0.371 0.000 2.329 118 L HA 0.493 4.829 4.340 -0.007 0.000 0.279 118 L C 0.858 177.882 176.870 0.257 0.000 1.014 118 L CA -0.694 54.308 54.840 0.269 0.000 0.814 118 L CB 1.544 43.751 42.059 0.247 0.000 1.257 118 L HN 0.468 nan 8.230 nan 0.000 0.424 119 T N 0.113 114.771 114.554 0.173 0.000 2.828 119 T HA 0.313 4.659 4.350 -0.007 0.000 0.290 119 T C -1.920 172.837 174.700 0.095 0.000 1.019 119 T CA -1.466 60.708 62.100 0.123 0.000 1.031 119 T CB 0.822 69.739 68.868 0.081 0.000 1.001 119 T HN 0.432 nan 8.240 nan 0.000 0.531 120 P HA -0.108 nan 4.420 nan 0.000 0.216 120 P C 1.053 178.378 177.300 0.041 0.000 1.150 120 P CA 1.174 64.299 63.100 0.042 0.000 0.843 120 P CB -0.036 31.663 31.700 -0.002 0.000 0.787 121 E N -0.726 119.495 120.200 0.036 0.000 2.347 121 E HA -0.129 4.217 4.350 -0.007 0.000 0.196 121 E C 1.706 178.331 176.600 0.041 0.000 1.008 121 E CA 0.774 57.193 56.400 0.032 0.000 0.852 121 E CB -0.727 28.988 29.700 0.024 0.000 0.783 121 E HN 0.431 nan 8.360 nan 0.000 0.505 122 Q N 0.309 120.141 119.800 0.054 0.000 2.403 122 Q HA 0.065 4.401 4.340 -0.007 0.000 0.203 122 Q C 0.399 176.415 176.000 0.028 0.000 0.932 122 Q CA 0.567 56.405 55.803 0.058 0.000 0.945 122 Q CB 0.342 29.130 28.738 0.084 0.000 1.045 122 Q HN 0.317 nan 8.270 nan 0.000 0.511 123 T N -4.817 109.750 114.554 0.021 0.000 2.844 123 T HA 0.330 4.676 4.350 -0.007 0.000 0.274 123 T C 1.064 175.767 174.700 0.005 0.000 0.991 123 T CA -0.540 61.550 62.100 -0.017 0.000 0.983 123 T CB 1.423 70.306 68.868 0.025 0.000 1.310 123 T HN -0.181 nan 8.240 nan 0.000 0.596 124 S N -0.307 115.398 115.700 0.007 0.000 2.388 124 S HA 0.170 4.636 4.470 -0.007 0.000 0.223 124 S C 2.225 176.850 174.600 0.041 0.000 1.034 124 S CA 0.762 58.976 58.200 0.024 0.000 0.963 124 S CB -0.870 62.344 63.200 0.023 0.000 0.827 124 S HN 0.923 nan 8.310 nan 0.000 0.481 125 G N 0.888 109.727 108.800 0.066 0.000 2.421 125 G HA2 -0.055 3.901 3.960 -0.007 0.000 0.217 125 G HA3 -0.055 3.901 3.960 -0.007 0.000 0.217 125 G C 0.506 175.439 174.900 0.056 0.000 1.143 125 G CA 0.627 45.774 45.100 0.078 0.000 0.784 125 G HN 0.283 nan 8.290 nan 0.000 0.541 126 K N -0.771 119.657 120.400 0.048 0.000 3.553 126 K HA -0.180 4.136 4.320 -0.007 0.000 0.303 126 K C 1.119 177.710 176.600 -0.016 0.000 1.327 126 K CA 1.728 58.027 56.287 0.020 0.000 0.983 126 K CB -1.618 30.889 32.500 0.013 0.000 1.275 126 K HN 0.674 nan 8.250 nan 0.000 0.453 127 E N -0.450 119.728 120.200 -0.037 0.000 2.399 127 E HA 0.099 4.445 4.350 -0.007 0.000 0.205 127 E C 0.427 176.818 176.600 -0.348 0.000 0.906 127 E CA 0.016 56.289 56.400 -0.212 0.000 0.998 127 E CB 0.371 29.868 29.700 -0.339 0.000 1.002 127 E HN 0.382 nan 8.360 nan 0.000 0.501 128 H N 1.075 120.138 119.070 -0.012 0.000 2.679 128 H HA 0.340 4.892 4.556 -0.007 0.000 0.367 128 H C -2.299 172.984 175.328 -0.075 0.000 1.162 128 H CA -2.059 53.952 56.048 -0.063 0.000 1.181 128 H CB 1.940 31.668 29.762 -0.057 0.000 1.693 128 H HN -0.024 nan 8.280 nan 0.000 0.538 129 P HA 0.200 nan 4.420 nan 0.000 0.302 129 P C -1.196 176.084 177.300 -0.034 0.000 1.307 129 P CA -0.303 62.733 63.100 -0.107 0.000 0.754 129 P CB 1.562 33.078 31.700 -0.307 0.000 1.298 130 Y N -1.276 119.055 120.300 0.051 0.000 2.521 130 Y HA 0.547 5.093 4.550 -0.007 0.000 0.332 130 Y C -1.811 174.273 175.900 0.307 0.000 1.121 130 Y CA -1.005 57.202 58.100 0.179 0.000 1.037 130 Y CB 1.490 40.033 38.460 0.139 0.000 1.330 130 Y HN 0.293 nan 8.280 nan 0.000 0.452 131 L N 7.098 128.433 121.223 0.186 0.000 2.431 131 L HA 0.814 5.150 4.340 -0.007 0.000 0.266 131 L C -1.994 174.832 176.870 -0.072 0.000 0.978 131 L CA -0.781 53.977 54.840 -0.136 0.000 0.822 131 L CB 1.571 43.278 42.059 -0.587 0.000 1.310 131 L HN 0.473 nan 8.230 nan 0.000 0.409 132 F N 1.694 121.609 119.950 -0.059 0.000 2.613 132 F HA 0.905 5.428 4.527 -0.007 0.000 0.310 132 F C -0.586 175.242 175.800 0.047 0.000 1.085 132 F CA -0.588 57.430 58.000 0.029 0.000 0.945 132 F CB 1.230 40.348 39.000 0.197 0.000 1.298 132 F HN 0.601 nan 8.300 nan 0.000 0.455 133 S N 1.558 117.466 115.700 0.346 0.000 2.690 133 S HA 0.748 5.214 4.470 -0.007 0.000 0.291 133 S C -0.936 173.934 174.600 0.451 0.000 1.138 133 S CA -0.549 57.788 58.200 0.228 0.000 1.013 133 S CB 1.841 65.081 63.200 0.066 0.000 1.053 133 S HN 0.957 nan 8.310 nan 0.000 0.539 134 Q N 0.622 120.604 119.800 0.303 0.000 2.483 134 Q HA 0.434 4.770 4.340 -0.007 0.000 0.245 134 Q C -0.749 175.346 176.000 0.158 0.000 0.902 134 Q CA -0.493 55.473 55.803 0.273 0.000 0.767 134 Q CB 0.447 29.417 28.738 0.387 0.000 1.341 134 Q HN 0.772 nan 8.270 nan 0.000 0.453 135 C N 2.137 121.501 119.300 0.107 0.000 2.512 135 C HA 0.182 4.638 4.460 -0.007 0.000 0.276 135 C C 1.001 176.066 174.990 0.125 0.000 1.368 135 C CA 0.061 59.159 59.018 0.134 0.000 1.755 135 C CB -0.171 27.615 27.740 0.077 0.000 2.008 135 C HN 0.772 nan 8.230 nan 0.000 0.511 136 Q N 0.370 120.205 119.800 0.058 0.000 2.311 136 Q HA 0.306 4.642 4.340 -0.007 0.000 0.272 136 Q C 0.870 176.724 176.000 -0.245 0.000 1.012 136 Q CA 0.210 55.912 55.803 -0.167 0.000 0.891 136 Q CB 0.897 29.497 28.738 -0.229 0.000 1.201 136 Q HN 0.532 nan 8.270 nan 0.000 0.391 137 A N 4.739 127.226 122.820 -0.555 0.000 1.871 137 A HA 0.041 4.357 4.320 -0.007 0.000 0.211 137 A C 1.191 178.435 177.584 -0.566 0.000 1.207 137 A CA 0.822 52.221 52.037 -1.063 0.000 0.620 137 A CB 0.044 17.938 19.000 -1.844 0.000 0.860 137 A HN 0.826 nan 8.150 nan 0.000 0.450 138 I N -4.854 115.377 120.570 -0.566 0.000 3.176 138 I HA 0.419 4.585 4.170 -0.007 0.000 0.339 138 I C 0.186 176.065 176.117 -0.396 0.000 1.505 138 I CA -0.316 60.789 61.300 -0.326 0.000 0.969 138 I CB 0.117 37.980 38.000 -0.229 0.000 1.636 138 I HN 0.126 nan 8.210 nan 0.000 0.523 139 H N -0.358 118.689 119.070 -0.038 0.000 2.586 139 H HA 0.159 4.712 4.556 -0.007 0.000 0.273 139 H C 1.908 177.226 175.328 -0.016 0.000 0.997 139 H CA 0.140 56.178 56.048 -0.018 0.000 1.177 139 H CB 0.551 30.307 29.762 -0.010 0.000 1.471 139 H HN 0.665 nan 8.280 nan 0.000 0.538 140 C N 2.298 121.638 119.300 0.066 0.000 2.403 140 C HA -0.171 4.285 4.460 -0.007 0.000 0.277 140 C C 3.000 177.971 174.990 -0.032 0.000 1.248 140 C CA 1.317 60.341 59.018 0.009 0.000 1.762 140 C CB -0.689 27.051 27.740 -0.000 0.000 2.014 140 C HN 0.645 nan 8.230 nan 0.000 0.486 141 R N 1.025 121.510 120.500 -0.024 0.000 2.249 141 R HA -0.024 4.312 4.340 -0.007 0.000 0.230 141 R C 1.756 178.031 176.300 -0.042 0.000 1.121 141 R CA 1.670 57.741 56.100 -0.049 0.000 0.997 141 R CB -0.645 29.635 30.300 -0.033 0.000 0.867 141 R HN 0.511 nan 8.270 nan 0.000 0.465 142 A N 0.700 123.523 122.820 0.005 0.000 2.251 142 A HA 0.243 4.559 4.320 -0.007 0.000 0.209 142 A C 1.717 179.306 177.584 0.009 0.000 1.187 142 A CA 0.067 52.119 52.037 0.025 0.000 0.823 142 A CB -0.056 18.992 19.000 0.080 0.000 0.846 142 A HN 0.314 nan 8.150 nan 0.000 0.486 143 I N -1.114 119.432 120.570 -0.040 0.000 3.300 143 I HA 0.193 4.359 4.170 -0.007 0.000 0.279 143 I C -0.165 175.822 176.117 -0.218 0.000 1.172 143 I CA 0.375 61.644 61.300 -0.052 0.000 1.431 143 I CB 0.471 38.431 38.000 -0.065 0.000 1.240 143 I HN 0.351 nan 8.210 nan 0.000 0.453 144 L N -2.311 118.693 121.223 -0.365 0.000 2.556 144 L HA 0.641 4.977 4.340 -0.007 0.000 0.257 144 L C -3.170 173.424 176.870 -0.459 0.000 0.955 144 L CA -1.955 52.444 54.840 -0.735 0.000 0.850 144 L CB 0.827 42.500 42.059 -0.642 0.000 1.398 144 L HN -0.286 nan 8.230 nan 0.000 0.412 145 P HA 0.376 nan 4.420 nan 0.000 0.271 145 P C -0.817 176.369 177.300 -0.190 0.000 1.216 145 P CA -0.221 62.729 63.100 -0.249 0.000 0.771 145 P CB 0.845 32.420 31.700 -0.208 0.000 0.864 146 C N 0.534 119.761 119.300 -0.123 0.000 3.292 146 C HA 0.363 4.819 4.460 -0.007 0.000 0.338 146 C C -0.611 174.350 174.990 -0.047 0.000 1.323 146 C CA -0.939 58.027 59.018 -0.088 0.000 1.232 146 C CB 0.696 28.376 27.740 -0.099 0.000 1.517 146 C HN 0.494 nan 8.230 nan 0.000 0.470 147 Q N 1.181 120.964 119.800 -0.028 0.000 2.431 147 Q HA 0.187 4.523 4.340 -0.007 0.000 0.234 147 Q C -0.548 175.458 176.000 0.010 0.000 1.203 147 Q CA 0.346 56.145 55.803 -0.007 0.000 0.902 147 Q CB 0.244 28.981 28.738 -0.002 0.000 1.455 147 Q HN 0.599 nan 8.270 nan 0.000 0.515 148 D N 2.545 122.958 120.400 0.021 0.000 2.619 148 D HA 0.051 4.687 4.640 -0.007 0.000 0.224 148 D C -0.946 175.421 176.300 0.112 0.000 1.133 148 D CA 0.257 54.292 54.000 0.058 0.000 1.017 148 D CB 0.163 40.986 40.800 0.038 0.000 1.077 148 D HN 0.333 nan 8.370 nan 0.000 0.503 149 T N 0.840 115.454 114.554 0.100 0.000 3.041 149 T HA 0.361 4.707 4.350 -0.007 0.000 0.321 149 T C -2.517 172.202 174.700 0.032 0.000 1.184 149 T CA -1.497 60.645 62.100 0.070 0.000 1.050 149 T CB 2.060 70.940 68.868 0.020 0.000 1.159 149 T HN -0.097 nan 8.240 nan 0.000 0.469 150 P HA 0.091 nan 4.420 nan 0.000 0.247 150 P C 0.973 178.221 177.300 -0.087 0.000 1.225 150 P CA 0.173 63.234 63.100 -0.064 0.000 0.768 150 P CB -0.159 31.357 31.700 -0.308 0.000 1.020 151 S N -1.905 113.748 115.700 -0.080 0.000 2.593 151 S HA 0.133 4.599 4.470 -0.007 0.000 0.217 151 S C 0.647 175.232 174.600 -0.026 0.000 0.966 151 S CA -0.207 57.957 58.200 -0.059 0.000 0.914 151 S CB -0.419 62.751 63.200 -0.050 0.000 0.776 151 S HN -0.083 nan 8.310 nan 0.000 0.523 152 V N 1.605 121.512 119.914 -0.012 0.000 2.540 152 V HA 0.488 4.604 4.120 -0.007 0.000 0.302 152 V C -0.579 175.520 176.094 0.009 0.000 1.035 152 V CA -0.748 61.553 62.300 0.002 0.000 0.873 152 V CB 2.004 33.830 31.823 0.005 0.000 0.992 152 V HN 0.235 nan 8.190 nan 0.000 0.428 153 K N 5.258 125.668 120.400 0.017 0.000 2.324 153 K HA 0.853 5.169 4.320 -0.007 0.000 0.253 153 K C -1.298 175.324 176.600 0.037 0.000 0.932 153 K CA -0.664 55.641 56.287 0.029 0.000 0.799 153 K CB 2.387 34.913 32.500 0.045 0.000 1.154 153 K HN 0.639 nan 8.250 nan 0.000 0.425 154 L N -1.276 119.977 121.223 0.050 0.000 2.424 154 L HA 0.615 4.951 4.340 -0.007 0.000 0.258 154 L C -0.055 176.874 176.870 0.098 0.000 0.995 154 L CA -0.982 53.898 54.840 0.066 0.000 0.821 154 L CB 1.787 43.874 42.059 0.047 0.000 1.383 154 L HN 0.586 nan 8.230 nan 0.000 0.410 155 T N -1.096 113.533 114.554 0.125 0.000 2.816 155 T HA 0.673 5.019 4.350 -0.007 0.000 0.282 155 T C -0.558 174.160 174.700 0.030 0.000 0.993 155 T CA -0.203 61.981 62.100 0.139 0.000 0.994 155 T CB 1.095 70.113 68.868 0.250 0.000 1.025 155 T HN 0.900 nan 8.240 nan 0.000 0.529 156 Y N -1.758 118.451 120.300 -0.152 0.000 2.638 156 Y HA 0.725 5.271 4.550 -0.006 0.000 0.335 156 Y C -0.900 174.945 175.900 -0.092 0.000 1.155 156 Y CA -1.175 56.690 58.100 -0.391 0.000 1.046 156 Y CB 1.051 39.368 38.460 -0.240 0.000 1.303 156 Y HN 1.031 nan 8.280 nan 0.000 0.460 157 T N -0.090 114.577 114.554 0.188 0.000 2.900 157 T HA 0.966 5.312 4.350 -0.007 0.000 0.303 157 T C -0.976 173.875 174.700 0.251 0.000 1.142 157 T CA -0.319 61.953 62.100 0.287 0.000 1.007 157 T CB 1.636 70.781 68.868 0.462 0.000 1.156 157 T HN 1.696 nan 8.240 nan 0.000 0.490 158 A N 1.415 124.384 122.820 0.249 0.000 2.574 158 A HA 0.788 5.104 4.320 -0.007 0.000 0.297 158 A C -1.423 176.281 177.584 0.201 0.000 1.062 158 A CA -1.027 51.083 52.037 0.122 0.000 0.686 158 A CB 1.512 20.659 19.000 0.246 0.000 1.285 158 A HN 0.872 nan 8.150 nan 0.000 0.403 159 E N 0.476 120.730 120.200 0.090 0.000 2.246 159 E HA 0.563 4.909 4.350 -0.007 0.000 0.266 159 E C -1.513 175.174 176.600 0.145 0.000 0.880 159 E CA -0.801 55.681 56.400 0.137 0.000 0.762 159 E CB 2.592 32.359 29.700 0.113 0.000 1.180 159 E HN 0.321 nan 8.360 nan 0.000 0.416 160 V N 2.051 122.094 119.914 0.216 0.000 2.482 160 V HA 0.321 4.437 4.120 -0.007 0.000 0.295 160 V C -0.465 175.749 176.094 0.201 0.000 1.026 160 V CA -0.715 61.710 62.300 0.208 0.000 0.856 160 V CB 1.759 33.755 31.823 0.287 0.000 1.001 160 V HN 0.653 nan 8.190 nan 0.000 0.424 161 S N 4.681 120.459 115.700 0.129 0.000 2.457 161 S HA 0.816 5.282 4.470 -0.007 0.000 0.289 161 S C -0.527 174.157 174.600 0.142 0.000 1.163 161 S CA -0.396 57.876 58.200 0.121 0.000 1.078 161 S CB 1.148 64.389 63.200 0.068 0.000 0.987 161 S HN 1.109 nan 8.310 nan 0.000 0.482 162 V N 2.349 122.377 119.914 0.191 0.000 3.078 162 V HA 0.761 4.877 4.120 -0.007 0.000 0.311 162 V C -3.046 173.179 176.094 0.218 0.000 1.138 162 V CA -2.934 59.503 62.300 0.229 0.000 1.007 162 V CB 1.086 33.076 31.823 0.279 0.000 1.045 162 V HN 0.618 nan 8.190 nan 0.000 0.432 163 P HA 0.068 nan 4.420 nan 0.000 0.263 163 P C 0.585 177.981 177.300 0.160 0.000 1.175 163 P CA 0.292 63.506 63.100 0.190 0.000 0.761 163 P CB 0.325 32.151 31.700 0.210 0.000 0.794 164 K N 3.933 124.403 120.400 0.117 0.000 2.281 164 K HA -0.185 4.131 4.320 -0.007 0.000 0.203 164 K C 1.021 177.680 176.600 0.099 0.000 1.046 164 K CA 1.384 57.729 56.287 0.097 0.000 0.938 164 K CB -0.254 32.281 32.500 0.058 0.000 0.737 164 K HN 0.416 nan 8.250 nan 0.000 0.458 165 E N 1.380 121.628 120.200 0.080 0.000 2.478 165 E HA 0.053 4.399 4.350 -0.007 0.000 0.194 165 E C 0.594 177.156 176.600 -0.065 0.000 1.045 165 E CA 0.021 56.436 56.400 0.026 0.000 0.868 165 E CB -0.096 29.638 29.700 0.056 0.000 0.885 165 E HN 0.357 nan 8.360 nan 0.000 0.505 166 L N 0.754 121.976 121.223 -0.001 0.000 2.400 166 L HA 0.466 4.802 4.340 -0.007 0.000 0.264 166 L C -0.063 176.846 176.870 0.064 0.000 1.061 166 L CA -1.164 53.660 54.840 -0.026 0.000 0.799 166 L CB 1.592 43.653 42.059 0.005 0.000 1.240 166 L HN -0.219 nan 8.230 nan 0.000 0.461 167 V N 0.272 120.132 119.914 -0.089 0.000 2.656 167 V HA 0.672 4.788 4.120 -0.007 0.000 0.307 167 V C -0.208 175.579 176.094 -0.511 0.000 1.051 167 V CA -0.628 61.466 62.300 -0.343 0.000 0.893 167 V CB 1.767 33.453 31.823 -0.228 0.000 0.999 167 V HN 0.847 nan 8.190 nan 0.000 0.426 168 A N 5.439 127.718 122.820 -0.901 0.000 2.317 168 A HA 0.948 5.264 4.320 -0.007 0.000 0.327 168 A C -0.972 176.359 177.584 -0.421 0.000 1.178 168 A CA -0.463 51.274 52.037 -0.500 0.000 0.817 168 A CB 0.815 19.708 19.000 -0.179 0.000 1.189 168 A HN 0.778 nan 8.150 nan 0.000 0.489 169 L N 1.932 122.898 121.223 -0.428 0.000 2.354 169 L HA 0.697 5.033 4.340 -0.007 0.000 0.264 169 L C -0.160 176.340 176.870 -0.616 0.000 1.008 169 L CA -0.364 54.192 54.840 -0.473 0.000 0.819 169 L CB 2.211 43.892 42.059 -0.629 0.000 1.339 169 L HN 0.743 nan 8.230 nan 0.000 0.420 170 M N -0.031 119.098 119.600 -0.785 0.000 2.744 170 M HA 0.316 4.792 4.480 -0.007 0.000 0.283 170 M C -0.199 175.956 176.300 -0.242 0.000 1.275 170 M CA -0.726 54.216 55.300 -0.596 0.000 0.796 170 M CB 2.432 34.455 32.600 -0.961 0.000 1.739 170 M HN 0.542 nan 8.290 nan 0.000 0.454 171 S N 0.446 116.088 115.700 -0.097 0.000 4.183 171 S HA 0.658 5.124 4.470 -0.007 0.000 0.195 171 S C -0.369 174.227 174.600 -0.007 0.000 1.421 171 S CA -0.385 57.787 58.200 -0.048 0.000 0.920 171 S CB -0.962 62.188 63.200 -0.083 0.000 1.525 171 S HN 0.727 nan 8.310 nan 0.000 0.447 172 A N 2.044 124.850 122.820 -0.024 0.000 2.540 172 A HA 0.600 4.916 4.320 -0.007 0.000 0.291 172 A C -1.095 176.553 177.584 0.106 0.000 1.083 172 A CA -0.957 51.066 52.037 -0.023 0.000 0.650 172 A CB 0.442 19.374 19.000 -0.113 0.000 1.292 172 A HN 0.377 nan 8.150 nan 0.000 0.435 173 I N 1.336 121.977 120.570 0.117 0.000 2.441 173 I HA 0.231 4.397 4.170 -0.007 0.000 0.287 173 I C 0.925 177.165 176.117 0.206 0.000 1.049 173 I CA 0.046 61.436 61.300 0.151 0.000 1.381 173 I CB 0.456 38.517 38.000 0.101 0.000 1.409 173 I HN 0.640 nan 8.210 nan 0.000 0.523 174 R N 3.711 124.337 120.500 0.210 0.000 2.484 174 R HA -0.024 4.312 4.340 -0.007 0.000 0.293 174 R C 0.080 176.383 176.300 0.005 0.000 1.023 174 R CA 0.179 56.349 56.100 0.117 0.000 1.037 174 R CB 0.329 30.716 30.300 0.147 0.000 0.951 174 R HN 0.468 nan 8.270 nan 0.000 0.418 175 D N 1.981 122.299 120.400 -0.136 0.000 2.559 175 D HA 0.196 4.832 4.640 -0.007 0.000 0.234 175 D C 0.117 176.356 176.300 -0.103 0.000 1.226 175 D CA 0.544 54.492 54.000 -0.086 0.000 0.830 175 D CB 0.355 41.114 40.800 -0.070 0.000 1.028 175 D HN 0.757 nan 8.370 nan 0.000 0.492 176 G N 0.889 109.630 108.800 -0.098 0.000 2.661 176 G HA2 -0.049 3.907 3.960 -0.007 0.000 0.685 176 G HA3 -0.049 3.907 3.960 -0.007 0.000 0.685 176 G C -0.704 174.108 174.900 -0.147 0.000 1.298 176 G CA -0.362 44.689 45.100 -0.081 0.000 0.855 176 G HN 0.379 nan 8.290 nan 0.000 0.560 177 E N -1.557 118.541 120.200 -0.170 0.000 2.367 177 E HA 0.841 5.187 4.350 -0.007 0.000 0.273 177 E C -0.232 176.222 176.600 -0.243 0.000 0.903 177 E CA -0.375 55.817 56.400 -0.346 0.000 0.764 177 E CB 2.456 31.831 29.700 -0.543 0.000 1.252 177 E HN 1.379 nan 8.360 nan 0.000 0.446 178 T N -1.256 113.144 114.554 -0.256 0.000 2.843 178 T HA 0.519 4.865 4.350 -0.007 0.000 0.302 178 T C -2.911 171.698 174.700 -0.150 0.000 1.232 178 T CA -2.109 59.897 62.100 -0.157 0.000 1.009 178 T CB 1.144 69.953 68.868 -0.098 0.000 1.254 178 T HN 0.267 nan 8.240 nan 0.000 0.504 179 P HA 0.204 nan 4.420 nan 0.000 0.268 179 P C -0.649 176.620 177.300 -0.052 0.000 1.208 179 P CA -0.143 62.917 63.100 -0.066 0.000 0.777 179 P CB 0.282 31.959 31.700 -0.038 0.000 0.875 180 D N 3.137 123.517 120.400 -0.032 0.000 2.339 180 D HA 0.041 4.677 4.640 -0.007 0.000 0.256 180 D C -1.239 175.057 176.300 -0.007 0.000 1.214 180 D CA -1.998 51.994 54.000 -0.014 0.000 0.877 180 D CB 0.598 41.400 40.800 0.004 0.000 1.111 180 D HN 0.175 nan 8.370 nan 0.000 0.478 181 P HA -0.126 nan 4.420 nan 0.000 0.218 181 P C 0.645 177.946 177.300 0.001 0.000 1.149 181 P CA 0.943 64.041 63.100 -0.004 0.000 0.817 181 P CB 0.388 32.086 31.700 -0.003 0.000 0.785 182 E N -0.685 119.517 120.200 0.004 0.000 2.502 182 E HA -0.011 4.335 4.350 -0.007 0.000 0.194 182 E C -0.124 176.481 176.600 0.008 0.000 1.062 182 E CA 0.162 56.566 56.400 0.006 0.000 0.867 182 E CB -0.027 29.677 29.700 0.007 0.000 0.888 182 E HN 0.145 nan 8.360 nan 0.000 0.510 183 D N -1.033 119.372 120.400 0.009 0.000 2.198 183 D HA -0.016 4.620 4.640 -0.007 0.000 0.147 183 D C -2.504 173.805 176.300 0.015 0.000 1.149 183 D CA -0.861 53.147 54.000 0.014 0.000 1.107 183 D CB 0.870 41.682 40.800 0.020 0.000 2.198 183 D HN -0.189 nan 8.370 nan 0.000 0.584 184 P HA 0.004 nan 4.420 nan 0.000 0.245 184 P C 0.950 178.262 177.300 0.020 0.000 1.212 184 P CA 0.246 63.353 63.100 0.011 0.000 0.774 184 P CB 0.020 31.726 31.700 0.009 0.000 0.999 185 S N -1.279 114.438 115.700 0.029 0.000 2.607 185 S HA 0.080 4.546 4.470 -0.007 0.000 0.224 185 S C 0.844 175.476 174.600 0.054 0.000 0.969 185 S CA -0.237 57.988 58.200 0.042 0.000 0.927 185 S CB -0.489 62.739 63.200 0.046 0.000 0.772 185 S HN 0.113 nan 8.310 nan 0.000 0.533 186 R N 0.091 120.616 120.500 0.042 0.000 2.795 186 R HA 0.595 4.931 4.340 -0.007 0.000 0.275 186 R C -1.150 175.160 176.300 0.017 0.000 0.981 186 R CA -0.773 55.358 56.100 0.052 0.000 0.917 186 R CB 1.594 31.930 30.300 0.059 0.000 1.202 186 R HN 0.099 nan 8.270 nan 0.000 0.469 187 K N 1.522 121.931 120.400 0.016 0.000 2.207 187 K HA 0.491 4.807 4.320 -0.007 0.000 0.255 187 K C -0.577 175.972 176.600 -0.084 0.000 0.941 187 K CA -0.557 55.669 56.287 -0.101 0.000 0.825 187 K CB 1.778 34.138 32.500 -0.233 0.000 1.119 187 K HN 0.357 nan 8.250 nan 0.000 0.430 188 I N 3.114 123.591 120.570 -0.154 0.000 2.359 188 I HA 0.245 4.411 4.170 -0.007 0.000 0.294 188 I C -0.881 175.098 176.117 -0.231 0.000 0.987 188 I CA -0.710 60.540 61.300 -0.084 0.000 1.225 188 I CB 0.651 38.627 38.000 -0.040 0.000 1.366 188 I HN 0.440 nan 8.210 nan 0.000 0.466 189 Y N 5.377 125.655 120.300 -0.037 0.000 2.377 189 Y HA 0.468 5.014 4.550 -0.007 0.000 0.339 189 Y C -0.080 175.583 175.900 -0.395 0.000 1.011 189 Y CA -0.651 57.324 58.100 -0.208 0.000 1.093 189 Y CB 1.689 40.087 38.460 -0.104 0.000 1.201 189 Y HN 0.398 nan 8.280 nan 0.000 0.455 190 K N 2.935 123.031 120.400 -0.506 0.000 2.221 190 K HA 0.762 5.078 4.320 -0.007 0.000 0.243 190 K C -1.729 174.361 176.600 -0.850 0.000 0.968 190 K CA -0.812 55.213 56.287 -0.437 0.000 0.846 190 K CB 1.858 34.264 32.500 -0.157 0.000 1.141 190 K HN 0.405 nan 8.250 nan 0.000 0.434 191 F N 0.945 120.947 119.950 0.087 0.000 2.628 191 F HA 0.466 4.989 4.527 -0.006 0.000 0.309 191 F C -0.902 174.903 175.800 0.009 0.000 1.108 191 F CA -0.953 57.075 58.000 0.048 0.000 0.971 191 F CB 1.451 40.491 39.000 0.068 0.000 1.279 191 F HN 0.359 nan 8.300 nan 0.000 0.441 192 I N 2.278 122.922 120.570 0.123 0.000 2.534 192 I HA 0.576 4.742 4.170 -0.007 0.000 0.288 192 I C -1.536 174.497 176.117 -0.139 0.000 1.077 192 I CA -0.464 60.836 61.300 0.000 0.000 1.051 192 I CB 1.744 39.768 38.000 0.041 0.000 1.234 192 I HN 0.594 nan 8.210 nan 0.000 0.425 193 Q N 6.630 126.215 119.800 -0.358 0.000 2.462 193 Q HA 0.319 4.655 4.340 -0.007 0.000 0.247 193 Q C 0.181 176.094 176.000 -0.144 0.000 1.044 193 Q CA -0.405 55.197 55.803 -0.335 0.000 0.803 193 Q CB 1.274 29.558 28.738 -0.756 0.000 1.190 193 Q HN 0.762 nan 8.270 nan 0.000 0.507 194 K N 1.401 121.758 120.400 -0.072 0.000 2.432 194 K HA 0.113 4.429 4.320 -0.007 0.000 0.196 194 K C -0.222 176.322 176.600 -0.094 0.000 1.038 194 K CA 0.299 56.551 56.287 -0.058 0.000 0.986 194 K CB 0.407 32.867 32.500 -0.068 0.000 0.782 194 K HN 0.280 nan 8.250 nan 0.000 0.485 195 V N 3.854 123.704 119.914 -0.105 0.000 2.370 195 V HA 0.243 4.359 4.120 -0.007 0.000 0.279 195 V C -2.392 173.699 176.094 -0.005 0.000 1.029 195 V CA -2.426 59.773 62.300 -0.169 0.000 0.870 195 V CB 1.076 32.611 31.823 -0.480 0.000 0.984 195 V HN 0.129 nan 8.190 nan 0.000 0.451 196 P HA 0.259 nan 4.420 nan 0.000 0.265 196 P C -0.570 176.817 177.300 0.145 0.000 1.193 196 P CA 0.285 63.426 63.100 0.069 0.000 0.765 196 P CB 0.342 32.063 31.700 0.034 0.000 0.823 197 I N -0.375 120.267 120.570 0.121 0.000 2.865 197 I HA 0.665 4.831 4.170 -0.007 0.000 0.302 197 I C -2.844 173.267 176.117 -0.009 0.000 1.140 197 I CA -3.492 57.858 61.300 0.083 0.000 1.021 197 I CB 2.613 40.659 38.000 0.078 0.000 1.233 197 I HN 0.058 nan 8.210 nan 0.000 0.427 198 P HA 0.036 nan 4.420 nan 0.000 0.269 198 P C 0.917 178.122 177.300 -0.158 0.000 1.209 198 P CA -0.261 62.771 63.100 -0.112 0.000 0.776 198 P CB 0.898 32.512 31.700 -0.144 0.000 0.876 199 C N 1.318 120.595 119.300 -0.040 0.000 2.422 199 C HA -0.123 4.333 4.460 -0.007 0.000 0.286 199 C C 2.552 177.523 174.990 -0.030 0.000 1.412 199 C CA 0.380 59.365 59.018 -0.054 0.000 1.786 199 C CB -2.593 25.129 27.740 -0.030 0.000 1.835 199 C HN 0.642 nan 8.230 nan 0.000 0.533 200 Y N 0.954 121.283 120.300 0.048 0.000 2.569 200 Y HA 0.192 4.738 4.550 -0.005 0.000 0.293 200 Y C 1.813 177.704 175.900 -0.016 0.000 1.144 200 Y CA 0.684 58.817 58.100 0.056 0.000 1.321 200 Y CB -0.894 37.689 38.460 0.204 0.000 0.982 200 Y HN 0.280 nan 8.280 nan 0.000 0.558 201 L N 0.880 121.848 121.223 -0.425 0.000 2.591 201 L HA 0.184 4.520 4.340 -0.007 0.000 0.228 201 L C 0.543 177.289 176.870 -0.207 0.000 1.133 201 L CA -0.155 54.470 54.840 -0.360 0.000 0.880 201 L CB -0.122 41.658 42.059 -0.465 0.000 1.033 201 L HN 0.172 nan 8.230 nan 0.000 0.450 202 I N 1.135 121.595 120.570 -0.185 0.000 2.683 202 I HA 0.094 4.260 4.170 -0.007 0.000 0.286 202 I C 0.463 176.455 176.117 -0.208 0.000 1.175 202 I CA 0.235 61.391 61.300 -0.240 0.000 1.429 202 I CB 0.548 38.333 38.000 -0.358 0.000 1.371 202 I HN 0.061 nan 8.210 nan 0.000 0.569 203 A N 7.105 129.802 122.820 -0.204 0.000 2.549 203 A HA 0.844 5.160 4.320 -0.007 0.000 0.297 203 A C -1.579 175.931 177.584 -0.123 0.000 1.061 203 A CA -0.489 51.435 52.037 -0.189 0.000 0.690 203 A CB 1.874 20.612 19.000 -0.437 0.000 1.287 203 A HN 0.560 nan 8.150 nan 0.000 0.402 204 L N 1.671 122.879 121.223 -0.025 0.000 2.455 204 L HA 0.852 5.188 4.340 -0.007 0.000 0.264 204 L C -1.487 175.386 176.870 0.005 0.000 0.968 204 L CA -0.563 54.224 54.840 -0.089 0.000 0.827 204 L CB 2.024 43.993 42.059 -0.149 0.000 1.317 204 L HN 1.063 nan 8.230 nan 0.000 0.407 205 V N 5.472 125.305 119.914 -0.136 0.000 2.789 205 V HA 0.843 4.959 4.120 -0.007 0.000 0.311 205 V C -1.539 174.353 176.094 -0.336 0.000 1.073 205 V CA -0.357 61.799 62.300 -0.240 0.000 0.921 205 V CB 2.408 33.992 31.823 -0.399 0.000 1.009 205 V HN 0.598 nan 8.190 nan 0.000 0.426 206 V N 5.790 125.486 119.914 -0.363 0.000 2.525 206 V HA 1.010 5.126 4.120 -0.007 0.000 0.299 206 V C 0.380 176.242 176.094 -0.387 0.000 1.034 206 V CA 0.448 62.593 62.300 -0.258 0.000 0.863 206 V CB 1.098 32.923 31.823 0.004 0.000 0.999 206 V HN 1.325 nan 8.190 nan 0.000 0.423 207 G N 2.703 111.278 108.800 -0.375 0.000 2.495 207 G HA2 0.608 4.564 3.960 -0.007 0.000 0.294 207 G HA3 0.608 4.564 3.960 -0.007 0.000 0.294 207 G C -0.903 173.901 174.900 -0.161 0.000 1.397 207 G CA -0.110 44.771 45.100 -0.364 0.000 0.790 207 G HN 1.023 nan 8.290 nan 0.000 0.486 208 A N 0.565 123.355 122.820 -0.051 0.000 2.990 208 A HA 0.609 4.925 4.320 -0.007 0.000 0.282 208 A C 0.207 177.817 177.584 0.042 0.000 1.688 208 A CA 0.024 52.016 52.037 -0.074 0.000 1.391 208 A CB -0.982 17.962 19.000 -0.093 0.000 1.112 208 A HN 0.501 nan 8.150 nan 0.000 0.588 209 L N 1.652 122.904 121.223 0.047 0.000 2.334 209 L HA 0.537 4.873 4.340 -0.007 0.000 0.275 209 L C 0.118 177.129 176.870 0.235 0.000 1.036 209 L CA -0.534 54.402 54.840 0.160 0.000 0.807 209 L CB 1.501 43.640 42.059 0.133 0.000 1.231 209 L HN 0.573 nan 8.230 nan 0.000 0.438 210 E N 1.245 121.588 120.200 0.239 0.000 2.392 210 E HA 0.583 4.928 4.350 -0.007 0.000 0.269 210 E C -1.318 175.261 176.600 -0.035 0.000 0.924 210 E CA -0.700 55.776 56.400 0.126 0.000 0.784 210 E CB 2.407 32.133 29.700 0.044 0.000 1.292 210 E HN 0.562 nan 8.360 nan 0.000 0.447 211 S N 0.528 116.004 115.700 -0.374 0.000 2.548 211 S HA 0.726 5.192 4.470 -0.007 0.000 0.286 211 S C -0.527 173.814 174.600 -0.432 0.000 1.098 211 S CA -0.993 56.733 58.200 -0.790 0.000 0.930 211 S CB 2.716 64.868 63.200 -1.748 0.000 1.070 211 S HN 0.549 nan 8.310 nan 0.000 0.480 212 R N 0.796 121.086 120.500 -0.351 0.000 2.686 212 R HA 0.424 4.760 4.340 -0.007 0.000 0.283 212 R C -1.159 175.039 176.300 -0.170 0.000 0.978 212 R CA -0.539 55.445 56.100 -0.194 0.000 0.897 212 R CB 1.836 32.079 30.300 -0.096 0.000 1.192 212 R HN 0.866 nan 8.270 nan 0.000 0.457 213 Q N 3.890 123.624 119.800 -0.110 0.000 2.267 213 Q HA 0.247 4.583 4.340 -0.007 0.000 0.255 213 Q C 0.476 176.463 176.000 -0.022 0.000 0.923 213 Q CA -0.108 55.654 55.803 -0.068 0.000 0.925 213 Q CB 1.011 29.723 28.738 -0.044 0.000 1.195 213 Q HN 0.776 nan 8.270 nan 0.000 0.417 214 I N 0.019 120.592 120.570 0.004 0.000 4.327 214 I HA 0.591 4.757 4.170 -0.007 0.000 0.331 214 I C 0.372 176.513 176.117 0.040 0.000 1.348 214 I CA -0.224 61.094 61.300 0.031 0.000 1.152 214 I CB 1.046 39.082 38.000 0.060 0.000 1.151 214 I HN 0.538 nan 8.210 nan 0.000 0.410 215 G N 1.357 110.182 108.800 0.042 0.000 2.619 215 G HA2 0.418 4.374 3.960 -0.007 0.000 0.305 215 G HA3 0.418 4.374 3.960 -0.007 0.000 0.305 215 G C -2.675 172.251 174.900 0.043 0.000 1.330 215 G CA -0.382 44.743 45.100 0.041 0.000 0.789 215 G HN -0.225 nan 8.290 nan 0.000 0.487 216 P HA 0.014 nan 4.420 nan 0.000 0.226 216 P C 0.795 178.133 177.300 0.064 0.000 1.153 216 P CA 0.819 63.947 63.100 0.047 0.000 0.777 216 P CB 0.180 31.905 31.700 0.042 0.000 0.794 217 R N -2.347 118.199 120.500 0.076 0.000 2.615 217 R HA 0.367 4.703 4.340 -0.007 0.000 0.448 217 R C -0.695 175.683 176.300 0.132 0.000 1.009 217 R CA -0.312 55.853 56.100 0.109 0.000 1.111 217 R CB -0.270 30.100 30.300 0.118 0.000 1.461 217 R HN -0.203 nan 8.270 nan 0.000 0.587 218 T N 1.639 116.257 114.554 0.108 0.000 2.928 218 T HA 0.469 4.815 4.350 -0.007 0.000 0.296 218 T C -1.328 173.407 174.700 0.057 0.000 1.000 218 T CA -0.555 61.616 62.100 0.118 0.000 0.989 218 T CB 1.898 70.861 68.868 0.158 0.000 1.005 218 T HN -0.047 nan 8.240 nan 0.000 0.442 219 L N 3.589 124.831 121.223 0.032 0.000 2.346 219 L HA 0.651 4.987 4.340 -0.007 0.000 0.276 219 L C 0.092 176.893 176.870 -0.114 0.000 1.006 219 L CA -1.015 53.753 54.840 -0.119 0.000 0.817 219 L CB 1.788 43.675 42.059 -0.287 0.000 1.272 219 L HN 0.586 nan 8.230 nan 0.000 0.421 220 V N -0.892 118.949 119.914 -0.122 0.000 2.607 220 V HA 0.578 4.694 4.120 -0.007 0.000 0.289 220 V C -1.101 174.880 176.094 -0.189 0.000 1.053 220 V CA -0.635 61.650 62.300 -0.026 0.000 0.996 220 V CB 0.874 32.763 31.823 0.109 0.000 0.995 220 V HN 0.696 nan 8.190 nan 0.000 0.476 221 W N 2.976 124.273 121.300 -0.005 0.000 2.739 221 W HA 0.781 5.437 4.660 -0.007 0.000 0.331 221 W C 0.178 176.680 176.519 -0.029 0.000 1.049 221 W CA 0.222 57.551 57.345 -0.026 0.000 1.234 221 W CB 2.216 31.632 29.460 -0.074 0.000 1.404 221 W HN 1.103 nan 8.180 nan 0.000 0.477 222 S N -0.093 115.744 115.700 0.228 0.000 2.694 222 S HA 0.426 4.892 4.470 -0.007 0.000 0.273 222 S C -0.865 173.830 174.600 0.157 0.000 1.180 222 S CA -1.295 57.001 58.200 0.161 0.000 0.864 222 S CB 1.371 64.634 63.200 0.105 0.000 1.198 222 S HN 0.447 nan 8.310 nan 0.000 0.499 223 E N 0.905 121.186 120.200 0.135 0.000 2.408 223 E HA 0.155 4.501 4.350 -0.007 0.000 0.259 223 E C 0.933 177.583 176.600 0.085 0.000 1.110 223 E CA -0.274 56.199 56.400 0.121 0.000 0.929 223 E CB 0.568 30.332 29.700 0.107 0.000 0.971 223 E HN 0.652 nan 8.360 nan 0.000 0.438 224 K N 2.014 122.459 120.400 0.076 0.000 2.089 224 K HA -0.232 4.084 4.320 -0.007 0.000 0.210 224 K C 1.360 177.985 176.600 0.042 0.000 1.048 224 K CA 1.913 58.233 56.287 0.054 0.000 0.926 224 K CB 0.077 32.609 32.500 0.054 0.000 0.714 224 K HN 0.455 nan 8.250 nan 0.000 0.448 225 E N 0.040 120.266 120.200 0.043 0.000 2.482 225 E HA -0.149 4.197 4.350 -0.007 0.000 0.196 225 E C 1.026 177.642 176.600 0.027 0.000 1.047 225 E CA 0.786 57.205 56.400 0.030 0.000 0.869 225 E CB 0.138 29.855 29.700 0.028 0.000 0.836 225 E HN 0.394 nan 8.360 nan 0.000 0.520 226 Q N -0.014 119.807 119.800 0.036 0.000 2.247 226 Q HA 0.178 4.514 4.340 -0.007 0.000 0.211 226 Q C 1.812 177.837 176.000 0.042 0.000 0.861 226 Q CA 0.011 55.836 55.803 0.037 0.000 0.949 226 Q CB 0.836 29.602 28.738 0.047 0.000 1.115 226 Q HN 0.068 nan 8.270 nan 0.000 0.507 227 V N 0.331 120.266 119.914 0.036 0.000 2.307 227 V HA -0.234 3.882 4.120 -0.007 0.000 0.245 227 V C 2.114 178.223 176.094 0.026 0.000 1.045 227 V CA 2.087 64.406 62.300 0.032 0.000 1.024 227 V CB -0.231 31.600 31.823 0.012 0.000 0.651 227 V HN 0.449 nan 8.190 nan 0.000 0.449 228 E N 0.457 120.667 120.200 0.017 0.000 2.031 228 E HA -0.300 4.046 4.350 -0.007 0.000 0.193 228 E C 2.307 178.921 176.600 0.024 0.000 0.994 228 E CA 1.762 58.171 56.400 0.015 0.000 0.800 228 E CB -0.107 29.593 29.700 0.000 0.000 0.752 228 E HN 0.536 nan 8.360 nan 0.000 0.447 229 K N -0.045 120.358 120.400 0.006 0.000 2.097 229 K HA -0.099 4.217 4.320 -0.007 0.000 0.206 229 K C 2.124 178.707 176.600 -0.028 0.000 1.049 229 K CA 1.651 57.934 56.287 -0.007 0.000 0.933 229 K CB 0.015 32.502 32.500 -0.022 0.000 0.717 229 K HN -0.007 nan 8.250 nan 0.000 0.442 230 S N 0.383 116.070 115.700 -0.022 0.000 2.406 230 S HA -0.053 4.413 4.470 -0.007 0.000 0.228 230 S C 1.969 176.556 174.600 -0.022 0.000 1.020 230 S CA 0.891 59.051 58.200 -0.067 0.000 0.965 230 S CB -0.077 63.223 63.200 0.167 0.000 0.798 230 S HN 0.503 nan 8.310 nan 0.000 0.488 231 A N 0.372 123.223 122.820 0.053 0.000 1.969 231 A HA -0.072 4.244 4.320 -0.007 0.000 0.218 231 A C 1.914 179.532 177.584 0.056 0.000 1.169 231 A CA 1.242 53.324 52.037 0.075 0.000 0.635 231 A CB -0.685 18.350 19.000 0.058 0.000 0.810 231 A HN 0.599 nan 8.150 nan 0.000 0.445 232 Y N 0.135 120.391 120.300 -0.073 0.000 2.206 232 Y HA -0.035 4.511 4.550 -0.007 0.000 0.292 232 Y C 2.307 178.129 175.900 -0.131 0.000 1.123 232 Y CA 1.939 59.995 58.100 -0.073 0.000 1.142 232 Y CB -0.246 38.172 38.460 -0.070 0.000 1.006 232 Y HN 0.349 nan 8.280 nan 0.000 0.518 233 E N 0.106 120.194 120.200 -0.188 0.000 2.097 233 E HA -0.196 4.150 4.350 -0.007 0.000 0.196 233 E C 0.965 177.278 176.600 -0.479 0.000 1.000 233 E CA 1.780 57.905 56.400 -0.459 0.000 0.804 233 E CB -0.408 28.780 29.700 -0.854 0.000 0.740 233 E HN 0.470 nan 8.360 nan 0.000 0.454 234 F N 0.030 119.992 119.950 0.021 0.000 2.660 234 F HA 0.223 4.746 4.527 -0.007 0.000 0.297 234 F C 1.817 177.618 175.800 0.002 0.000 1.132 234 F CA 0.268 58.289 58.000 0.035 0.000 1.372 234 F CB -0.486 38.561 39.000 0.078 0.000 1.003 234 F HN -0.009 nan 8.300 nan 0.000 0.524 235 S N -0.671 115.040 115.700 0.018 0.000 2.469 235 S HA -0.198 4.268 4.470 -0.007 0.000 0.238 235 S C 1.400 176.008 174.600 0.012 0.000 0.998 235 S CA 1.136 59.325 58.200 -0.017 0.000 0.957 235 S CB -0.445 62.667 63.200 -0.148 0.000 0.764 235 S HN 0.521 nan 8.310 nan 0.000 0.514 236 E N 0.772 120.997 120.200 0.042 0.000 2.502 236 E HA 0.067 4.413 4.350 -0.007 0.000 0.194 236 E C 1.476 178.108 176.600 0.054 0.000 1.062 236 E CA 0.476 56.898 56.400 0.038 0.000 0.867 236 E CB -0.175 29.561 29.700 0.059 0.000 0.888 236 E HN 0.541 nan 8.360 nan 0.000 0.510 237 T N 1.079 115.689 114.554 0.094 0.000 2.622 237 T HA -0.250 4.096 4.350 -0.007 0.000 0.266 237 T C 1.775 176.485 174.700 0.017 0.000 1.047 237 T CA 1.731 63.883 62.100 0.086 0.000 1.159 237 T CB -0.211 68.758 68.868 0.169 0.000 0.863 237 T HN 0.190 nan 8.240 nan 0.000 0.422 238 E N 1.652 121.867 120.200 0.025 0.000 2.086 238 E HA -0.180 4.166 4.350 -0.007 0.000 0.200 238 E C 2.318 178.904 176.600 -0.023 0.000 1.012 238 E CA 2.138 58.536 56.400 -0.004 0.000 0.812 238 E CB -0.511 29.195 29.700 0.011 0.000 0.743 238 E HN 0.579 nan 8.360 nan 0.000 0.453 239 S N -0.724 114.965 115.700 -0.020 0.000 2.423 239 S HA -0.136 4.330 4.470 -0.007 0.000 0.231 239 S C 2.124 176.697 174.600 -0.045 0.000 1.014 239 S CA 1.246 59.425 58.200 -0.035 0.000 0.965 239 S CB -0.352 62.820 63.200 -0.047 0.000 0.785 239 S HN 0.299 nan 8.310 nan 0.000 0.495 240 M N 0.754 120.331 119.600 -0.039 0.000 2.175 240 M HA 0.077 4.553 4.480 -0.007 0.000 0.264 240 M C 2.076 178.343 176.300 -0.055 0.000 1.063 240 M CA 1.237 56.513 55.300 -0.039 0.000 1.119 240 M CB -0.570 32.023 32.600 -0.012 0.000 1.377 240 M HN 0.314 nan 8.290 nan 0.000 0.415 241 L N -0.172 121.000 121.223 -0.084 0.000 2.056 241 L HA -0.209 4.127 4.340 -0.007 0.000 0.207 241 L C 2.425 179.287 176.870 -0.012 0.000 1.078 241 L CA 1.360 56.150 54.840 -0.082 0.000 0.749 241 L CB -0.536 41.413 42.059 -0.184 0.000 0.901 241 L HN 0.216 nan 8.230 nan 0.000 0.433 242 K N 0.218 120.604 120.400 -0.023 0.000 2.063 242 K HA -0.175 4.141 4.320 -0.007 0.000 0.208 242 K C 2.026 178.608 176.600 -0.029 0.000 1.048 242 K CA 1.520 57.802 56.287 -0.009 0.000 0.928 242 K CB -0.215 32.278 32.500 -0.013 0.000 0.713 242 K HN 0.231 nan 8.250 nan 0.000 0.442 243 I N 0.473 121.014 120.570 -0.049 0.000 2.252 243 I HA -0.232 3.934 4.170 -0.007 0.000 0.245 243 I C 2.383 178.423 176.117 -0.128 0.000 1.102 243 I CA 1.008 62.265 61.300 -0.070 0.000 1.385 243 I CB -0.288 37.676 38.000 -0.059 0.000 1.064 243 I HN 0.130 nan 8.210 nan 0.000 0.414 244 A N 0.299 123.030 122.820 -0.149 0.000 1.969 244 A HA -0.199 4.117 4.320 -0.007 0.000 0.218 244 A C 2.240 179.423 177.584 -0.668 0.000 1.169 244 A CA 1.512 53.330 52.037 -0.365 0.000 0.635 244 A CB -0.500 18.380 19.000 -0.200 0.000 0.810 244 A HN 0.429 nan 8.150 nan 0.000 0.445 245 E N -0.639 119.419 120.200 -0.237 0.000 2.072 245 E HA -0.213 4.133 4.350 -0.007 0.000 0.191 245 E C 1.687 178.207 176.600 -0.133 0.000 0.985 245 E CA 1.185 57.554 56.400 -0.052 0.000 0.801 245 E CB -0.152 29.647 29.700 0.164 0.000 0.750 245 E HN 0.686 nan 8.360 nan 0.000 0.452 246 D N 0.466 120.794 120.400 -0.120 0.000 2.144 246 D HA -0.125 4.511 4.640 -0.007 0.000 0.199 246 D C 1.860 178.070 176.300 -0.150 0.000 0.984 246 D CA 0.895 54.837 54.000 -0.098 0.000 0.834 246 D CB 0.058 40.816 40.800 -0.069 0.000 0.955 246 D HN 0.091 nan 8.370 nan 0.000 0.465 247 L N -1.010 120.072 121.223 -0.236 0.000 2.162 247 L HA 0.200 4.536 4.340 -0.007 0.000 0.205 247 L C 2.374 179.053 176.870 -0.319 0.000 1.086 247 L CA 1.145 55.843 54.840 -0.237 0.000 0.778 247 L CB -0.210 41.716 42.059 -0.221 0.000 0.928 247 L HN 0.154 nan 8.230 nan 0.000 0.446 248 G N -1.160 107.275 108.800 -0.608 0.000 2.921 248 G HA2 0.438 4.394 3.960 -0.007 0.000 0.213 248 G HA3 0.438 4.394 3.960 -0.007 0.000 0.213 248 G C 0.703 175.380 174.900 -0.373 0.000 1.143 248 G CA 0.510 45.145 45.100 -0.775 0.000 0.764 248 G HN 0.504 nan 8.290 nan 0.000 0.542 249 G N -0.261 108.439 108.800 -0.167 0.000 2.631 249 G HA2 -0.011 3.945 3.960 -0.007 0.000 0.504 249 G HA3 -0.011 3.945 3.960 -0.007 0.000 0.504 249 G C -3.033 172.108 174.900 0.402 0.000 1.306 249 G CA -0.710 44.455 45.100 0.109 0.000 0.897 249 G HN 0.190 nan 8.290 nan 0.000 0.520 250 P HA 0.247 nan 4.420 nan 0.000 0.264 250 P C -0.482 177.086 177.300 0.447 0.000 1.183 250 P CA 0.141 63.435 63.100 0.324 0.000 0.763 250 P CB 0.213 32.006 31.700 0.156 0.000 0.807 251 Y N 4.143 124.637 120.300 0.323 0.000 2.436 251 Y HA 0.210 4.756 4.550 -0.007 0.000 0.336 251 Y C 1.145 177.047 175.900 0.005 0.000 1.049 251 Y CA -0.040 58.133 58.100 0.122 0.000 1.294 251 Y CB 0.447 39.029 38.460 0.202 0.000 1.179 251 Y HN 0.204 nan 8.280 nan 0.000 0.520 252 V N 3.001 122.553 119.914 -0.604 0.000 3.621 252 V HA 0.106 4.222 4.120 -0.007 0.000 0.285 252 V C 0.355 176.011 176.094 -0.731 0.000 1.346 252 V CA 0.019 61.960 62.300 -0.598 0.000 1.104 252 V CB -0.771 30.664 31.823 -0.647 0.000 0.913 252 V HN 0.842 nan 8.190 nan 0.000 0.432 253 W N 1.162 122.040 121.300 -0.704 0.000 3.278 253 W HA 0.666 5.322 4.660 -0.007 0.000 0.308 253 W C 1.862 178.321 176.519 -0.100 0.000 1.253 253 W CA 0.600 57.680 57.345 -0.443 0.000 1.759 253 W CB 0.289 29.401 29.460 -0.579 0.000 1.093 253 W HN 0.493 nan 8.180 nan 0.000 0.648 254 G N 0.734 109.632 108.800 0.164 0.000 4.766 254 G HA2 -0.401 3.555 3.960 -0.007 0.000 0.314 254 G HA3 -0.401 3.555 3.960 -0.007 0.000 0.314 254 G C 0.274 175.409 174.900 0.392 0.000 1.427 254 G CA 0.573 45.815 45.100 0.236 0.000 1.024 254 G HN 0.201 nan 8.290 nan 0.000 0.754 255 Q N 0.091 120.110 119.800 0.365 0.000 2.235 255 Q HA 0.684 5.020 4.340 -0.007 0.000 0.250 255 Q C -1.183 175.091 176.000 0.456 0.000 0.909 255 Q CA -0.635 55.374 55.803 0.343 0.000 0.910 255 Q CB 1.007 29.889 28.738 0.241 0.000 1.223 255 Q HN 0.605 nan 8.270 nan 0.000 0.432 256 Y N 3.194 123.612 120.300 0.197 0.000 2.842 256 Y HA 0.358 4.904 4.550 -0.007 0.000 0.334 256 Y C -1.210 174.757 175.900 0.112 0.000 1.019 256 Y CA -0.784 57.390 58.100 0.123 0.000 1.258 256 Y CB 0.556 38.958 38.460 -0.097 0.000 1.106 256 Y HN 0.644 nan 8.280 nan 0.000 0.545 257 D N 3.725 124.009 120.400 -0.194 0.000 2.340 257 D HA 0.486 5.122 4.640 -0.007 0.000 0.251 257 D C -0.842 175.319 176.300 -0.231 0.000 1.080 257 D CA -0.123 53.846 54.000 -0.051 0.000 0.971 257 D CB 1.759 42.691 40.800 0.221 0.000 1.137 257 D HN 0.497 nan 8.370 nan 0.000 0.475 258 L N 1.115 122.326 121.223 -0.020 0.000 2.365 258 L HA 0.449 4.785 4.340 -0.007 0.000 0.273 258 L C -1.034 175.869 176.870 0.055 0.000 1.000 258 L CA -1.040 53.759 54.840 -0.069 0.000 0.819 258 L CB 1.856 43.854 42.059 -0.102 0.000 1.284 258 L HN 0.109 nan 8.230 nan 0.000 0.418 259 L N 4.156 125.340 121.223 -0.064 0.000 2.313 259 L HA 0.580 4.916 4.340 -0.007 0.000 0.283 259 L C -0.877 175.869 176.870 -0.207 0.000 1.013 259 L CA -0.302 54.451 54.840 -0.146 0.000 0.816 259 L CB 1.846 43.600 42.059 -0.508 0.000 1.236 259 L HN 0.258 nan 8.230 nan 0.000 0.419 260 V N 6.581 126.448 119.914 -0.079 0.000 2.348 260 V HA 0.342 4.458 4.120 -0.007 0.000 0.270 260 V C 0.430 176.433 176.094 -0.150 0.000 1.037 260 V CA -0.446 61.818 62.300 -0.060 0.000 0.872 260 V CB 0.841 32.733 31.823 0.115 0.000 1.002 260 V HN 0.667 nan 8.190 nan 0.000 0.464 261 L N 7.339 128.377 121.223 -0.308 0.000 2.468 261 L HA 0.426 4.762 4.340 -0.007 0.000 0.254 261 L C -1.967 174.750 176.870 -0.255 0.000 1.171 261 L CA -1.416 53.195 54.840 -0.383 0.000 0.809 261 L CB 0.132 41.737 42.059 -0.756 0.000 1.155 261 L HN 0.407 nan 8.230 nan 0.000 0.473 262 P HA 0.094 nan 4.420 nan 0.000 0.271 262 P C -2.231 175.027 177.300 -0.070 0.000 1.244 262 P CA -1.021 61.947 63.100 -0.219 0.000 0.793 262 P CB -0.093 31.420 31.700 -0.312 0.000 0.984 263 P HA -0.094 nan 4.420 nan 0.000 0.226 263 P C 0.983 178.332 177.300 0.082 0.000 1.153 263 P CA 1.226 64.354 63.100 0.047 0.000 0.777 263 P CB -0.363 31.368 31.700 0.051 0.000 0.794 264 S N -1.835 113.942 115.700 0.129 0.000 2.607 264 S HA -0.009 4.457 4.470 -0.007 0.000 0.224 264 S C 0.499 175.232 174.600 0.222 0.000 0.969 264 S CA -0.486 57.827 58.200 0.189 0.000 0.927 264 S CB -1.359 61.997 63.200 0.260 0.000 0.772 264 S HN -0.036 nan 8.310 nan 0.000 0.533 265 F N 4.666 124.570 119.950 -0.077 0.000 2.590 265 F HA 0.256 4.779 4.527 -0.006 0.000 0.389 265 F C -1.773 173.903 175.800 -0.207 0.000 1.049 265 F CA -2.445 55.414 58.000 -0.235 0.000 1.199 265 F CB 0.731 39.486 39.000 -0.408 0.000 1.058 265 F HN 0.026 nan 8.300 nan 0.000 0.556 266 P HA -0.081 nan 4.420 nan 0.000 0.233 266 P C -0.963 175.580 177.300 -1.261 0.000 1.167 266 P CA 1.311 63.801 63.100 -1.016 0.000 0.770 266 P CB -0.021 30.973 31.700 -1.178 0.000 0.837 267 Y N -1.679 117.996 120.300 -1.042 0.000 2.549 267 Y HA 0.557 5.103 4.550 -0.008 0.000 0.339 267 Y C 2.065 177.817 175.900 -0.245 0.000 1.053 267 Y CA -0.538 57.198 58.100 -0.608 0.000 1.105 267 Y CB 0.536 38.678 38.460 -0.530 0.000 1.258 267 Y HN -0.292 nan 8.280 nan 0.000 0.478 268 G N 0.334 109.151 108.800 0.029 0.000 2.404 268 G HA2 0.279 4.235 3.960 -0.007 0.000 0.215 268 G HA3 0.279 4.235 3.960 -0.007 0.000 0.215 268 G C 0.412 175.459 174.900 0.245 0.000 1.174 268 G CA 0.906 46.047 45.100 0.068 0.000 0.780 268 G HN 0.928 nan 8.290 nan 0.000 0.537 269 G N -1.704 107.272 108.800 0.292 0.000 2.692 269 G HA2 0.543 4.499 3.960 -0.007 0.000 0.291 269 G HA3 0.543 4.499 3.960 -0.007 0.000 0.291 269 G C -1.684 173.416 174.900 0.333 0.000 1.423 269 G CA -0.721 44.587 45.100 0.348 0.000 0.843 269 G HN 0.339 nan 8.290 nan 0.000 0.486 270 M N 1.402 121.173 119.600 0.285 0.000 2.206 270 M HA 0.335 4.811 4.480 -0.007 0.000 0.272 270 M C 0.041 176.356 176.300 0.025 0.000 1.012 270 M CA -0.780 54.599 55.300 0.133 0.000 0.986 270 M CB 1.888 34.578 32.600 0.152 0.000 1.740 270 M HN 0.538 nan 8.290 nan 0.000 0.472 271 E N 2.530 122.740 120.200 0.018 0.000 2.888 271 E HA 0.028 4.374 4.350 -0.007 0.000 0.271 271 E C -1.090 175.419 176.600 -0.151 0.000 1.527 271 E CA 0.081 56.486 56.400 0.009 0.000 1.700 271 E CB -1.118 28.613 29.700 0.052 0.000 1.410 271 E HN 0.822 nan 8.360 nan 0.000 0.445 272 N N 3.503 122.059 118.700 -0.240 0.000 2.447 272 N HA 0.041 4.777 4.740 -0.007 0.000 0.263 272 N C -2.383 172.949 175.510 -0.297 0.000 1.226 272 N CA -0.998 51.851 53.050 -0.335 0.000 0.906 272 N CB 0.441 38.595 38.487 -0.555 0.000 1.060 272 N HN 0.204 nan 8.380 nan 0.000 0.468 273 P HA -0.086 nan 4.420 nan 0.000 0.262 273 P C 0.104 177.284 177.300 -0.199 0.000 1.182 273 P CA 0.045 62.864 63.100 -0.469 0.000 0.761 273 P CB 0.368 31.697 31.700 -0.618 0.000 0.795 274 C N 0.958 120.193 119.300 -0.107 0.000 5.082 274 C HA -0.194 4.262 4.460 -0.007 0.000 0.267 274 C C 0.477 175.428 174.990 -0.064 0.000 1.720 274 C CA 0.628 59.666 59.018 0.032 0.000 1.665 274 C CB -2.603 25.191 27.740 0.090 0.000 2.220 274 C HN 0.675 nan 8.230 nan 0.000 0.596 275 L N 0.862 122.000 121.223 -0.142 0.000 2.422 275 L HA 0.423 4.759 4.340 -0.007 0.000 0.263 275 L C 0.038 176.879 176.870 -0.049 0.000 1.372 275 L CA 0.415 55.199 54.840 -0.093 0.000 0.857 275 L CB 0.537 42.605 42.059 0.016 0.000 1.024 275 L HN 0.170 nan 8.230 nan 0.000 0.507 276 T N 3.451 117.876 114.554 -0.214 0.000 2.888 276 T HA 0.320 4.666 4.350 -0.007 0.000 0.301 276 T C -0.212 174.581 174.700 0.155 0.000 1.001 276 T CA 0.628 62.695 62.100 -0.055 0.000 1.147 276 T CB -0.050 68.792 68.868 -0.043 0.000 0.931 276 T HN 0.141 nan 8.240 nan 0.000 0.541 277 F N 3.533 123.363 119.950 -0.199 0.000 2.408 277 F HA 0.539 5.062 4.527 -0.006 0.000 0.344 277 F C 0.537 176.159 175.800 -0.297 0.000 1.112 277 F CA -1.586 56.190 58.000 -0.373 0.000 1.096 277 F CB 0.753 39.367 39.000 -0.643 0.000 1.129 277 F HN 0.269 nan 8.300 nan 0.000 0.486 278 V N -0.702 119.107 119.914 -0.175 0.000 3.040 278 V HA 0.666 4.782 4.120 -0.007 0.000 0.312 278 V C -0.206 175.893 176.094 0.010 0.000 1.115 278 V CA -0.923 61.367 62.300 -0.015 0.000 0.998 278 V CB 1.397 33.174 31.823 -0.076 0.000 1.042 278 V HN 0.713 nan 8.190 nan 0.000 0.433 279 T N 2.667 117.348 114.554 0.212 0.000 2.907 279 T HA 0.393 4.739 4.350 -0.007 0.000 0.298 279 T C -1.222 173.574 174.700 0.159 0.000 1.017 279 T CA -1.001 61.221 62.100 0.204 0.000 1.118 279 T CB 1.214 70.189 68.868 0.177 0.000 0.948 279 T HN 0.839 nan 8.240 nan 0.000 0.531 280 P HA 0.015 nan 4.420 nan 0.000 0.237 280 P C 1.111 178.493 177.300 0.136 0.000 1.178 280 P CA 0.628 63.802 63.100 0.123 0.000 0.766 280 P CB -0.324 31.415 31.700 0.065 0.000 0.876 281 T N -3.597 111.050 114.554 0.156 0.000 3.160 281 T HA 0.090 4.436 4.350 -0.007 0.000 0.257 281 T C 1.610 176.432 174.700 0.203 0.000 1.147 281 T CA 0.149 62.360 62.100 0.186 0.000 1.064 281 T CB -0.946 68.091 68.868 0.282 0.000 0.949 281 T HN 0.058 nan 8.240 nan 0.000 0.526 282 L N 0.009 121.365 121.223 0.221 0.000 2.492 282 L HA 0.307 4.643 4.340 -0.007 0.000 0.223 282 L C 0.977 177.946 176.870 0.166 0.000 1.132 282 L CA 0.345 55.340 54.840 0.257 0.000 0.850 282 L CB -0.257 42.058 42.059 0.426 0.000 0.966 282 L HN 0.325 nan 8.230 nan 0.000 0.454 283 L N 0.816 122.102 121.223 0.106 0.000 2.391 283 L HA 0.143 4.479 4.340 -0.007 0.000 0.249 283 L C 1.504 178.383 176.870 0.015 0.000 1.308 283 L CA -0.393 54.450 54.840 0.005 0.000 1.209 283 L CB 0.194 42.257 42.059 0.006 0.000 1.401 283 L HN 0.072 nan 8.230 nan 0.000 0.416 284 A N 0.955 123.788 122.820 0.022 0.000 2.169 284 A HA 0.307 4.623 4.320 -0.007 0.000 0.212 284 A C 1.848 179.439 177.584 0.011 0.000 1.153 284 A CA 0.794 52.844 52.037 0.021 0.000 0.756 284 A CB -0.056 18.957 19.000 0.022 0.000 0.813 284 A HN 0.793 nan 8.150 nan 0.000 0.471 285 G N 0.038 108.849 108.800 0.019 0.000 2.195 285 G HA2 -0.275 3.681 3.960 -0.007 0.000 0.246 285 G HA3 -0.275 3.681 3.960 -0.007 0.000 0.246 285 G C 0.245 175.210 174.900 0.107 0.000 0.984 285 G CA 0.896 46.011 45.100 0.025 0.000 0.633 285 G HN 0.918 nan 8.290 nan 0.000 0.525 286 D N -0.535 119.931 120.400 0.109 0.000 2.556 286 D HA 0.237 4.873 4.640 -0.007 0.000 0.237 286 D C 1.025 177.383 176.300 0.097 0.000 1.296 286 D CA 0.383 54.465 54.000 0.137 0.000 0.807 286 D CB -0.411 40.419 40.800 0.051 0.000 1.084 286 D HN 0.482 nan 8.370 nan 0.000 0.510 287 K N -0.230 120.209 120.400 0.064 0.000 3.472 287 K HA -0.248 4.068 4.320 -0.007 0.000 0.315 287 K C 1.263 177.920 176.600 0.095 0.000 1.320 287 K CA 1.145 57.455 56.287 0.039 0.000 0.962 287 K CB -2.275 30.223 32.500 -0.003 0.000 1.251 287 K HN 0.330 nan 8.250 nan 0.000 0.443 288 S N 0.591 116.324 115.700 0.055 0.000 2.442 288 S HA -0.080 4.386 4.470 -0.007 0.000 0.236 288 S C 1.347 176.043 174.600 0.159 0.000 1.007 288 S CA 0.916 59.135 58.200 0.031 0.000 0.965 288 S CB -0.137 62.938 63.200 -0.209 0.000 0.773 288 S HN 0.419 nan 8.310 nan 0.000 0.504 289 L N 2.498 123.818 121.223 0.162 0.000 2.728 289 L HA 0.274 4.609 4.340 -0.007 0.000 0.235 289 L C 1.915 178.950 176.870 0.275 0.000 1.197 289 L CA 0.224 55.195 54.840 0.218 0.000 0.992 289 L CB -0.301 41.874 42.059 0.193 0.000 1.263 289 L HN 0.430 nan 8.230 nan 0.000 0.484 290 S N -0.835 115.043 115.700 0.296 0.000 2.555 290 S HA -0.135 4.331 4.470 -0.007 0.000 0.230 290 S C 1.717 176.493 174.600 0.292 0.000 0.978 290 S CA 0.611 59.006 58.200 0.324 0.000 0.934 290 S CB -0.444 62.944 63.200 0.313 0.000 0.766 290 S HN 0.665 nan 8.310 nan 0.000 0.533 291 N N 2.089 120.963 118.700 0.289 0.000 2.289 291 N HA -0.109 4.627 4.740 -0.007 0.000 0.184 291 N C 1.490 177.139 175.510 0.230 0.000 1.016 291 N CA 1.302 54.506 53.050 0.258 0.000 0.872 291 N CB -0.728 37.898 38.487 0.232 0.000 0.973 291 N HN 0.411 nan 8.380 nan 0.000 0.433 292 V N 1.617 121.660 119.914 0.215 0.000 2.343 292 V HA -0.182 3.934 4.120 -0.007 0.000 0.247 292 V C 2.563 178.796 176.094 0.233 0.000 1.051 292 V CA 1.015 63.434 62.300 0.199 0.000 1.036 292 V CB -0.404 31.519 31.823 0.166 0.000 0.654 292 V HN 0.210 nan 8.190 nan 0.000 0.451 293 I N 0.825 121.516 120.570 0.202 0.000 2.226 293 I HA -0.193 3.973 4.170 -0.007 0.000 0.245 293 I C 2.717 178.945 176.117 0.185 0.000 1.100 293 I CA 1.885 63.288 61.300 0.172 0.000 1.374 293 I CB -1.808 36.280 38.000 0.146 0.000 1.057 293 I HN 0.301 nan 8.210 nan 0.000 0.413 294 A N -0.011 122.923 122.820 0.189 0.000 1.933 294 A HA -0.283 4.033 4.320 -0.007 0.000 0.218 294 A C 2.322 180.009 177.584 0.173 0.000 1.175 294 A CA 2.111 54.242 52.037 0.156 0.000 0.628 294 A CB -1.090 18.011 19.000 0.169 0.000 0.814 294 A HN 0.569 nan 8.150 nan 0.000 0.444 295 H N -0.361 118.785 119.070 0.127 0.000 2.326 295 H HA -0.075 4.477 4.556 -0.007 0.000 0.301 295 H C 1.975 177.393 175.328 0.150 0.000 1.081 295 H CA 1.808 57.927 56.048 0.118 0.000 1.334 295 H CB 0.100 29.950 29.762 0.146 0.000 1.385 295 H HN 0.364 nan 8.280 nan 0.000 0.504 296 E N 0.587 120.990 120.200 0.338 0.000 2.106 296 E HA -0.134 4.212 4.350 -0.007 0.000 0.192 296 E C 2.557 179.323 176.600 0.278 0.000 0.984 296 E CA 0.927 57.545 56.400 0.362 0.000 0.806 296 E CB -0.332 29.587 29.700 0.365 0.000 0.750 296 E HN 0.597 nan 8.360 nan 0.000 0.458 297 I N 1.250 121.923 120.570 0.172 0.000 2.118 297 I HA -0.320 3.845 4.170 -0.007 0.000 0.241 297 I C 2.277 178.543 176.117 0.249 0.000 1.070 297 I CA 1.301 62.619 61.300 0.029 0.000 1.327 297 I CB -0.266 37.661 38.000 -0.122 0.000 1.034 297 I HN -0.016 nan 8.210 nan 0.000 0.405 298 S N -0.659 115.155 115.700 0.189 0.000 2.400 298 S HA -0.224 4.242 4.470 -0.007 0.000 0.232 298 S C 1.868 176.617 174.600 0.248 0.000 1.025 298 S CA 1.029 59.371 58.200 0.237 0.000 0.993 298 S CB -0.526 62.680 63.200 0.009 0.000 0.808 298 S HN 0.438 nan 8.310 nan 0.000 0.478 299 H N 1.210 120.360 119.070 0.134 0.000 2.489 299 H HA 0.069 4.621 4.556 -0.007 0.000 0.293 299 H C 2.152 177.498 175.328 0.030 0.000 1.066 299 H CA 1.005 57.099 56.048 0.077 0.000 1.305 299 H CB -0.331 29.449 29.762 0.030 0.000 1.386 299 H HN 0.316 nan 8.280 nan 0.000 0.551 300 S N -0.395 115.364 115.700 0.098 0.000 2.493 300 S HA -0.137 4.329 4.470 -0.007 0.000 0.243 300 S C 1.533 175.946 174.600 -0.311 0.000 0.991 300 S CA 0.652 58.694 58.200 -0.262 0.000 0.957 300 S CB -0.015 62.964 63.200 -0.368 0.000 0.756 300 S HN 0.556 nan 8.310 nan 0.000 0.521 301 W N 0.896 122.287 121.300 0.152 0.000 3.227 301 W HA 0.141 4.797 4.660 -0.007 0.000 0.246 301 W C 0.535 177.085 176.519 0.052 0.000 1.007 301 W CA 0.179 57.582 57.345 0.096 0.000 1.925 301 W CB -0.931 28.571 29.460 0.069 0.000 1.062 301 W HN 0.140 nan 8.180 nan 0.000 0.649 302 T N -0.301 114.450 114.554 0.329 0.000 2.875 302 T HA 0.588 4.934 4.350 -0.007 0.000 0.307 302 T C 0.635 175.490 174.700 0.259 0.000 1.013 302 T CA 0.580 62.812 62.100 0.219 0.000 0.970 302 T CB 0.876 69.881 68.868 0.229 0.000 0.986 302 T HN 0.385 nan 8.240 nan 0.000 0.536 303 G N 4.358 113.274 108.800 0.194 0.000 3.151 303 G HA2 -0.243 3.713 3.960 -0.007 0.000 0.197 303 G HA3 -0.243 3.713 3.960 -0.007 0.000 0.197 303 G C 0.923 175.907 174.900 0.140 0.000 1.682 303 G CA -0.165 45.082 45.100 0.245 0.000 1.205 303 G HN 0.531 nan 8.290 nan 0.000 0.510 304 N N 0.722 119.475 118.700 0.088 0.000 2.415 304 N HA 0.296 5.032 4.740 -0.007 0.000 0.176 304 N C 2.070 177.680 175.510 0.166 0.000 1.042 304 N CA 0.830 53.886 53.050 0.010 0.000 0.902 304 N CB 0.176 38.501 38.487 -0.271 0.000 0.986 304 N HN 0.475 nan 8.380 nan 0.000 0.447 305 L N -0.226 121.053 121.223 0.094 0.000 2.276 305 L HA 0.215 4.551 4.340 -0.007 0.000 0.194 305 L C 0.057 176.844 176.870 -0.137 0.000 1.099 305 L CA 0.426 55.219 54.840 -0.078 0.000 0.800 305 L CB 0.206 42.154 42.059 -0.186 0.000 0.994 305 L HN -0.162 nan 8.230 nan 0.000 0.475 306 V N 0.836 120.679 119.914 -0.118 0.000 2.364 306 V HA 0.242 4.358 4.120 -0.007 0.000 0.272 306 V C -0.234 175.808 176.094 -0.087 0.000 1.036 306 V CA -0.215 61.986 62.300 -0.164 0.000 0.880 306 V CB 1.157 32.784 31.823 -0.327 0.000 0.991 306 V HN 0.245 nan 8.190 nan 0.000 0.460 307 T N 4.803 119.308 114.554 -0.081 0.000 2.888 307 T HA 0.323 4.669 4.350 -0.007 0.000 0.284 307 T C 0.122 174.758 174.700 -0.106 0.000 1.017 307 T CA -0.701 61.375 62.100 -0.039 0.000 1.022 307 T CB 0.907 69.778 68.868 0.004 0.000 1.013 307 T HN 0.864 nan 8.240 nan 0.000 0.465 308 N N 2.238 120.876 118.700 -0.105 0.000 2.411 308 N HA 0.002 4.738 4.740 -0.007 0.000 0.261 308 N C 0.879 176.260 175.510 -0.215 0.000 1.248 308 N CA -0.395 52.564 53.050 -0.151 0.000 0.885 308 N CB 1.192 39.621 38.487 -0.096 0.000 1.062 308 N HN 0.584 nan 8.380 nan 0.000 0.471 309 K N 1.204 121.504 120.400 -0.167 0.000 2.155 309 K HA -0.093 4.223 4.320 -0.007 0.000 0.203 309 K C 0.584 177.079 176.600 -0.176 0.000 1.052 309 K CA 1.303 57.499 56.287 -0.152 0.000 0.948 309 K CB 0.094 32.520 32.500 -0.122 0.000 0.728 309 K HN 0.864 nan 8.250 nan 0.000 0.448 310 T N -5.060 109.424 114.554 -0.116 0.000 2.812 310 T HA 0.211 4.557 4.350 -0.007 0.000 0.294 310 T C -0.050 174.498 174.700 -0.254 0.000 1.159 310 T CA -0.929 61.042 62.100 -0.215 0.000 1.008 310 T CB 0.212 69.087 68.868 0.012 0.000 1.289 310 T HN 0.264 nan 8.240 nan 0.000 0.514 311 W N 0.191 121.499 121.300 0.014 0.000 2.800 311 W HA 0.145 4.800 4.660 -0.009 0.000 0.249 311 W C 1.337 177.845 176.519 -0.019 0.000 1.294 311 W CA 0.002 57.318 57.345 -0.048 0.000 1.402 311 W CB -0.157 29.195 29.460 -0.180 0.000 1.126 311 W HN 0.703 nan 8.180 nan 0.000 0.652 312 D N -1.069 119.387 120.400 0.093 0.000 2.265 312 D HA -0.161 4.475 4.640 -0.007 0.000 0.208 312 D C 1.439 177.629 176.300 -0.184 0.000 0.977 312 D CA 1.318 55.270 54.000 -0.079 0.000 0.871 312 D CB -0.348 40.311 40.800 -0.236 0.000 0.925 312 D HN 0.353 nan 8.370 nan 0.000 0.485 313 H N -1.242 117.957 119.070 0.215 0.000 2.542 313 H HA 0.065 4.618 4.556 -0.005 0.000 0.283 313 H C 1.213 176.609 175.328 0.113 0.000 1.059 313 H CA -0.411 55.747 56.048 0.182 0.000 1.162 313 H CB -0.098 29.688 29.762 0.041 0.000 1.539 313 H HN 0.036 nan 8.280 nan 0.000 0.543 314 F N 2.661 122.692 119.950 0.136 0.000 2.167 314 F HA -0.330 4.193 4.527 -0.007 0.000 0.301 314 F C 2.320 178.169 175.800 0.081 0.000 1.066 314 F CA 1.605 59.694 58.000 0.149 0.000 1.285 314 F CB -0.374 38.767 39.000 0.235 0.000 1.032 314 F HN 0.423 nan 8.300 nan 0.000 0.495 315 W N 0.337 121.645 121.300 0.014 0.000 2.374 315 W HA -0.174 4.481 4.660 -0.007 0.000 0.288 315 W C 1.759 178.215 176.519 -0.105 0.000 1.218 315 W CA 1.066 58.329 57.345 -0.136 0.000 1.245 315 W CB -1.525 27.900 29.460 -0.058 0.000 1.126 315 W HN 0.128 nan 8.180 nan 0.000 0.545 316 L N 1.573 122.126 121.223 -1.117 0.000 2.013 316 L HA -0.310 4.026 4.340 -0.007 0.000 0.212 316 L C 2.561 179.286 176.870 -0.241 0.000 1.073 316 L CA 2.130 56.441 54.840 -0.882 0.000 0.753 316 L CB -1.294 40.372 42.059 -0.655 0.000 0.890 316 L HN -0.008 nan 8.230 nan 0.000 0.432 317 N N -0.371 118.221 118.700 -0.180 0.000 2.013 317 N HA -0.183 4.553 4.740 -0.007 0.000 0.195 317 N C 1.866 177.357 175.510 -0.033 0.000 1.051 317 N CA 1.376 54.414 53.050 -0.020 0.000 0.851 317 N CB -0.134 38.367 38.487 0.023 0.000 1.044 317 N HN 0.257 nan 8.380 nan 0.000 0.422 318 E N -0.511 119.510 120.200 -0.298 0.000 2.086 318 E HA 0.075 4.421 4.350 -0.007 0.000 0.190 318 E C 2.055 178.634 176.600 -0.035 0.000 0.975 318 E CA 0.725 56.937 56.400 -0.313 0.000 0.813 318 E CB -0.621 28.432 29.700 -1.079 0.000 0.768 318 E HN 0.409 nan 8.360 nan 0.000 0.457 319 G N 0.695 109.514 108.800 0.033 0.000 2.421 319 G HA2 -0.263 3.693 3.960 -0.007 0.000 0.216 319 G HA3 -0.263 3.693 3.960 -0.007 0.000 0.216 319 G C 1.242 176.265 174.900 0.206 0.000 1.171 319 G CA 0.982 46.204 45.100 0.203 0.000 0.775 319 G HN 0.325 nan 8.290 nan 0.000 0.543 320 H N -0.299 118.857 119.070 0.143 0.000 2.456 320 H HA 0.041 4.592 4.556 -0.007 0.000 0.296 320 H C 2.794 178.258 175.328 0.225 0.000 1.079 320 H CA 1.610 57.786 56.048 0.213 0.000 1.322 320 H CB 0.113 29.955 29.762 0.135 0.000 1.388 320 H HN 0.294 nan 8.280 nan 0.000 0.538 321 T N -0.539 114.112 114.554 0.162 0.000 2.851 321 T HA -0.080 4.266 4.350 -0.007 0.000 0.262 321 T C 2.273 176.996 174.700 0.038 0.000 1.043 321 T CA 1.010 63.052 62.100 -0.097 0.000 1.140 321 T CB -0.247 68.192 68.868 -0.714 0.000 0.872 321 T HN 0.091 nan 8.240 nan 0.000 0.446 322 V N 0.801 120.861 119.914 0.243 0.000 2.392 322 V HA -0.192 3.924 4.120 -0.007 0.000 0.249 322 V C 2.012 178.285 176.094 0.298 0.000 1.059 322 V CA 1.614 64.101 62.300 0.312 0.000 1.051 322 V CB -0.744 31.254 31.823 0.292 0.000 0.658 322 V HN 0.521 nan 8.190 nan 0.000 0.455 323 Y N 0.084 120.617 120.300 0.389 0.000 2.181 323 Y HA -0.177 4.369 4.550 -0.007 0.000 0.288 323 Y C 2.234 178.346 175.900 0.354 0.000 1.146 323 Y CA 1.594 59.982 58.100 0.481 0.000 1.164 323 Y CB -0.073 38.645 38.460 0.430 0.000 0.982 323 Y HN 0.118 nan 8.280 nan 0.000 0.515 324 L N 0.056 121.481 121.223 0.337 0.000 2.044 324 L HA -0.185 4.151 4.340 -0.007 0.000 0.205 324 L C 2.549 179.492 176.870 0.122 0.000 1.075 324 L CA 1.801 56.772 54.840 0.218 0.000 0.747 324 L CB -0.682 41.479 42.059 0.170 0.000 0.903 324 L HN 0.329 nan 8.230 nan 0.000 0.435 325 E N 0.753 121.017 120.200 0.107 0.000 2.086 325 E HA -0.307 4.039 4.350 -0.007 0.000 0.200 325 E C 2.223 178.866 176.600 0.072 0.000 1.012 325 E CA 1.740 58.207 56.400 0.111 0.000 0.812 325 E CB -0.019 29.790 29.700 0.182 0.000 0.743 325 E HN 0.389 nan 8.360 nan 0.000 0.453 326 R N -1.006 119.481 120.500 -0.022 0.000 2.189 326 R HA -0.041 4.295 4.340 -0.007 0.000 0.218 326 R C 2.461 178.689 176.300 -0.119 0.000 1.074 326 R CA 0.887 56.916 56.100 -0.118 0.000 0.991 326 R CB -0.150 29.970 30.300 -0.301 0.000 0.883 326 R HN 0.361 nan 8.270 nan 0.000 0.457 327 H N 0.381 119.409 119.070 -0.071 0.000 2.395 327 H HA 0.015 4.566 4.556 -0.007 0.000 0.299 327 H C 2.096 177.428 175.328 0.008 0.000 1.070 327 H CA 1.131 57.151 56.048 -0.048 0.000 1.356 327 H CB 0.114 29.821 29.762 -0.091 0.000 1.401 327 H HN 0.137 nan 8.280 nan 0.000 0.524 328 I N -0.130 120.520 120.570 0.133 0.000 2.179 328 I HA -0.302 3.864 4.170 -0.007 0.000 0.242 328 I C 2.536 178.707 176.117 0.090 0.000 1.088 328 I CA 1.017 62.364 61.300 0.078 0.000 1.357 328 I CB -0.176 37.862 38.000 0.063 0.000 1.051 328 I HN 0.205 nan 8.210 nan 0.000 0.409 329 C N 0.648 120.050 119.300 0.171 0.000 2.435 329 C HA -0.035 4.421 4.460 -0.007 0.000 0.279 329 C C 2.885 178.088 174.990 0.356 0.000 1.321 329 C CA 0.834 60.051 59.018 0.333 0.000 1.752 329 C CB -1.708 26.314 27.740 0.470 0.000 1.959 329 C HN 0.677 nan 8.230 nan 0.000 0.500 330 G N -0.049 108.898 108.800 0.244 0.000 2.403 330 G HA2 -0.135 3.821 3.960 -0.007 0.000 0.216 330 G HA3 -0.135 3.821 3.960 -0.007 0.000 0.216 330 G C 1.854 176.852 174.900 0.162 0.000 1.154 330 G CA 0.175 45.418 45.100 0.238 0.000 0.784 330 G HN 0.420 nan 8.290 nan 0.000 0.538 331 R N -0.589 119.974 120.500 0.105 0.000 2.096 331 R HA 0.024 4.360 4.340 -0.007 0.000 0.235 331 R C 2.342 178.597 176.300 -0.075 0.000 1.127 331 R CA 0.681 56.798 56.100 0.027 0.000 0.968 331 R CB -0.555 29.747 30.300 0.004 0.000 0.861 331 R HN 0.325 nan 8.270 nan 0.000 0.440 332 L N -0.938 120.169 121.223 -0.192 0.000 2.179 332 L HA 0.016 4.352 4.340 -0.007 0.000 0.208 332 L C 1.166 177.640 176.870 -0.660 0.000 1.096 332 L CA 1.678 56.194 54.840 -0.540 0.000 0.779 332 L CB -0.161 41.354 42.059 -0.906 0.000 0.922 332 L HN 0.018 nan 8.230 nan 0.000 0.443 333 F N -1.288 118.659 119.950 -0.005 0.000 2.817 333 F HA 0.588 5.111 4.527 -0.007 0.000 0.333 333 F C 0.974 176.776 175.800 0.004 0.000 1.085 333 F CA 0.052 58.003 58.000 -0.082 0.000 1.170 333 F CB 0.112 38.918 39.000 -0.322 0.000 1.066 333 F HN -0.029 nan 8.300 nan 0.000 0.564 334 G N 0.918 109.845 108.800 0.212 0.000 2.525 334 G HA2 -0.097 3.859 3.960 -0.007 0.000 0.685 334 G HA3 -0.097 3.859 3.960 -0.007 0.000 0.685 334 G C 0.091 175.131 174.900 0.233 0.000 1.285 334 G CA -0.334 44.874 45.100 0.180 0.000 0.849 334 G HN 0.030 nan 8.290 nan 0.000 0.653 335 E N 0.467 120.782 120.200 0.190 0.000 2.130 335 E HA -0.138 4.208 4.350 -0.007 0.000 0.196 335 E C 2.224 178.974 176.600 0.250 0.000 0.998 335 E CA 2.335 58.867 56.400 0.221 0.000 0.806 335 E CB -0.115 29.685 29.700 0.167 0.000 0.738 335 E HN 0.615 nan 8.360 nan 0.000 0.459 336 K N -1.102 119.410 120.400 0.188 0.000 2.209 336 K HA -0.132 4.184 4.320 -0.007 0.000 0.204 336 K C 1.835 178.611 176.600 0.294 0.000 1.048 336 K CA 1.180 57.583 56.287 0.193 0.000 0.940 336 K CB -0.250 32.332 32.500 0.137 0.000 0.729 336 K HN 0.178 nan 8.250 nan 0.000 0.451 337 F N 1.350 121.391 119.950 0.152 0.000 2.179 337 F HA -0.017 4.506 4.527 -0.006 0.000 0.292 337 F C 2.421 178.337 175.800 0.193 0.000 1.089 337 F CA 0.936 59.015 58.000 0.132 0.000 1.295 337 F CB -0.060 38.981 39.000 0.068 0.000 1.041 337 F HN -0.183 nan 8.300 nan 0.000 0.487 338 R N -0.510 120.125 120.500 0.224 0.000 2.113 338 R HA -0.245 4.091 4.340 -0.007 0.000 0.244 338 R C 2.364 178.684 176.300 0.033 0.000 1.142 338 R CA 2.302 58.444 56.100 0.070 0.000 0.953 338 R CB -0.780 29.573 30.300 0.089 0.000 0.860 338 R HN 0.441 nan 8.270 nan 0.000 0.438 339 H N -1.286 117.841 119.070 0.095 0.000 2.357 339 H HA -0.154 4.398 4.556 -0.006 0.000 0.301 339 H C 1.983 177.392 175.328 0.135 0.000 1.082 339 H CA 1.637 57.800 56.048 0.192 0.000 1.342 339 H CB -0.227 29.698 29.762 0.272 0.000 1.389 339 H HN 0.257 nan 8.280 nan 0.000 0.511 340 F N 2.208 122.170 119.950 0.020 0.000 2.065 340 F HA -0.248 4.275 4.527 -0.006 0.000 0.298 340 F C 2.016 177.660 175.800 -0.260 0.000 1.112 340 F CA 1.862 59.780 58.000 -0.136 0.000 1.212 340 F CB -0.477 38.381 39.000 -0.236 0.000 0.975 340 F HN 0.068 nan 8.300 nan 0.000 0.476 341 N N -0.128 118.380 118.700 -0.321 0.000 2.289 341 N HA -0.134 4.602 4.740 -0.007 0.000 0.184 341 N C 1.928 177.207 175.510 -0.386 0.000 1.016 341 N CA 0.678 53.481 53.050 -0.413 0.000 0.872 341 N CB -0.285 37.969 38.487 -0.388 0.000 0.973 341 N HN 0.415 nan 8.380 nan 0.000 0.433 342 A N 1.151 123.790 122.820 -0.302 0.000 1.873 342 A HA -0.102 4.214 4.320 -0.007 0.000 0.215 342 A C 2.089 179.585 177.584 -0.147 0.000 1.186 342 A CA 0.919 52.828 52.037 -0.214 0.000 0.616 342 A CB -0.668 18.281 19.000 -0.084 0.000 0.823 342 A HN 0.202 nan 8.150 nan 0.000 0.442 343 L N 0.279 121.302 121.223 -0.332 0.000 2.046 343 L HA -0.037 4.299 4.340 -0.007 0.000 0.208 343 L C 2.423 179.082 176.870 -0.351 0.000 1.077 343 L CA 2.216 56.683 54.840 -0.622 0.000 0.747 343 L CB -1.187 40.562 42.059 -0.517 0.000 0.896 343 L HN 0.329 nan 8.230 nan 0.000 0.432 344 G N -1.200 107.359 108.800 -0.401 0.000 2.440 344 G HA2 -0.231 3.725 3.960 -0.007 0.000 0.218 344 G HA3 -0.231 3.725 3.960 -0.007 0.000 0.218 344 G C 1.536 176.321 174.900 -0.190 0.000 1.154 344 G CA 0.618 45.519 45.100 -0.332 0.000 0.767 344 G HN 0.583 nan 8.290 nan 0.000 0.552 345 G N -0.130 108.559 108.800 -0.186 0.000 2.422 345 G HA2 -0.247 3.709 3.960 -0.007 0.000 0.218 345 G HA3 -0.247 3.709 3.960 -0.007 0.000 0.218 345 G C 1.591 176.501 174.900 0.017 0.000 1.146 345 G CA 0.851 45.883 45.100 -0.113 0.000 0.769 345 G HN 0.440 nan 8.290 nan 0.000 0.547 346 W N 2.026 123.261 121.300 -0.108 0.000 2.363 346 W HA -0.079 4.578 4.660 -0.005 0.000 0.296 346 W C 2.175 178.644 176.519 -0.083 0.000 1.212 346 W CA 1.515 58.831 57.345 -0.048 0.000 1.260 346 W CB -0.424 28.962 29.460 -0.123 0.000 1.131 346 W HN 0.216 nan 8.180 nan 0.000 0.530 347 G N 0.533 109.359 108.800 0.043 0.000 2.408 347 G HA2 -0.272 3.684 3.960 -0.007 0.000 0.217 347 G HA3 -0.272 3.684 3.960 -0.007 0.000 0.217 347 G C 1.357 176.188 174.900 -0.115 0.000 1.150 347 G CA 0.843 45.922 45.100 -0.036 0.000 0.776 347 G HN 0.193 nan 8.290 nan 0.000 0.542 348 E N 0.156 120.288 120.200 -0.114 0.000 2.110 348 E HA -0.101 4.245 4.350 -0.007 0.000 0.193 348 E C 2.470 178.978 176.600 -0.153 0.000 0.988 348 E CA 0.509 56.838 56.400 -0.118 0.000 0.804 348 E CB -0.425 29.211 29.700 -0.107 0.000 0.745 348 E HN 0.375 nan 8.360 nan 0.000 0.458 349 L N 1.632 122.734 121.223 -0.202 0.000 2.012 349 L HA -0.243 4.093 4.340 -0.007 0.000 0.210 349 L C 2.253 178.931 176.870 -0.321 0.000 1.073 349 L CA 1.856 56.529 54.840 -0.279 0.000 0.748 349 L CB -0.561 41.239 42.059 -0.433 0.000 0.891 349 L HN 0.078 nan 8.230 nan 0.000 0.431 350 Q N -0.799 118.772 119.800 -0.381 0.000 2.112 350 Q HA -0.239 4.097 4.340 -0.007 0.000 0.206 350 Q C 1.982 177.881 176.000 -0.169 0.000 0.987 350 Q CA 1.862 57.506 55.803 -0.265 0.000 0.858 350 Q CB -0.263 28.367 28.738 -0.179 0.000 0.905 350 Q HN 0.573 nan 8.270 nan 0.000 0.420 351 N N -0.147 118.462 118.700 -0.153 0.000 2.084 351 N HA -0.105 4.631 4.740 -0.007 0.000 0.190 351 N C 1.814 177.228 175.510 -0.160 0.000 1.030 351 N CA 1.468 54.438 53.050 -0.135 0.000 0.849 351 N CB -0.369 38.048 38.487 -0.117 0.000 1.012 351 N HN 0.057 nan 8.380 nan 0.000 0.423 352 S N 0.151 115.752 115.700 -0.165 0.000 2.355 352 S HA -0.018 4.447 4.470 -0.007 0.000 0.222 352 S C 2.239 176.766 174.600 -0.122 0.000 1.031 352 S CA 0.617 58.698 58.200 -0.198 0.000 0.993 352 S CB -0.308 62.830 63.200 -0.104 0.000 0.859 352 S HN 0.069 nan 8.310 nan 0.000 0.453 353 V N 2.111 121.991 119.914 -0.058 0.000 2.332 353 V HA -0.230 3.886 4.120 -0.007 0.000 0.248 353 V C 2.391 178.470 176.094 -0.025 0.000 1.055 353 V CA 1.958 64.255 62.300 -0.004 0.000 1.038 353 V CB -0.559 31.223 31.823 -0.068 0.000 0.651 353 V HN 0.418 nan 8.190 nan 0.000 0.450 354 K N -0.261 120.093 120.400 -0.077 0.000 2.026 354 K HA -0.187 4.129 4.320 -0.007 0.000 0.208 354 K C 2.208 178.758 176.600 -0.084 0.000 1.048 354 K CA 2.049 58.293 56.287 -0.071 0.000 0.929 354 K CB -0.390 32.062 32.500 -0.081 0.000 0.713 354 K HN 0.496 nan 8.250 nan 0.000 0.439 355 T N 0.412 114.873 114.554 -0.155 0.000 2.652 355 T HA -0.128 4.218 4.350 -0.007 0.000 0.267 355 T C 1.497 176.082 174.700 -0.192 0.000 1.039 355 T CA 1.631 63.596 62.100 -0.225 0.000 1.153 355 T CB -0.309 68.327 68.868 -0.386 0.000 0.863 355 T HN 0.119 nan 8.240 nan 0.000 0.428 356 F N 1.195 121.071 119.950 -0.123 0.000 2.187 356 F HA 0.358 4.883 4.527 -0.004 0.000 0.295 356 F C 1.785 177.526 175.800 -0.100 0.000 1.091 356 F CA 0.608 58.479 58.000 -0.215 0.000 1.308 356 F CB -0.624 38.183 39.000 -0.321 0.000 1.030 356 F HN 0.393 nan 8.300 nan 0.000 0.487 357 G N 0.136 109.019 108.800 0.139 0.000 2.697 357 G HA2 -0.084 3.872 3.960 -0.007 0.000 0.684 357 G HA3 -0.084 3.872 3.960 -0.007 0.000 0.684 357 G C 0.421 175.374 174.900 0.089 0.000 1.274 357 G CA -0.201 44.953 45.100 0.089 0.000 0.806 357 G HN 0.340 nan 8.290 nan 0.000 0.644 358 E N -0.580 119.643 120.200 0.038 0.000 2.409 358 E HA -0.091 4.255 4.350 -0.007 0.000 0.198 358 E C 1.660 178.269 176.600 0.016 0.000 1.024 358 E CA 1.631 58.042 56.400 0.017 0.000 0.861 358 E CB -0.078 29.616 29.700 -0.010 0.000 0.788 358 E HN 0.884 nan 8.360 nan 0.000 0.521 359 T N -2.636 111.931 114.554 0.022 0.000 3.054 359 T HA 0.042 4.388 4.350 -0.007 0.000 0.255 359 T C 0.276 174.968 174.700 -0.014 0.000 1.035 359 T CA -0.418 61.680 62.100 -0.004 0.000 0.941 359 T CB -0.454 68.400 68.868 -0.023 0.000 1.026 359 T HN 0.267 nan 8.240 nan 0.000 0.533 360 H N 2.613 121.639 119.070 -0.073 0.000 2.886 360 H HA 0.204 4.760 4.556 0.001 0.000 0.329 360 H C -1.652 173.566 175.328 -0.183 0.000 1.044 360 H CA -1.265 54.685 56.048 -0.163 0.000 1.456 360 H CB 1.141 30.799 29.762 -0.173 0.000 1.464 360 H HN -0.068 nan 8.280 nan 0.000 0.573 361 P HA -0.195 nan 4.420 nan 0.000 0.218 361 P C 0.564 177.960 177.300 0.160 0.000 1.148 361 P CA 1.118 64.127 63.100 -0.152 0.000 0.822 361 P CB 0.131 31.658 31.700 -0.288 0.000 0.784 362 F N -0.719 119.287 119.950 0.093 0.000 2.771 362 F HA 0.020 4.545 4.527 -0.003 0.000 0.299 362 F C 1.816 177.523 175.800 -0.155 0.000 1.177 362 F CA 0.839 58.751 58.000 -0.145 0.000 1.450 362 F CB -2.036 36.621 39.000 -0.573 0.000 1.114 362 F HN 0.048 nan 8.300 nan 0.000 0.587 363 T N -3.265 111.357 114.554 0.114 0.000 3.086 363 T HA 0.108 4.454 4.350 -0.007 0.000 0.250 363 T C 0.679 175.414 174.700 0.058 0.000 1.074 363 T CA -0.264 61.892 62.100 0.093 0.000 0.988 363 T CB -0.184 68.742 68.868 0.097 0.000 0.988 363 T HN -0.020 nan 8.240 nan 0.000 0.530 364 K N 0.728 121.174 120.400 0.077 0.000 2.270 364 K HA 0.294 4.610 4.320 -0.007 0.000 0.276 364 K C 0.791 177.414 176.600 0.040 0.000 1.023 364 K CA -0.580 55.742 56.287 0.058 0.000 0.955 364 K CB 1.195 33.758 32.500 0.103 0.000 0.975 364 K HN -0.043 nan 8.250 nan 0.000 0.471 365 L N 3.376 124.575 121.223 -0.040 0.000 1.976 365 L HA -0.093 4.243 4.340 -0.007 0.000 0.209 365 L C 0.370 177.220 176.870 -0.033 0.000 1.071 365 L CA 1.697 56.460 54.840 -0.127 0.000 0.746 365 L CB 0.153 41.981 42.059 -0.385 0.000 0.890 365 L HN 0.324 nan 8.230 nan 0.000 0.432 366 V N 0.460 120.370 119.914 -0.007 0.000 2.465 366 V HA 0.340 4.456 4.120 -0.007 0.000 0.279 366 V C -0.081 176.115 176.094 0.170 0.000 1.045 366 V CA -0.533 61.859 62.300 0.153 0.000 0.938 366 V CB 1.421 33.408 31.823 0.273 0.000 0.986 366 V HN -0.043 nan 8.190 nan 0.000 0.467 367 V N 3.137 123.127 119.914 0.127 0.000 2.864 367 V HA 0.429 4.544 4.120 -0.007 0.000 0.314 367 V C -0.601 175.545 176.094 0.087 0.000 1.073 367 V CA -0.725 61.647 62.300 0.120 0.000 0.956 367 V CB 2.336 34.216 31.823 0.095 0.000 1.023 367 V HN 0.915 nan 8.190 nan 0.000 0.435 368 D N 2.852 123.311 120.400 0.098 0.000 2.428 368 D HA 0.293 4.929 4.640 -0.007 0.000 0.221 368 D C 0.435 176.784 176.300 0.082 0.000 1.123 368 D CA -0.048 53.999 54.000 0.078 0.000 0.869 368 D CB 0.993 41.837 40.800 0.073 0.000 1.032 368 D HN 0.425 nan 8.370 nan 0.000 0.506 369 L N 2.861 124.123 121.223 0.064 0.000 2.627 369 L HA 0.099 4.435 4.340 -0.007 0.000 0.232 369 L C 0.588 177.512 176.870 0.090 0.000 1.150 369 L CA 0.014 54.886 54.840 0.053 0.000 0.917 369 L CB -0.378 41.698 42.059 0.029 0.000 1.104 369 L HN 0.298 nan 8.230 nan 0.000 0.445 370 T N 0.036 114.646 114.554 0.094 0.000 2.908 370 T HA -0.044 4.302 4.350 -0.007 0.000 0.301 370 T C 0.578 175.355 174.700 0.128 0.000 1.019 370 T CA -0.090 62.071 62.100 0.101 0.000 1.152 370 T CB 0.454 69.367 68.868 0.076 0.000 0.966 370 T HN 0.309 nan 8.240 nan 0.000 0.540 371 D N -0.716 119.785 120.400 0.168 0.000 2.978 371 D HA -0.149 4.487 4.640 -0.007 0.000 0.205 371 D C -0.089 176.373 176.300 0.269 0.000 1.093 371 D CA 0.917 55.046 54.000 0.216 0.000 1.006 371 D CB -0.793 40.088 40.800 0.135 0.000 1.116 371 D HN 0.435 nan 8.370 nan 0.000 0.419 372 I N 1.417 122.098 120.570 0.185 0.000 2.354 372 I HA 0.193 4.359 4.170 -0.007 0.000 0.292 372 I C 0.630 176.565 176.117 -0.303 0.000 0.989 372 I CA -1.008 60.296 61.300 0.007 0.000 1.188 372 I CB 1.330 39.326 38.000 -0.008 0.000 1.342 372 I HN -0.195 nan 8.210 nan 0.000 0.457 373 D N 9.287 129.202 120.400 -0.808 0.000 2.382 373 D HA 0.103 4.739 4.640 -0.007 0.000 0.259 373 D C -1.659 174.322 176.300 -0.532 0.000 1.224 373 D CA -1.675 51.657 54.000 -1.114 0.000 0.894 373 D CB 1.485 41.611 40.800 -1.123 0.000 1.127 373 D HN 0.200 nan 8.370 nan 0.000 0.487 374 P HA -0.122 nan 4.420 nan 0.000 0.218 374 P C 0.710 177.821 177.300 -0.316 0.000 1.146 374 P CA 0.816 63.671 63.100 -0.408 0.000 0.813 374 P CB 0.319 31.692 31.700 -0.544 0.000 0.778 375 D N -1.025 119.215 120.400 -0.268 0.000 2.219 375 D HA -0.077 4.559 4.640 -0.007 0.000 0.205 375 D C 1.893 178.154 176.300 -0.064 0.000 0.970 375 D CA 0.921 54.844 54.000 -0.127 0.000 0.851 375 D CB -0.275 40.489 40.800 -0.060 0.000 0.943 375 D HN 0.054 nan 8.370 nan 0.000 0.488 376 V N 1.039 120.874 119.914 -0.131 0.000 2.591 376 V HA -0.084 4.032 4.120 -0.007 0.000 0.249 376 V C 2.364 178.431 176.094 -0.046 0.000 1.053 376 V CA 1.490 63.762 62.300 -0.046 0.000 1.068 376 V CB -0.289 31.505 31.823 -0.048 0.000 0.689 376 V HN 0.150 nan 8.190 nan 0.000 0.462 377 A N -1.423 121.218 122.820 -0.299 0.000 2.072 377 A HA 0.004 4.320 4.320 -0.007 0.000 0.216 377 A C 1.130 178.596 177.584 -0.195 0.000 1.156 377 A CA -0.040 51.605 52.037 -0.654 0.000 0.701 377 A CB -0.453 17.850 19.000 -1.162 0.000 0.816 377 A HN 0.523 nan 8.150 nan 0.000 0.458 378 Y N 2.515 122.732 120.300 -0.139 0.000 2.865 378 Y HA 0.205 4.750 4.550 -0.008 0.000 0.338 378 Y C 0.718 176.728 175.900 0.182 0.000 1.269 378 Y CA 0.522 58.636 58.100 0.025 0.000 1.585 378 Y CB 0.203 38.673 38.460 0.017 0.000 1.224 378 Y HN 0.389 nan 8.280 nan 0.000 0.554 379 S N 1.425 116.929 115.700 -0.327 0.000 2.757 379 S HA 0.348 4.814 4.470 -0.007 0.000 0.285 379 S C 0.289 174.763 174.600 -0.210 0.000 1.196 379 S CA -0.357 57.720 58.200 -0.205 0.000 0.856 379 S CB 1.120 64.472 63.200 0.252 0.000 1.212 379 S HN 0.428 nan 8.310 nan 0.000 0.516 380 S N 0.282 115.927 115.700 -0.091 0.000 2.489 380 S HA 0.013 4.479 4.470 -0.007 0.000 0.228 380 S C 1.836 176.535 174.600 0.166 0.000 0.995 380 S CA 0.796 58.988 58.200 -0.013 0.000 0.934 380 S CB -0.568 62.572 63.200 -0.099 0.000 0.771 380 S HN 0.521 nan 8.310 nan 0.000 0.522 381 V N 3.381 123.386 119.914 0.151 0.000 2.252 381 V HA -0.168 3.948 4.120 -0.007 0.000 0.249 381 V C -0.397 175.798 176.094 0.169 0.000 1.056 381 V CA 1.952 64.337 62.300 0.143 0.000 1.022 381 V CB -1.755 30.160 31.823 0.154 0.000 0.641 381 V HN 0.386 nan 8.190 nan 0.000 0.445 382 P HA -0.150 nan 4.420 nan 0.000 0.222 382 P C 1.154 178.518 177.300 0.106 0.000 1.147 382 P CA 1.607 64.803 63.100 0.160 0.000 0.790 382 P CB -0.053 31.747 31.700 0.167 0.000 0.780 383 Y N 0.954 121.302 120.300 0.079 0.000 2.114 383 Y HA -0.071 4.475 4.550 -0.008 0.000 0.284 383 Y C 2.712 178.713 175.900 0.168 0.000 1.119 383 Y CA 1.326 59.489 58.100 0.104 0.000 1.108 383 Y CB -0.861 37.627 38.460 0.047 0.000 0.995 383 Y HN -0.113 nan 8.280 nan 0.000 0.491 384 E N 0.097 120.484 120.200 0.312 0.000 2.230 384 E HA -0.095 4.251 4.350 -0.007 0.000 0.192 384 E C 1.901 178.676 176.600 0.292 0.000 0.987 384 E CA 0.484 57.048 56.400 0.274 0.000 0.841 384 E CB -0.072 29.701 29.700 0.122 0.000 0.783 384 E HN 0.405 nan 8.360 nan 0.000 0.481 385 K N 0.690 121.206 120.400 0.193 0.000 2.062 385 K HA -0.054 4.262 4.320 -0.007 0.000 0.205 385 K C 2.118 178.845 176.600 0.211 0.000 1.051 385 K CA 1.139 57.530 56.287 0.172 0.000 0.941 385 K CB -0.195 32.340 32.500 0.057 0.000 0.719 385 K HN 0.103 nan 8.250 nan 0.000 0.440 386 G N 0.890 109.800 108.800 0.182 0.000 2.446 386 G HA2 -0.297 3.659 3.960 -0.007 0.000 0.217 386 G HA3 -0.297 3.659 3.960 -0.007 0.000 0.217 386 G C 1.330 176.378 174.900 0.247 0.000 1.168 386 G CA 0.792 46.016 45.100 0.207 0.000 0.771 386 G HN 0.402 nan 8.290 nan 0.000 0.551 387 F N 2.487 122.562 119.950 0.209 0.000 2.102 387 F HA 0.062 4.584 4.527 -0.007 0.000 0.298 387 F C 2.795 178.764 175.800 0.281 0.000 1.105 387 F CA 1.530 59.671 58.000 0.236 0.000 1.239 387 F CB -0.430 38.702 39.000 0.220 0.000 0.991 387 F HN 0.226 nan 8.300 nan 0.000 0.474 388 A N 0.494 123.523 122.820 0.349 0.000 1.986 388 A HA -0.205 4.111 4.320 -0.007 0.000 0.220 388 A C 2.116 179.789 177.584 0.147 0.000 1.171 388 A CA 1.829 54.099 52.037 0.390 0.000 0.640 388 A CB -1.293 18.159 19.000 0.753 0.000 0.811 388 A HN 0.550 nan 8.150 nan 0.000 0.451 389 L N -0.285 120.922 121.223 -0.027 0.000 2.046 389 L HA -0.088 4.248 4.340 -0.007 0.000 0.208 389 L C 2.247 178.860 176.870 -0.430 0.000 1.077 389 L CA 1.724 56.215 54.840 -0.582 0.000 0.747 389 L CB -0.532 41.227 42.059 -0.502 0.000 0.896 389 L HN 0.416 nan 8.230 nan 0.000 0.432 390 L N -2.084 118.960 121.223 -0.298 0.000 2.109 390 L HA -0.173 4.163 4.340 -0.007 0.000 0.207 390 L C 2.427 178.943 176.870 -0.589 0.000 1.086 390 L CA 0.936 55.529 54.840 -0.411 0.000 0.760 390 L CB -0.727 41.126 42.059 -0.342 0.000 0.910 390 L HN 0.240 nan 8.230 nan 0.000 0.437 391 F N 0.091 119.666 119.950 -0.624 0.000 2.186 391 F HA -0.251 4.272 4.527 -0.007 0.000 0.299 391 F C 2.573 178.115 175.800 -0.431 0.000 1.090 391 F CA 1.090 58.773 58.000 -0.528 0.000 1.307 391 F CB -0.548 38.026 39.000 -0.710 0.000 1.019 391 F HN 0.048 nan 8.300 nan 0.000 0.489 392 Y N 0.506 120.518 120.300 -0.479 0.000 2.145 392 Y HA -0.179 4.367 4.550 -0.006 0.000 0.286 392 Y C 1.993 177.537 175.900 -0.594 0.000 1.145 392 Y CA 1.869 59.660 58.100 -0.515 0.000 1.148 392 Y CB -0.780 37.428 38.460 -0.419 0.000 0.981 392 Y HN 0.081 nan 8.280 nan 0.000 0.507 393 L N 0.409 121.063 121.223 -0.947 0.000 2.083 393 L HA -0.192 4.144 4.340 -0.007 0.000 0.209 393 L C 2.601 178.842 176.870 -1.049 0.000 1.083 393 L CA 1.860 56.078 54.840 -1.036 0.000 0.752 393 L CB -0.776 40.804 42.059 -0.798 0.000 0.899 393 L HN 0.318 nan 8.230 nan 0.000 0.433 394 E N 0.461 119.938 120.200 -1.206 0.000 2.070 394 E HA -0.315 4.031 4.350 -0.007 0.000 0.197 394 E C 2.132 178.467 176.600 -0.441 0.000 1.004 394 E CA 1.790 57.738 56.400 -0.753 0.000 0.805 394 E CB -0.019 29.471 29.700 -0.350 0.000 0.744 394 E HN 0.563 nan 8.360 nan 0.000 0.451 395 Q N -0.361 119.121 119.800 -0.530 0.000 2.245 395 Q HA -0.080 4.256 4.340 -0.007 0.000 0.201 395 Q C 2.131 177.907 176.000 -0.375 0.000 0.955 395 Q CA 0.545 56.103 55.803 -0.407 0.000 0.870 395 Q CB 0.089 28.551 28.738 -0.459 0.000 0.945 395 Q HN 0.256 nan 8.270 nan 0.000 0.461 396 L N -0.113 120.794 121.223 -0.526 0.000 2.156 396 L HA -0.041 4.295 4.340 -0.007 0.000 0.208 396 L C 1.353 177.994 176.870 -0.382 0.000 1.095 396 L CA 1.568 56.109 54.840 -0.499 0.000 0.770 396 L CB 0.184 41.783 42.059 -0.767 0.000 0.914 396 L HN 0.162 nan 8.230 nan 0.000 0.439 397 L N -1.488 119.503 121.223 -0.387 0.000 2.728 397 L HA 0.424 4.760 4.340 -0.007 0.000 0.238 397 L C 1.001 177.805 176.870 -0.110 0.000 1.143 397 L CA 0.481 55.125 54.840 -0.327 0.000 0.937 397 L CB 0.148 41.834 42.059 -0.621 0.000 1.225 397 L HN 0.338 nan 8.230 nan 0.000 0.507 398 G N -0.692 108.057 108.800 -0.085 0.000 2.151 398 G HA2 0.140 4.096 3.960 -0.007 0.000 0.140 398 G HA3 0.140 4.096 3.960 -0.007 0.000 0.140 398 G C 0.421 175.350 174.900 0.049 0.000 1.020 398 G CA -0.296 44.803 45.100 -0.001 0.000 0.688 398 G HN 0.724 nan 8.290 nan 0.000 0.500 399 G N -0.816 108.005 108.800 0.035 0.000 2.603 399 G HA2 0.312 4.268 3.960 -0.007 0.000 0.686 399 G HA3 0.312 4.268 3.960 -0.007 0.000 0.686 399 G C -1.011 174.020 174.900 0.219 0.000 1.286 399 G CA 0.193 45.352 45.100 0.097 0.000 0.871 399 G HN 0.559 nan 8.290 nan 0.000 0.568 400 P HA -0.021 nan 4.420 nan 0.000 0.217 400 P C 1.377 178.868 177.300 0.319 0.000 1.150 400 P CA 1.742 65.084 63.100 0.404 0.000 0.832 400 P CB 0.079 32.045 31.700 0.444 0.000 0.787 401 E N -0.391 119.940 120.200 0.219 0.000 2.077 401 E HA -0.118 4.228 4.350 -0.007 0.000 0.193 401 E C 2.182 178.901 176.600 0.198 0.000 0.989 401 E CA 0.824 57.321 56.400 0.161 0.000 0.800 401 E CB -0.484 29.286 29.700 0.118 0.000 0.746 401 E HN 0.246 nan 8.360 nan 0.000 0.452 402 I N 0.120 120.838 120.570 0.248 0.000 2.252 402 I HA -0.237 3.929 4.170 -0.007 0.000 0.245 402 I C 2.110 178.487 176.117 0.432 0.000 1.102 402 I CA 0.828 62.315 61.300 0.311 0.000 1.385 402 I CB -0.086 38.100 38.000 0.310 0.000 1.064 402 I HN 0.050 nan 8.210 nan 0.000 0.414 403 F N 0.734 120.879 119.950 0.326 0.000 2.293 403 F HA -0.117 4.405 4.527 -0.007 0.000 0.300 403 F C 2.096 178.120 175.800 0.373 0.000 1.086 403 F CA 1.326 59.559 58.000 0.387 0.000 1.375 403 F CB -0.065 39.104 39.000 0.282 0.000 1.045 403 F HN -0.074 nan 8.300 nan 0.000 0.516 404 L N -1.148 120.267 121.223 0.321 0.000 2.179 404 L HA -0.048 4.288 4.340 -0.007 0.000 0.208 404 L C 2.689 179.583 176.870 0.040 0.000 1.096 404 L CA 1.020 55.958 54.840 0.163 0.000 0.779 404 L CB -1.225 40.858 42.059 0.039 0.000 0.922 404 L HN 0.214 nan 8.230 nan 0.000 0.443 405 G N -0.092 108.751 108.800 0.073 0.000 2.442 405 G HA2 -0.345 3.611 3.960 -0.007 0.000 0.219 405 G HA3 -0.345 3.611 3.960 -0.007 0.000 0.219 405 G C 1.460 176.259 174.900 -0.168 0.000 1.141 405 G CA 0.654 45.782 45.100 0.048 0.000 0.763 405 G HN 0.365 nan 8.290 nan 0.000 0.554 406 F N 0.658 120.289 119.950 -0.531 0.000 2.163 406 F HA 0.149 4.672 4.527 -0.007 0.000 0.297 406 F C 2.185 177.687 175.800 -0.498 0.000 1.094 406 F CA 0.732 58.070 58.000 -1.104 0.000 1.290 406 F CB -0.281 38.076 39.000 -1.072 0.000 1.017 406 F HN 0.077 nan 8.300 nan 0.000 0.483 407 L N 1.320 122.266 121.223 -0.462 0.000 2.012 407 L HA -0.198 4.138 4.340 -0.007 0.000 0.210 407 L C 2.553 179.311 176.870 -0.186 0.000 1.073 407 L CA 2.092 56.759 54.840 -0.288 0.000 0.748 407 L CB -1.046 41.053 42.059 0.066 0.000 0.891 407 L HN 0.237 nan 8.230 nan 0.000 0.431 408 K N -1.017 119.288 120.400 -0.159 0.000 2.057 408 K HA -0.170 4.146 4.320 -0.007 0.000 0.207 408 K C 1.936 178.453 176.600 -0.138 0.000 1.049 408 K CA 1.370 57.584 56.287 -0.122 0.000 0.931 408 K CB -0.197 32.250 32.500 -0.089 0.000 0.714 408 K HN 0.415 nan 8.250 nan 0.000 0.440 409 A N 0.210 122.926 122.820 -0.175 0.000 1.969 409 A HA -0.164 4.152 4.320 -0.007 0.000 0.218 409 A C 1.992 179.463 177.584 -0.188 0.000 1.169 409 A CA 1.191 53.177 52.037 -0.084 0.000 0.635 409 A CB -0.737 18.310 19.000 0.078 0.000 0.810 409 A HN 0.611 nan 8.150 nan 0.000 0.445 410 Y N 0.744 120.799 120.300 -0.407 0.000 2.145 410 Y HA -0.171 4.374 4.550 -0.007 0.000 0.286 410 Y C 2.163 177.857 175.900 -0.344 0.000 1.145 410 Y CA 1.891 59.688 58.100 -0.505 0.000 1.148 410 Y CB -0.499 37.591 38.460 -0.616 0.000 0.981 410 Y HN 0.044 nan 8.280 nan 0.000 0.507 411 V N 1.288 120.998 119.914 -0.340 0.000 2.282 411 V HA -0.358 3.757 4.120 -0.007 0.000 0.249 411 V C 2.213 178.131 176.094 -0.295 0.000 1.057 411 V CA 2.476 64.596 62.300 -0.299 0.000 1.032 411 V CB -0.782 31.014 31.823 -0.044 0.000 0.645 411 V HN 0.493 nan 8.190 nan 0.000 0.447 412 E N 0.065 120.113 120.200 -0.253 0.000 2.031 412 E HA -0.285 4.061 4.350 -0.007 0.000 0.193 412 E C 2.221 178.618 176.600 -0.339 0.000 0.994 412 E CA 1.418 57.683 56.400 -0.226 0.000 0.800 412 E CB -0.270 29.336 29.700 -0.155 0.000 0.752 412 E HN 0.408 nan 8.360 nan 0.000 0.447 413 K N 0.641 120.716 120.400 -0.541 0.000 2.089 413 K HA -0.171 4.145 4.320 -0.007 0.000 0.210 413 K C 0.992 177.065 176.600 -0.878 0.000 1.048 413 K CA 1.522 57.288 56.287 -0.868 0.000 0.926 413 K CB -0.180 31.381 32.500 -1.564 0.000 0.714 413 K HN 0.080 nan 8.250 nan 0.000 0.448 414 F N 0.251 119.912 119.950 -0.481 0.000 2.683 414 F HA 0.376 4.899 4.527 -0.005 0.000 0.306 414 F C 0.150 175.741 175.800 -0.349 0.000 1.102 414 F CA -0.525 57.237 58.000 -0.397 0.000 1.244 414 F CB 0.037 38.747 39.000 -0.483 0.000 1.029 414 F HN -0.283 nan 8.300 nan 0.000 0.545 415 S N 0.448 116.001 115.700 -0.245 0.000 2.626 415 S HA -0.062 4.404 4.470 -0.007 0.000 0.303 415 S C 0.164 174.558 174.600 -0.344 0.000 1.256 415 S CA 0.552 58.489 58.200 -0.439 0.000 1.069 415 S CB -0.454 62.427 63.200 -0.532 0.000 0.807 415 S HN 0.555 nan 8.310 nan 0.000 0.500 416 Y N -0.688 119.571 120.300 -0.069 0.000 4.929 416 Y HA -0.259 4.287 4.550 -0.007 0.000 0.253 416 Y C 0.716 176.593 175.900 -0.038 0.000 0.946 416 Y CA 0.681 58.744 58.100 -0.062 0.000 1.905 416 Y CB -1.382 37.025 38.460 -0.087 0.000 1.400 416 Y HN 0.394 nan 8.280 nan 0.000 0.531 417 K N 0.728 121.157 120.400 0.049 0.000 2.210 417 K HA 0.761 5.077 4.320 -0.007 0.000 0.236 417 K C 0.084 176.666 176.600 -0.029 0.000 1.016 417 K CA -0.738 55.571 56.287 0.038 0.000 0.913 417 K CB 1.527 34.082 32.500 0.091 0.000 1.141 417 K HN -0.054 nan 8.250 nan 0.000 0.462 418 S N 0.758 116.426 115.700 -0.053 0.000 2.519 418 S HA 0.632 5.098 4.470 -0.007 0.000 0.309 418 S C -0.032 174.468 174.600 -0.167 0.000 1.100 418 S CA -0.844 57.293 58.200 -0.104 0.000 1.059 418 S CB 0.503 63.654 63.200 -0.081 0.000 1.008 418 S HN 0.545 nan 8.310 nan 0.000 0.478 419 I N 0.099 120.522 120.570 -0.246 0.000 3.002 419 I HA 0.837 5.003 4.170 -0.007 0.000 0.310 419 I C -0.104 175.822 176.117 -0.318 0.000 1.087 419 I CA -0.865 60.231 61.300 -0.339 0.000 1.017 419 I CB 2.257 39.874 38.000 -0.637 0.000 1.226 419 I HN 0.567 nan 8.210 nan 0.000 0.443 420 T N -1.127 113.220 114.554 -0.345 0.000 2.948 420 T HA 0.330 4.676 4.350 -0.007 0.000 0.285 420 T C 0.884 175.413 174.700 -0.284 0.000 1.019 420 T CA -0.198 61.559 62.100 -0.570 0.000 1.013 420 T CB 1.452 70.023 68.868 -0.496 0.000 1.117 420 T HN 0.697 nan 8.240 nan 0.000 0.533 421 T N 1.005 115.431 114.554 -0.213 0.000 2.737 421 T HA -0.143 4.203 4.350 -0.007 0.000 0.269 421 T C 1.421 176.355 174.700 0.389 0.000 1.040 421 T CA 1.756 64.072 62.100 0.360 0.000 1.142 421 T CB -0.518 68.776 68.868 0.711 0.000 0.861 421 T HN 0.657 nan 8.240 nan 0.000 0.456 422 D N 0.939 121.466 120.400 0.212 0.000 2.117 422 D HA -0.083 4.553 4.640 -0.007 0.000 0.198 422 D C 1.926 178.317 176.300 0.152 0.000 0.982 422 D CA 0.892 54.996 54.000 0.174 0.000 0.828 422 D CB -0.249 40.619 40.800 0.113 0.000 0.967 422 D HN 0.374 nan 8.370 nan 0.000 0.464 423 D N 0.224 120.674 120.400 0.083 0.000 2.104 423 D HA -0.176 4.460 4.640 -0.007 0.000 0.194 423 D C 1.865 178.296 176.300 0.218 0.000 0.994 423 D CA 0.695 54.736 54.000 0.069 0.000 0.830 423 D CB -0.516 40.157 40.800 -0.212 0.000 0.959 423 D HN 0.351 nan 8.370 nan 0.000 0.452 424 W N 2.259 123.591 121.300 0.052 0.000 2.333 424 W HA -0.182 4.474 4.660 -0.007 0.000 0.316 424 W C 2.417 179.147 176.519 0.352 0.000 1.215 424 W CA 1.730 59.233 57.345 0.265 0.000 1.278 424 W CB -0.201 29.376 29.460 0.196 0.000 1.154 424 W HN -0.156 nan 8.180 nan 0.000 0.486 425 K N 0.075 120.629 120.400 0.257 0.000 2.103 425 K HA -0.247 4.069 4.320 -0.007 0.000 0.207 425 K C 1.641 178.196 176.600 -0.075 0.000 1.048 425 K CA 2.216 58.404 56.287 -0.166 0.000 0.930 425 K CB -0.476 31.964 32.500 -0.100 0.000 0.716 425 K HN 0.123 nan 8.250 nan 0.000 0.444 426 D N -0.507 119.929 120.400 0.060 0.000 2.084 426 D HA -0.172 4.464 4.640 -0.007 0.000 0.194 426 D C 1.533 177.967 176.300 0.223 0.000 0.990 426 D CA 1.171 55.243 54.000 0.119 0.000 0.826 426 D CB -0.097 40.807 40.800 0.173 0.000 0.971 426 D HN 0.158 nan 8.370 nan 0.000 0.453 427 F N 0.592 120.651 119.950 0.181 0.000 2.171 427 F HA -0.099 4.424 4.527 -0.007 0.000 0.300 427 F C 1.877 177.812 175.800 0.225 0.000 1.090 427 F CA 0.711 58.851 58.000 0.232 0.000 1.293 427 F CB -0.374 38.858 39.000 0.386 0.000 1.013 427 F HN -0.018 nan 8.300 nan 0.000 0.486 428 L N -0.761 120.423 121.223 -0.065 0.000 2.046 428 L HA -0.237 4.099 4.340 -0.007 0.000 0.208 428 L C 2.062 178.835 176.870 -0.161 0.000 1.077 428 L CA 1.844 56.482 54.840 -0.337 0.000 0.747 428 L CB -1.017 40.591 42.059 -0.752 0.000 0.896 428 L HN 0.155 nan 8.230 nan 0.000 0.432 429 Y N -1.101 119.096 120.300 -0.172 0.000 2.200 429 Y HA -0.216 4.330 4.550 -0.006 0.000 0.290 429 Y C 3.033 178.893 175.900 -0.066 0.000 1.137 429 Y CA 1.788 59.836 58.100 -0.087 0.000 1.163 429 Y CB -0.733 37.670 38.460 -0.096 0.000 0.988 429 Y HN 0.346 nan 8.280 nan 0.000 0.518 430 S N -0.770 114.959 115.700 0.049 0.000 2.353 430 S HA -0.314 4.152 4.470 -0.007 0.000 0.222 430 S C 2.063 176.567 174.600 -0.160 0.000 1.035 430 S CA 1.584 59.769 58.200 -0.026 0.000 1.025 430 S CB -0.895 62.324 63.200 0.032 0.000 0.902 430 S HN 0.540 nan 8.310 nan 0.000 0.440 431 Y N 0.488 120.484 120.300 -0.507 0.000 2.207 431 Y HA 0.015 4.561 4.550 -0.007 0.000 0.287 431 Y C 0.941 176.510 175.900 -0.551 0.000 1.156 431 Y CA 1.664 59.387 58.100 -0.628 0.000 1.182 431 Y CB -0.186 37.747 38.460 -0.878 0.000 0.979 431 Y HN 0.363 nan 8.280 nan 0.000 0.521 432 F N 1.175 121.012 119.950 -0.190 0.000 2.837 432 F HA 0.193 4.716 4.527 -0.007 0.000 0.298 432 F C 1.595 177.268 175.800 -0.210 0.000 1.161 432 F CA -0.547 57.323 58.000 -0.217 0.000 1.353 432 F CB -0.257 38.609 39.000 -0.224 0.000 0.951 432 F HN -0.003 nan 8.300 nan 0.000 0.508 433 K N -0.949 119.414 120.400 -0.063 0.000 2.089 433 K HA -0.242 4.074 4.320 -0.007 0.000 0.210 433 K C 0.652 177.235 176.600 -0.028 0.000 1.048 433 K CA 2.101 58.367 56.287 -0.035 0.000 0.926 433 K CB -0.390 32.086 32.500 -0.041 0.000 0.714 433 K HN 0.097 nan 8.250 nan 0.000 0.448 434 D N 1.023 121.397 120.400 -0.043 0.000 2.392 434 D HA -0.028 4.608 4.640 -0.007 0.000 0.228 434 D C 0.404 176.696 176.300 -0.014 0.000 1.003 434 D CA 0.954 54.937 54.000 -0.029 0.000 0.917 434 D CB 0.192 40.966 40.800 -0.043 0.000 0.890 434 D HN 0.376 nan 8.370 nan 0.000 0.532 435 K N -0.466 119.926 120.400 -0.012 0.000 2.761 435 K HA 0.091 4.407 4.320 -0.007 0.000 0.196 435 K C 1.062 177.603 176.600 -0.099 0.000 1.134 435 K CA -0.049 56.211 56.287 -0.045 0.000 1.082 435 K CB 1.469 33.945 32.500 -0.039 0.000 0.768 435 K HN -0.163 nan 8.250 nan 0.000 0.475 436 V N 0.913 120.783 119.914 -0.072 0.000 2.594 436 V HA -0.248 3.868 4.120 -0.007 0.000 0.253 436 V C 1.198 177.282 176.094 -0.017 0.000 1.069 436 V CA 2.143 64.395 62.300 -0.078 0.000 1.082 436 V CB -0.019 31.831 31.823 0.044 0.000 0.680 436 V HN 0.313 nan 8.190 nan 0.000 0.469 437 D N -0.119 120.275 120.400 -0.010 0.000 2.097 437 D HA -0.135 4.501 4.640 -0.007 0.000 0.195 437 D C 2.187 178.480 176.300 -0.012 0.000 0.989 437 D CA 1.724 55.729 54.000 0.008 0.000 0.827 437 D CB -0.391 40.408 40.800 -0.001 0.000 0.966 437 D HN 0.430 nan 8.370 nan 0.000 0.456 438 V N 0.910 120.785 119.914 -0.064 0.000 2.343 438 V HA -0.195 3.921 4.120 -0.007 0.000 0.247 438 V C 2.599 178.625 176.094 -0.113 0.000 1.051 438 V CA 1.037 63.274 62.300 -0.105 0.000 1.036 438 V CB -0.393 31.333 31.823 -0.162 0.000 0.654 438 V HN 0.212 nan 8.190 nan 0.000 0.451 439 L N -0.000 121.143 121.223 -0.133 0.000 2.083 439 L HA -0.195 4.141 4.340 -0.007 0.000 0.209 439 L C 2.048 179.055 176.870 0.228 0.000 1.083 439 L CA 1.870 56.663 54.840 -0.079 0.000 0.752 439 L CB -0.669 41.105 42.059 -0.475 0.000 0.899 439 L HN 0.453 nan 8.230 nan 0.000 0.433 440 N N -0.760 118.069 118.700 0.215 0.000 2.550 440 N HA -0.137 4.599 4.740 -0.007 0.000 0.186 440 N C 1.412 177.027 175.510 0.175 0.000 1.110 440 N CA 0.217 53.443 53.050 0.293 0.000 0.912 440 N CB 0.110 38.737 38.487 0.234 0.000 0.968 440 N HN 0.439 nan 8.380 nan 0.000 0.448 441 Q N 0.129 119.978 119.800 0.082 0.000 2.425 441 Q HA 0.099 4.435 4.340 -0.007 0.000 0.204 441 Q C -0.059 175.943 176.000 0.004 0.000 0.933 441 Q CA 0.129 55.955 55.803 0.038 0.000 0.939 441 Q CB 0.647 29.390 28.738 0.009 0.000 1.044 441 Q HN 0.121 nan 8.270 nan 0.000 0.513 442 V N 2.221 122.084 119.914 -0.085 0.000 2.637 442 V HA -0.047 4.069 4.120 -0.007 0.000 0.296 442 V C 0.311 176.217 176.094 -0.314 0.000 1.046 442 V CA -0.023 62.085 62.300 -0.321 0.000 1.066 442 V CB 1.007 32.242 31.823 -0.981 0.000 0.968 442 V HN 0.134 nan 8.190 nan 0.000 0.483 443 D N 3.802 124.134 120.400 -0.112 0.000 2.619 443 D HA 0.080 4.716 4.640 -0.007 0.000 0.224 443 D C 0.799 177.143 176.300 0.074 0.000 1.133 443 D CA -0.168 53.840 54.000 0.013 0.000 1.017 443 D CB -0.022 40.793 40.800 0.025 0.000 1.077 443 D HN 0.578 nan 8.370 nan 0.000 0.503 444 W N 1.708 123.166 121.300 0.263 0.000 2.321 444 W HA -0.219 4.436 4.660 -0.008 0.000 0.306 444 W C 2.206 178.843 176.519 0.197 0.000 1.217 444 W CA 0.761 58.249 57.345 0.239 0.000 1.257 444 W CB -0.386 29.207 29.460 0.221 0.000 1.145 444 W HN 0.332 nan 8.180 nan 0.000 0.509 445 N N 0.004 118.947 118.700 0.404 0.000 2.244 445 N HA -0.124 4.612 4.740 -0.007 0.000 0.183 445 N C 1.663 177.313 175.510 0.233 0.000 1.016 445 N CA 1.821 55.093 53.050 0.370 0.000 0.866 445 N CB -0.416 38.250 38.487 0.298 0.000 0.980 445 N HN 0.069 nan 8.380 nan 0.000 0.430 446 A N -0.657 122.237 122.820 0.124 0.000 1.855 446 A HA -0.019 4.297 4.320 -0.007 0.000 0.213 446 A C 1.985 179.524 177.584 -0.075 0.000 1.195 446 A CA 0.866 52.893 52.037 -0.018 0.000 0.610 446 A CB -1.219 17.704 19.000 -0.128 0.000 0.837 446 A HN 0.500 nan 8.150 nan 0.000 0.444 447 W N 0.318 121.555 121.300 -0.105 0.000 2.335 447 W HA -0.141 4.515 4.660 -0.006 0.000 0.311 447 W C 2.129 178.507 176.519 -0.234 0.000 1.213 447 W CA 1.576 58.821 57.345 -0.168 0.000 1.274 447 W CB -0.291 29.055 29.460 -0.190 0.000 1.148 447 W HN 0.231 nan 8.180 nan 0.000 0.498 448 L N -2.328 118.877 121.223 -0.030 0.000 2.162 448 L HA -0.109 4.227 4.340 -0.007 0.000 0.205 448 L C 1.182 177.730 176.870 -0.537 0.000 1.086 448 L CA 1.005 55.559 54.840 -0.478 0.000 0.778 448 L CB -0.587 40.949 42.059 -0.873 0.000 0.928 448 L HN 0.028 nan 8.230 nan 0.000 0.446 449 Y N -1.627 118.732 120.300 0.098 0.000 2.527 449 Y HA 0.291 4.838 4.550 -0.006 0.000 0.247 449 Y C 0.765 176.686 175.900 0.034 0.000 1.138 449 Y CA -0.681 57.462 58.100 0.071 0.000 1.228 449 Y CB 0.362 38.879 38.460 0.094 0.000 1.252 449 Y HN -0.135 nan 8.280 nan 0.000 0.531 450 S N 3.296 119.057 115.700 0.101 0.000 2.525 450 S HA 0.435 4.901 4.470 -0.007 0.000 0.290 450 S C -2.490 172.105 174.600 -0.009 0.000 1.152 450 S CA -1.337 56.886 58.200 0.038 0.000 1.072 450 S CB 1.423 64.619 63.200 -0.007 0.000 1.027 450 S HN -0.061 nan 8.310 nan 0.000 0.500 451 P HA 0.453 nan 4.420 nan 0.000 0.274 451 P C 0.449 177.722 177.300 -0.046 0.000 1.256 451 P CA 0.233 63.325 63.100 -0.012 0.000 0.795 451 P CB 0.192 31.889 31.700 -0.005 0.000 1.038 452 G N -0.493 108.283 108.800 -0.040 0.000 2.660 452 G HA2 -0.157 3.799 3.960 -0.007 0.000 0.247 452 G HA3 -0.157 3.799 3.960 -0.007 0.000 0.247 452 G C -0.731 174.088 174.900 -0.134 0.000 1.328 452 G CA -0.714 44.344 45.100 -0.069 0.000 0.884 452 G HN 0.561 nan 8.290 nan 0.000 0.531 453 L N 1.672 122.800 121.223 -0.159 0.000 2.499 453 L HA 0.239 4.575 4.340 -0.007 0.000 0.281 453 L C -1.240 175.459 176.870 -0.285 0.000 1.234 453 L CA -1.081 53.617 54.840 -0.236 0.000 0.839 453 L CB 0.095 42.053 42.059 -0.169 0.000 1.104 453 L HN 0.452 nan 8.230 nan 0.000 0.500 454 P HA 0.052 nan 4.420 nan 0.000 0.269 454 P C -2.044 174.902 177.300 -0.590 0.000 1.215 454 P CA -1.053 61.605 63.100 -0.737 0.000 0.780 454 P CB -0.138 31.012 31.700 -0.916 0.000 0.898 455 P HA 0.045 nan 4.420 nan 0.000 0.229 455 P C 0.177 177.275 177.300 -0.337 0.000 1.160 455 P CA 1.509 64.332 63.100 -0.462 0.000 0.777 455 P CB 0.427 31.852 31.700 -0.458 0.000 0.814 456 I N -0.075 120.252 120.570 -0.404 0.000 2.533 456 I HA 0.278 4.444 4.170 -0.007 0.000 0.290 456 I C 0.061 176.111 176.117 -0.111 0.000 1.056 456 I CA -1.078 60.080 61.300 -0.238 0.000 1.057 456 I CB 2.871 40.635 38.000 -0.392 0.000 1.240 456 I HN -0.195 nan 8.210 nan 0.000 0.423 457 K N 7.484 127.798 120.400 -0.142 0.000 2.234 457 K HA 0.506 4.822 4.320 -0.007 0.000 0.277 457 K C -2.427 174.014 176.600 -0.265 0.000 1.038 457 K CA -1.274 54.795 56.287 -0.364 0.000 0.888 457 K CB 1.388 33.511 32.500 -0.628 0.000 1.091 457 K HN 0.220 nan 8.250 nan 0.000 0.467 458 P HA -0.022 nan 4.420 nan 0.000 0.272 458 P C -1.068 175.930 177.300 -0.505 0.000 1.248 458 P CA -0.229 62.640 63.100 -0.385 0.000 0.799 458 P CB 0.401 31.763 31.700 -0.563 0.000 0.997 459 N N 0.457 118.834 118.700 -0.538 0.000 2.434 459 N HA 0.212 4.948 4.740 -0.007 0.000 0.272 459 N C -0.863 174.433 175.510 -0.357 0.000 1.040 459 N CA 0.002 52.855 53.050 -0.328 0.000 0.956 459 N CB 0.235 38.606 38.487 -0.193 0.000 1.108 459 N HN 0.349 nan 8.380 nan 0.000 0.481 460 Y N -0.402 119.969 120.300 0.118 0.000 2.364 460 Y HA 0.164 4.710 4.550 -0.007 0.000 0.340 460 Y C 0.479 176.565 175.900 0.310 0.000 0.975 460 Y CA -1.186 57.110 58.100 0.327 0.000 1.089 460 Y CB 1.172 39.758 38.460 0.209 0.000 1.192 460 Y HN 0.436 nan 8.280 nan 0.000 0.454 461 D N 2.438 123.178 120.400 0.568 0.000 2.493 461 D HA 0.003 4.639 4.640 -0.007 0.000 0.240 461 D C 0.597 177.051 176.300 0.256 0.000 1.142 461 D CA 0.384 54.504 54.000 0.199 0.000 0.872 461 D CB 0.778 41.539 40.800 -0.063 0.000 1.173 461 D HN 0.426 nan 8.370 nan 0.000 0.467 462 M N 2.438 122.141 119.600 0.172 0.000 2.441 462 M HA -0.008 4.468 4.480 -0.007 0.000 0.244 462 M C 1.731 178.123 176.300 0.155 0.000 1.122 462 M CA 0.319 55.715 55.300 0.160 0.000 1.041 462 M CB -0.645 32.026 32.600 0.119 0.000 1.438 462 M HN 0.441 nan 8.290 nan 0.000 0.484 463 T N 1.849 116.484 114.554 0.134 0.000 2.597 463 T HA -0.169 4.177 4.350 -0.007 0.000 0.267 463 T C 1.881 176.654 174.700 0.121 0.000 1.053 463 T CA 1.484 63.648 62.100 0.107 0.000 1.165 463 T CB -0.349 68.568 68.868 0.081 0.000 0.863 463 T HN 0.359 nan 8.240 nan 0.000 0.427 464 L N 0.447 121.763 121.223 0.155 0.000 2.478 464 L HA 0.017 4.353 4.340 -0.007 0.000 0.223 464 L C 2.607 179.633 176.870 0.261 0.000 1.140 464 L CA 0.767 55.673 54.840 0.109 0.000 0.842 464 L CB -0.490 41.526 42.059 -0.072 0.000 0.953 464 L HN 0.299 nan 8.230 nan 0.000 0.452 465 T N -1.156 113.604 114.554 0.343 0.000 3.009 465 T HA -0.038 4.308 4.350 -0.007 0.000 0.258 465 T C 1.560 176.386 174.700 0.210 0.000 1.063 465 T CA 0.801 63.101 62.100 0.334 0.000 1.139 465 T CB -0.157 68.832 68.868 0.202 0.000 0.890 465 T HN 0.378 nan 8.240 nan 0.000 0.471 466 N N 1.862 120.658 118.700 0.160 0.000 2.061 466 N HA -0.136 4.600 4.740 -0.007 0.000 0.193 466 N C 2.090 177.678 175.510 0.131 0.000 1.030 466 N CA 1.207 54.333 53.050 0.127 0.000 0.856 466 N CB -0.198 38.349 38.487 0.099 0.000 1.023 466 N HN 0.339 nan 8.380 nan 0.000 0.424 467 A N 0.194 123.089 122.820 0.125 0.000 2.070 467 A HA -0.113 4.203 4.320 -0.007 0.000 0.220 467 A C 2.234 179.905 177.584 0.146 0.000 1.159 467 A CA 0.948 53.051 52.037 0.110 0.000 0.656 467 A CB -0.651 18.392 19.000 0.072 0.000 0.800 467 A HN 0.490 nan 8.150 nan 0.000 0.453 468 C N -1.166 118.252 119.300 0.197 0.000 2.522 468 C HA 0.133 4.589 4.460 -0.007 0.000 0.280 468 C C 2.454 177.619 174.990 0.292 0.000 1.303 468 C CA 0.510 59.691 59.018 0.272 0.000 1.709 468 C CB -1.210 26.710 27.740 0.300 0.000 2.071 468 C HN 0.625 nan 8.230 nan 0.000 0.492 469 I N 1.886 122.582 120.570 0.211 0.000 2.286 469 I HA -0.211 3.955 4.170 -0.007 0.000 0.248 469 I C 2.770 179.010 176.117 0.205 0.000 1.115 469 I CA 1.592 63.001 61.300 0.182 0.000 1.392 469 I CB -0.446 37.629 38.000 0.126 0.000 1.065 469 I HN 0.298 nan 8.210 nan 0.000 0.418 470 A N 0.473 123.405 122.820 0.187 0.000 1.877 470 A HA -0.207 4.109 4.320 -0.007 0.000 0.216 470 A C 2.218 179.951 177.584 0.247 0.000 1.186 470 A CA 1.414 53.559 52.037 0.179 0.000 0.620 470 A CB -0.779 18.300 19.000 0.131 0.000 0.822 470 A HN 0.350 nan 8.150 nan 0.000 0.443 471 L N -0.165 121.228 121.223 0.283 0.000 2.083 471 L HA -0.083 4.253 4.340 -0.007 0.000 0.209 471 L C 2.663 179.957 176.870 0.707 0.000 1.083 471 L CA 2.353 57.424 54.840 0.385 0.000 0.752 471 L CB -0.677 41.434 42.059 0.086 0.000 0.899 471 L HN 0.388 nan 8.230 nan 0.000 0.433 472 S N -1.580 114.535 115.700 0.692 0.000 2.368 472 S HA -0.185 4.281 4.470 -0.007 0.000 0.224 472 S C 1.946 176.788 174.600 0.404 0.000 1.029 472 S CA 0.970 59.510 58.200 0.565 0.000 0.988 472 S CB -0.165 63.193 63.200 0.264 0.000 0.838 472 S HN 0.532 nan 8.310 nan 0.000 0.462 473 Q N 0.963 120.949 119.800 0.310 0.000 2.119 473 Q HA 0.013 4.349 4.340 -0.007 0.000 0.201 473 Q C 2.353 178.509 176.000 0.260 0.000 0.972 473 Q CA 1.169 57.111 55.803 0.232 0.000 0.847 473 Q CB -0.431 28.408 28.738 0.168 0.000 0.903 473 Q HN 0.590 nan 8.270 nan 0.000 0.433 474 R N -0.937 119.748 120.500 0.309 0.000 2.081 474 R HA -0.164 4.172 4.340 -0.007 0.000 0.235 474 R C 2.076 178.596 176.300 0.367 0.000 1.131 474 R CA 1.460 57.734 56.100 0.289 0.000 0.960 474 R CB -0.274 30.209 30.300 0.304 0.000 0.856 474 R HN 0.295 nan 8.270 nan 0.000 0.436 475 W N 0.559 122.076 121.300 0.362 0.000 2.418 475 W HA 0.009 4.665 4.660 -0.007 0.000 0.292 475 W C 1.936 178.618 176.519 0.272 0.000 1.213 475 W CA 0.634 58.128 57.345 0.249 0.000 1.283 475 W CB -0.155 29.380 29.460 0.124 0.000 1.119 475 W HN -0.010 nan 8.180 nan 0.000 0.542 476 I N -0.200 120.605 120.570 0.393 0.000 2.286 476 I HA -0.248 3.918 4.170 -0.007 0.000 0.245 476 I C 2.500 178.732 176.117 0.193 0.000 1.104 476 I CA 1.827 63.268 61.300 0.236 0.000 1.397 476 I CB -0.759 37.333 38.000 0.153 0.000 1.072 476 I HN -0.032 nan 8.210 nan 0.000 0.417 477 T N -1.036 113.632 114.554 0.190 0.000 3.113 477 T HA 0.283 4.629 4.350 -0.007 0.000 0.256 477 T C 0.866 175.657 174.700 0.153 0.000 1.131 477 T CA 0.027 62.210 62.100 0.138 0.000 1.074 477 T CB -0.352 68.575 68.868 0.100 0.000 0.944 477 T HN 0.196 nan 8.240 nan 0.000 0.516 478 A N 1.377 124.334 122.820 0.229 0.000 2.477 478 A HA 0.539 4.855 4.320 -0.007 0.000 0.246 478 A C 0.285 178.031 177.584 0.271 0.000 1.078 478 A CA -0.379 51.770 52.037 0.185 0.000 0.770 478 A CB 0.189 19.280 19.000 0.151 0.000 1.011 478 A HN 0.428 nan 8.150 nan 0.000 0.494 479 K N 0.270 120.738 120.400 0.112 0.000 2.240 479 K HA 0.295 4.611 4.320 -0.007 0.000 0.237 479 K C 1.273 177.891 176.600 0.030 0.000 1.027 479 K CA -0.169 56.188 56.287 0.117 0.000 0.937 479 K CB 0.556 33.087 32.500 0.051 0.000 1.171 479 K HN 0.798 nan 8.250 nan 0.000 0.479 480 E N 0.883 121.114 120.200 0.051 0.000 2.097 480 E HA -0.264 4.082 4.350 -0.007 0.000 0.196 480 E C 0.628 177.193 176.600 -0.059 0.000 1.000 480 E CA 1.948 58.342 56.400 -0.011 0.000 0.804 480 E CB 0.042 29.753 29.700 0.018 0.000 0.740 480 E HN 0.648 nan 8.360 nan 0.000 0.454 481 D N -0.239 120.131 120.400 -0.049 0.000 2.363 481 D HA -0.129 4.507 4.640 -0.007 0.000 0.226 481 D C 0.642 176.874 176.300 -0.114 0.000 1.020 481 D CA 0.492 54.450 54.000 -0.070 0.000 0.892 481 D CB -0.064 40.705 40.800 -0.051 0.000 0.900 481 D HN 0.190 nan 8.370 nan 0.000 0.531 482 D N -0.024 120.289 120.400 -0.146 0.000 2.389 482 D HA 0.097 4.733 4.640 -0.007 0.000 0.206 482 D C 2.215 178.310 176.300 -0.342 0.000 1.055 482 D CA -0.097 53.756 54.000 -0.245 0.000 0.856 482 D CB 0.547 41.212 40.800 -0.225 0.000 0.957 482 D HN 0.262 nan 8.370 nan 0.000 0.509 483 L N 0.927 122.019 121.223 -0.218 0.000 2.083 483 L HA -0.179 4.157 4.340 -0.007 0.000 0.209 483 L C 2.194 178.993 176.870 -0.117 0.000 1.083 483 L CA 0.902 55.662 54.840 -0.134 0.000 0.752 483 L CB -0.485 41.494 42.059 -0.133 0.000 0.899 483 L HN 0.004 nan 8.230 nan 0.000 0.433 484 N N 0.177 118.786 118.700 -0.151 0.000 2.258 484 N HA -0.216 4.520 4.740 -0.007 0.000 0.187 484 N C 1.856 177.255 175.510 -0.185 0.000 1.012 484 N CA 1.502 54.474 53.050 -0.131 0.000 0.870 484 N CB 0.019 38.436 38.487 -0.116 0.000 0.977 484 N HN 0.349 nan 8.380 nan 0.000 0.434 485 S N -1.583 113.907 115.700 -0.349 0.000 2.562 485 S HA 0.075 4.541 4.470 -0.007 0.000 0.221 485 S C 0.213 174.546 174.600 -0.445 0.000 0.975 485 S CA -0.273 57.684 58.200 -0.406 0.000 0.918 485 S CB -0.458 62.443 63.200 -0.500 0.000 0.772 485 S HN 0.120 nan 8.310 nan 0.000 0.531 486 F N 3.115 122.926 119.950 -0.230 0.000 2.443 486 F HA 0.540 5.063 4.527 -0.006 0.000 0.353 486 F C 0.808 176.566 175.800 -0.070 0.000 1.101 486 F CA -0.888 57.009 58.000 -0.173 0.000 1.226 486 F CB 0.461 39.262 39.000 -0.331 0.000 1.140 486 F HN 0.188 nan 8.300 nan 0.000 0.557 487 N N 0.989 119.837 118.700 0.247 0.000 2.416 487 N HA 0.374 5.110 4.740 -0.007 0.000 0.276 487 N C 0.419 176.092 175.510 0.272 0.000 1.261 487 N CA -0.101 53.046 53.050 0.162 0.000 0.790 487 N CB 2.113 40.647 38.487 0.077 0.000 1.554 487 N HN 0.566 nan 8.380 nan 0.000 0.481 488 A N 0.925 123.855 122.820 0.182 0.000 2.042 488 A HA -0.208 4.108 4.320 -0.007 0.000 0.222 488 A C 1.820 179.465 177.584 0.102 0.000 1.167 488 A CA 2.811 54.949 52.037 0.169 0.000 0.649 488 A CB -1.212 17.830 19.000 0.071 0.000 0.809 488 A HN 0.848 nan 8.150 nan 0.000 0.457 489 T N -2.893 111.712 114.554 0.085 0.000 3.072 489 T HA -0.064 4.282 4.350 -0.007 0.000 0.266 489 T C 1.007 175.729 174.700 0.037 0.000 1.127 489 T CA 1.134 63.258 62.100 0.040 0.000 1.107 489 T CB -0.395 68.490 68.868 0.028 0.000 0.910 489 T HN 0.407 nan 8.240 nan 0.000 0.513 490 D N 1.784 122.243 120.400 0.098 0.000 2.221 490 D HA -0.019 4.617 4.640 -0.007 0.000 0.204 490 D C 1.702 177.949 176.300 -0.088 0.000 0.982 490 D CA 0.855 54.896 54.000 0.068 0.000 0.857 490 D CB -0.131 40.818 40.800 0.248 0.000 0.934 490 D HN 0.475 nan 8.370 nan 0.000 0.475 491 L N -0.187 120.940 121.223 -0.159 0.000 2.585 491 L HA 0.154 4.490 4.340 -0.007 0.000 0.226 491 L C 2.114 178.918 176.870 -0.109 0.000 1.113 491 L CA -0.147 54.563 54.840 -0.217 0.000 0.876 491 L CB -0.038 41.837 42.059 -0.308 0.000 1.072 491 L HN -0.127 nan 8.230 nan 0.000 0.468 492 K N 1.035 121.396 120.400 -0.064 0.000 2.097 492 K HA -0.249 4.067 4.320 -0.007 0.000 0.214 492 K C 0.784 177.363 176.600 -0.036 0.000 1.052 492 K CA 2.111 58.375 56.287 -0.038 0.000 0.932 492 K CB 0.095 32.583 32.500 -0.020 0.000 0.716 492 K HN 0.322 nan 8.250 nan 0.000 0.455 493 D N -0.248 120.130 120.400 -0.037 0.000 2.440 493 D HA 0.107 4.743 4.640 -0.007 0.000 0.216 493 D C -0.423 175.858 176.300 -0.032 0.000 1.150 493 D CA 0.054 54.037 54.000 -0.028 0.000 0.832 493 D CB 0.418 41.208 40.800 -0.017 0.000 0.992 493 D HN 0.159 nan 8.370 nan 0.000 0.502 494 L N 1.461 122.658 121.223 -0.044 0.000 2.289 494 L HA 0.226 4.562 4.340 -0.007 0.000 0.285 494 L C 1.105 177.959 176.870 -0.026 0.000 1.049 494 L CA -0.599 54.221 54.840 -0.034 0.000 0.804 494 L CB 1.589 43.619 42.059 -0.049 0.000 1.195 494 L HN -0.110 nan 8.230 nan 0.000 0.428 495 S N 0.437 116.129 115.700 -0.013 0.000 2.608 495 S HA 0.061 4.527 4.470 -0.007 0.000 0.261 495 S C 1.284 175.889 174.600 0.009 0.000 1.314 495 S CA -0.150 58.053 58.200 0.005 0.000 0.992 495 S CB 1.305 64.536 63.200 0.050 0.000 0.935 495 S HN 0.753 nan 8.310 nan 0.000 0.564 496 S N 0.441 116.111 115.700 -0.050 0.000 2.399 496 S HA -0.218 4.248 4.470 -0.007 0.000 0.231 496 S C 1.450 176.004 174.600 -0.077 0.000 1.022 496 S CA 1.490 59.624 58.200 -0.109 0.000 0.983 496 S CB -1.217 61.870 63.200 -0.190 0.000 0.803 496 S HN 0.885 nan 8.310 nan 0.000 0.480 497 H N 1.622 120.741 119.070 0.082 0.000 2.353 497 H HA 0.055 4.607 4.556 -0.007 0.000 0.300 497 H C 2.472 177.954 175.328 0.257 0.000 1.090 497 H CA 1.765 57.930 56.048 0.196 0.000 1.327 497 H CB -0.427 29.516 29.762 0.302 0.000 1.383 497 H HN 0.500 nan 8.280 nan 0.000 0.508 498 Q N 0.159 120.112 119.800 0.255 0.000 2.167 498 Q HA -0.075 4.261 4.340 -0.007 0.000 0.202 498 Q C 2.133 178.272 176.000 0.231 0.000 0.970 498 Q CA 0.812 56.770 55.803 0.260 0.000 0.855 498 Q CB 0.048 28.844 28.738 0.096 0.000 0.911 498 Q HN 0.474 nan 8.270 nan 0.000 0.438 499 L N 0.419 121.722 121.223 0.134 0.000 2.056 499 L HA -0.193 4.143 4.340 -0.007 0.000 0.207 499 L C 2.174 179.100 176.870 0.094 0.000 1.078 499 L CA 1.070 55.970 54.840 0.100 0.000 0.749 499 L CB -0.419 41.638 42.059 -0.003 0.000 0.901 499 L HN 0.313 nan 8.230 nan 0.000 0.433 500 N N 0.322 119.064 118.700 0.071 0.000 2.069 500 N HA -0.274 4.462 4.740 -0.007 0.000 0.191 500 N C 1.760 177.314 175.510 0.073 0.000 1.031 500 N CA 1.643 54.723 53.050 0.051 0.000 0.852 500 N CB 0.026 38.568 38.487 0.091 0.000 1.018 500 N HN 0.168 nan 8.380 nan 0.000 0.423 501 E N -0.675 119.627 120.200 0.170 0.000 2.152 501 E HA -0.109 4.237 4.350 -0.007 0.000 0.192 501 E C 1.682 178.356 176.600 0.123 0.000 0.983 501 E CA 0.630 57.099 56.400 0.116 0.000 0.818 501 E CB -0.575 29.225 29.700 0.167 0.000 0.758 501 E HN 0.477 nan 8.360 nan 0.000 0.467 502 F N 0.668 120.646 119.950 0.047 0.000 2.095 502 F HA -0.123 4.400 4.527 -0.006 0.000 0.298 502 F C 1.643 177.431 175.800 -0.020 0.000 1.104 502 F CA 1.514 59.530 58.000 0.027 0.000 1.232 502 F CB -0.376 38.636 39.000 0.020 0.000 0.987 502 F HN 0.061 nan 8.300 nan 0.000 0.475 503 L N 0.070 121.098 121.223 -0.324 0.000 2.093 503 L HA -0.135 4.201 4.340 -0.007 0.000 0.208 503 L C 2.842 179.531 176.870 -0.301 0.000 1.085 503 L CA 1.097 55.674 54.840 -0.439 0.000 0.755 503 L CB -1.232 40.651 42.059 -0.295 0.000 0.904 503 L HN 0.270 nan 8.230 nan 0.000 0.435 504 A N -0.721 121.992 122.820 -0.177 0.000 1.877 504 A HA -0.218 4.098 4.320 -0.007 0.000 0.216 504 A C 2.276 179.779 177.584 -0.135 0.000 1.186 504 A CA 1.254 53.212 52.037 -0.132 0.000 0.620 504 A CB -0.416 18.535 19.000 -0.081 0.000 0.822 504 A HN 0.366 nan 8.150 nan 0.000 0.443 505 Q N -0.444 119.282 119.800 -0.125 0.000 2.077 505 Q HA -0.171 4.165 4.340 -0.007 0.000 0.206 505 Q C 2.213 178.133 176.000 -0.133 0.000 0.989 505 Q CA 2.324 58.072 55.803 -0.092 0.000 0.853 505 Q CB -1.025 27.694 28.738 -0.031 0.000 0.907 505 Q HN 0.688 nan 8.270 nan 0.000 0.418 506 T N 1.594 115.995 114.554 -0.255 0.000 2.857 506 T HA -0.081 4.265 4.350 -0.007 0.000 0.266 506 T C 1.862 176.448 174.700 -0.189 0.000 1.048 506 T CA 0.727 62.678 62.100 -0.248 0.000 1.139 506 T CB -0.225 68.367 68.868 -0.460 0.000 0.874 506 T HN 0.121 nan 8.240 nan 0.000 0.455 507 L N 1.356 122.455 121.223 -0.206 0.000 2.131 507 L HA -0.024 4.312 4.340 -0.007 0.000 0.210 507 L C 2.334 179.120 176.870 -0.141 0.000 1.092 507 L CA 1.655 56.385 54.840 -0.182 0.000 0.759 507 L CB -0.663 41.272 42.059 -0.206 0.000 0.903 507 L HN 0.211 nan 8.230 nan 0.000 0.435 508 Q N -0.698 119.031 119.800 -0.118 0.000 2.234 508 Q HA -0.186 4.150 4.340 -0.007 0.000 0.206 508 Q C 1.530 177.485 176.000 -0.075 0.000 0.980 508 Q CA 1.486 57.236 55.803 -0.088 0.000 0.869 508 Q CB 0.045 28.743 28.738 -0.067 0.000 0.912 508 Q HN 0.398 nan 8.270 nan 0.000 0.436 509 R N -0.525 119.931 120.500 -0.074 0.000 2.393 509 R HA 0.260 4.596 4.340 -0.007 0.000 0.244 509 R C -0.321 175.935 176.300 -0.074 0.000 0.920 509 R CA 0.009 56.075 56.100 -0.058 0.000 1.076 509 R CB 0.642 30.921 30.300 -0.034 0.000 1.119 509 R HN 0.053 nan 8.270 nan 0.000 0.524 510 A N 2.442 125.203 122.820 -0.099 0.000 2.462 510 A HA 0.324 4.640 4.320 -0.007 0.000 0.243 510 A C -1.875 175.646 177.584 -0.106 0.000 1.076 510 A CA -0.940 51.028 52.037 -0.116 0.000 0.773 510 A CB -0.217 18.695 19.000 -0.146 0.000 1.010 510 A HN 0.043 nan 8.150 nan 0.000 0.493 511 P HA 0.490 nan 4.420 nan 0.000 0.281 511 P C -0.966 176.261 177.300 -0.121 0.000 1.249 511 P CA -0.391 62.632 63.100 -0.129 0.000 0.810 511 P CB 0.799 32.420 31.700 -0.132 0.000 1.008 512 L N 2.837 123.981 121.223 -0.131 0.000 2.365 512 L HA 0.549 4.885 4.340 -0.007 0.000 0.267 512 L C -2.088 174.673 176.870 -0.181 0.000 1.033 512 L CA -2.200 52.546 54.840 -0.156 0.000 0.802 512 L CB -0.215 41.781 42.059 -0.105 0.000 1.267 512 L HN 0.291 nan 8.230 nan 0.000 0.457 513 P HA 0.039 nan 4.420 nan 0.000 0.269 513 P C 0.564 177.807 177.300 -0.095 0.000 1.209 513 P CA -0.368 62.628 63.100 -0.173 0.000 0.776 513 P CB 0.514 32.095 31.700 -0.199 0.000 0.876 514 L N 3.516 124.679 121.223 -0.100 0.000 2.042 514 L HA -0.087 4.249 4.340 -0.007 0.000 0.210 514 L C 2.229 178.994 176.870 -0.175 0.000 1.076 514 L CA 2.554 57.292 54.840 -0.171 0.000 0.749 514 L CB -1.692 40.276 42.059 -0.152 0.000 0.893 514 L HN 0.550 nan 8.230 nan 0.000 0.432 515 G N -1.809 106.965 108.800 -0.042 0.000 2.476 515 G HA2 -0.361 3.595 3.960 -0.007 0.000 0.218 515 G HA3 -0.361 3.595 3.960 -0.007 0.000 0.218 515 G C 1.352 176.292 174.900 0.067 0.000 1.164 515 G CA 1.261 46.362 45.100 0.002 0.000 0.768 515 G HN 0.544 nan 8.290 nan 0.000 0.560 516 H N 0.519 119.589 119.070 0.000 0.000 2.267 516 H HA -0.042 4.510 4.556 -0.006 0.000 0.297 516 H C 2.739 178.098 175.328 0.051 0.000 1.080 516 H CA 1.252 57.387 56.048 0.146 0.000 1.278 516 H CB -0.339 29.543 29.762 0.200 0.000 1.365 516 H HN 0.195 nan 8.280 nan 0.000 0.489 517 I N 1.099 121.695 120.570 0.043 0.000 2.145 517 I HA -0.301 3.865 4.170 -0.007 0.000 0.244 517 I C 2.034 178.012 176.117 -0.231 0.000 1.075 517 I CA 1.536 62.782 61.300 -0.090 0.000 1.332 517 I CB -1.009 36.866 38.000 -0.209 0.000 1.033 517 I HN 0.285 nan 8.210 nan 0.000 0.410 518 K N 0.066 120.163 120.400 -0.504 0.000 2.097 518 K HA -0.206 4.110 4.320 -0.007 0.000 0.206 518 K C 2.231 178.730 176.600 -0.169 0.000 1.049 518 K CA 1.272 57.213 56.287 -0.577 0.000 0.933 518 K CB -0.160 32.038 32.500 -0.503 0.000 0.717 518 K HN 0.097 nan 8.250 nan 0.000 0.442 519 R N 1.166 121.623 120.500 -0.072 0.000 2.090 519 R HA 0.019 4.355 4.340 -0.007 0.000 0.228 519 R C 2.083 178.356 176.300 -0.046 0.000 1.110 519 R CA 1.181 57.289 56.100 0.012 0.000 0.973 519 R CB -0.208 30.157 30.300 0.109 0.000 0.869 519 R HN 0.127 nan 8.270 nan 0.000 0.440 520 M N 0.010 119.512 119.600 -0.162 0.000 2.117 520 M HA -0.202 4.274 4.480 -0.007 0.000 0.262 520 M C 2.081 178.110 176.300 -0.451 0.000 1.065 520 M CA 2.030 56.989 55.300 -0.568 0.000 1.114 520 M CB -0.073 32.163 32.600 -0.608 0.000 1.361 520 M HN 0.219 nan 8.290 nan 0.000 0.408 521 Q N 0.752 120.509 119.800 -0.071 0.000 2.084 521 Q HA -0.239 4.097 4.340 -0.007 0.000 0.202 521 Q C 1.672 177.641 176.000 -0.052 0.000 0.978 521 Q CA 2.352 58.174 55.803 0.031 0.000 0.844 521 Q CB -0.444 28.641 28.738 0.580 0.000 0.898 521 Q HN 0.634 nan 8.270 nan 0.000 0.426 522 E N -0.853 119.331 120.200 -0.026 0.000 2.097 522 E HA -0.183 4.163 4.350 -0.007 0.000 0.196 522 E C 1.626 178.173 176.600 -0.089 0.000 1.000 522 E CA 2.057 58.441 56.400 -0.028 0.000 0.804 522 E CB 0.057 29.750 29.700 -0.011 0.000 0.740 522 E HN 0.420 nan 8.360 nan 0.000 0.454 523 V N -2.515 117.281 119.914 -0.196 0.000 3.431 523 V HA 0.060 4.176 4.120 -0.007 0.000 0.253 523 V C 1.295 177.308 176.094 -0.136 0.000 1.184 523 V CA 0.379 62.569 62.300 -0.183 0.000 1.104 523 V CB -0.239 31.460 31.823 -0.207 0.000 0.799 523 V HN 0.168 nan 8.190 nan 0.000 0.462 524 Y N 0.584 120.634 120.300 -0.416 0.000 2.430 524 Y HA 0.398 4.944 4.550 -0.007 0.000 0.248 524 Y C 1.349 176.841 175.900 -0.680 0.000 1.108 524 Y CA -0.763 56.912 58.100 -0.709 0.000 1.264 524 Y CB -0.867 36.701 38.460 -1.487 0.000 1.172 524 Y HN 0.471 nan 8.280 nan 0.000 0.520 525 N N 0.610 119.103 118.700 -0.345 0.000 2.707 525 N HA -0.260 4.476 4.740 -0.007 0.000 0.253 525 N C -0.002 175.391 175.510 -0.194 0.000 0.998 525 N CA -0.068 52.864 53.050 -0.196 0.000 0.751 525 N CB -0.859 37.580 38.487 -0.079 0.000 0.920 525 N HN 0.071 nan 8.380 nan 0.000 0.539 526 F N 0.504 120.191 119.950 -0.439 0.000 2.307 526 F HA -0.097 4.426 4.527 -0.006 0.000 0.301 526 F C 2.196 177.757 175.800 -0.399 0.000 1.076 526 F CA 0.743 58.322 58.000 -0.702 0.000 1.383 526 F CB -0.463 37.489 39.000 -1.747 0.000 1.055 526 F HN 0.295 nan 8.300 nan 0.000 0.526 527 N N 0.189 118.940 118.700 0.086 0.000 2.289 527 N HA -0.112 4.624 4.740 -0.007 0.000 0.184 527 N C 1.984 177.570 175.510 0.126 0.000 1.016 527 N CA 1.183 54.387 53.050 0.257 0.000 0.872 527 N CB -0.422 38.218 38.487 0.254 0.000 0.973 527 N HN 0.263 nan 8.380 nan 0.000 0.433 528 A N 0.217 123.077 122.820 0.066 0.000 2.123 528 A HA 0.154 4.470 4.320 -0.007 0.000 0.214 528 A C 1.010 178.615 177.584 0.036 0.000 1.152 528 A CA -0.091 51.971 52.037 0.042 0.000 0.728 528 A CB -0.076 18.937 19.000 0.022 0.000 0.814 528 A HN 0.137 nan 8.150 nan 0.000 0.464 529 I N 1.151 121.746 120.570 0.042 0.000 2.529 529 I HA 0.032 4.198 4.170 -0.007 0.000 0.284 529 I C 0.347 176.474 176.117 0.016 0.000 1.082 529 I CA -0.238 61.076 61.300 0.023 0.000 1.406 529 I CB 0.737 38.747 38.000 0.016 0.000 1.405 529 I HN 0.224 nan 8.210 nan 0.000 0.548 530 N N 3.755 122.457 118.700 0.003 0.000 2.184 530 N HA -0.010 4.726 4.740 -0.007 0.000 0.206 530 N C 0.304 175.810 175.510 -0.007 0.000 1.151 530 N CA 0.016 53.067 53.050 0.001 0.000 0.878 530 N CB 0.080 38.570 38.487 0.004 0.000 1.014 530 N HN 0.548 nan 8.380 nan 0.000 0.512 531 N N 2.113 120.803 118.700 -0.017 0.000 2.374 531 N HA -0.074 4.662 4.740 -0.007 0.000 0.269 531 N C 1.258 176.745 175.510 -0.038 0.000 1.310 531 N CA 0.290 53.328 53.050 -0.020 0.000 0.877 531 N CB 0.830 39.293 38.487 -0.039 0.000 1.096 531 N HN 0.144 nan 8.380 nan 0.000 0.484 532 S N 3.685 119.368 115.700 -0.028 0.000 2.382 532 S HA -0.129 4.337 4.470 -0.007 0.000 0.228 532 S C 1.277 175.677 174.600 -0.333 0.000 1.027 532 S CA 0.719 58.826 58.200 -0.154 0.000 0.991 532 S CB -0.099 63.087 63.200 -0.024 0.000 0.823 532 S HN 0.634 nan 8.310 nan 0.000 0.469 533 E N 1.452 121.598 120.200 -0.091 0.000 2.051 533 E HA -0.047 4.299 4.350 -0.007 0.000 0.192 533 E C 2.179 178.785 176.600 0.010 0.000 0.991 533 E CA 1.275 57.680 56.400 0.009 0.000 0.799 533 E CB -0.443 29.337 29.700 0.133 0.000 0.748 533 E HN 0.611 nan 8.360 nan 0.000 0.449 534 I N 0.643 121.190 120.570 -0.039 0.000 2.179 534 I HA -0.257 3.909 4.170 -0.007 0.000 0.242 534 I C 2.866 178.940 176.117 -0.070 0.000 1.088 534 I CA 1.047 62.295 61.300 -0.086 0.000 1.357 534 I CB -0.227 37.692 38.000 -0.134 0.000 1.051 534 I HN 0.011 nan 8.210 nan 0.000 0.409 535 R N 0.626 121.097 120.500 -0.048 0.000 2.081 535 R HA -0.233 4.103 4.340 -0.007 0.000 0.235 535 R C 2.452 178.750 176.300 -0.003 0.000 1.131 535 R CA 1.722 57.838 56.100 0.026 0.000 0.960 535 R CB -0.441 29.858 30.300 -0.001 0.000 0.856 535 R HN 0.242 nan 8.270 nan 0.000 0.436 536 F N 1.570 121.339 119.950 -0.302 0.000 2.043 536 F HA -0.259 4.263 4.527 -0.007 0.000 0.297 536 F C 2.113 177.801 175.800 -0.186 0.000 1.118 536 F CA 1.970 59.761 58.000 -0.349 0.000 1.202 536 F CB -0.316 38.286 39.000 -0.664 0.000 0.965 536 F HN -0.065 nan 8.300 nan 0.000 0.482 537 R N -0.323 119.962 120.500 -0.358 0.000 2.096 537 R HA -0.235 4.101 4.340 -0.007 0.000 0.235 537 R C 2.407 178.537 176.300 -0.283 0.000 1.127 537 R CA 1.706 57.540 56.100 -0.444 0.000 0.968 537 R CB -1.225 28.949 30.300 -0.211 0.000 0.861 537 R HN 0.693 nan 8.270 nan 0.000 0.440 538 W N 1.709 122.804 121.300 -0.341 0.000 2.358 538 W HA -0.176 4.481 4.660 -0.006 0.000 0.303 538 W C 1.289 177.695 176.519 -0.189 0.000 1.208 538 W CA 1.147 58.339 57.345 -0.256 0.000 1.274 538 W CB -0.132 29.189 29.460 -0.232 0.000 1.138 538 W HN 0.080 nan 8.180 nan 0.000 0.515 539 L N 0.654 121.632 121.223 -0.407 0.000 2.093 539 L HA -0.179 4.157 4.340 -0.007 0.000 0.208 539 L C 2.891 179.487 176.870 -0.458 0.000 1.085 539 L CA 1.191 55.729 54.840 -0.502 0.000 0.755 539 L CB -0.800 41.077 42.059 -0.303 0.000 0.904 539 L HN -0.068 nan 8.230 nan 0.000 0.435 540 R N -0.164 120.050 120.500 -0.476 0.000 2.073 540 R HA -0.195 4.141 4.340 -0.007 0.000 0.234 540 R C 2.229 178.308 176.300 -0.369 0.000 1.134 540 R CA 1.346 57.185 56.100 -0.435 0.000 0.952 540 R CB -0.658 29.307 30.300 -0.559 0.000 0.850 540 R HN 0.177 nan 8.270 nan 0.000 0.433 541 L N 0.928 121.934 121.223 -0.363 0.000 2.042 541 L HA -0.210 4.126 4.340 -0.007 0.000 0.210 541 L C 2.130 178.798 176.870 -0.338 0.000 1.076 541 L CA 1.660 56.323 54.840 -0.295 0.000 0.749 541 L CB -0.563 41.376 42.059 -0.200 0.000 0.893 541 L HN 0.198 nan 8.230 nan 0.000 0.432 542 C N -0.611 118.398 119.300 -0.486 0.000 2.453 542 C HA -0.102 4.354 4.460 -0.007 0.000 0.277 542 C C 2.683 177.494 174.990 -0.298 0.000 1.262 542 C CA 0.450 59.221 59.018 -0.412 0.000 1.718 542 C CB -0.888 26.505 27.740 -0.579 0.000 2.031 542 C HN 0.563 nan 8.230 nan 0.000 0.480 543 I N 0.948 121.322 120.570 -0.328 0.000 2.252 543 I HA -0.167 3.999 4.170 -0.007 0.000 0.245 543 I C 2.519 178.367 176.117 -0.448 0.000 1.102 543 I CA 1.606 62.706 61.300 -0.332 0.000 1.385 543 I CB -1.629 36.255 38.000 -0.194 0.000 1.064 543 I HN 0.508 nan 8.210 nan 0.000 0.414 544 Q N -0.034 119.571 119.800 -0.325 0.000 2.291 544 Q HA -0.076 4.260 4.340 -0.007 0.000 0.205 544 Q C 1.887 177.707 176.000 -0.300 0.000 0.970 544 Q CA 1.187 56.820 55.803 -0.284 0.000 0.876 544 Q CB -0.064 28.547 28.738 -0.211 0.000 0.935 544 Q HN 0.358 nan 8.270 nan 0.000 0.455 545 S N 0.078 115.596 115.700 -0.304 0.000 2.575 545 S HA 0.097 4.563 4.470 -0.007 0.000 0.215 545 S C -0.205 174.214 174.600 -0.303 0.000 0.966 545 S CA -0.071 57.977 58.200 -0.254 0.000 0.911 545 S CB 0.261 63.340 63.200 -0.202 0.000 0.780 545 S HN 0.274 nan 8.310 nan 0.000 0.514 546 K N 0.118 120.189 120.400 -0.548 0.000 3.200 546 K HA -0.155 4.161 4.320 -0.007 0.000 0.272 546 K C -1.111 175.332 176.600 -0.262 0.000 1.150 546 K CA 0.288 56.045 56.287 -0.884 0.000 0.801 546 K CB -1.496 30.722 32.500 -0.471 0.000 1.269 546 K HN 0.447 nan 8.250 nan 0.000 0.500 547 W N 2.824 123.916 121.300 -0.346 0.000 2.317 547 W HA 0.222 4.877 4.660 -0.007 0.000 0.327 547 W C 0.944 177.484 176.519 0.035 0.000 1.036 547 W CA -0.980 56.300 57.345 -0.109 0.000 1.419 547 W CB 0.083 29.449 29.460 -0.157 0.000 1.253 547 W HN 0.150 nan 8.180 nan 0.000 0.392 548 E N 1.879 122.285 120.200 0.343 0.000 2.171 548 E HA -0.277 4.069 4.350 -0.007 0.000 0.197 548 E C 1.031 177.556 176.600 -0.124 0.000 0.997 548 E CA 1.872 58.381 56.400 0.181 0.000 0.810 548 E CB 0.251 30.055 29.700 0.172 0.000 0.738 548 E HN 0.424 nan 8.360 nan 0.000 0.467 549 D N 0.173 120.286 120.400 -0.479 0.000 2.221 549 D HA -0.136 4.500 4.640 -0.007 0.000 0.204 549 D C 1.543 177.496 176.300 -0.578 0.000 0.982 549 D CA 1.186 54.796 54.000 -0.651 0.000 0.857 549 D CB -0.105 40.053 40.800 -1.070 0.000 0.934 549 D HN 0.214 nan 8.370 nan 0.000 0.475 550 A N -0.239 122.249 122.820 -0.553 0.000 2.195 550 A HA 0.111 4.427 4.320 -0.007 0.000 0.210 550 A C 2.106 179.563 177.584 -0.211 0.000 1.165 550 A CA -0.137 51.665 52.037 -0.393 0.000 0.806 550 A CB -0.269 18.486 19.000 -0.409 0.000 0.847 550 A HN 0.123 nan 8.150 nan 0.000 0.482 551 I N 1.049 121.546 120.570 -0.121 0.000 2.087 551 I HA -0.219 3.947 4.170 -0.007 0.000 0.240 551 I C -0.285 175.775 176.117 -0.096 0.000 1.054 551 I CA 1.947 63.213 61.300 -0.057 0.000 1.311 551 I CB -1.146 36.843 38.000 -0.019 0.000 1.024 551 I HN 0.241 nan 8.210 nan 0.000 0.402 552 P HA -0.150 nan 4.420 nan 0.000 0.217 552 P C 1.928 179.166 177.300 -0.103 0.000 1.150 552 P CA 1.648 64.693 63.100 -0.093 0.000 0.832 552 P CB -0.126 31.525 31.700 -0.083 0.000 0.787 553 L N -0.668 120.480 121.223 -0.125 0.000 2.093 553 L HA -0.098 4.238 4.340 -0.007 0.000 0.208 553 L C 2.760 179.557 176.870 -0.122 0.000 1.085 553 L CA 1.631 56.404 54.840 -0.112 0.000 0.755 553 L CB -1.397 40.592 42.059 -0.116 0.000 0.904 553 L HN -0.064 nan 8.230 nan 0.000 0.435 554 A N 0.188 122.918 122.820 -0.149 0.000 1.929 554 A HA -0.080 4.236 4.320 -0.007 0.000 0.216 554 A C 2.294 179.758 177.584 -0.200 0.000 1.176 554 A CA 1.096 53.035 52.037 -0.164 0.000 0.628 554 A CB -0.545 18.356 19.000 -0.166 0.000 0.816 554 A HN 0.326 nan 8.150 nan 0.000 0.444 555 L N -0.674 120.437 121.223 -0.186 0.000 2.056 555 L HA -0.192 4.144 4.340 -0.007 0.000 0.207 555 L C 2.620 179.368 176.870 -0.204 0.000 1.078 555 L CA 1.942 56.645 54.840 -0.228 0.000 0.749 555 L CB -0.372 41.605 42.059 -0.138 0.000 0.901 555 L HN 0.477 nan 8.230 nan 0.000 0.433 556 K N 0.352 120.673 120.400 -0.132 0.000 2.002 556 K HA -0.246 4.070 4.320 -0.007 0.000 0.209 556 K C 2.245 178.791 176.600 -0.090 0.000 1.048 556 K CA 1.702 57.934 56.287 -0.092 0.000 0.930 556 K CB -0.142 32.322 32.500 -0.060 0.000 0.714 556 K HN 0.105 nan 8.250 nan 0.000 0.438 557 M N 0.088 119.634 119.600 -0.091 0.000 2.159 557 M HA -0.130 4.346 4.480 -0.007 0.000 0.263 557 M C 1.949 178.208 176.300 -0.068 0.000 1.063 557 M CA 1.778 57.041 55.300 -0.062 0.000 1.110 557 M CB -0.082 32.486 32.600 -0.054 0.000 1.374 557 M HN 0.312 nan 8.290 nan 0.000 0.411 558 A N -0.392 122.329 122.820 -0.165 0.000 1.969 558 A HA -0.146 4.170 4.320 -0.007 0.000 0.218 558 A C 2.093 179.605 177.584 -0.120 0.000 1.169 558 A CA 2.106 54.006 52.037 -0.227 0.000 0.635 558 A CB -1.009 17.590 19.000 -0.668 0.000 0.810 558 A HN 0.688 nan 8.150 nan 0.000 0.445 559 T N -3.401 111.058 114.554 -0.159 0.000 3.034 559 T HA 0.126 4.472 4.350 -0.007 0.000 0.248 559 T C 1.445 176.116 174.700 -0.048 0.000 1.040 559 T CA 0.816 62.829 62.100 -0.144 0.000 1.107 559 T CB -0.120 68.479 68.868 -0.448 0.000 0.932 559 T HN 0.514 nan 8.240 nan 0.000 0.474 560 E N 1.269 121.453 120.200 -0.027 0.000 2.347 560 E HA 0.015 4.361 4.350 -0.007 0.000 0.196 560 E C 0.587 177.214 176.600 0.046 0.000 1.008 560 E CA 0.522 56.935 56.400 0.022 0.000 0.852 560 E CB 0.067 29.777 29.700 0.016 0.000 0.783 560 E HN 0.746 nan 8.360 nan 0.000 0.505 561 Q N -1.901 117.931 119.800 0.053 0.000 2.528 561 Q HA 0.548 4.884 4.340 -0.007 0.000 0.289 561 Q C 0.222 176.267 176.000 0.075 0.000 1.091 561 Q CA -0.810 55.038 55.803 0.075 0.000 0.797 561 Q CB 1.195 29.993 28.738 0.100 0.000 1.466 561 Q HN -0.055 nan 8.270 nan 0.000 0.436 562 G N -0.223 108.611 108.800 0.056 0.000 3.839 562 G HA2 0.106 4.062 3.960 -0.007 0.000 0.286 562 G HA3 0.106 4.062 3.960 -0.007 0.000 0.286 562 G C -0.470 174.371 174.900 -0.097 0.000 1.005 562 G CA -0.579 44.536 45.100 0.024 0.000 0.824 562 G HN 0.452 nan 8.290 nan 0.000 0.489 563 R N 0.994 121.418 120.500 -0.126 0.000 2.483 563 R HA 0.159 4.495 4.340 -0.007 0.000 0.329 563 R C 1.601 177.685 176.300 -0.361 0.000 0.961 563 R CA -0.164 55.740 56.100 -0.326 0.000 1.041 563 R CB 0.122 30.163 30.300 -0.431 0.000 0.930 563 R HN 0.199 nan 8.270 nan 0.000 0.413 564 M N 3.573 122.920 119.600 -0.423 0.000 2.144 564 M HA -0.279 4.197 4.480 -0.007 0.000 0.260 564 M C 2.072 178.213 176.300 -0.265 0.000 1.067 564 M CA 1.922 57.033 55.300 -0.314 0.000 1.095 564 M CB -0.275 32.089 32.600 -0.395 0.000 1.365 564 M HN 0.623 nan 8.290 nan 0.000 0.406 565 K N 0.268 120.424 120.400 -0.407 0.000 2.113 565 K HA -0.202 4.114 4.320 -0.007 0.000 0.208 565 K C 1.389 177.712 176.600 -0.462 0.000 1.047 565 K CA 1.688 57.708 56.287 -0.444 0.000 0.928 565 K CB 0.035 32.126 32.500 -0.681 0.000 0.716 565 K HN 0.180 nan 8.250 nan 0.000 0.446 566 F N -0.130 119.530 119.950 -0.484 0.000 2.315 566 F HA 0.094 4.617 4.527 -0.007 0.000 0.284 566 F C 2.535 178.295 175.800 -0.066 0.000 1.049 566 F CA 0.620 58.287 58.000 -0.555 0.000 1.323 566 F CB -1.060 37.682 39.000 -0.429 0.000 1.113 566 F HN -0.095 nan 8.300 nan 0.000 0.544 567 T N 0.754 115.387 114.554 0.132 0.000 2.746 567 T HA -0.140 4.206 4.350 -0.007 0.000 0.267 567 T C 2.166 177.014 174.700 0.246 0.000 1.039 567 T CA 1.392 63.593 62.100 0.168 0.000 1.142 567 T CB -0.161 68.801 68.868 0.156 0.000 0.866 567 T HN 0.099 nan 8.240 nan 0.000 0.444 568 R N 0.705 121.298 120.500 0.155 0.000 2.088 568 R HA -0.075 4.261 4.340 -0.007 0.000 0.232 568 R C -0.457 175.945 176.300 0.171 0.000 1.136 568 R CA 1.675 57.861 56.100 0.144 0.000 0.926 568 R CB -1.418 28.910 30.300 0.048 0.000 0.837 568 R HN 0.332 nan 8.270 nan 0.000 0.429 569 P HA -0.103 nan 4.420 nan 0.000 0.220 569 P C 1.102 178.497 177.300 0.158 0.000 1.148 569 P CA 1.102 64.311 63.100 0.182 0.000 0.803 569 P CB 0.012 31.888 31.700 0.294 0.000 0.782 570 L N -2.479 118.865 121.223 0.203 0.000 1.994 570 L HA -0.168 4.168 4.340 -0.007 0.000 0.208 570 L C 2.312 179.176 176.870 -0.011 0.000 1.071 570 L CA 1.495 56.364 54.840 0.048 0.000 0.745 570 L CB -0.905 41.155 42.059 0.002 0.000 0.892 570 L HN -0.085 nan 8.230 nan 0.000 0.431 571 F N 0.491 120.457 119.950 0.026 0.000 2.095 571 F HA -0.271 4.252 4.527 -0.006 0.000 0.298 571 F C 2.657 178.448 175.800 -0.015 0.000 1.104 571 F CA 1.647 59.642 58.000 -0.008 0.000 1.232 571 F CB -0.424 38.555 39.000 -0.035 0.000 0.987 571 F HN -0.054 nan 8.300 nan 0.000 0.475 572 K N 0.188 120.699 120.400 0.185 0.000 1.991 572 K HA -0.216 4.100 4.320 -0.007 0.000 0.212 572 K C 1.845 178.492 176.600 0.079 0.000 1.049 572 K CA 2.023 58.368 56.287 0.096 0.000 0.932 572 K CB -0.303 32.230 32.500 0.055 0.000 0.717 572 K HN 0.077 nan 8.250 nan 0.000 0.441 573 D N 0.749 121.177 120.400 0.047 0.000 2.106 573 D HA -0.202 4.434 4.640 -0.007 0.000 0.191 573 D C 1.936 178.282 176.300 0.077 0.000 0.997 573 D CA 1.166 55.176 54.000 0.018 0.000 0.834 573 D CB -0.311 40.457 40.800 -0.054 0.000 0.956 573 D HN 0.185 nan 8.370 nan 0.000 0.448 574 L N 0.399 121.667 121.223 0.074 0.000 2.081 574 L HA -0.204 4.132 4.340 -0.007 0.000 0.212 574 L C 2.387 179.345 176.870 0.146 0.000 1.080 574 L CA 1.309 56.216 54.840 0.111 0.000 0.754 574 L CB -0.367 41.709 42.059 0.028 0.000 0.893 574 L HN 0.008 nan 8.230 nan 0.000 0.433 575 A N -0.593 122.313 122.820 0.143 0.000 2.066 575 A HA 0.052 4.368 4.320 -0.007 0.000 0.218 575 A C 2.275 180.021 177.584 0.270 0.000 1.157 575 A CA 1.297 53.442 52.037 0.179 0.000 0.670 575 A CB -0.410 18.670 19.000 0.134 0.000 0.804 575 A HN 0.383 nan 8.150 nan 0.000 0.453 576 A N -1.781 121.152 122.820 0.190 0.000 2.275 576 A HA 0.415 4.731 4.320 -0.007 0.000 0.212 576 A C 0.341 178.054 177.584 0.214 0.000 1.201 576 A CA -0.124 52.006 52.037 0.155 0.000 0.843 576 A CB -0.198 18.852 19.000 0.084 0.000 0.873 576 A HN 0.430 nan 8.150 nan 0.000 0.492 577 F N 2.194 122.172 119.950 0.046 0.000 2.385 577 F HA 0.376 4.899 4.527 -0.007 0.000 0.360 577 F C 0.787 176.620 175.800 0.055 0.000 1.122 577 F CA -2.095 55.920 58.000 0.026 0.000 1.090 577 F CB 0.911 39.913 39.000 0.003 0.000 1.150 577 F HN 0.288 nan 8.300 nan 0.000 0.472 578 D N 3.515 123.953 120.400 0.064 0.000 2.149 578 D HA -0.220 4.416 4.640 -0.007 0.000 0.198 578 D C 1.293 177.427 176.300 -0.277 0.000 0.990 578 D CA 1.398 55.347 54.000 -0.085 0.000 0.839 578 D CB -0.139 40.640 40.800 -0.034 0.000 0.948 578 D HN 0.308 nan 8.370 nan 0.000 0.460 579 K N 0.003 119.982 120.400 -0.700 0.000 2.280 579 K HA -0.003 4.313 4.320 -0.007 0.000 0.202 579 K C 1.929 178.230 176.600 -0.499 0.000 1.047 579 K CA 1.231 57.121 56.287 -0.662 0.000 0.942 579 K CB -0.199 31.796 32.500 -0.841 0.000 0.739 579 K HN 0.496 nan 8.250 nan 0.000 0.457 580 S N -1.412 113.993 115.700 -0.491 0.000 2.578 580 S HA 0.026 4.492 4.470 -0.007 0.000 0.228 580 S C 1.656 176.225 174.600 -0.052 0.000 1.022 580 S CA -0.405 57.674 58.200 -0.201 0.000 0.967 580 S CB -0.194 62.946 63.200 -0.100 0.000 0.914 580 S HN 0.285 nan 8.310 nan 0.000 0.515 581 H N 2.664 121.677 119.070 -0.095 0.000 2.265 581 H HA -0.165 4.386 4.556 -0.007 0.000 0.293 581 H C 1.053 176.385 175.328 0.006 0.000 1.089 581 H CA 2.474 58.513 56.048 -0.016 0.000 1.244 581 H CB -0.431 29.321 29.762 -0.018 0.000 1.355 581 H HN 0.353 nan 8.280 nan 0.000 0.485 582 D N 0.390 120.805 120.400 0.026 0.000 2.117 582 D HA -0.145 4.491 4.640 -0.007 0.000 0.197 582 D C 2.435 178.706 176.300 -0.048 0.000 0.987 582 D CA 1.211 55.202 54.000 -0.015 0.000 0.829 582 D CB -0.258 40.576 40.800 0.056 0.000 0.961 582 D HN 0.636 nan 8.370 nan 0.000 0.460 583 Q N 0.479 120.261 119.800 -0.030 0.000 2.230 583 Q HA 0.035 4.371 4.340 -0.007 0.000 0.202 583 Q C 2.163 178.187 176.000 0.040 0.000 0.963 583 Q CA 1.103 56.907 55.803 0.002 0.000 0.866 583 Q CB -0.045 28.689 28.738 -0.008 0.000 0.931 583 Q HN 0.185 nan 8.270 nan 0.000 0.452 584 A N 1.263 124.094 122.820 0.019 0.000 1.858 584 A HA -0.160 4.156 4.320 -0.007 0.000 0.216 584 A C 2.390 180.072 177.584 0.163 0.000 1.190 584 A CA 1.736 53.858 52.037 0.142 0.000 0.617 584 A CB -1.069 17.999 19.000 0.114 0.000 0.827 584 A HN 0.333 nan 8.150 nan 0.000 0.443 585 V N -0.782 119.111 119.914 -0.036 0.000 2.427 585 V HA -0.191 3.925 4.120 -0.007 0.000 0.248 585 V C 2.326 178.472 176.094 0.086 0.000 1.051 585 V CA 2.475 64.776 62.300 0.001 0.000 1.048 585 V CB -0.898 30.864 31.823 -0.101 0.000 0.666 585 V HN 0.574 nan 8.190 nan 0.000 0.456 586 R N 0.225 120.759 120.500 0.057 0.000 2.083 586 R HA -0.139 4.197 4.340 -0.007 0.000 0.237 586 R C 2.405 178.778 176.300 0.121 0.000 1.137 586 R CA 2.451 58.592 56.100 0.068 0.000 0.951 586 R CB -0.792 29.535 30.300 0.045 0.000 0.851 586 R HN 0.630 nan 8.270 nan 0.000 0.434 587 T N 0.061 114.731 114.554 0.193 0.000 2.746 587 T HA -0.194 4.152 4.350 -0.007 0.000 0.267 587 T C 1.320 176.238 174.700 0.365 0.000 1.039 587 T CA 1.501 63.781 62.100 0.300 0.000 1.142 587 T CB -0.519 68.529 68.868 0.300 0.000 0.866 587 T HN 0.381 nan 8.240 nan 0.000 0.444 588 Y N 2.010 122.404 120.300 0.158 0.000 2.081 588 Y HA -0.241 4.305 4.550 -0.006 0.000 0.280 588 Y C 2.504 178.401 175.900 -0.006 0.000 1.163 588 Y CA 1.580 59.615 58.100 -0.108 0.000 1.135 588 Y CB -0.608 37.596 38.460 -0.426 0.000 0.970 588 Y HN 0.218 nan 8.280 nan 0.000 0.498 589 Q N -0.098 119.611 119.800 -0.152 0.000 2.124 589 Q HA -0.207 4.129 4.340 -0.007 0.000 0.202 589 Q C 2.157 178.056 176.000 -0.169 0.000 0.977 589 Q CA 1.916 57.574 55.803 -0.242 0.000 0.850 589 Q CB -0.141 28.555 28.738 -0.069 0.000 0.901 589 Q HN 0.641 nan 8.270 nan 0.000 0.429 590 E N -0.756 119.413 120.200 -0.051 0.000 2.150 590 E HA -0.176 4.170 4.350 -0.007 0.000 0.193 590 E C 1.352 177.848 176.600 -0.173 0.000 0.985 590 E CA 0.933 57.281 56.400 -0.086 0.000 0.814 590 E CB 0.093 29.764 29.700 -0.048 0.000 0.752 590 E HN 0.464 nan 8.360 nan 0.000 0.466 591 H N -0.375 118.641 119.070 -0.091 0.000 2.595 591 H HA 0.103 4.655 4.556 -0.007 0.000 0.265 591 H C 1.725 176.980 175.328 -0.122 0.000 0.953 591 H CA 0.513 56.529 56.048 -0.052 0.000 1.197 591 H CB 0.344 30.137 29.762 0.053 0.000 1.438 591 H HN -0.056 nan 8.280 nan 0.000 0.531 592 K N 1.182 121.457 120.400 -0.208 0.000 2.059 592 K HA -0.237 4.079 4.320 -0.007 0.000 0.212 592 K C 2.183 178.701 176.600 -0.136 0.000 1.050 592 K CA 1.553 57.643 56.287 -0.328 0.000 0.927 592 K CB -0.220 31.874 32.500 -0.677 0.000 0.714 592 K HN 0.277 nan 8.250 nan 0.000 0.447 593 A N 0.724 123.474 122.820 -0.116 0.000 1.940 593 A HA -0.141 4.175 4.320 -0.007 0.000 0.219 593 A C 1.929 179.499 177.584 -0.022 0.000 1.176 593 A CA 2.168 54.165 52.037 -0.066 0.000 0.631 593 A CB -0.493 18.467 19.000 -0.066 0.000 0.814 593 A HN 0.579 nan 8.150 nan 0.000 0.446 594 S N -1.697 114.001 115.700 -0.003 0.000 2.582 594 S HA 0.510 4.976 4.470 -0.007 0.000 0.234 594 S C 0.394 175.045 174.600 0.084 0.000 0.961 594 S CA -0.439 57.786 58.200 0.041 0.000 0.953 594 S CB -0.314 62.910 63.200 0.039 0.000 0.800 594 S HN 0.422 nan 8.310 nan 0.000 0.471 595 M N 2.155 121.800 119.600 0.074 0.000 2.359 595 M HA 0.284 4.760 4.480 -0.007 0.000 0.322 595 M C 0.585 176.946 176.300 0.101 0.000 1.166 595 M CA -0.600 54.768 55.300 0.114 0.000 1.067 595 M CB 0.596 33.264 32.600 0.113 0.000 1.523 595 M HN 0.304 nan 8.290 nan 0.000 0.467 596 H N 4.104 123.202 119.070 0.047 0.000 3.094 596 H HA 0.003 4.555 4.556 -0.007 0.000 0.320 596 H C -1.753 173.565 175.328 -0.017 0.000 1.000 596 H CA -0.306 55.745 56.048 0.006 0.000 1.413 596 H CB 0.847 30.621 29.762 0.020 0.000 1.405 596 H HN 0.364 nan 8.280 nan 0.000 0.586 597 P HA -0.126 nan 4.420 nan 0.000 0.222 597 P C 1.485 178.772 177.300 -0.022 0.000 1.147 597 P CA 0.564 63.585 63.100 -0.132 0.000 0.790 597 P CB 0.437 32.014 31.700 -0.205 0.000 0.780 598 V N 0.120 120.082 119.914 0.080 0.000 2.446 598 V HA -0.126 3.990 4.120 -0.007 0.000 0.244 598 V C 2.536 178.664 176.094 0.056 0.000 1.039 598 V CA 2.260 64.604 62.300 0.073 0.000 1.045 598 V CB -1.765 30.087 31.823 0.049 0.000 0.681 598 V HN 0.145 nan 8.190 nan 0.000 0.459 599 T N 0.753 115.363 114.554 0.094 0.000 2.788 599 T HA -0.147 4.199 4.350 -0.007 0.000 0.268 599 T C 2.069 176.806 174.700 0.060 0.000 1.044 599 T CA 1.583 63.697 62.100 0.023 0.000 1.139 599 T CB -0.385 68.499 68.868 0.026 0.000 0.867 599 T HN 0.537 nan 8.240 nan 0.000 0.454 600 A N 1.955 124.838 122.820 0.105 0.000 1.902 600 A HA -0.021 4.295 4.320 -0.007 0.000 0.217 600 A C 2.304 179.980 177.584 0.154 0.000 1.181 600 A CA 1.502 53.641 52.037 0.170 0.000 0.623 600 A CB -0.646 18.412 19.000 0.097 0.000 0.818 600 A HN 0.385 nan 8.150 nan 0.000 0.443 601 M N -0.202 119.444 119.600 0.077 0.000 2.099 601 M HA -0.057 4.419 4.480 -0.007 0.000 0.262 601 M C 1.959 178.262 176.300 0.006 0.000 1.067 601 M CA 1.724 57.056 55.300 0.053 0.000 1.124 601 M CB -0.799 31.826 32.600 0.043 0.000 1.353 601 M HN 0.414 nan 8.290 nan 0.000 0.410 602 L N -0.637 120.578 121.223 -0.013 0.000 2.072 602 L HA -0.162 4.174 4.340 -0.007 0.000 0.205 602 L C 2.450 179.255 176.870 -0.109 0.000 1.079 602 L CA 0.631 55.446 54.840 -0.042 0.000 0.752 602 L CB -0.792 41.248 42.059 -0.032 0.000 0.906 602 L HN 0.080 nan 8.230 nan 0.000 0.436 603 V N 0.368 120.183 119.914 -0.165 0.000 2.295 603 V HA -0.235 3.881 4.120 -0.007 0.000 0.246 603 V C 2.684 178.388 176.094 -0.650 0.000 1.049 603 V CA 2.063 64.136 62.300 -0.379 0.000 1.024 603 V CB -1.402 30.144 31.823 -0.461 0.000 0.648 603 V HN 0.576 nan 8.190 nan 0.000 0.447 604 G N -0.141 108.259 108.800 -0.667 0.000 2.529 604 G HA2 -0.333 3.623 3.960 -0.007 0.000 0.219 604 G HA3 -0.333 3.623 3.960 -0.007 0.000 0.219 604 G C 1.664 176.427 174.900 -0.229 0.000 1.177 604 G CA 1.355 46.177 45.100 -0.463 0.000 0.773 604 G HN 0.490 nan 8.290 nan 0.000 0.573 605 K N 0.125 120.449 120.400 -0.128 0.000 2.026 605 K HA -0.065 4.251 4.320 -0.007 0.000 0.208 605 K C 2.245 178.799 176.600 -0.076 0.000 1.048 605 K CA 1.277 57.526 56.287 -0.065 0.000 0.929 605 K CB -0.173 32.316 32.500 -0.018 0.000 0.713 605 K HN 0.156 nan 8.250 nan 0.000 0.439 606 D N 0.800 121.139 120.400 -0.102 0.000 2.182 606 D HA -0.148 4.488 4.640 -0.007 0.000 0.201 606 D C 1.557 177.804 176.300 -0.088 0.000 0.986 606 D CA 1.033 54.987 54.000 -0.075 0.000 0.847 606 D CB -0.003 40.754 40.800 -0.073 0.000 0.942 606 D HN 0.026 nan 8.370 nan 0.000 0.467 607 L N 0.586 121.702 121.223 -0.178 0.000 2.554 607 L HA 0.039 4.375 4.340 -0.007 0.000 0.226 607 L C 0.439 177.268 176.870 -0.069 0.000 1.137 607 L CA 0.416 55.164 54.840 -0.154 0.000 0.863 607 L CB -0.317 41.544 42.059 -0.329 0.000 0.985 607 L HN -0.059 nan 8.230 nan 0.000 0.451 608 K N -0.275 120.090 120.400 -0.057 0.000 3.148 608 K HA -0.150 4.166 4.320 -0.007 0.000 0.267 608 K C -0.255 176.345 176.600 0.000 0.000 0.996 608 K CA 0.813 57.093 56.287 -0.012 0.000 0.737 608 K CB -2.697 29.814 32.500 0.019 0.000 1.308 608 K HN 0.271 nan 8.250 nan 0.000 0.470 609 V N -2.626 117.276 119.914 -0.020 0.000 2.815 609 V HA 0.754 4.870 4.120 -0.007 0.000 0.314 609 V C 0.352 176.490 176.094 0.072 0.000 1.064 609 V CA -0.835 61.490 62.300 0.041 0.000 0.952 609 V CB 2.114 33.993 31.823 0.092 0.000 1.020 609 V HN 0.414 nan 8.190 nan 0.000 0.439 610 D N 0.000 120.446 120.400 0.077 0.000 6.856 610 D HA 0.000 4.636 4.640 -0.007 0.000 0.175 610 D CA 0.000 54.036 54.000 0.060 0.000 0.868 610 D CB 0.000 40.842 40.800 0.070 0.000 0.688 610 D HN 0.000 nan 8.370 nan 0.000 0.683