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 1ec7_1_A DATA FIRST_RESID 5 DATA SEQUENCE FTTPVVTEMQ VIPVAGHDSM LMNLSGAHAP FFTRNIVIIK DNSGHTGVGE DATA SEQUENCE IPGGEKIRKT LEDAIPLVVG KTLGEYKNVL TLVRNTFAXX XXXXXXXXXX DATA SEQUENCE XLRTTIHVVT GIEAAMLDLL GQHLGVNVAS LLGDGQQRSE VEMLGYLFFV DATA SEQUENCE GNRKATPLPY QSQPDDSCDW YRLRHEEAMT PDAVVRLAEA AYEKYGFNDF DATA SEQUENCE KLKGGVLAGE EEAESIVALA QRFPQARITL DPNGAWSLNE AIKIGKYLKG DATA SEQUENCE SLAYAEDPCG AEQGFSGREV MAEFRRATGL PTATNMIATD WRQMGHTLSL DATA SEQUENCE QSVDIPLADP HFWTMQGSVR VAQMCHEFGL TWGSHSNNHF DISLAMFTHV DATA SEQUENCE AAAAPGKITA IDTHWIWQEG NQRLTKEPFE IKGGLVQVPE KPGLGVEIDM DATA SEQUENCE DQVMKAHELY QKHGLGARDD AMGMQYLIPG WTFDNKRPCM VR 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 5 F HA 0.000 nan 4.527 nan 0.000 0.279 5 F C 0.000 175.850 175.800 0.084 0.000 0.967 5 F CA 0.000 58.041 58.000 0.068 0.000 1.383 5 F CB 0.000 39.028 39.000 0.047 0.000 1.145 6 T N 0.689 115.346 114.554 0.171 0.000 2.875 6 T HA 0.461 4.828 4.350 0.029 0.000 0.284 6 T C 0.326 175.071 174.700 0.076 0.000 0.995 6 T CA -0.148 62.016 62.100 0.107 0.000 1.060 6 T CB 1.582 70.472 68.868 0.037 0.000 0.967 6 T HN 0.027 nan 8.240 nan 0.000 0.476 7 T N 5.449 119.996 114.554 -0.013 0.000 2.799 7 T HA 0.438 4.805 4.350 0.029 0.000 0.286 7 T C -2.222 172.351 174.700 -0.211 0.000 0.973 7 T CA -1.190 60.787 62.100 -0.204 0.000 1.035 7 T CB 1.000 69.819 68.868 -0.082 0.000 0.932 7 T HN 0.326 nan 8.240 nan 0.000 0.469 8 P HA 0.365 nan 4.420 nan 0.000 0.272 8 P C -1.056 176.180 177.300 -0.106 0.000 1.230 8 P CA -0.499 62.490 63.100 -0.185 0.000 0.788 8 P CB 0.528 32.118 31.700 -0.183 0.000 0.949 9 V N 2.127 122.000 119.914 -0.068 0.000 2.540 9 V HA 0.171 4.309 4.120 0.029 0.000 0.302 9 V C 0.124 176.201 176.094 -0.029 0.000 1.035 9 V CA -0.923 61.354 62.300 -0.038 0.000 0.873 9 V CB 2.121 33.927 31.823 -0.030 0.000 0.992 9 V HN 0.237 nan 8.190 nan 0.000 0.428 10 V N 4.711 124.616 119.914 -0.014 0.000 2.540 10 V HA 0.066 4.203 4.120 0.029 0.000 0.297 10 V C 1.565 177.652 176.094 -0.011 0.000 1.024 10 V CA 1.220 63.515 62.300 -0.008 0.000 1.105 10 V CB 1.017 32.843 31.823 0.005 0.000 0.938 10 V HN 1.167 nan 8.190 nan 0.000 0.482 11 T N 1.658 116.203 114.554 -0.016 0.000 3.033 11 T HA 0.264 4.632 4.350 0.029 0.000 0.248 11 T C 0.428 175.119 174.700 -0.014 0.000 1.040 11 T CA 0.068 62.158 62.100 -0.017 0.000 1.133 11 T CB 0.388 69.242 68.868 -0.024 0.000 0.895 11 T HN 0.650 nan 8.240 nan 0.000 0.465 12 E N -0.249 119.943 120.200 -0.014 0.000 2.449 12 E HA 0.689 5.056 4.350 0.029 0.000 0.278 12 E C -1.501 175.090 176.600 -0.015 0.000 0.992 12 E CA -0.898 55.492 56.400 -0.015 0.000 0.807 12 E CB 2.691 32.379 29.700 -0.020 0.000 1.350 12 E HN 0.282 nan 8.360 nan 0.000 0.462 13 M N 1.881 121.470 119.600 -0.019 0.000 2.414 13 M HA 0.260 4.757 4.480 0.029 0.000 0.287 13 M C -2.351 173.928 176.300 -0.035 0.000 1.181 13 M CA -0.214 55.072 55.300 -0.023 0.000 0.933 13 M CB 2.217 34.809 32.600 -0.013 0.000 1.732 13 M HN 0.634 nan 8.290 nan 0.000 0.486 14 Q N 2.727 122.498 119.800 -0.048 0.000 2.482 14 Q HA 0.761 5.118 4.340 0.029 0.000 0.286 14 Q C -2.224 173.728 176.000 -0.080 0.000 1.007 14 Q CA -1.006 54.758 55.803 -0.065 0.000 0.801 14 Q CB 2.868 31.561 28.738 -0.076 0.000 1.455 14 Q HN 0.629 nan 8.270 nan 0.000 0.398 15 V N 3.001 122.857 119.914 -0.096 0.000 2.540 15 V HA 0.679 4.817 4.120 0.029 0.000 0.302 15 V C -1.402 174.598 176.094 -0.157 0.000 1.035 15 V CA -0.718 61.514 62.300 -0.112 0.000 0.873 15 V CB 1.574 33.338 31.823 -0.098 0.000 0.992 15 V HN 0.814 nan 8.190 nan 0.000 0.428 16 I N 8.575 129.033 120.570 -0.186 0.000 2.468 16 I HA 0.437 4.625 4.170 0.029 0.000 0.285 16 I C -2.592 173.381 176.117 -0.241 0.000 1.039 16 I CA -1.917 59.225 61.300 -0.263 0.000 1.074 16 I CB 2.514 40.339 38.000 -0.291 0.000 1.228 16 I HN 0.461 nan 8.210 nan 0.000 0.436 17 P HA 0.249 nan 4.420 nan 0.000 0.279 17 P C -0.705 176.291 177.300 -0.507 0.000 1.239 17 P CA -0.143 62.620 63.100 -0.562 0.000 0.789 17 P CB 1.544 32.589 31.700 -1.092 0.000 0.933 18 V N -1.033 118.618 119.914 -0.439 0.000 3.130 18 V HA 0.993 5.131 4.120 0.029 0.000 0.310 18 V C -1.075 174.994 176.094 -0.041 0.000 1.158 18 V CA -1.404 60.776 62.300 -0.199 0.000 1.029 18 V CB 1.635 33.325 31.823 -0.221 0.000 1.057 18 V HN 0.732 nan 8.190 nan 0.000 0.436 19 A N 0.272 123.092 122.820 -0.000 0.000 2.515 19 A HA 1.074 5.412 4.320 0.029 0.000 0.296 19 A C -0.118 177.404 177.584 -0.104 0.000 1.094 19 A CA -0.156 51.834 52.037 -0.080 0.000 0.718 19 A CB 1.683 20.632 19.000 -0.085 0.000 1.307 19 A HN 2.236 nan 8.150 nan 0.000 0.408 20 G N -0.480 108.035 108.800 -0.474 0.000 2.866 20 G HA2 0.631 4.608 3.960 0.029 0.000 0.289 20 G HA3 0.631 4.608 3.960 0.029 0.000 0.289 20 G C -1.213 173.599 174.900 -0.147 0.000 1.396 20 G CA -0.615 44.340 45.100 -0.241 0.000 0.848 20 G HN 0.755 nan 8.290 nan 0.000 0.515 21 H N -0.129 119.094 119.070 0.255 0.000 2.472 21 H HA 0.544 5.117 4.556 0.029 0.000 0.335 21 H C -1.065 174.422 175.328 0.266 0.000 1.136 21 H CA -0.092 56.069 56.048 0.189 0.000 1.264 21 H CB 2.392 32.208 29.762 0.090 0.000 1.486 21 H HN 0.441 nan 8.280 nan 0.000 0.517 22 D N -0.088 120.463 120.400 0.253 0.000 2.552 22 D HA 0.275 4.933 4.640 0.029 0.000 0.239 22 D C -0.625 175.785 176.300 0.183 0.000 1.139 22 D CA -0.452 53.660 54.000 0.188 0.000 0.914 22 D CB 2.010 42.904 40.800 0.156 0.000 1.461 22 D HN 0.410 nan 8.370 nan 0.000 0.462 23 S N 0.399 116.131 115.700 0.053 0.000 2.707 23 S HA 0.295 4.782 4.470 0.029 0.000 0.276 23 S C 0.699 175.202 174.600 -0.162 0.000 1.179 23 S CA -0.737 57.456 58.200 -0.011 0.000 0.992 23 S CB 0.832 63.981 63.200 -0.085 0.000 1.030 23 S HN 0.551 nan 8.310 nan 0.000 0.554 24 M N 2.231 121.608 119.600 -0.373 0.000 3.759 24 M HA 0.184 4.681 4.480 0.029 0.000 0.190 24 M C -1.261 174.796 176.300 -0.404 0.000 1.478 24 M CA -0.091 54.933 55.300 -0.459 0.000 1.691 24 M CB -1.064 31.071 32.600 -0.774 0.000 1.113 24 M HN 0.445 nan 8.290 nan 0.000 0.542 25 L N 2.661 123.519 121.223 -0.608 0.000 2.462 25 L HA 0.154 4.511 4.340 0.029 0.000 0.272 25 L C 0.236 176.820 176.870 -0.477 0.000 1.166 25 L CA -0.123 54.192 54.840 -0.875 0.000 0.880 25 L CB 0.178 41.047 42.059 -1.983 0.000 1.142 25 L HN 0.398 nan 8.230 nan 0.000 0.473 26 M N 4.006 123.523 119.600 -0.137 0.000 2.288 26 M HA 0.416 4.913 4.480 0.029 0.000 0.334 26 M C -0.085 176.302 176.300 0.144 0.000 1.150 26 M CA -0.103 55.206 55.300 0.016 0.000 1.118 26 M CB 1.092 33.738 32.600 0.077 0.000 1.501 26 M HN 0.825 nan 8.290 nan 0.000 0.462 27 N N -0.207 118.577 118.700 0.140 0.000 3.227 27 N HA 0.228 4.985 4.740 0.029 0.000 0.241 27 N C -0.099 175.540 175.510 0.215 0.000 1.480 27 N CA -0.910 52.256 53.050 0.193 0.000 0.886 27 N CB 1.315 39.946 38.487 0.241 0.000 1.406 27 N HN 0.318 nan 8.380 nan 0.000 0.514 28 L N 1.512 122.889 121.223 0.257 0.000 2.043 28 L HA -0.162 4.195 4.340 0.029 0.000 0.212 28 L C 2.323 179.565 176.870 0.620 0.000 1.075 28 L CA 2.558 57.640 54.840 0.402 0.000 0.752 28 L CB -0.696 41.600 42.059 0.394 0.000 0.891 28 L HN 0.820 nan 8.230 nan 0.000 0.432 29 S N -1.558 114.359 115.700 0.362 0.000 2.603 29 S HA 0.365 4.853 4.470 0.029 0.000 0.229 29 S C 1.100 175.863 174.600 0.272 0.000 0.972 29 S CA 0.328 58.645 58.200 0.196 0.000 0.935 29 S CB -0.570 62.570 63.200 -0.100 0.000 0.769 29 S HN 0.850 nan 8.310 nan 0.000 0.536 30 G N 0.781 109.648 108.800 0.113 0.000 2.317 30 G HA2 0.342 4.319 3.960 0.029 0.000 0.196 30 G HA3 0.342 4.319 3.960 0.029 0.000 0.196 30 G C -0.696 174.110 174.900 -0.156 0.000 1.255 30 G CA -0.373 44.526 45.100 -0.334 0.000 1.243 30 G HN 1.257 nan 8.290 nan 0.000 0.535 31 A N -0.151 122.578 122.820 -0.152 0.000 2.331 31 A HA 0.783 5.120 4.320 0.029 0.000 0.320 31 A C -0.118 177.533 177.584 0.113 0.000 1.138 31 A CA -0.309 51.709 52.037 -0.032 0.000 0.790 31 A CB 0.416 19.374 19.000 -0.070 0.000 1.206 31 A HN 0.804 nan 8.150 nan 0.000 0.470 32 H N 1.225 120.247 119.070 -0.079 0.000 2.848 32 H HA 0.283 4.856 4.556 0.028 0.000 0.341 32 H C 0.998 176.373 175.328 0.078 0.000 1.060 32 H CA 0.274 56.290 56.048 -0.053 0.000 1.444 32 H CB 1.046 30.711 29.762 -0.161 0.000 1.446 32 H HN 0.857 nan 8.280 nan 0.000 0.583 33 A N 5.114 128.020 122.820 0.143 0.000 2.366 33 A HA 0.094 4.431 4.320 0.029 0.000 0.249 33 A C -1.316 176.215 177.584 -0.088 0.000 1.084 33 A CA -1.304 50.761 52.037 0.046 0.000 0.794 33 A CB 0.050 19.048 19.000 -0.004 0.000 1.034 33 A HN 0.566 nan 8.150 nan 0.000 0.491 34 P HA -0.012 nan 4.420 nan 0.000 0.228 34 P C -0.413 176.359 177.300 -0.880 0.000 1.151 34 P CA 1.223 63.708 63.100 -1.026 0.000 0.770 34 P CB -0.077 30.649 31.700 -1.623 0.000 0.786 35 F N -0.240 119.597 119.950 -0.188 0.000 2.565 35 F HA 0.464 5.008 4.527 0.028 0.000 0.313 35 F C 0.144 175.915 175.800 -0.048 0.000 1.091 35 F CA -1.527 56.361 58.000 -0.187 0.000 0.915 35 F CB 1.176 39.971 39.000 -0.342 0.000 1.208 35 F HN -0.273 nan 8.300 nan 0.000 0.453 36 F N -0.226 119.769 119.950 0.074 0.000 2.538 36 F HA 0.915 5.459 4.527 0.029 0.000 0.325 36 F C -0.414 175.443 175.800 0.095 0.000 1.066 36 F CA -1.081 56.929 58.000 0.016 0.000 0.946 36 F CB 1.374 40.331 39.000 -0.072 0.000 1.199 36 F HN 0.490 nan 8.300 nan 0.000 0.473 37 T N 0.877 115.486 114.554 0.091 0.000 2.912 37 T HA 0.871 5.238 4.350 0.029 0.000 0.288 37 T C -0.691 174.100 174.700 0.153 0.000 1.030 37 T CA -0.994 61.160 62.100 0.090 0.000 1.020 37 T CB 2.087 71.095 68.868 0.232 0.000 1.056 37 T HN 0.829 nan 8.240 nan 0.000 0.480 38 R N 1.264 121.832 120.500 0.114 0.000 2.734 38 R HA 0.459 4.817 4.340 0.029 0.000 0.271 38 R C -1.437 174.850 176.300 -0.021 0.000 1.021 38 R CA -0.809 55.352 56.100 0.101 0.000 0.893 38 R CB 1.559 32.014 30.300 0.258 0.000 1.244 38 R HN 0.821 nan 8.270 nan 0.000 0.464 39 N N 0.544 119.217 118.700 -0.044 0.000 2.342 39 N HA 0.453 5.211 4.740 0.029 0.000 0.293 39 N C -0.734 174.734 175.510 -0.071 0.000 1.026 39 N CA -0.622 52.371 53.050 -0.096 0.000 0.857 39 N CB 1.424 39.853 38.487 -0.097 0.000 1.256 39 N HN 0.238 nan 8.380 nan 0.000 0.484 40 I N 2.372 122.881 120.570 -0.102 0.000 2.377 40 I HA 0.392 4.579 4.170 0.029 0.000 0.293 40 I C -0.182 175.881 176.117 -0.090 0.000 0.987 40 I CA -0.889 60.357 61.300 -0.091 0.000 1.185 40 I CB 1.230 39.156 38.000 -0.122 0.000 1.341 40 I HN 0.197 nan 8.210 nan 0.000 0.455 41 V N 7.202 127.077 119.914 -0.065 0.000 2.513 41 V HA 0.572 4.710 4.120 0.029 0.000 0.299 41 V C 0.003 176.065 176.094 -0.053 0.000 1.035 41 V CA -0.564 61.701 62.300 -0.058 0.000 0.889 41 V CB 2.388 34.187 31.823 -0.039 0.000 0.988 41 V HN 0.468 nan 8.190 nan 0.000 0.440 42 I N 5.399 125.938 120.570 -0.053 0.000 2.512 42 I HA 0.550 4.737 4.170 0.029 0.000 0.287 42 I C -0.972 175.125 176.117 -0.033 0.000 1.069 42 I CA -0.267 61.006 61.300 -0.044 0.000 1.056 42 I CB 2.034 40.002 38.000 -0.054 0.000 1.229 42 I HN 0.408 nan 8.210 nan 0.000 0.429 43 I N 5.483 126.040 120.570 -0.021 0.000 2.545 43 I HA 0.476 4.664 4.170 0.029 0.000 0.292 43 I C -0.535 175.579 176.117 -0.005 0.000 1.040 43 I CA -0.710 60.583 61.300 -0.012 0.000 1.068 43 I CB 2.428 40.424 38.000 -0.005 0.000 1.251 43 I HN 0.478 nan 8.210 nan 0.000 0.424 44 K N 3.191 123.588 120.400 -0.005 0.000 2.340 44 K HA 0.534 4.872 4.320 0.029 0.000 0.244 44 K C -1.535 175.061 176.600 -0.005 0.000 0.973 44 K CA -0.791 55.497 56.287 0.001 0.000 0.828 44 K CB 2.168 34.663 32.500 -0.009 0.000 1.226 44 K HN 0.657 nan 8.250 nan 0.000 0.437 45 D N -0.810 119.585 120.400 -0.009 0.000 2.493 45 D HA 0.104 4.761 4.640 0.029 0.000 0.239 45 D C 0.257 176.520 176.300 -0.061 0.000 1.049 45 D CA -0.777 53.204 54.000 -0.031 0.000 1.008 45 D CB 0.515 41.298 40.800 -0.029 0.000 1.398 45 D HN 0.435 nan 8.370 nan 0.000 0.513 46 N N -0.494 118.166 118.700 -0.067 0.000 2.571 46 N HA -0.137 4.620 4.740 0.029 0.000 0.189 46 N C 0.734 176.178 175.510 -0.110 0.000 1.154 46 N CA 0.674 53.679 53.050 -0.075 0.000 0.907 46 N CB -0.318 38.134 38.487 -0.058 0.000 0.977 46 N HN 0.376 nan 8.380 nan 0.000 0.449 47 S N -1.704 113.899 115.700 -0.162 0.000 2.556 47 S HA 0.329 4.817 4.470 0.029 0.000 0.216 47 S C 1.301 175.645 174.600 -0.426 0.000 0.970 47 S CA 0.276 58.326 58.200 -0.251 0.000 0.912 47 S CB -0.438 62.629 63.200 -0.221 0.000 0.790 47 S HN 0.533 nan 8.310 nan 0.000 0.504 48 G N 0.494 109.113 108.800 -0.301 0.000 2.141 48 G HA2 -0.187 3.790 3.960 0.029 0.000 0.231 48 G HA3 -0.187 3.790 3.960 0.029 0.000 0.231 48 G C -0.162 174.601 174.900 -0.228 0.000 0.984 48 G CA 0.115 45.063 45.100 -0.253 0.000 0.660 48 G HN 0.740 nan 8.290 nan 0.000 0.525 49 H N -0.276 118.792 119.070 -0.003 0.000 2.544 49 H HA 0.721 5.294 4.556 0.029 0.000 0.342 49 H C -0.201 175.120 175.328 -0.011 0.000 1.185 49 H CA -0.202 55.845 56.048 -0.002 0.000 1.264 49 H CB 1.730 31.495 29.762 0.006 0.000 1.607 49 H HN 0.114 nan 8.280 nan 0.000 0.550 50 T N 1.173 115.814 114.554 0.145 0.000 2.848 50 T HA 0.472 4.839 4.350 0.029 0.000 0.285 50 T C -0.022 174.695 174.700 0.030 0.000 0.995 50 T CA -0.865 61.270 62.100 0.058 0.000 0.970 50 T CB 1.327 70.215 68.868 0.034 0.000 0.976 50 T HN 0.781 nan 8.240 nan 0.000 0.441 51 G N 1.334 110.139 108.800 0.008 0.000 2.482 51 G HA2 0.743 4.720 3.960 0.029 0.000 0.317 51 G HA3 0.743 4.720 3.960 0.029 0.000 0.317 51 G C -0.659 174.227 174.900 -0.024 0.000 1.241 51 G CA -0.764 44.327 45.100 -0.015 0.000 0.967 51 G HN 0.850 nan 8.290 nan 0.000 0.482 52 V N -0.848 119.046 119.914 -0.034 0.000 3.102 52 V HA 1.069 5.206 4.120 0.029 0.000 0.312 52 V C 0.163 176.234 176.094 -0.038 0.000 1.135 52 V CA -0.437 61.840 62.300 -0.037 0.000 1.022 52 V CB 1.627 33.425 31.823 -0.042 0.000 1.056 52 V HN 1.482 nan 8.190 nan 0.000 0.436 53 G N 0.440 109.220 108.800 -0.033 0.000 2.692 53 G HA2 0.681 4.658 3.960 0.029 0.000 0.291 53 G HA3 0.681 4.658 3.960 0.029 0.000 0.291 53 G C -1.847 173.047 174.900 -0.009 0.000 1.423 53 G CA -0.400 44.688 45.100 -0.021 0.000 0.843 53 G HN 1.178 nan 8.290 nan 0.000 0.486 54 E N -0.164 120.052 120.200 0.025 0.000 2.290 54 E HA 0.631 4.998 4.350 0.029 0.000 0.274 54 E C -0.889 175.758 176.600 0.078 0.000 0.889 54 E CA -0.808 55.621 56.400 0.048 0.000 0.760 54 E CB 2.020 31.769 29.700 0.082 0.000 1.206 54 E HN 0.713 nan 8.360 nan 0.000 0.419 55 I N -0.846 119.735 120.570 0.019 0.000 3.354 55 I HA 0.632 4.820 4.170 0.029 0.000 0.316 55 I C -2.707 173.336 176.117 -0.124 0.000 1.182 55 I CA -3.283 57.993 61.300 -0.040 0.000 0.942 55 I CB 1.739 39.730 38.000 -0.014 0.000 1.299 55 I HN 0.258 nan 8.210 nan 0.000 0.473 56 P HA 0.117 nan 4.420 nan 0.000 0.266 56 P C -0.026 177.192 177.300 -0.136 0.000 1.193 56 P CA 0.260 63.218 63.100 -0.237 0.000 0.770 56 P CB 0.336 31.761 31.700 -0.458 0.000 0.836 57 G N 0.808 109.586 108.800 -0.036 0.000 2.616 57 G HA2 0.549 4.526 3.960 0.029 0.000 0.268 57 G HA3 0.549 4.526 3.960 0.029 0.000 0.268 57 G C -0.082 174.831 174.900 0.022 0.000 1.213 57 G CA -0.134 44.974 45.100 0.014 0.000 0.926 57 G HN 0.816 nan 8.290 nan 0.000 0.523 58 G N -1.098 107.749 108.800 0.079 0.000 2.535 58 G HA2 0.183 4.160 3.960 0.029 0.000 0.662 58 G HA3 0.183 4.160 3.960 0.029 0.000 0.662 58 G C 0.177 175.115 174.900 0.063 0.000 1.417 58 G CA 0.530 45.674 45.100 0.073 0.000 0.866 58 G HN 0.864 nan 8.290 nan 0.000 0.647 59 E N 0.963 121.209 120.200 0.077 0.000 2.110 59 E HA -0.037 4.331 4.350 0.029 0.000 0.193 59 E C 2.701 179.311 176.600 0.017 0.000 0.988 59 E CA 2.927 59.362 56.400 0.058 0.000 0.804 59 E CB -0.105 29.634 29.700 0.064 0.000 0.745 59 E HN 1.073 nan 8.360 nan 0.000 0.458 60 K N 0.925 121.332 120.400 0.013 0.000 2.032 60 K HA -0.107 4.230 4.320 0.029 0.000 0.209 60 K C 2.182 178.763 176.600 -0.032 0.000 1.048 60 K CA 1.773 58.057 56.287 -0.004 0.000 0.927 60 K CB -1.157 31.348 32.500 0.008 0.000 0.712 60 K HN 0.319 nan 8.250 nan 0.000 0.441 61 I N -0.113 120.442 120.570 -0.025 0.000 2.226 61 I HA -0.229 3.958 4.170 0.029 0.000 0.245 61 I C 2.948 179.020 176.117 -0.075 0.000 1.100 61 I CA 1.358 62.629 61.300 -0.049 0.000 1.374 61 I CB -0.154 37.825 38.000 -0.035 0.000 1.057 61 I HN 0.362 nan 8.210 nan 0.000 0.413 62 R N 1.279 121.746 120.500 -0.055 0.000 2.083 62 R HA -0.252 4.105 4.340 0.029 0.000 0.237 62 R C 2.327 178.583 176.300 -0.073 0.000 1.137 62 R CA 1.871 57.931 56.100 -0.066 0.000 0.951 62 R CB -0.129 30.142 30.300 -0.048 0.000 0.851 62 R HN 0.074 nan 8.270 nan 0.000 0.434 63 K N 0.077 120.442 120.400 -0.058 0.000 2.002 63 K HA -0.068 4.269 4.320 0.029 0.000 0.209 63 K C 1.895 178.422 176.600 -0.123 0.000 1.048 63 K CA 2.402 58.653 56.287 -0.061 0.000 0.930 63 K CB -0.724 31.758 32.500 -0.030 0.000 0.714 63 K HN 0.148 nan 8.250 nan 0.000 0.438 64 T N 1.663 116.105 114.554 -0.187 0.000 2.665 64 T HA -0.172 4.196 4.350 0.029 0.000 0.268 64 T C 1.825 176.263 174.700 -0.437 0.000 1.035 64 T CA 1.760 63.614 62.100 -0.411 0.000 1.151 64 T CB -0.352 68.256 68.868 -0.434 0.000 0.862 64 T HN 0.132 nan 8.240 nan 0.000 0.438 65 L N 0.547 121.617 121.223 -0.255 0.000 2.042 65 L HA -0.151 4.207 4.340 0.029 0.000 0.210 65 L C 2.837 179.628 176.870 -0.131 0.000 1.076 65 L CA 1.566 56.297 54.840 -0.181 0.000 0.749 65 L CB -0.438 41.551 42.059 -0.117 0.000 0.893 65 L HN 0.364 nan 8.230 nan 0.000 0.432 66 E N -0.076 120.059 120.200 -0.108 0.000 2.072 66 E HA -0.241 4.126 4.350 0.029 0.000 0.191 66 E C 1.634 178.217 176.600 -0.028 0.000 0.985 66 E CA 1.393 57.758 56.400 -0.059 0.000 0.801 66 E CB 0.115 29.789 29.700 -0.043 0.000 0.750 66 E HN 0.446 nan 8.360 nan 0.000 0.452 67 D N 0.346 120.721 120.400 -0.041 0.000 2.117 67 D HA -0.156 4.502 4.640 0.029 0.000 0.197 67 D C 1.786 178.190 176.300 0.174 0.000 0.987 67 D CA 1.342 55.386 54.000 0.074 0.000 0.829 67 D CB -0.326 40.552 40.800 0.130 0.000 0.961 67 D HN 0.293 nan 8.370 nan 0.000 0.460 68 A N 0.620 123.472 122.820 0.053 0.000 2.019 68 A HA -0.119 4.218 4.320 0.029 0.000 0.219 68 A C 2.300 179.951 177.584 0.112 0.000 1.164 68 A CA 0.501 52.644 52.037 0.176 0.000 0.644 68 A CB -0.683 18.327 19.000 0.018 0.000 0.805 68 A HN 0.196 nan 8.150 nan 0.000 0.449 69 I N 0.464 121.063 120.570 0.049 0.000 2.121 69 I HA -0.298 3.890 4.170 0.029 0.000 0.243 69 I C -0.404 175.739 176.117 0.043 0.000 1.047 69 I CA 2.233 63.553 61.300 0.032 0.000 1.308 69 I CB -1.187 36.819 38.000 0.010 0.000 1.015 69 I HN 0.265 nan 8.210 nan 0.000 0.410 70 P HA -0.164 nan 4.420 nan 0.000 0.218 70 P C 1.816 179.142 177.300 0.044 0.000 1.148 70 P CA 1.600 64.725 63.100 0.042 0.000 0.822 70 P CB -0.177 31.548 31.700 0.041 0.000 0.784 71 L N -1.705 119.559 121.223 0.067 0.000 2.362 71 L HA -0.066 4.291 4.340 0.029 0.000 0.219 71 L C 2.172 179.072 176.870 0.051 0.000 1.134 71 L CA 0.793 55.669 54.840 0.060 0.000 0.807 71 L CB -0.515 41.601 42.059 0.094 0.000 0.927 71 L HN -0.109 nan 8.230 nan 0.000 0.447 72 V N -1.772 118.172 119.914 0.050 0.000 2.690 72 V HA 0.049 4.186 4.120 0.029 0.000 0.240 72 V C 1.168 177.279 176.094 0.029 0.000 1.078 72 V CA -0.002 62.324 62.300 0.043 0.000 1.102 72 V CB 0.534 32.382 31.823 0.042 0.000 0.800 72 V HN -0.041 nan 8.190 nan 0.000 0.479 73 V N 1.759 121.686 119.914 0.022 0.000 2.763 73 V HA 0.411 4.548 4.120 0.029 0.000 0.306 73 V C 1.562 177.661 176.094 0.010 0.000 1.059 73 V CA 1.469 63.776 62.300 0.012 0.000 1.138 73 V CB -0.088 31.738 31.823 0.006 0.000 0.940 73 V HN 0.766 nan 8.190 nan 0.000 0.489 74 G N 3.052 111.854 108.800 0.004 0.000 2.199 74 G HA2 -0.198 3.779 3.960 0.029 0.000 0.254 74 G HA3 -0.198 3.779 3.960 0.029 0.000 0.254 74 G C 0.243 175.146 174.900 0.005 0.000 0.982 74 G CA -0.002 45.099 45.100 0.002 0.000 0.632 74 G HN 0.561 nan 8.290 nan 0.000 0.529 75 K N 1.600 122.007 120.400 0.012 0.000 2.118 75 K HA 0.536 4.873 4.320 0.029 0.000 0.264 75 K C 0.911 177.521 176.600 0.016 0.000 1.000 75 K CA 0.305 56.603 56.287 0.018 0.000 0.929 75 K CB 1.223 33.741 32.500 0.030 0.000 1.021 75 K HN 0.466 nan 8.250 nan 0.000 0.463 76 T N -1.606 112.959 114.554 0.017 0.000 2.874 76 T HA 0.255 4.622 4.350 0.029 0.000 0.281 76 T C 1.787 176.508 174.700 0.035 0.000 0.994 76 T CA -0.757 61.348 62.100 0.007 0.000 1.015 76 T CB 0.473 69.343 68.868 0.003 0.000 1.028 76 T HN 0.444 nan 8.240 nan 0.000 0.523 77 L N 0.961 122.193 121.223 0.015 0.000 2.083 77 L HA 0.089 4.447 4.340 0.029 0.000 0.209 77 L C 2.982 179.958 176.870 0.175 0.000 1.083 77 L CA 1.452 56.327 54.840 0.057 0.000 0.752 77 L CB -1.205 40.847 42.059 -0.011 0.000 0.899 77 L HN 0.966 nan 8.230 nan 0.000 0.433 78 G N -0.749 108.135 108.800 0.139 0.000 2.498 78 G HA2 -0.188 3.790 3.960 0.029 0.000 0.219 78 G HA3 -0.188 3.790 3.960 0.029 0.000 0.219 78 G C 1.466 176.471 174.900 0.175 0.000 1.119 78 G CA 0.210 45.427 45.100 0.196 0.000 0.766 78 G HN 0.232 nan 8.290 nan 0.000 0.552 79 E N 0.100 120.377 120.200 0.128 0.000 2.481 79 E HA -0.021 4.346 4.350 0.029 0.000 0.195 79 E C 1.840 178.458 176.600 0.030 0.000 1.047 79 E CA -0.042 56.389 56.400 0.052 0.000 0.867 79 E CB -0.194 29.532 29.700 0.043 0.000 0.858 79 E HN 0.786 nan 8.360 nan 0.000 0.513 80 Y N 1.332 121.640 120.300 0.013 0.000 2.132 80 Y HA -0.300 4.267 4.550 0.029 0.000 0.280 80 Y C 1.764 177.676 175.900 0.020 0.000 1.193 80 Y CA 1.829 59.939 58.100 0.016 0.000 1.157 80 Y CB -0.406 38.063 38.460 0.016 0.000 0.966 80 Y HN -0.115 nan 8.280 nan 0.000 0.511 81 K N 0.209 120.062 120.400 -0.912 0.000 2.103 81 K HA -0.111 4.226 4.320 0.029 0.000 0.204 81 K C 1.743 178.200 176.600 -0.239 0.000 1.052 81 K CA 1.219 57.140 56.287 -0.610 0.000 0.945 81 K CB -0.247 31.908 32.500 -0.575 0.000 0.722 81 K HN 0.356 nan 8.250 nan 0.000 0.443 82 N N 0.946 119.538 118.700 -0.180 0.000 2.120 82 N HA -0.124 4.634 4.740 0.029 0.000 0.188 82 N C 1.917 177.401 175.510 -0.043 0.000 1.024 82 N CA 0.920 53.918 53.050 -0.086 0.000 0.852 82 N CB -0.478 37.971 38.487 -0.062 0.000 1.003 82 N HN -0.069 nan 8.380 nan 0.000 0.424 83 V N 1.887 121.787 119.914 -0.023 0.000 2.287 83 V HA -0.191 3.947 4.120 0.029 0.000 0.248 83 V C 2.366 178.478 176.094 0.031 0.000 1.053 83 V CA 1.265 63.577 62.300 0.020 0.000 1.027 83 V CB -0.593 31.262 31.823 0.053 0.000 0.646 83 V HN 0.248 nan 8.190 nan 0.000 0.447 84 L N -0.532 120.704 121.223 0.022 0.000 2.079 84 L HA -0.191 4.167 4.340 0.029 0.000 0.210 84 L C 2.570 179.461 176.870 0.035 0.000 1.081 84 L CA 1.902 56.768 54.840 0.043 0.000 0.752 84 L CB -1.024 41.062 42.059 0.046 0.000 0.896 84 L HN 0.345 nan 8.230 nan 0.000 0.433 85 T N 0.129 114.685 114.554 0.003 0.000 2.812 85 T HA -0.135 4.233 4.350 0.029 0.000 0.264 85 T C 1.825 176.531 174.700 0.009 0.000 1.042 85 T CA 1.168 63.270 62.100 0.003 0.000 1.140 85 T CB -0.151 68.704 68.868 -0.021 0.000 0.870 85 T HN 0.163 nan 8.240 nan 0.000 0.445 86 L N 1.412 122.638 121.223 0.005 0.000 2.046 86 L HA -0.039 4.319 4.340 0.029 0.000 0.208 86 L C 2.377 179.256 176.870 0.016 0.000 1.077 86 L CA 1.556 56.394 54.840 -0.003 0.000 0.747 86 L CB -0.834 41.223 42.059 -0.004 0.000 0.896 86 L HN 0.048 nan 8.230 nan 0.000 0.432 87 V N 0.357 120.316 119.914 0.076 0.000 2.255 87 V HA -0.346 3.791 4.120 0.029 0.000 0.247 87 V C 2.849 179.072 176.094 0.215 0.000 1.051 87 V CA 2.362 64.777 62.300 0.192 0.000 1.018 87 V CB -0.768 31.172 31.823 0.195 0.000 0.641 87 V HN 0.604 nan 8.190 nan 0.000 0.445 88 R N 0.089 120.665 120.500 0.125 0.000 2.081 88 R HA -0.188 4.169 4.340 0.029 0.000 0.235 88 R C 2.189 178.531 176.300 0.070 0.000 1.131 88 R CA 2.070 58.234 56.100 0.106 0.000 0.960 88 R CB -0.296 30.042 30.300 0.064 0.000 0.856 88 R HN 0.536 nan 8.270 nan 0.000 0.436 89 N N -0.144 118.569 118.700 0.022 0.000 2.084 89 N HA -0.114 4.643 4.740 0.029 0.000 0.190 89 N C 1.658 177.121 175.510 -0.078 0.000 1.030 89 N CA 2.028 55.067 53.050 -0.019 0.000 0.849 89 N CB -0.752 37.716 38.487 -0.031 0.000 1.012 89 N HN 0.219 nan 8.380 nan 0.000 0.423 90 T N 0.239 114.697 114.554 -0.160 0.000 2.699 90 T HA -0.111 4.256 4.350 0.029 0.000 0.268 90 T C 0.630 174.994 174.700 -0.560 0.000 1.036 90 T CA 1.166 63.009 62.100 -0.430 0.000 1.147 90 T CB -0.267 68.208 68.868 -0.655 0.000 0.862 90 T HN 0.199 nan 8.240 nan 0.000 0.446 91 F N 0.911 120.860 119.950 -0.003 0.000 2.963 91 F HA 0.633 5.177 4.527 0.028 0.000 0.321 91 F C 0.785 176.582 175.800 -0.006 0.000 1.234 91 F CA -1.165 56.833 58.000 -0.003 0.000 1.296 91 F CB -0.363 38.636 39.000 -0.002 0.000 0.981 91 F HN 0.078 nan 8.300 nan 0.000 0.507 107 R N -0.999 119.623 120.500 0.202 0.000 2.602 107 R HA 0.867 5.224 4.340 0.029 0.000 0.237 107 R C 1.008 177.333 176.300 0.041 0.000 1.219 107 R CA 0.790 56.888 56.100 -0.002 0.000 1.121 107 R CB 0.163 30.334 30.300 -0.216 0.000 1.408 107 R HN 0.477 nan 8.270 nan 0.000 0.559 108 T N -1.801 112.731 114.554 -0.036 0.000 3.313 108 T HA 0.050 4.417 4.350 0.029 0.000 0.266 108 T C 1.970 176.639 174.700 -0.053 0.000 0.987 108 T CA 1.120 63.231 62.100 0.019 0.000 1.086 108 T CB 0.022 68.900 68.868 0.017 0.000 1.159 108 T HN 0.628 nan 8.240 nan 0.000 0.450 109 T N 3.027 117.544 114.554 -0.061 0.000 2.833 109 T HA 0.040 4.407 4.350 0.029 0.000 0.269 109 T C 1.862 176.522 174.700 -0.067 0.000 1.054 109 T CA 0.715 62.793 62.100 -0.037 0.000 1.135 109 T CB -0.198 68.692 68.868 0.037 0.000 0.869 109 T HN 0.131 nan 8.240 nan 0.000 0.466 110 I N 0.903 121.378 120.570 -0.158 0.000 2.202 110 I HA -0.128 4.059 4.170 0.029 0.000 0.242 110 I C 2.417 178.432 176.117 -0.169 0.000 1.091 110 I CA 1.500 62.690 61.300 -0.184 0.000 1.368 110 I CB -1.005 36.835 38.000 -0.267 0.000 1.058 110 I HN 0.325 nan 8.210 nan 0.000 0.410 111 H N 0.348 119.327 119.070 -0.151 0.000 2.319 111 H HA -0.109 4.465 4.556 0.029 0.000 0.299 111 H C 2.527 177.800 175.328 -0.091 0.000 1.092 111 H CA 1.406 57.358 56.048 -0.161 0.000 1.302 111 H CB -0.757 28.878 29.762 -0.211 0.000 1.373 111 H HN 0.116 nan 8.280 nan 0.000 0.497 112 V N 0.559 120.491 119.914 0.029 0.000 2.287 112 V HA -0.225 3.912 4.120 0.029 0.000 0.248 112 V C 2.850 178.941 176.094 -0.005 0.000 1.053 112 V CA 1.535 63.820 62.300 -0.026 0.000 1.027 112 V CB -0.749 31.011 31.823 -0.106 0.000 0.646 112 V HN 0.177 nan 8.190 nan 0.000 0.447 113 V N -0.189 119.730 119.914 0.007 0.000 2.287 113 V HA -0.310 3.828 4.120 0.029 0.000 0.248 113 V C 2.575 178.696 176.094 0.045 0.000 1.053 113 V CA 2.733 65.054 62.300 0.035 0.000 1.027 113 V CB -1.031 30.817 31.823 0.042 0.000 0.646 113 V HN 0.642 nan 8.190 nan 0.000 0.447 114 T N 0.215 114.795 114.554 0.044 0.000 2.684 114 T HA -0.161 4.207 4.350 0.029 0.000 0.267 114 T C 1.898 176.620 174.700 0.036 0.000 1.036 114 T CA 1.616 63.746 62.100 0.049 0.000 1.148 114 T CB -0.759 68.145 68.868 0.060 0.000 0.863 114 T HN 0.640 nan 8.240 nan 0.000 0.436 115 G N 1.278 110.099 108.800 0.035 0.000 2.440 115 G HA2 -0.174 3.803 3.960 0.029 0.000 0.218 115 G HA3 -0.174 3.803 3.960 0.029 0.000 0.218 115 G C 1.511 176.417 174.900 0.009 0.000 1.154 115 G CA 0.705 45.816 45.100 0.018 0.000 0.767 115 G HN 0.522 nan 8.290 nan 0.000 0.552 116 I N 0.215 120.795 120.570 0.018 0.000 2.353 116 I HA -0.064 4.123 4.170 0.029 0.000 0.248 116 I C 2.578 178.720 176.117 0.043 0.000 1.119 116 I CA 1.056 62.372 61.300 0.026 0.000 1.417 116 I CB -0.198 37.824 38.000 0.037 0.000 1.078 116 I HN 0.277 nan 8.210 nan 0.000 0.421 117 E N 1.558 121.791 120.200 0.056 0.000 2.038 117 E HA -0.283 4.084 4.350 0.029 0.000 0.195 117 E C 2.328 178.945 176.600 0.028 0.000 1.000 117 E CA 1.568 58.014 56.400 0.077 0.000 0.803 117 E CB -0.057 29.695 29.700 0.086 0.000 0.750 117 E HN 0.465 nan 8.360 nan 0.000 0.448 118 A N 1.359 124.181 122.820 0.004 0.000 1.873 118 A HA -0.228 4.110 4.320 0.029 0.000 0.218 118 A C 2.451 180.011 177.584 -0.041 0.000 1.193 118 A CA 2.508 54.528 52.037 -0.029 0.000 0.629 118 A CB -1.110 17.869 19.000 -0.035 0.000 0.826 118 A HN 0.453 nan 8.150 nan 0.000 0.447 119 A N -1.313 121.491 122.820 -0.026 0.000 1.902 119 A HA -0.132 4.205 4.320 0.029 0.000 0.217 119 A C 2.197 179.759 177.584 -0.037 0.000 1.181 119 A CA 2.067 54.086 52.037 -0.030 0.000 0.623 119 A CB -0.475 18.512 19.000 -0.021 0.000 0.818 119 A HN 0.461 nan 8.150 nan 0.000 0.443 120 M N -0.646 118.939 119.600 -0.026 0.000 2.175 120 M HA 0.001 4.499 4.480 0.029 0.000 0.264 120 M C 2.147 178.354 176.300 -0.156 0.000 1.063 120 M CA 1.134 56.405 55.300 -0.048 0.000 1.119 120 M CB -1.253 31.365 32.600 0.029 0.000 1.377 120 M HN 0.395 nan 8.290 nan 0.000 0.415 121 L N -0.197 120.929 121.223 -0.162 0.000 2.083 121 L HA -0.232 4.126 4.340 0.029 0.000 0.209 121 L C 2.261 179.023 176.870 -0.180 0.000 1.083 121 L CA 1.079 55.781 54.840 -0.230 0.000 0.752 121 L CB -0.649 41.316 42.059 -0.158 0.000 0.899 121 L HN 0.259 nan 8.230 nan 0.000 0.433 122 D N 0.386 120.708 120.400 -0.131 0.000 2.104 122 D HA -0.186 4.471 4.640 0.029 0.000 0.194 122 D C 2.307 178.550 176.300 -0.094 0.000 0.994 122 D CA 1.392 55.323 54.000 -0.114 0.000 0.830 122 D CB -0.020 40.732 40.800 -0.081 0.000 0.959 122 D HN 0.193 nan 8.370 nan 0.000 0.452 123 L N -0.179 121.002 121.223 -0.069 0.000 2.046 123 L HA -0.154 4.204 4.340 0.029 0.000 0.208 123 L C 2.576 179.436 176.870 -0.017 0.000 1.077 123 L CA 0.565 55.391 54.840 -0.024 0.000 0.747 123 L CB -0.398 41.660 42.059 -0.001 0.000 0.896 123 L HN 0.151 nan 8.230 nan 0.000 0.432 124 L N 0.120 121.292 121.223 -0.085 0.000 2.046 124 L HA -0.073 4.285 4.340 0.029 0.000 0.208 124 L C 2.349 179.193 176.870 -0.043 0.000 1.077 124 L CA 2.039 56.836 54.840 -0.071 0.000 0.747 124 L CB -0.947 40.962 42.059 -0.250 0.000 0.896 124 L HN 0.137 nan 8.230 nan 0.000 0.432 125 G N -1.542 107.197 108.800 -0.102 0.000 2.422 125 G HA2 -0.262 3.715 3.960 0.029 0.000 0.218 125 G HA3 -0.262 3.715 3.960 0.029 0.000 0.218 125 G C 1.450 176.299 174.900 -0.086 0.000 1.146 125 G CA 0.744 45.785 45.100 -0.098 0.000 0.769 125 G HN 0.537 nan 8.290 nan 0.000 0.547 126 Q N -0.800 118.942 119.800 -0.098 0.000 2.079 126 Q HA -0.125 4.232 4.340 0.029 0.000 0.200 126 Q C 2.283 178.229 176.000 -0.090 0.000 0.974 126 Q CA 1.425 57.125 55.803 -0.173 0.000 0.840 126 Q CB -0.209 28.312 28.738 -0.362 0.000 0.898 126 Q HN 0.702 nan 8.270 nan 0.000 0.430 127 H N 0.673 119.719 119.070 -0.040 0.000 2.326 127 H HA -0.020 4.553 4.556 0.029 0.000 0.301 127 H C 1.606 176.950 175.328 0.027 0.000 1.081 127 H CA 1.366 57.444 56.048 0.049 0.000 1.334 127 H CB -0.113 29.686 29.762 0.061 0.000 1.385 127 H HN 0.111 nan 8.280 nan 0.000 0.504 128 L N -0.568 120.540 121.223 -0.191 0.000 2.552 128 L HA 0.097 4.454 4.340 0.029 0.000 0.227 128 L C 1.476 178.268 176.870 -0.130 0.000 1.146 128 L CA 0.639 55.366 54.840 -0.189 0.000 0.858 128 L CB -0.278 41.739 42.059 -0.069 0.000 0.969 128 L HN 0.686 nan 8.230 nan 0.000 0.451 129 G N 1.039 109.772 108.800 -0.112 0.000 2.176 129 G HA2 -0.238 3.739 3.960 0.029 0.000 0.252 129 G HA3 -0.238 3.739 3.960 0.029 0.000 0.252 129 G C 0.097 174.964 174.900 -0.056 0.000 1.024 129 G CA 0.366 45.419 45.100 -0.078 0.000 0.755 129 G HN 0.334 nan 8.290 nan 0.000 0.507 130 V N -2.926 116.954 119.914 -0.057 0.000 3.040 130 V HA 0.877 5.014 4.120 0.029 0.000 0.312 130 V C 0.201 176.267 176.094 -0.047 0.000 1.115 130 V CA -1.046 61.230 62.300 -0.039 0.000 0.998 130 V CB 1.805 33.610 31.823 -0.031 0.000 1.042 130 V HN 0.689 nan 8.190 nan 0.000 0.433 131 N N 1.686 120.377 118.700 -0.015 0.000 2.326 131 N HA 0.160 4.917 4.740 0.029 0.000 0.239 131 N C 0.842 176.287 175.510 -0.108 0.000 1.301 131 N CA 0.162 53.203 53.050 -0.016 0.000 0.909 131 N CB 0.845 39.434 38.487 0.170 0.000 1.156 131 N HN 0.459 nan 8.380 nan 0.000 0.462 132 V N -0.057 119.638 119.914 -0.366 0.000 2.427 132 V HA -0.190 3.948 4.120 0.029 0.000 0.248 132 V C 2.426 178.485 176.094 -0.059 0.000 1.051 132 V CA 2.178 64.290 62.300 -0.313 0.000 1.048 132 V CB -1.469 30.059 31.823 -0.493 0.000 0.666 132 V HN 0.866 nan 8.190 nan 0.000 0.456 133 A N -0.260 122.678 122.820 0.197 0.000 1.948 133 A HA -0.242 4.095 4.320 0.029 0.000 0.220 133 A C 2.399 180.022 177.584 0.065 0.000 1.177 133 A CA 2.347 54.494 52.037 0.183 0.000 0.636 133 A CB -0.651 18.477 19.000 0.214 0.000 0.815 133 A HN 0.523 nan 8.150 nan 0.000 0.449 134 S N -0.682 115.045 115.700 0.046 0.000 2.515 134 S HA 0.113 4.600 4.470 0.029 0.000 0.231 134 S C 1.332 175.932 174.600 0.001 0.000 0.987 134 S CA 0.702 58.910 58.200 0.014 0.000 0.936 134 S CB -0.205 62.999 63.200 0.007 0.000 0.766 134 S HN 0.520 nan 8.310 nan 0.000 0.528 135 L N 0.423 121.642 121.223 -0.007 0.000 2.585 135 L HA 0.326 4.683 4.340 0.029 0.000 0.226 135 L C 0.007 176.889 176.870 0.020 0.000 1.113 135 L CA 0.221 55.057 54.840 -0.007 0.000 0.876 135 L CB 0.063 42.091 42.059 -0.052 0.000 1.072 135 L HN 0.178 nan 8.230 nan 0.000 0.468 136 L N -1.253 119.981 121.223 0.018 0.000 2.334 136 L HA 0.599 4.956 4.340 0.029 0.000 0.270 136 L C 1.322 178.195 176.870 0.005 0.000 1.018 136 L CA -0.257 54.597 54.840 0.025 0.000 0.811 136 L CB 1.248 43.321 42.059 0.023 0.000 1.271 136 L HN 0.145 nan 8.230 nan 0.000 0.443 137 G N 1.173 109.975 108.800 0.003 0.000 2.672 137 G HA2 -0.326 3.651 3.960 0.029 0.000 0.324 137 G HA3 -0.326 3.651 3.960 0.029 0.000 0.324 137 G C 0.289 175.180 174.900 -0.016 0.000 1.286 137 G CA 0.573 45.661 45.100 -0.021 0.000 1.004 137 G HN 0.748 nan 8.290 nan 0.000 0.548 138 D N 3.007 123.388 120.400 -0.031 0.000 2.395 138 D HA 0.458 5.116 4.640 0.029 0.000 0.226 138 D C 1.277 177.564 176.300 -0.022 0.000 1.146 138 D CA 1.653 55.640 54.000 -0.022 0.000 0.830 138 D CB -0.121 40.664 40.800 -0.025 0.000 0.958 138 D HN 1.507 nan 8.370 nan 0.000 0.501 139 G N 1.113 109.901 108.800 -0.020 0.000 2.631 139 G HA2 -0.222 3.755 3.960 0.029 0.000 0.504 139 G HA3 -0.222 3.755 3.960 0.029 0.000 0.504 139 G C -0.444 174.442 174.900 -0.023 0.000 1.306 139 G CA -0.924 44.167 45.100 -0.014 0.000 0.897 139 G HN 0.238 nan 8.290 nan 0.000 0.520 140 Q N -0.082 119.711 119.800 -0.012 0.000 2.289 140 Q HA 0.310 4.668 4.340 0.029 0.000 0.273 140 Q C 1.142 177.119 176.000 -0.038 0.000 1.029 140 Q CA 0.252 56.045 55.803 -0.016 0.000 0.896 140 Q CB 0.403 29.140 28.738 -0.003 0.000 1.182 140 Q HN 0.512 nan 8.270 nan 0.000 0.385 141 Q N 2.971 122.737 119.800 -0.057 0.000 2.378 141 Q HA 0.133 4.491 4.340 0.029 0.000 0.229 141 Q C -0.101 175.860 176.000 -0.065 0.000 0.882 141 Q CA 0.634 56.392 55.803 -0.076 0.000 0.936 141 Q CB 0.884 29.550 28.738 -0.120 0.000 1.092 141 Q HN 0.657 nan 8.270 nan 0.000 0.535 142 R N -1.085 119.383 120.500 -0.054 0.000 2.734 142 R HA 0.476 4.833 4.340 0.029 0.000 0.271 142 R C 0.246 176.520 176.300 -0.044 0.000 1.021 142 R CA -0.096 55.977 56.100 -0.045 0.000 0.893 142 R CB 0.398 30.673 30.300 -0.042 0.000 1.244 142 R HN -0.102 nan 8.270 nan 0.000 0.464 143 S N -1.421 114.254 115.700 -0.043 0.000 2.524 143 S HA 0.079 4.567 4.470 0.029 0.000 0.215 143 S C -0.065 174.498 174.600 -0.062 0.000 0.986 143 S CA -0.069 58.100 58.200 -0.052 0.000 0.911 143 S CB -0.236 62.937 63.200 -0.045 0.000 0.805 143 S HN 0.681 nan 8.310 nan 0.000 0.501 144 E N -0.167 120.004 120.200 -0.048 0.000 2.392 144 E HA 0.649 5.017 4.350 0.029 0.000 0.279 144 E C -1.826 174.764 176.600 -0.017 0.000 0.964 144 E CA -1.192 55.183 56.400 -0.042 0.000 0.777 144 E CB 1.932 31.611 29.700 -0.035 0.000 1.249 144 E HN -0.025 nan 8.360 nan 0.000 0.449 145 V N 1.287 121.201 119.914 -0.000 0.000 2.487 145 V HA 0.290 4.427 4.120 0.029 0.000 0.298 145 V C -0.315 175.802 176.094 0.039 0.000 1.028 145 V CA -0.755 61.565 62.300 0.033 0.000 0.860 145 V CB 1.486 33.345 31.823 0.061 0.000 0.991 145 V HN 0.778 nan 8.190 nan 0.000 0.427 146 E N 4.759 124.980 120.200 0.035 0.000 2.289 146 E HA 0.540 4.907 4.350 0.029 0.000 0.278 146 E C -0.863 175.750 176.600 0.021 0.000 1.032 146 E CA -0.310 56.106 56.400 0.028 0.000 0.854 146 E CB 0.892 30.599 29.700 0.013 0.000 1.046 146 E HN 0.598 nan 8.360 nan 0.000 0.409 147 M N 3.762 123.390 119.600 0.047 0.000 2.716 147 M HA 0.354 4.851 4.480 0.029 0.000 0.307 147 M C -0.874 175.397 176.300 -0.050 0.000 1.223 147 M CA -1.309 53.998 55.300 0.012 0.000 0.871 147 M CB 1.525 34.183 32.600 0.097 0.000 1.739 147 M HN 0.448 nan 8.290 nan 0.000 0.475 148 L N -0.529 120.527 121.223 -0.278 0.000 2.331 148 L HA 0.985 5.342 4.340 0.029 0.000 0.268 148 L C 0.026 176.183 176.870 -1.189 0.000 1.015 148 L CA -0.436 54.031 54.840 -0.622 0.000 0.807 148 L CB 0.645 42.388 42.059 -0.527 0.000 1.293 148 L HN 0.669 nan 8.230 nan 0.000 0.451 149 G N 0.041 107.870 108.800 -1.618 0.000 2.404 149 G HA2 0.315 4.292 3.960 0.029 0.000 0.316 149 G HA3 0.315 4.292 3.960 0.029 0.000 0.316 149 G C -1.192 173.416 174.900 -0.486 0.000 1.074 149 G CA -0.222 43.972 45.100 -1.511 0.000 0.989 149 G HN 0.529 nan 8.290 nan 0.000 0.430 150 Y N 3.876 123.966 120.300 -0.350 0.000 2.624 150 Y HA 0.256 4.823 4.550 0.029 0.000 0.354 150 Y C 0.673 176.705 175.900 0.221 0.000 1.051 150 Y CA -0.793 57.253 58.100 -0.089 0.000 1.377 150 Y CB 0.053 38.491 38.460 -0.037 0.000 1.168 150 Y HN 0.285 nan 8.280 nan 0.000 0.525 151 L N 5.479 126.908 121.223 0.344 0.000 2.379 151 L HA 0.491 4.849 4.340 0.029 0.000 0.269 151 L C -0.703 176.274 176.870 0.179 0.000 1.084 151 L CA -0.508 54.548 54.840 0.361 0.000 0.802 151 L CB 1.009 43.092 42.059 0.040 0.000 1.175 151 L HN 0.386 nan 8.230 nan 0.000 0.448 152 F N -0.412 119.617 119.950 0.131 0.000 2.645 152 F HA 0.425 4.970 4.527 0.030 0.000 0.310 152 F C -0.333 175.345 175.800 -0.202 0.000 1.102 152 F CA -0.652 57.275 58.000 -0.122 0.000 0.952 152 F CB 1.673 40.500 39.000 -0.288 0.000 1.326 152 F HN 0.082 nan 8.300 nan 0.000 0.456 153 F N 1.703 121.767 119.950 0.191 0.000 2.471 153 F HA 0.444 4.988 4.527 0.028 0.000 0.353 153 F C 0.140 175.975 175.800 0.058 0.000 1.113 153 F CA -0.508 57.558 58.000 0.110 0.000 1.262 153 F CB 0.623 39.661 39.000 0.062 0.000 1.146 153 F HN -0.086 nan 8.300 nan 0.000 0.578 154 V N 3.256 123.295 119.914 0.209 0.000 2.384 154 V HA 0.549 4.686 4.120 0.029 0.000 0.287 154 V C 0.548 176.638 176.094 -0.007 0.000 1.020 154 V CA -0.970 61.343 62.300 0.022 0.000 0.850 154 V CB 1.026 32.857 31.823 0.013 0.000 0.987 154 V HN 0.925 nan 8.190 nan 0.000 0.436 155 G N 2.469 111.211 108.800 -0.097 0.000 2.634 155 G HA2 0.123 4.100 3.960 0.029 0.000 0.255 155 G HA3 0.123 4.100 3.960 0.029 0.000 0.255 155 G C 0.023 174.837 174.900 -0.144 0.000 1.205 155 G CA -0.524 44.511 45.100 -0.109 0.000 0.884 155 G HN 0.789 nan 8.290 nan 0.000 0.549 156 N N 0.020 118.652 118.700 -0.113 0.000 2.448 156 N HA 0.026 4.783 4.740 0.029 0.000 0.250 156 N C 2.004 177.417 175.510 -0.162 0.000 1.136 156 N CA -0.451 52.534 53.050 -0.108 0.000 0.953 156 N CB 0.281 38.731 38.487 -0.061 0.000 1.251 156 N HN 0.602 nan 8.380 nan 0.000 0.502 157 R N 3.101 123.459 120.500 -0.237 0.000 2.200 157 R HA -0.170 4.187 4.340 0.029 0.000 0.234 157 R C 0.587 176.825 176.300 -0.105 0.000 1.127 157 R CA 1.234 57.163 56.100 -0.286 0.000 0.989 157 R CB -0.204 29.895 30.300 -0.335 0.000 0.869 157 R HN 0.479 nan 8.270 nan 0.000 0.459 158 K N 0.597 120.951 120.400 -0.077 0.000 2.486 158 K HA 0.118 4.455 4.320 0.029 0.000 0.194 158 K C 1.561 178.134 176.600 -0.045 0.000 1.033 158 K CA 0.661 56.919 56.287 -0.048 0.000 1.004 158 K CB 0.340 32.819 32.500 -0.036 0.000 0.798 158 K HN 0.272 nan 8.250 nan 0.000 0.495 159 A N 1.588 124.380 122.820 -0.047 0.000 2.238 159 A HA -0.009 4.328 4.320 0.029 0.000 0.208 159 A C 0.886 178.450 177.584 -0.034 0.000 1.177 159 A CA 0.532 52.556 52.037 -0.022 0.000 0.804 159 A CB -0.258 18.738 19.000 -0.006 0.000 0.823 159 A HN 0.297 nan 8.150 nan 0.000 0.482 160 T N -4.531 109.962 114.554 -0.102 0.000 2.906 160 T HA 0.586 4.953 4.350 0.029 0.000 0.295 160 T C -2.703 171.832 174.700 -0.275 0.000 1.075 160 T CA -1.473 60.453 62.100 -0.290 0.000 1.005 160 T CB 2.299 71.027 68.868 -0.234 0.000 1.136 160 T HN -0.066 nan 8.240 nan 0.000 0.498 161 P HA 0.310 nan 4.420 nan 0.000 0.261 161 P C 0.136 177.304 177.300 -0.220 0.000 1.268 161 P CA -0.239 62.694 63.100 -0.278 0.000 0.833 161 P CB 0.044 31.575 31.700 -0.282 0.000 1.231 162 L N 2.532 123.602 121.223 -0.254 0.000 2.380 162 L HA 0.216 4.574 4.340 0.029 0.000 0.273 162 L C -1.477 175.289 176.870 -0.174 0.000 1.138 162 L CA -1.913 52.797 54.840 -0.216 0.000 0.832 162 L CB 0.032 41.917 42.059 -0.289 0.000 1.124 162 L HN -0.179 nan 8.230 nan 0.000 0.454 163 P HA 0.047 nan 4.420 nan 0.000 0.225 163 P C -0.889 176.217 177.300 -0.324 0.000 1.768 163 P CA -0.023 62.968 63.100 -0.182 0.000 0.943 163 P CB -0.481 31.174 31.700 -0.074 0.000 1.936 164 Y N 0.238 120.420 120.300 -0.196 0.000 2.346 164 Y HA 0.087 4.654 4.550 0.028 0.000 0.330 164 Y C 1.743 177.541 175.900 -0.171 0.000 1.178 164 Y CA 0.034 58.016 58.100 -0.196 0.000 1.331 164 Y CB 0.721 39.096 38.460 -0.142 0.000 1.253 164 Y HN 0.153 nan 8.280 nan 0.000 0.529 165 Q N 1.304 121.090 119.800 -0.022 0.000 2.407 165 Q HA 0.451 4.808 4.340 0.029 0.000 0.214 165 Q C -0.485 175.271 176.000 -0.405 0.000 1.043 165 Q CA -0.206 55.472 55.803 -0.208 0.000 0.983 165 Q CB 1.409 29.966 28.738 -0.302 0.000 1.211 165 Q HN 0.781 nan 8.270 nan 0.000 0.564 166 S N -0.922 114.424 115.700 -0.591 0.000 2.567 166 S HA 0.328 4.815 4.470 0.029 0.000 0.270 166 S C -1.343 172.965 174.600 -0.487 0.000 1.152 166 S CA -0.932 56.874 58.200 -0.657 0.000 0.835 166 S CB 1.370 64.427 63.200 -0.238 0.000 1.115 166 S HN 0.580 nan 8.310 nan 0.000 0.459 167 Q N 0.882 120.527 119.800 -0.259 0.000 3.180 167 Q HA 0.302 4.660 4.340 0.029 0.000 0.317 167 Q C -2.246 173.758 176.000 0.007 0.000 0.824 167 Q CA -1.719 54.040 55.803 -0.073 0.000 0.926 167 Q CB 1.420 30.172 28.738 0.023 0.000 1.487 167 Q HN 0.568 nan 8.270 nan 0.000 0.389 168 P HA -0.148 nan 4.420 nan 0.000 0.222 168 P C 0.101 177.404 177.300 0.005 0.000 1.147 168 P CA 1.219 64.317 63.100 -0.003 0.000 0.790 168 P CB 0.413 32.103 31.700 -0.018 0.000 0.780 169 D N -1.203 119.200 120.400 0.004 0.000 2.369 169 D HA 0.016 4.674 4.640 0.029 0.000 0.211 169 D C 0.439 176.753 176.300 0.024 0.000 1.077 169 D CA 0.043 54.049 54.000 0.010 0.000 0.842 169 D CB -0.037 40.764 40.800 0.002 0.000 0.947 169 D HN 0.191 nan 8.370 nan 0.000 0.509 170 D N 1.110 121.536 120.400 0.042 0.000 2.443 170 D HA -0.038 4.619 4.640 0.029 0.000 0.239 170 D C 1.423 177.755 176.300 0.053 0.000 1.136 170 D CA 0.196 54.240 54.000 0.073 0.000 0.879 170 D CB 1.318 42.204 40.800 0.144 0.000 1.195 170 D HN -0.014 nan 8.370 nan 0.000 0.443 171 S N 2.118 117.848 115.700 0.050 0.000 2.428 171 S HA -0.125 4.362 4.470 0.029 0.000 0.230 171 S C 1.459 176.057 174.600 -0.003 0.000 1.014 171 S CA -0.189 58.024 58.200 0.021 0.000 0.957 171 S CB -0.241 62.969 63.200 0.017 0.000 0.784 171 S HN 0.552 nan 8.310 nan 0.000 0.499 172 C N 3.626 122.922 119.300 -0.006 0.000 2.442 172 C HA 0.317 4.794 4.460 0.029 0.000 0.362 172 C C 1.329 176.273 174.990 -0.078 0.000 1.242 172 C CA -0.782 58.165 59.018 -0.118 0.000 1.741 172 C CB -1.179 26.341 27.740 -0.367 0.000 2.378 172 C HN 0.407 nan 8.230 nan 0.000 0.549 173 D N 3.066 123.436 120.400 -0.049 0.000 2.158 173 D HA -0.175 4.482 4.640 0.029 0.000 0.197 173 D C 1.658 177.973 176.300 0.025 0.000 0.995 173 D CA 1.538 55.538 54.000 0.001 0.000 0.846 173 D CB -0.283 40.532 40.800 0.025 0.000 0.941 173 D HN 0.939 nan 8.370 nan 0.000 0.456 174 W N 0.866 122.054 121.300 -0.186 0.000 2.355 174 W HA -0.246 4.432 4.660 0.029 0.000 0.309 174 W C 1.800 178.281 176.519 -0.064 0.000 1.206 174 W CA 0.953 58.198 57.345 -0.166 0.000 1.284 174 W CB -0.604 28.712 29.460 -0.240 0.000 1.145 174 W HN 0.094 nan 8.180 nan 0.000 0.502 175 Y N 0.315 120.461 120.300 -0.256 0.000 2.256 175 Y HA -0.282 4.285 4.550 0.028 0.000 0.288 175 Y C 2.902 178.656 175.900 -0.244 0.000 1.155 175 Y CA 1.510 59.419 58.100 -0.317 0.000 1.203 175 Y CB -0.562 37.854 38.460 -0.074 0.000 0.980 175 Y HN -0.008 nan 8.280 nan 0.000 0.530 176 R N 0.822 121.324 120.500 0.003 0.000 2.055 176 R HA -0.086 4.271 4.340 0.029 0.000 0.226 176 R C 1.963 178.228 176.300 -0.058 0.000 1.135 176 R CA 0.993 57.111 56.100 0.032 0.000 0.959 176 R CB -0.388 29.930 30.300 0.030 0.000 0.854 176 R HN 0.305 nan 8.270 nan 0.000 0.431 177 L N 1.578 122.708 121.223 -0.154 0.000 2.376 177 L HA -0.042 4.315 4.340 0.029 0.000 0.219 177 L C 2.421 179.109 176.870 -0.302 0.000 1.133 177 L CA 0.926 55.675 54.840 -0.152 0.000 0.816 177 L CB -0.265 41.761 42.059 -0.056 0.000 0.933 177 L HN 0.287 nan 8.230 nan 0.000 0.449 178 R N -1.082 118.989 120.500 -0.714 0.000 2.328 178 R HA -0.109 4.249 4.340 0.029 0.000 0.207 178 R C 1.146 177.161 176.300 -0.475 0.000 1.056 178 R CA 1.075 56.644 56.100 -0.886 0.000 1.016 178 R CB -0.459 28.803 30.300 -1.730 0.000 0.872 178 R HN 0.473 nan 8.270 nan 0.000 0.471 179 H N -0.106 118.882 119.070 -0.136 0.000 2.652 179 H HA 0.274 4.847 4.556 0.029 0.000 0.274 179 H C -0.270 175.007 175.328 -0.086 0.000 1.021 179 H CA -0.235 55.761 56.048 -0.086 0.000 1.187 179 H CB 0.595 30.305 29.762 -0.086 0.000 1.505 179 H HN 0.172 nan 8.280 nan 0.000 0.530 180 E N 1.632 121.844 120.200 0.021 0.000 2.214 180 E HA 0.115 4.482 4.350 0.029 0.000 0.274 180 E C 0.160 176.761 176.600 0.001 0.000 0.977 180 E CA -0.576 55.826 56.400 0.004 0.000 0.827 180 E CB 1.970 31.675 29.700 0.007 0.000 1.130 180 E HN 0.293 nan 8.360 nan 0.000 0.394 181 E N 0.991 121.185 120.200 -0.010 0.000 2.653 181 E HA 0.081 4.449 4.350 0.029 0.000 0.264 181 E C -1.088 175.542 176.600 0.050 0.000 0.949 181 E CA 0.257 56.660 56.400 0.005 0.000 0.953 181 E CB 0.312 30.011 29.700 -0.002 0.000 0.925 181 E HN 0.480 nan 8.360 nan 0.000 0.475 182 A N 6.330 129.208 122.820 0.095 0.000 2.741 182 A HA 0.274 4.612 4.320 0.029 0.000 0.298 182 A C -0.363 177.394 177.584 0.288 0.000 1.153 182 A CA -0.642 51.490 52.037 0.158 0.000 0.816 182 A CB 0.729 19.821 19.000 0.153 0.000 1.396 182 A HN 0.592 nan 8.150 nan 0.000 0.407 183 M N 1.325 121.070 119.600 0.241 0.000 2.416 183 M HA 0.170 4.668 4.480 0.029 0.000 0.337 183 M C 0.440 176.853 176.300 0.189 0.000 1.074 183 M CA 0.501 55.940 55.300 0.231 0.000 0.968 183 M CB -0.202 32.420 32.600 0.037 0.000 1.472 183 M HN 0.805 nan 8.290 nan 0.000 0.539 184 T N -3.375 111.337 114.554 0.264 0.000 2.887 184 T HA 0.556 4.923 4.350 0.029 0.000 0.292 184 T C -2.522 172.328 174.700 0.251 0.000 1.087 184 T CA -1.419 60.808 62.100 0.210 0.000 1.009 184 T CB 2.586 71.521 68.868 0.111 0.000 1.203 184 T HN -0.273 nan 8.240 nan 0.000 0.518 185 P HA -0.023 nan 4.420 nan 0.000 0.216 185 P C 0.949 178.299 177.300 0.084 0.000 1.153 185 P CA 1.036 64.220 63.100 0.140 0.000 0.848 185 P CB -0.048 31.719 31.700 0.111 0.000 0.787 186 D N -0.496 119.947 120.400 0.072 0.000 2.116 186 D HA -0.165 4.492 4.640 0.029 0.000 0.193 186 D C 2.049 178.380 176.300 0.052 0.000 0.998 186 D CA 1.802 55.830 54.000 0.047 0.000 0.836 186 D CB -0.900 39.924 40.800 0.041 0.000 0.951 186 D HN 0.030 nan 8.370 nan 0.000 0.449 187 A N 0.433 123.299 122.820 0.077 0.000 1.883 187 A HA -0.173 4.164 4.320 0.029 0.000 0.217 187 A C 2.570 180.199 177.584 0.075 0.000 1.186 187 A CA 1.684 53.772 52.037 0.084 0.000 0.624 187 A CB -0.880 18.191 19.000 0.118 0.000 0.822 187 A HN 0.164 nan 8.150 nan 0.000 0.444 188 V N -0.413 119.539 119.914 0.064 0.000 2.343 188 V HA -0.229 3.909 4.120 0.029 0.000 0.247 188 V C 2.556 178.640 176.094 -0.017 0.000 1.051 188 V CA 1.952 64.244 62.300 -0.013 0.000 1.036 188 V CB -0.755 30.997 31.823 -0.119 0.000 0.654 188 V HN 0.372 nan 8.190 nan 0.000 0.451 189 V N -0.209 119.705 119.914 0.000 0.000 2.407 189 V HA -0.259 3.878 4.120 0.029 0.000 0.248 189 V C 2.568 178.675 176.094 0.021 0.000 1.055 189 V CA 2.272 64.570 62.300 -0.004 0.000 1.049 189 V CB -0.767 31.051 31.823 -0.008 0.000 0.662 189 V HN 0.477 nan 8.190 nan 0.000 0.455 190 R N -0.415 120.107 120.500 0.037 0.000 2.091 190 R HA -0.147 4.210 4.340 0.029 0.000 0.238 190 R C 2.307 178.667 176.300 0.100 0.000 1.136 190 R CA 1.564 57.700 56.100 0.060 0.000 0.959 190 R CB -0.260 30.073 30.300 0.055 0.000 0.856 190 R HN 0.436 nan 8.270 nan 0.000 0.437 191 L N -0.096 121.195 121.223 0.112 0.000 2.017 191 L HA -0.150 4.207 4.340 0.029 0.000 0.208 191 L C 2.633 179.582 176.870 0.131 0.000 1.073 191 L CA 1.343 56.312 54.840 0.214 0.000 0.745 191 L CB -0.488 41.709 42.059 0.229 0.000 0.894 191 L HN 0.319 nan 8.230 nan 0.000 0.432 192 A N -0.247 122.541 122.820 -0.053 0.000 1.908 192 A HA -0.260 4.078 4.320 0.029 0.000 0.218 192 A C 2.094 179.653 177.584 -0.042 0.000 1.181 192 A CA 1.884 53.708 52.037 -0.354 0.000 0.627 192 A CB -0.488 18.097 19.000 -0.691 0.000 0.818 192 A HN 0.484 nan 8.150 nan 0.000 0.445 193 E N -0.357 119.939 120.200 0.159 0.000 2.038 193 E HA -0.145 4.222 4.350 0.029 0.000 0.195 193 E C 2.369 179.117 176.600 0.245 0.000 1.000 193 E CA 1.092 57.668 56.400 0.294 0.000 0.803 193 E CB -0.328 29.469 29.700 0.162 0.000 0.750 193 E HN 0.622 nan 8.360 nan 0.000 0.448 194 A N 1.363 124.297 122.820 0.190 0.000 1.933 194 A HA -0.133 4.204 4.320 0.029 0.000 0.218 194 A C 2.364 180.022 177.584 0.123 0.000 1.175 194 A CA 1.759 53.910 52.037 0.190 0.000 0.628 194 A CB -0.624 18.552 19.000 0.295 0.000 0.814 194 A HN 0.302 nan 8.150 nan 0.000 0.444 195 A N -1.543 121.307 122.820 0.050 0.000 1.898 195 A HA -0.072 4.266 4.320 0.029 0.000 0.216 195 A C 2.127 179.777 177.584 0.110 0.000 1.181 195 A CA 1.611 53.548 52.037 -0.167 0.000 0.620 195 A CB -0.807 18.029 19.000 -0.273 0.000 0.819 195 A HN 0.695 nan 8.150 nan 0.000 0.442 196 Y N 0.855 121.251 120.300 0.161 0.000 2.128 196 Y HA -0.235 4.332 4.550 0.029 0.000 0.284 196 Y C 2.332 178.230 175.900 -0.004 0.000 1.154 196 Y CA 2.151 60.351 58.100 0.166 0.000 1.149 196 Y CB -0.398 38.247 38.460 0.309 0.000 0.976 196 Y HN 0.549 nan 8.280 nan 0.000 0.505 197 E N -0.092 120.054 120.200 -0.090 0.000 2.110 197 E HA -0.291 4.076 4.350 0.029 0.000 0.193 197 E C 2.045 178.431 176.600 -0.356 0.000 0.988 197 E CA 1.646 57.899 56.400 -0.244 0.000 0.804 197 E CB -0.125 29.517 29.700 -0.096 0.000 0.745 197 E HN 0.379 nan 8.360 nan 0.000 0.458 198 K N -0.667 119.478 120.400 -0.425 0.000 2.166 198 K HA -0.061 4.277 4.320 0.029 0.000 0.201 198 K C 1.237 177.310 176.600 -0.880 0.000 1.052 198 K CA 1.251 57.116 56.287 -0.703 0.000 0.969 198 K CB -0.069 31.866 32.500 -0.941 0.000 0.761 198 K HN 0.204 nan 8.250 nan 0.000 0.459 199 Y N -1.719 118.270 120.300 -0.517 0.000 2.483 199 Y HA 0.317 4.885 4.550 0.029 0.000 0.258 199 Y C 1.124 176.548 175.900 -0.793 0.000 1.083 199 Y CA -0.021 57.650 58.100 -0.715 0.000 1.283 199 Y CB 1.181 38.980 38.460 -1.102 0.000 1.178 199 Y HN 0.164 nan 8.280 nan 0.000 0.515 200 G N 0.420 108.864 108.800 -0.594 0.000 2.142 200 G HA2 -0.270 3.708 3.960 0.029 0.000 0.225 200 G HA3 -0.270 3.708 3.960 0.029 0.000 0.225 200 G C -0.316 174.455 174.900 -0.216 0.000 1.015 200 G CA -0.590 44.238 45.100 -0.453 0.000 0.716 200 G HN 0.097 nan 8.290 nan 0.000 0.508 201 F N 0.713 120.665 119.950 0.004 0.000 2.607 201 F HA 0.256 4.800 4.527 0.029 0.000 0.374 201 F C 1.483 177.130 175.800 -0.254 0.000 1.104 201 F CA -0.023 57.816 58.000 -0.269 0.000 1.296 201 F CB 0.516 39.025 39.000 -0.818 0.000 1.085 201 F HN 0.057 nan 8.300 nan 0.000 0.584 202 N N 1.499 120.135 118.700 -0.106 0.000 2.184 202 N HA 0.066 4.823 4.740 0.029 0.000 0.206 202 N C -0.956 174.384 175.510 -0.284 0.000 1.151 202 N CA 0.120 53.090 53.050 -0.135 0.000 0.878 202 N CB 0.448 38.920 38.487 -0.026 0.000 1.014 202 N HN 0.599 nan 8.380 nan 0.000 0.512 203 D N -0.448 119.639 120.400 -0.522 0.000 2.879 203 D HA 0.434 5.091 4.640 0.029 0.000 0.236 203 D C -1.153 174.563 176.300 -0.973 0.000 1.171 203 D CA -0.253 53.423 54.000 -0.540 0.000 0.868 203 D CB 1.396 41.993 40.800 -0.338 0.000 1.598 203 D HN -0.164 nan 8.370 nan 0.000 0.497 204 F N 0.912 120.654 119.950 -0.348 0.000 2.561 204 F HA 0.442 4.986 4.527 0.029 0.000 0.313 204 F C -0.048 175.513 175.800 -0.398 0.000 1.126 204 F CA -0.953 56.803 58.000 -0.406 0.000 0.918 204 F CB 2.198 40.981 39.000 -0.362 0.000 1.199 204 F HN 0.012 nan 8.300 nan 0.000 0.444 205 K N 3.130 123.359 120.400 -0.285 0.000 2.292 205 K HA 0.701 5.038 4.320 0.029 0.000 0.257 205 K C -1.821 174.612 176.600 -0.278 0.000 0.940 205 K CA -0.839 55.209 56.287 -0.399 0.000 0.811 205 K CB 1.574 33.630 32.500 -0.741 0.000 1.120 205 K HN 0.619 nan 8.250 nan 0.000 0.428 206 L N 4.207 125.295 121.223 -0.225 0.000 2.287 206 L HA 0.414 4.771 4.340 0.029 0.000 0.287 206 L C -0.848 175.903 176.870 -0.199 0.000 1.022 206 L CA -0.444 54.271 54.840 -0.208 0.000 0.814 206 L CB 1.037 42.990 42.059 -0.178 0.000 1.217 206 L HN 0.497 nan 8.230 nan 0.000 0.420 207 K N 3.707 123.913 120.400 -0.323 0.000 2.383 207 K HA 0.576 4.913 4.320 0.029 0.000 0.286 207 K C 0.159 176.716 176.600 -0.071 0.000 1.051 207 K CA 0.419 56.527 56.287 -0.300 0.000 0.974 207 K CB 0.589 32.586 32.500 -0.839 0.000 0.968 207 K HN 0.792 nan 8.250 nan 0.000 0.475 208 G N 1.657 110.463 108.800 0.009 0.000 2.736 208 G HA2 0.474 4.451 3.960 0.029 0.000 0.229 208 G HA3 0.474 4.451 3.960 0.029 0.000 0.229 208 G C 0.253 175.215 174.900 0.103 0.000 1.380 208 G CA -0.574 44.603 45.100 0.129 0.000 1.040 208 G HN 1.093 nan 8.290 nan 0.000 0.568 209 G N -2.420 106.445 108.800 0.108 0.000 2.176 209 G HA2 -0.147 3.830 3.960 0.029 0.000 0.252 209 G HA3 -0.147 3.830 3.960 0.029 0.000 0.252 209 G C 0.601 175.599 174.900 0.164 0.000 1.024 209 G CA 0.724 45.889 45.100 0.109 0.000 0.755 209 G HN 1.075 nan 8.290 nan 0.000 0.507 210 V N -0.823 119.185 119.914 0.157 0.000 2.840 210 V HA 0.420 4.558 4.120 0.029 0.000 0.234 210 V C 1.709 177.806 176.094 0.005 0.000 1.159 210 V CA 1.403 63.753 62.300 0.083 0.000 1.194 210 V CB -0.083 31.784 31.823 0.072 0.000 0.971 210 V HN 0.341 nan 8.190 nan 0.000 0.494 211 L N -0.390 120.798 121.223 -0.058 0.000 2.421 211 L HA 0.764 5.121 4.340 0.029 0.000 0.267 211 L C 0.403 177.305 176.870 0.052 0.000 1.036 211 L CA -0.737 54.055 54.840 -0.081 0.000 0.829 211 L CB 0.655 42.560 42.059 -0.257 0.000 1.437 211 L HN 0.175 nan 8.230 nan 0.000 0.488 212 A N -0.083 122.750 122.820 0.023 0.000 2.477 212 A HA 0.352 4.689 4.320 0.029 0.000 0.246 212 A C 1.248 178.865 177.584 0.055 0.000 1.078 212 A CA 0.328 52.388 52.037 0.037 0.000 0.770 212 A CB 0.207 19.196 19.000 -0.018 0.000 1.011 212 A HN 0.921 nan 8.150 nan 0.000 0.494 213 G N 1.590 110.400 108.800 0.016 0.000 2.556 213 G HA2 -0.312 3.665 3.960 0.029 0.000 0.220 213 G HA3 -0.312 3.665 3.960 0.029 0.000 0.220 213 G C 0.997 175.794 174.900 -0.171 0.000 1.156 213 G CA 1.629 46.614 45.100 -0.192 0.000 0.766 213 G HN 0.847 nan 8.290 nan 0.000 0.583 214 E N 0.173 120.265 120.200 -0.180 0.000 2.153 214 E HA 0.007 4.375 4.350 0.029 0.000 0.194 214 E C 2.175 178.770 176.600 -0.008 0.000 0.988 214 E CA 1.160 57.492 56.400 -0.113 0.000 0.811 214 E CB -0.154 29.460 29.700 -0.143 0.000 0.746 214 E HN 0.689 nan 8.360 nan 0.000 0.466 215 E N 1.058 121.263 120.200 0.009 0.000 2.016 215 E HA -0.174 4.193 4.350 0.029 0.000 0.190 215 E C 1.778 178.452 176.600 0.123 0.000 0.985 215 E CA 1.088 57.513 56.400 0.041 0.000 0.802 215 E CB 0.078 29.773 29.700 -0.009 0.000 0.762 215 E HN 0.264 nan 8.360 nan 0.000 0.448 216 E N 0.293 120.598 120.200 0.175 0.000 2.171 216 E HA -0.271 4.096 4.350 0.029 0.000 0.197 216 E C 2.045 178.808 176.600 0.272 0.000 0.997 216 E CA 0.884 57.478 56.400 0.324 0.000 0.810 216 E CB -0.245 29.702 29.700 0.413 0.000 0.738 216 E HN 0.340 nan 8.360 nan 0.000 0.467 217 A N 1.761 124.714 122.820 0.223 0.000 1.933 217 A HA -0.214 4.124 4.320 0.029 0.000 0.218 217 A C 1.955 179.656 177.584 0.194 0.000 1.175 217 A CA 1.292 53.460 52.037 0.218 0.000 0.628 217 A CB -0.220 18.944 19.000 0.272 0.000 0.814 217 A HN 0.060 nan 8.150 nan 0.000 0.444 218 E N 0.310 120.624 120.200 0.190 0.000 2.150 218 E HA -0.082 4.285 4.350 0.029 0.000 0.193 218 E C 2.201 178.874 176.600 0.122 0.000 0.985 218 E CA 1.228 57.721 56.400 0.155 0.000 0.814 218 E CB -0.653 29.125 29.700 0.130 0.000 0.752 218 E HN 0.544 nan 8.360 nan 0.000 0.466 219 S N 0.727 116.519 115.700 0.154 0.000 2.383 219 S HA -0.062 4.425 4.470 0.029 0.000 0.227 219 S C 1.893 176.527 174.600 0.058 0.000 1.026 219 S CA 0.485 58.759 58.200 0.122 0.000 0.981 219 S CB -0.018 63.288 63.200 0.177 0.000 0.818 219 S HN 0.163 nan 8.310 nan 0.000 0.472 220 I N 1.371 121.980 120.570 0.066 0.000 2.202 220 I HA -0.096 4.092 4.170 0.029 0.000 0.242 220 I C 2.308 178.424 176.117 -0.002 0.000 1.091 220 I CA 1.025 62.338 61.300 0.021 0.000 1.368 220 I CB -1.581 36.437 38.000 0.029 0.000 1.058 220 I HN 0.146 nan 8.210 nan 0.000 0.410 221 V N 1.622 121.534 119.914 -0.004 0.000 2.255 221 V HA -0.298 3.839 4.120 0.029 0.000 0.247 221 V C 2.894 178.982 176.094 -0.010 0.000 1.051 221 V CA 2.025 64.306 62.300 -0.032 0.000 1.018 221 V CB -1.311 30.495 31.823 -0.028 0.000 0.641 221 V HN 0.468 nan 8.190 nan 0.000 0.445 222 A N -0.447 122.379 122.820 0.011 0.000 1.908 222 A HA -0.202 4.135 4.320 0.029 0.000 0.218 222 A C 2.238 179.819 177.584 -0.004 0.000 1.181 222 A CA 2.075 54.114 52.037 0.003 0.000 0.627 222 A CB -0.589 18.422 19.000 0.019 0.000 0.818 222 A HN 0.517 nan 8.150 nan 0.000 0.445 223 L N -1.152 120.077 121.223 0.010 0.000 2.156 223 L HA -0.118 4.239 4.340 0.029 0.000 0.208 223 L C 3.040 179.964 176.870 0.089 0.000 1.095 223 L CA 0.821 55.689 54.840 0.047 0.000 0.770 223 L CB -0.393 41.669 42.059 0.005 0.000 0.914 223 L HN 0.443 nan 8.230 nan 0.000 0.439 224 A N -0.437 122.404 122.820 0.035 0.000 1.930 224 A HA -0.221 4.117 4.320 0.029 0.000 0.217 224 A C 2.196 179.787 177.584 0.012 0.000 1.175 224 A CA 1.292 53.347 52.037 0.031 0.000 0.627 224 A CB -0.345 18.648 19.000 -0.012 0.000 0.815 224 A HN 0.456 nan 8.150 nan 0.000 0.443 225 Q N -1.037 118.751 119.800 -0.020 0.000 2.050 225 Q HA -0.214 4.144 4.340 0.029 0.000 0.202 225 Q C 2.325 178.266 176.000 -0.100 0.000 0.980 225 Q CA 1.719 57.492 55.803 -0.049 0.000 0.840 225 Q CB -0.223 28.486 28.738 -0.048 0.000 0.898 225 Q HN 0.564 nan 8.270 nan 0.000 0.424 226 R N 0.300 120.712 120.500 -0.146 0.000 2.115 226 R HA -0.062 4.295 4.340 0.029 0.000 0.230 226 R C -0.215 175.740 176.300 -0.576 0.000 1.111 226 R CA 1.174 57.047 56.100 -0.378 0.000 0.976 226 R CB 0.128 30.148 30.300 -0.465 0.000 0.870 226 R HN 0.117 nan 8.270 nan 0.000 0.445 227 F N 0.676 120.571 119.950 -0.093 0.000 2.622 227 F HA 0.370 4.914 4.527 0.029 0.000 0.338 227 F C -1.626 174.140 175.800 -0.058 0.000 1.334 227 F CA -2.259 55.686 58.000 -0.092 0.000 1.179 227 F CB 1.979 40.941 39.000 -0.063 0.000 1.471 227 F HN 0.002 nan 8.300 nan 0.000 0.576 228 P HA -0.185 nan 4.420 nan 0.000 0.219 228 P C 1.310 178.636 177.300 0.043 0.000 1.146 228 P CA 1.555 64.675 63.100 0.033 0.000 0.808 228 P CB 0.236 31.934 31.700 -0.003 0.000 0.779 229 Q N -0.640 119.196 119.800 0.061 0.000 2.408 229 Q HA 0.476 4.834 4.340 0.029 0.000 0.205 229 Q C 1.429 177.453 176.000 0.040 0.000 0.919 229 Q CA 0.694 56.523 55.803 0.044 0.000 0.932 229 Q CB -0.600 28.162 28.738 0.040 0.000 1.058 229 Q HN 0.438 nan 8.270 nan 0.000 0.517 230 A N 0.676 123.536 122.820 0.066 0.000 2.286 230 A HA 0.685 5.022 4.320 0.029 0.000 0.286 230 A C -0.217 177.362 177.584 -0.008 0.000 1.097 230 A CA -0.624 51.419 52.037 0.010 0.000 0.821 230 A CB 0.501 19.493 19.000 -0.014 0.000 1.076 230 A HN 0.528 nan 8.150 nan 0.000 0.490 231 R N 0.600 121.059 120.500 -0.067 0.000 2.221 231 R HA 0.501 4.859 4.340 0.029 0.000 0.327 231 R C -0.930 175.288 176.300 -0.135 0.000 1.033 231 R CA 0.256 56.304 56.100 -0.088 0.000 0.887 231 R CB 0.636 30.885 30.300 -0.085 0.000 1.057 231 R HN 0.617 nan 8.270 nan 0.000 0.455 232 I N 2.182 122.674 120.570 -0.129 0.000 2.493 232 I HA 0.433 4.621 4.170 0.029 0.000 0.298 232 I C 0.219 176.168 176.117 -0.280 0.000 0.998 232 I CA -0.667 60.543 61.300 -0.149 0.000 1.137 232 I CB 2.149 40.114 38.000 -0.058 0.000 1.310 232 I HN 0.647 nan 8.210 nan 0.000 0.445 233 T N 3.203 117.554 114.554 -0.338 0.000 2.883 233 T HA 0.774 5.141 4.350 0.029 0.000 0.296 233 T C -1.050 173.484 174.700 -0.277 0.000 1.117 233 T CA -0.829 60.991 62.100 -0.465 0.000 1.006 233 T CB 2.308 70.667 68.868 -0.849 0.000 1.191 233 T HN 0.362 nan 8.240 nan 0.000 0.508 234 L N 1.123 122.217 121.223 -0.214 0.000 2.431 234 L HA 0.786 5.143 4.340 0.029 0.000 0.266 234 L C -1.915 174.878 176.870 -0.128 0.000 0.978 234 L CA -0.340 54.431 54.840 -0.115 0.000 0.822 234 L CB 2.219 44.282 42.059 0.007 0.000 1.310 234 L HN 0.905 nan 8.230 nan 0.000 0.409 235 D N 5.614 125.937 120.400 -0.128 0.000 2.408 235 D HA 0.495 5.152 4.640 0.029 0.000 0.261 235 D C -2.286 173.906 176.300 -0.180 0.000 1.190 235 D CA -1.871 52.049 54.000 -0.133 0.000 0.910 235 D CB 1.940 42.714 40.800 -0.043 0.000 1.097 235 D HN 0.303 nan 8.370 nan 0.000 0.522 236 P HA 0.101 nan 4.420 nan 0.000 0.245 236 P C -0.249 176.873 177.300 -0.296 0.000 1.212 236 P CA 0.037 62.849 63.100 -0.480 0.000 0.774 236 P CB 0.133 31.050 31.700 -1.305 0.000 0.999 237 N N -0.748 117.840 118.700 -0.186 0.000 2.747 237 N HA -0.185 4.573 4.740 0.029 0.000 0.249 237 N C 0.989 176.450 175.510 -0.083 0.000 1.107 237 N CA 1.386 54.393 53.050 -0.071 0.000 0.707 237 N CB -1.696 36.816 38.487 0.041 0.000 1.054 237 N HN 0.405 nan 8.380 nan 0.000 0.555 238 G N -1.584 107.102 108.800 -0.191 0.000 2.179 238 G HA2 -0.324 3.654 3.960 0.029 0.000 0.260 238 G HA3 -0.324 3.654 3.960 0.029 0.000 0.260 238 G C 1.196 176.027 174.900 -0.114 0.000 0.977 238 G CA 1.273 46.288 45.100 -0.141 0.000 0.641 238 G HN 0.966 nan 8.290 nan 0.000 0.533 239 A N -0.234 122.481 122.820 -0.175 0.000 1.892 239 A HA 0.136 4.473 4.320 0.029 0.000 0.218 239 A C 1.408 179.043 177.584 0.085 0.000 1.188 239 A CA 1.639 53.637 52.037 -0.065 0.000 0.631 239 A CB -0.483 18.477 19.000 -0.066 0.000 0.822 239 A HN 0.775 nan 8.150 nan 0.000 0.447 240 W N 0.759 122.066 121.300 0.012 0.000 2.112 240 W HA 0.439 5.116 4.660 0.027 0.000 0.349 240 W C 0.982 177.509 176.519 0.013 0.000 1.289 240 W CA -0.618 56.735 57.345 0.012 0.000 1.256 240 W CB -0.444 29.027 29.460 0.017 0.000 1.148 240 W HN 0.408 nan 8.180 nan 0.000 0.590 241 S N 1.049 116.913 115.700 0.273 0.000 2.632 241 S HA 0.193 4.681 4.470 0.029 0.000 0.267 241 S C 0.832 175.544 174.600 0.185 0.000 1.276 241 S CA -0.655 57.646 58.200 0.169 0.000 0.998 241 S CB 1.137 64.404 63.200 0.112 0.000 0.953 241 S HN 0.424 nan 8.310 nan 0.000 0.547 242 L N 1.510 122.819 121.223 0.144 0.000 2.012 242 L HA -0.111 4.246 4.340 0.029 0.000 0.210 242 L C 1.987 178.955 176.870 0.163 0.000 1.073 242 L CA 2.010 56.949 54.840 0.164 0.000 0.748 242 L CB -1.425 40.697 42.059 0.105 0.000 0.891 242 L HN 0.749 nan 8.230 nan 0.000 0.431 243 N N -0.002 118.760 118.700 0.104 0.000 2.084 243 N HA -0.199 4.558 4.740 0.029 0.000 0.190 243 N C 1.824 177.378 175.510 0.073 0.000 1.030 243 N CA 1.696 54.790 53.050 0.073 0.000 0.849 243 N CB -0.235 38.275 38.487 0.038 0.000 1.012 243 N HN 0.523 nan 8.380 nan 0.000 0.423 244 E N 0.555 120.797 120.200 0.070 0.000 2.058 244 E HA -0.099 4.269 4.350 0.029 0.000 0.194 244 E C 1.953 178.571 176.600 0.030 0.000 0.997 244 E CA 1.268 57.667 56.400 -0.003 0.000 0.801 244 E CB -0.116 29.570 29.700 -0.023 0.000 0.746 244 E HN 0.368 nan 8.360 nan 0.000 0.450 245 A N 0.860 123.828 122.820 0.247 0.000 1.908 245 A HA -0.200 4.137 4.320 0.029 0.000 0.218 245 A C 2.169 180.044 177.584 0.484 0.000 1.181 245 A CA 1.270 53.583 52.037 0.460 0.000 0.627 245 A CB -0.635 18.651 19.000 0.477 0.000 0.818 245 A HN 0.189 nan 8.150 nan 0.000 0.445 246 I N -0.563 120.222 120.570 0.358 0.000 2.286 246 I HA -0.260 3.928 4.170 0.029 0.000 0.248 246 I C 2.532 178.718 176.117 0.115 0.000 1.115 246 I CA 1.816 63.235 61.300 0.199 0.000 1.392 246 I CB -0.203 37.847 38.000 0.083 0.000 1.065 246 I HN 0.420 nan 8.210 nan 0.000 0.418 247 K N 1.650 122.097 120.400 0.078 0.000 2.026 247 K HA -0.170 4.167 4.320 0.029 0.000 0.208 247 K C 2.120 178.755 176.600 0.059 0.000 1.048 247 K CA 1.591 57.895 56.287 0.028 0.000 0.929 247 K CB -0.078 32.403 32.500 -0.032 0.000 0.713 247 K HN 0.237 nan 8.250 nan 0.000 0.439 248 I N 0.639 121.228 120.570 0.032 0.000 2.252 248 I HA -0.143 4.044 4.170 0.029 0.000 0.245 248 I C 2.491 178.733 176.117 0.209 0.000 1.102 248 I CA 1.237 62.575 61.300 0.063 0.000 1.385 248 I CB -0.548 37.321 38.000 -0.219 0.000 1.064 248 I HN 0.400 nan 8.210 nan 0.000 0.414 249 G N 0.889 109.859 108.800 0.282 0.000 2.418 249 G HA2 -0.222 3.755 3.960 0.029 0.000 0.217 249 G HA3 -0.222 3.755 3.960 0.029 0.000 0.217 249 G C 1.742 176.733 174.900 0.151 0.000 1.158 249 G CA 0.523 45.812 45.100 0.314 0.000 0.771 249 G HN 0.289 nan 8.290 nan 0.000 0.545 250 K N -0.802 119.661 120.400 0.104 0.000 2.057 250 K HA -0.125 4.212 4.320 0.029 0.000 0.207 250 K C 2.192 178.860 176.600 0.113 0.000 1.049 250 K CA 1.235 57.562 56.287 0.066 0.000 0.931 250 K CB -0.335 32.192 32.500 0.045 0.000 0.714 250 K HN 0.377 nan 8.250 nan 0.000 0.440 251 Y N 1.447 121.755 120.300 0.012 0.000 2.181 251 Y HA -0.149 4.418 4.550 0.028 0.000 0.288 251 Y C 1.411 177.324 175.900 0.021 0.000 1.146 251 Y CA 1.395 59.499 58.100 0.006 0.000 1.164 251 Y CB -0.124 38.329 38.460 -0.011 0.000 0.982 251 Y HN -0.062 nan 8.280 nan 0.000 0.515 252 L N 0.156 121.323 121.223 -0.094 0.000 2.611 252 L HA 0.111 4.468 4.340 0.029 0.000 0.229 252 L C 2.415 179.241 176.870 -0.073 0.000 1.137 252 L CA 0.498 55.238 54.840 -0.166 0.000 0.901 252 L CB -0.978 41.057 42.059 -0.039 0.000 1.098 252 L HN 0.130 nan 8.230 nan 0.000 0.456 253 K N 1.182 121.562 120.400 -0.034 0.000 2.071 253 K HA -0.227 4.110 4.320 0.029 0.000 0.217 253 K C 2.051 178.634 176.600 -0.028 0.000 1.054 253 K CA 2.087 58.366 56.287 -0.012 0.000 0.937 253 K CB -1.926 30.567 32.500 -0.010 0.000 0.719 253 K HN 0.509 nan 8.250 nan 0.000 0.454 254 G N -0.494 108.272 108.800 -0.058 0.000 2.534 254 G HA2 0.001 3.978 3.960 0.029 0.000 0.217 254 G HA3 0.001 3.978 3.960 0.029 0.000 0.217 254 G C 1.814 176.680 174.900 -0.057 0.000 1.128 254 G CA 1.381 46.449 45.100 -0.054 0.000 0.784 254 G HN 0.584 nan 8.290 nan 0.000 0.542 255 S N -0.512 115.143 115.700 -0.075 0.000 2.502 255 S HA 0.299 4.786 4.470 0.029 0.000 0.228 255 S C 0.759 175.327 174.600 -0.053 0.000 1.061 255 S CA -0.428 57.732 58.200 -0.066 0.000 0.935 255 S CB 0.255 63.399 63.200 -0.094 0.000 0.809 255 S HN 0.137 nan 8.310 nan 0.000 0.510 256 L N 1.889 123.084 121.223 -0.046 0.000 2.349 256 L HA 0.371 4.729 4.340 0.029 0.000 0.275 256 L C 1.356 178.193 176.870 -0.055 0.000 1.115 256 L CA -0.529 54.275 54.840 -0.060 0.000 0.820 256 L CB 1.041 43.090 42.059 -0.016 0.000 1.135 256 L HN 0.217 nan 8.230 nan 0.000 0.445 257 A N 4.460 127.205 122.820 -0.125 0.000 1.929 257 A HA -0.003 4.334 4.320 0.029 0.000 0.216 257 A C 0.285 177.904 177.584 0.058 0.000 1.176 257 A CA 1.260 53.261 52.037 -0.061 0.000 0.628 257 A CB -0.101 18.837 19.000 -0.104 0.000 0.816 257 A HN 0.773 nan 8.150 nan 0.000 0.444 258 Y N -5.497 114.806 120.300 0.005 0.000 2.774 258 Y HA 0.601 5.169 4.550 0.031 0.000 0.346 258 Y C -0.851 175.064 175.900 0.024 0.000 1.222 258 Y CA -1.282 56.833 58.100 0.026 0.000 1.088 258 Y CB 0.427 38.890 38.460 0.004 0.000 1.354 258 Y HN 0.263 nan 8.280 nan 0.000 0.455 259 A N 1.508 124.524 122.820 0.327 0.000 2.330 259 A HA 0.571 4.908 4.320 0.029 0.000 0.313 259 A C -1.164 176.532 177.584 0.185 0.000 1.124 259 A CA -0.652 51.487 52.037 0.169 0.000 0.774 259 A CB 1.319 20.401 19.000 0.137 0.000 1.198 259 A HN 0.746 nan 8.150 nan 0.000 0.465 260 E N 2.755 123.019 120.200 0.106 0.000 2.146 260 E HA 0.272 4.639 4.350 0.029 0.000 0.282 260 E C -0.848 175.693 176.600 -0.099 0.000 0.989 260 E CA -0.481 55.951 56.400 0.052 0.000 0.799 260 E CB 0.355 30.117 29.700 0.103 0.000 1.088 260 E HN 0.639 nan 8.360 nan 0.000 0.397 261 D N 5.069 125.396 120.400 -0.123 0.000 2.740 261 D HA -0.151 4.506 4.640 0.029 0.000 0.231 261 D C -1.818 174.300 176.300 -0.302 0.000 1.194 261 D CA 0.195 54.088 54.000 -0.178 0.000 0.673 261 D CB -0.410 40.320 40.800 -0.116 0.000 0.995 261 D HN 0.496 nan 8.370 nan 0.000 0.411 262 P HA -0.106 nan 4.420 nan 0.000 0.216 262 P C 0.998 178.079 177.300 -0.365 0.000 1.153 262 P CA 1.224 64.010 63.100 -0.522 0.000 0.848 262 P CB 0.176 31.408 31.700 -0.780 0.000 0.787 263 C N -4.067 115.073 119.300 -0.266 0.000 3.259 263 C HA 0.961 5.439 4.460 0.029 0.000 0.328 263 C C 0.414 175.365 174.990 -0.064 0.000 1.425 263 C CA -0.321 58.648 59.018 -0.081 0.000 1.465 263 C CB 1.490 29.248 27.740 0.030 0.000 1.890 263 C HN 0.367 nan 8.230 nan 0.000 0.450 264 G N -0.749 108.053 108.800 0.003 0.000 2.846 264 G HA2 0.794 4.771 3.960 0.029 0.000 0.299 264 G HA3 0.794 4.771 3.960 0.029 0.000 0.299 264 G C -0.573 174.362 174.900 0.059 0.000 1.242 264 G CA -0.141 44.970 45.100 0.019 0.000 0.800 264 G HN 1.749 nan 8.290 nan 0.000 0.538 265 A N -0.235 122.623 122.820 0.065 0.000 2.531 265 A HA 0.546 4.883 4.320 0.029 0.000 0.236 265 A C 0.379 178.020 177.584 0.095 0.000 1.062 265 A CA 1.286 53.377 52.037 0.090 0.000 0.760 265 A CB -0.308 18.734 19.000 0.070 0.000 0.995 265 A HN 1.338 nan 8.150 nan 0.000 0.501 266 E N 0.733 121.016 120.200 0.138 0.000 2.419 266 E HA 0.344 4.711 4.350 0.029 0.000 0.285 266 E C -0.612 176.121 176.600 0.221 0.000 1.079 266 E CA -0.646 55.835 56.400 0.135 0.000 0.864 266 E CB 0.091 29.859 29.700 0.114 0.000 1.216 266 E HN 0.621 nan 8.360 nan 0.000 0.428 267 Q N 0.614 120.513 119.800 0.165 0.000 2.481 267 Q HA -0.284 4.073 4.340 0.029 0.000 0.272 267 Q C 0.831 176.870 176.000 0.065 0.000 1.157 267 Q CA 1.509 57.421 55.803 0.182 0.000 0.935 267 Q CB -1.879 27.048 28.738 0.315 0.000 1.338 267 Q HN 1.443 nan 8.270 nan 0.000 0.494 268 G N -1.862 106.911 108.800 -0.045 0.000 2.195 268 G HA2 -0.308 3.669 3.960 0.029 0.000 0.246 268 G HA3 -0.308 3.669 3.960 0.029 0.000 0.246 268 G C -0.130 174.513 174.900 -0.429 0.000 0.984 268 G CA 0.088 45.030 45.100 -0.264 0.000 0.633 268 G HN 0.306 nan 8.290 nan 0.000 0.525 269 F N 2.311 122.268 119.950 0.013 0.000 2.421 269 F HA 0.648 5.187 4.527 0.020 0.000 0.337 269 F C 1.151 176.960 175.800 0.014 0.000 1.105 269 F CA -0.295 57.713 58.000 0.014 0.000 1.049 269 F CB 1.674 40.689 39.000 0.025 0.000 1.139 269 F HN 0.236 nan 8.300 nan 0.000 0.479 270 S N 1.305 117.105 115.700 0.167 0.000 2.600 270 S HA 0.291 4.778 4.470 0.029 0.000 0.265 270 S C 1.398 176.069 174.600 0.119 0.000 1.325 270 S CA -0.284 57.977 58.200 0.101 0.000 1.002 270 S CB 1.167 64.397 63.200 0.052 0.000 0.921 270 S HN 0.887 nan 8.310 nan 0.000 0.554 271 G N 1.145 109.994 108.800 0.082 0.000 2.469 271 G HA2 -0.221 3.756 3.960 0.029 0.000 0.220 271 G HA3 -0.221 3.756 3.960 0.029 0.000 0.220 271 G C 1.562 176.509 174.900 0.077 0.000 1.136 271 G CA 0.706 45.848 45.100 0.070 0.000 0.759 271 G HN 0.803 nan 8.290 nan 0.000 0.562 272 R N 0.244 120.797 120.500 0.087 0.000 2.075 272 R HA 0.014 4.372 4.340 0.029 0.000 0.232 272 R C 2.602 178.965 176.300 0.106 0.000 1.126 272 R CA 1.434 57.592 56.100 0.098 0.000 0.963 272 R CB -0.239 30.130 30.300 0.115 0.000 0.858 272 R HN 0.465 nan 8.270 nan 0.000 0.435 273 E N -0.034 120.239 120.200 0.121 0.000 2.072 273 E HA -0.145 4.222 4.350 0.029 0.000 0.191 273 E C 1.997 178.649 176.600 0.087 0.000 0.985 273 E CA 1.389 57.868 56.400 0.131 0.000 0.801 273 E CB 0.044 29.886 29.700 0.237 0.000 0.750 273 E HN 0.091 nan 8.360 nan 0.000 0.452 274 V N 1.261 121.233 119.914 0.098 0.000 2.358 274 V HA -0.250 3.887 4.120 0.029 0.000 0.246 274 V C 2.308 178.468 176.094 0.109 0.000 1.047 274 V CA 1.409 63.752 62.300 0.071 0.000 1.035 274 V CB -0.380 31.495 31.823 0.086 0.000 0.658 274 V HN 0.335 nan 8.190 nan 0.000 0.452 275 M N -0.156 119.506 119.600 0.104 0.000 2.213 275 M HA -0.134 4.363 4.480 0.029 0.000 0.263 275 M C 2.369 178.782 176.300 0.189 0.000 1.062 275 M CA 2.018 57.397 55.300 0.132 0.000 1.105 275 M CB -0.930 31.712 32.600 0.069 0.000 1.385 275 M HN 0.455 nan 8.290 nan 0.000 0.417 276 A N 0.344 123.242 122.820 0.130 0.000 1.898 276 A HA -0.141 4.196 4.320 0.029 0.000 0.216 276 A C 1.965 179.604 177.584 0.091 0.000 1.181 276 A CA 1.369 53.471 52.037 0.108 0.000 0.620 276 A CB -0.565 18.485 19.000 0.082 0.000 0.819 276 A HN 0.540 nan 8.150 nan 0.000 0.442 277 E N -1.173 119.071 120.200 0.074 0.000 2.110 277 E HA -0.196 4.172 4.350 0.029 0.000 0.193 277 E C 1.762 178.406 176.600 0.074 0.000 0.988 277 E CA 1.336 57.758 56.400 0.038 0.000 0.804 277 E CB -0.321 29.371 29.700 -0.015 0.000 0.745 277 E HN 0.739 nan 8.360 nan 0.000 0.458 278 F N 1.988 121.946 119.950 0.015 0.000 2.102 278 F HA -0.176 4.365 4.527 0.024 0.000 0.298 278 F C 2.462 178.286 175.800 0.040 0.000 1.105 278 F CA 1.524 59.546 58.000 0.037 0.000 1.239 278 F CB -0.025 39.011 39.000 0.059 0.000 0.991 278 F HN -0.220 nan 8.300 nan 0.000 0.474 279 R N 0.263 120.835 120.500 0.120 0.000 2.094 279 R HA -0.236 4.121 4.340 0.029 0.000 0.239 279 R C 2.613 178.850 176.300 -0.104 0.000 1.137 279 R CA 2.093 58.205 56.100 0.020 0.000 0.943 279 R CB -0.464 29.909 30.300 0.122 0.000 0.850 279 R HN 0.308 nan 8.270 nan 0.000 0.433 280 R N -0.242 120.226 120.500 -0.053 0.000 2.096 280 R HA -0.112 4.245 4.340 0.029 0.000 0.235 280 R C 1.948 178.189 176.300 -0.099 0.000 1.127 280 R CA 1.613 57.680 56.100 -0.055 0.000 0.968 280 R CB -0.222 30.064 30.300 -0.023 0.000 0.861 280 R HN 0.306 nan 8.270 nan 0.000 0.440 281 A N -0.364 122.368 122.820 -0.147 0.000 2.014 281 A HA -0.089 4.248 4.320 0.029 0.000 0.218 281 A C 2.055 179.520 177.584 -0.198 0.000 1.163 281 A CA 1.649 53.594 52.037 -0.152 0.000 0.652 281 A CB -0.372 18.547 19.000 -0.135 0.000 0.808 281 A HN 0.625 nan 8.150 nan 0.000 0.449 282 T N -5.776 108.582 114.554 -0.327 0.000 3.034 282 T HA 0.403 4.770 4.350 0.029 0.000 0.248 282 T C 1.581 176.173 174.700 -0.180 0.000 1.040 282 T CA 1.184 63.097 62.100 -0.310 0.000 1.107 282 T CB 0.064 68.582 68.868 -0.584 0.000 0.932 282 T HN 1.619 nan 8.240 nan 0.000 0.474 283 G N 1.163 109.871 108.800 -0.154 0.000 2.184 283 G HA2 -0.199 3.778 3.960 0.029 0.000 0.264 283 G HA3 -0.199 3.778 3.960 0.029 0.000 0.264 283 G C -0.144 174.739 174.900 -0.029 0.000 0.975 283 G CA 0.234 45.293 45.100 -0.067 0.000 0.642 283 G HN 0.694 nan 8.290 nan 0.000 0.536 284 L N 2.207 123.403 121.223 -0.044 0.000 2.380 284 L HA 0.589 4.946 4.340 0.029 0.000 0.273 284 L C -1.736 175.223 176.870 0.147 0.000 1.138 284 L CA -2.091 52.791 54.840 0.069 0.000 0.832 284 L CB 0.573 42.708 42.059 0.126 0.000 1.124 284 L HN -0.079 nan 8.230 nan 0.000 0.454 285 P HA 0.247 nan 4.420 nan 0.000 0.275 285 P C -1.093 176.345 177.300 0.229 0.000 1.227 285 P CA -0.382 62.817 63.100 0.164 0.000 0.781 285 P CB 0.698 32.481 31.700 0.138 0.000 0.906 286 T N -0.254 114.399 114.554 0.165 0.000 2.918 286 T HA 0.826 5.193 4.350 0.029 0.000 0.286 286 T C -0.589 174.098 174.700 -0.021 0.000 1.026 286 T CA -0.830 61.356 62.100 0.143 0.000 1.031 286 T CB 1.555 70.529 68.868 0.176 0.000 1.046 286 T HN 0.387 nan 8.240 nan 0.000 0.479 287 A N 1.323 124.114 122.820 -0.048 0.000 2.423 287 A HA 0.915 5.252 4.320 0.029 0.000 0.304 287 A C -0.063 177.473 177.584 -0.080 0.000 1.104 287 A CA -0.873 51.056 52.037 -0.180 0.000 0.757 287 A CB 1.959 20.718 19.000 -0.402 0.000 1.313 287 A HN 1.148 nan 8.150 nan 0.000 0.423 288 T N -0.223 114.277 114.554 -0.090 0.000 2.868 288 T HA 0.507 4.875 4.350 0.029 0.000 0.306 288 T C -0.811 173.857 174.700 -0.054 0.000 1.224 288 T CA -0.049 62.019 62.100 -0.053 0.000 1.012 288 T CB 1.112 69.961 68.868 -0.032 0.000 1.221 288 T HN 1.039 nan 8.240 nan 0.000 0.499 289 N N 2.327 120.996 118.700 -0.053 0.000 2.217 289 N HA 0.158 4.916 4.740 0.029 0.000 0.239 289 N C 0.322 175.742 175.510 -0.150 0.000 1.330 289 N CA -0.217 52.761 53.050 -0.121 0.000 0.838 289 N CB 0.415 38.770 38.487 -0.219 0.000 1.287 289 N HN 0.560 nan 8.380 nan 0.000 0.498 290 M N 0.097 119.651 119.600 -0.076 0.000 2.312 290 M HA 0.346 4.843 4.480 0.029 0.000 0.260 290 M C 1.440 177.728 176.300 -0.021 0.000 1.253 290 M CA 0.338 55.601 55.300 -0.061 0.000 1.114 290 M CB 0.564 33.139 32.600 -0.041 0.000 1.660 290 M HN 0.131 nan 8.290 nan 0.000 0.581 291 I N -2.529 118.043 120.570 0.003 0.000 4.018 291 I HA 0.509 4.696 4.170 0.029 0.000 0.337 291 I C 0.664 176.821 176.117 0.067 0.000 1.327 291 I CA -0.143 61.178 61.300 0.035 0.000 1.100 291 I CB 0.483 38.507 38.000 0.040 0.000 1.025 291 I HN 0.018 nan 8.210 nan 0.000 0.396 292 A N 1.381 124.245 122.820 0.074 0.000 3.365 292 A HA 0.370 4.707 4.320 0.029 0.000 0.258 292 A C 0.961 178.675 177.584 0.217 0.000 0.964 292 A CA 0.163 52.279 52.037 0.132 0.000 0.988 292 A CB -0.781 18.289 19.000 0.116 0.000 1.193 292 A HN 0.375 nan 8.150 nan 0.000 0.508 293 T N -2.669 111.942 114.554 0.095 0.000 3.129 293 T HA 0.294 4.661 4.350 0.029 0.000 0.251 293 T C 0.232 174.661 174.700 -0.452 0.000 1.117 293 T CA 0.787 62.878 62.100 -0.015 0.000 1.034 293 T CB -0.493 68.303 68.868 -0.120 0.000 0.968 293 T HN 0.617 nan 8.240 nan 0.000 0.526 294 D N -1.996 118.211 120.400 -0.321 0.000 2.643 294 D HA 0.247 4.904 4.640 0.029 0.000 0.283 294 D C 0.041 176.288 176.300 -0.089 0.000 1.242 294 D CA -1.212 52.411 54.000 -0.629 0.000 0.863 294 D CB -0.097 40.484 40.800 -0.366 0.000 1.382 294 D HN 0.050 nan 8.370 nan 0.000 0.444 295 W N -0.128 121.223 121.300 0.086 0.000 2.342 295 W HA -0.028 4.643 4.660 0.018 0.000 0.297 295 W C 2.570 179.157 176.519 0.113 0.000 1.213 295 W CA 1.035 58.506 57.345 0.209 0.000 1.251 295 W CB -0.074 29.492 29.460 0.176 0.000 1.136 295 W HN 0.433 nan 8.180 nan 0.000 0.526 296 R N 0.770 121.432 120.500 0.270 0.000 2.073 296 R HA -0.207 4.150 4.340 0.029 0.000 0.234 296 R C 2.036 178.428 176.300 0.155 0.000 1.134 296 R CA 1.945 58.143 56.100 0.163 0.000 0.952 296 R CB -0.530 29.852 30.300 0.136 0.000 0.850 296 R HN 0.228 nan 8.270 nan 0.000 0.433 297 Q N -0.278 119.626 119.800 0.174 0.000 2.167 297 Q HA -0.173 4.184 4.340 0.029 0.000 0.202 297 Q C 2.041 178.160 176.000 0.198 0.000 0.970 297 Q CA 1.647 57.569 55.803 0.199 0.000 0.855 297 Q CB -0.025 28.792 28.738 0.132 0.000 0.911 297 Q HN 0.258 nan 8.270 nan 0.000 0.438 298 M N -0.018 119.712 119.600 0.217 0.000 2.108 298 M HA -0.098 4.400 4.480 0.029 0.000 0.261 298 M C 1.834 178.260 176.300 0.210 0.000 1.066 298 M CA 1.974 57.416 55.300 0.236 0.000 1.107 298 M CB -0.783 32.007 32.600 0.316 0.000 1.356 298 M HN 0.204 nan 8.290 nan 0.000 0.406 299 G N -0.729 108.163 108.800 0.152 0.000 2.514 299 G HA2 -0.264 3.713 3.960 0.029 0.000 0.217 299 G HA3 -0.264 3.713 3.960 0.029 0.000 0.217 299 G C 1.457 176.341 174.900 -0.026 0.000 1.198 299 G CA 1.290 46.400 45.100 0.016 0.000 0.780 299 G HN 0.594 nan 8.290 nan 0.000 0.565 300 H N 0.321 119.471 119.070 0.132 0.000 2.423 300 H HA -0.030 4.533 4.556 0.011 0.000 0.297 300 H C 2.905 178.295 175.328 0.103 0.000 1.075 300 H CA 1.576 57.687 56.048 0.104 0.000 1.342 300 H CB -0.670 29.148 29.762 0.093 0.000 1.395 300 H HN 0.263 nan 8.280 nan 0.000 0.530 301 T N 1.580 116.264 114.554 0.216 0.000 2.746 301 T HA -0.082 4.285 4.350 0.029 0.000 0.267 301 T C 2.439 177.223 174.700 0.140 0.000 1.039 301 T CA 0.778 62.976 62.100 0.163 0.000 1.142 301 T CB -0.265 68.689 68.868 0.144 0.000 0.866 301 T HN 0.196 nan 8.240 nan 0.000 0.444 302 L N 0.727 122.036 121.223 0.144 0.000 2.056 302 L HA -0.074 4.283 4.340 0.029 0.000 0.207 302 L C 2.851 179.772 176.870 0.085 0.000 1.078 302 L CA 0.958 55.870 54.840 0.120 0.000 0.749 302 L CB -0.613 41.532 42.059 0.143 0.000 0.901 302 L HN 0.215 nan 8.230 nan 0.000 0.433 303 S N 0.078 115.837 115.700 0.098 0.000 2.382 303 S HA -0.083 4.405 4.470 0.029 0.000 0.228 303 S C 1.872 176.524 174.600 0.086 0.000 1.027 303 S CA 1.191 59.443 58.200 0.087 0.000 0.991 303 S CB -0.162 63.112 63.200 0.124 0.000 0.823 303 S HN 0.309 nan 8.310 nan 0.000 0.469 304 L N 0.589 121.875 121.223 0.106 0.000 2.529 304 L HA 0.181 4.538 4.340 0.029 0.000 0.223 304 L C 0.187 177.104 176.870 0.078 0.000 1.113 304 L CA 0.151 55.047 54.840 0.093 0.000 0.861 304 L CB -0.277 41.848 42.059 0.110 0.000 1.012 304 L HN 0.231 nan 8.230 nan 0.000 0.461 305 Q N -0.181 119.667 119.800 0.079 0.000 2.464 305 Q HA -0.189 4.168 4.340 0.029 0.000 0.304 305 Q C 0.982 177.029 176.000 0.079 0.000 1.401 305 Q CA 0.422 56.267 55.803 0.071 0.000 0.806 305 Q CB -1.692 27.077 28.738 0.052 0.000 1.134 305 Q HN 0.445 nan 8.270 nan 0.000 0.411 306 S N -1.205 114.549 115.700 0.090 0.000 2.461 306 S HA 0.133 4.621 4.470 0.029 0.000 0.228 306 S C 0.931 175.584 174.600 0.089 0.000 1.005 306 S CA 0.740 58.997 58.200 0.094 0.000 0.942 306 S CB 0.344 63.601 63.200 0.095 0.000 0.776 306 S HN 0.572 nan 8.310 nan 0.000 0.514 307 V N -0.876 119.080 119.914 0.071 0.000 2.971 307 V HA 0.575 4.713 4.120 0.029 0.000 0.309 307 V C -1.045 175.068 176.094 0.032 0.000 1.130 307 V CA -0.925 61.402 62.300 0.045 0.000 0.964 307 V CB 2.063 33.893 31.823 0.012 0.000 1.029 307 V HN -0.056 nan 8.190 nan 0.000 0.427 308 D N 2.319 122.722 120.400 0.005 0.000 2.338 308 D HA 0.355 5.013 4.640 0.029 0.000 0.208 308 D C 0.180 176.445 176.300 -0.057 0.000 0.997 308 D CA 0.876 54.873 54.000 -0.006 0.000 0.880 308 D CB 0.397 41.196 40.800 -0.002 0.000 0.980 308 D HN 0.605 nan 8.370 nan 0.000 0.509 309 I N 1.365 121.855 120.570 -0.134 0.000 2.563 309 I HA 0.246 4.434 4.170 0.029 0.000 0.276 309 I C -2.611 173.380 176.117 -0.211 0.000 1.074 309 I CA -2.088 59.080 61.300 -0.221 0.000 1.124 309 I CB 2.066 39.788 38.000 -0.463 0.000 1.225 309 I HN -0.345 nan 8.210 nan 0.000 0.482 310 P HA 0.242 nan 4.420 nan 0.000 0.279 310 P C -0.534 176.597 177.300 -0.282 0.000 1.318 310 P CA -0.078 62.925 63.100 -0.162 0.000 0.819 310 P CB 0.367 31.992 31.700 -0.125 0.000 0.927 311 L N 2.678 123.748 121.223 -0.255 0.000 2.319 311 L HA 0.493 4.851 4.340 0.029 0.000 0.280 311 L C 0.838 177.547 176.870 -0.270 0.000 1.099 311 L CA -0.349 54.295 54.840 -0.326 0.000 0.828 311 L CB 0.599 42.549 42.059 -0.182 0.000 1.150 311 L HN 0.302 nan 8.230 nan 0.000 0.442 312 A N 2.433 124.997 122.820 -0.427 0.000 2.842 312 A HA 0.224 4.561 4.320 0.029 0.000 0.339 312 A C -0.486 177.115 177.584 0.027 0.000 1.177 312 A CA -0.605 51.192 52.037 -0.399 0.000 0.797 312 A CB 0.110 18.577 19.000 -0.888 0.000 1.094 312 A HN 0.659 nan 8.150 nan 0.000 0.474 313 D N 3.827 124.424 120.400 0.329 0.000 2.412 313 D HA 0.081 4.738 4.640 0.029 0.000 0.257 313 D C -1.091 175.597 176.300 0.646 0.000 1.217 313 D CA -1.512 52.839 54.000 0.585 0.000 0.897 313 D CB 1.212 42.456 40.800 0.740 0.000 1.132 313 D HN 0.247 nan 8.370 nan 0.000 0.493 314 P HA -0.173 nan 4.420 nan 0.000 0.219 314 P C 0.708 178.121 177.300 0.188 0.000 1.146 314 P CA 1.330 64.606 63.100 0.293 0.000 0.808 314 P CB 0.044 31.806 31.700 0.103 0.000 0.779 315 H N -2.057 117.222 119.070 0.348 0.000 2.421 315 H HA -0.018 4.555 4.556 0.028 0.000 0.298 315 H C 1.258 176.696 175.328 0.184 0.000 1.087 315 H CA 1.228 57.410 56.048 0.223 0.000 1.330 315 H CB -0.644 29.222 29.762 0.173 0.000 1.388 315 H HN 0.156 nan 8.280 nan 0.000 0.526 316 F N -3.048 117.119 119.950 0.361 0.000 2.731 316 F HA 0.123 4.667 4.527 0.029 0.000 0.298 316 F C 0.748 176.492 175.800 -0.093 0.000 1.106 316 F CA -0.066 57.989 58.000 0.092 0.000 1.329 316 F CB 0.313 39.344 39.000 0.051 0.000 1.100 316 F HN 0.126 nan 8.300 nan 0.000 0.592 317 W N 0.419 121.847 121.300 0.214 0.000 2.871 317 W HA 0.249 4.923 4.660 0.023 0.000 0.340 317 W C 0.418 177.005 176.519 0.112 0.000 1.058 317 W CA 0.865 58.281 57.345 0.119 0.000 1.633 317 W CB 0.107 29.626 29.460 0.098 0.000 1.067 317 W HN -0.042 nan 8.180 nan 0.000 0.554 318 T N -3.045 111.680 114.554 0.285 0.000 0.541 318 T HA -0.307 4.060 4.350 0.029 0.000 0.774 318 T C 0.481 175.306 174.700 0.207 0.000 0.992 318 T CA 0.537 62.752 62.100 0.193 0.000 4.077 318 T CB -0.809 68.162 68.868 0.171 0.000 2.303 318 T HN 0.104 nan 8.240 nan 0.000 0.398 319 M N 1.204 120.883 119.600 0.133 0.000 2.099 319 M HA -0.077 4.420 4.480 0.029 0.000 0.262 319 M C 2.748 179.134 176.300 0.143 0.000 1.067 319 M CA 2.350 57.721 55.300 0.119 0.000 1.124 319 M CB -0.501 32.137 32.600 0.063 0.000 1.353 319 M HN 0.785 nan 8.290 nan 0.000 0.410 320 Q N 0.031 119.921 119.800 0.150 0.000 2.226 320 Q HA -0.087 4.270 4.340 0.029 0.000 0.204 320 Q C 2.191 178.309 176.000 0.197 0.000 0.975 320 Q CA 1.355 57.248 55.803 0.150 0.000 0.866 320 Q CB -0.320 28.509 28.738 0.151 0.000 0.915 320 Q HN 0.685 nan 8.270 nan 0.000 0.440 321 G N -0.242 108.722 108.800 0.274 0.000 2.404 321 G HA2 -0.262 3.716 3.960 0.029 0.000 0.215 321 G HA3 -0.262 3.716 3.960 0.029 0.000 0.215 321 G C 1.429 176.521 174.900 0.319 0.000 1.174 321 G CA 0.809 46.159 45.100 0.417 0.000 0.780 321 G HN 0.337 nan 8.290 nan 0.000 0.537 322 S N -0.280 115.576 115.700 0.259 0.000 2.383 322 S HA -0.118 4.370 4.470 0.029 0.000 0.229 322 S C 2.503 177.129 174.600 0.043 0.000 1.030 322 S CA 1.525 59.815 58.200 0.149 0.000 1.002 322 S CB -0.253 63.131 63.200 0.308 0.000 0.829 322 S HN 0.119 nan 8.310 nan 0.000 0.467 323 V N 1.368 121.284 119.914 0.004 0.000 2.358 323 V HA -0.096 4.041 4.120 0.029 0.000 0.246 323 V C 2.610 178.639 176.094 -0.108 0.000 1.047 323 V CA 2.032 64.243 62.300 -0.149 0.000 1.035 323 V CB -0.699 31.068 31.823 -0.093 0.000 0.658 323 V HN 0.390 nan 8.190 nan 0.000 0.452 324 R N -0.250 120.286 120.500 0.060 0.000 2.091 324 R HA -0.134 4.223 4.340 0.029 0.000 0.238 324 R C 2.158 178.561 176.300 0.172 0.000 1.136 324 R CA 1.510 57.705 56.100 0.159 0.000 0.959 324 R CB -0.415 30.118 30.300 0.389 0.000 0.856 324 R HN 0.415 nan 8.270 nan 0.000 0.437 325 V N 0.281 120.237 119.914 0.071 0.000 2.427 325 V HA -0.182 3.955 4.120 0.029 0.000 0.248 325 V C 2.263 178.313 176.094 -0.073 0.000 1.051 325 V CA 1.795 64.046 62.300 -0.081 0.000 1.048 325 V CB -0.550 30.975 31.823 -0.496 0.000 0.666 325 V HN 0.479 nan 8.190 nan 0.000 0.456 326 A N -0.651 121.996 122.820 -0.289 0.000 1.898 326 A HA -0.266 4.072 4.320 0.029 0.000 0.216 326 A C 2.191 179.622 177.584 -0.254 0.000 1.181 326 A CA 1.800 53.493 52.037 -0.574 0.000 0.620 326 A CB -0.433 17.706 19.000 -1.434 0.000 0.819 326 A HN 0.601 nan 8.150 nan 0.000 0.442 327 Q N -1.256 118.425 119.800 -0.198 0.000 2.050 327 Q HA -0.165 4.192 4.340 0.029 0.000 0.202 327 Q C 2.200 178.125 176.000 -0.124 0.000 0.980 327 Q CA 1.688 57.428 55.803 -0.105 0.000 0.840 327 Q CB -0.281 28.405 28.738 -0.087 0.000 0.898 327 Q HN 0.775 nan 8.270 nan 0.000 0.424 328 M N -0.142 119.354 119.600 -0.172 0.000 2.213 328 M HA -0.201 4.296 4.480 0.029 0.000 0.263 328 M C 1.827 177.924 176.300 -0.338 0.000 1.062 328 M CA 1.254 56.317 55.300 -0.396 0.000 1.105 328 M CB -0.065 32.378 32.600 -0.261 0.000 1.385 328 M HN 0.359 nan 8.290 nan 0.000 0.417 329 C N -0.403 118.843 119.300 -0.090 0.000 2.446 329 C HA -0.145 4.332 4.460 0.029 0.000 0.277 329 C C 2.625 177.663 174.990 0.080 0.000 1.275 329 C CA 1.342 60.381 59.018 0.036 0.000 1.727 329 C CB -1.450 26.362 27.740 0.120 0.000 2.010 329 C HN 0.677 nan 8.230 nan 0.000 0.486 330 H N 1.396 120.436 119.070 -0.049 0.000 2.293 330 H HA -0.111 4.464 4.556 0.030 0.000 0.300 330 H C 1.965 177.292 175.328 -0.001 0.000 1.082 330 H CA 2.154 58.187 56.048 -0.026 0.000 1.308 330 H CB -0.367 29.358 29.762 -0.063 0.000 1.375 330 H HN 0.514 nan 8.280 nan 0.000 0.495 331 E N -1.024 119.069 120.200 -0.177 0.000 2.153 331 E HA -0.125 4.242 4.350 0.029 0.000 0.194 331 E C 0.965 177.647 176.600 0.135 0.000 0.988 331 E CA 0.926 57.222 56.400 -0.174 0.000 0.811 331 E CB 0.013 29.592 29.700 -0.202 0.000 0.746 331 E HN 0.435 nan 8.360 nan 0.000 0.466 332 F N -0.958 118.971 119.950 -0.035 0.000 2.695 332 F HA 0.335 4.895 4.527 0.055 0.000 0.303 332 F C 1.516 177.313 175.800 -0.005 0.000 1.091 332 F CA 0.321 58.315 58.000 -0.009 0.000 1.300 332 F CB 0.470 39.485 39.000 0.026 0.000 1.071 332 F HN 0.036 nan 8.300 nan 0.000 0.578 333 G N 0.957 109.854 108.800 0.162 0.000 2.136 333 G HA2 -0.269 3.708 3.960 0.029 0.000 0.242 333 G HA3 -0.269 3.708 3.960 0.029 0.000 0.242 333 G C 0.286 175.256 174.900 0.117 0.000 0.989 333 G CA 0.282 45.448 45.100 0.111 0.000 0.682 333 G HN 0.293 nan 8.290 nan 0.000 0.522 334 L N -0.711 120.595 121.223 0.138 0.000 2.635 334 L HA 0.803 5.160 4.340 0.029 0.000 0.250 334 L C 0.617 177.544 176.870 0.095 0.000 1.117 334 L CA -0.719 54.185 54.840 0.107 0.000 0.834 334 L CB 1.287 43.415 42.059 0.115 0.000 1.544 334 L HN 0.094 nan 8.230 nan 0.000 0.511 335 T N -0.710 113.882 114.554 0.064 0.000 2.881 335 T HA 0.232 4.599 4.350 0.029 0.000 0.291 335 T C -1.303 173.439 174.700 0.070 0.000 0.990 335 T CA -0.350 61.791 62.100 0.068 0.000 0.976 335 T CB 1.049 69.923 68.868 0.009 0.000 0.970 335 T HN 0.443 nan 8.240 nan 0.000 0.438 336 W N 3.110 124.359 121.300 -0.085 0.000 2.313 336 W HA 0.655 5.329 4.660 0.024 0.000 0.328 336 W C 0.203 176.650 176.519 -0.119 0.000 1.197 336 W CA 0.114 57.389 57.345 -0.116 0.000 1.235 336 W CB 0.794 30.189 29.460 -0.110 0.000 1.158 336 W HN 0.835 nan 8.180 nan 0.000 0.578 337 G N 1.808 110.024 108.800 -0.974 0.000 2.866 337 G HA2 0.543 4.520 3.960 0.029 0.000 0.289 337 G HA3 0.543 4.520 3.960 0.029 0.000 0.289 337 G C -1.775 172.173 174.900 -1.587 0.000 1.396 337 G CA -0.807 43.654 45.100 -1.065 0.000 0.848 337 G HN 0.485 nan 8.290 nan 0.000 0.515 338 S N -1.295 113.823 115.700 -0.969 0.000 2.536 338 S HA 0.579 5.066 4.470 0.029 0.000 0.287 338 S C -1.137 173.291 174.600 -0.286 0.000 1.101 338 S CA -0.746 57.104 58.200 -0.583 0.000 0.950 338 S CB 1.212 64.161 63.200 -0.418 0.000 1.056 338 S HN 0.794 nan 8.310 nan 0.000 0.481 339 H N 1.803 120.792 119.070 -0.136 0.000 2.567 339 H HA 0.791 5.365 4.556 0.029 0.000 0.345 339 H C -0.556 174.865 175.328 0.155 0.000 1.169 339 H CA -0.178 55.869 56.048 -0.001 0.000 1.227 339 H CB 1.747 31.521 29.762 0.019 0.000 1.607 339 H HN 0.726 nan 8.280 nan 0.000 0.534 340 S N 3.628 119.032 115.700 -0.494 0.000 2.671 340 S HA 0.544 5.031 4.470 0.029 0.000 0.277 340 S C -1.105 173.544 174.600 0.082 0.000 1.165 340 S CA -1.086 57.200 58.200 0.143 0.000 0.822 340 S CB 2.427 65.814 63.200 0.311 0.000 1.150 340 S HN 0.767 nan 8.310 nan 0.000 0.479 341 N N 0.049 118.777 118.700 0.047 0.000 2.647 341 N HA 0.394 5.151 4.740 0.029 0.000 0.266 341 N C -1.727 173.362 175.510 -0.702 0.000 1.373 341 N CA -0.736 51.982 53.050 -0.553 0.000 0.807 341 N CB 1.200 39.627 38.487 -0.098 0.000 1.513 341 N HN 0.740 nan 8.380 nan 0.000 0.505 342 N N 0.495 118.644 118.700 -0.919 0.000 2.292 342 N HA 0.007 4.765 4.740 0.029 0.000 0.258 342 N C -0.553 174.646 175.510 -0.517 0.000 1.261 342 N CA 0.914 53.504 53.050 -0.765 0.000 0.845 342 N CB -0.005 37.841 38.487 -1.070 0.000 1.064 342 N HN 0.530 nan 8.380 nan 0.000 0.471 343 H N -0.715 118.157 119.070 -0.330 0.000 2.966 343 H HA 0.584 5.157 4.556 0.029 0.000 0.330 343 H C -1.250 174.187 175.328 0.182 0.000 1.292 343 H CA -1.011 55.057 56.048 0.034 0.000 1.127 343 H CB 0.447 30.274 29.762 0.108 0.000 1.863 343 H HN 0.264 nan 8.280 nan 0.000 0.543 344 F N -0.007 120.250 119.950 0.513 0.000 2.355 344 F HA 0.168 4.712 4.527 0.029 0.000 0.340 344 F C 1.575 177.461 175.800 0.144 0.000 1.067 344 F CA -0.194 58.077 58.000 0.452 0.000 1.116 344 F CB 0.622 39.822 39.000 0.334 0.000 1.582 344 F HN 0.817 nan 8.300 nan 0.000 0.512 345 D N -0.297 120.179 120.400 0.126 0.000 2.317 345 D HA -0.085 4.572 4.640 0.029 0.000 0.211 345 D C 1.780 177.936 176.300 -0.239 0.000 0.966 345 D CA 1.177 54.973 54.000 -0.340 0.000 0.876 345 D CB -0.360 40.220 40.800 -0.367 0.000 0.927 345 D HN 0.448 nan 8.370 nan 0.000 0.519 346 I N 0.640 121.179 120.570 -0.053 0.000 2.233 346 I HA -0.198 3.989 4.170 0.029 0.000 0.243 346 I C 2.330 178.389 176.117 -0.096 0.000 1.093 346 I CA 0.726 61.972 61.300 -0.091 0.000 1.380 346 I CB -0.234 37.748 38.000 -0.028 0.000 1.067 346 I HN -0.088 nan 8.210 nan 0.000 0.413 347 S N 1.006 116.699 115.700 -0.012 0.000 2.399 347 S HA -0.173 4.314 4.470 0.029 0.000 0.231 347 S C 1.926 176.369 174.600 -0.262 0.000 1.022 347 S CA 1.186 59.316 58.200 -0.116 0.000 0.983 347 S CB -0.403 62.721 63.200 -0.127 0.000 0.803 347 S HN 0.296 nan 8.310 nan 0.000 0.480 348 L N 1.994 123.141 121.223 -0.126 0.000 2.013 348 L HA -0.130 4.228 4.340 0.029 0.000 0.212 348 L C 2.307 179.141 176.870 -0.060 0.000 1.073 348 L CA 2.137 56.944 54.840 -0.055 0.000 0.753 348 L CB -0.961 40.910 42.059 -0.312 0.000 0.890 348 L HN 0.250 nan 8.230 nan 0.000 0.432 349 A N -0.959 121.676 122.820 -0.310 0.000 1.930 349 A HA -0.208 4.129 4.320 0.029 0.000 0.217 349 A C 2.261 179.923 177.584 0.130 0.000 1.175 349 A CA 2.031 53.929 52.037 -0.231 0.000 0.627 349 A CB -0.547 18.128 19.000 -0.542 0.000 0.815 349 A HN 0.562 nan 8.150 nan 0.000 0.443 350 M N -1.855 117.740 119.600 -0.008 0.000 2.067 350 M HA -0.083 4.414 4.480 0.029 0.000 0.260 350 M C 1.956 178.301 176.300 0.075 0.000 1.069 350 M CA 1.520 56.809 55.300 -0.019 0.000 1.117 350 M CB -0.463 31.999 32.600 -0.230 0.000 1.334 350 M HN 0.411 nan 8.290 nan 0.000 0.407 351 F N 0.625 120.609 119.950 0.057 0.000 2.126 351 F HA -0.213 4.331 4.527 0.028 0.000 0.299 351 F C 2.694 178.575 175.800 0.135 0.000 1.096 351 F CA 1.569 59.625 58.000 0.094 0.000 1.255 351 F CB -1.503 37.532 39.000 0.058 0.000 0.997 351 F HN 0.147 nan 8.300 nan 0.000 0.479 352 T N -1.646 113.112 114.554 0.339 0.000 2.652 352 T HA -0.246 4.121 4.350 0.029 0.000 0.267 352 T C 1.691 176.448 174.700 0.095 0.000 1.039 352 T CA 2.073 64.294 62.100 0.202 0.000 1.153 352 T CB -0.587 68.424 68.868 0.238 0.000 0.863 352 T HN 0.322 nan 8.240 nan 0.000 0.428 353 H N -0.175 119.003 119.070 0.180 0.000 2.423 353 H HA 0.046 4.619 4.556 0.028 0.000 0.297 353 H C 2.249 177.625 175.328 0.081 0.000 1.075 353 H CA 0.965 57.079 56.048 0.110 0.000 1.342 353 H CB -0.261 29.551 29.762 0.084 0.000 1.395 353 H HN 0.101 nan 8.280 nan 0.000 0.530 354 V N 0.399 120.453 119.914 0.233 0.000 2.270 354 V HA -0.245 3.892 4.120 0.029 0.000 0.245 354 V C 2.536 178.681 176.094 0.085 0.000 1.043 354 V CA 1.699 64.103 62.300 0.173 0.000 1.014 354 V CB -0.885 31.092 31.823 0.256 0.000 0.645 354 V HN 0.581 nan 8.190 nan 0.000 0.447 355 A N -0.086 122.867 122.820 0.222 0.000 1.972 355 A HA -0.106 4.231 4.320 0.029 0.000 0.219 355 A C 2.366 179.940 177.584 -0.017 0.000 1.169 355 A CA 1.899 54.035 52.037 0.165 0.000 0.635 355 A CB -0.714 18.514 19.000 0.380 0.000 0.810 355 A HN 0.592 nan 8.150 nan 0.000 0.446 356 A N -0.556 122.268 122.820 0.007 0.000 2.019 356 A HA 0.205 4.543 4.320 0.029 0.000 0.219 356 A C 2.159 179.707 177.584 -0.059 0.000 1.164 356 A CA 1.825 53.845 52.037 -0.028 0.000 0.644 356 A CB -0.548 18.438 19.000 -0.023 0.000 0.805 356 A HN 1.092 nan 8.150 nan 0.000 0.449 357 A N -1.185 121.584 122.820 -0.085 0.000 2.308 357 A HA 0.644 4.981 4.320 0.029 0.000 0.217 357 A C 1.148 178.589 177.584 -0.239 0.000 1.216 357 A CA 0.585 52.550 52.037 -0.120 0.000 0.864 357 A CB -0.461 18.498 19.000 -0.067 0.000 0.902 357 A HN 0.882 nan 8.150 nan 0.000 0.499 358 A N 1.910 124.505 122.820 -0.376 0.000 2.409 358 A HA 0.585 4.922 4.320 0.029 0.000 0.267 358 A C -2.505 174.867 177.584 -0.352 0.000 1.127 358 A CA -1.227 50.469 52.037 -0.569 0.000 0.795 358 A CB -0.029 18.393 19.000 -0.964 0.000 1.061 358 A HN 0.258 nan 8.150 nan 0.000 0.502 359 P HA 0.542 nan 4.420 nan 0.000 0.280 359 P C 0.825 177.832 177.300 -0.488 0.000 1.272 359 P CA 1.011 63.891 63.100 -0.367 0.000 0.819 359 P CB 0.990 32.461 31.700 -0.382 0.000 1.122 360 G N 0.287 108.745 108.800 -0.571 0.000 2.552 360 G HA2 -0.216 3.761 3.960 0.029 0.000 0.265 360 G HA3 -0.216 3.761 3.960 0.029 0.000 0.265 360 G C -0.515 174.284 174.900 -0.169 0.000 1.234 360 G CA -0.269 44.538 45.100 -0.488 0.000 0.944 360 G HN 0.801 nan 8.290 nan 0.000 0.568 361 K N 1.477 121.847 120.400 -0.050 0.000 2.273 361 K HA 0.458 4.795 4.320 0.029 0.000 0.287 361 K C 0.750 177.381 176.600 0.052 0.000 1.089 361 K CA -0.247 56.049 56.287 0.015 0.000 0.909 361 K CB -0.357 32.170 32.500 0.046 0.000 1.123 361 K HN 0.694 nan 8.250 nan 0.000 0.473 362 I N -0.296 120.315 120.570 0.069 0.000 2.947 362 I HA 0.440 4.627 4.170 0.029 0.000 0.314 362 I C 0.342 176.511 176.117 0.087 0.000 1.028 362 I CA -0.916 60.470 61.300 0.144 0.000 1.077 362 I CB 1.748 39.916 38.000 0.279 0.000 1.274 362 I HN 0.263 nan 8.210 nan 0.000 0.485 363 T N 1.488 116.076 114.554 0.056 0.000 2.881 363 T HA 0.625 4.992 4.350 0.029 0.000 0.278 363 T C 0.037 174.724 174.700 -0.021 0.000 0.982 363 T CA -0.323 61.777 62.100 0.001 0.000 0.989 363 T CB 1.032 69.869 68.868 -0.052 0.000 1.058 363 T HN 0.843 nan 8.240 nan 0.000 0.529 364 A N 3.121 125.920 122.820 -0.036 0.000 2.488 364 A HA 0.468 4.806 4.320 0.029 0.000 0.249 364 A C 0.571 178.071 177.584 -0.139 0.000 1.083 364 A CA -0.456 51.537 52.037 -0.073 0.000 0.768 364 A CB -0.695 18.241 19.000 -0.106 0.000 1.017 364 A HN 0.884 nan 8.150 nan 0.000 0.496 365 I N -0.097 120.382 120.570 -0.151 0.000 2.532 365 I HA 0.414 4.601 4.170 0.029 0.000 0.292 365 I C -0.610 175.340 176.117 -0.277 0.000 1.014 365 I CA -0.876 60.275 61.300 -0.249 0.000 1.340 365 I CB 0.702 38.541 38.000 -0.268 0.000 1.422 365 I HN 0.426 nan 8.210 nan 0.000 0.528 366 D N 3.204 123.409 120.400 -0.326 0.000 2.382 366 D HA 0.344 5.001 4.640 0.029 0.000 0.240 366 D C -0.034 176.136 176.300 -0.216 0.000 1.146 366 D CA 0.395 54.221 54.000 -0.290 0.000 0.897 366 D CB 1.157 41.822 40.800 -0.226 0.000 1.197 366 D HN 0.766 nan 8.370 nan 0.000 0.432 367 T N -0.143 114.427 114.554 0.026 0.000 3.047 367 T HA 0.244 4.612 4.350 0.029 0.000 0.340 367 T C -0.524 174.433 174.700 0.428 0.000 1.421 367 T CA -0.535 61.740 62.100 0.291 0.000 1.090 367 T CB 0.686 69.748 68.868 0.323 0.000 1.292 367 T HN 0.348 nan 8.240 nan 0.000 0.480 368 H N 2.257 121.618 119.070 0.485 0.000 2.586 368 H HA 0.296 4.869 4.556 0.028 0.000 0.273 368 H C 1.511 176.998 175.328 0.265 0.000 0.997 368 H CA 0.100 56.356 56.048 0.346 0.000 1.177 368 H CB 0.241 30.044 29.762 0.069 0.000 1.471 368 H HN 0.610 nan 8.280 nan 0.000 0.538 369 W N 2.179 123.526 121.300 0.079 0.000 2.277 369 W HA -0.346 4.331 4.660 0.028 0.000 0.327 369 W C 1.640 178.174 176.519 0.024 0.000 1.284 369 W CA 2.253 59.588 57.345 -0.018 0.000 1.277 369 W CB -0.327 29.220 29.460 0.145 0.000 1.141 369 W HN 0.374 nan 8.180 nan 0.000 0.482 370 I N -2.041 118.436 120.570 -0.155 0.000 2.502 370 I HA -0.284 3.904 4.170 0.029 0.000 0.258 370 I C 1.884 177.988 176.117 -0.021 0.000 1.172 370 I CA 1.971 63.062 61.300 -0.349 0.000 1.430 370 I CB -1.327 36.262 38.000 -0.685 0.000 1.086 370 I HN -0.028 nan 8.210 nan 0.000 0.440 371 W N 0.940 122.276 121.300 0.060 0.000 2.476 371 W HA -0.014 4.663 4.660 0.028 0.000 0.281 371 W C 2.364 178.789 176.519 -0.156 0.000 1.230 371 W CA 0.418 57.758 57.345 -0.008 0.000 1.287 371 W CB -0.263 29.124 29.460 -0.122 0.000 1.108 371 W HN 0.146 nan 8.180 nan 0.000 0.567 372 Q N -0.149 119.569 119.800 -0.138 0.000 2.396 372 Q HA 0.045 4.403 4.340 0.029 0.000 0.209 372 Q C 0.907 176.558 176.000 -0.581 0.000 0.906 372 Q CA 0.405 56.035 55.803 -0.289 0.000 0.927 372 Q CB -0.154 28.409 28.738 -0.292 0.000 1.069 372 Q HN 0.020 nan 8.270 nan 0.000 0.523 373 E N -0.310 119.381 120.200 -0.848 0.000 2.418 373 E HA 0.177 4.544 4.350 0.029 0.000 0.261 373 E C 0.814 177.261 176.600 -0.256 0.000 1.070 373 E CA 1.067 57.008 56.400 -0.764 0.000 0.931 373 E CB 0.467 29.769 29.700 -0.663 0.000 0.954 373 E HN 0.323 nan 8.360 nan 0.000 0.439 374 G N 4.491 113.217 108.800 -0.123 0.000 2.812 374 G HA2 -0.375 3.603 3.960 0.029 0.000 0.219 374 G HA3 -0.375 3.603 3.960 0.029 0.000 0.219 374 G C 0.685 175.480 174.900 -0.174 0.000 1.275 374 G CA 0.538 45.525 45.100 -0.188 0.000 0.769 374 G HN 0.703 nan 8.290 nan 0.000 0.527 375 N N 0.273 118.840 118.700 -0.222 0.000 2.214 375 N HA 0.344 5.101 4.740 0.029 0.000 0.214 375 N C 0.240 175.772 175.510 0.036 0.000 1.132 375 N CA -0.133 52.859 53.050 -0.098 0.000 0.856 375 N CB 0.440 38.837 38.487 -0.150 0.000 1.020 375 N HN 0.552 nan 8.380 nan 0.000 0.509 376 Q N 1.149 121.008 119.800 0.098 0.000 2.359 376 Q HA 0.474 4.831 4.340 0.029 0.000 0.274 376 Q C -1.187 175.076 176.000 0.439 0.000 1.074 376 Q CA -0.925 55.046 55.803 0.281 0.000 0.810 376 Q CB 2.785 31.715 28.738 0.320 0.000 1.342 376 Q HN 0.367 nan 8.270 nan 0.000 0.427 377 R N 1.019 121.807 120.500 0.480 0.000 2.739 377 R HA 0.311 4.669 4.340 0.029 0.000 0.266 377 R C -1.290 175.172 176.300 0.270 0.000 1.044 377 R CA -0.696 55.706 56.100 0.502 0.000 0.885 377 R CB 0.259 30.806 30.300 0.412 0.000 1.260 377 R HN 0.653 nan 8.270 nan 0.000 0.477 378 L N 0.457 121.787 121.223 0.178 0.000 2.701 378 L HA 0.221 4.578 4.340 0.029 0.000 0.238 378 L C 0.519 177.394 176.870 0.009 0.000 1.106 378 L CA 0.410 55.236 54.840 -0.024 0.000 0.898 378 L CB 1.046 42.982 42.059 -0.204 0.000 1.188 378 L HN 0.905 nan 8.230 nan 0.000 0.508 379 T N -4.482 110.109 114.554 0.062 0.000 2.940 379 T HA 0.329 4.696 4.350 0.029 0.000 0.288 379 T C 0.747 175.497 174.700 0.083 0.000 1.045 379 T CA -0.751 61.376 62.100 0.045 0.000 1.018 379 T CB 2.367 71.242 68.868 0.011 0.000 1.151 379 T HN -0.116 nan 8.240 nan 0.000 0.529 380 K N 0.335 120.780 120.400 0.074 0.000 2.026 380 K HA -0.027 4.310 4.320 0.029 0.000 0.208 380 K C 0.338 177.008 176.600 0.118 0.000 1.048 380 K CA 1.393 57.732 56.287 0.087 0.000 0.929 380 K CB -0.001 32.542 32.500 0.072 0.000 0.713 380 K HN 0.686 nan 8.250 nan 0.000 0.439 381 E N 0.962 121.244 120.200 0.136 0.000 2.873 381 E HA 0.203 4.570 4.350 0.029 0.000 0.232 381 E C -2.626 174.113 176.600 0.232 0.000 1.123 381 E CA -1.879 54.627 56.400 0.177 0.000 0.809 381 E CB 1.333 31.130 29.700 0.163 0.000 1.366 381 E HN 0.031 nan 8.360 nan 0.000 0.400 382 P HA -0.072 nan 4.420 nan 0.000 0.265 382 P C -0.413 177.106 177.300 0.364 0.000 1.187 382 P CA 0.119 63.352 63.100 0.222 0.000 0.766 382 P CB 0.344 32.252 31.700 0.347 0.000 0.820 383 F N 1.291 121.262 119.950 0.036 0.000 2.563 383 F HA 0.110 4.654 4.527 0.028 0.000 0.363 383 F C 1.459 177.332 175.800 0.122 0.000 1.123 383 F CA -0.031 57.997 58.000 0.047 0.000 1.307 383 F CB -0.376 38.621 39.000 -0.005 0.000 1.115 383 F HN 0.310 nan 8.300 nan 0.000 0.592 384 E N 2.675 123.052 120.200 0.296 0.000 2.202 384 E HA 0.465 4.833 4.350 0.029 0.000 0.272 384 E C -0.817 175.915 176.600 0.219 0.000 0.951 384 E CA -0.727 55.842 56.400 0.282 0.000 0.813 384 E CB 2.217 32.041 29.700 0.207 0.000 1.151 384 E HN 0.359 nan 8.360 nan 0.000 0.398 385 I N 3.110 123.840 120.570 0.266 0.000 2.307 385 I HA 0.226 4.413 4.170 0.029 0.000 0.289 385 I C -0.316 175.846 176.117 0.076 0.000 1.021 385 I CA -0.362 61.038 61.300 0.166 0.000 1.224 385 I CB 0.452 38.555 38.000 0.172 0.000 1.376 385 I HN 0.175 nan 8.210 nan 0.000 0.470 386 K N 4.614 125.009 120.400 -0.010 0.000 2.426 386 K HA 0.489 4.826 4.320 0.029 0.000 0.254 386 K C 0.575 177.108 176.600 -0.110 0.000 0.936 386 K CA -0.745 55.497 56.287 -0.075 0.000 0.801 386 K CB 2.078 34.550 32.500 -0.046 0.000 1.139 386 K HN 0.808 nan 8.250 nan 0.000 0.424 387 G N 1.653 110.351 108.800 -0.171 0.000 2.203 387 G HA2 -0.283 3.694 3.960 0.029 0.000 0.263 387 G HA3 -0.283 3.694 3.960 0.029 0.000 0.263 387 G C 0.763 175.588 174.900 -0.125 0.000 1.012 387 G CA 0.773 45.788 45.100 -0.141 0.000 0.749 387 G HN 1.212 nan 8.290 nan 0.000 0.512 388 G N -2.214 106.457 108.800 -0.215 0.000 2.143 388 G HA2 -0.139 3.838 3.960 0.029 0.000 0.248 388 G HA3 -0.139 3.838 3.960 0.029 0.000 0.248 388 G C 0.183 175.091 174.900 0.013 0.000 0.991 388 G CA 0.764 45.805 45.100 -0.099 0.000 0.689 388 G HN 1.452 nan 8.290 nan 0.000 0.522 389 L N -0.529 120.685 121.223 -0.015 0.000 2.370 389 L HA 0.776 5.133 4.340 0.029 0.000 0.266 389 L C -0.112 176.772 176.870 0.023 0.000 1.002 389 L CA -1.396 53.450 54.840 0.011 0.000 0.818 389 L CB 2.543 44.596 42.059 -0.010 0.000 1.325 389 L HN -0.079 nan 8.230 nan 0.000 0.418 390 V N 1.937 121.870 119.914 0.032 0.000 2.409 390 V HA 0.326 4.463 4.120 0.029 0.000 0.291 390 V C -0.405 175.663 176.094 -0.045 0.000 1.020 390 V CA -0.873 61.443 62.300 0.026 0.000 0.848 390 V CB 1.624 33.506 31.823 0.099 0.000 0.990 390 V HN 0.620 nan 8.190 nan 0.000 0.430 391 Q N 2.982 122.722 119.800 -0.101 0.000 2.313 391 Q HA 0.291 4.648 4.340 0.029 0.000 0.266 391 Q C -0.271 175.573 176.000 -0.260 0.000 0.989 391 Q CA -0.229 55.485 55.803 -0.149 0.000 0.890 391 Q CB 1.621 30.274 28.738 -0.143 0.000 1.200 391 Q HN 0.535 nan 8.270 nan 0.000 0.396 392 V N 6.015 125.802 119.914 -0.211 0.000 2.415 392 V HA 0.122 4.259 4.120 0.029 0.000 0.267 392 V C -1.848 174.103 176.094 -0.237 0.000 1.042 392 V CA -1.295 60.845 62.300 -0.267 0.000 1.000 392 V CB 0.288 32.000 31.823 -0.185 0.000 1.015 392 V HN 0.622 nan 8.190 nan 0.000 0.478 393 P HA 0.162 nan 4.420 nan 0.000 0.269 393 P C 0.492 177.780 177.300 -0.019 0.000 1.215 393 P CA -0.185 62.822 63.100 -0.154 0.000 0.780 393 P CB 0.967 32.584 31.700 -0.140 0.000 0.898 394 E N 0.791 120.980 120.200 -0.019 0.000 2.318 394 E HA -0.030 4.338 4.350 0.029 0.000 0.193 394 E C 0.700 177.312 176.600 0.021 0.000 0.998 394 E CA 0.561 56.963 56.400 0.004 0.000 0.859 394 E CB -0.149 29.543 29.700 -0.012 0.000 0.812 394 E HN 0.531 nan 8.360 nan 0.000 0.492 395 K N 2.084 122.498 120.400 0.024 0.000 2.380 395 K HA 0.136 4.473 4.320 0.029 0.000 0.267 395 K C -2.540 174.074 176.600 0.023 0.000 0.990 395 K CA -1.543 54.757 56.287 0.020 0.000 0.946 395 K CB -0.424 32.090 32.500 0.023 0.000 0.937 395 K HN -0.278 nan 8.250 nan 0.000 0.491 396 P HA 0.010 nan 4.420 nan 0.000 0.268 396 P C 0.515 177.775 177.300 -0.067 0.000 1.208 396 P CA 1.014 64.083 63.100 -0.050 0.000 0.777 396 P CB 0.316 31.967 31.700 -0.082 0.000 0.875 397 G N 0.899 109.633 108.800 -0.109 0.000 2.562 397 G HA2 -0.287 3.690 3.960 0.029 0.000 0.250 397 G HA3 -0.287 3.690 3.960 0.029 0.000 0.250 397 G C 0.638 175.419 174.900 -0.198 0.000 1.269 397 G CA 0.005 45.019 45.100 -0.143 0.000 0.919 397 G HN 0.472 nan 8.290 nan 0.000 0.574 398 L N 1.714 122.849 121.223 -0.146 0.000 2.395 398 L HA 0.324 4.681 4.340 0.029 0.000 0.218 398 L C 2.407 179.433 176.870 0.261 0.000 1.130 398 L CA 1.279 56.060 54.840 -0.098 0.000 0.826 398 L CB -0.473 41.566 42.059 -0.033 0.000 0.941 398 L HN 2.174 nan 8.230 nan 0.000 0.451 399 G N 0.712 109.620 108.800 0.180 0.000 2.160 399 G HA2 -0.222 3.756 3.960 0.029 0.000 0.244 399 G HA3 -0.222 3.756 3.960 0.029 0.000 0.244 399 G C 0.095 175.171 174.900 0.293 0.000 1.022 399 G CA 0.241 45.496 45.100 0.258 0.000 0.741 399 G HN 0.301 nan 8.290 nan 0.000 0.508 400 V N -3.788 116.219 119.914 0.155 0.000 2.960 400 V HA 0.954 5.092 4.120 0.029 0.000 0.315 400 V C -0.343 175.783 176.094 0.053 0.000 1.087 400 V CA -1.380 60.977 62.300 0.095 0.000 0.982 400 V CB 2.157 33.963 31.823 -0.029 0.000 1.039 400 V HN 0.264 nan 8.190 nan 0.000 0.437 401 E N 2.642 122.871 120.200 0.048 0.000 2.220 401 E HA 0.474 4.841 4.350 0.029 0.000 0.256 401 E C -0.785 175.827 176.600 0.020 0.000 0.881 401 E CA -0.559 55.861 56.400 0.034 0.000 0.766 401 E CB 2.514 32.240 29.700 0.044 0.000 1.187 401 E HN 0.793 nan 8.360 nan 0.000 0.419 402 I N 2.286 122.858 120.570 0.002 0.000 2.692 402 I HA -0.052 4.135 4.170 0.029 0.000 0.284 402 I C -0.058 176.057 176.117 -0.003 0.000 1.159 402 I CA 0.563 61.856 61.300 -0.012 0.000 1.423 402 I CB 0.468 38.451 38.000 -0.029 0.000 1.380 402 I HN 0.462 nan 8.210 nan 0.000 0.580 403 D N 7.969 128.365 120.400 -0.006 0.000 2.473 403 D HA 0.124 4.782 4.640 0.029 0.000 0.226 403 D C 0.792 177.082 176.300 -0.017 0.000 1.089 403 D CA -0.435 53.566 54.000 0.002 0.000 0.883 403 D CB 1.060 41.874 40.800 0.023 0.000 1.029 403 D HN 0.477 nan 8.370 nan 0.000 0.517 404 M N 2.093 121.681 119.600 -0.019 0.000 2.202 404 M HA -0.126 4.371 4.480 0.029 0.000 0.262 404 M C 1.498 177.784 176.300 -0.023 0.000 1.063 404 M CA 1.198 56.480 55.300 -0.031 0.000 1.097 404 M CB -0.823 31.760 32.600 -0.029 0.000 1.382 404 M HN 0.429 nan 8.290 nan 0.000 0.413 405 D N -0.108 120.288 120.400 -0.006 0.000 2.097 405 D HA -0.182 4.475 4.640 0.029 0.000 0.195 405 D C 1.998 178.301 176.300 0.005 0.000 0.989 405 D CA 1.283 55.285 54.000 0.004 0.000 0.827 405 D CB 0.146 40.954 40.800 0.014 0.000 0.966 405 D HN 0.195 nan 8.370 nan 0.000 0.456 406 Q N 0.095 119.898 119.800 0.005 0.000 2.096 406 Q HA -0.104 4.253 4.340 0.029 0.000 0.204 406 Q C 2.537 178.513 176.000 -0.040 0.000 0.982 406 Q CA 0.804 56.610 55.803 0.004 0.000 0.850 406 Q CB -0.580 28.168 28.738 0.017 0.000 0.901 406 Q HN 0.319 nan 8.270 nan 0.000 0.422 407 V N 1.073 120.946 119.914 -0.068 0.000 2.295 407 V HA -0.278 3.860 4.120 0.029 0.000 0.246 407 V C 2.347 178.408 176.094 -0.054 0.000 1.049 407 V CA 1.575 63.809 62.300 -0.110 0.000 1.024 407 V CB -0.481 31.272 31.823 -0.116 0.000 0.648 407 V HN 0.342 nan 8.190 nan 0.000 0.447 408 M N -0.345 119.242 119.600 -0.023 0.000 2.213 408 M HA -0.163 4.334 4.480 0.029 0.000 0.263 408 M C 2.049 178.380 176.300 0.051 0.000 1.062 408 M CA 1.629 56.946 55.300 0.028 0.000 1.105 408 M CB -1.227 31.382 32.600 0.015 0.000 1.385 408 M HN 0.367 nan 8.290 nan 0.000 0.417 409 K N 0.133 120.547 120.400 0.025 0.000 2.148 409 K HA 0.024 4.362 4.320 0.029 0.000 0.204 409 K C 2.143 178.757 176.600 0.023 0.000 1.050 409 K CA 1.259 57.565 56.287 0.031 0.000 0.942 409 K CB -0.250 32.277 32.500 0.045 0.000 0.724 409 K HN 0.285 nan 8.250 nan 0.000 0.446 410 A N 1.103 123.921 122.820 -0.003 0.000 1.930 410 A HA -0.204 4.133 4.320 0.029 0.000 0.217 410 A C 1.965 179.540 177.584 -0.016 0.000 1.175 410 A CA 1.630 53.647 52.037 -0.032 0.000 0.627 410 A CB -0.663 18.241 19.000 -0.160 0.000 0.815 410 A HN 0.352 nan 8.150 nan 0.000 0.443 411 H N 0.307 119.322 119.070 -0.091 0.000 2.321 411 H HA -0.105 4.468 4.556 0.029 0.000 0.300 411 H C 1.897 177.227 175.328 0.004 0.000 1.087 411 H CA 2.185 58.186 56.048 -0.078 0.000 1.319 411 H CB -0.190 29.514 29.762 -0.098 0.000 1.379 411 H HN 0.617 nan 8.280 nan 0.000 0.501 412 E N -0.322 119.808 120.200 -0.117 0.000 2.085 412 E HA -0.162 4.206 4.350 0.029 0.000 0.194 412 E C 2.246 178.770 176.600 -0.125 0.000 0.994 412 E CA 1.117 57.434 56.400 -0.139 0.000 0.801 412 E CB -0.188 29.487 29.700 -0.043 0.000 0.743 412 E HN 0.369 nan 8.360 nan 0.000 0.453 413 L N 0.302 121.479 121.223 -0.077 0.000 2.083 413 L HA -0.203 4.155 4.340 0.029 0.000 0.209 413 L C 2.257 179.052 176.870 -0.126 0.000 1.083 413 L CA 1.625 56.410 54.840 -0.090 0.000 0.752 413 L CB -0.476 41.515 42.059 -0.112 0.000 0.899 413 L HN 0.136 nan 8.230 nan 0.000 0.433 414 Y N -0.227 119.916 120.300 -0.262 0.000 2.114 414 Y HA -0.268 4.299 4.550 0.028 0.000 0.284 414 Y C 2.558 178.311 175.900 -0.245 0.000 1.143 414 Y CA 2.049 59.995 58.100 -0.256 0.000 1.135 414 Y CB -0.184 38.144 38.460 -0.220 0.000 0.980 414 Y HN 0.288 nan 8.280 nan 0.000 0.499 415 Q N 0.912 120.653 119.800 -0.097 0.000 2.030 415 Q HA -0.270 4.087 4.340 0.029 0.000 0.204 415 Q C 2.274 178.139 176.000 -0.225 0.000 0.986 415 Q CA 2.092 57.789 55.803 -0.176 0.000 0.843 415 Q CB -0.668 27.938 28.738 -0.219 0.000 0.904 415 Q HN 0.576 nan 8.270 nan 0.000 0.420 416 K N 0.265 120.526 120.400 -0.231 0.000 2.059 416 K HA -0.170 4.167 4.320 0.029 0.000 0.212 416 K C 0.866 177.172 176.600 -0.490 0.000 1.050 416 K CA 1.155 57.242 56.287 -0.334 0.000 0.927 416 K CB -0.062 32.231 32.500 -0.346 0.000 0.714 416 K HN 0.277 nan 8.250 nan 0.000 0.447 417 H N -1.563 117.303 119.070 -0.340 0.000 2.490 417 H HA 0.208 4.781 4.556 0.029 0.000 0.354 417 H C 0.076 175.215 175.328 -0.316 0.000 1.365 417 H CA 0.123 55.972 56.048 -0.332 0.000 1.413 417 H CB 1.099 30.567 29.762 -0.489 0.000 1.631 417 H HN 0.347 nan 8.280 nan 0.000 0.607 418 G N 1.536 110.241 108.800 -0.159 0.000 4.126 418 G HA2 0.391 4.368 3.960 0.029 0.000 0.282 418 G HA3 0.391 4.368 3.960 0.029 0.000 0.282 418 G C 0.104 174.819 174.900 -0.309 0.000 1.221 418 G CA -0.371 44.598 45.100 -0.219 0.000 1.527 418 G HN 0.247 nan 8.290 nan 0.000 0.612 419 L N 0.600 121.489 121.223 -0.557 0.000 2.436 419 L HA 0.751 5.108 4.340 0.029 0.000 0.265 419 L C 1.127 177.557 176.870 -0.733 0.000 1.168 419 L CA -0.090 54.344 54.840 -0.675 0.000 0.815 419 L CB 1.037 42.743 42.059 -0.587 0.000 1.109 419 L HN 0.366 nan 8.230 nan 0.000 0.462 420 G N 0.101 108.734 108.800 -0.279 0.000 3.046 420 G HA2 0.583 4.560 3.960 0.029 0.000 0.137 420 G HA3 0.583 4.560 3.960 0.029 0.000 0.137 420 G C -1.484 173.449 174.900 0.054 0.000 1.207 420 G CA 0.089 45.175 45.100 -0.022 0.000 1.218 420 G HN 0.799 nan 8.290 nan 0.000 0.625 421 A N 0.131 122.970 122.820 0.032 0.000 2.327 421 A HA 0.704 5.041 4.320 0.029 0.000 0.283 421 A C 0.697 178.288 177.584 0.011 0.000 1.127 421 A CA -0.223 51.832 52.037 0.029 0.000 0.810 421 A CB 0.450 19.467 19.000 0.028 0.000 1.066 421 A HN 0.786 nan 8.150 nan 0.000 0.492 422 R N 0.567 121.071 120.500 0.007 0.000 2.587 422 R HA 0.031 4.388 4.340 0.029 0.000 0.268 422 R C -1.102 175.190 176.300 -0.012 0.000 0.978 422 R CA 1.325 57.416 56.100 -0.015 0.000 1.097 422 R CB 0.147 30.422 30.300 -0.042 0.000 0.917 422 R HN 0.757 nan 8.270 nan 0.000 0.414 423 D N 2.202 122.594 120.400 -0.014 0.000 2.318 423 D HA 0.132 4.790 4.640 0.029 0.000 0.233 423 D C -0.889 175.421 176.300 0.016 0.000 1.348 423 D CA -0.519 53.486 54.000 0.009 0.000 0.983 423 D CB 0.966 41.781 40.800 0.025 0.000 1.416 423 D HN 0.490 nan 8.370 nan 0.000 0.558 424 D N 1.943 122.351 120.400 0.014 0.000 2.277 424 D HA 0.065 4.722 4.640 0.029 0.000 0.208 424 D C 2.024 178.334 176.300 0.018 0.000 0.962 424 D CA 0.919 54.927 54.000 0.013 0.000 0.865 424 D CB 0.171 40.979 40.800 0.013 0.000 0.939 424 D HN 0.491 nan 8.370 nan 0.000 0.510 425 A N 1.004 123.904 122.820 0.134 0.000 1.972 425 A HA -0.157 4.180 4.320 0.029 0.000 0.219 425 A C 2.027 179.683 177.584 0.121 0.000 1.169 425 A CA 0.957 53.151 52.037 0.261 0.000 0.635 425 A CB -0.477 18.771 19.000 0.412 0.000 0.810 425 A HN 0.150 nan 8.150 nan 0.000 0.446 426 M N 0.228 119.870 119.600 0.071 0.000 2.180 426 M HA -0.162 4.335 4.480 0.029 0.000 0.260 426 M C 2.114 178.418 176.300 0.005 0.000 1.071 426 M CA 2.417 57.734 55.300 0.029 0.000 1.096 426 M CB -1.448 31.183 32.600 0.050 0.000 1.276 426 M HN 0.372 nan 8.290 nan 0.000 0.426 427 G N 0.362 109.220 108.800 0.097 0.000 2.516 427 G HA2 -0.223 3.754 3.960 0.029 0.000 0.221 427 G HA3 -0.223 3.754 3.960 0.029 0.000 0.221 427 G C 1.337 176.287 174.900 0.082 0.000 1.107 427 G CA 0.708 45.938 45.100 0.217 0.000 0.747 427 G HN 0.432 nan 8.290 nan 0.000 0.567 428 M N -0.005 119.536 119.600 -0.098 0.000 2.319 428 M HA 0.023 4.520 4.480 0.029 0.000 0.265 428 M C 2.565 178.793 176.300 -0.119 0.000 1.068 428 M CA 0.672 55.808 55.300 -0.272 0.000 1.118 428 M CB -0.667 31.465 32.600 -0.781 0.000 1.395 428 M HN 0.168 nan 8.290 nan 0.000 0.435 429 Q N -0.238 119.498 119.800 -0.107 0.000 2.077 429 Q HA -0.182 4.176 4.340 0.029 0.000 0.206 429 Q C 1.972 177.877 176.000 -0.159 0.000 0.989 429 Q CA 1.921 57.631 55.803 -0.154 0.000 0.853 429 Q CB -1.161 27.386 28.738 -0.319 0.000 0.907 429 Q HN 0.596 nan 8.270 nan 0.000 0.418 430 Y N 0.181 120.500 120.300 0.031 0.000 2.315 430 Y HA -0.154 4.414 4.550 0.029 0.000 0.288 430 Y C 2.286 178.193 175.900 0.011 0.000 1.154 430 Y CA 0.579 58.694 58.100 0.025 0.000 1.229 430 Y CB -0.167 38.311 38.460 0.030 0.000 0.980 430 Y HN 0.035 nan 8.280 nan 0.000 0.540 431 L N -0.927 120.362 121.223 0.109 0.000 2.145 431 L HA 0.090 4.448 4.340 0.029 0.000 0.201 431 L C 0.210 177.107 176.870 0.046 0.000 1.075 431 L CA 0.782 55.650 54.840 0.047 0.000 0.773 431 L CB 0.159 42.204 42.059 -0.023 0.000 0.936 431 L HN 0.061 nan 8.230 nan 0.000 0.451 432 I N 0.634 121.236 120.570 0.053 0.000 2.542 432 I HA 0.233 4.420 4.170 0.029 0.000 0.278 432 I C -2.398 173.799 176.117 0.133 0.000 1.069 432 I CA -1.842 59.527 61.300 0.114 0.000 1.100 432 I CB 1.810 39.934 38.000 0.205 0.000 1.204 432 I HN -0.201 nan 8.210 nan 0.000 0.470 433 P HA 0.026 nan 4.420 nan 0.000 0.258 433 P C 0.877 178.228 177.300 0.086 0.000 1.172 433 P CA 0.753 63.892 63.100 0.064 0.000 0.762 433 P CB 0.376 32.102 31.700 0.045 0.000 0.764 434 G N 1.946 110.794 108.800 0.081 0.000 2.198 434 G HA2 -0.255 3.722 3.960 0.029 0.000 0.257 434 G HA3 -0.255 3.722 3.960 0.029 0.000 0.257 434 G C -0.115 174.860 174.900 0.125 0.000 1.042 434 G CA -0.453 44.694 45.100 0.079 0.000 0.791 434 G HN 0.548 nan 8.290 nan 0.000 0.502 435 W N 1.624 122.922 121.300 -0.003 0.000 2.231 435 W HA 0.458 5.135 4.660 0.028 0.000 0.341 435 W C 0.869 177.410 176.519 0.037 0.000 1.298 435 W CA 1.199 58.556 57.345 0.019 0.000 1.266 435 W CB 0.667 30.143 29.460 0.028 0.000 1.172 435 W HN 0.562 nan 8.180 nan 0.000 0.568 436 T N 4.630 118.678 114.554 -0.843 0.000 2.916 436 T HA 0.324 4.691 4.350 0.029 0.000 0.298 436 T C -0.878 173.010 174.700 -1.354 0.000 1.031 436 T CA -0.931 60.712 62.100 -0.760 0.000 0.993 436 T CB 1.079 69.712 68.868 -0.392 0.000 1.045 436 T HN 0.371 nan 8.240 nan 0.000 0.454 437 F N 2.660 121.999 119.950 -1.018 0.000 2.607 437 F HA 0.381 4.924 4.527 0.027 0.000 0.374 437 F C 0.199 175.782 175.800 -0.361 0.000 1.104 437 F CA -0.054 57.561 58.000 -0.642 0.000 1.296 437 F CB 0.407 39.342 39.000 -0.107 0.000 1.085 437 F HN 0.659 nan 8.300 nan 0.000 0.584 438 D N 5.610 125.298 120.400 -1.188 0.000 2.421 438 D HA 0.090 4.747 4.640 0.029 0.000 0.254 438 D C 0.628 176.271 176.300 -1.096 0.000 1.238 438 D CA -0.361 53.086 54.000 -0.921 0.000 0.919 438 D CB 0.346 40.874 40.800 -0.453 0.000 1.152 438 D HN 0.796 nan 8.370 nan 0.000 0.552 439 N N 2.119 120.156 118.700 -1.106 0.000 2.588 439 N HA -0.149 4.608 4.740 0.029 0.000 0.190 439 N C 0.517 175.919 175.510 -0.180 0.000 1.094 439 N CA 0.376 53.130 53.050 -0.492 0.000 0.921 439 N CB 0.308 38.778 38.487 -0.028 0.000 0.959 439 N HN 0.051 nan 8.380 nan 0.000 0.448 440 K N -0.285 120.003 120.400 -0.186 0.000 2.564 440 K HA 0.189 4.526 4.320 0.029 0.000 0.205 440 K C -0.159 176.432 176.600 -0.016 0.000 1.053 440 K CA 0.018 56.272 56.287 -0.055 0.000 1.072 440 K CB 1.289 33.776 32.500 -0.021 0.000 0.822 440 K HN 0.333 nan 8.250 nan 0.000 0.497 441 R N 1.521 121.991 120.500 -0.049 0.000 2.518 441 R HA 0.368 4.726 4.340 0.029 0.000 0.287 441 R C -3.094 173.251 176.300 0.074 0.000 1.135 441 R CA -1.666 54.447 56.100 0.021 0.000 0.967 441 R CB -0.033 30.255 30.300 -0.020 0.000 1.212 441 R HN -0.183 nan 8.270 nan 0.000 0.422 442 P HA -0.050 nan 4.420 nan 0.000 0.260 442 P C 1.479 178.903 177.300 0.207 0.000 1.172 442 P CA 0.297 63.502 63.100 0.175 0.000 0.760 442 P CB 0.339 32.145 31.700 0.176 0.000 0.773 443 C N 3.674 123.144 119.300 0.282 0.000 2.369 443 C HA -0.259 4.219 4.460 0.029 0.000 0.273 443 C C 2.240 177.432 174.990 0.337 0.000 1.172 443 C CA 1.261 60.528 59.018 0.416 0.000 1.791 443 C CB -1.907 25.971 27.740 0.231 0.000 2.086 443 C HN 0.445 nan 8.230 nan 0.000 0.459 444 M N 1.067 120.756 119.600 0.149 0.000 2.394 444 M HA 0.118 4.615 4.480 0.029 0.000 0.264 444 M C 0.910 177.281 176.300 0.118 0.000 1.073 444 M CA 0.743 56.100 55.300 0.095 0.000 1.111 444 M CB -0.974 31.627 32.600 0.003 0.000 1.401 444 M HN 0.355 nan 8.290 nan 0.000 0.448 445 V N 3.243 123.231 119.914 0.124 0.000 2.364 445 V HA 0.159 4.296 4.120 0.029 0.000 0.252 445 V C 0.530 176.681 176.094 0.096 0.000 1.075 445 V CA -0.060 62.294 62.300 0.090 0.000 1.033 445 V CB -0.541 31.323 31.823 0.068 0.000 1.116 445 V HN 0.267 nan 8.190 nan 0.000 0.488 446 R N 0.000 120.552 120.500 0.087 0.000 2.786 446 R HA 0.000 4.357 4.340 0.029 0.000 0.208 446 R CA 0.000 56.143 56.100 0.071 0.000 0.921 446 R CB 0.000 30.375 30.300 0.125 0.000 0.687 446 R HN 0.000 nan 8.270 nan 0.000 0.535