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 3gpj_1_W DATA FIRST_RESID -8 DATA SEQUENCE SDPSSINGXG IVVAMTGKSC KAIACDLRLG SQSLGVSNKF EKIFHXYGHV DATA SEQUENCE FLGITGLATD VTTLNEMFRY KTNLYKLKEE RAIEPETFTQ LVSSSLYERR DATA SEQUENCE FGPYFVGPVV AGINGKPFIA GFDLIGCIDE ADFIVSGTAS DQLFGMCESL DATA SEQUENCE YEPNLEPEDL FETISQALLN AADRDALSGW GAVVYIIKXK DEVVKRYLKM DATA SEQUENCE RQD 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 -8 S HA 0.000 nan 4.470 nan 0.000 0.327 -8 S C 0.000 174.526 174.600 -0.124 0.000 1.055 -8 S CA 0.000 58.148 58.200 -0.087 0.000 1.107 -8 S CB 0.000 63.163 63.200 -0.061 0.000 0.593 -7 D N 4.030 124.366 120.400 -0.106 0.000 2.344 -7 D HA 0.352 4.992 4.640 0.000 0.000 0.253 -7 D C -1.936 174.266 176.300 -0.164 0.000 1.255 -7 D CA -1.853 52.072 54.000 -0.126 0.000 0.894 -7 D CB 1.266 42.026 40.800 -0.067 0.000 1.067 -7 D HN -0.063 nan 8.370 nan 0.000 0.492 -6 P HA -0.138 nan 4.420 nan 0.000 0.216 -6 P C 1.094 178.323 177.300 -0.119 0.000 1.157 -6 P CA 1.061 63.962 63.100 -0.331 0.000 0.880 -6 P CB 0.197 31.349 31.700 -0.913 0.000 0.791 -5 S N -1.340 114.330 115.700 -0.049 0.000 2.584 -5 S HA -0.013 4.457 4.470 0.000 0.000 0.240 -5 S C 1.012 175.620 174.600 0.015 0.000 0.975 -5 S CA 0.897 59.126 58.200 0.049 0.000 0.949 -5 S CB -0.680 62.578 63.200 0.097 0.000 0.761 -5 S HN 0.098 nan 8.310 nan 0.000 0.536 -4 S N 0.077 115.762 115.700 -0.026 0.000 2.902 -4 S HA 0.424 4.894 4.470 0.000 0.000 0.250 -4 S C 0.763 175.333 174.600 -0.050 0.000 1.046 -4 S CA -0.395 57.786 58.200 -0.030 0.000 1.069 -4 S CB 0.171 63.353 63.200 -0.029 0.000 0.967 -4 S HN 0.356 nan 8.310 nan 0.000 0.530 -3 I N 0.791 121.328 120.570 -0.055 0.000 3.039 -3 I HA 0.106 4.276 4.170 0.000 0.000 0.270 -3 I C 1.630 177.700 176.117 -0.078 0.000 1.150 -3 I CA 0.746 62.005 61.300 -0.068 0.000 1.448 -3 I CB 0.084 38.042 38.000 -0.070 0.000 1.197 -3 I HN 0.271 nan 8.210 nan 0.000 0.450 -2 N N 0.006 118.662 118.700 -0.074 0.000 2.482 -2 N HA 0.227 4.967 4.740 0.000 0.000 0.179 -2 N C 0.717 176.171 175.510 -0.094 0.000 1.039 -2 N CA 0.526 53.512 53.050 -0.107 0.000 0.884 -2 N CB 0.673 39.082 38.487 -0.131 0.000 1.113 -2 N HN 0.328 nan 8.380 nan 0.000 0.440 2 I N -2.493 118.115 120.570 0.063 0.000 3.004 2 I HA 0.889 5.059 4.170 0.000 0.000 0.305 2 I C -1.288 174.852 176.117 0.038 0.000 1.312 2 I CA -1.407 59.915 61.300 0.037 0.000 0.992 2 I CB 2.119 40.121 38.000 0.003 0.000 1.282 2 I HN 0.495 nan 8.210 nan 0.000 0.449 3 V N 3.347 123.275 119.914 0.023 0.000 2.971 3 V HA 0.763 4.883 4.120 0.000 0.000 0.309 3 V C -1.121 174.967 176.094 -0.011 0.000 1.130 3 V CA -0.713 61.603 62.300 0.026 0.000 0.964 3 V CB 2.478 34.342 31.823 0.069 0.000 1.029 3 V HN 0.698 nan 8.190 nan 0.000 0.427 4 V N 2.623 122.530 119.914 -0.012 0.000 2.817 4 V HA 0.933 5.053 4.120 0.000 0.000 0.303 4 V C -0.701 175.389 176.094 -0.008 0.000 1.151 4 V CA 0.227 62.507 62.300 -0.033 0.000 0.929 4 V CB 1.881 33.662 31.823 -0.070 0.000 1.030 4 V HN 1.414 nan 8.190 nan 0.000 0.427 5 A N 7.298 130.117 122.820 -0.001 0.000 2.356 5 A HA 1.019 5.339 4.320 0.000 0.000 0.323 5 A C -0.734 176.866 177.584 0.027 0.000 1.119 5 A CA -0.758 51.284 52.037 0.008 0.000 0.790 5 A CB 1.988 20.984 19.000 -0.007 0.000 1.273 5 A HN 1.043 nan 8.150 nan 0.000 0.452 6 M N 1.204 120.830 119.600 0.043 0.000 2.421 6 M HA 0.388 4.868 4.480 0.000 0.000 0.287 6 M C -0.381 175.985 176.300 0.109 0.000 1.183 6 M CA -0.359 54.999 55.300 0.096 0.000 0.916 6 M CB 2.799 35.493 32.600 0.158 0.000 1.701 6 M HN 0.918 nan 8.290 nan 0.000 0.470 7 T N -0.148 114.496 114.554 0.150 0.000 2.929 7 T HA 0.912 5.262 4.350 0.000 0.000 0.284 7 T C -0.003 174.834 174.700 0.229 0.000 1.014 7 T CA -0.412 61.777 62.100 0.148 0.000 1.051 7 T CB 1.856 70.783 68.868 0.098 0.000 1.028 7 T HN 0.799 nan 8.240 nan 0.000 0.485 8 G N 0.729 109.613 108.800 0.140 0.000 3.183 8 G HA2 0.550 4.510 3.960 0.000 0.000 0.247 8 G HA3 0.550 4.510 3.960 0.000 0.000 0.247 8 G C -1.203 173.740 174.900 0.073 0.000 1.211 8 G CA -0.993 44.168 45.100 0.102 0.000 0.835 8 G HN 0.751 nan 8.290 nan 0.000 0.604 9 K N 0.986 121.414 120.400 0.047 0.000 2.273 9 K HA 0.383 4.703 4.320 0.000 0.000 0.287 9 K C 1.462 178.086 176.600 0.040 0.000 1.089 9 K CA 0.799 57.109 56.287 0.038 0.000 0.909 9 K CB 0.340 32.854 32.500 0.023 0.000 1.123 9 K HN 0.801 nan 8.250 nan 0.000 0.473 10 S N 2.395 118.110 115.700 0.026 0.000 2.600 10 S HA -0.438 4.032 4.470 0.000 0.000 0.462 10 S C 1.744 176.366 174.600 0.037 0.000 1.124 10 S CA 2.208 60.426 58.200 0.030 0.000 2.567 10 S CB -2.076 61.145 63.200 0.035 0.000 1.938 10 S HN 1.013 nan 8.310 nan 0.000 0.503 11 C N 3.162 122.496 119.300 0.056 0.000 2.673 11 C HA 0.549 5.009 4.460 0.000 0.000 0.274 11 C C 0.961 175.987 174.990 0.061 0.000 1.276 11 C CA -0.575 58.474 59.018 0.052 0.000 1.701 11 C CB -1.827 25.938 27.740 0.042 0.000 1.836 11 C HN 0.761 nan 8.230 nan 0.000 0.596 12 K N 2.269 122.520 120.400 -0.248 0.000 2.250 12 K HA 0.472 4.792 4.320 0.000 0.000 0.277 12 K C 0.616 177.113 176.600 -0.172 0.000 1.091 12 K CA 0.717 56.905 56.287 -0.166 0.000 1.046 12 K CB -0.380 32.068 32.500 -0.086 0.000 0.982 12 K HN 0.818 nan 8.250 nan 0.000 0.429 13 A N 3.195 126.028 122.820 0.021 0.000 2.767 13 A HA -0.194 4.126 4.320 0.000 0.000 0.612 13 A C -0.318 177.269 177.584 0.004 0.000 1.827 13 A CA 0.497 52.540 52.037 0.010 0.000 2.094 13 A CB -0.653 18.378 19.000 0.052 0.000 2.079 13 A HN 0.971 nan 8.150 nan 0.000 0.585 14 I N 0.802 121.373 120.570 0.003 0.000 2.656 14 I HA 0.733 4.903 4.170 0.000 0.000 0.292 14 I C -0.012 176.147 176.117 0.070 0.000 1.144 14 I CA 0.057 61.373 61.300 0.026 0.000 1.038 14 I CB 1.861 39.872 38.000 0.017 0.000 1.244 14 I HN 1.777 nan 8.210 nan 0.000 0.420 15 A N 5.799 128.642 122.820 0.038 0.000 2.556 15 A HA 0.923 5.243 4.320 0.000 0.000 0.294 15 A C -1.114 176.475 177.584 0.008 0.000 1.091 15 A CA -0.406 51.638 52.037 0.012 0.000 0.704 15 A CB 1.387 20.360 19.000 -0.044 0.000 1.300 15 A HN 1.086 nan 8.150 nan 0.000 0.406 16 C N 0.123 119.416 119.300 -0.011 0.000 3.291 16 C HA 0.892 5.352 4.460 0.000 0.000 0.316 16 C C -0.675 174.313 174.990 -0.004 0.000 1.391 16 C CA -0.368 58.653 59.018 0.005 0.000 1.394 16 C CB 1.185 28.939 27.740 0.024 0.000 1.744 16 C HN 1.047 nan 8.230 nan 0.000 0.461 17 D N 0.393 120.814 120.400 0.037 0.000 2.511 17 D HA 0.437 5.077 4.640 0.000 0.000 0.276 17 D C 0.216 176.577 176.300 0.102 0.000 1.220 17 D CA -0.786 53.253 54.000 0.064 0.000 1.077 17 D CB 0.508 41.358 40.800 0.083 0.000 1.126 17 D HN 0.683 nan 8.370 nan 0.000 0.583 18 L N -1.796 119.525 121.223 0.164 0.000 3.135 18 L HA 0.264 4.604 4.340 0.000 0.000 0.279 18 L C 0.995 178.053 176.870 0.313 0.000 1.200 18 L CA -0.516 54.456 54.840 0.220 0.000 1.016 18 L CB 0.191 42.372 42.059 0.203 0.000 1.391 18 L HN 0.197 nan 8.230 nan 0.000 0.588 19 R N 2.047 122.710 120.500 0.271 0.000 2.490 19 R HA 0.398 4.738 4.340 0.000 0.000 0.280 19 R C -0.986 175.383 176.300 0.115 0.000 1.077 19 R CA -0.099 56.129 56.100 0.212 0.000 1.065 19 R CB 0.895 31.222 30.300 0.046 0.000 1.003 19 R HN -0.028 nan 8.270 nan 0.000 0.470 20 L N 4.136 125.364 121.223 0.009 0.000 2.568 20 L HA 0.539 4.879 4.340 0.000 0.000 0.262 20 L C -1.417 175.343 176.870 -0.183 0.000 0.980 20 L CA 0.012 54.753 54.840 -0.165 0.000 0.882 20 L CB 1.111 43.000 42.059 -0.283 0.000 1.198 20 L HN 0.884 nan 8.230 nan 0.000 0.425 21 G N 1.547 110.217 108.800 -0.217 0.000 2.730 21 G HA2 0.517 4.477 3.960 0.000 0.000 0.289 21 G HA3 0.517 4.477 3.960 0.000 0.000 0.289 21 G C -1.502 173.299 174.900 -0.164 0.000 1.341 21 G CA -0.541 44.427 45.100 -0.220 0.000 0.932 21 G HN 0.453 nan 8.290 nan 0.000 0.481 22 S N 0.390 116.009 115.700 -0.135 0.000 2.532 22 S HA 0.479 4.949 4.470 0.000 0.000 0.318 22 S C 0.454 174.997 174.600 -0.095 0.000 1.083 22 S CA -0.269 57.871 58.200 -0.100 0.000 1.131 22 S CB -0.228 62.928 63.200 -0.074 0.000 0.973 22 S HN 0.700 nan 8.310 nan 0.000 0.468 23 Q N 1.780 121.525 119.800 -0.092 0.000 1.555 23 Q HA -0.240 4.100 4.340 0.000 0.000 0.344 23 Q C 1.571 177.511 176.000 -0.100 0.000 0.887 23 Q CA 1.860 57.614 55.803 -0.082 0.000 0.829 23 Q CB -2.329 26.370 28.738 -0.065 0.000 3.625 23 Q HN 0.909 nan 8.270 nan 0.000 0.622 24 S N 0.644 116.292 115.700 -0.087 0.000 2.387 24 S HA 0.010 4.480 4.470 0.000 0.000 0.226 24 S C 1.121 175.644 174.600 -0.127 0.000 1.026 24 S CA 0.890 59.032 58.200 -0.097 0.000 0.972 24 S CB -0.164 62.998 63.200 -0.065 0.000 0.814 24 S HN 0.370 nan 8.310 nan 0.000 0.477 25 L N 3.431 124.589 121.223 -0.108 0.000 2.534 25 L HA 0.476 4.816 4.340 0.000 0.000 0.271 25 L C 0.600 177.351 176.870 -0.197 0.000 1.178 25 L CA 0.022 54.796 54.840 -0.111 0.000 0.907 25 L CB -0.222 41.799 42.059 -0.065 0.000 1.164 25 L HN 0.266 nan 8.230 nan 0.000 0.482 26 G N 4.224 112.852 108.800 -0.287 0.000 2.390 26 G HA2 0.469 4.429 3.960 0.000 0.000 0.270 26 G HA3 0.469 4.429 3.960 0.000 0.000 0.270 26 G C 0.336 175.106 174.900 -0.217 0.000 1.211 26 G CA -0.290 44.440 45.100 -0.618 0.000 0.842 26 G HN 0.624 nan 8.290 nan 0.000 0.519 27 V N 1.299 121.138 119.914 -0.125 0.000 2.996 27 V HA 0.269 4.389 4.120 0.000 0.000 0.235 27 V C 1.100 177.354 176.094 0.266 0.000 1.205 27 V CA 1.051 63.405 62.300 0.090 0.000 1.225 27 V CB 0.772 32.598 31.823 0.005 0.000 0.995 27 V HN 0.650 nan 8.190 nan 0.000 0.484 28 S N 0.920 116.795 115.700 0.292 0.000 2.538 28 S HA 0.370 4.840 4.470 0.000 0.000 0.288 28 S C 0.032 174.944 174.600 0.520 0.000 1.108 28 S CA -0.529 57.886 58.200 0.357 0.000 0.971 28 S CB 1.186 64.534 63.200 0.246 0.000 1.041 28 S HN 0.630 nan 8.310 nan 0.000 0.483 29 N N 2.594 121.541 118.700 0.412 0.000 2.273 29 N HA 0.255 4.995 4.740 0.000 0.000 0.231 29 N C 0.090 175.736 175.510 0.228 0.000 1.134 29 N CA -0.483 52.772 53.050 0.341 0.000 0.856 29 N CB 0.281 38.700 38.487 -0.113 0.000 1.068 29 N HN 0.401 nan 8.380 nan 0.000 0.510 30 K N 0.278 120.831 120.400 0.254 0.000 2.564 30 K HA 0.104 4.424 4.320 0.000 0.000 0.201 30 K C -0.950 175.794 176.600 0.240 0.000 1.086 30 K CA -0.445 55.970 56.287 0.213 0.000 1.062 30 K CB 0.406 33.000 32.500 0.156 0.000 0.849 30 K HN 0.057 nan 8.250 nan 0.000 0.529 31 F N 4.121 124.149 119.950 0.130 0.000 2.509 31 F HA 0.092 4.620 4.527 0.000 0.000 0.350 31 F C 0.239 176.082 175.800 0.072 0.000 1.220 31 F CA -0.384 57.680 58.000 0.108 0.000 1.151 31 F CB 0.068 39.137 39.000 0.115 0.000 1.379 31 F HN -0.042 nan 8.300 nan 0.000 0.610 32 E N 5.264 125.309 120.200 -0.258 0.000 2.354 32 E HA 0.086 4.436 4.350 0.000 0.000 0.269 32 E C 0.167 176.454 176.600 -0.522 0.000 1.036 32 E CA -0.290 55.942 56.400 -0.280 0.000 0.876 32 E CB 1.054 30.609 29.700 -0.241 0.000 1.009 32 E HN 0.618 nan 8.360 nan 0.000 0.416 33 K N 1.378 121.588 120.400 -0.317 0.000 2.413 33 K HA 0.306 4.626 4.320 0.000 0.000 0.204 33 K C 0.014 176.441 176.600 -0.290 0.000 1.041 33 K CA -0.000 56.152 56.287 -0.225 0.000 1.082 33 K CB 0.531 33.075 32.500 0.072 0.000 0.871 33 K HN 0.379 nan 8.250 nan 0.000 0.535 34 I N 1.337 121.615 120.570 -0.487 0.000 2.404 34 I HA 0.388 4.558 4.170 0.000 0.000 0.293 34 I C -0.730 174.985 176.117 -0.671 0.000 0.992 34 I CA -0.916 60.203 61.300 -0.303 0.000 1.149 34 I CB 1.034 39.048 38.000 0.024 0.000 1.315 34 I HN -0.164 nan 8.210 nan 0.000 0.446 35 F N 3.351 123.268 119.950 -0.055 0.000 2.664 35 F HA 0.631 5.158 4.527 0.000 0.000 0.329 35 F C 0.038 175.510 175.800 -0.547 0.000 1.090 35 F CA -0.739 57.085 58.000 -0.294 0.000 0.978 35 F CB 1.300 40.097 39.000 -0.339 0.000 1.378 35 F HN 0.553 nan 8.300 nan 0.000 0.495 39 G N 2.088 110.869 108.800 -0.031 0.000 2.556 39 G HA2 -0.354 3.606 3.960 0.000 0.000 0.283 39 G HA3 -0.354 3.606 3.960 0.000 0.000 0.283 39 G C 0.528 175.418 174.900 -0.017 0.000 1.177 39 G CA 0.612 45.729 45.100 0.029 0.000 0.978 39 G HN 1.320 nan 8.290 nan 0.000 0.554 40 H N 0.139 119.161 119.070 -0.080 0.000 2.517 40 H HA 0.530 5.086 4.556 0.000 0.000 0.282 40 H C 0.481 175.797 175.328 -0.021 0.000 1.023 40 H CA 0.575 56.596 56.048 -0.044 0.000 1.169 40 H CB -0.477 29.298 29.762 0.022 0.000 1.454 40 H HN 0.442 nan 8.280 nan 0.000 0.556 41 V N 2.041 121.676 119.914 -0.464 0.000 2.427 41 V HA 0.236 4.356 4.120 0.000 0.000 0.286 41 V C -0.580 175.319 176.094 -0.326 0.000 1.034 41 V CA -0.537 61.561 62.300 -0.336 0.000 0.893 41 V CB 1.056 32.584 31.823 -0.493 0.000 0.982 41 V HN 0.072 nan 8.190 nan 0.000 0.452 42 F N 4.940 124.833 119.950 -0.096 0.000 2.450 42 F HA 0.726 5.254 4.527 0.000 0.000 0.332 42 F C -0.184 175.665 175.800 0.081 0.000 1.093 42 F CA -0.736 57.222 58.000 -0.070 0.000 1.003 42 F CB 1.810 40.734 39.000 -0.127 0.000 1.151 42 F HN 0.292 nan 8.300 nan 0.000 0.474 43 L N 2.369 123.764 121.223 0.287 0.000 2.439 43 L HA 0.802 5.142 4.340 0.000 0.000 0.270 43 L C -0.567 176.550 176.870 0.411 0.000 0.972 43 L CA -0.126 54.965 54.840 0.420 0.000 0.836 43 L CB 1.687 44.116 42.059 0.618 0.000 1.255 43 L HN 0.600 nan 8.230 nan 0.000 0.404 44 G N 5.668 114.668 108.800 0.332 0.000 2.379 44 G HA2 0.669 4.629 3.960 0.000 0.000 0.327 44 G HA3 0.669 4.629 3.960 0.000 0.000 0.327 44 G C -1.012 174.078 174.900 0.316 0.000 1.145 44 G CA -0.458 44.808 45.100 0.276 0.000 0.905 44 G HN 0.579 nan 8.290 nan 0.000 0.466 45 I N 2.063 122.842 120.570 0.348 0.000 2.439 45 I HA 0.313 4.483 4.170 0.000 0.000 0.285 45 I C 0.329 176.611 176.117 0.275 0.000 1.021 45 I CA -0.743 60.750 61.300 0.321 0.000 1.091 45 I CB 2.223 40.436 38.000 0.355 0.000 1.242 45 I HN 0.563 nan 8.210 nan 0.000 0.439 46 T N 1.940 116.626 114.554 0.220 0.000 2.943 46 T HA 0.938 5.288 4.350 0.000 0.000 0.284 46 T C 0.247 175.061 174.700 0.190 0.000 1.015 46 T CA -0.021 62.195 62.100 0.193 0.000 1.042 46 T CB 2.177 71.126 68.868 0.137 0.000 1.055 46 T HN 1.099 nan 8.240 nan 0.000 0.500 47 G N 0.844 109.748 108.800 0.173 0.000 2.265 47 G HA2 0.193 4.153 3.960 0.000 0.000 0.246 47 G HA3 0.193 4.153 3.960 0.000 0.000 0.246 47 G C -1.153 173.840 174.900 0.157 0.000 1.299 47 G CA -0.554 44.648 45.100 0.170 0.000 1.117 47 G HN 1.140 nan 8.290 nan 0.000 0.485 48 L N 2.068 123.403 121.223 0.186 0.000 2.530 48 L HA 0.601 4.941 4.340 0.000 0.000 0.273 48 L C 2.106 179.064 176.870 0.147 0.000 1.141 48 L CA 1.421 56.349 54.840 0.147 0.000 0.905 48 L CB 0.371 42.561 42.059 0.218 0.000 1.202 48 L HN 1.715 nan 8.230 nan 0.000 0.473 49 A N 3.655 126.517 122.820 0.069 0.000 1.915 49 A HA -0.303 4.017 4.320 0.000 0.000 0.220 49 A C 2.165 179.865 177.584 0.194 0.000 1.198 49 A CA 2.538 54.631 52.037 0.094 0.000 0.647 49 A CB -1.115 17.711 19.000 -0.289 0.000 0.825 49 A HN 0.864 nan 8.150 nan 0.000 0.456 50 T N -1.106 113.520 114.554 0.119 0.000 2.720 50 T HA -0.179 4.171 4.350 0.000 0.000 0.268 50 T C 1.567 176.338 174.700 0.119 0.000 1.037 50 T CA 2.040 64.211 62.100 0.120 0.000 1.144 50 T CB -0.560 68.364 68.868 0.094 0.000 0.864 50 T HN 0.498 nan 8.240 nan 0.000 0.444 51 D N 0.232 120.717 120.400 0.142 0.000 2.183 51 D HA -0.005 4.635 4.640 0.000 0.000 0.203 51 D C 2.249 178.563 176.300 0.023 0.000 0.969 51 D CA 0.570 54.630 54.000 0.100 0.000 0.842 51 D CB -0.467 40.452 40.800 0.198 0.000 0.957 51 D HN 0.290 nan 8.370 nan 0.000 0.484 52 V N 0.932 120.930 119.914 0.141 0.000 2.255 52 V HA -0.272 3.848 4.120 0.000 0.000 0.247 52 V C 2.459 178.600 176.094 0.079 0.000 1.051 52 V CA 2.066 64.475 62.300 0.183 0.000 1.018 52 V CB -0.846 31.216 31.823 0.398 0.000 0.641 52 V HN 0.241 nan 8.190 nan 0.000 0.445 53 T N -0.577 114.070 114.554 0.155 0.000 2.607 53 T HA -0.259 4.091 4.350 0.000 0.000 0.267 53 T C 1.932 176.575 174.700 -0.095 0.000 1.049 53 T CA 2.330 64.470 62.100 0.067 0.000 1.162 53 T CB -0.564 68.395 68.868 0.152 0.000 0.863 53 T HN 0.542 nan 8.240 nan 0.000 0.424 54 T N 2.451 116.948 114.554 -0.095 0.000 2.597 54 T HA -0.074 4.276 4.350 0.000 0.000 0.267 54 T C 1.977 176.449 174.700 -0.381 0.000 1.053 54 T CA 1.186 63.167 62.100 -0.198 0.000 1.165 54 T CB -0.671 68.094 68.868 -0.171 0.000 0.863 54 T HN 0.232 nan 8.240 nan 0.000 0.427 55 L N 1.242 122.174 121.223 -0.486 0.000 2.129 55 L HA -0.190 4.150 4.340 0.000 0.000 0.212 55 L C 2.566 179.099 176.870 -0.561 0.000 1.087 55 L CA 1.354 55.781 54.840 -0.687 0.000 0.757 55 L CB -0.617 41.133 42.059 -0.515 0.000 0.896 55 L HN 0.353 nan 8.230 nan 0.000 0.434 56 N N 0.391 118.847 118.700 -0.407 0.000 2.109 56 N HA -0.198 4.542 4.740 0.000 0.000 0.188 56 N C 1.682 177.059 175.510 -0.221 0.000 1.034 56 N CA 1.533 54.342 53.050 -0.402 0.000 0.846 56 N CB -0.050 37.797 38.487 -1.066 0.000 1.010 56 N HN 0.248 nan 8.380 nan 0.000 0.425 57 E N -0.088 119.975 120.200 -0.228 0.000 2.130 57 E HA -0.263 4.087 4.350 0.000 0.000 0.196 57 E C 1.961 178.474 176.600 -0.145 0.000 0.998 57 E CA 1.363 57.688 56.400 -0.125 0.000 0.806 57 E CB -0.243 29.393 29.700 -0.106 0.000 0.738 57 E HN 0.541 nan 8.360 nan 0.000 0.459 58 M N 0.128 119.532 119.600 -0.328 0.000 2.077 58 M HA -0.163 4.317 4.480 0.000 0.000 0.261 58 M C 1.819 177.936 176.300 -0.304 0.000 1.070 58 M CA 1.700 56.742 55.300 -0.431 0.000 1.125 58 M CB -0.135 32.031 32.600 -0.724 0.000 1.339 58 M HN 0.062 nan 8.290 nan 0.000 0.409 59 F N -0.093 119.716 119.950 -0.235 0.000 2.269 59 F HA -0.167 4.360 4.527 -0.000 0.000 0.301 59 F C 2.686 178.189 175.800 -0.496 0.000 1.082 59 F CA 0.932 58.716 58.000 -0.360 0.000 1.360 59 F CB -0.421 38.320 39.000 -0.432 0.000 1.041 59 F HN 0.251 nan 8.300 nan 0.000 0.512 60 R N -0.013 120.431 120.500 -0.094 0.000 2.075 60 R HA -0.254 4.086 4.340 0.000 0.000 0.230 60 R C 2.325 178.673 176.300 0.079 0.000 1.140 60 R CA 1.971 58.107 56.100 0.061 0.000 0.928 60 R CB -1.011 29.387 30.300 0.164 0.000 0.834 60 R HN 0.255 nan 8.270 nan 0.000 0.429 61 Y N 1.708 121.981 120.300 -0.046 0.000 2.062 61 Y HA -0.359 4.191 4.550 0.000 0.000 0.273 61 Y C 1.930 177.822 175.900 -0.013 0.000 1.206 61 Y CA 2.353 60.434 58.100 -0.032 0.000 1.125 61 Y CB -0.245 38.182 38.460 -0.054 0.000 0.951 61 Y HN 0.093 nan 8.280 nan 0.000 0.501 62 K N -0.915 119.710 120.400 0.374 0.000 2.002 62 K HA -0.161 4.159 4.320 0.000 0.000 0.209 62 K C 2.131 178.828 176.600 0.161 0.000 1.048 62 K CA 2.307 58.763 56.287 0.281 0.000 0.930 62 K CB -0.594 32.039 32.500 0.222 0.000 0.714 62 K HN 0.579 nan 8.250 nan 0.000 0.438 63 T N 0.060 114.646 114.554 0.052 0.000 2.803 63 T HA -0.128 4.222 4.350 0.000 0.000 0.269 63 T C 1.661 176.411 174.700 0.084 0.000 1.052 63 T CA 1.311 63.409 62.100 -0.004 0.000 1.136 63 T CB -0.284 68.475 68.868 -0.182 0.000 0.864 63 T HN 0.059 nan 8.240 nan 0.000 0.467 64 N N 1.799 120.529 118.700 0.050 0.000 2.039 64 N HA 0.066 4.806 4.740 0.000 0.000 0.193 64 N C 1.976 177.501 175.510 0.025 0.000 1.044 64 N CA 1.212 54.277 53.050 0.026 0.000 0.847 64 N CB -0.703 37.766 38.487 -0.030 0.000 1.030 64 N HN 0.368 nan 8.380 nan 0.000 0.422 65 L N -0.124 121.091 121.223 -0.013 0.000 2.042 65 L HA -0.227 4.113 4.340 0.000 0.000 0.210 65 L C 2.336 179.243 176.870 0.061 0.000 1.076 65 L CA 1.274 56.104 54.840 -0.017 0.000 0.749 65 L CB -0.618 41.416 42.059 -0.041 0.000 0.893 65 L HN 0.208 nan 8.230 nan 0.000 0.432 66 Y N 1.094 121.391 120.300 -0.005 0.000 2.165 66 Y HA -0.335 4.215 4.550 0.000 0.000 0.286 66 Y C 2.711 178.612 175.900 0.001 0.000 1.155 66 Y CA 2.015 60.120 58.100 0.007 0.000 1.164 66 Y CB -0.131 38.342 38.460 0.021 0.000 0.978 66 Y HN 0.028 nan 8.280 nan 0.000 0.513 67 K N -0.017 120.506 120.400 0.206 0.000 2.057 67 K HA -0.128 4.192 4.320 0.000 0.000 0.206 67 K C 2.036 178.634 176.600 -0.004 0.000 1.050 67 K CA 1.475 57.829 56.287 0.112 0.000 0.935 67 K CB -0.278 32.294 32.500 0.121 0.000 0.715 67 K HN 0.408 nan 8.250 nan 0.000 0.439 68 L N 0.753 121.969 121.223 -0.011 0.000 2.042 68 L HA -0.231 4.109 4.340 0.000 0.000 0.210 68 L C 2.358 179.190 176.870 -0.064 0.000 1.076 68 L CA 1.611 56.430 54.840 -0.035 0.000 0.749 68 L CB -0.314 41.722 42.059 -0.038 0.000 0.893 68 L HN 0.164 nan 8.230 nan 0.000 0.432 69 K N -0.625 119.717 120.400 -0.097 0.000 2.044 69 K HA -0.068 4.252 4.320 0.000 0.000 0.204 69 K C 2.005 178.498 176.600 -0.177 0.000 1.049 69 K CA 0.746 56.958 56.287 -0.125 0.000 0.945 69 K CB 0.038 32.463 32.500 -0.125 0.000 0.724 69 K HN 0.180 nan 8.250 nan 0.000 0.440 70 E N 0.968 120.986 120.200 -0.304 0.000 2.285 70 E HA -0.097 4.253 4.350 0.000 0.000 0.194 70 E C -0.314 176.187 176.600 -0.165 0.000 0.997 70 E CA 0.429 56.631 56.400 -0.330 0.000 0.845 70 E CB 0.124 29.404 29.700 -0.700 0.000 0.782 70 E HN 0.260 nan 8.360 nan 0.000 0.491 71 E N 0.455 120.589 120.200 -0.111 0.000 2.340 71 E HA -0.234 4.116 4.350 0.000 0.000 0.240 71 E C -0.098 176.495 176.600 -0.013 0.000 1.154 71 E CA 0.626 56.998 56.400 -0.046 0.000 0.717 71 E CB -1.248 28.427 29.700 -0.043 0.000 1.250 71 E HN 0.348 nan 8.360 nan 0.000 0.386 72 R N -2.297 118.215 120.500 0.020 0.000 2.765 72 R HA 0.705 5.045 4.340 0.000 0.000 0.277 72 R C -1.439 174.969 176.300 0.179 0.000 1.028 72 R CA -0.458 55.690 56.100 0.080 0.000 0.860 72 R CB 0.722 31.067 30.300 0.076 0.000 1.270 72 R HN 0.081 nan 8.270 nan 0.000 0.484 73 A N 1.979 124.913 122.820 0.190 0.000 2.354 73 A HA 0.452 4.772 4.320 0.000 0.000 0.269 73 A C 0.154 177.892 177.584 0.258 0.000 1.109 73 A CA -0.779 51.393 52.037 0.225 0.000 0.800 73 A CB 0.369 19.510 19.000 0.234 0.000 1.045 73 A HN 0.687 nan 8.150 nan 0.000 0.489 74 I N 1.076 121.690 120.570 0.074 0.000 2.754 74 I HA 0.125 4.295 4.170 0.000 0.000 0.285 74 I C 0.180 176.216 176.117 -0.134 0.000 1.166 74 I CA -0.067 61.113 61.300 -0.199 0.000 1.417 74 I CB 0.533 38.085 38.000 -0.747 0.000 1.382 74 I HN 0.618 nan 8.210 nan 0.000 0.588 75 E N 7.256 127.409 120.200 -0.079 0.000 2.280 75 E HA 0.259 4.609 4.350 0.000 0.000 0.264 75 E C -1.933 174.577 176.600 -0.149 0.000 1.064 75 E CA -1.882 54.479 56.400 -0.064 0.000 0.900 75 E CB 0.727 30.432 29.700 0.008 0.000 1.123 75 E HN 0.412 nan 8.360 nan 0.000 0.418 76 P HA -0.160 nan 4.420 nan 0.000 0.214 76 P C 0.747 177.834 177.300 -0.355 0.000 1.163 76 P CA 1.451 64.460 63.100 -0.152 0.000 0.883 76 P CB 0.353 31.999 31.700 -0.090 0.000 0.788 77 E N -0.919 118.879 120.200 -0.671 0.000 2.070 77 E HA -0.164 4.186 4.350 0.000 0.000 0.197 77 E C 1.995 178.459 176.600 -0.226 0.000 1.004 77 E CA 2.037 58.063 56.400 -0.624 0.000 0.805 77 E CB -1.394 28.034 29.700 -0.453 0.000 0.744 77 E HN 0.264 nan 8.360 nan 0.000 0.451 78 T N 0.578 115.045 114.554 -0.144 0.000 2.701 78 T HA -0.150 4.200 4.350 0.000 0.000 0.263 78 T C 1.557 176.212 174.700 -0.075 0.000 1.040 78 T CA 1.155 63.208 62.100 -0.078 0.000 1.147 78 T CB -0.579 68.254 68.868 -0.057 0.000 0.865 78 T HN 0.125 nan 8.240 nan 0.000 0.426 79 F N 2.265 122.064 119.950 -0.252 0.000 2.115 79 F HA -0.225 4.302 4.527 0.000 0.000 0.300 79 F C 2.467 178.144 175.800 -0.206 0.000 1.092 79 F CA 1.511 59.341 58.000 -0.284 0.000 1.245 79 F CB -1.156 37.682 39.000 -0.269 0.000 0.995 79 F HN 0.090 nan 8.300 nan 0.000 0.481 80 T N 0.457 114.982 114.554 -0.049 0.000 2.665 80 T HA -0.258 4.092 4.350 0.000 0.000 0.268 80 T C 1.907 176.566 174.700 -0.070 0.000 1.035 80 T CA 1.771 63.930 62.100 0.098 0.000 1.151 80 T CB -0.280 68.800 68.868 0.354 0.000 0.862 80 T HN 0.290 nan 8.240 nan 0.000 0.438 81 Q N 0.316 120.076 119.800 -0.068 0.000 2.096 81 Q HA -0.053 4.287 4.340 0.000 0.000 0.204 81 Q C 2.433 178.330 176.000 -0.172 0.000 0.982 81 Q CA 1.039 56.795 55.803 -0.078 0.000 0.850 81 Q CB -0.834 27.876 28.738 -0.047 0.000 0.901 81 Q HN 0.409 nan 8.270 nan 0.000 0.422 82 L N 0.224 121.293 121.223 -0.257 0.000 2.017 82 L HA -0.135 4.205 4.340 0.000 0.000 0.208 82 L C 2.250 178.889 176.870 -0.385 0.000 1.073 82 L CA 1.469 56.145 54.840 -0.272 0.000 0.745 82 L CB -0.826 41.059 42.059 -0.291 0.000 0.894 82 L HN -0.045 nan 8.230 nan 0.000 0.432 83 V N -0.811 118.623 119.914 -0.800 0.000 2.287 83 V HA -0.310 3.810 4.120 0.000 0.000 0.248 83 V C 2.789 178.540 176.094 -0.572 0.000 1.053 83 V CA 1.914 63.669 62.300 -0.908 0.000 1.027 83 V CB -0.926 29.998 31.823 -1.499 0.000 0.646 83 V HN 0.680 nan 8.190 nan 0.000 0.447 84 S N 0.661 116.045 115.700 -0.527 0.000 2.351 84 S HA -0.243 4.227 4.470 0.000 0.000 0.220 84 S C 2.334 176.876 174.600 -0.097 0.000 1.035 84 S CA 2.471 60.522 58.200 -0.250 0.000 1.031 84 S CB -0.521 62.656 63.200 -0.038 0.000 0.928 84 S HN 0.828 nan 8.310 nan 0.000 0.433 85 S N 0.585 116.234 115.700 -0.085 0.000 2.399 85 S HA -0.052 4.418 4.470 0.000 0.000 0.231 85 S C 2.056 176.661 174.600 0.008 0.000 1.022 85 S CA 1.513 59.698 58.200 -0.025 0.000 0.983 85 S CB -0.898 62.279 63.200 -0.039 0.000 0.803 85 S HN 0.476 nan 8.310 nan 0.000 0.480 86 S N 2.140 117.830 115.700 -0.018 0.000 2.370 86 S HA 0.058 4.528 4.470 0.000 0.000 0.226 86 S C 1.797 176.420 174.600 0.039 0.000 1.033 86 S CA 1.543 59.756 58.200 0.021 0.000 1.011 86 S CB -0.554 62.711 63.200 0.107 0.000 0.852 86 S HN 0.493 nan 8.310 nan 0.000 0.457 87 L N -0.721 120.517 121.223 0.025 0.000 2.023 87 L HA -0.053 4.287 4.340 0.000 0.000 0.205 87 L C 2.232 179.104 176.870 0.003 0.000 1.073 87 L CA 1.424 56.291 54.840 0.045 0.000 0.745 87 L CB -0.639 41.425 42.059 0.007 0.000 0.900 87 L HN 0.291 nan 8.230 nan 0.000 0.435 88 Y N 0.990 121.237 120.300 -0.089 0.000 2.465 88 Y HA -0.304 4.246 4.550 0.000 0.000 0.289 88 Y C 2.546 178.362 175.900 -0.139 0.000 1.150 88 Y CA 1.611 59.639 58.100 -0.121 0.000 1.293 88 Y CB -0.064 38.339 38.460 -0.096 0.000 0.977 88 Y HN 0.269 nan 8.280 nan 0.000 0.556 89 E N -0.030 120.195 120.200 0.041 0.000 2.268 89 E HA -0.155 4.195 4.350 0.000 0.000 0.195 89 E C 0.989 177.514 176.600 -0.126 0.000 0.995 89 E CA 0.594 56.989 56.400 -0.008 0.000 0.836 89 E CB 0.115 29.818 29.700 0.006 0.000 0.763 89 E HN 0.238 nan 8.360 nan 0.000 0.491 90 R N 0.478 120.854 120.500 -0.206 0.000 2.694 90 R HA 0.117 4.457 4.340 0.000 0.000 0.334 90 R C 1.206 177.262 176.300 -0.407 0.000 1.143 90 R CA -0.142 55.773 56.100 -0.308 0.000 1.073 90 R CB 0.268 30.300 30.300 -0.447 0.000 1.366 90 R HN 0.028 nan 8.270 nan 0.000 0.577 91 R N 0.765 120.925 120.500 -0.567 0.000 2.134 91 R HA -0.146 4.194 4.340 0.000 0.000 0.248 91 R C 0.434 176.226 176.300 -0.846 0.000 1.143 91 R CA 1.866 57.411 56.100 -0.925 0.000 0.957 91 R CB -0.339 29.083 30.300 -1.463 0.000 0.867 91 R HN 0.180 nan 8.270 nan 0.000 0.441 92 F N -1.158 118.660 119.950 -0.221 0.000 2.983 92 F HA 0.420 4.947 4.527 -0.000 0.000 0.307 92 F C 0.548 176.259 175.800 -0.149 0.000 1.218 92 F CA 0.108 58.015 58.000 -0.155 0.000 1.323 92 F CB 1.318 40.249 39.000 -0.114 0.000 0.989 92 F HN 0.229 nan 8.300 nan 0.000 0.509 93 G N 1.521 110.246 108.800 -0.124 0.000 4.152 93 G HA2 0.030 3.990 3.960 0.000 0.000 0.232 93 G HA3 0.030 3.990 3.960 0.000 0.000 0.232 93 G C -2.819 171.840 174.900 -0.401 0.000 3.663 93 G CA -0.660 44.335 45.100 -0.175 0.000 0.661 93 G HN -0.023 nan 8.290 nan 0.000 0.251 94 P HA 0.180 nan 4.420 nan 0.000 0.271 94 P C -0.701 176.056 177.300 -0.905 0.000 1.244 94 P CA 0.022 62.760 63.100 -0.605 0.000 0.793 94 P CB 1.010 32.457 31.700 -0.422 0.000 0.984 95 Y N -0.699 119.286 120.300 -0.525 0.000 2.299 95 Y HA 0.259 4.809 4.550 0.000 0.000 0.326 95 Y C 0.746 176.318 175.900 -0.547 0.000 1.164 95 Y CA -0.357 57.456 58.100 -0.477 0.000 1.234 95 Y CB 0.313 38.637 38.460 -0.227 0.000 1.219 95 Y HN 0.132 nan 8.280 nan 0.000 0.497 96 F N 3.503 123.542 119.950 0.149 0.000 2.605 96 F HA 0.381 4.908 4.527 0.000 0.000 0.352 96 F C 0.128 176.000 175.800 0.120 0.000 1.236 96 F CA -0.673 57.389 58.000 0.102 0.000 1.267 96 F CB -0.423 38.616 39.000 0.066 0.000 1.632 96 F HN 0.178 nan 8.300 nan 0.000 0.639 97 V N -1.060 118.972 119.914 0.196 0.000 3.160 97 V HA 1.042 5.162 4.120 0.000 0.000 0.310 97 V C -0.251 175.950 176.094 0.178 0.000 1.181 97 V CA -1.134 61.278 62.300 0.186 0.000 1.047 97 V CB 1.844 33.760 31.823 0.154 0.000 1.068 97 V HN 0.427 nan 8.190 nan 0.000 0.441 98 G N 1.364 110.276 108.800 0.188 0.000 3.329 98 G HA2 0.690 4.651 3.960 0.000 0.000 0.313 98 G HA3 0.690 4.651 3.960 0.000 0.000 0.313 98 G C -3.236 171.800 174.900 0.227 0.000 1.611 98 G CA -1.358 43.857 45.100 0.191 0.000 0.991 98 G HN 0.629 nan 8.290 nan 0.000 0.508 99 P HA 0.416 nan 4.420 nan 0.000 0.280 99 P C -0.329 177.220 177.300 0.415 0.000 1.244 99 P CA -0.430 62.911 63.100 0.401 0.000 0.784 99 P CB 2.055 33.998 31.700 0.406 0.000 0.913 100 V N 4.456 124.553 119.914 0.304 0.000 2.487 100 V HA 0.321 4.441 4.120 0.000 0.000 0.298 100 V C -0.050 176.197 176.094 0.255 0.000 1.028 100 V CA -0.679 61.725 62.300 0.175 0.000 0.860 100 V CB 2.231 34.113 31.823 0.099 0.000 0.991 100 V HN 0.221 nan 8.190 nan 0.000 0.427 101 V N 3.932 123.977 119.914 0.217 0.000 2.459 101 V HA 0.900 5.020 4.120 0.000 0.000 0.295 101 V C 0.213 176.439 176.094 0.220 0.000 1.029 101 V CA -0.263 62.232 62.300 0.326 0.000 0.874 101 V CB 1.675 33.791 31.823 0.490 0.000 0.985 101 V HN 1.036 nan 8.190 nan 0.000 0.438 102 A N 3.461 126.438 122.820 0.262 0.000 2.422 102 A HA 1.029 5.349 4.320 0.000 0.000 0.302 102 A C -0.144 177.600 177.584 0.266 0.000 1.041 102 A CA 0.066 52.224 52.037 0.202 0.000 0.708 102 A CB 2.045 21.104 19.000 0.098 0.000 1.257 102 A HN 1.467 nan 8.150 nan 0.000 0.414 103 G N -0.077 108.878 108.800 0.258 0.000 2.349 103 G HA2 0.524 4.484 3.960 0.000 0.000 0.294 103 G HA3 0.524 4.484 3.960 0.000 0.000 0.294 103 G C -1.797 173.249 174.900 0.243 0.000 1.380 103 G CA -0.584 44.664 45.100 0.247 0.000 0.811 103 G HN 0.808 nan 8.290 nan 0.000 0.519 104 I N 1.383 122.097 120.570 0.240 0.000 2.465 104 I HA 0.278 4.448 4.170 0.000 0.000 0.291 104 I C 1.043 177.299 176.117 0.231 0.000 1.014 104 I CA -0.941 60.484 61.300 0.207 0.000 1.093 104 I CB 2.022 40.117 38.000 0.158 0.000 1.267 104 I HN 0.619 nan 8.210 nan 0.000 0.431 105 N N 4.660 123.456 118.700 0.161 0.000 2.048 105 N HA -0.084 4.656 4.740 0.000 0.000 0.193 105 N C 1.603 177.169 175.510 0.093 0.000 1.061 105 N CA 2.104 55.233 53.050 0.133 0.000 0.849 105 N CB 0.070 38.596 38.487 0.065 0.000 1.044 105 N HN 0.832 nan 8.380 nan 0.000 0.429 106 G N 0.682 109.507 108.800 0.041 0.000 2.712 106 G HA2 -0.073 3.887 3.960 0.000 0.000 0.212 106 G HA3 -0.073 3.887 3.960 0.000 0.000 0.212 106 G C 0.720 175.660 174.900 0.066 0.000 1.142 106 G CA -0.200 44.928 45.100 0.046 0.000 0.789 106 G HN 0.423 nan 8.290 nan 0.000 0.535 107 K N 1.367 121.811 120.400 0.074 0.000 2.436 107 K HA 0.195 4.515 4.320 0.000 0.000 0.275 107 K C -2.620 174.059 176.600 0.132 0.000 0.999 107 K CA -1.153 55.190 56.287 0.095 0.000 0.980 107 K CB 0.745 33.303 32.500 0.096 0.000 0.919 107 K HN -0.052 nan 8.250 nan 0.000 0.484 108 P HA 0.211 nan 4.420 nan 0.000 0.282 108 P C -1.469 175.968 177.300 0.229 0.000 1.249 108 P CA -0.248 62.945 63.100 0.155 0.000 0.806 108 P CB 0.452 32.216 31.700 0.106 0.000 0.984 109 F N 3.873 123.854 119.950 0.051 0.000 2.588 109 F HA 0.631 5.158 4.527 0.000 0.000 0.314 109 F C -1.455 174.366 175.800 0.035 0.000 1.134 109 F CA -0.816 57.208 58.000 0.039 0.000 0.961 109 F CB 1.151 40.181 39.000 0.049 0.000 1.239 109 F HN 0.197 nan 8.300 nan 0.000 0.448 110 I N 2.780 122.877 120.570 -0.789 0.000 2.802 110 I HA 1.011 5.181 4.170 0.000 0.000 0.298 110 I C -1.555 174.047 176.117 -0.858 0.000 1.176 110 I CA -0.993 59.970 61.300 -0.562 0.000 1.025 110 I CB 1.983 39.814 38.000 -0.282 0.000 1.243 110 I HN 0.829 nan 8.210 nan 0.000 0.424 111 A N 2.940 125.451 122.820 -0.514 0.000 2.589 111 A HA 0.880 5.200 4.320 0.000 0.000 0.296 111 A C -0.717 176.498 177.584 -0.616 0.000 1.062 111 A CA -0.211 51.504 52.037 -0.537 0.000 0.686 111 A CB 1.468 20.206 19.000 -0.438 0.000 1.282 111 A HN 1.225 nan 8.150 nan 0.000 0.404 112 G N -0.237 108.157 108.800 -0.676 0.000 2.473 112 G HA2 0.788 4.748 3.960 0.000 0.000 0.321 112 G HA3 0.788 4.748 3.960 0.000 0.000 0.321 112 G C -1.227 173.150 174.900 -0.872 0.000 1.200 112 G CA -0.623 44.097 45.100 -0.633 0.000 0.963 112 G HN 0.576 nan 8.290 nan 0.000 0.483 113 F N 0.043 120.012 119.950 0.032 0.000 2.588 113 F HA 0.377 4.904 4.527 0.000 0.000 0.310 113 F C -0.006 175.826 175.800 0.052 0.000 1.082 113 F CA -1.100 56.922 58.000 0.038 0.000 0.929 113 F CB 2.174 41.194 39.000 0.034 0.000 1.254 113 F HN 0.561 nan 8.300 nan 0.000 0.455 114 D N 1.402 121.942 120.400 0.234 0.000 2.433 114 D HA 0.132 4.772 4.640 0.000 0.000 0.255 114 D C 1.194 177.589 176.300 0.158 0.000 1.226 114 D CA -0.590 53.508 54.000 0.162 0.000 1.015 114 D CB 0.465 41.337 40.800 0.119 0.000 1.091 114 D HN 0.683 nan 8.370 nan 0.000 0.527 115 L N -1.927 119.362 121.223 0.111 0.000 2.549 115 L HA 0.080 4.420 4.340 0.000 0.000 0.230 115 L C 1.278 178.153 176.870 0.008 0.000 1.162 115 L CA 0.948 55.828 54.840 0.067 0.000 0.834 115 L CB -0.884 41.202 42.059 0.044 0.000 0.947 115 L HN 0.496 nan 8.230 nan 0.000 0.452 116 I N -3.689 116.891 120.570 0.018 0.000 3.707 116 I HA 0.651 4.822 4.170 0.000 0.000 0.330 116 I C 1.019 177.192 176.117 0.094 0.000 1.572 116 I CA 0.053 61.330 61.300 -0.039 0.000 1.104 116 I CB 0.442 38.337 38.000 -0.174 0.000 1.240 116 I HN 0.165 nan 8.210 nan 0.000 0.475 117 G N 0.956 109.833 108.800 0.127 0.000 2.234 117 G HA2 -0.315 3.645 3.960 0.000 0.000 0.235 117 G HA3 -0.315 3.645 3.960 0.000 0.000 0.235 117 G C 0.516 175.566 174.900 0.250 0.000 0.997 117 G CA -0.067 45.132 45.100 0.165 0.000 0.623 117 G HN 0.575 nan 8.290 nan 0.000 0.514 118 C N 2.665 122.093 119.300 0.213 0.000 2.419 118 C HA 0.376 4.836 4.460 0.000 0.000 0.398 118 C C 1.270 176.380 174.990 0.199 0.000 1.498 118 C CA -0.198 58.923 59.018 0.171 0.000 1.494 118 C CB -1.682 26.131 27.740 0.122 0.000 2.485 118 C HN 0.351 nan 8.230 nan 0.000 0.608 119 I N 6.185 126.851 120.570 0.161 0.000 2.342 119 I HA 0.249 4.419 4.170 0.000 0.000 0.291 119 I C -0.032 176.054 176.117 -0.051 0.000 1.010 119 I CA 0.234 61.585 61.300 0.085 0.000 1.308 119 I CB 0.880 38.970 38.000 0.150 0.000 1.400 119 I HN 0.614 nan 8.210 nan 0.000 0.488 120 D N 6.715 127.003 120.400 -0.187 0.000 2.414 120 D HA 0.141 4.781 4.640 0.000 0.000 0.232 120 D C -0.557 175.598 176.300 -0.243 0.000 1.070 120 D CA -0.346 53.555 54.000 -0.165 0.000 0.839 120 D CB 1.127 41.845 40.800 -0.137 0.000 1.079 120 D HN 0.513 nan 8.370 nan 0.000 0.521 121 E N 3.219 123.308 120.200 -0.185 0.000 2.070 121 E HA 0.549 4.899 4.350 0.000 0.000 0.261 121 E C -0.711 175.745 176.600 -0.241 0.000 0.926 121 E CA -0.658 55.596 56.400 -0.242 0.000 0.760 121 E CB 0.733 30.370 29.700 -0.103 0.000 1.133 121 E HN 0.526 nan 8.360 nan 0.000 0.420 122 A N 3.642 126.277 122.820 -0.308 0.000 3.033 122 A HA 0.254 4.574 4.320 0.000 0.000 0.223 122 A C 0.890 178.293 177.584 -0.301 0.000 1.797 122 A CA 0.489 52.343 52.037 -0.306 0.000 0.856 122 A CB -0.045 18.726 19.000 -0.381 0.000 1.798 122 A HN 0.834 nan 8.150 nan 0.000 0.629 123 D N -1.022 119.163 120.400 -0.358 0.000 4.408 123 D HA -0.317 4.323 4.640 0.000 0.000 0.497 123 D C 0.283 176.268 176.300 -0.525 0.000 1.446 123 D CA 2.912 56.574 54.000 -0.562 0.000 1.381 123 D CB -1.267 39.020 40.800 -0.854 0.000 0.329 123 D HN 1.074 nan 8.370 nan 0.000 0.833 124 F N -2.645 117.052 119.950 -0.421 0.000 2.668 124 F HA 0.727 5.254 4.527 0.000 0.000 0.309 124 F C -1.309 174.374 175.800 -0.195 0.000 1.117 124 F CA -1.693 56.127 58.000 -0.299 0.000 0.951 124 F CB 1.306 40.112 39.000 -0.324 0.000 1.323 124 F HN -0.033 nan 8.300 nan 0.000 0.451 125 I N 3.077 123.678 120.570 0.052 0.000 2.619 125 I HA 0.621 4.791 4.170 0.000 0.000 0.292 125 I C -0.856 175.231 176.117 -0.050 0.000 1.100 125 I CA -0.855 60.423 61.300 -0.038 0.000 1.043 125 I CB 2.054 39.978 38.000 -0.126 0.000 1.239 125 I HN 0.783 nan 8.210 nan 0.000 0.420 126 V N 2.326 122.133 119.914 -0.179 0.000 2.914 126 V HA 0.949 5.069 4.120 0.000 0.000 0.314 126 V C -0.460 175.505 176.094 -0.216 0.000 1.084 126 V CA -0.551 61.580 62.300 -0.282 0.000 0.963 126 V CB 1.989 33.443 31.823 -0.614 0.000 1.025 126 V HN 0.821 nan 8.190 nan 0.000 0.432 127 S N 1.309 116.931 115.700 -0.130 0.000 2.535 127 S HA 0.918 5.388 4.470 0.000 0.000 0.272 127 S C -0.364 174.228 174.600 -0.015 0.000 1.149 127 S CA 0.636 58.809 58.200 -0.045 0.000 0.888 127 S CB 1.212 64.426 63.200 0.023 0.000 1.110 127 S HN 2.884 nan 8.310 nan 0.000 0.463 128 G N 1.531 110.340 108.800 0.015 0.000 2.354 128 G HA2 0.068 4.028 3.960 0.000 0.000 0.582 128 G HA3 0.068 4.028 3.960 0.000 0.000 0.582 128 G C 0.479 175.392 174.900 0.020 0.000 1.316 128 G CA 0.512 45.629 45.100 0.029 0.000 0.995 128 G HN 1.513 nan 8.290 nan 0.000 0.573 129 T N -2.009 112.558 114.554 0.022 0.000 2.977 129 T HA 0.274 4.624 4.350 0.000 0.000 0.271 129 T C 1.728 176.432 174.700 0.007 0.000 1.105 129 T CA 2.142 64.251 62.100 0.015 0.000 1.116 129 T CB 0.081 68.951 68.868 0.004 0.000 0.878 129 T HN 2.025 nan 8.240 nan 0.000 0.509 130 A N 1.346 124.165 122.820 -0.002 0.000 2.713 130 A HA 0.565 4.885 4.320 0.000 0.000 0.296 130 A C 2.006 179.573 177.584 -0.029 0.000 1.255 130 A CA 0.187 52.218 52.037 -0.009 0.000 0.955 130 A CB -0.261 18.731 19.000 -0.013 0.000 1.149 130 A HN 0.496 nan 8.150 nan 0.000 0.538 131 S N -0.036 115.643 115.700 -0.034 0.000 2.400 131 S HA -0.192 4.278 4.470 0.000 0.000 0.232 131 S C 1.174 175.744 174.600 -0.050 0.000 1.025 131 S CA 1.614 59.750 58.200 -0.107 0.000 0.993 131 S CB -0.258 62.891 63.200 -0.086 0.000 0.808 131 S HN 0.492 nan 8.310 nan 0.000 0.478 132 D N 1.821 122.269 120.400 0.080 0.000 2.084 132 D HA -0.029 4.611 4.640 0.000 0.000 0.196 132 D C 2.284 178.655 176.300 0.118 0.000 0.985 132 D CA 1.283 55.390 54.000 0.177 0.000 0.826 132 D CB -0.565 40.309 40.800 0.124 0.000 0.978 132 D HN 0.390 nan 8.370 nan 0.000 0.456 133 Q N 0.321 120.148 119.800 0.045 0.000 2.077 133 Q HA -0.093 4.247 4.340 0.000 0.000 0.206 133 Q C 2.391 178.386 176.000 -0.008 0.000 0.989 133 Q CA 0.859 56.673 55.803 0.017 0.000 0.853 133 Q CB -0.413 28.323 28.738 -0.003 0.000 0.907 133 Q HN 0.306 nan 8.270 nan 0.000 0.418 134 L N -1.025 120.163 121.223 -0.059 0.000 2.079 134 L HA -0.180 4.160 4.340 0.000 0.000 0.210 134 L C 1.980 178.771 176.870 -0.131 0.000 1.081 134 L CA 0.836 55.595 54.840 -0.135 0.000 0.752 134 L CB -0.339 41.593 42.059 -0.211 0.000 0.896 134 L HN 0.214 nan 8.230 nan 0.000 0.433 135 F N 0.317 120.237 119.950 -0.049 0.000 2.113 135 F HA -0.099 4.428 4.527 -0.000 0.000 0.297 135 F C 2.487 178.239 175.800 -0.079 0.000 1.103 135 F CA 1.283 59.264 58.000 -0.033 0.000 1.248 135 F CB -1.276 37.747 39.000 0.039 0.000 0.999 135 F HN -0.000 nan 8.300 nan 0.000 0.475 136 G N -0.420 108.471 108.800 0.151 0.000 2.440 136 G HA2 -0.240 3.720 3.960 0.000 0.000 0.218 136 G HA3 -0.240 3.720 3.960 0.000 0.000 0.218 136 G C 1.705 176.598 174.900 -0.010 0.000 1.154 136 G CA 0.881 46.016 45.100 0.059 0.000 0.767 136 G HN 0.078 nan 8.290 nan 0.000 0.552 137 M N 0.488 120.059 119.600 -0.049 0.000 2.067 137 M HA -0.055 4.425 4.480 0.000 0.000 0.260 137 M C 2.818 179.022 176.300 -0.160 0.000 1.069 137 M CA 0.831 56.076 55.300 -0.091 0.000 1.117 137 M CB -1.597 30.941 32.600 -0.103 0.000 1.334 137 M HN 0.305 nan 8.290 nan 0.000 0.407 138 C N -0.097 119.017 119.300 -0.310 0.000 2.442 138 C HA -0.139 4.321 4.460 0.000 0.000 0.279 138 C C 2.618 177.307 174.990 -0.502 0.000 1.237 138 C CA 1.012 59.647 59.018 -0.638 0.000 1.722 138 C CB -1.117 25.750 27.740 -1.456 0.000 2.056 138 C HN 0.546 nan 8.230 nan 0.000 0.469 139 E N 1.170 121.186 120.200 -0.307 0.000 2.233 139 E HA -0.160 4.190 4.350 0.000 0.000 0.199 139 E C 2.093 178.730 176.600 0.062 0.000 1.004 139 E CA 1.748 58.175 56.400 0.045 0.000 0.819 139 E CB -0.067 29.709 29.700 0.126 0.000 0.738 139 E HN 0.651 nan 8.360 nan 0.000 0.478 140 S N -1.125 114.576 115.700 0.001 0.000 2.433 140 S HA 0.137 4.607 4.470 0.000 0.000 0.216 140 S C 1.870 176.480 174.600 0.017 0.000 1.031 140 S CA 0.296 58.507 58.200 0.018 0.000 0.931 140 S CB -0.346 62.854 63.200 -0.000 0.000 0.875 140 S HN 0.171 nan 8.310 nan 0.000 0.553 141 L N 0.517 121.730 121.223 -0.016 0.000 1.978 141 L HA -0.151 4.189 4.340 0.000 0.000 0.218 141 L C 1.298 178.174 176.870 0.009 0.000 1.075 141 L CA 1.251 56.080 54.840 -0.018 0.000 0.767 141 L CB -0.697 41.335 42.059 -0.045 0.000 0.890 141 L HN 0.338 nan 8.230 nan 0.000 0.434 142 Y N 2.223 122.477 120.300 -0.077 0.000 2.805 142 Y HA -0.054 4.496 4.550 0.000 0.000 0.337 142 Y C 0.488 176.414 175.900 0.044 0.000 1.252 142 Y CA -0.100 57.995 58.100 -0.008 0.000 1.515 142 Y CB 0.219 38.696 38.460 0.028 0.000 1.305 142 Y HN 0.227 nan 8.280 nan 0.000 0.600 143 E N 5.796 125.460 120.200 -0.894 0.000 2.372 143 E HA 0.455 4.805 4.350 0.000 0.000 0.279 143 E C -3.128 172.956 176.600 -0.859 0.000 0.946 143 E CA -2.558 53.500 56.400 -0.570 0.000 0.769 143 E CB 1.817 31.368 29.700 -0.248 0.000 1.230 143 E HN 0.266 nan 8.360 nan 0.000 0.442 144 P HA 0.017 nan 4.420 nan 0.000 0.269 144 P C -0.871 176.360 177.300 -0.115 0.000 1.217 144 P CA 0.078 63.096 63.100 -0.137 0.000 0.783 144 P CB 0.110 31.819 31.700 0.015 0.000 0.898 145 N N -1.219 117.468 118.700 -0.022 0.000 2.698 145 N HA -0.209 4.531 4.740 0.000 0.000 0.258 145 N C -0.693 174.797 175.510 -0.033 0.000 0.978 145 N CA 0.091 53.136 53.050 -0.008 0.000 0.777 145 N CB -1.578 36.910 38.487 0.001 0.000 0.907 145 N HN 0.317 nan 8.380 nan 0.000 0.543 146 L N 0.057 121.248 121.223 -0.054 0.000 2.417 146 L HA 0.165 4.505 4.340 0.000 0.000 0.268 146 L C 1.181 178.049 176.870 -0.003 0.000 1.158 146 L CA -0.294 54.517 54.840 -0.048 0.000 0.819 146 L CB 0.460 42.479 42.059 -0.068 0.000 1.112 146 L HN 0.205 nan 8.230 nan 0.000 0.458 147 E N 3.014 123.215 120.200 0.001 0.000 2.392 147 E HA 0.091 4.441 4.350 0.000 0.000 0.259 147 E C -1.597 175.020 176.600 0.029 0.000 1.108 147 E CA -1.872 54.536 56.400 0.013 0.000 0.916 147 E CB 0.512 30.217 29.700 0.008 0.000 0.989 147 E HN 0.316 nan 8.360 nan 0.000 0.432 148 P HA -0.205 nan 4.420 nan 0.000 0.216 148 P C 0.661 178.000 177.300 0.066 0.000 1.157 148 P CA 1.632 64.757 63.100 0.043 0.000 0.880 148 P CB 0.310 32.022 31.700 0.019 0.000 0.791 149 E N -0.943 119.282 120.200 0.041 0.000 2.153 149 E HA -0.167 4.183 4.350 0.000 0.000 0.194 149 E C 1.648 178.316 176.600 0.113 0.000 0.988 149 E CA 1.262 57.695 56.400 0.055 0.000 0.811 149 E CB -0.748 28.963 29.700 0.017 0.000 0.746 149 E HN 0.345 nan 8.360 nan 0.000 0.466 150 D N -0.233 120.210 120.400 0.073 0.000 2.144 150 D HA -0.061 4.579 4.640 0.000 0.000 0.207 150 D C 1.890 178.226 176.300 0.060 0.000 0.970 150 D CA 0.350 54.383 54.000 0.055 0.000 0.853 150 D CB -0.387 40.420 40.800 0.012 0.000 1.007 150 D HN 0.065 nan 8.370 nan 0.000 0.469 151 L N 0.514 121.773 121.223 0.061 0.000 2.129 151 L HA -0.176 4.164 4.340 0.000 0.000 0.212 151 L C 2.054 178.972 176.870 0.079 0.000 1.087 151 L CA 1.333 56.210 54.840 0.062 0.000 0.757 151 L CB -0.598 41.509 42.059 0.080 0.000 0.896 151 L HN -0.024 nan 8.230 nan 0.000 0.434 152 F N 0.141 120.083 119.950 -0.012 0.000 2.102 152 F HA -0.173 4.354 4.527 0.000 0.000 0.298 152 F C 2.315 178.102 175.800 -0.022 0.000 1.105 152 F CA 1.763 59.750 58.000 -0.021 0.000 1.239 152 F CB -0.236 38.748 39.000 -0.027 0.000 0.991 152 F HN 0.126 nan 8.300 nan 0.000 0.474 153 E N 0.147 120.309 120.200 -0.064 0.000 2.051 153 E HA -0.156 4.194 4.350 0.000 0.000 0.192 153 E C 2.270 178.749 176.600 -0.201 0.000 0.991 153 E CA 1.931 58.229 56.400 -0.171 0.000 0.799 153 E CB -1.070 28.630 29.700 -0.000 0.000 0.748 153 E HN 0.402 nan 8.360 nan 0.000 0.449 154 T N 2.365 116.853 114.554 -0.110 0.000 2.622 154 T HA -0.143 4.207 4.350 0.000 0.000 0.266 154 T C 2.095 176.725 174.700 -0.117 0.000 1.047 154 T CA 1.260 63.307 62.100 -0.089 0.000 1.159 154 T CB -0.446 68.398 68.868 -0.040 0.000 0.863 154 T HN 0.158 nan 8.240 nan 0.000 0.422 155 I N 0.696 121.198 120.570 -0.114 0.000 2.264 155 I HA -0.227 3.943 4.170 0.000 0.000 0.248 155 I C 2.378 178.373 176.117 -0.203 0.000 1.111 155 I CA 1.195 62.422 61.300 -0.122 0.000 1.382 155 I CB -0.094 37.858 38.000 -0.079 0.000 1.060 155 I HN 0.154 nan 8.210 nan 0.000 0.418 156 S N 0.309 115.798 115.700 -0.353 0.000 2.368 156 S HA -0.193 4.277 4.470 0.000 0.000 0.225 156 S C 1.852 176.316 174.600 -0.226 0.000 1.030 156 S CA 1.075 59.050 58.200 -0.376 0.000 0.999 156 S CB -0.190 62.610 63.200 -0.667 0.000 0.844 156 S HN 0.499 nan 8.310 nan 0.000 0.459 157 Q N 0.971 120.653 119.800 -0.196 0.000 2.119 157 Q HA 0.053 4.393 4.340 0.000 0.000 0.201 157 Q C 2.470 178.407 176.000 -0.105 0.000 0.972 157 Q CA 1.385 57.112 55.803 -0.127 0.000 0.847 157 Q CB -0.784 27.892 28.738 -0.104 0.000 0.903 157 Q HN 0.552 nan 8.270 nan 0.000 0.433 158 A N 1.088 123.838 122.820 -0.115 0.000 1.845 158 A HA -0.177 4.143 4.320 0.000 0.000 0.215 158 A C 2.159 179.683 177.584 -0.100 0.000 1.195 158 A CA 1.532 53.503 52.037 -0.111 0.000 0.616 158 A CB -0.888 18.031 19.000 -0.135 0.000 0.832 158 A HN 0.341 nan 8.150 nan 0.000 0.443 159 L N -0.799 120.362 121.223 -0.105 0.000 1.990 159 L HA -0.172 4.168 4.340 0.000 0.000 0.213 159 L C 2.219 179.052 176.870 -0.063 0.000 1.072 159 L CA 1.998 56.788 54.840 -0.083 0.000 0.755 159 L CB -0.757 41.250 42.059 -0.087 0.000 0.889 159 L HN 0.277 nan 8.230 nan 0.000 0.432 160 L N 0.286 121.466 121.223 -0.071 0.000 1.989 160 L HA -0.249 4.091 4.340 0.000 0.000 0.211 160 L C 2.471 179.321 176.870 -0.033 0.000 1.071 160 L CA 1.871 56.682 54.840 -0.048 0.000 0.749 160 L CB -1.481 40.541 42.059 -0.061 0.000 0.890 160 L HN 0.476 nan 8.230 nan 0.000 0.431 161 N N -0.806 117.868 118.700 -0.042 0.000 2.216 161 N HA -0.090 4.650 4.740 0.000 0.000 0.183 161 N C 1.728 177.223 175.510 -0.025 0.000 1.017 161 N CA 1.297 54.329 53.050 -0.030 0.000 0.861 161 N CB -0.011 38.455 38.487 -0.035 0.000 0.986 161 N HN 0.389 nan 8.380 nan 0.000 0.428 162 A N 1.358 124.157 122.820 -0.035 0.000 1.898 162 A HA 0.043 4.363 4.320 0.000 0.000 0.216 162 A C 2.407 179.980 177.584 -0.018 0.000 1.181 162 A CA 1.716 53.735 52.037 -0.030 0.000 0.620 162 A CB -0.723 18.249 19.000 -0.048 0.000 0.819 162 A HN 0.297 nan 8.150 nan 0.000 0.442 163 A N 0.046 122.856 122.820 -0.016 0.000 1.940 163 A HA -0.202 4.118 4.320 0.000 0.000 0.219 163 A C 1.691 179.280 177.584 0.009 0.000 1.176 163 A CA 1.977 54.014 52.037 -0.000 0.000 0.631 163 A CB -0.610 18.395 19.000 0.009 0.000 0.814 163 A HN 0.443 nan 8.150 nan 0.000 0.446 164 D N -0.813 119.592 120.400 0.008 0.000 2.264 164 D HA -0.059 4.581 4.640 0.000 0.000 0.208 164 D C 1.728 178.033 176.300 0.009 0.000 0.966 164 D CA 0.592 54.600 54.000 0.015 0.000 0.864 164 D CB -0.149 40.658 40.800 0.012 0.000 0.933 164 D HN 0.179 nan 8.370 nan 0.000 0.499 165 R N 0.614 121.116 120.500 0.003 0.000 2.310 165 R HA 0.076 4.416 4.340 0.000 0.000 0.202 165 R C -0.284 176.016 176.300 0.000 0.000 0.933 165 R CA 0.067 56.168 56.100 0.002 0.000 1.054 165 R CB 0.078 30.378 30.300 0.001 0.000 0.985 165 R HN 0.106 nan 8.270 nan 0.000 0.489 166 D N -0.925 119.474 120.400 -0.002 0.000 2.492 166 D HA 0.294 4.934 4.640 0.000 0.000 0.248 166 D C 0.539 176.829 176.300 -0.016 0.000 1.101 166 D CA -0.354 53.641 54.000 -0.008 0.000 0.840 166 D CB 1.762 42.558 40.800 -0.008 0.000 1.209 166 D HN -0.044 nan 8.370 nan 0.000 0.524 167 A N 3.772 126.577 122.820 -0.025 0.000 2.070 167 A HA -0.026 4.294 4.320 0.000 0.000 0.220 167 A C 1.721 179.259 177.584 -0.077 0.000 1.159 167 A CA 0.867 52.878 52.037 -0.043 0.000 0.656 167 A CB -0.320 18.655 19.000 -0.042 0.000 0.800 167 A HN 0.681 nan 8.150 nan 0.000 0.453 168 L N -0.337 120.846 121.223 -0.067 0.000 2.653 168 L HA 0.187 4.527 4.340 0.000 0.000 0.231 168 L C -0.059 176.768 176.870 -0.071 0.000 1.153 168 L CA -0.193 54.594 54.840 -0.088 0.000 0.933 168 L CB 0.022 42.041 42.059 -0.066 0.000 1.175 168 L HN 0.153 nan 8.230 nan 0.000 0.473 169 S N -1.040 114.633 115.700 -0.044 0.000 2.632 169 S HA 0.880 5.350 4.470 0.000 0.000 0.289 169 S C 0.273 174.891 174.600 0.030 0.000 1.115 169 S CA 0.028 58.227 58.200 -0.003 0.000 0.889 169 S CB 2.516 65.721 63.200 0.008 0.000 1.116 169 S HN 0.409 nan 8.310 nan 0.000 0.486 170 G N 0.499 109.349 108.800 0.083 0.000 2.501 170 G HA2 -0.039 3.921 3.960 0.000 0.000 0.213 170 G HA3 -0.039 3.921 3.960 0.000 0.000 0.213 170 G C -0.792 174.285 174.900 0.295 0.000 1.158 170 G CA 0.127 45.316 45.100 0.147 0.000 1.079 170 G HN 1.050 nan 8.290 nan 0.000 0.586 171 W N 0.320 121.637 121.300 0.028 0.000 3.834 171 W HA 0.218 4.878 4.660 -0.000 0.000 0.320 171 W C 1.278 177.827 176.519 0.051 0.000 1.201 171 W CA 2.699 60.066 57.345 0.037 0.000 0.701 171 W CB -1.383 28.102 29.460 0.041 0.000 2.264 171 W HN 2.636 nan 8.180 nan 0.000 1.413 172 G N -1.154 107.757 108.800 0.185 0.000 2.362 172 G HA2 0.605 4.565 3.960 0.000 0.000 0.656 172 G HA3 0.605 4.565 3.960 0.000 0.000 0.656 172 G C -0.960 174.003 174.900 0.105 0.000 1.376 172 G CA -0.211 44.964 45.100 0.126 0.000 0.971 172 G HN 1.435 nan 8.290 nan 0.000 0.636 173 A N -1.196 121.662 122.820 0.064 0.000 2.608 173 A HA 1.039 5.359 4.320 0.000 0.000 0.292 173 A C -1.003 176.495 177.584 -0.144 0.000 1.066 173 A CA 0.088 52.114 52.037 -0.018 0.000 0.676 173 A CB 1.733 20.723 19.000 -0.017 0.000 1.277 173 A HN 2.418 nan 8.150 nan 0.000 0.413 174 V N 0.895 120.655 119.914 -0.256 0.000 2.841 174 V HA 0.807 4.927 4.120 0.000 0.000 0.310 174 V C -1.602 174.292 176.094 -0.332 0.000 1.090 174 V CA -0.442 61.559 62.300 -0.498 0.000 0.930 174 V CB 1.950 33.260 31.823 -0.856 0.000 1.014 174 V HN 1.176 nan 8.190 nan 0.000 0.425 175 V N 6.726 126.447 119.914 -0.321 0.000 2.588 175 V HA 0.543 4.663 4.120 0.000 0.000 0.304 175 V C -1.350 174.598 176.094 -0.244 0.000 1.042 175 V CA -0.601 61.605 62.300 -0.157 0.000 0.877 175 V CB 1.876 33.721 31.823 0.037 0.000 0.996 175 V HN 0.859 nan 8.190 nan 0.000 0.425 176 Y N 4.447 124.692 120.300 -0.092 0.000 2.331 176 Y HA 0.588 5.138 4.550 0.000 0.000 0.338 176 Y C 0.112 175.921 175.900 -0.153 0.000 0.992 176 Y CA -0.891 57.103 58.100 -0.178 0.000 1.121 176 Y CB 1.588 39.822 38.460 -0.376 0.000 1.184 176 Y HN 0.357 nan 8.280 nan 0.000 0.469 177 I N 6.148 126.733 120.570 0.025 0.000 2.354 177 I HA 0.315 4.485 4.170 0.000 0.000 0.286 177 I C -0.402 175.689 176.117 -0.042 0.000 1.007 177 I CA -0.749 60.556 61.300 0.007 0.000 1.167 177 I CB 0.762 38.774 38.000 0.020 0.000 1.320 177 I HN 0.535 nan 8.210 nan 0.000 0.458 178 I N 6.877 127.402 120.570 -0.075 0.000 2.336 178 I HA 0.346 4.516 4.170 0.000 0.000 0.292 178 I C 0.312 176.428 176.117 -0.002 0.000 0.991 178 I CA -0.358 60.898 61.300 -0.074 0.000 1.227 178 I CB 1.222 39.129 38.000 -0.156 0.000 1.366 178 I HN 0.476 nan 8.210 nan 0.000 0.466 182 D N 1.177 121.587 120.400 0.016 0.000 2.468 182 D HA -0.032 4.608 4.640 0.000 0.000 0.243 182 D C 0.623 176.933 176.300 0.018 0.000 0.994 182 D CA 0.432 54.438 54.000 0.011 0.000 0.932 182 D CB 0.309 41.113 40.800 0.006 0.000 1.078 182 D HN 0.360 nan 8.370 nan 0.000 0.473 183 E N 0.298 120.509 120.200 0.018 0.000 2.249 183 E HA 0.565 4.915 4.350 0.000 0.000 0.263 183 E C -1.221 175.393 176.600 0.023 0.000 0.950 183 E CA -1.080 55.331 56.400 0.019 0.000 0.827 183 E CB 2.730 32.435 29.700 0.008 0.000 1.220 183 E HN -0.102 nan 8.360 nan 0.000 0.411 184 V N 1.954 121.886 119.914 0.030 0.000 2.524 184 V HA 0.271 4.391 4.120 0.000 0.000 0.297 184 V C -0.810 175.307 176.094 0.038 0.000 1.035 184 V CA -0.802 61.516 62.300 0.029 0.000 0.867 184 V CB 1.743 33.604 31.823 0.063 0.000 1.004 184 V HN 0.612 nan 8.190 nan 0.000 0.426 185 V N 4.749 124.667 119.914 0.008 0.000 2.483 185 V HA 0.535 4.655 4.120 0.000 0.000 0.295 185 V C -0.051 176.017 176.094 -0.044 0.000 1.035 185 V CA -0.818 61.469 62.300 -0.021 0.000 0.896 185 V CB 1.804 33.581 31.823 -0.077 0.000 0.986 185 V HN 0.833 nan 8.190 nan 0.000 0.447 186 K N 5.211 125.566 120.400 -0.075 0.000 2.358 186 K HA 0.615 4.935 4.320 0.000 0.000 0.260 186 K C -0.675 175.825 176.600 -0.167 0.000 0.956 186 K CA -0.661 55.470 56.287 -0.261 0.000 0.834 186 K CB 1.118 33.441 32.500 -0.295 0.000 1.102 186 K HN 0.708 nan 8.250 nan 0.000 0.431 187 R N 2.989 123.378 120.500 -0.186 0.000 2.740 187 R HA 0.328 4.668 4.340 0.000 0.000 0.282 187 R C -1.234 175.048 176.300 -0.030 0.000 0.969 187 R CA -0.923 55.162 56.100 -0.025 0.000 0.918 187 R CB 1.313 31.599 30.300 -0.023 0.000 1.175 187 R HN 0.447 nan 8.270 nan 0.000 0.464 188 Y N 1.911 122.186 120.300 -0.042 0.000 2.331 188 Y HA 0.329 4.879 4.550 -0.000 0.000 0.338 188 Y C 0.318 176.227 175.900 0.014 0.000 0.992 188 Y CA -0.618 57.465 58.100 -0.028 0.000 1.121 188 Y CB 1.154 39.592 38.460 -0.037 0.000 1.184 188 Y HN 0.235 nan 8.280 nan 0.000 0.469 189 L N 3.265 124.563 121.223 0.125 0.000 2.439 189 L HA 0.418 4.758 4.340 0.000 0.000 0.261 189 L C 0.091 177.009 176.870 0.081 0.000 1.153 189 L CA -0.926 53.971 54.840 0.096 0.000 0.808 189 L CB 0.874 42.952 42.059 0.031 0.000 1.126 189 L HN 0.483 nan 8.230 nan 0.000 0.460 190 K N 3.390 123.825 120.400 0.059 0.000 2.211 190 K HA 0.634 4.954 4.320 0.000 0.000 0.275 190 K C -0.760 175.855 176.600 0.026 0.000 1.024 190 K CA -0.433 55.876 56.287 0.038 0.000 0.887 190 K CB 0.963 33.480 32.500 0.029 0.000 1.084 190 K HN 0.660 nan 8.250 nan 0.000 0.463 191 M N 1.035 120.650 119.600 0.025 0.000 2.721 191 M HA 0.464 4.944 4.480 0.000 0.000 0.271 191 M C -1.117 175.200 176.300 0.029 0.000 1.259 191 M CA -1.136 54.180 55.300 0.026 0.000 0.835 191 M CB 1.454 34.073 32.600 0.032 0.000 1.689 191 M HN 0.310 nan 8.290 nan 0.000 0.470 192 R N 1.015 121.537 120.500 0.037 0.000 2.740 192 R HA 0.037 4.377 4.340 0.000 0.000 0.263 192 R C -0.271 176.072 176.300 0.071 0.000 0.997 192 R CA 0.161 56.289 56.100 0.047 0.000 1.108 192 R CB 0.076 30.409 30.300 0.055 0.000 0.969 192 R HN 0.586 nan 8.270 nan 0.000 0.431 193 Q N 1.592 121.431 119.800 0.065 0.000 2.155 193 Q HA 0.092 4.432 4.340 0.000 0.000 0.273 193 Q C -0.865 175.256 176.000 0.202 0.000 0.857 193 Q CA -0.005 55.836 55.803 0.064 0.000 1.116 193 Q CB 0.612 29.296 28.738 -0.090 0.000 1.209 193 Q HN 0.610 nan 8.270 nan 0.000 0.460 194 D N 0.000 120.530 120.400 0.217 0.000 6.856 194 D HA 0.000 4.640 4.640 0.000 0.000 0.175 194 D CA 0.000 54.124 54.000 0.206 0.000 0.868 194 D CB 0.000 40.866 40.800 0.110 0.000 0.688 194 D HN 0.000 nan 8.370 nan 0.000 0.683