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 2pha_1_B DATA FIRST_RESID 5 DATA SEQUENCE SRTIGIIGAP FSKGQPRGGV EEGPTVLRKA GLLEKLKEQE CDVKDYGDLP DATA SEQUENCE FADIPNDSPF QIVKNPRSVG KASEQLAGKV AEVKKNGRIS LVLGGDHSLA DATA SEQUENCE IGSISGHARV HPDLGVIWVD AHTDINTPLT TTSGNLHGQP VSFLLKELKG DATA SEQUENCE KIPDVPGFSW VTPCISAKDI VYIGLRDVDP GEHYILKTLG IKYFSMTEVD DATA SEQUENCE RLGIGKVMEE TLSYLLGRKK RPIHLSFDVD GLDPSFTPAT GTPVVGGLTY DATA SEQUENCE REGLYITEEI YKTGLLSGLD IMEVNPSLGK TPEEVTRTVN TAVAITLACF DATA SEQUENCE GLAREGNHKP IDYL 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 S HA 0.000 nan 4.470 nan 0.000 0.327 5 S C 0.000 174.648 174.600 0.080 0.000 1.055 5 S CA 0.000 58.242 58.200 0.070 0.000 1.107 5 S CB 0.000 63.234 63.200 0.057 0.000 0.593 6 R N 1.082 121.644 120.500 0.104 0.000 2.451 6 R HA 0.642 4.980 4.340 -0.003 0.000 0.307 6 R C -0.991 175.354 176.300 0.076 0.000 0.965 6 R CA -0.356 55.818 56.100 0.123 0.000 0.865 6 R CB 1.360 31.797 30.300 0.229 0.000 1.174 6 R HN 0.857 nan 8.270 nan 0.000 0.455 7 T N 4.000 118.582 114.554 0.048 0.000 2.909 7 T HA 0.503 4.851 4.350 -0.003 0.000 0.289 7 T C 0.758 175.444 174.700 -0.023 0.000 1.005 7 T CA -0.433 61.669 62.100 0.003 0.000 1.084 7 T CB 0.845 69.728 68.868 0.024 0.000 0.975 7 T HN 0.232 nan 8.240 nan 0.000 0.509 8 I N 1.030 121.540 120.570 -0.100 0.000 2.750 8 I HA 0.620 4.788 4.170 -0.003 0.000 0.308 8 I C 0.762 176.889 176.117 0.018 0.000 1.016 8 I CA -1.193 60.020 61.300 -0.146 0.000 1.098 8 I CB 1.362 39.115 38.000 -0.412 0.000 1.279 8 I HN 0.797 nan 8.210 nan 0.000 0.454 9 G N 5.214 114.048 108.800 0.056 0.000 3.764 9 G HA2 0.467 4.425 3.960 -0.003 0.000 0.333 9 G HA3 0.467 4.425 3.960 -0.003 0.000 0.333 9 G C -0.295 174.703 174.900 0.165 0.000 1.551 9 G CA -0.250 44.985 45.100 0.226 0.000 0.995 9 G HN 0.325 nan 8.290 nan 0.000 0.485 10 I N 2.194 122.877 120.570 0.189 0.000 2.598 10 I HA 0.194 4.362 4.170 -0.003 0.000 0.284 10 I C 0.229 176.446 176.117 0.166 0.000 1.140 10 I CA 0.148 61.516 61.300 0.113 0.000 1.420 10 I CB 0.392 38.420 38.000 0.047 0.000 1.387 10 I HN 0.240 nan 8.210 nan 0.000 0.553 11 I N 4.858 125.490 120.570 0.103 0.000 2.499 11 I HA 0.378 4.546 4.170 -0.003 0.000 0.288 11 I C 0.507 176.681 176.117 0.096 0.000 1.048 11 I CA -0.506 60.853 61.300 0.098 0.000 1.062 11 I CB 2.210 40.250 38.000 0.066 0.000 1.238 11 I HN 0.635 nan 8.210 nan 0.000 0.426 12 G N 4.244 113.093 108.800 0.082 0.000 2.338 12 G HA2 0.608 4.566 3.960 -0.003 0.000 0.298 12 G HA3 0.608 4.566 3.960 -0.003 0.000 0.298 12 G C -0.332 174.666 174.900 0.164 0.000 1.140 12 G CA -0.312 44.845 45.100 0.095 0.000 0.860 12 G HN 0.741 nan 8.290 nan 0.000 0.470 13 A N 4.449 127.438 122.820 0.282 0.000 3.216 13 A HA 0.613 4.931 4.320 -0.003 0.000 0.321 13 A C -1.972 175.948 177.584 0.560 0.000 1.042 13 A CA -1.114 51.276 52.037 0.588 0.000 0.838 13 A CB 1.264 20.525 19.000 0.435 0.000 1.136 13 A HN 0.458 nan 8.150 nan 0.000 0.483 14 P HA 0.037 nan 4.420 nan 0.000 0.261 14 P C -0.449 177.083 177.300 0.388 0.000 1.650 14 P CA 0.162 63.491 63.100 0.381 0.000 0.846 14 P CB -0.670 31.186 31.700 0.260 0.000 1.758 15 F N 1.995 121.987 119.950 0.069 0.000 2.404 15 F HA 0.290 4.815 4.527 -0.003 0.000 0.345 15 F C 1.262 177.018 175.800 -0.074 0.000 1.110 15 F CA -0.172 57.716 58.000 -0.187 0.000 1.130 15 F CB 1.374 39.948 39.000 -0.709 0.000 1.129 15 F HN -0.066 nan 8.300 nan 0.000 0.500 16 S N 3.105 118.343 115.700 -0.771 0.000 2.687 16 S HA 0.157 4.625 4.470 -0.003 0.000 0.247 16 S C 0.905 175.084 174.600 -0.702 0.000 1.050 16 S CA -0.384 57.496 58.200 -0.534 0.000 1.063 16 S CB -0.244 62.793 63.200 -0.271 0.000 1.039 16 S HN 0.709 nan 8.310 nan 0.000 0.580 17 K N 1.451 121.070 120.400 -1.302 0.000 2.611 17 K HA 0.129 4.447 4.320 -0.003 0.000 0.193 17 K C 1.482 177.900 176.600 -0.304 0.000 1.026 17 K CA 0.562 56.418 56.287 -0.717 0.000 1.063 17 K CB -0.315 31.882 32.500 -0.505 0.000 0.839 17 K HN 0.549 nan 8.250 nan 0.000 0.505 18 G N 1.090 109.746 108.800 -0.241 0.000 2.939 18 G HA2 -0.069 3.889 3.960 -0.003 0.000 0.210 18 G HA3 -0.069 3.889 3.960 -0.003 0.000 0.210 18 G C 0.074 174.893 174.900 -0.135 0.000 1.160 18 G CA 0.091 45.231 45.100 0.067 0.000 0.770 18 G HN 0.336 nan 8.290 nan 0.000 0.543 19 Q N -1.879 117.740 119.800 -0.301 0.000 2.633 19 Q HA 0.410 4.748 4.340 -0.003 0.000 0.289 19 Q C -2.476 173.359 176.000 -0.275 0.000 0.940 19 Q CA -1.516 54.001 55.803 -0.476 0.000 0.785 19 Q CB 1.355 29.430 28.738 -1.104 0.000 1.467 19 Q HN -0.087 nan 8.270 nan 0.000 0.401 20 P HA -0.249 nan 4.420 nan 0.000 0.213 20 P C -0.517 176.720 177.300 -0.106 0.000 1.176 20 P CA 1.384 64.411 63.100 -0.122 0.000 0.919 20 P CB 0.054 31.704 31.700 -0.083 0.000 0.791 21 R N 0.146 120.588 120.500 -0.097 0.000 2.421 21 R HA 0.270 4.608 4.340 -0.003 0.000 0.305 21 R C 1.832 178.085 176.300 -0.078 0.000 1.039 21 R CA 0.534 56.594 56.100 -0.066 0.000 1.003 21 R CB -0.274 30.004 30.300 -0.037 0.000 0.959 21 R HN 0.202 nan 8.270 nan 0.000 0.427 22 G N 2.043 110.804 108.800 -0.064 0.000 2.551 22 G HA2 -0.133 3.825 3.960 -0.003 0.000 0.216 22 G HA3 -0.133 3.825 3.960 -0.003 0.000 0.216 22 G C 1.321 176.197 174.900 -0.041 0.000 1.137 22 G CA 0.337 45.396 45.100 -0.068 0.000 0.798 22 G HN 0.728 nan 8.290 nan 0.000 0.536 23 G N 0.923 109.710 108.800 -0.021 0.000 2.564 23 G HA2 -0.072 3.886 3.960 -0.003 0.000 0.216 23 G HA3 -0.072 3.886 3.960 -0.003 0.000 0.216 23 G C 1.755 176.659 174.900 0.007 0.000 1.124 23 G CA 1.274 46.372 45.100 -0.003 0.000 0.764 23 G HN 0.708 nan 8.290 nan 0.000 0.550 24 V N -2.029 117.884 119.914 -0.002 0.000 2.970 24 V HA 0.003 4.120 4.120 -0.003 0.000 0.260 24 V C 1.996 178.109 176.094 0.030 0.000 1.100 24 V CA 1.793 64.103 62.300 0.017 0.000 1.122 24 V CB -0.380 31.450 31.823 0.011 0.000 0.721 24 V HN 0.459 nan 8.190 nan 0.000 0.483 25 E N 0.747 120.958 120.200 0.018 0.000 2.333 25 E HA -0.180 4.168 4.350 -0.003 0.000 0.198 25 E C 2.063 178.701 176.600 0.063 0.000 1.007 25 E CA 1.373 57.804 56.400 0.053 0.000 0.845 25 E CB -0.139 29.585 29.700 0.039 0.000 0.766 25 E HN 0.785 nan 8.360 nan 0.000 0.507 26 E N 0.386 120.612 120.200 0.044 0.000 2.152 26 E HA -0.099 4.249 4.350 -0.003 0.000 0.192 26 E C 2.185 178.813 176.600 0.048 0.000 0.983 26 E CA 0.530 56.955 56.400 0.041 0.000 0.818 26 E CB -0.209 29.510 29.700 0.031 0.000 0.758 26 E HN 0.321 nan 8.360 nan 0.000 0.467 27 G N 2.629 111.461 108.800 0.053 0.000 2.783 27 G HA2 -0.307 3.651 3.960 -0.003 0.000 0.225 27 G HA3 -0.307 3.651 3.960 -0.003 0.000 0.225 27 G C -0.882 174.051 174.900 0.055 0.000 1.191 27 G CA 1.498 46.632 45.100 0.056 0.000 0.774 27 G HN 0.273 nan 8.290 nan 0.000 0.632 28 P HA -0.075 nan 4.420 nan 0.000 0.215 28 P C 2.158 179.483 177.300 0.041 0.000 1.157 28 P CA 2.235 65.371 63.100 0.060 0.000 0.874 28 P CB -0.333 31.414 31.700 0.079 0.000 0.790 29 T N -0.590 113.987 114.554 0.039 0.000 2.622 29 T HA -0.121 4.227 4.350 -0.003 0.000 0.266 29 T C 1.783 176.497 174.700 0.023 0.000 1.047 29 T CA 1.580 63.697 62.100 0.027 0.000 1.159 29 T CB -1.092 67.791 68.868 0.026 0.000 0.863 29 T HN -0.135 nan 8.240 nan 0.000 0.422 30 V N 1.410 121.340 119.914 0.026 0.000 2.720 30 V HA -0.072 4.046 4.120 -0.003 0.000 0.256 30 V C 2.317 178.424 176.094 0.022 0.000 1.082 30 V CA 1.235 63.549 62.300 0.024 0.000 1.101 30 V CB -0.699 31.141 31.823 0.028 0.000 0.693 30 V HN 0.431 nan 8.190 nan 0.000 0.479 31 L N -0.934 120.303 121.223 0.024 0.000 2.131 31 L HA -0.025 4.313 4.340 -0.003 0.000 0.206 31 L C 2.738 179.615 176.870 0.011 0.000 1.087 31 L CA 1.192 56.043 54.840 0.019 0.000 0.767 31 L CB -0.431 41.641 42.059 0.022 0.000 0.917 31 L HN 0.176 nan 8.230 nan 0.000 0.441 32 R N 0.764 121.270 120.500 0.010 0.000 2.090 32 R HA -0.134 4.204 4.340 -0.003 0.000 0.228 32 R C 2.184 178.484 176.300 0.001 0.000 1.110 32 R CA 1.253 57.354 56.100 0.002 0.000 0.973 32 R CB -0.095 30.207 30.300 0.002 0.000 0.869 32 R HN 0.256 nan 8.270 nan 0.000 0.440 33 K N 0.403 120.806 120.400 0.005 0.000 2.439 33 K HA 0.052 4.370 4.320 -0.003 0.000 0.197 33 K C 1.499 178.102 176.600 0.005 0.000 1.041 33 K CA 1.450 57.740 56.287 0.005 0.000 0.970 33 K CB -0.060 32.445 32.500 0.008 0.000 0.773 33 K HN 0.040 nan 8.250 nan 0.000 0.479 34 A N 0.650 123.474 122.820 0.007 0.000 2.021 34 A HA 0.365 4.683 4.320 -0.003 0.000 0.216 34 A C 1.690 179.276 177.584 0.003 0.000 1.163 34 A CA 0.633 52.675 52.037 0.009 0.000 0.676 34 A CB -0.484 18.524 19.000 0.013 0.000 0.818 34 A HN 0.692 nan 8.150 nan 0.000 0.453 35 G N -1.532 107.266 108.800 -0.002 0.000 2.143 35 G HA2 -0.159 3.799 3.960 -0.003 0.000 0.175 35 G HA3 -0.159 3.799 3.960 -0.003 0.000 0.175 35 G C 0.670 175.561 174.900 -0.014 0.000 1.004 35 G CA 0.473 45.568 45.100 -0.008 0.000 0.671 35 G HN 0.872 nan 8.290 nan 0.000 0.512 36 L N 0.596 121.810 121.223 -0.015 0.000 1.990 36 L HA 0.046 4.384 4.340 -0.003 0.000 0.213 36 L C 2.692 179.537 176.870 -0.043 0.000 1.072 36 L CA 2.851 57.677 54.840 -0.023 0.000 0.755 36 L CB -0.425 41.623 42.059 -0.018 0.000 0.889 36 L HN 0.390 nan 8.230 nan 0.000 0.432 37 L N -1.102 120.094 121.223 -0.045 0.000 2.072 37 L HA -0.135 4.203 4.340 -0.003 0.000 0.205 37 L C 2.470 179.307 176.870 -0.056 0.000 1.079 37 L CA 1.174 55.977 54.840 -0.062 0.000 0.752 37 L CB -0.731 41.295 42.059 -0.055 0.000 0.906 37 L HN 0.261 nan 8.230 nan 0.000 0.436 38 E N 0.383 120.559 120.200 -0.040 0.000 2.208 38 E HA -0.127 4.221 4.350 -0.003 0.000 0.193 38 E C 2.070 178.651 176.600 -0.031 0.000 0.988 38 E CA 0.799 57.179 56.400 -0.033 0.000 0.828 38 E CB 0.056 29.742 29.700 -0.023 0.000 0.763 38 E HN 0.321 nan 8.360 nan 0.000 0.478 39 K N -0.152 120.230 120.400 -0.031 0.000 2.228 39 K HA 0.064 4.381 4.320 -0.003 0.000 0.202 39 K C 1.786 178.363 176.600 -0.038 0.000 1.051 39 K CA 0.442 56.712 56.287 -0.027 0.000 0.960 39 K CB 0.131 32.619 32.500 -0.019 0.000 0.743 39 K HN 0.123 nan 8.250 nan 0.000 0.458 40 L N 0.754 121.940 121.223 -0.061 0.000 2.156 40 L HA -0.114 4.224 4.340 -0.003 0.000 0.208 40 L C 2.072 178.895 176.870 -0.078 0.000 1.095 40 L CA 1.142 55.925 54.840 -0.094 0.000 0.770 40 L CB -0.158 41.798 42.059 -0.173 0.000 0.914 40 L HN 0.063 nan 8.230 nan 0.000 0.439 41 K N 0.133 120.495 120.400 -0.063 0.000 2.217 41 K HA -0.115 4.203 4.320 -0.003 0.000 0.202 41 K C 1.651 178.235 176.600 -0.027 0.000 1.051 41 K CA 0.786 57.045 56.287 -0.047 0.000 0.952 41 K CB 0.043 32.517 32.500 -0.043 0.000 0.736 41 K HN 0.333 nan 8.250 nan 0.000 0.453 42 E N 0.755 120.941 120.200 -0.023 0.000 2.515 42 E HA -0.122 4.226 4.350 -0.003 0.000 0.201 42 E C 0.389 176.988 176.600 -0.002 0.000 1.071 42 E CA 0.690 57.084 56.400 -0.008 0.000 0.880 42 E CB 0.166 29.862 29.700 -0.007 0.000 0.828 42 E HN 0.373 nan 8.360 nan 0.000 0.540 43 Q N -0.539 119.255 119.800 -0.010 0.000 3.106 43 Q HA 0.107 4.445 4.340 -0.003 0.000 0.247 43 Q C 0.724 176.729 176.000 0.008 0.000 1.033 43 Q CA -0.477 55.325 55.803 -0.002 0.000 0.888 43 Q CB 0.386 29.114 28.738 -0.017 0.000 1.586 43 Q HN -0.020 nan 8.270 nan 0.000 0.482 44 E N -0.692 119.522 120.200 0.023 0.000 2.515 44 E HA -0.026 4.322 4.350 -0.003 0.000 0.201 44 E C -0.328 176.290 176.600 0.029 0.000 1.071 44 E CA 0.244 56.668 56.400 0.040 0.000 0.880 44 E CB -0.374 29.369 29.700 0.071 0.000 0.828 44 E HN 0.277 nan 8.360 nan 0.000 0.540 45 C N 1.171 120.472 119.300 0.001 0.000 2.656 45 C HA 0.294 4.752 4.460 -0.003 0.000 0.391 45 C C 0.466 175.431 174.990 -0.042 0.000 1.300 45 C CA -0.501 58.496 59.018 -0.035 0.000 2.302 45 C CB 0.161 27.837 27.740 -0.107 0.000 2.655 45 C HN 0.454 nan 8.230 nan 0.000 0.656 46 D N 0.601 120.969 120.400 -0.053 0.000 2.502 46 D HA 0.320 4.958 4.640 -0.003 0.000 0.301 46 D C -0.196 176.064 176.300 -0.068 0.000 1.202 46 D CA -0.241 53.733 54.000 -0.045 0.000 0.878 46 D CB 0.309 41.098 40.800 -0.018 0.000 1.062 46 D HN 0.294 nan 8.370 nan 0.000 0.499 47 V N 2.391 122.249 119.914 -0.094 0.000 3.032 47 V HA 0.165 4.283 4.120 -0.003 0.000 0.307 47 V C 0.624 176.663 176.094 -0.090 0.000 1.097 47 V CA 0.239 62.474 62.300 -0.108 0.000 1.191 47 V CB 0.758 32.511 31.823 -0.115 0.000 0.964 47 V HN 0.356 nan 8.190 nan 0.000 0.494 48 K N 2.162 122.507 120.400 -0.092 0.000 2.897 48 K HA 0.202 4.520 4.320 -0.003 0.000 0.243 48 K C -0.861 175.564 176.600 -0.291 0.000 1.189 48 K CA -0.577 55.599 56.287 -0.186 0.000 1.032 48 K CB 0.789 33.197 32.500 -0.154 0.000 1.302 48 K HN 0.775 nan 8.250 nan 0.000 0.568 49 D N 0.833 121.103 120.400 -0.217 0.000 2.533 49 D HA -0.075 4.563 4.640 -0.003 0.000 0.236 49 D C -0.208 175.913 176.300 -0.299 0.000 1.137 49 D CA 0.547 54.458 54.000 -0.147 0.000 0.867 49 D CB 0.520 41.260 40.800 -0.100 0.000 1.170 49 D HN 0.342 nan 8.370 nan 0.000 0.474 50 Y N 1.799 122.080 120.300 -0.031 0.000 2.720 50 Y HA 0.309 4.857 4.550 -0.003 0.000 0.277 50 Y C 1.421 177.300 175.900 -0.035 0.000 1.144 50 Y CA 0.130 58.213 58.100 -0.028 0.000 1.221 50 Y CB 0.507 38.955 38.460 -0.020 0.000 1.163 50 Y HN 0.650 nan 8.280 nan 0.000 0.537 51 G N 0.799 109.622 108.800 0.037 0.000 2.801 51 G HA2 -0.286 3.672 3.960 -0.003 0.000 0.244 51 G HA3 -0.286 3.672 3.960 -0.003 0.000 0.244 51 G C -0.983 173.923 174.900 0.011 0.000 1.385 51 G CA -0.477 44.627 45.100 0.007 0.000 0.894 51 G HN 0.309 nan 8.290 nan 0.000 0.562 52 D N -0.116 120.269 120.400 -0.026 0.000 2.177 52 D HA 0.514 5.152 4.640 -0.003 0.000 0.247 52 D C 0.803 177.008 176.300 -0.158 0.000 1.063 52 D CA -0.438 53.531 54.000 -0.052 0.000 0.867 52 D CB 1.052 41.832 40.800 -0.034 0.000 1.168 52 D HN 0.527 nan 8.370 nan 0.000 0.445 53 L N 4.235 125.291 121.223 -0.279 0.000 2.418 53 L HA 0.247 4.585 4.340 -0.003 0.000 0.274 53 L C -1.864 174.464 176.870 -0.905 0.000 1.135 53 L CA -1.473 53.022 54.840 -0.574 0.000 0.870 53 L CB 0.084 41.736 42.059 -0.679 0.000 1.154 53 L HN 0.189 nan 8.230 nan 0.000 0.462 54 P HA 0.154 nan 4.420 nan 0.000 0.280 54 P C -0.810 176.272 177.300 -0.363 0.000 1.386 54 P CA -0.373 62.507 63.100 -0.366 0.000 0.899 54 P CB 0.209 31.802 31.700 -0.180 0.000 1.098 55 F N 2.307 122.274 119.950 0.029 0.000 2.467 55 F HA 0.273 4.798 4.527 -0.003 0.000 0.362 55 F C 1.501 177.313 175.800 0.021 0.000 1.090 55 F CA -0.695 57.318 58.000 0.021 0.000 1.202 55 F CB 0.163 39.224 39.000 0.102 0.000 1.113 55 F HN 0.337 nan 8.300 nan 0.000 0.541 56 A N 3.251 126.167 122.820 0.161 0.000 2.507 56 A HA -0.003 4.314 4.320 -0.003 0.000 0.281 56 A C 0.252 177.896 177.584 0.101 0.000 1.154 56 A CA -0.287 51.797 52.037 0.080 0.000 0.828 56 A CB -0.728 18.284 19.000 0.019 0.000 1.069 56 A HN 0.638 nan 8.150 nan 0.000 0.522 57 D N 2.670 123.130 120.400 0.099 0.000 2.371 57 D HA 0.173 4.811 4.640 -0.003 0.000 0.256 57 D C -0.016 176.323 176.300 0.065 0.000 1.193 57 D CA -0.072 53.987 54.000 0.098 0.000 0.881 57 D CB 0.397 41.247 40.800 0.083 0.000 1.143 57 D HN 0.322 nan 8.370 nan 0.000 0.473 58 I N 7.557 128.167 120.570 0.067 0.000 2.313 58 I HA 0.116 4.284 4.170 -0.003 0.000 0.286 58 I C -1.081 175.065 176.117 0.048 0.000 1.091 58 I CA -2.078 59.251 61.300 0.047 0.000 1.216 58 I CB 0.411 38.436 38.000 0.043 0.000 1.434 58 I HN 0.268 nan 8.210 nan 0.000 0.487 59 P HA -0.226 nan 4.420 nan 0.000 0.219 59 P C 0.565 177.887 177.300 0.036 0.000 1.158 59 P CA 1.458 64.579 63.100 0.035 0.000 0.895 59 P CB 0.362 32.079 31.700 0.028 0.000 0.792 60 N N 0.735 119.457 118.700 0.037 0.000 2.816 60 N HA 0.103 4.841 4.740 -0.003 0.000 0.236 60 N C -1.088 174.451 175.510 0.049 0.000 1.076 60 N CA -0.110 52.964 53.050 0.040 0.000 0.902 60 N CB -0.209 38.299 38.487 0.035 0.000 1.149 60 N HN -0.114 nan 8.380 nan 0.000 0.506 61 D N 0.929 121.363 120.400 0.057 0.000 2.551 61 D HA 0.117 4.755 4.640 -0.003 0.000 0.294 61 D C -0.193 176.157 176.300 0.085 0.000 1.201 61 D CA -0.115 53.929 54.000 0.073 0.000 0.941 61 D CB 0.418 41.267 40.800 0.081 0.000 0.995 61 D HN 0.134 nan 8.370 nan 0.000 0.502 62 S N 1.992 117.742 115.700 0.084 0.000 2.576 62 S HA 0.278 4.746 4.470 -0.003 0.000 0.272 62 S C -1.979 172.696 174.600 0.126 0.000 1.352 62 S CA -0.862 57.393 58.200 0.091 0.000 1.021 62 S CB 0.530 63.780 63.200 0.083 0.000 0.887 62 S HN 0.245 nan 8.310 nan 0.000 0.542 63 P HA 0.214 nan 4.420 nan 0.000 0.274 63 P C -1.171 176.280 177.300 0.251 0.000 1.264 63 P CA -0.104 63.092 63.100 0.160 0.000 0.795 63 P CB 0.277 32.038 31.700 0.101 0.000 1.064 64 F N 0.205 120.201 119.950 0.078 0.000 2.745 64 F HA 0.264 4.789 4.527 -0.004 0.000 0.343 64 F C 0.707 176.540 175.800 0.055 0.000 1.196 64 F CA -0.239 57.807 58.000 0.076 0.000 1.021 64 F CB 0.347 39.413 39.000 0.110 0.000 1.297 64 F HN 0.510 nan 8.300 nan 0.000 0.486 65 Q N 3.102 122.664 119.800 -0.396 0.000 1.972 65 Q HA -0.339 3.999 4.340 -0.003 0.000 0.352 65 Q C 1.046 176.945 176.000 -0.169 0.000 1.270 65 Q CA 2.873 58.444 55.803 -0.387 0.000 0.950 65 Q CB -1.306 27.052 28.738 -0.632 0.000 2.089 65 Q HN 0.870 nan 8.270 nan 0.000 0.757 66 I N -2.200 118.288 120.570 -0.137 0.000 4.526 66 I HA 0.300 4.468 4.170 -0.003 0.000 0.330 66 I C 0.114 176.244 176.117 0.021 0.000 1.323 66 I CA -0.238 61.038 61.300 -0.040 0.000 1.218 66 I CB 1.203 39.178 38.000 -0.042 0.000 1.233 66 I HN 0.071 nan 8.210 nan 0.000 0.430 67 V N 3.310 123.257 119.914 0.055 0.000 2.572 67 V HA 0.180 4.298 4.120 -0.003 0.000 0.291 67 V C 0.207 176.414 176.094 0.187 0.000 1.039 67 V CA 0.184 62.576 62.300 0.153 0.000 1.055 67 V CB 0.683 32.669 31.823 0.271 0.000 0.969 67 V HN 0.274 nan 8.190 nan 0.000 0.482 68 K N 3.253 123.747 120.400 0.156 0.000 2.123 68 K HA 0.425 4.743 4.320 -0.003 0.000 0.248 68 K C 0.490 177.200 176.600 0.183 0.000 0.969 68 K CA -0.722 55.653 56.287 0.147 0.000 0.882 68 K CB 0.649 33.200 32.500 0.086 0.000 1.080 68 K HN 0.726 nan 8.250 nan 0.000 0.441 69 N N 0.791 119.593 118.700 0.169 0.000 2.716 69 N HA -0.144 4.594 4.740 -0.003 0.000 0.250 69 N C -2.030 173.634 175.510 0.255 0.000 1.033 69 N CA 0.437 53.599 53.050 0.187 0.000 0.727 69 N CB -0.956 37.634 38.487 0.172 0.000 0.950 69 N HN 0.525 nan 8.380 nan 0.000 0.541 70 P HA -0.181 nan 4.420 nan 0.000 0.215 70 P C 1.281 178.673 177.300 0.155 0.000 1.153 70 P CA 1.365 64.738 63.100 0.455 0.000 0.853 70 P CB 0.101 32.060 31.700 0.431 0.000 0.788 71 R N -0.224 120.322 120.500 0.077 0.000 2.090 71 R HA 0.017 4.355 4.340 -0.003 0.000 0.228 71 R C 2.716 178.974 176.300 -0.070 0.000 1.110 71 R CA 1.340 57.418 56.100 -0.036 0.000 0.973 71 R CB -0.743 29.564 30.300 0.011 0.000 0.869 71 R HN 0.195 nan 8.270 nan 0.000 0.440 72 S N 0.403 116.128 115.700 0.042 0.000 2.345 72 S HA -0.084 4.384 4.470 -0.003 0.000 0.220 72 S C 2.135 176.723 174.600 -0.020 0.000 1.031 72 S CA 1.136 59.401 58.200 0.109 0.000 0.996 72 S CB -0.118 63.243 63.200 0.267 0.000 0.882 72 S HN 0.041 nan 8.310 nan 0.000 0.445 73 V N 1.742 121.729 119.914 0.121 0.000 2.223 73 V HA -0.125 3.993 4.120 -0.003 0.000 0.244 73 V C 2.723 178.549 176.094 -0.447 0.000 1.045 73 V CA 2.027 64.312 62.300 -0.024 0.000 1.000 73 V CB -1.618 30.442 31.823 0.395 0.000 0.635 73 V HN 0.577 nan 8.190 nan 0.000 0.445 74 G N -0.177 108.113 108.800 -0.850 0.000 2.545 74 G HA2 -0.409 3.548 3.960 -0.003 0.000 0.222 74 G HA3 -0.409 3.548 3.960 -0.003 0.000 0.222 74 G C 1.606 176.142 174.900 -0.607 0.000 1.126 74 G CA 1.667 45.889 45.100 -1.465 0.000 0.754 74 G HN 0.478 nan 8.290 nan 0.000 0.583 75 K N 0.932 121.039 120.400 -0.488 0.000 2.062 75 K HA 0.283 4.601 4.320 -0.003 0.000 0.205 75 K C 2.692 179.034 176.600 -0.430 0.000 1.051 75 K CA 1.363 57.404 56.287 -0.411 0.000 0.941 75 K CB -0.637 31.714 32.500 -0.249 0.000 0.719 75 K HN 0.164 nan 8.250 nan 0.000 0.440 76 A N -0.175 122.294 122.820 -0.584 0.000 2.019 76 A HA -0.102 4.216 4.320 -0.003 0.000 0.219 76 A C 2.144 179.439 177.584 -0.482 0.000 1.164 76 A CA 2.052 53.656 52.037 -0.721 0.000 0.644 76 A CB -0.586 17.281 19.000 -1.888 0.000 0.805 76 A HN 0.340 nan 8.150 nan 0.000 0.449 77 S N -0.881 114.573 115.700 -0.410 0.000 2.425 77 S HA -0.050 4.418 4.470 -0.003 0.000 0.225 77 S C 1.870 176.266 174.600 -0.339 0.000 1.024 77 S CA 0.593 58.707 58.200 -0.143 0.000 0.951 77 S CB -0.151 63.158 63.200 0.182 0.000 0.796 77 S HN 0.584 nan 8.310 nan 0.000 0.498 78 E N 1.697 121.415 120.200 -0.803 0.000 2.038 78 E HA -0.187 4.161 4.350 -0.003 0.000 0.195 78 E C 2.169 178.413 176.600 -0.593 0.000 1.000 78 E CA 1.208 56.817 56.400 -1.320 0.000 0.803 78 E CB -0.192 28.778 29.700 -1.216 0.000 0.750 78 E HN 0.603 nan 8.360 nan 0.000 0.448 79 Q N 0.134 119.734 119.800 -0.332 0.000 2.050 79 Q HA -0.179 4.159 4.340 -0.003 0.000 0.202 79 Q C 2.323 178.292 176.000 -0.052 0.000 0.980 79 Q CA 1.069 56.792 55.803 -0.134 0.000 0.840 79 Q CB -0.231 28.512 28.738 0.009 0.000 0.898 79 Q HN 0.143 nan 8.270 nan 0.000 0.424 80 L N 0.955 122.188 121.223 0.016 0.000 2.017 80 L HA -0.111 4.227 4.340 -0.003 0.000 0.208 80 L C 2.214 179.114 176.870 0.050 0.000 1.073 80 L CA 2.135 57.023 54.840 0.080 0.000 0.745 80 L CB -0.999 41.138 42.059 0.130 0.000 0.894 80 L HN 0.155 nan 8.230 nan 0.000 0.432 81 A N -0.756 122.081 122.820 0.029 0.000 1.978 81 A HA -0.107 4.211 4.320 -0.003 0.000 0.220 81 A C 2.288 179.904 177.584 0.054 0.000 1.170 81 A CA 1.635 53.730 52.037 0.098 0.000 0.636 81 A CB -1.421 17.698 19.000 0.199 0.000 0.810 81 A HN 0.552 nan 8.150 nan 0.000 0.448 82 G N -1.013 107.774 108.800 -0.020 0.000 2.408 82 G HA2 -0.103 3.855 3.960 -0.003 0.000 0.215 82 G HA3 -0.103 3.855 3.960 -0.003 0.000 0.215 82 G C 1.547 176.437 174.900 -0.016 0.000 1.156 82 G CA 1.040 46.129 45.100 -0.019 0.000 0.793 82 G HN 0.465 nan 8.290 nan 0.000 0.535 83 K N 0.027 120.413 120.400 -0.024 0.000 2.432 83 K HA 0.209 4.527 4.320 -0.003 0.000 0.196 83 K C 2.264 178.807 176.600 -0.095 0.000 1.038 83 K CA 0.215 56.472 56.287 -0.051 0.000 0.986 83 K CB -0.017 32.464 32.500 -0.032 0.000 0.782 83 K HN 0.201 nan 8.250 nan 0.000 0.485 84 V N -0.162 119.735 119.914 -0.028 0.000 2.300 84 V HA -0.054 4.064 4.120 -0.003 0.000 0.241 84 V C 2.057 178.142 176.094 -0.014 0.000 1.034 84 V CA 1.601 63.890 62.300 -0.019 0.000 1.021 84 V CB -0.466 31.410 31.823 0.089 0.000 0.662 84 V HN 0.334 nan 8.190 nan 0.000 0.458 85 A N -0.234 122.614 122.820 0.047 0.000 2.032 85 A HA -0.318 4.000 4.320 -0.003 0.000 0.221 85 A C 2.196 179.791 177.584 0.018 0.000 1.165 85 A CA 2.263 54.343 52.037 0.071 0.000 0.645 85 A CB -0.565 18.486 19.000 0.085 0.000 0.807 85 A HN 0.689 nan 8.150 nan 0.000 0.453 86 E N 0.116 120.296 120.200 -0.034 0.000 2.031 86 E HA -0.174 4.174 4.350 -0.003 0.000 0.193 86 E C 1.956 178.491 176.600 -0.108 0.000 0.994 86 E CA 2.126 58.491 56.400 -0.059 0.000 0.800 86 E CB -0.263 29.387 29.700 -0.082 0.000 0.752 86 E HN 0.612 nan 8.360 nan 0.000 0.447 87 V N -0.648 119.114 119.914 -0.253 0.000 2.809 87 V HA -0.101 4.017 4.120 -0.003 0.000 0.256 87 V C 1.898 177.940 176.094 -0.087 0.000 1.080 87 V CA 1.211 63.334 62.300 -0.295 0.000 1.102 87 V CB -0.332 31.171 31.823 -0.534 0.000 0.705 87 V HN 0.062 nan 8.190 nan 0.000 0.475 88 K N 1.638 122.019 120.400 -0.030 0.000 2.026 88 K HA -0.078 4.240 4.320 -0.003 0.000 0.208 88 K C 2.126 178.797 176.600 0.117 0.000 1.048 88 K CA 2.017 58.349 56.287 0.075 0.000 0.929 88 K CB -0.477 32.136 32.500 0.188 0.000 0.713 88 K HN 0.593 nan 8.250 nan 0.000 0.439 89 K N 0.725 121.168 120.400 0.073 0.000 2.155 89 K HA -0.001 4.317 4.320 -0.003 0.000 0.203 89 K C 1.476 178.111 176.600 0.059 0.000 1.052 89 K CA 0.728 57.051 56.287 0.061 0.000 0.948 89 K CB -0.102 32.422 32.500 0.040 0.000 0.728 89 K HN 0.054 nan 8.250 nan 0.000 0.448 90 N N 0.747 119.479 118.700 0.053 0.000 2.585 90 N HA -0.065 4.673 4.740 -0.003 0.000 0.188 90 N C 0.664 176.220 175.510 0.077 0.000 1.102 90 N CA 1.206 54.304 53.050 0.080 0.000 0.920 90 N CB -0.007 38.557 38.487 0.129 0.000 0.963 90 N HN 0.391 nan 8.380 nan 0.000 0.447 91 G N 0.677 109.518 108.800 0.070 0.000 2.289 91 G HA2 -0.301 3.657 3.960 -0.003 0.000 0.280 91 G HA3 -0.301 3.657 3.960 -0.003 0.000 0.280 91 G C -0.273 174.662 174.900 0.058 0.000 1.089 91 G CA -0.105 45.037 45.100 0.071 0.000 0.939 91 G HN 0.394 nan 8.290 nan 0.000 0.499 92 R N -1.285 119.239 120.500 0.040 0.000 2.774 92 R HA 0.584 4.921 4.340 -0.003 0.000 0.272 92 R C -0.056 176.234 176.300 -0.015 0.000 1.000 92 R CA -1.207 54.911 56.100 0.030 0.000 0.906 92 R CB 1.545 31.884 30.300 0.065 0.000 1.227 92 R HN 0.164 nan 8.270 nan 0.000 0.468 93 I N 2.305 122.882 120.570 0.013 0.000 2.363 93 I HA 0.032 4.200 4.170 -0.003 0.000 0.292 93 I C 0.417 176.535 176.117 0.002 0.000 1.075 93 I CA 0.036 61.345 61.300 0.014 0.000 1.333 93 I CB 0.979 39.097 38.000 0.198 0.000 1.415 93 I HN 0.604 nan 8.210 nan 0.000 0.502 94 S N 7.632 123.291 115.700 -0.069 0.000 2.465 94 S HA 0.251 4.719 4.470 -0.003 0.000 0.280 94 S C -0.360 174.248 174.600 0.013 0.000 1.232 94 S CA -0.711 57.460 58.200 -0.049 0.000 1.066 94 S CB 0.810 63.973 63.200 -0.062 0.000 0.929 94 S HN 0.603 nan 8.310 nan 0.000 0.494 95 L N 4.992 126.238 121.223 0.039 0.000 2.371 95 L HA 0.438 4.775 4.340 -0.003 0.000 0.262 95 L C -1.048 175.859 176.870 0.061 0.000 1.054 95 L CA -0.733 54.151 54.840 0.072 0.000 0.924 95 L CB 0.524 42.622 42.059 0.064 0.000 1.295 95 L HN 0.588 nan 8.230 nan 0.000 0.441 96 V N 5.926 125.880 119.914 0.066 0.000 2.405 96 V HA 0.126 4.244 4.120 -0.003 0.000 0.264 96 V C 0.610 176.753 176.094 0.081 0.000 1.048 96 V CA -0.164 62.188 62.300 0.088 0.000 0.966 96 V CB 1.117 33.012 31.823 0.120 0.000 1.015 96 V HN 0.573 nan 8.190 nan 0.000 0.477 97 L N 6.093 127.366 121.223 0.084 0.000 2.389 97 L HA 0.455 4.793 4.340 -0.003 0.000 0.265 97 L C 0.998 177.932 176.870 0.106 0.000 1.167 97 L CA 0.013 54.898 54.840 0.074 0.000 1.045 97 L CB 0.194 42.290 42.059 0.062 0.000 1.351 97 L HN 0.746 nan 8.230 nan 0.000 0.419 98 G N 0.350 109.214 108.800 0.108 0.000 2.412 98 G HA2 0.484 4.442 3.960 -0.003 0.000 0.318 98 G HA3 0.484 4.442 3.960 -0.003 0.000 0.318 98 G C 0.650 175.621 174.900 0.119 0.000 1.146 98 G CA 0.014 45.199 45.100 0.142 0.000 0.882 98 G HN 0.509 nan 8.290 nan 0.000 0.501 99 G N 0.773 109.659 108.800 0.143 0.000 2.707 99 G HA2 0.113 4.071 3.960 -0.003 0.000 0.192 99 G HA3 0.113 4.071 3.960 -0.003 0.000 0.192 99 G C 0.433 175.397 174.900 0.107 0.000 1.471 99 G CA 0.976 46.140 45.100 0.107 0.000 0.865 99 G HN 0.879 nan 8.290 nan 0.000 0.529 100 D N -2.662 117.814 120.400 0.127 0.000 2.313 100 D HA 0.161 4.799 4.640 -0.003 0.000 0.247 100 D C 0.855 177.319 176.300 0.274 0.000 1.094 100 D CA -0.457 53.658 54.000 0.193 0.000 0.925 100 D CB 0.740 41.639 40.800 0.166 0.000 1.188 100 D HN 0.472 nan 8.370 nan 0.000 0.430 101 H N -0.113 119.077 119.070 0.200 0.000 2.557 101 H HA -0.136 4.418 4.556 -0.003 0.000 0.287 101 H C 1.673 177.139 175.328 0.231 0.000 1.043 101 H CA 0.710 56.863 56.048 0.174 0.000 1.226 101 H CB 0.389 30.234 29.762 0.140 0.000 1.361 101 H HN 0.538 nan 8.280 nan 0.000 0.592 102 S N 0.059 115.987 115.700 0.380 0.000 2.442 102 S HA -0.133 4.335 4.470 -0.003 0.000 0.236 102 S C 1.660 176.403 174.600 0.238 0.000 1.007 102 S CA 0.793 59.167 58.200 0.291 0.000 0.965 102 S CB -0.287 63.105 63.200 0.321 0.000 0.773 102 S HN 0.324 nan 8.310 nan 0.000 0.504 103 L N 1.239 122.606 121.223 0.241 0.000 2.610 103 L HA 0.349 4.687 4.340 -0.003 0.000 0.232 103 L C 2.570 179.583 176.870 0.239 0.000 1.149 103 L CA 0.723 55.662 54.840 0.165 0.000 0.872 103 L CB -0.663 41.460 42.059 0.107 0.000 0.992 103 L HN 0.402 nan 8.230 nan 0.000 0.447 104 A N 0.158 123.171 122.820 0.321 0.000 2.019 104 A HA -0.148 4.170 4.320 -0.003 0.000 0.219 104 A C 2.248 180.009 177.584 0.294 0.000 1.164 104 A CA 1.426 53.685 52.037 0.370 0.000 0.644 104 A CB -0.537 18.763 19.000 0.500 0.000 0.805 104 A HN 0.409 nan 8.150 nan 0.000 0.449 105 I N -0.430 120.292 120.570 0.253 0.000 2.179 105 I HA -0.193 3.975 4.170 -0.003 0.000 0.242 105 I C 2.749 179.040 176.117 0.290 0.000 1.088 105 I CA 1.175 62.605 61.300 0.216 0.000 1.357 105 I CB -0.831 37.286 38.000 0.195 0.000 1.051 105 I HN 0.371 nan 8.210 nan 0.000 0.409 106 G N -0.083 108.919 108.800 0.337 0.000 2.480 106 G HA2 -0.322 3.636 3.960 -0.003 0.000 0.216 106 G HA3 -0.322 3.636 3.960 -0.003 0.000 0.216 106 G C 1.771 176.826 174.900 0.258 0.000 1.200 106 G CA 1.130 46.433 45.100 0.339 0.000 0.782 106 G HN 0.386 nan 8.290 nan 0.000 0.554 107 S N 0.338 116.182 115.700 0.241 0.000 2.359 107 S HA -0.141 4.327 4.470 -0.003 0.000 0.223 107 S C 2.440 177.175 174.600 0.226 0.000 1.039 107 S CA 1.571 59.938 58.200 0.278 0.000 1.042 107 S CB -0.352 63.067 63.200 0.365 0.000 0.915 107 S HN 0.351 nan 8.310 nan 0.000 0.439 108 I N 0.888 121.482 120.570 0.040 0.000 2.252 108 I HA -0.124 4.044 4.170 -0.003 0.000 0.245 108 I C 2.619 178.717 176.117 -0.031 0.000 1.102 108 I CA 1.198 62.361 61.300 -0.229 0.000 1.385 108 I CB -0.664 37.207 38.000 -0.215 0.000 1.064 108 I HN 0.314 nan 8.210 nan 0.000 0.414 109 S N 1.063 116.814 115.700 0.085 0.000 2.356 109 S HA -0.128 4.340 4.470 -0.003 0.000 0.223 109 S C 2.148 176.848 174.600 0.168 0.000 1.032 109 S CA 1.492 59.765 58.200 0.123 0.000 1.005 109 S CB -0.827 62.497 63.200 0.206 0.000 0.867 109 S HN 0.627 nan 8.310 nan 0.000 0.449 110 G N 0.525 109.453 108.800 0.214 0.000 2.422 110 G HA2 -0.253 3.705 3.960 -0.003 0.000 0.218 110 G HA3 -0.253 3.705 3.960 -0.003 0.000 0.218 110 G C 1.158 176.196 174.900 0.231 0.000 1.146 110 G CA 1.098 46.316 45.100 0.197 0.000 0.769 110 G HN 0.718 nan 8.290 nan 0.000 0.547 111 H N 0.398 119.546 119.070 0.130 0.000 2.363 111 H HA 0.168 4.722 4.556 -0.003 0.000 0.301 111 H C 2.696 178.126 175.328 0.170 0.000 1.074 111 H CA 0.830 56.972 56.048 0.158 0.000 1.354 111 H CB 0.056 29.938 29.762 0.199 0.000 1.397 111 H HN 0.305 nan 8.280 nan 0.000 0.516 112 A N 1.233 124.105 122.820 0.088 0.000 2.125 112 A HA -0.104 4.214 4.320 -0.003 0.000 0.219 112 A C 2.348 179.984 177.584 0.087 0.000 1.156 112 A CA 0.776 52.815 52.037 0.004 0.000 0.671 112 A CB -0.409 18.557 19.000 -0.057 0.000 0.794 112 A HN 0.479 nan 8.150 nan 0.000 0.459 113 R N -0.773 119.804 120.500 0.128 0.000 2.092 113 R HA -0.060 4.278 4.340 -0.003 0.000 0.231 113 R C 1.671 178.021 176.300 0.082 0.000 1.119 113 R CA 1.587 57.746 56.100 0.099 0.000 0.970 113 R CB -0.306 30.060 30.300 0.109 0.000 0.864 113 R HN 0.433 nan 8.270 nan 0.000 0.440 114 V N -0.538 119.461 119.914 0.141 0.000 3.052 114 V HA -0.038 4.080 4.120 -0.003 0.000 0.254 114 V C -0.147 175.834 176.094 -0.187 0.000 1.100 114 V CA 0.934 63.251 62.300 0.029 0.000 1.112 114 V CB -0.349 31.558 31.823 0.140 0.000 0.738 114 V HN 0.297 nan 8.190 nan 0.000 0.469 115 H N 0.078 119.222 119.070 0.124 0.000 2.651 115 H HA 0.267 4.821 4.556 -0.004 0.000 0.252 115 H C -2.145 173.185 175.328 0.003 0.000 1.365 115 H CA -1.426 54.676 56.048 0.092 0.000 1.539 115 H CB 0.975 30.853 29.762 0.193 0.000 1.621 115 H HN 0.040 nan 8.280 nan 0.000 0.526 116 P HA -0.112 nan 4.420 nan 0.000 0.239 116 P C 0.435 177.740 177.300 0.008 0.000 1.184 116 P CA 0.902 64.013 63.100 0.017 0.000 0.760 116 P CB 0.569 32.274 31.700 0.008 0.000 0.884 117 D N -0.075 120.347 120.400 0.037 0.000 2.367 117 D HA -0.018 4.620 4.640 -0.003 0.000 0.207 117 D C 1.089 177.402 176.300 0.023 0.000 1.034 117 D CA -0.139 53.877 54.000 0.028 0.000 0.861 117 D CB -0.955 39.871 40.800 0.044 0.000 0.943 117 D HN 0.097 nan 8.370 nan 0.000 0.515 118 L N 0.536 121.766 121.223 0.013 0.000 2.581 118 L HA 0.354 4.692 4.340 -0.003 0.000 0.299 118 L C 0.430 177.298 176.870 -0.005 0.000 1.261 118 L CA 0.069 54.897 54.840 -0.019 0.000 0.866 118 L CB -0.148 41.765 42.059 -0.244 0.000 1.113 118 L HN -0.022 nan 8.230 nan 0.000 0.514 119 G N 2.316 111.142 108.800 0.044 0.000 2.420 119 G HA2 0.639 4.597 3.960 -0.003 0.000 0.331 119 G HA3 0.639 4.597 3.960 -0.003 0.000 0.331 119 G C -1.082 173.884 174.900 0.110 0.000 1.168 119 G CA -0.732 44.406 45.100 0.063 0.000 0.936 119 G HN 0.705 nan 8.290 nan 0.000 0.479 120 V N 2.652 122.635 119.914 0.116 0.000 2.459 120 V HA 0.443 4.561 4.120 -0.003 0.000 0.295 120 V C -0.078 176.132 176.094 0.194 0.000 1.029 120 V CA -0.592 61.821 62.300 0.188 0.000 0.874 120 V CB 1.470 33.398 31.823 0.175 0.000 0.985 120 V HN 0.577 nan 8.190 nan 0.000 0.438 121 I N 4.237 124.950 120.570 0.239 0.000 2.382 121 I HA 0.323 4.491 4.170 -0.003 0.000 0.286 121 I C -0.854 175.448 176.117 0.307 0.000 1.002 121 I CA -0.279 61.154 61.300 0.222 0.000 1.135 121 I CB 1.576 39.671 38.000 0.159 0.000 1.288 121 I HN 0.671 nan 8.210 nan 0.000 0.448 122 W N 8.173 129.530 121.300 0.095 0.000 2.394 122 W HA 0.444 5.103 4.660 -0.002 0.000 0.312 122 W C -1.386 175.248 176.519 0.191 0.000 0.981 122 W CA -0.507 56.936 57.345 0.163 0.000 1.519 122 W CB 1.508 31.039 29.460 0.118 0.000 1.304 122 W HN 0.119 nan 8.180 nan 0.000 0.412 123 V N 6.417 126.366 119.914 0.059 0.000 2.432 123 V HA 0.271 4.388 4.120 -0.003 0.000 0.271 123 V C 0.034 176.006 176.094 -0.204 0.000 1.046 123 V CA 0.504 62.754 62.300 -0.083 0.000 0.945 123 V CB 1.090 32.733 31.823 -0.299 0.000 0.992 123 V HN 0.440 nan 8.190 nan 0.000 0.471 124 D N 3.128 123.512 120.400 -0.028 0.000 2.783 124 D HA 0.368 5.006 4.640 -0.003 0.000 0.253 124 D C 0.252 176.514 176.300 -0.064 0.000 1.206 124 D CA 0.032 54.020 54.000 -0.021 0.000 0.740 124 D CB 2.107 43.058 40.800 0.251 0.000 1.313 124 D HN 0.426 nan 8.370 nan 0.000 0.427 125 A N 1.197 123.872 122.820 -0.241 0.000 2.169 125 A HA 0.174 4.492 4.320 -0.003 0.000 0.212 125 A C 0.198 177.425 177.584 -0.596 0.000 1.153 125 A CA 0.969 52.747 52.037 -0.432 0.000 0.756 125 A CB -0.333 18.326 19.000 -0.568 0.000 0.813 125 A HN 0.519 nan 8.150 nan 0.000 0.471 126 H N -2.779 116.303 119.070 0.019 0.000 2.731 126 H HA 0.429 4.982 4.556 -0.004 0.000 0.368 126 H C 1.193 176.481 175.328 -0.066 0.000 1.168 126 H CA -0.029 56.002 56.048 -0.028 0.000 1.181 126 H CB 1.368 31.124 29.762 -0.009 0.000 1.743 126 H HN 0.105 nan 8.280 nan 0.000 0.547 127 T N -2.819 111.655 114.554 -0.133 0.000 3.035 127 T HA -0.027 4.321 4.350 -0.003 0.000 0.259 127 T C 0.178 174.742 174.700 -0.227 0.000 1.078 127 T CA 0.398 62.192 62.100 -0.509 0.000 1.132 127 T CB -0.184 68.300 68.868 -0.639 0.000 0.900 127 T HN 0.684 nan 8.240 nan 0.000 0.480 128 D N 0.617 120.986 120.400 -0.052 0.000 2.708 128 D HA -0.120 4.518 4.640 -0.003 0.000 0.236 128 D C -0.073 176.173 176.300 -0.091 0.000 1.146 128 D CA 0.241 54.225 54.000 -0.025 0.000 0.662 128 D CB -1.274 39.586 40.800 0.100 0.000 1.059 128 D HN 0.396 nan 8.370 nan 0.000 0.428 129 I N 0.202 120.717 120.570 -0.092 0.000 3.816 129 I HA 0.048 4.216 4.170 -0.003 0.000 0.334 129 I C 0.202 176.303 176.117 -0.027 0.000 1.551 129 I CA -0.133 61.125 61.300 -0.069 0.000 1.153 129 I CB -0.138 37.817 38.000 -0.076 0.000 1.197 129 I HN -0.085 nan 8.210 nan 0.000 0.439 130 N N 1.669 120.368 118.700 -0.001 0.000 2.530 130 N HA 0.196 4.934 4.740 -0.003 0.000 0.277 130 N C 0.437 175.976 175.510 0.048 0.000 1.168 130 N CA 0.247 53.307 53.050 0.017 0.000 0.979 130 N CB 1.417 39.920 38.487 0.027 0.000 1.141 130 N HN 0.250 nan 8.380 nan 0.000 0.459 131 T N -1.596 112.964 114.554 0.010 0.000 2.937 131 T HA 0.435 4.783 4.350 -0.003 0.000 0.283 131 T C -1.934 172.772 174.700 0.010 0.000 1.012 131 T CA -1.795 60.286 62.100 -0.032 0.000 0.997 131 T CB 1.898 70.701 68.868 -0.108 0.000 1.136 131 T HN 0.069 nan 8.240 nan 0.000 0.551 132 P HA 0.048 nan 4.420 nan 0.000 0.218 132 P C 0.945 178.218 177.300 -0.045 0.000 1.148 132 P CA 0.778 63.903 63.100 0.042 0.000 0.822 132 P CB -0.123 31.659 31.700 0.136 0.000 0.784 133 L N -1.599 119.584 121.223 -0.067 0.000 2.612 133 L HA 0.128 4.466 4.340 -0.003 0.000 0.230 133 L C 1.544 178.378 176.870 -0.061 0.000 1.140 133 L CA 1.209 56.001 54.840 -0.080 0.000 0.896 133 L CB -1.351 40.658 42.059 -0.084 0.000 1.065 133 L HN 0.078 nan 8.230 nan 0.000 0.447 134 T N -7.563 106.966 114.554 -0.042 0.000 2.986 134 T HA 0.097 4.445 4.350 -0.003 0.000 0.264 134 T C 0.870 175.559 174.700 -0.019 0.000 0.964 134 T CA -0.014 62.066 62.100 -0.034 0.000 0.895 134 T CB -0.002 68.848 68.868 -0.030 0.000 1.163 134 T HN 0.023 nan 8.240 nan 0.000 0.517 135 T N 2.305 116.856 114.554 -0.005 0.000 2.913 135 T HA 0.404 4.752 4.350 -0.003 0.000 0.297 135 T C 1.540 176.240 174.700 0.000 0.000 1.029 135 T CA 0.652 62.758 62.100 0.010 0.000 1.104 135 T CB 1.277 70.169 68.868 0.039 0.000 0.964 135 T HN 0.523 nan 8.240 nan 0.000 0.532 136 T N 0.148 114.705 114.554 0.005 0.000 2.990 136 T HA 0.003 4.351 4.350 -0.003 0.000 0.237 136 T C 2.293 176.998 174.700 0.009 0.000 1.009 136 T CA 0.845 62.945 62.100 0.001 0.000 1.195 136 T CB -0.939 67.928 68.868 -0.001 0.000 0.885 136 T HN 0.605 nan 8.240 nan 0.000 0.424 137 S N 1.288 117.000 115.700 0.020 0.000 2.419 137 S HA 0.236 4.704 4.470 -0.003 0.000 0.233 137 S C 2.105 176.724 174.600 0.032 0.000 1.016 137 S CA 0.998 59.213 58.200 0.026 0.000 0.974 137 S CB -1.301 61.923 63.200 0.040 0.000 0.786 137 S HN 1.723 nan 8.310 nan 0.000 0.492 138 G N 1.493 110.319 108.800 0.043 0.000 2.143 138 G HA2 -0.223 3.735 3.960 -0.003 0.000 0.248 138 G HA3 -0.223 3.735 3.960 -0.003 0.000 0.248 138 G C -0.351 174.596 174.900 0.080 0.000 0.991 138 G CA 0.024 45.158 45.100 0.055 0.000 0.689 138 G HN 0.575 nan 8.290 nan 0.000 0.522 139 N N 0.164 118.920 118.700 0.094 0.000 2.419 139 N HA 0.416 5.154 4.740 -0.003 0.000 0.264 139 N C 1.485 177.113 175.510 0.196 0.000 1.031 139 N CA -0.480 52.636 53.050 0.109 0.000 0.951 139 N CB 1.522 40.045 38.487 0.060 0.000 1.101 139 N HN 0.128 nan 8.380 nan 0.000 0.488 140 L N 1.510 122.834 121.223 0.168 0.000 2.265 140 L HA -0.164 4.174 4.340 -0.003 0.000 0.215 140 L C 2.032 179.032 176.870 0.217 0.000 1.117 140 L CA 1.051 55.981 54.840 0.151 0.000 0.782 140 L CB -0.422 41.713 42.059 0.126 0.000 0.914 140 L HN 0.720 nan 8.230 nan 0.000 0.441 141 H N -2.480 116.645 119.070 0.093 0.000 2.561 141 H HA 0.005 4.559 4.556 -0.003 0.000 0.278 141 H C 1.405 176.803 175.328 0.117 0.000 1.014 141 H CA 0.476 56.601 56.048 0.128 0.000 1.211 141 H CB -0.060 29.779 29.762 0.129 0.000 1.365 141 H HN 0.209 nan 8.280 nan 0.000 0.594 142 G N 0.176 109.032 108.800 0.094 0.000 4.222 142 G HA2 0.181 4.139 3.960 -0.003 0.000 0.301 142 G HA3 0.181 4.139 3.960 -0.003 0.000 0.301 142 G C 0.097 175.018 174.900 0.035 0.000 1.171 142 G CA -0.385 44.683 45.100 -0.054 0.000 0.937 142 G HN 0.482 nan 8.290 nan 0.000 0.557 143 Q N -0.357 119.485 119.800 0.070 0.000 1.985 143 Q HA 0.080 4.418 4.340 -0.003 0.000 0.199 143 Q C -1.523 174.545 176.000 0.114 0.000 0.776 143 Q CA -0.640 55.232 55.803 0.116 0.000 0.988 143 Q CB 1.422 30.287 28.738 0.211 0.000 1.224 143 Q HN 0.291 nan 8.270 nan 0.000 0.432 144 P HA -0.154 nan 4.420 nan 0.000 0.215 144 P C 1.386 178.711 177.300 0.043 0.000 1.157 144 P CA 1.147 64.281 63.100 0.056 0.000 0.868 144 P CB 0.224 32.036 31.700 0.186 0.000 0.788 145 V N 1.429 121.257 119.914 -0.142 0.000 2.407 145 V HA -0.219 3.899 4.120 -0.003 0.000 0.248 145 V C 3.088 179.135 176.094 -0.078 0.000 1.055 145 V CA 2.439 64.588 62.300 -0.252 0.000 1.049 145 V CB -1.795 29.722 31.823 -0.511 0.000 0.662 145 V HN 0.323 nan 8.190 nan 0.000 0.455 146 S N 0.087 115.792 115.700 0.008 0.000 2.382 146 S HA -0.178 4.290 4.470 -0.003 0.000 0.228 146 S C 1.805 176.404 174.600 -0.002 0.000 1.027 146 S CA 1.448 59.647 58.200 -0.001 0.000 0.991 146 S CB -0.704 62.495 63.200 -0.001 0.000 0.823 146 S HN 0.467 nan 8.310 nan 0.000 0.469 147 F N 1.292 121.172 119.950 -0.117 0.000 2.604 147 F HA 0.363 4.888 4.527 -0.002 0.000 0.298 147 F C 1.836 177.564 175.800 -0.121 0.000 1.131 147 F CA 0.286 58.209 58.000 -0.129 0.000 1.457 147 F CB -0.241 38.678 39.000 -0.135 0.000 1.095 147 F HN 0.203 nan 8.300 nan 0.000 0.574 148 L N -1.271 119.992 121.223 0.066 0.000 2.286 148 L HA 0.104 4.442 4.340 -0.003 0.000 0.203 148 L C 0.800 177.641 176.870 -0.048 0.000 1.068 148 L CA 0.056 54.892 54.840 -0.006 0.000 0.811 148 L CB -0.250 41.801 42.059 -0.013 0.000 0.989 148 L HN -0.153 nan 8.230 nan 0.000 0.467 149 L N 0.887 122.072 121.223 -0.063 0.000 2.514 149 L HA -0.056 4.282 4.340 -0.003 0.000 0.280 149 L C 1.327 178.156 176.870 -0.068 0.000 1.223 149 L CA 0.291 55.089 54.840 -0.071 0.000 0.864 149 L CB 0.488 42.501 42.059 -0.076 0.000 1.118 149 L HN 0.166 nan 8.230 nan 0.000 0.494 150 K N 1.601 121.965 120.400 -0.060 0.000 2.137 150 K HA -0.094 4.224 4.320 -0.003 0.000 0.202 150 K C 1.488 178.054 176.600 -0.056 0.000 1.052 150 K CA 0.921 57.174 56.287 -0.056 0.000 0.961 150 K CB 0.163 32.634 32.500 -0.047 0.000 0.741 150 K HN 0.510 nan 8.250 nan 0.000 0.452 151 E N 0.940 121.108 120.200 -0.053 0.000 2.338 151 E HA -0.079 4.269 4.350 -0.003 0.000 0.197 151 E C 1.365 177.932 176.600 -0.054 0.000 1.007 151 E CA 0.687 57.057 56.400 -0.050 0.000 0.849 151 E CB 0.029 29.701 29.700 -0.047 0.000 0.774 151 E HN 0.221 nan 8.360 nan 0.000 0.506 152 L N -0.106 121.077 121.223 -0.067 0.000 2.585 152 L HA 0.138 4.476 4.340 -0.003 0.000 0.226 152 L C 0.851 177.662 176.870 -0.098 0.000 1.113 152 L CA -0.177 54.616 54.840 -0.078 0.000 0.876 152 L CB 0.152 42.158 42.059 -0.089 0.000 1.072 152 L HN -0.082 nan 8.230 nan 0.000 0.468 153 K N 1.048 121.392 120.400 -0.093 0.000 2.395 153 K HA 0.208 4.526 4.320 -0.003 0.000 0.283 153 K C 0.835 177.387 176.600 -0.079 0.000 1.068 153 K CA 0.946 57.173 56.287 -0.099 0.000 1.039 153 K CB 0.168 32.618 32.500 -0.083 0.000 0.924 153 K HN 0.236 nan 8.250 nan 0.000 0.468 154 G N 3.852 112.601 108.800 -0.085 0.000 2.367 154 G HA2 -0.144 3.813 3.960 -0.003 0.000 0.181 154 G HA3 -0.144 3.813 3.960 -0.003 0.000 0.181 154 G C 0.650 175.511 174.900 -0.064 0.000 1.000 154 G CA -0.386 44.676 45.100 -0.063 0.000 0.693 154 G HN 0.554 nan 8.290 nan 0.000 0.480 155 K N -0.447 119.902 120.400 -0.084 0.000 2.370 155 K HA 0.401 4.719 4.320 -0.003 0.000 0.194 155 K C 0.372 176.900 176.600 -0.120 0.000 1.070 155 K CA 0.073 56.311 56.287 -0.083 0.000 0.998 155 K CB 0.885 33.341 32.500 -0.073 0.000 0.911 155 K HN 0.358 nan 8.250 nan 0.000 0.533 156 I N 4.665 125.131 120.570 -0.174 0.000 2.325 156 I HA 0.135 4.303 4.170 -0.003 0.000 0.291 156 I C -1.998 174.009 176.117 -0.183 0.000 1.019 156 I CA -2.652 58.486 61.300 -0.270 0.000 1.302 156 I CB 0.862 38.574 38.000 -0.480 0.000 1.401 156 I HN -0.009 nan 8.210 nan 0.000 0.485 157 P HA 0.185 nan 4.420 nan 0.000 0.279 157 P C -0.916 176.391 177.300 0.011 0.000 1.252 157 P CA -0.578 62.552 63.100 0.051 0.000 0.811 157 P CB 0.805 32.639 31.700 0.223 0.000 1.035 158 D N 0.915 121.319 120.400 0.006 0.000 2.359 158 D HA 0.071 4.709 4.640 -0.003 0.000 0.273 158 D C 0.007 176.049 176.300 -0.431 0.000 1.362 158 D CA 0.345 54.281 54.000 -0.106 0.000 1.010 158 D CB -0.097 40.673 40.800 -0.048 0.000 1.090 158 D HN 0.030 nan 8.370 nan 0.000 0.521 159 V N 4.942 124.603 119.914 -0.423 0.000 2.405 159 V HA 0.113 4.231 4.120 -0.003 0.000 0.264 159 V C -1.875 174.123 176.094 -0.161 0.000 1.048 159 V CA -1.630 60.210 62.300 -0.768 0.000 0.966 159 V CB 0.654 32.349 31.823 -0.214 0.000 1.015 159 V HN 0.252 nan 8.190 nan 0.000 0.477 160 P HA 0.082 nan 4.420 nan 0.000 0.261 160 P C 1.072 178.460 177.300 0.147 0.000 1.165 160 P CA 1.774 64.856 63.100 -0.030 0.000 0.759 160 P CB 0.352 32.032 31.700 -0.033 0.000 0.772 161 G N 1.980 110.830 108.800 0.084 0.000 2.213 161 G HA2 -0.260 3.698 3.960 -0.003 0.000 0.236 161 G HA3 -0.260 3.698 3.960 -0.003 0.000 0.236 161 G C 0.172 175.015 174.900 -0.094 0.000 0.991 161 G CA -0.423 44.627 45.100 -0.083 0.000 0.629 161 G HN 0.431 nan 8.290 nan 0.000 0.517 162 F N 2.220 122.288 119.950 0.197 0.000 2.831 162 F HA 0.439 4.964 4.527 -0.004 0.000 0.355 162 F C 1.639 177.408 175.800 -0.052 0.000 1.341 162 F CA 0.091 58.174 58.000 0.137 0.000 1.201 162 F CB 0.704 39.809 39.000 0.174 0.000 1.058 162 F HN 0.175 nan 8.300 nan 0.000 0.514 163 S N -0.427 115.395 115.700 0.203 0.000 2.458 163 S HA -0.096 4.372 4.470 -0.003 0.000 0.223 163 S C 1.824 176.456 174.600 0.054 0.000 1.019 163 S CA 0.078 58.336 58.200 0.097 0.000 0.937 163 S CB -0.636 62.633 63.200 0.116 0.000 0.788 163 S HN 0.660 nan 8.310 nan 0.000 0.511 164 W N 2.537 123.864 121.300 0.045 0.000 2.392 164 W HA 0.200 4.858 4.660 -0.002 0.000 0.279 164 W C -0.136 176.419 176.519 0.059 0.000 1.225 164 W CA -0.238 57.127 57.345 0.033 0.000 1.233 164 W CB -1.374 28.089 29.460 0.005 0.000 1.122 164 W HN -0.032 nan 8.180 nan 0.000 0.561 165 V N 4.299 123.607 119.914 -1.009 0.000 2.486 165 V HA -0.043 4.075 4.120 -0.003 0.000 0.290 165 V C 0.741 176.626 176.094 -0.348 0.000 0.991 165 V CA 1.347 63.108 62.300 -0.899 0.000 1.142 165 V CB -0.600 30.846 31.823 -0.628 0.000 0.926 165 V HN 0.192 nan 8.190 nan 0.000 0.472 166 T N 4.752 119.158 114.554 -0.247 0.000 2.874 166 T HA 0.439 4.787 4.350 -0.003 0.000 0.321 166 T C -2.382 172.256 174.700 -0.102 0.000 1.075 166 T CA -2.172 59.859 62.100 -0.114 0.000 0.966 166 T CB 1.021 69.863 68.868 -0.043 0.000 1.001 166 T HN 0.418 nan 8.240 nan 0.000 0.476 167 P HA 0.032 nan 4.420 nan 0.000 0.255 167 P C 0.986 178.252 177.300 -0.056 0.000 1.161 167 P CA -0.284 62.771 63.100 -0.075 0.000 0.768 167 P CB -0.091 31.564 31.700 -0.074 0.000 0.746 168 C N 3.376 122.645 119.300 -0.051 0.000 2.689 168 C HA 0.324 4.782 4.460 -0.003 0.000 0.336 168 C C 1.058 176.019 174.990 -0.047 0.000 1.304 168 C CA -0.320 58.673 59.018 -0.043 0.000 1.860 168 C CB -1.151 26.567 27.740 -0.037 0.000 2.405 168 C HN 0.545 nan 8.230 nan 0.000 0.557 169 I N 2.389 122.928 120.570 -0.053 0.000 2.354 169 I HA 0.611 4.779 4.170 -0.003 0.000 0.292 169 I C 0.011 176.096 176.117 -0.052 0.000 0.989 169 I CA -0.183 61.085 61.300 -0.053 0.000 1.188 169 I CB 1.511 39.476 38.000 -0.059 0.000 1.342 169 I HN 0.256 nan 8.210 nan 0.000 0.457 170 S N 4.383 120.057 115.700 -0.044 0.000 2.610 170 S HA 0.552 5.020 4.470 -0.003 0.000 0.273 170 S C 1.314 175.891 174.600 -0.039 0.000 1.274 170 S CA -0.201 57.974 58.200 -0.041 0.000 1.023 170 S CB 1.828 65.007 63.200 -0.035 0.000 0.962 170 S HN 0.943 nan 8.310 nan 0.000 0.523 171 A N 2.177 124.974 122.820 -0.038 0.000 1.997 171 A HA -0.212 4.106 4.320 -0.003 0.000 0.221 171 A C 2.106 179.694 177.584 0.007 0.000 1.172 171 A CA 2.007 54.027 52.037 -0.029 0.000 0.645 171 A CB -1.035 17.950 19.000 -0.026 0.000 0.813 171 A HN 1.019 nan 8.150 nan 0.000 0.454 172 K N -1.041 119.366 120.400 0.010 0.000 2.365 172 K HA -0.062 4.256 4.320 -0.003 0.000 0.199 172 K C -0.405 176.225 176.600 0.050 0.000 1.045 172 K CA 1.364 57.672 56.287 0.035 0.000 0.962 172 K CB -0.016 32.471 32.500 -0.022 0.000 0.759 172 K HN 0.315 nan 8.250 nan 0.000 0.469 173 D N 1.153 121.572 120.400 0.031 0.000 2.772 173 D HA 0.231 4.869 4.640 -0.003 0.000 0.272 173 D C -0.562 175.772 176.300 0.057 0.000 1.314 173 D CA -0.066 53.959 54.000 0.041 0.000 0.835 173 D CB 0.445 41.245 40.800 0.001 0.000 1.080 173 D HN 0.273 nan 8.370 nan 0.000 0.482 174 I N 0.194 120.798 120.570 0.057 0.000 2.722 174 I HA 0.329 4.497 4.170 -0.003 0.000 0.295 174 I C -1.665 174.419 176.117 -0.055 0.000 1.161 174 I CA -0.824 60.462 61.300 -0.024 0.000 1.032 174 I CB 2.452 40.350 38.000 -0.170 0.000 1.244 174 I HN -0.363 nan 8.210 nan 0.000 0.421 175 V N 6.640 126.533 119.914 -0.035 0.000 2.656 175 V HA 0.451 4.569 4.120 -0.003 0.000 0.307 175 V C -1.242 174.880 176.094 0.046 0.000 1.051 175 V CA -0.592 61.714 62.300 0.010 0.000 0.893 175 V CB 1.788 33.703 31.823 0.154 0.000 0.999 175 V HN 0.503 nan 8.190 nan 0.000 0.426 176 Y N 4.169 124.608 120.300 0.232 0.000 2.342 176 Y HA 0.723 5.271 4.550 -0.004 0.000 0.334 176 Y C 0.142 176.227 175.900 0.308 0.000 1.067 176 Y CA -1.067 57.196 58.100 0.273 0.000 1.128 176 Y CB 1.627 40.211 38.460 0.206 0.000 1.200 176 Y HN 0.417 nan 8.280 nan 0.000 0.464 177 I N 1.725 122.557 120.570 0.436 0.000 2.548 177 I HA 0.465 4.633 4.170 -0.003 0.000 0.287 177 I C 0.379 176.611 176.117 0.191 0.000 1.103 177 I CA -0.540 60.944 61.300 0.307 0.000 1.049 177 I CB 2.038 40.159 38.000 0.202 0.000 1.232 177 I HN 0.791 nan 8.210 nan 0.000 0.429 178 G N 5.103 113.999 108.800 0.160 0.000 2.163 178 G HA2 -0.169 3.789 3.960 -0.003 0.000 0.213 178 G HA3 -0.169 3.789 3.960 -0.003 0.000 0.213 178 G C 0.047 174.957 174.900 0.017 0.000 0.991 178 G CA -0.683 44.456 45.100 0.065 0.000 0.653 178 G HN 0.456 nan 8.290 nan 0.000 0.518 179 L N 0.313 121.559 121.223 0.038 0.000 2.485 179 L HA 0.455 4.793 4.340 -0.003 0.000 0.275 179 L C 1.677 178.510 176.870 -0.061 0.000 1.207 179 L CA 1.021 55.829 54.840 -0.055 0.000 0.855 179 L CB 0.540 42.542 42.059 -0.095 0.000 1.114 179 L HN 0.529 nan 8.230 nan 0.000 0.485 180 R N 0.586 121.021 120.500 -0.107 0.000 2.361 180 R HA 0.105 4.443 4.340 -0.003 0.000 0.233 180 R C -0.828 175.427 176.300 -0.076 0.000 0.668 180 R CA -0.278 55.775 56.100 -0.078 0.000 0.890 180 R CB 0.075 30.342 30.300 -0.055 0.000 1.565 180 R HN 0.614 nan 8.270 nan 0.000 0.480 181 D N 1.339 121.688 120.400 -0.085 0.000 2.714 181 D HA 0.236 4.874 4.640 -0.003 0.000 0.264 181 D C -1.277 175.043 176.300 0.034 0.000 1.231 181 D CA -0.237 53.764 54.000 0.002 0.000 0.802 181 D CB 1.502 42.359 40.800 0.095 0.000 1.319 181 D HN 0.071 nan 8.370 nan 0.000 0.528 182 V N 1.518 121.406 119.914 -0.044 0.000 2.472 182 V HA 0.417 4.535 4.120 -0.003 0.000 0.290 182 V C 0.413 176.484 176.094 -0.039 0.000 1.037 182 V CA -0.849 61.414 62.300 -0.061 0.000 0.908 182 V CB 1.724 33.470 31.823 -0.129 0.000 0.985 182 V HN 0.326 nan 8.190 nan 0.000 0.454 183 D N 5.146 125.534 120.400 -0.021 0.000 2.372 183 D HA 0.241 4.879 4.640 -0.003 0.000 0.243 183 D C -1.489 174.818 176.300 0.012 0.000 1.121 183 D CA -1.222 52.772 54.000 -0.009 0.000 0.898 183 D CB 1.355 42.151 40.800 -0.008 0.000 1.202 183 D HN 0.275 nan 8.370 nan 0.000 0.428 184 P HA -0.155 nan 4.420 nan 0.000 0.216 184 P C 1.296 178.647 177.300 0.084 0.000 1.154 184 P CA 1.443 64.569 63.100 0.042 0.000 0.865 184 P CB 0.204 31.910 31.700 0.010 0.000 0.789 185 G N -0.290 108.533 108.800 0.039 0.000 2.402 185 G HA2 -0.225 3.733 3.960 -0.003 0.000 0.216 185 G HA3 -0.225 3.733 3.960 -0.003 0.000 0.216 185 G C 1.406 176.354 174.900 0.080 0.000 1.162 185 G CA 0.554 45.681 45.100 0.045 0.000 0.777 185 G HN 0.291 nan 8.290 nan 0.000 0.539 186 E N -0.408 119.812 120.200 0.034 0.000 2.110 186 E HA -0.164 4.184 4.350 -0.003 0.000 0.193 186 E C 2.119 178.713 176.600 -0.010 0.000 0.988 186 E CA 0.748 57.144 56.400 -0.007 0.000 0.804 186 E CB -0.341 29.325 29.700 -0.057 0.000 0.745 186 E HN 0.604 nan 8.360 nan 0.000 0.458 187 H N -0.300 118.728 119.070 -0.071 0.000 2.387 187 H HA -0.189 4.366 4.556 -0.003 0.000 0.299 187 H C 1.961 177.268 175.328 -0.035 0.000 1.090 187 H CA 1.493 57.479 56.048 -0.103 0.000 1.332 187 H CB 0.019 29.730 29.762 -0.086 0.000 1.386 187 H HN 0.242 nan 8.280 nan 0.000 0.516 188 Y N 0.933 121.142 120.300 -0.152 0.000 2.200 188 Y HA -0.181 4.367 4.550 -0.004 0.000 0.290 188 Y C 2.402 178.213 175.900 -0.148 0.000 1.137 188 Y CA 1.179 59.181 58.100 -0.164 0.000 1.163 188 Y CB -0.242 38.175 38.460 -0.072 0.000 0.988 188 Y HN 0.099 nan 8.280 nan 0.000 0.518 189 I N 0.309 120.882 120.570 0.005 0.000 2.076 189 I HA -0.337 3.831 4.170 -0.003 0.000 0.237 189 I C 2.506 178.538 176.117 -0.143 0.000 1.059 189 I CA 1.314 62.580 61.300 -0.058 0.000 1.317 189 I CB -1.644 36.350 38.000 -0.010 0.000 1.037 189 I HN 0.311 nan 8.210 nan 0.000 0.398 190 L N 0.380 121.525 121.223 -0.130 0.000 1.976 190 L HA -0.282 4.056 4.340 -0.003 0.000 0.223 190 L C 2.644 179.429 176.870 -0.142 0.000 1.081 190 L CA 1.944 56.719 54.840 -0.108 0.000 0.784 190 L CB -1.225 40.722 42.059 -0.187 0.000 0.896 190 L HN 0.309 nan 8.230 nan 0.000 0.438 191 K N -0.538 119.689 120.400 -0.289 0.000 2.063 191 K HA -0.126 4.192 4.320 -0.003 0.000 0.208 191 K C 2.054 178.494 176.600 -0.266 0.000 1.048 191 K CA 1.680 57.800 56.287 -0.279 0.000 0.928 191 K CB -0.583 31.648 32.500 -0.447 0.000 0.713 191 K HN 0.387 nan 8.250 nan 0.000 0.442 192 T N 1.707 116.024 114.554 -0.395 0.000 2.732 192 T HA -0.064 4.284 4.350 -0.003 0.000 0.261 192 T C 1.861 176.437 174.700 -0.207 0.000 1.040 192 T CA 0.698 62.573 62.100 -0.375 0.000 1.145 192 T CB -0.151 68.356 68.868 -0.602 0.000 0.866 192 T HN -0.039 nan 8.240 nan 0.000 0.427 193 L N 0.776 121.898 121.223 -0.170 0.000 2.191 193 L HA 0.159 4.497 4.340 -0.003 0.000 0.212 193 L C 1.919 178.755 176.870 -0.057 0.000 1.103 193 L CA 1.478 56.263 54.840 -0.093 0.000 0.769 193 L CB -1.132 40.886 42.059 -0.069 0.000 0.908 193 L HN 0.585 nan 8.230 nan 0.000 0.438 194 G N -0.510 108.258 108.800 -0.055 0.000 2.182 194 G HA2 -0.274 3.684 3.960 -0.003 0.000 0.248 194 G HA3 -0.274 3.684 3.960 -0.003 0.000 0.248 194 G C 0.324 175.241 174.900 0.027 0.000 1.042 194 G CA 0.024 45.115 45.100 -0.015 0.000 0.775 194 G HN 0.284 nan 8.290 nan 0.000 0.501 195 I N 0.182 120.786 120.570 0.057 0.000 2.598 195 I HA 0.130 4.298 4.170 -0.003 0.000 0.284 195 I C 1.021 177.194 176.117 0.093 0.000 1.140 195 I CA -0.286 61.064 61.300 0.083 0.000 1.420 195 I CB 0.686 38.769 38.000 0.137 0.000 1.387 195 I HN 0.043 nan 8.210 nan 0.000 0.553 196 K N 7.758 128.108 120.400 -0.083 0.000 2.416 196 K HA 0.134 4.452 4.320 -0.003 0.000 0.283 196 K C -1.097 175.409 176.600 -0.156 0.000 1.037 196 K CA 0.315 56.380 56.287 -0.368 0.000 0.995 196 K CB 0.177 32.132 32.500 -0.909 0.000 0.938 196 K HN 0.428 nan 8.250 nan 0.000 0.475 197 Y N 1.566 121.680 120.300 -0.310 0.000 2.544 197 Y HA 0.580 5.128 4.550 -0.004 0.000 0.342 197 Y C -1.520 174.128 175.900 -0.420 0.000 1.062 197 Y CA -1.565 56.456 58.100 -0.131 0.000 1.023 197 Y CB 0.938 39.440 38.460 0.071 0.000 1.308 197 Y HN 0.322 nan 8.280 nan 0.000 0.457 198 F N 2.945 123.013 119.950 0.197 0.000 2.451 198 F HA 0.478 5.003 4.527 -0.003 0.000 0.367 198 F C 0.574 176.492 175.800 0.197 0.000 1.100 198 F CA -0.679 57.392 58.000 0.117 0.000 1.171 198 F CB 1.234 40.266 39.000 0.053 0.000 1.405 198 F HN 0.728 nan 8.300 nan 0.000 0.482 199 S N 2.361 118.277 115.700 0.359 0.000 2.617 199 S HA 0.150 4.618 4.470 -0.003 0.000 0.259 199 S C 1.547 176.246 174.600 0.164 0.000 1.301 199 S CA -0.750 57.582 58.200 0.219 0.000 0.984 199 S CB 0.746 64.042 63.200 0.159 0.000 0.954 199 S HN 0.514 nan 8.310 nan 0.000 0.572 200 M N 0.898 120.555 119.600 0.094 0.000 2.267 200 M HA -0.083 4.395 4.480 -0.003 0.000 0.263 200 M C 2.113 178.458 176.300 0.075 0.000 1.063 200 M CA 1.511 56.856 55.300 0.074 0.000 1.090 200 M CB -2.281 30.342 32.600 0.039 0.000 1.392 200 M HN 0.821 nan 8.290 nan 0.000 0.422 201 T N 0.040 114.641 114.554 0.078 0.000 2.821 201 T HA -0.117 4.231 4.350 -0.003 0.000 0.267 201 T C 1.688 176.437 174.700 0.083 0.000 1.046 201 T CA 1.271 63.412 62.100 0.068 0.000 1.139 201 T CB -0.062 68.844 68.868 0.063 0.000 0.871 201 T HN 0.319 nan 8.240 nan 0.000 0.454 202 E N 0.531 120.805 120.200 0.123 0.000 2.158 202 E HA 0.014 4.362 4.350 -0.003 0.000 0.191 202 E C 2.258 178.955 176.600 0.162 0.000 0.982 202 E CA 0.286 56.779 56.400 0.156 0.000 0.823 202 E CB -0.307 29.522 29.700 0.215 0.000 0.766 202 E HN 0.262 nan 8.360 nan 0.000 0.468 203 V N 1.413 121.409 119.914 0.138 0.000 2.453 203 V HA -0.196 3.922 4.120 -0.003 0.000 0.247 203 V C 1.351 177.469 176.094 0.041 0.000 1.048 203 V CA 1.728 64.073 62.300 0.076 0.000 1.049 203 V CB -0.388 31.474 31.823 0.066 0.000 0.672 203 V HN 0.195 nan 8.190 nan 0.000 0.457 204 D N 0.005 120.433 120.400 0.047 0.000 2.117 204 D HA -0.139 4.499 4.640 -0.003 0.000 0.198 204 D C 2.235 178.550 176.300 0.026 0.000 0.982 204 D CA 1.304 55.322 54.000 0.030 0.000 0.828 204 D CB -0.226 40.593 40.800 0.032 0.000 0.967 204 D HN 0.361 nan 8.370 nan 0.000 0.464 205 R N 0.524 121.047 120.500 0.039 0.000 2.075 205 R HA -0.061 4.277 4.340 -0.003 0.000 0.230 205 R C 2.339 178.655 176.300 0.028 0.000 1.140 205 R CA 1.080 57.200 56.100 0.034 0.000 0.928 205 R CB -0.396 29.931 30.300 0.045 0.000 0.834 205 R HN 0.139 nan 8.270 nan 0.000 0.429 206 L N -0.206 121.042 121.223 0.041 0.000 2.270 206 L HA 0.210 4.548 4.340 -0.003 0.000 0.210 206 L C 0.881 177.741 176.870 -0.017 0.000 1.104 206 L CA 0.507 55.361 54.840 0.025 0.000 0.804 206 L CB -0.121 41.972 42.059 0.057 0.000 0.937 206 L HN 0.654 nan 8.230 nan 0.000 0.450 207 G N -0.128 108.656 108.800 -0.026 0.000 2.719 207 G HA2 -0.224 3.734 3.960 -0.003 0.000 0.686 207 G HA3 -0.224 3.734 3.960 -0.003 0.000 0.686 207 G C -0.001 174.832 174.900 -0.111 0.000 1.201 207 G CA -0.327 44.731 45.100 -0.070 0.000 0.768 207 G HN -0.024 nan 8.290 nan 0.000 0.629 208 I N 2.069 122.548 120.570 -0.152 0.000 2.567 208 I HA 0.082 4.250 4.170 -0.003 0.000 0.257 208 I C 2.432 178.396 176.117 -0.255 0.000 1.184 208 I CA 2.840 64.036 61.300 -0.175 0.000 1.451 208 I CB -0.435 37.475 38.000 -0.149 0.000 1.089 208 I HN 0.858 nan 8.210 nan 0.000 0.441 209 G N -0.454 108.120 108.800 -0.376 0.000 2.396 209 G HA2 -0.249 3.709 3.960 -0.003 0.000 0.214 209 G HA3 -0.249 3.709 3.960 -0.003 0.000 0.214 209 G C 1.708 176.558 174.900 -0.083 0.000 1.166 209 G CA 0.582 45.491 45.100 -0.318 0.000 0.793 209 G HN 0.259 nan 8.290 nan 0.000 0.533 210 K N 0.371 120.711 120.400 -0.101 0.000 2.283 210 K HA 0.093 4.411 4.320 -0.003 0.000 0.202 210 K C 2.384 178.907 176.600 -0.129 0.000 1.048 210 K CA 0.555 56.803 56.287 -0.064 0.000 0.948 210 K CB -0.410 32.068 32.500 -0.037 0.000 0.742 210 K HN 0.177 nan 8.250 nan 0.000 0.458 211 V N 0.423 120.204 119.914 -0.223 0.000 2.307 211 V HA -0.216 3.902 4.120 -0.003 0.000 0.245 211 V C 2.197 177.997 176.094 -0.490 0.000 1.045 211 V CA 1.483 63.453 62.300 -0.550 0.000 1.024 211 V CB -0.355 31.190 31.823 -0.465 0.000 0.651 211 V HN 0.333 nan 8.190 nan 0.000 0.449 212 M N -0.542 118.959 119.600 -0.164 0.000 2.254 212 M HA -0.109 4.369 4.480 -0.003 0.000 0.265 212 M C 2.127 178.400 176.300 -0.044 0.000 1.066 212 M CA 1.384 56.646 55.300 -0.063 0.000 1.123 212 M CB -1.137 31.522 32.600 0.100 0.000 1.388 212 M HN 0.526 nan 8.290 nan 0.000 0.425 213 E N 0.755 120.941 120.200 -0.023 0.000 2.051 213 E HA -0.208 4.140 4.350 -0.003 0.000 0.192 213 E C 1.634 178.244 176.600 0.016 0.000 0.991 213 E CA 1.360 57.763 56.400 0.006 0.000 0.799 213 E CB 0.074 29.783 29.700 0.015 0.000 0.748 213 E HN 0.568 nan 8.360 nan 0.000 0.449 214 E N -0.268 119.929 120.200 -0.006 0.000 2.152 214 E HA -0.125 4.223 4.350 -0.003 0.000 0.192 214 E C 2.226 178.929 176.600 0.173 0.000 0.983 214 E CA 1.535 58.000 56.400 0.108 0.000 0.818 214 E CB 0.001 29.829 29.700 0.214 0.000 0.758 214 E HN 0.478 nan 8.360 nan 0.000 0.467 215 T N 0.108 114.677 114.554 0.025 0.000 2.698 215 T HA -0.097 4.251 4.350 -0.003 0.000 0.260 215 T C 2.065 176.859 174.700 0.157 0.000 1.044 215 T CA 0.618 62.795 62.100 0.128 0.000 1.149 215 T CB -0.593 68.273 68.868 -0.003 0.000 0.864 215 T HN 0.053 nan 8.240 nan 0.000 0.419 216 L N 2.132 123.400 121.223 0.076 0.000 2.187 216 L HA -0.075 4.263 4.340 -0.003 0.000 0.213 216 L C 3.206 180.124 176.870 0.081 0.000 1.100 216 L CA 1.473 56.353 54.840 0.066 0.000 0.765 216 L CB -0.807 41.264 42.059 0.020 0.000 0.904 216 L HN 0.565 nan 8.230 nan 0.000 0.437 217 S N -1.122 114.640 115.700 0.103 0.000 2.388 217 S HA -0.224 4.244 4.470 -0.003 0.000 0.223 217 S C 2.027 176.706 174.600 0.132 0.000 1.034 217 S CA 0.442 58.700 58.200 0.096 0.000 0.963 217 S CB -0.714 62.542 63.200 0.094 0.000 0.827 217 S HN 0.471 nan 8.310 nan 0.000 0.481 218 Y N 1.501 121.834 120.300 0.055 0.000 2.293 218 Y HA 0.183 4.731 4.550 -0.004 0.000 0.291 218 Y C 1.923 177.846 175.900 0.038 0.000 1.137 218 Y CA 1.213 59.344 58.100 0.052 0.000 1.202 218 Y CB -0.122 38.389 38.460 0.085 0.000 0.990 218 Y HN 0.241 nan 8.280 nan 0.000 0.537 219 L N -0.997 120.344 121.223 0.198 0.000 2.221 219 L HA -0.008 4.330 4.340 -0.003 0.000 0.202 219 L C 1.428 178.315 176.870 0.029 0.000 1.074 219 L CA 0.627 55.530 54.840 0.106 0.000 0.795 219 L CB 0.048 42.199 42.059 0.154 0.000 0.960 219 L HN 0.179 nan 8.230 nan 0.000 0.458 220 L N -1.515 119.728 121.223 0.033 0.000 2.728 220 L HA 0.240 4.578 4.340 -0.003 0.000 0.238 220 L C 2.113 178.982 176.870 -0.002 0.000 1.143 220 L CA 0.085 54.931 54.840 0.011 0.000 0.937 220 L CB -0.300 41.767 42.059 0.013 0.000 1.225 220 L HN 0.163 nan 8.230 nan 0.000 0.507 221 G N 1.169 109.965 108.800 -0.008 0.000 2.739 221 G HA2 -0.282 3.676 3.960 -0.003 0.000 0.216 221 G HA3 -0.282 3.676 3.960 -0.003 0.000 0.216 221 G C 1.658 176.545 174.900 -0.022 0.000 1.298 221 G CA 0.806 45.897 45.100 -0.014 0.000 0.804 221 G HN 0.269 nan 8.290 nan 0.000 0.623 222 R N -0.526 119.951 120.500 -0.038 0.000 2.062 222 R HA 0.104 4.442 4.340 -0.003 0.000 0.229 222 R C 0.434 176.721 176.300 -0.023 0.000 1.128 222 R CA 0.799 56.880 56.100 -0.033 0.000 0.960 222 R CB -0.048 30.224 30.300 -0.046 0.000 0.855 222 R HN 0.116 nan 8.270 nan 0.000 0.432 223 K N 1.092 121.478 120.400 -0.023 0.000 2.324 223 K HA 0.214 4.532 4.320 -0.003 0.000 0.253 223 K C -0.798 175.801 176.600 -0.003 0.000 0.932 223 K CA -0.735 55.546 56.287 -0.011 0.000 0.799 223 K CB 2.088 34.582 32.500 -0.010 0.000 1.154 223 K HN -0.291 nan 8.250 nan 0.000 0.425 224 K N 2.734 123.137 120.400 0.004 0.000 2.518 224 K HA 0.094 4.412 4.320 -0.003 0.000 0.244 224 K C -0.356 176.257 176.600 0.021 0.000 1.232 224 K CA -0.455 55.836 56.287 0.008 0.000 1.189 224 K CB -0.036 32.466 32.500 0.003 0.000 1.737 224 K HN 0.370 nan 8.250 nan 0.000 0.333 225 R N -0.463 120.054 120.500 0.028 0.000 2.549 225 R HA 0.538 4.876 4.340 -0.003 0.000 0.267 225 R C -2.577 173.759 176.300 0.059 0.000 1.045 225 R CA -2.580 53.550 56.100 0.050 0.000 1.115 225 R CB -1.072 29.256 30.300 0.047 0.000 1.121 225 R HN -0.059 nan 8.270 nan 0.000 0.543 226 P HA -0.032 nan 4.420 nan 0.000 0.266 226 P C -0.558 176.808 177.300 0.111 0.000 1.186 226 P CA 0.457 63.613 63.100 0.092 0.000 0.767 226 P CB 0.337 32.111 31.700 0.123 0.000 0.820 227 I N 2.563 123.205 120.570 0.120 0.000 2.404 227 I HA 0.254 4.422 4.170 -0.003 0.000 0.293 227 I C 0.059 176.313 176.117 0.229 0.000 0.992 227 I CA -0.378 61.004 61.300 0.138 0.000 1.149 227 I CB 1.248 39.288 38.000 0.067 0.000 1.315 227 I HN 0.462 nan 8.210 nan 0.000 0.446 228 H N 5.999 125.170 119.070 0.169 0.000 2.638 228 H HA 0.483 5.037 4.556 -0.003 0.000 0.317 228 H C -1.226 174.195 175.328 0.156 0.000 1.006 228 H CA -0.629 55.549 56.048 0.217 0.000 1.222 228 H CB 1.304 31.212 29.762 0.243 0.000 1.419 228 H HN 0.437 nan 8.280 nan 0.000 0.489 229 L N 4.614 125.804 121.223 -0.054 0.000 2.257 229 L HA 0.402 4.740 4.340 -0.003 0.000 0.290 229 L C -0.588 176.269 176.870 -0.022 0.000 1.044 229 L CA 0.087 54.941 54.840 0.023 0.000 0.810 229 L CB 1.199 43.256 42.059 -0.004 0.000 1.193 229 L HN 0.547 nan 8.230 nan 0.000 0.425 230 S N 5.427 121.169 115.700 0.069 0.000 2.420 230 S HA 0.450 4.918 4.470 -0.003 0.000 0.313 230 S C -0.898 173.588 174.600 -0.189 0.000 1.079 230 S CA -0.397 57.757 58.200 -0.077 0.000 1.104 230 S CB -0.151 62.881 63.200 -0.279 0.000 0.969 230 S HN 0.455 nan 8.310 nan 0.000 0.471 231 F N 4.867 124.646 119.950 -0.285 0.000 2.361 231 F HA 0.370 4.895 4.527 -0.003 0.000 0.364 231 F C -0.095 175.501 175.800 -0.340 0.000 1.117 231 F CA -1.107 56.741 58.000 -0.254 0.000 1.071 231 F CB 0.828 39.730 39.000 -0.164 0.000 1.188 231 F HN 0.408 nan 8.300 nan 0.000 0.464 232 D N 5.468 125.550 120.400 -0.531 0.000 2.347 232 D HA 0.104 4.742 4.640 -0.003 0.000 0.235 232 D C 1.254 177.403 176.300 -0.251 0.000 1.149 232 D CA 0.038 53.824 54.000 -0.357 0.000 0.850 232 D CB 1.498 42.211 40.800 -0.146 0.000 1.061 232 D HN 0.432 nan 8.370 nan 0.000 0.487 233 V N 3.698 123.638 119.914 0.043 0.000 2.357 233 V HA -0.354 3.763 4.120 -0.003 0.000 0.257 233 V C 1.810 177.953 176.094 0.081 0.000 1.082 233 V CA 2.467 64.881 62.300 0.190 0.000 1.078 233 V CB -0.666 31.253 31.823 0.160 0.000 0.663 233 V HN 0.713 nan 8.190 nan 0.000 0.455 234 D N 0.148 120.567 120.400 0.032 0.000 2.371 234 D HA 0.039 4.677 4.640 -0.003 0.000 0.234 234 D C 1.790 178.067 176.300 -0.039 0.000 1.049 234 D CA 0.966 54.994 54.000 0.046 0.000 0.907 234 D CB -0.321 40.554 40.800 0.125 0.000 0.891 234 D HN 0.368 nan 8.370 nan 0.000 0.531 235 G N -0.063 108.645 108.800 -0.153 0.000 2.464 235 G HA2 0.091 4.049 3.960 -0.003 0.000 0.217 235 G HA3 0.091 4.049 3.960 -0.003 0.000 0.217 235 G C 0.761 175.605 174.900 -0.093 0.000 1.138 235 G CA -0.054 44.924 45.100 -0.204 0.000 0.793 235 G HN 0.288 nan 8.290 nan 0.000 0.539 236 L N 0.463 121.681 121.223 -0.008 0.000 2.399 236 L HA 0.304 4.642 4.340 -0.003 0.000 0.265 236 L C 0.066 177.028 176.870 0.154 0.000 1.089 236 L CA -1.034 53.862 54.840 0.095 0.000 0.802 236 L CB 1.069 43.224 42.059 0.160 0.000 1.180 236 L HN 0.012 nan 8.230 nan 0.000 0.454 237 D N 2.000 122.543 120.400 0.239 0.000 2.488 237 D HA -0.007 4.631 4.640 -0.003 0.000 0.238 237 D C -1.812 174.626 176.300 0.229 0.000 1.138 237 D CA -0.994 53.154 54.000 0.246 0.000 0.873 237 D CB 1.701 42.700 40.800 0.331 0.000 1.183 237 D HN 0.240 nan 8.370 nan 0.000 0.458 238 P HA -0.100 nan 4.420 nan 0.000 0.229 238 P C 1.020 178.334 177.300 0.024 0.000 1.150 238 P CA 0.796 63.944 63.100 0.082 0.000 0.765 238 P CB 0.097 31.830 31.700 0.055 0.000 0.783 239 S N -2.952 112.715 115.700 -0.055 0.000 2.527 239 S HA 0.055 4.523 4.470 -0.003 0.000 0.222 239 S C 1.246 175.597 174.600 -0.415 0.000 0.985 239 S CA 0.397 58.435 58.200 -0.270 0.000 0.921 239 S CB -0.952 61.997 63.200 -0.419 0.000 0.772 239 S HN 0.039 nan 8.310 nan 0.000 0.529 240 F N 2.238 122.243 119.950 0.092 0.000 2.680 240 F HA 0.274 4.799 4.527 -0.003 0.000 0.290 240 F C 1.239 177.117 175.800 0.131 0.000 1.114 240 F CA 0.411 58.494 58.000 0.139 0.000 1.333 240 F CB 0.430 39.553 39.000 0.206 0.000 1.091 240 F HN 0.308 nan 8.300 nan 0.000 0.606 241 T N -2.294 112.418 114.554 0.262 0.000 3.839 241 T HA 0.228 4.576 4.350 -0.003 0.000 0.230 241 T C -1.991 172.784 174.700 0.125 0.000 1.095 241 T CA -1.337 60.876 62.100 0.187 0.000 1.470 241 T CB 0.519 69.509 68.868 0.202 0.000 0.881 241 T HN -0.146 nan 8.240 nan 0.000 0.637 242 P HA -0.029 nan 4.420 nan 0.000 0.218 242 P C 0.774 178.111 177.300 0.061 0.000 1.148 242 P CA 0.764 63.901 63.100 0.061 0.000 0.822 242 P CB -0.099 31.621 31.700 0.033 0.000 0.784 243 A N -0.048 122.811 122.820 0.064 0.000 2.990 243 A HA 0.398 4.716 4.320 -0.003 0.000 0.282 243 A C 0.168 177.793 177.584 0.068 0.000 1.688 243 A CA 0.207 52.279 52.037 0.058 0.000 1.391 243 A CB -0.987 18.045 19.000 0.052 0.000 1.112 243 A HN 0.144 nan 8.150 nan 0.000 0.588 244 T N -0.364 114.233 114.554 0.072 0.000 2.923 244 T HA 0.493 4.841 4.350 -0.003 0.000 0.311 244 T C 1.393 176.144 174.700 0.085 0.000 1.183 244 T CA 0.226 62.377 62.100 0.085 0.000 1.020 244 T CB 1.377 70.306 68.868 0.101 0.000 1.165 244 T HN 0.575 nan 8.240 nan 0.000 0.482 245 G N 1.528 110.385 108.800 0.095 0.000 2.440 245 G HA2 -0.028 3.930 3.960 -0.003 0.000 0.218 245 G HA3 -0.028 3.930 3.960 -0.003 0.000 0.218 245 G C 0.700 175.663 174.900 0.105 0.000 1.154 245 G CA 1.452 46.608 45.100 0.093 0.000 0.767 245 G HN 0.976 nan 8.290 nan 0.000 0.552 246 T N -0.533 114.103 114.554 0.136 0.000 3.317 246 T HA 0.561 4.909 4.350 -0.003 0.000 0.361 246 T C -2.921 171.894 174.700 0.192 0.000 1.499 246 T CA -1.731 60.450 62.100 0.136 0.000 1.529 246 T CB 2.579 71.491 68.868 0.073 0.000 0.997 246 T HN 0.051 nan 8.240 nan 0.000 0.624 247 P HA 0.497 nan 4.420 nan 0.000 0.274 247 P C -0.748 176.615 177.300 0.105 0.000 1.231 247 P CA -0.461 62.709 63.100 0.115 0.000 0.790 247 P CB 1.548 33.298 31.700 0.083 0.000 0.951 248 V N 2.291 122.247 119.914 0.069 0.000 2.686 248 V HA 0.224 4.342 4.120 -0.003 0.000 0.306 248 V C 0.647 176.758 176.094 0.028 0.000 1.065 248 V CA -1.046 61.279 62.300 0.040 0.000 0.894 248 V CB 1.833 33.649 31.823 -0.012 0.000 1.004 248 V HN 0.519 nan 8.190 nan 0.000 0.424 249 V N 1.258 121.189 119.914 0.028 0.000 3.051 249 V HA 0.791 4.909 4.120 -0.003 0.000 0.306 249 V C 1.180 177.290 176.094 0.026 0.000 1.083 249 V CA 0.597 62.915 62.300 0.030 0.000 1.104 249 V CB 0.632 32.469 31.823 0.024 0.000 1.027 249 V HN 2.084 nan 8.190 nan 0.000 0.483 250 G N 1.591 110.414 108.800 0.039 0.000 2.198 250 G HA2 -0.026 3.932 3.960 -0.003 0.000 0.257 250 G HA3 -0.026 3.932 3.960 -0.003 0.000 0.257 250 G C 0.451 175.377 174.900 0.044 0.000 1.042 250 G CA 0.267 45.391 45.100 0.041 0.000 0.791 250 G HN 1.766 nan 8.290 nan 0.000 0.502 251 G N -1.182 107.656 108.800 0.062 0.000 2.510 251 G HA2 0.658 4.616 3.960 -0.003 0.000 0.280 251 G HA3 0.658 4.616 3.960 -0.003 0.000 0.280 251 G C 0.452 175.398 174.900 0.076 0.000 1.386 251 G CA -1.045 44.088 45.100 0.056 0.000 1.047 251 G HN 0.687 nan 8.290 nan 0.000 0.527 252 L N 0.467 121.724 121.223 0.056 0.000 2.416 252 L HA 0.224 4.562 4.340 -0.003 0.000 0.272 252 L C 1.033 177.916 176.870 0.022 0.000 1.161 252 L CA -0.367 54.496 54.840 0.038 0.000 0.845 252 L CB 0.777 42.849 42.059 0.021 0.000 1.119 252 L HN 0.382 nan 8.230 nan 0.000 0.464 253 T N 0.552 115.084 114.554 -0.036 0.000 2.766 253 T HA -0.044 4.304 4.350 -0.003 0.000 0.295 253 T C 0.759 175.168 174.700 -0.484 0.000 1.024 253 T CA -0.068 61.905 62.100 -0.212 0.000 1.018 253 T CB 0.611 69.428 68.868 -0.085 0.000 1.002 253 T HN 0.493 nan 8.240 nan 0.000 0.532 254 Y N 1.323 120.879 120.300 -1.240 0.000 2.145 254 Y HA -0.165 4.383 4.550 -0.003 0.000 0.286 254 Y C 2.670 178.360 175.900 -0.349 0.000 1.145 254 Y CA 1.532 59.113 58.100 -0.865 0.000 1.148 254 Y CB -0.045 37.887 38.460 -0.880 0.000 0.981 254 Y HN 0.479 nan 8.280 nan 0.000 0.507 255 R N 0.217 120.690 120.500 -0.044 0.000 2.091 255 R HA -0.199 4.139 4.340 -0.003 0.000 0.238 255 R C 2.145 178.434 176.300 -0.017 0.000 1.136 255 R CA 2.054 58.166 56.100 0.019 0.000 0.959 255 R CB -0.363 29.960 30.300 0.039 0.000 0.856 255 R HN 0.496 nan 8.270 nan 0.000 0.437 256 E N -0.528 119.646 120.200 -0.045 0.000 2.204 256 E HA -0.107 4.241 4.350 -0.003 0.000 0.194 256 E C 2.053 178.662 176.600 0.015 0.000 0.989 256 E CA 0.902 57.308 56.400 0.011 0.000 0.824 256 E CB -0.094 29.601 29.700 -0.009 0.000 0.756 256 E HN 0.511 nan 8.360 nan 0.000 0.477 257 G N 1.294 110.043 108.800 -0.086 0.000 2.418 257 G HA2 -0.226 3.732 3.960 -0.003 0.000 0.217 257 G HA3 -0.226 3.732 3.960 -0.003 0.000 0.217 257 G C 1.554 176.369 174.900 -0.141 0.000 1.158 257 G CA 0.401 45.453 45.100 -0.080 0.000 0.771 257 G HN 0.096 nan 8.290 nan 0.000 0.545 258 L N -1.190 119.909 121.223 -0.207 0.000 2.141 258 L HA 0.000 4.338 4.340 -0.003 0.000 0.209 258 L C 2.573 179.388 176.870 -0.091 0.000 1.094 258 L CA 0.831 55.563 54.840 -0.180 0.000 0.763 258 L CB -0.462 41.503 42.059 -0.157 0.000 0.908 258 L HN 0.233 nan 8.230 nan 0.000 0.437 259 Y N 0.892 121.135 120.300 -0.096 0.000 2.163 259 Y HA -0.250 4.297 4.550 -0.004 0.000 0.288 259 Y C 2.528 178.395 175.900 -0.055 0.000 1.136 259 Y CA 1.348 59.410 58.100 -0.064 0.000 1.147 259 Y CB 0.081 38.508 38.460 -0.054 0.000 0.987 259 Y HN -0.048 nan 8.280 nan 0.000 0.509 260 I N 0.164 120.747 120.570 0.022 0.000 2.091 260 I HA -0.358 3.810 4.170 -0.003 0.000 0.239 260 I C 2.560 178.613 176.117 -0.107 0.000 1.061 260 I CA 2.415 63.710 61.300 -0.007 0.000 1.317 260 I CB -2.015 36.033 38.000 0.081 0.000 1.031 260 I HN 0.388 nan 8.210 nan 0.000 0.401 261 T N -1.177 113.307 114.554 -0.117 0.000 2.788 261 T HA -0.153 4.194 4.350 -0.003 0.000 0.268 261 T C 1.659 176.264 174.700 -0.159 0.000 1.044 261 T CA 1.224 63.229 62.100 -0.158 0.000 1.139 261 T CB -0.568 68.165 68.868 -0.225 0.000 0.867 261 T HN 0.422 nan 8.240 nan 0.000 0.454 262 E N 0.901 120.983 120.200 -0.196 0.000 2.150 262 E HA -0.106 4.242 4.350 -0.003 0.000 0.193 262 E C 2.406 178.920 176.600 -0.143 0.000 0.985 262 E CA 0.980 57.291 56.400 -0.149 0.000 0.814 262 E CB -0.022 29.559 29.700 -0.198 0.000 0.752 262 E HN 0.552 nan 8.360 nan 0.000 0.466 263 E N 0.360 120.384 120.200 -0.293 0.000 2.230 263 E HA -0.038 4.310 4.350 -0.003 0.000 0.192 263 E C 2.076 178.583 176.600 -0.154 0.000 0.987 263 E CA 0.438 56.678 56.400 -0.267 0.000 0.841 263 E CB 0.139 29.605 29.700 -0.389 0.000 0.783 263 E HN 0.362 nan 8.360 nan 0.000 0.481 264 I N 0.364 120.861 120.570 -0.122 0.000 2.500 264 I HA -0.231 3.937 4.170 -0.003 0.000 0.252 264 I C 2.422 178.479 176.117 -0.099 0.000 1.142 264 I CA 0.671 61.917 61.300 -0.089 0.000 1.451 264 I CB -0.220 37.737 38.000 -0.072 0.000 1.093 264 I HN 0.040 nan 8.210 nan 0.000 0.430 265 Y N 2.419 122.606 120.300 -0.188 0.000 2.145 265 Y HA -0.223 4.325 4.550 -0.003 0.000 0.286 265 Y C 2.238 178.061 175.900 -0.129 0.000 1.145 265 Y CA 1.582 59.571 58.100 -0.186 0.000 1.148 265 Y CB -0.279 38.057 38.460 -0.207 0.000 0.981 265 Y HN -0.053 nan 8.280 nan 0.000 0.507 266 K N -0.289 119.882 120.400 -0.381 0.000 2.362 266 K HA -0.106 4.212 4.320 -0.003 0.000 0.200 266 K C 2.040 178.460 176.600 -0.301 0.000 1.046 266 K CA 1.442 57.489 56.287 -0.400 0.000 0.952 266 K CB -0.257 32.138 32.500 -0.175 0.000 0.753 266 K HN 0.592 nan 8.250 nan 0.000 0.466 267 T N -2.646 111.767 114.554 -0.234 0.000 2.857 267 T HA 0.001 4.349 4.350 -0.003 0.000 0.266 267 T C 1.592 176.192 174.700 -0.167 0.000 1.048 267 T CA 0.877 62.885 62.100 -0.154 0.000 1.139 267 T CB -0.242 68.567 68.868 -0.098 0.000 0.874 267 T HN 0.303 nan 8.240 nan 0.000 0.455 268 G N 0.938 109.600 108.800 -0.229 0.000 2.160 268 G HA2 -0.181 3.777 3.960 -0.003 0.000 0.244 268 G HA3 -0.181 3.777 3.960 -0.003 0.000 0.244 268 G C 0.414 175.257 174.900 -0.096 0.000 1.022 268 G CA 0.360 45.345 45.100 -0.191 0.000 0.741 268 G HN 0.590 nan 8.290 nan 0.000 0.508 269 L N -0.751 120.425 121.223 -0.077 0.000 2.906 269 L HA 0.417 4.755 4.340 -0.003 0.000 0.255 269 L C 1.141 178.001 176.870 -0.017 0.000 1.166 269 L CA -0.611 54.211 54.840 -0.031 0.000 0.977 269 L CB 0.331 42.383 42.059 -0.012 0.000 1.313 269 L HN 0.284 nan 8.230 nan 0.000 0.549 270 L N -0.617 120.582 121.223 -0.040 0.000 2.490 270 L HA 0.023 4.361 4.340 -0.003 0.000 0.274 270 L C 0.957 177.801 176.870 -0.043 0.000 1.201 270 L CA 1.148 55.965 54.840 -0.038 0.000 0.869 270 L CB 1.221 43.227 42.059 -0.088 0.000 1.123 270 L HN -0.039 nan 8.230 nan 0.000 0.484 271 S N 1.666 117.327 115.700 -0.065 0.000 2.882 271 S HA 0.422 4.889 4.470 -0.003 0.000 0.258 271 S C 0.245 174.628 174.600 -0.363 0.000 1.081 271 S CA 0.267 58.315 58.200 -0.253 0.000 0.886 271 S CB 0.785 63.754 63.200 -0.386 0.000 0.855 271 S HN 0.828 nan 8.310 nan 0.000 0.467 272 G N 1.276 109.940 108.800 -0.225 0.000 2.571 272 G HA2 0.675 4.633 3.960 -0.003 0.000 0.304 272 G HA3 0.675 4.633 3.960 -0.003 0.000 0.304 272 G C -1.837 172.843 174.900 -0.367 0.000 1.314 272 G CA -0.273 44.679 45.100 -0.246 0.000 0.975 272 G HN 0.211 nan 8.290 nan 0.000 0.485 273 L N 2.078 123.145 121.223 -0.259 0.000 2.516 273 L HA 0.477 4.815 4.340 -0.003 0.000 0.267 273 L C -1.664 175.146 176.870 -0.100 0.000 0.957 273 L CA -0.685 54.044 54.840 -0.186 0.000 0.860 273 L CB 2.193 44.214 42.059 -0.063 0.000 1.265 273 L HN 0.427 nan 8.230 nan 0.000 0.403 274 D N 6.049 126.395 120.400 -0.090 0.000 2.278 274 D HA 0.456 5.094 4.640 -0.003 0.000 0.245 274 D C -0.192 176.097 176.300 -0.018 0.000 1.052 274 D CA -0.278 53.715 54.000 -0.013 0.000 0.834 274 D CB 2.907 43.726 40.800 0.031 0.000 1.194 274 D HN 0.281 nan 8.370 nan 0.000 0.481 275 I N 3.310 123.877 120.570 -0.005 0.000 2.428 275 I HA 0.206 4.374 4.170 -0.003 0.000 0.279 275 I C 0.030 176.146 176.117 -0.003 0.000 1.040 275 I CA -0.450 60.853 61.300 0.004 0.000 1.171 275 I CB 0.360 38.353 38.000 -0.011 0.000 1.312 275 I HN 0.146 nan 8.210 nan 0.000 0.470 276 M N 3.775 123.336 119.600 -0.066 0.000 2.679 276 M HA 0.429 4.906 4.480 -0.003 0.000 0.287 276 M C 1.103 177.387 176.300 -0.026 0.000 1.202 276 M CA -0.391 54.847 55.300 -0.103 0.000 0.911 276 M CB 0.437 32.812 32.600 -0.376 0.000 1.556 276 M HN 0.301 nan 8.290 nan 0.000 0.511 277 E N -1.151 119.059 120.200 0.016 0.000 3.313 277 E HA -0.139 4.209 4.350 -0.003 0.000 0.283 277 E C -0.300 176.343 176.600 0.072 0.000 0.941 277 E CA 0.647 57.089 56.400 0.070 0.000 0.907 277 E CB -2.566 27.187 29.700 0.089 0.000 1.458 277 E HN 0.655 nan 8.360 nan 0.000 0.463 278 V N 0.147 120.099 119.914 0.064 0.000 2.458 278 V HA 0.161 4.279 4.120 -0.003 0.000 0.287 278 V C 0.710 176.839 176.094 0.058 0.000 1.009 278 V CA 0.462 62.801 62.300 0.065 0.000 1.091 278 V CB 0.426 32.285 31.823 0.059 0.000 0.960 278 V HN 0.268 nan 8.190 nan 0.000 0.476 279 N N 6.215 124.949 118.700 0.056 0.000 2.664 279 N HA 0.376 5.114 4.740 -0.003 0.000 0.257 279 N C -1.933 173.601 175.510 0.040 0.000 1.108 279 N CA -1.730 51.347 53.050 0.045 0.000 0.822 279 N CB 2.280 40.793 38.487 0.043 0.000 1.199 279 N HN 0.436 nan 8.380 nan 0.000 0.529 280 P HA -0.117 nan 4.420 nan 0.000 0.228 280 P C 1.037 178.352 177.300 0.026 0.000 1.151 280 P CA 0.931 64.050 63.100 0.032 0.000 0.770 280 P CB 0.214 31.933 31.700 0.030 0.000 0.786 281 S N -1.129 114.584 115.700 0.022 0.000 2.528 281 S HA 0.057 4.525 4.470 -0.003 0.000 0.219 281 S C 1.703 176.314 174.600 0.018 0.000 0.985 281 S CA 0.088 58.298 58.200 0.017 0.000 0.914 281 S CB -1.156 62.051 63.200 0.011 0.000 0.776 281 S HN 0.089 nan 8.310 nan 0.000 0.526 282 L N 1.680 122.917 121.223 0.023 0.000 2.591 282 L HA 0.323 4.661 4.340 -0.003 0.000 0.228 282 L C 1.444 178.330 176.870 0.027 0.000 1.133 282 L CA -0.134 54.721 54.840 0.026 0.000 0.880 282 L CB -0.483 41.596 42.059 0.034 0.000 1.033 282 L HN 0.415 nan 8.230 nan 0.000 0.450 283 G N -0.221 108.594 108.800 0.026 0.000 2.442 283 G HA2 0.029 3.986 3.960 -0.003 0.000 0.249 283 G HA3 0.029 3.986 3.960 -0.003 0.000 0.249 283 G C 0.661 175.571 174.900 0.017 0.000 1.263 283 G CA -0.310 44.804 45.100 0.024 0.000 0.846 283 G HN 0.081 nan 8.290 nan 0.000 0.555 284 K N -0.023 120.386 120.400 0.014 0.000 2.365 284 K HA 0.037 4.355 4.320 -0.003 0.000 0.197 284 K C 0.769 177.373 176.600 0.007 0.000 1.042 284 K CA 1.181 57.473 56.287 0.009 0.000 0.987 284 K CB 0.109 32.612 32.500 0.006 0.000 0.779 284 K HN 0.663 nan 8.250 nan 0.000 0.484 285 T N -4.279 110.279 114.554 0.008 0.000 2.843 285 T HA 0.301 4.649 4.350 -0.003 0.000 0.302 285 T C -2.587 172.119 174.700 0.009 0.000 1.232 285 T CA -1.590 60.514 62.100 0.006 0.000 1.009 285 T CB 1.776 70.645 68.868 0.002 0.000 1.254 285 T HN -0.310 nan 8.240 nan 0.000 0.504 286 P HA -0.086 nan 4.420 nan 0.000 0.218 286 P C 1.237 178.544 177.300 0.013 0.000 1.148 286 P CA 1.400 64.507 63.100 0.011 0.000 0.822 286 P CB 0.055 31.760 31.700 0.008 0.000 0.784 287 E N 0.003 120.209 120.200 0.010 0.000 2.285 287 E HA -0.140 4.208 4.350 -0.003 0.000 0.194 287 E C 1.652 178.261 176.600 0.015 0.000 0.997 287 E CA 1.150 57.556 56.400 0.011 0.000 0.845 287 E CB -1.167 28.535 29.700 0.003 0.000 0.782 287 E HN 0.254 nan 8.360 nan 0.000 0.491 288 E N 0.354 120.562 120.200 0.014 0.000 2.208 288 E HA -0.069 4.279 4.350 -0.003 0.000 0.193 288 E C 1.816 178.436 176.600 0.033 0.000 0.988 288 E CA 0.971 57.383 56.400 0.020 0.000 0.828 288 E CB 0.197 29.906 29.700 0.015 0.000 0.763 288 E HN 0.204 nan 8.360 nan 0.000 0.478 289 V N 0.645 120.577 119.914 0.030 0.000 2.283 289 V HA -0.200 3.918 4.120 -0.003 0.000 0.243 289 V C 2.284 178.403 176.094 0.041 0.000 1.039 289 V CA 1.925 64.246 62.300 0.036 0.000 1.016 289 V CB -0.581 31.259 31.823 0.028 0.000 0.650 289 V HN 0.271 nan 8.190 nan 0.000 0.449 290 T N -0.207 114.368 114.554 0.035 0.000 2.720 290 T HA -0.239 4.109 4.350 -0.003 0.000 0.268 290 T C 2.052 176.784 174.700 0.054 0.000 1.037 290 T CA 1.796 63.919 62.100 0.038 0.000 1.144 290 T CB -0.305 68.579 68.868 0.028 0.000 0.864 290 T HN 0.354 nan 8.240 nan 0.000 0.444 291 R N 0.422 120.955 120.500 0.055 0.000 2.103 291 R HA -0.153 4.185 4.340 -0.003 0.000 0.242 291 R C 2.266 178.639 176.300 0.121 0.000 1.142 291 R CA 1.977 58.125 56.100 0.079 0.000 0.960 291 R CB -0.537 29.797 30.300 0.057 0.000 0.858 291 R HN 0.329 nan 8.270 nan 0.000 0.439 292 T N 0.168 114.783 114.554 0.101 0.000 2.851 292 T HA -0.037 4.311 4.350 -0.003 0.000 0.262 292 T C 1.855 176.611 174.700 0.094 0.000 1.043 292 T CA 1.182 63.349 62.100 0.112 0.000 1.140 292 T CB -0.059 68.864 68.868 0.092 0.000 0.872 292 T HN 0.034 nan 8.240 nan 0.000 0.446 293 V N 2.774 122.731 119.914 0.072 0.000 2.343 293 V HA -0.163 3.955 4.120 -0.003 0.000 0.247 293 V C 2.384 178.510 176.094 0.054 0.000 1.051 293 V CA 1.465 63.797 62.300 0.054 0.000 1.036 293 V CB -0.591 31.258 31.823 0.043 0.000 0.654 293 V HN 0.445 nan 8.190 nan 0.000 0.451 294 N N -0.100 118.643 118.700 0.072 0.000 2.244 294 N HA -0.122 4.616 4.740 -0.003 0.000 0.183 294 N C 1.882 177.459 175.510 0.112 0.000 1.016 294 N CA 1.770 54.869 53.050 0.083 0.000 0.866 294 N CB -0.501 38.040 38.487 0.091 0.000 0.980 294 N HN 0.433 nan 8.380 nan 0.000 0.430 295 T N 0.807 115.451 114.554 0.151 0.000 2.857 295 T HA 0.030 4.378 4.350 -0.003 0.000 0.266 295 T C 1.965 176.646 174.700 -0.031 0.000 1.048 295 T CA 1.123 63.310 62.100 0.145 0.000 1.139 295 T CB -0.171 68.836 68.868 0.233 0.000 0.874 295 T HN 0.314 nan 8.240 nan 0.000 0.455 296 A N 1.013 123.826 122.820 -0.012 0.000 1.873 296 A HA -0.037 4.280 4.320 -0.003 0.000 0.215 296 A C 2.557 180.079 177.584 -0.104 0.000 1.186 296 A CA 1.318 53.307 52.037 -0.081 0.000 0.616 296 A CB -1.085 17.906 19.000 -0.015 0.000 0.823 296 A HN 0.322 nan 8.150 nan 0.000 0.442 297 V N 0.026 119.916 119.914 -0.040 0.000 2.255 297 V HA -0.309 3.809 4.120 -0.003 0.000 0.247 297 V C 3.085 179.145 176.094 -0.057 0.000 1.051 297 V CA 2.197 64.477 62.300 -0.032 0.000 1.018 297 V CB -1.299 30.524 31.823 -0.001 0.000 0.641 297 V HN 0.628 nan 8.190 nan 0.000 0.445 298 A N -0.727 122.064 122.820 -0.049 0.000 1.978 298 A HA -0.193 4.125 4.320 -0.003 0.000 0.220 298 A C 2.184 179.663 177.584 -0.175 0.000 1.170 298 A CA 1.995 53.990 52.037 -0.069 0.000 0.636 298 A CB -0.561 18.442 19.000 0.005 0.000 0.810 298 A HN 0.544 nan 8.150 nan 0.000 0.448 299 I N -0.971 119.444 120.570 -0.258 0.000 2.406 299 I HA -0.155 4.013 4.170 -0.003 0.000 0.249 299 I C 2.447 178.369 176.117 -0.325 0.000 1.122 299 I CA 1.466 62.539 61.300 -0.378 0.000 1.431 299 I CB -0.245 37.394 38.000 -0.602 0.000 1.087 299 I HN 0.261 nan 8.210 nan 0.000 0.424 300 T N 1.341 115.763 114.554 -0.220 0.000 2.737 300 T HA -0.094 4.254 4.350 -0.003 0.000 0.265 300 T C 1.953 176.652 174.700 -0.001 0.000 1.038 300 T CA 1.097 63.139 62.100 -0.096 0.000 1.144 300 T CB -0.253 68.620 68.868 0.009 0.000 0.866 300 T HN 0.222 nan 8.240 nan 0.000 0.434 301 L N 0.937 122.152 121.223 -0.013 0.000 2.079 301 L HA -0.123 4.215 4.340 -0.003 0.000 0.210 301 L C 3.038 179.837 176.870 -0.120 0.000 1.081 301 L CA 1.269 56.113 54.840 0.005 0.000 0.752 301 L CB -0.788 41.251 42.059 -0.033 0.000 0.896 301 L HN 0.259 nan 8.230 nan 0.000 0.433 302 A N -0.926 121.775 122.820 -0.199 0.000 2.019 302 A HA -0.198 4.120 4.320 -0.003 0.000 0.219 302 A C 2.286 179.649 177.584 -0.368 0.000 1.164 302 A CA 1.587 53.461 52.037 -0.272 0.000 0.644 302 A CB -0.954 17.902 19.000 -0.240 0.000 0.805 302 A HN 0.568 nan 8.150 nan 0.000 0.449 303 C N -1.987 117.064 119.300 -0.416 0.000 2.472 303 C HA 0.123 4.581 4.460 -0.003 0.000 0.278 303 C C 0.878 175.343 174.990 -0.875 0.000 1.447 303 C CA 0.185 58.828 59.018 -0.625 0.000 1.773 303 C CB -1.642 25.596 27.740 -0.836 0.000 1.793 303 C HN 0.574 nan 8.230 nan 0.000 0.544 304 F N -0.063 119.718 119.950 -0.282 0.000 2.850 304 F HA 0.472 4.997 4.527 -0.003 0.000 0.329 304 F C 1.406 176.836 175.800 -0.616 0.000 1.182 304 F CA 0.487 58.322 58.000 -0.275 0.000 1.270 304 F CB -0.056 38.868 39.000 -0.127 0.000 0.979 304 F HN 0.199 nan 8.300 nan 0.000 0.506 305 G N 0.189 108.157 108.800 -1.387 0.000 2.481 305 G HA2 -0.225 3.733 3.960 -0.003 0.000 0.200 305 G HA3 -0.225 3.733 3.960 -0.003 0.000 0.200 305 G C 0.019 174.569 174.900 -0.583 0.000 1.012 305 G CA -0.456 43.939 45.100 -1.175 0.000 0.676 305 G HN 0.224 nan 8.290 nan 0.000 0.488 306 L N 2.138 123.132 121.223 -0.382 0.000 2.597 306 L HA 0.543 4.881 4.340 -0.003 0.000 0.271 306 L C 0.565 177.315 176.870 -0.199 0.000 1.157 306 L CA 0.383 55.093 54.840 -0.216 0.000 0.928 306 L CB 0.308 42.279 42.059 -0.146 0.000 1.216 306 L HN 0.629 nan 8.230 nan 0.000 0.481 307 A N 5.415 128.152 122.820 -0.138 0.000 2.330 307 A HA 0.491 4.809 4.320 -0.003 0.000 0.327 307 A C 0.780 178.328 177.584 -0.060 0.000 1.155 307 A CA -0.755 51.227 52.037 -0.092 0.000 0.803 307 A CB 1.214 20.173 19.000 -0.068 0.000 1.208 307 A HN 0.900 nan 8.150 nan 0.000 0.477 308 R N 0.624 121.103 120.500 -0.036 0.000 2.237 308 R HA -0.126 4.212 4.340 -0.003 0.000 0.219 308 R C 1.519 177.812 176.300 -0.012 0.000 1.080 308 R CA 1.685 57.778 56.100 -0.012 0.000 0.995 308 R CB 0.071 30.380 30.300 0.014 0.000 0.875 308 R HN 0.958 nan 8.270 nan 0.000 0.462 309 E N -0.200 119.988 120.200 -0.021 0.000 2.285 309 E HA 0.067 4.415 4.350 -0.003 0.000 0.194 309 E C 0.635 177.211 176.600 -0.040 0.000 0.997 309 E CA 0.583 56.970 56.400 -0.022 0.000 0.845 309 E CB 0.315 30.001 29.700 -0.022 0.000 0.782 309 E HN 0.185 nan 8.360 nan 0.000 0.491 310 G N -0.204 108.561 108.800 -0.058 0.000 2.340 310 G HA2 0.098 4.056 3.960 -0.003 0.000 0.527 310 G HA3 0.098 4.056 3.960 -0.003 0.000 0.527 310 G C -1.768 173.055 174.900 -0.128 0.000 1.381 310 G CA -0.594 44.460 45.100 -0.077 0.000 1.001 310 G HN 0.173 nan 8.290 nan 0.000 0.626 311 N N -0.116 118.503 118.700 -0.136 0.000 2.331 311 N HA 0.778 5.516 4.740 -0.003 0.000 0.280 311 N C -0.656 174.782 175.510 -0.120 0.000 1.155 311 N CA -0.751 52.194 53.050 -0.176 0.000 0.822 311 N CB 1.858 40.288 38.487 -0.095 0.000 1.619 311 N HN 0.924 nan 8.380 nan 0.000 0.476 312 H N -1.724 117.316 119.070 -0.050 0.000 3.042 312 H HA 0.552 5.106 4.556 -0.003 0.000 0.346 312 H C -1.434 173.921 175.328 0.044 0.000 1.294 312 H CA -1.010 55.002 56.048 -0.060 0.000 1.141 312 H CB 1.315 30.926 29.762 -0.252 0.000 1.872 312 H HN 0.239 nan 8.280 nan 0.000 0.541 313 K N 1.148 121.759 120.400 0.352 0.000 2.123 313 K HA 0.303 4.621 4.320 -0.003 0.000 0.248 313 K C -2.555 174.195 176.600 0.252 0.000 0.969 313 K CA -1.982 54.463 56.287 0.262 0.000 0.882 313 K CB 0.830 33.445 32.500 0.192 0.000 1.080 313 K HN 0.361 nan 8.250 nan 0.000 0.441 314 P HA 0.066 nan 4.420 nan 0.000 0.238 314 P C -1.065 176.280 177.300 0.074 0.000 1.679 314 P CA 0.596 63.759 63.100 0.106 0.000 1.080 314 P CB -0.177 31.571 31.700 0.080 0.000 1.961 315 I N -0.022 120.610 120.570 0.103 0.000 2.802 315 I HA 0.272 4.440 4.170 -0.003 0.000 0.298 315 I C -0.238 175.910 176.117 0.051 0.000 1.176 315 I CA -1.042 60.265 61.300 0.012 0.000 1.025 315 I CB 2.649 40.575 38.000 -0.123 0.000 1.243 315 I HN -0.150 nan 8.210 nan 0.000 0.424 316 D N 3.528 123.918 120.400 -0.017 0.000 2.365 316 D HA 0.177 4.815 4.640 -0.003 0.000 0.237 316 D C 0.367 176.667 176.300 0.000 0.000 1.190 316 D CA 0.282 54.303 54.000 0.035 0.000 0.867 316 D CB 0.540 41.342 40.800 0.004 0.000 1.050 316 D HN 0.339 nan 8.370 nan 0.000 0.491 317 Y N 2.287 122.549 120.300 -0.063 0.000 2.373 317 Y HA 0.029 4.577 4.550 -0.003 0.000 0.293 317 Y C 1.341 177.223 175.900 -0.030 0.000 1.129 317 Y CA 0.219 58.295 58.100 -0.041 0.000 1.226 317 Y CB 0.335 38.769 38.460 -0.043 0.000 1.000 317 Y HN 0.242 nan 8.280 nan 0.000 0.549 318 L N 0.000 121.295 121.223 0.121 0.000 2.949 318 L HA 0.000 4.338 4.340 -0.003 0.000 0.249 318 L CA 0.000 54.876 54.840 0.059 0.000 0.813 318 L CB 0.000 42.085 42.059 0.044 0.000 0.961 318 L HN 0.000 nan 8.230 nan 0.000 0.502