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 3itx_1_B DATA FIRST_RESID 4 DATA SEQUENCE FRIAQDVVAR ENDRRASALK EDYEALGANL ARRGVDIEAV TAKVEKFFVA DATA SEQUENCE VPSWGVGTGG TRFARFPGTG EPRGIFDKLD DCAVIQQLTR ATPNVSLHIP DATA SEQUENCE WDKADPKELK ARGDALGLGF DAMNSNTFSD APGQAHSYKY GSLSHTNAAT DATA SEQUENCE RAQAVEHNLE CIEIGKAIGS KALTVWIGDG SNFPGQSNFT RAFERYLSAM DATA SEQUENCE AEIYKGLPDD WKLFSEHKMY EPAFYSTVVQ DWGTNYLIAQ TLGPKAQCLV DATA SEQUENCE DLGHHAPNTN IEMIVARLIQ FGKLGGFHFN DSKYGDDDLD AGAIEPYRLF DATA SEQUENCE LVFNELVDAE ARGVKGFHPA HMIDQSHNVT DPIESLINSA NEIRRAYAQA DATA SEQUENCE LLVDRAALSG YQEDNDALMA TETLKRAYRT DVEPILAEAR RRTGGAVDPV DATA SEQUENCE ATYRASGYRA RVAAERPA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 4 F HA 0.000 nan 4.527 nan 0.000 0.279 4 F C 0.000 175.831 175.800 0.052 0.000 0.967 4 F CA 0.000 58.015 58.000 0.026 0.000 1.383 4 F CB 0.000 39.011 39.000 0.018 0.000 1.145 5 R N 1.153 121.784 120.500 0.219 0.000 2.096 5 R HA 0.085 4.423 4.340 -0.002 0.000 0.235 5 R C 0.213 176.658 176.300 0.242 0.000 1.127 5 R CA 1.098 57.332 56.100 0.223 0.000 0.968 5 R CB -0.167 30.207 30.300 0.124 0.000 0.861 5 R HN 0.430 nan 8.270 nan 0.000 0.440 6 I N 0.506 121.178 120.570 0.171 0.000 2.378 6 I HA 0.259 4.428 4.170 -0.002 0.000 0.291 6 I C -0.006 176.165 176.117 0.090 0.000 0.992 6 I CA -1.065 60.308 61.300 0.122 0.000 1.154 6 I CB 1.582 39.615 38.000 0.054 0.000 1.315 6 I HN -0.047 nan 8.210 nan 0.000 0.448 7 A N 5.701 128.561 122.820 0.067 0.000 2.566 7 A HA 0.018 4.337 4.320 -0.002 0.000 0.245 7 A C 1.225 178.769 177.584 -0.068 0.000 1.056 7 A CA 0.193 52.241 52.037 0.020 0.000 0.757 7 A CB -0.065 18.946 19.000 0.018 0.000 0.979 7 A HN 0.882 nan 8.150 nan 0.000 0.508 8 Q N 1.240 120.934 119.800 -0.176 0.000 2.181 8 Q HA -0.249 4.090 4.340 -0.002 0.000 0.205 8 Q C 1.280 177.191 176.000 -0.148 0.000 0.980 8 Q CA 1.948 57.589 55.803 -0.270 0.000 0.862 8 Q CB -0.155 28.314 28.738 -0.448 0.000 0.905 8 Q HN 1.040 nan 8.270 nan 0.000 0.429 9 D N -0.355 119.988 120.400 -0.096 0.000 2.178 9 D HA -0.130 4.509 4.640 -0.002 0.000 0.202 9 D C 1.694 177.965 176.300 -0.049 0.000 0.974 9 D CA 0.784 54.746 54.000 -0.063 0.000 0.841 9 D CB -0.404 40.372 40.800 -0.040 0.000 0.953 9 D HN 0.038 nan 8.370 nan 0.000 0.478 10 V N 0.436 120.324 119.914 -0.043 0.000 2.358 10 V HA -0.192 3.927 4.120 -0.002 0.000 0.246 10 V C 2.634 178.708 176.094 -0.033 0.000 1.047 10 V CA 1.170 63.452 62.300 -0.029 0.000 1.035 10 V CB -0.267 31.546 31.823 -0.017 0.000 0.658 10 V HN 0.184 nan 8.190 nan 0.000 0.452 11 V N 0.371 120.256 119.914 -0.049 0.000 2.358 11 V HA -0.229 3.890 4.120 -0.002 0.000 0.246 11 V C 2.714 178.778 176.094 -0.050 0.000 1.047 11 V CA 1.940 64.210 62.300 -0.049 0.000 1.035 11 V CB -1.158 30.622 31.823 -0.071 0.000 0.658 11 V HN 0.545 nan 8.190 nan 0.000 0.452 12 A N 0.085 122.868 122.820 -0.062 0.000 1.883 12 A HA -0.272 4.047 4.320 -0.002 0.000 0.217 12 A C 2.424 179.985 177.584 -0.039 0.000 1.186 12 A CA 2.190 54.194 52.037 -0.054 0.000 0.624 12 A CB -0.601 18.363 19.000 -0.060 0.000 0.822 12 A HN 0.476 nan 8.150 nan 0.000 0.444 13 R N -0.550 119.929 120.500 -0.035 0.000 2.080 13 R HA -0.166 4.173 4.340 -0.002 0.000 0.236 13 R C 2.011 178.298 176.300 -0.022 0.000 1.137 13 R CA 1.758 57.843 56.100 -0.026 0.000 0.943 13 R CB -0.281 30.006 30.300 -0.022 0.000 0.846 13 R HN 0.471 nan 8.270 nan 0.000 0.431 14 E N 0.512 120.699 120.200 -0.020 0.000 2.110 14 E HA -0.163 4.185 4.350 -0.002 0.000 0.193 14 E C 1.752 178.342 176.600 -0.017 0.000 0.988 14 E CA 1.060 57.452 56.400 -0.015 0.000 0.804 14 E CB -0.364 29.330 29.700 -0.009 0.000 0.745 14 E HN 0.381 nan 8.360 nan 0.000 0.458 15 N N 1.273 119.959 118.700 -0.023 0.000 2.106 15 N HA -0.116 4.622 4.740 -0.002 0.000 0.188 15 N C 1.379 176.873 175.510 -0.026 0.000 1.029 15 N CA 1.075 54.109 53.050 -0.027 0.000 0.848 15 N CB -0.373 38.093 38.487 -0.035 0.000 1.007 15 N HN 0.138 nan 8.380 nan 0.000 0.423 16 D N 0.633 121.017 120.400 -0.026 0.000 2.144 16 D HA -0.097 4.541 4.640 -0.002 0.000 0.199 16 D C 1.853 178.142 176.300 -0.019 0.000 0.984 16 D CA 0.705 54.691 54.000 -0.024 0.000 0.834 16 D CB -0.105 40.681 40.800 -0.024 0.000 0.955 16 D HN 0.289 nan 8.370 nan 0.000 0.465 17 R N 0.342 120.832 120.500 -0.016 0.000 2.152 17 R HA 0.010 4.349 4.340 -0.002 0.000 0.232 17 R C 1.889 178.182 176.300 -0.012 0.000 1.117 17 R CA 0.727 56.819 56.100 -0.013 0.000 0.981 17 R CB 0.014 30.308 30.300 -0.011 0.000 0.870 17 R HN 0.194 nan 8.270 nan 0.000 0.451 18 R N -0.347 120.145 120.500 -0.013 0.000 2.334 18 R HA 0.217 4.556 4.340 -0.002 0.000 0.212 18 R C 1.956 178.248 176.300 -0.014 0.000 0.897 18 R CA 0.367 56.460 56.100 -0.012 0.000 1.056 18 R CB 0.263 30.557 30.300 -0.011 0.000 1.046 18 R HN 0.091 nan 8.270 nan 0.000 0.513 19 A N 1.209 124.018 122.820 -0.019 0.000 1.884 19 A HA -0.235 4.084 4.320 -0.002 0.000 0.219 19 A C 2.119 179.693 177.584 -0.016 0.000 1.197 19 A CA 2.099 54.121 52.037 -0.024 0.000 0.637 19 A CB -0.563 18.422 19.000 -0.026 0.000 0.827 19 A HN 0.217 nan 8.150 nan 0.000 0.450 20 S N -0.326 115.367 115.700 -0.011 0.000 2.368 20 S HA -0.050 4.419 4.470 -0.002 0.000 0.225 20 S C 2.316 176.916 174.600 0.001 0.000 1.030 20 S CA 1.297 59.495 58.200 -0.005 0.000 0.999 20 S CB -0.545 62.652 63.200 -0.005 0.000 0.844 20 S HN 0.841 nan 8.310 nan 0.000 0.459 21 A N 1.404 124.224 122.820 -0.001 0.000 1.877 21 A HA -0.050 4.269 4.320 -0.002 0.000 0.216 21 A C 2.135 179.726 177.584 0.012 0.000 1.186 21 A CA 1.449 53.489 52.037 0.004 0.000 0.620 21 A CB -0.767 18.233 19.000 -0.000 0.000 0.822 21 A HN 0.415 nan 8.150 nan 0.000 0.443 22 L N 0.149 121.377 121.223 0.008 0.000 2.017 22 L HA -0.151 4.188 4.340 -0.002 0.000 0.208 22 L C 2.298 179.197 176.870 0.048 0.000 1.073 22 L CA 2.749 57.600 54.840 0.020 0.000 0.745 22 L CB -0.657 41.396 42.059 -0.009 0.000 0.894 22 L HN 0.478 nan 8.230 nan 0.000 0.432 23 K N -0.545 119.870 120.400 0.026 0.000 2.074 23 K HA -0.281 4.038 4.320 -0.002 0.000 0.209 23 K C 2.167 178.815 176.600 0.080 0.000 1.048 23 K CA 2.009 58.326 56.287 0.049 0.000 0.926 23 K CB -0.238 32.273 32.500 0.018 0.000 0.713 23 K HN 0.558 nan 8.250 nan 0.000 0.444 24 E N 0.136 120.364 120.200 0.047 0.000 2.077 24 E HA -0.200 4.149 4.350 -0.002 0.000 0.193 24 E C 1.467 178.090 176.600 0.039 0.000 0.989 24 E CA 1.573 57.994 56.400 0.035 0.000 0.800 24 E CB 0.094 29.804 29.700 0.016 0.000 0.746 24 E HN 0.355 nan 8.360 nan 0.000 0.452 25 D N -0.485 119.943 120.400 0.048 0.000 2.117 25 D HA -0.159 4.480 4.640 -0.002 0.000 0.198 25 D C 1.688 178.022 176.300 0.056 0.000 0.982 25 D CA 0.789 54.812 54.000 0.037 0.000 0.828 25 D CB -0.338 40.483 40.800 0.035 0.000 0.967 25 D HN 0.255 nan 8.370 nan 0.000 0.464 26 Y N 2.059 122.343 120.300 -0.025 0.000 2.181 26 Y HA -0.162 4.387 4.550 -0.002 0.000 0.288 26 Y C 2.131 178.017 175.900 -0.024 0.000 1.146 26 Y CA 1.577 59.662 58.100 -0.025 0.000 1.164 26 Y CB 0.060 38.508 38.460 -0.021 0.000 0.982 26 Y HN -0.025 nan 8.280 nan 0.000 0.515 27 E N -0.485 119.763 120.200 0.079 0.000 2.106 27 E HA -0.162 4.186 4.350 -0.002 0.000 0.192 27 E C 2.333 178.898 176.600 -0.058 0.000 0.984 27 E CA 0.805 57.208 56.400 0.004 0.000 0.806 27 E CB -0.268 29.460 29.700 0.046 0.000 0.750 27 E HN 0.541 nan 8.360 nan 0.000 0.458 28 A N 1.372 124.166 122.820 -0.045 0.000 1.898 28 A HA -0.143 4.176 4.320 -0.002 0.000 0.216 28 A C 2.163 179.693 177.584 -0.090 0.000 1.181 28 A CA 0.916 52.920 52.037 -0.055 0.000 0.620 28 A CB -0.426 18.552 19.000 -0.037 0.000 0.819 28 A HN 0.213 nan 8.150 nan 0.000 0.442 29 L N 0.115 121.263 121.223 -0.125 0.000 2.093 29 L HA 0.059 4.398 4.340 -0.002 0.000 0.208 29 L C 2.320 179.071 176.870 -0.200 0.000 1.085 29 L CA 2.131 56.877 54.840 -0.158 0.000 0.755 29 L CB -1.062 40.889 42.059 -0.180 0.000 0.904 29 L HN 0.283 nan 8.230 nan 0.000 0.435 30 G N -0.880 107.758 108.800 -0.270 0.000 2.418 30 G HA2 -0.258 3.701 3.960 -0.002 0.000 0.217 30 G HA3 -0.258 3.701 3.960 -0.002 0.000 0.217 30 G C 1.603 176.417 174.900 -0.143 0.000 1.158 30 G CA 0.787 45.733 45.100 -0.256 0.000 0.771 30 G HN 0.612 nan 8.290 nan 0.000 0.545 31 A N 1.031 123.786 122.820 -0.108 0.000 1.933 31 A HA -0.123 4.196 4.320 -0.002 0.000 0.218 31 A C 2.213 179.755 177.584 -0.069 0.000 1.175 31 A CA 1.913 53.907 52.037 -0.072 0.000 0.628 31 A CB -0.561 18.407 19.000 -0.054 0.000 0.814 31 A HN 0.458 nan 8.150 nan 0.000 0.444 32 N N 0.358 119.011 118.700 -0.079 0.000 2.106 32 N HA -0.101 4.638 4.740 -0.002 0.000 0.188 32 N C 1.759 177.226 175.510 -0.071 0.000 1.029 32 N CA 1.543 54.550 53.050 -0.071 0.000 0.848 32 N CB -0.258 38.184 38.487 -0.076 0.000 1.007 32 N HN 0.497 nan 8.380 nan 0.000 0.423 33 L N 0.817 121.986 121.223 -0.090 0.000 2.131 33 L HA -0.088 4.251 4.340 -0.002 0.000 0.210 33 L C 2.708 179.538 176.870 -0.067 0.000 1.092 33 L CA 1.072 55.862 54.840 -0.084 0.000 0.759 33 L CB -0.507 41.487 42.059 -0.108 0.000 0.903 33 L HN 0.185 nan 8.230 nan 0.000 0.435 34 A N 0.221 123.001 122.820 -0.067 0.000 1.902 34 A HA -0.203 4.115 4.320 -0.002 0.000 0.217 34 A C 2.356 179.916 177.584 -0.040 0.000 1.181 34 A CA 1.394 53.400 52.037 -0.051 0.000 0.623 34 A CB -0.453 18.518 19.000 -0.049 0.000 0.818 34 A HN 0.327 nan 8.150 nan 0.000 0.443 35 R N -0.839 119.636 120.500 -0.041 0.000 2.189 35 R HA -0.025 4.314 4.340 -0.002 0.000 0.223 35 R C 1.474 177.757 176.300 -0.029 0.000 1.092 35 R CA 1.155 57.236 56.100 -0.032 0.000 0.989 35 R CB -0.147 30.134 30.300 -0.032 0.000 0.876 35 R HN 0.441 nan 8.270 nan 0.000 0.457 36 R N -0.371 120.109 120.500 -0.034 0.000 2.388 36 R HA 0.118 4.457 4.340 -0.002 0.000 0.247 36 R C 0.642 176.926 176.300 -0.027 0.000 0.931 36 R CA 0.421 56.504 56.100 -0.028 0.000 1.082 36 R CB 0.781 31.061 30.300 -0.032 0.000 1.135 36 R HN 0.268 nan 8.270 nan 0.000 0.525 37 G N 0.799 109.582 108.800 -0.029 0.000 2.198 37 G HA2 -0.248 3.710 3.960 -0.002 0.000 0.260 37 G HA3 -0.248 3.710 3.960 -0.002 0.000 0.260 37 G C -0.094 174.788 174.900 -0.031 0.000 1.025 37 G CA 0.190 45.274 45.100 -0.027 0.000 0.769 37 G HN 0.167 nan 8.290 nan 0.000 0.507 38 V N 0.158 120.049 119.914 -0.039 0.000 2.540 38 V HA 0.539 4.658 4.120 -0.002 0.000 0.302 38 V C -0.341 175.723 176.094 -0.050 0.000 1.035 38 V CA -0.959 61.314 62.300 -0.044 0.000 0.873 38 V CB 2.036 33.828 31.823 -0.053 0.000 0.992 38 V HN 0.303 nan 8.190 nan 0.000 0.428 39 D N 3.791 124.165 120.400 -0.043 0.000 2.347 39 D HA 0.187 4.825 4.640 -0.002 0.000 0.235 39 D C 0.967 177.238 176.300 -0.048 0.000 1.149 39 D CA -0.352 53.624 54.000 -0.039 0.000 0.850 39 D CB 1.164 41.952 40.800 -0.020 0.000 1.061 39 D HN 0.363 nan 8.370 nan 0.000 0.487 40 I N 3.697 124.220 120.570 -0.079 0.000 2.248 40 I HA -0.216 3.953 4.170 -0.002 0.000 0.248 40 I C 1.508 177.617 176.117 -0.014 0.000 1.107 40 I CA 1.378 62.613 61.300 -0.109 0.000 1.373 40 I CB -0.134 37.702 38.000 -0.274 0.000 1.055 40 I HN 0.480 nan 8.210 nan 0.000 0.418 41 E N 0.888 121.105 120.200 0.027 0.000 2.118 41 E HA -0.180 4.169 4.350 -0.002 0.000 0.195 41 E C 2.201 178.830 176.600 0.049 0.000 0.992 41 E CA 1.412 57.859 56.400 0.078 0.000 0.804 41 E CB -0.324 29.416 29.700 0.066 0.000 0.741 41 E HN 0.586 nan 8.360 nan 0.000 0.458 42 A N 0.797 123.628 122.820 0.019 0.000 1.930 42 A HA -0.115 4.203 4.320 -0.002 0.000 0.217 42 A C 2.600 180.186 177.584 0.004 0.000 1.175 42 A CA 1.353 53.396 52.037 0.011 0.000 0.627 42 A CB -0.496 18.502 19.000 -0.003 0.000 0.815 42 A HN 0.140 nan 8.150 nan 0.000 0.443 43 V N -0.462 119.444 119.914 -0.014 0.000 2.307 43 V HA -0.195 3.924 4.120 -0.002 0.000 0.245 43 V C 2.701 178.797 176.094 0.004 0.000 1.045 43 V CA 2.382 64.659 62.300 -0.039 0.000 1.024 43 V CB -1.345 30.436 31.823 -0.070 0.000 0.651 43 V HN 0.568 nan 8.190 nan 0.000 0.449 44 T N 0.668 115.251 114.554 0.049 0.000 2.720 44 T HA -0.184 4.165 4.350 -0.002 0.000 0.268 44 T C 2.089 176.829 174.700 0.067 0.000 1.037 44 T CA 1.684 63.836 62.100 0.086 0.000 1.144 44 T CB -0.464 68.502 68.868 0.163 0.000 0.864 44 T HN 0.567 nan 8.240 nan 0.000 0.444 45 A N 1.689 124.544 122.820 0.059 0.000 1.908 45 A HA -0.156 4.163 4.320 -0.002 0.000 0.218 45 A C 2.265 179.886 177.584 0.061 0.000 1.181 45 A CA 1.626 53.695 52.037 0.053 0.000 0.627 45 A CB -0.405 18.623 19.000 0.047 0.000 0.818 45 A HN 0.470 nan 8.150 nan 0.000 0.445 46 K N -0.608 119.837 120.400 0.076 0.000 2.103 46 K HA 0.010 4.329 4.320 -0.002 0.000 0.204 46 K C 1.817 178.550 176.600 0.222 0.000 1.052 46 K CA 1.129 57.501 56.287 0.141 0.000 0.945 46 K CB -0.249 32.335 32.500 0.141 0.000 0.722 46 K HN 0.299 nan 8.250 nan 0.000 0.443 47 V N 2.075 122.095 119.914 0.176 0.000 2.407 47 V HA -0.227 3.891 4.120 -0.002 0.000 0.248 47 V C 1.817 177.958 176.094 0.079 0.000 1.055 47 V CA 1.751 64.160 62.300 0.181 0.000 1.049 47 V CB -0.440 31.438 31.823 0.092 0.000 0.662 47 V HN 0.331 nan 8.190 nan 0.000 0.455 48 E N -0.168 120.061 120.200 0.048 0.000 2.204 48 E HA -0.190 4.158 4.350 -0.002 0.000 0.195 48 E C 1.783 178.331 176.600 -0.088 0.000 0.990 48 E CA 0.850 57.267 56.400 0.028 0.000 0.821 48 E CB -0.068 29.663 29.700 0.052 0.000 0.750 48 E HN 0.538 nan 8.360 nan 0.000 0.477 49 K N -0.023 120.258 120.400 -0.199 0.000 2.372 49 K HA 0.093 4.412 4.320 -0.002 0.000 0.200 49 K C -0.356 175.646 176.600 -0.996 0.000 1.022 49 K CA -0.342 55.614 56.287 -0.551 0.000 1.125 49 K CB 0.336 32.718 32.500 -0.196 0.000 0.855 49 K HN -0.027 nan 8.250 nan 0.000 0.524 50 F N 1.447 120.903 119.950 -0.824 0.000 2.404 50 F HA 0.313 4.838 4.527 -0.002 0.000 0.358 50 F C -0.682 174.728 175.800 -0.650 0.000 1.120 50 F CA -0.925 56.637 58.000 -0.731 0.000 1.144 50 F CB 0.323 38.905 39.000 -0.697 0.000 1.133 50 F HN -0.217 nan 8.300 nan 0.000 0.495 51 F N 4.971 124.543 119.950 -0.630 0.000 2.538 51 F HA 0.721 5.247 4.527 -0.002 0.000 0.325 51 F C -0.534 175.003 175.800 -0.439 0.000 1.066 51 F CA -1.467 56.310 58.000 -0.370 0.000 0.946 51 F CB 1.589 40.456 39.000 -0.222 0.000 1.199 51 F HN 0.201 nan 8.300 nan 0.000 0.473 52 V N 1.471 121.407 119.914 0.037 0.000 2.808 52 V HA 0.844 4.963 4.120 -0.002 0.000 0.308 52 V C -0.736 175.396 176.094 0.064 0.000 1.099 52 V CA -0.815 61.530 62.300 0.076 0.000 0.920 52 V CB 1.533 33.444 31.823 0.146 0.000 1.014 52 V HN 1.077 nan 8.190 nan 0.000 0.425 53 A N 5.441 128.298 122.820 0.062 0.000 2.407 53 A HA 0.664 4.982 4.320 -0.002 0.000 0.248 53 A C -0.078 177.487 177.584 -0.032 0.000 1.082 53 A CA 0.254 52.293 52.037 0.004 0.000 0.785 53 A CB 0.726 19.735 19.000 0.015 0.000 1.020 53 A HN 1.875 nan 8.150 nan 0.000 0.489 54 V N 0.167 120.032 119.914 -0.081 0.000 2.483 54 V HA 0.685 4.804 4.120 -0.002 0.000 0.295 54 V C -2.604 173.352 176.094 -0.230 0.000 1.035 54 V CA -2.460 59.759 62.300 -0.136 0.000 0.896 54 V CB 1.520 33.274 31.823 -0.115 0.000 0.986 54 V HN 0.783 nan 8.190 nan 0.000 0.447 55 P HA 0.195 nan 4.420 nan 0.000 0.281 55 P C 0.912 177.866 177.300 -0.576 0.000 1.252 55 P CA 0.030 62.586 63.100 -0.906 0.000 0.778 55 P CB 1.783 32.406 31.700 -1.795 0.000 0.895 56 S N 2.876 118.463 115.700 -0.188 0.000 2.400 56 S HA -0.192 4.277 4.470 -0.002 0.000 0.232 56 S C 1.529 176.233 174.600 0.173 0.000 1.025 56 S CA 0.918 59.183 58.200 0.108 0.000 0.993 56 S CB -1.463 61.933 63.200 0.326 0.000 0.808 56 S HN 0.718 nan 8.310 nan 0.000 0.478 57 W N 1.708 123.146 121.300 0.229 0.000 2.937 57 W HA 0.557 5.216 4.660 -0.002 0.000 0.245 57 W C 1.775 178.370 176.519 0.127 0.000 1.306 57 W CA -0.260 57.190 57.345 0.175 0.000 1.470 57 W CB -0.698 28.936 29.460 0.290 0.000 1.132 57 W HN 0.192 nan 8.180 nan 0.000 0.675 58 G N 1.440 110.089 108.800 -0.252 0.000 2.572 58 G HA2 -0.108 3.850 3.960 -0.002 0.000 0.216 58 G HA3 -0.108 3.850 3.960 -0.002 0.000 0.216 58 G C 1.200 176.162 174.900 0.104 0.000 1.133 58 G CA 1.162 46.217 45.100 -0.075 0.000 0.791 58 G HN 0.409 nan 8.290 nan 0.000 0.538 59 V N -1.453 118.485 119.914 0.041 0.000 3.623 59 V HA 0.410 4.528 4.120 -0.002 0.000 0.271 59 V C 1.268 177.413 176.094 0.085 0.000 1.248 59 V CA 0.057 62.380 62.300 0.039 0.000 1.156 59 V CB -0.592 31.248 31.823 0.029 0.000 0.870 59 V HN 0.205 nan 8.190 nan 0.000 0.453 60 G N -0.016 108.851 108.800 0.111 0.000 2.412 60 G HA2 0.481 4.440 3.960 -0.002 0.000 0.318 60 G HA3 0.481 4.440 3.960 -0.002 0.000 0.318 60 G C -0.307 174.667 174.900 0.123 0.000 1.146 60 G CA -0.356 44.803 45.100 0.099 0.000 0.882 60 G HN 0.177 nan 8.290 nan 0.000 0.501 61 T N 0.738 115.357 114.554 0.107 0.000 2.870 61 T HA 0.451 4.800 4.350 -0.002 0.000 0.300 61 T C 1.005 175.766 174.700 0.102 0.000 0.989 61 T CA 0.497 62.672 62.100 0.125 0.000 1.139 61 T CB 1.053 69.993 68.868 0.120 0.000 0.920 61 T HN 0.704 nan 8.240 nan 0.000 0.537 62 G N 1.187 110.054 108.800 0.112 0.000 2.535 62 G HA2 0.713 4.672 3.960 -0.002 0.000 0.303 62 G HA3 0.713 4.672 3.960 -0.002 0.000 0.303 62 G C -0.023 174.928 174.900 0.085 0.000 1.237 62 G CA -0.343 44.803 45.100 0.078 0.000 0.986 62 G HN 0.975 nan 8.290 nan 0.000 0.494 63 G N -1.915 106.925 108.800 0.067 0.000 2.663 63 G HA2 0.719 4.678 3.960 -0.002 0.000 0.299 63 G HA3 0.719 4.678 3.960 -0.002 0.000 0.299 63 G C -0.466 174.481 174.900 0.077 0.000 1.372 63 G CA 0.370 45.518 45.100 0.079 0.000 0.781 63 G HN 1.151 nan 8.290 nan 0.000 0.491 64 T N -3.026 111.585 114.554 0.095 0.000 2.807 64 T HA 0.456 4.805 4.350 -0.002 0.000 0.277 64 T C 1.391 176.102 174.700 0.019 0.000 1.006 64 T CA -0.194 61.965 62.100 0.099 0.000 1.006 64 T CB 1.719 70.718 68.868 0.218 0.000 1.274 64 T HN 0.794 nan 8.240 nan 0.000 0.569 65 R N -0.554 119.892 120.500 -0.089 0.000 2.285 65 R HA 0.096 4.434 4.340 -0.002 0.000 0.213 65 R C 1.133 177.238 176.300 -0.326 0.000 1.068 65 R CA 1.109 57.066 56.100 -0.239 0.000 1.004 65 R CB -0.729 29.355 30.300 -0.360 0.000 0.873 65 R HN 0.507 nan 8.270 nan 0.000 0.467 66 F N 0.954 120.915 119.950 0.017 0.000 2.387 66 F HA 0.375 4.901 4.527 -0.002 0.000 0.294 66 F C 1.092 176.866 175.800 -0.043 0.000 1.093 66 F CA 0.571 58.575 58.000 0.007 0.000 1.420 66 F CB 0.363 39.385 39.000 0.037 0.000 1.086 66 F HN 0.218 nan 8.300 nan 0.000 0.531 67 A N -0.338 122.527 122.820 0.075 0.000 2.522 67 A HA 0.608 4.927 4.320 -0.002 0.000 0.294 67 A C -1.230 176.208 177.584 -0.243 0.000 1.001 67 A CA -0.885 51.042 52.037 -0.182 0.000 0.642 67 A CB 0.883 19.645 19.000 -0.397 0.000 1.326 67 A HN 0.057 nan 8.150 nan 0.000 0.435 68 R N 0.472 120.726 120.500 -0.410 0.000 2.532 68 R HA 0.683 5.022 4.340 -0.002 0.000 0.297 68 R C -2.081 173.995 176.300 -0.374 0.000 0.984 68 R CA -0.481 55.479 56.100 -0.234 0.000 0.884 68 R CB 0.809 31.046 30.300 -0.106 0.000 1.182 68 R HN 0.581 nan 8.270 nan 0.000 0.442 69 F N 5.973 125.952 119.950 0.049 0.000 2.310 69 F HA 0.342 4.868 4.527 -0.002 0.000 0.365 69 F C -1.543 174.284 175.800 0.045 0.000 1.080 69 F CA -1.954 56.073 58.000 0.045 0.000 1.187 69 F CB 1.043 40.071 39.000 0.046 0.000 1.465 69 F HN 0.305 nan 8.300 nan 0.000 0.496 70 P HA 0.164 nan 4.420 nan 0.000 0.269 70 P C 0.312 177.685 177.300 0.121 0.000 1.215 70 P CA 0.067 63.236 63.100 0.116 0.000 0.780 70 P CB 1.363 33.104 31.700 0.068 0.000 0.898 71 G N 1.093 109.956 108.800 0.105 0.000 2.583 71 G HA2 0.537 4.495 3.960 -0.002 0.000 0.280 71 G HA3 0.537 4.495 3.960 -0.002 0.000 0.280 71 G C -0.234 174.712 174.900 0.077 0.000 1.376 71 G CA -0.401 44.755 45.100 0.094 0.000 1.043 71 G HN 0.674 nan 8.290 nan 0.000 0.538 72 T N -3.516 111.079 114.554 0.069 0.000 2.874 72 T HA 0.449 4.798 4.350 -0.002 0.000 0.281 72 T C 1.253 175.986 174.700 0.055 0.000 0.994 72 T CA 0.706 62.837 62.100 0.053 0.000 1.015 72 T CB 1.042 69.933 68.868 0.040 0.000 1.028 72 T HN 2.151 nan 8.240 nan 0.000 0.523 73 G N 1.212 110.034 108.800 0.037 0.000 2.341 73 G HA2 -0.203 3.756 3.960 -0.002 0.000 0.292 73 G HA3 -0.203 3.756 3.960 -0.002 0.000 0.292 73 G C -0.036 174.899 174.900 0.058 0.000 1.021 73 G CA -0.093 45.026 45.100 0.031 0.000 0.905 73 G HN 0.886 nan 8.290 nan 0.000 0.508 74 E N 0.878 121.113 120.200 0.058 0.000 2.415 74 E HA 0.143 4.491 4.350 -0.002 0.000 0.263 74 E C -1.702 174.938 176.600 0.067 0.000 0.995 74 E CA -1.162 55.277 56.400 0.066 0.000 0.915 74 E CB 0.833 30.565 29.700 0.053 0.000 0.951 74 E HN 0.373 nan 8.360 nan 0.000 0.449 75 P HA 0.130 nan 4.420 nan 0.000 0.276 75 P C -0.497 176.846 177.300 0.071 0.000 1.235 75 P CA -0.242 62.912 63.100 0.089 0.000 0.772 75 P CB 0.727 32.492 31.700 0.110 0.000 0.871 76 R N 2.296 122.841 120.500 0.075 0.000 2.409 76 R HA 0.648 4.986 4.340 -0.002 0.000 0.313 76 R C 0.577 176.924 176.300 0.079 0.000 0.953 76 R CA -0.349 55.787 56.100 0.060 0.000 0.849 76 R CB 0.978 31.310 30.300 0.053 0.000 1.171 76 R HN 0.906 nan 8.270 nan 0.000 0.458 77 G N 1.630 110.467 108.800 0.062 0.000 2.699 77 G HA2 -0.257 3.702 3.960 -0.002 0.000 0.686 77 G HA3 -0.257 3.702 3.960 -0.002 0.000 0.686 77 G C 0.426 175.351 174.900 0.042 0.000 1.301 77 G CA -0.302 44.829 45.100 0.052 0.000 0.816 77 G HN 0.515 nan 8.290 nan 0.000 0.595 78 I N 0.350 120.885 120.570 -0.057 0.000 2.454 78 I HA 0.073 4.242 4.170 -0.002 0.000 0.254 78 I C 2.342 178.430 176.117 -0.049 0.000 1.156 78 I CA 1.637 62.893 61.300 -0.072 0.000 1.433 78 I CB -0.442 37.455 38.000 -0.172 0.000 1.082 78 I HN 0.504 nan 8.210 nan 0.000 0.432 79 F N 0.695 120.716 119.950 0.119 0.000 2.113 79 F HA -0.137 4.388 4.527 -0.002 0.000 0.297 79 F C 2.368 178.228 175.800 0.100 0.000 1.103 79 F CA 1.356 59.419 58.000 0.104 0.000 1.248 79 F CB -1.203 37.847 39.000 0.083 0.000 0.999 79 F HN 0.095 nan 8.300 nan 0.000 0.475 80 D N 0.335 120.894 120.400 0.266 0.000 2.117 80 D HA -0.134 4.505 4.640 -0.002 0.000 0.197 80 D C 2.153 178.556 176.300 0.172 0.000 0.987 80 D CA 1.195 55.309 54.000 0.191 0.000 0.829 80 D CB -0.311 40.577 40.800 0.147 0.000 0.961 80 D HN 0.223 nan 8.370 nan 0.000 0.460 81 K N 0.201 120.691 120.400 0.151 0.000 2.063 81 K HA -0.075 4.243 4.320 -0.002 0.000 0.208 81 K C 2.309 178.984 176.600 0.126 0.000 1.048 81 K CA 0.656 57.022 56.287 0.132 0.000 0.928 81 K CB -0.165 32.414 32.500 0.133 0.000 0.713 81 K HN 0.151 nan 8.250 nan 0.000 0.442 82 L N 1.041 122.353 121.223 0.148 0.000 2.083 82 L HA -0.214 4.125 4.340 -0.002 0.000 0.209 82 L C 1.894 178.832 176.870 0.113 0.000 1.083 82 L CA 1.031 55.949 54.840 0.130 0.000 0.752 82 L CB -0.471 41.699 42.059 0.184 0.000 0.899 82 L HN 0.180 nan 8.230 nan 0.000 0.433 83 D N 0.135 120.629 120.400 0.156 0.000 2.123 83 D HA -0.186 4.453 4.640 -0.002 0.000 0.196 83 D C 1.756 178.154 176.300 0.165 0.000 0.992 83 D CA 1.288 55.387 54.000 0.165 0.000 0.833 83 D CB -0.149 40.773 40.800 0.203 0.000 0.954 83 D HN 0.312 nan 8.370 nan 0.000 0.455 84 D N -0.575 119.924 120.400 0.165 0.000 2.162 84 D HA -0.054 4.585 4.640 -0.002 0.000 0.203 84 D C 2.134 178.431 176.300 -0.006 0.000 0.967 84 D CA 0.339 54.411 54.000 0.121 0.000 0.840 84 D CB -0.487 40.408 40.800 0.159 0.000 0.972 84 D HN 0.208 nan 8.370 nan 0.000 0.482 85 C N 1.071 120.373 119.300 0.003 0.000 2.422 85 C HA 0.007 4.465 4.460 -0.002 0.000 0.279 85 C C 2.835 177.786 174.990 -0.066 0.000 1.305 85 C CA 0.647 59.638 59.018 -0.045 0.000 1.757 85 C CB -0.957 26.762 27.740 -0.036 0.000 1.962 85 C HN 0.352 nan 8.230 nan 0.000 0.499 86 A N 0.286 123.081 122.820 -0.041 0.000 1.972 86 A HA -0.093 4.226 4.320 -0.002 0.000 0.219 86 A C 2.237 179.780 177.584 -0.067 0.000 1.169 86 A CA 1.999 54.008 52.037 -0.046 0.000 0.635 86 A CB -0.560 18.435 19.000 -0.008 0.000 0.810 86 A HN 0.391 nan 8.150 nan 0.000 0.446 87 V N 0.295 120.133 119.914 -0.127 0.000 2.307 87 V HA -0.275 3.844 4.120 -0.002 0.000 0.245 87 V C 2.408 178.420 176.094 -0.136 0.000 1.045 87 V CA 2.041 64.227 62.300 -0.190 0.000 1.024 87 V CB -0.729 30.850 31.823 -0.406 0.000 0.651 87 V HN 0.597 nan 8.190 nan 0.000 0.449 88 I N 0.099 120.581 120.570 -0.146 0.000 2.163 88 I HA -0.313 3.856 4.170 -0.002 0.000 0.243 88 I C 2.659 178.726 176.117 -0.084 0.000 1.085 88 I CA 1.974 63.196 61.300 -0.130 0.000 1.347 88 I CB -0.465 37.456 38.000 -0.132 0.000 1.044 88 I HN 0.365 nan 8.210 nan 0.000 0.408 89 Q N 1.309 121.064 119.800 -0.076 0.000 2.046 89 Q HA -0.267 4.071 4.340 -0.002 0.000 0.200 89 Q C 2.164 178.144 176.000 -0.033 0.000 0.975 89 Q CA 1.892 57.659 55.803 -0.061 0.000 0.836 89 Q CB -0.461 28.226 28.738 -0.086 0.000 0.896 89 Q HN 0.499 nan 8.270 nan 0.000 0.428 90 Q N -0.572 119.215 119.800 -0.021 0.000 2.096 90 Q HA -0.157 4.182 4.340 -0.002 0.000 0.204 90 Q C 1.939 177.940 176.000 0.001 0.000 0.982 90 Q CA 1.760 57.572 55.803 0.015 0.000 0.850 90 Q CB -0.091 28.678 28.738 0.051 0.000 0.901 90 Q HN 0.542 nan 8.270 nan 0.000 0.422 91 L N -0.433 120.780 121.223 -0.016 0.000 2.209 91 L HA -0.035 4.304 4.340 -0.002 0.000 0.207 91 L C 2.504 179.367 176.870 -0.011 0.000 1.094 91 L CA 1.434 56.266 54.840 -0.013 0.000 0.790 91 L CB -0.254 41.796 42.059 -0.015 0.000 0.932 91 L HN 0.390 nan 8.230 nan 0.000 0.447 92 T N -5.139 109.406 114.554 -0.014 0.000 3.023 92 T HA 0.068 4.417 4.350 -0.002 0.000 0.249 92 T C 1.141 175.862 174.700 0.036 0.000 1.050 92 T CA -0.357 61.745 62.100 0.003 0.000 1.088 92 T CB 0.251 69.116 68.868 -0.006 0.000 0.946 92 T HN 0.090 nan 8.240 nan 0.000 0.480 93 R N 0.434 120.954 120.500 0.032 0.000 3.863 93 R HA -0.156 4.182 4.340 -0.002 0.000 0.313 93 R C 0.851 177.248 176.300 0.162 0.000 1.202 93 R CA 0.883 57.022 56.100 0.064 0.000 0.852 93 R CB -2.442 27.907 30.300 0.081 0.000 1.292 93 R HN 0.717 nan 8.270 nan 0.000 0.519 94 A N -0.316 122.588 122.820 0.140 0.000 2.469 94 A HA 0.171 4.490 4.320 -0.002 0.000 0.245 94 A C 0.889 178.579 177.584 0.176 0.000 1.221 94 A CA 0.830 53.019 52.037 0.254 0.000 0.946 94 A CB 0.481 19.579 19.000 0.163 0.000 1.049 94 A HN 0.298 nan 8.150 nan 0.000 0.529 95 T N -2.607 111.964 114.554 0.029 0.000 3.630 95 T HA 0.334 4.682 4.350 -0.002 0.000 0.238 95 T C -1.849 172.768 174.700 -0.139 0.000 1.195 95 T CA -0.945 61.129 62.100 -0.043 0.000 1.433 95 T CB 0.921 69.762 68.868 -0.045 0.000 0.940 95 T HN 0.096 nan 8.240 nan 0.000 0.641 96 P HA -0.021 nan 4.420 nan 0.000 0.223 96 P C -0.111 177.027 177.300 -0.271 0.000 1.151 96 P CA 0.496 63.404 63.100 -0.319 0.000 0.787 96 P CB 0.039 31.407 31.700 -0.555 0.000 0.788 97 N N -0.816 117.751 118.700 -0.221 0.000 2.314 97 N HA 0.393 5.132 4.740 -0.002 0.000 0.304 97 N C -1.151 174.271 175.510 -0.145 0.000 1.073 97 N CA -0.883 52.049 53.050 -0.196 0.000 0.822 97 N CB 2.448 40.854 38.487 -0.136 0.000 1.280 97 N HN -0.303 nan 8.380 nan 0.000 0.489 98 V N 0.765 120.582 119.914 -0.161 0.000 2.581 98 V HA 0.433 4.552 4.120 -0.002 0.000 0.303 98 V C -0.149 175.994 176.094 0.081 0.000 1.041 98 V CA -0.628 61.635 62.300 -0.061 0.000 0.907 98 V CB 1.762 33.548 31.823 -0.062 0.000 0.994 98 V HN 0.615 nan 8.190 nan 0.000 0.442 99 S N 4.160 119.912 115.700 0.087 0.000 2.429 99 S HA 0.676 5.144 4.470 -0.002 0.000 0.302 99 S C -0.507 174.304 174.600 0.350 0.000 1.115 99 S CA -0.526 57.793 58.200 0.198 0.000 1.095 99 S CB 0.231 63.527 63.200 0.160 0.000 0.987 99 S HN 0.511 nan 8.310 nan 0.000 0.474 100 L N 4.216 125.659 121.223 0.366 0.000 2.399 100 L HA 0.522 4.860 4.340 -0.002 0.000 0.265 100 L C 0.137 177.240 176.870 0.389 0.000 1.089 100 L CA -0.835 54.239 54.840 0.390 0.000 0.802 100 L CB 0.826 43.025 42.059 0.233 0.000 1.180 100 L HN 0.586 nan 8.230 nan 0.000 0.454 101 H N 2.945 122.206 119.070 0.319 0.000 2.609 101 H HA 0.461 5.015 4.556 -0.002 0.000 0.344 101 H C -1.070 174.247 175.328 -0.018 0.000 1.040 101 H CA -0.556 55.526 56.048 0.056 0.000 1.216 101 H CB 1.786 31.475 29.762 -0.122 0.000 1.529 101 H HN 0.226 nan 8.280 nan 0.000 0.519 102 I N 6.785 127.382 120.570 0.045 0.000 2.412 102 I HA 0.198 4.366 4.170 -0.002 0.000 0.296 102 I C -1.644 174.501 176.117 0.047 0.000 0.987 102 I CA -2.640 58.696 61.300 0.061 0.000 1.180 102 I CB 1.823 39.830 38.000 0.010 0.000 1.340 102 I HN 0.460 nan 8.210 nan 0.000 0.455 103 P HA -0.021 nan 4.420 nan 0.000 0.249 103 P C 1.071 178.482 177.300 0.184 0.000 1.229 103 P CA 0.400 63.553 63.100 0.087 0.000 0.788 103 P CB 0.208 31.954 31.700 0.077 0.000 1.072 104 W N 1.871 123.218 121.300 0.078 0.000 2.321 104 W HA -0.109 4.550 4.660 -0.002 0.000 0.306 104 W C 0.964 177.520 176.519 0.061 0.000 1.217 104 W CA 1.089 58.469 57.345 0.058 0.000 1.257 104 W CB -1.706 27.788 29.460 0.057 0.000 1.145 104 W HN 0.116 nan 8.180 nan 0.000 0.509 105 D N 0.244 120.831 120.400 0.312 0.000 2.395 105 D HA 0.013 4.651 4.640 -0.002 0.000 0.226 105 D C 0.439 176.768 176.300 0.048 0.000 1.146 105 D CA 0.073 54.170 54.000 0.162 0.000 0.830 105 D CB -0.332 40.586 40.800 0.196 0.000 0.958 105 D HN 0.257 nan 8.370 nan 0.000 0.501 106 K N 0.658 121.096 120.400 0.063 0.000 2.484 106 K HA 0.423 4.742 4.320 -0.002 0.000 0.280 106 K C -0.133 176.455 176.600 -0.020 0.000 1.013 106 K CA -0.173 56.127 56.287 0.021 0.000 1.029 106 K CB 0.960 33.487 32.500 0.044 0.000 0.902 106 K HN -0.067 nan 8.250 nan 0.000 0.481 107 A N 2.457 125.257 122.820 -0.034 0.000 2.566 107 A HA 0.206 4.524 4.320 -0.002 0.000 0.290 107 A C -1.707 175.887 177.584 0.017 0.000 1.071 107 A CA -0.954 51.070 52.037 -0.023 0.000 0.658 107 A CB 0.970 19.872 19.000 -0.164 0.000 1.285 107 A HN 0.859 nan 8.150 nan 0.000 0.427 108 D N 0.978 121.425 120.400 0.079 0.000 2.451 108 D HA 0.306 4.944 4.640 -0.002 0.000 0.254 108 D C -1.472 174.857 176.300 0.048 0.000 1.204 108 D CA -0.612 53.429 54.000 0.067 0.000 0.896 108 D CB 0.858 41.715 40.800 0.095 0.000 1.136 108 D HN 0.126 nan 8.370 nan 0.000 0.499 109 P HA -0.211 nan 4.420 nan 0.000 0.216 109 P C 0.822 178.121 177.300 -0.003 0.000 1.153 109 P CA 1.585 64.666 63.100 -0.033 0.000 0.858 109 P CB 0.169 31.845 31.700 -0.039 0.000 0.789 110 K N -0.417 119.999 120.400 0.026 0.000 2.097 110 K HA -0.166 4.152 4.320 -0.002 0.000 0.206 110 K C 2.135 178.781 176.600 0.077 0.000 1.049 110 K CA 1.252 57.565 56.287 0.043 0.000 0.933 110 K CB -0.332 32.190 32.500 0.036 0.000 0.717 110 K HN 0.265 nan 8.250 nan 0.000 0.442 111 E N 0.902 121.168 120.200 0.111 0.000 2.072 111 E HA -0.127 4.221 4.350 -0.002 0.000 0.191 111 E C 2.102 178.859 176.600 0.262 0.000 0.985 111 E CA 0.684 57.189 56.400 0.175 0.000 0.801 111 E CB 0.031 29.882 29.700 0.252 0.000 0.750 111 E HN 0.212 nan 8.360 nan 0.000 0.452 112 L N 0.708 122.061 121.223 0.218 0.000 1.994 112 L HA -0.227 4.112 4.340 -0.002 0.000 0.208 112 L C 2.577 179.600 176.870 0.254 0.000 1.071 112 L CA 1.175 56.132 54.840 0.196 0.000 0.745 112 L CB -0.327 41.687 42.059 -0.075 0.000 0.892 112 L HN 0.024 nan 8.230 nan 0.000 0.431 113 K N 0.378 120.861 120.400 0.138 0.000 2.057 113 K HA -0.134 4.185 4.320 -0.002 0.000 0.207 113 K C 1.971 178.706 176.600 0.226 0.000 1.049 113 K CA 1.615 58.046 56.287 0.240 0.000 0.931 113 K CB -0.384 32.187 32.500 0.118 0.000 0.714 113 K HN 0.261 nan 8.250 nan 0.000 0.440 114 A N 0.368 123.281 122.820 0.156 0.000 1.898 114 A HA -0.126 4.192 4.320 -0.002 0.000 0.216 114 A C 2.174 179.829 177.584 0.117 0.000 1.181 114 A CA 1.758 53.861 52.037 0.109 0.000 0.620 114 A CB -0.517 18.528 19.000 0.074 0.000 0.819 114 A HN 0.268 nan 8.150 nan 0.000 0.442 115 R N 0.040 120.646 120.500 0.177 0.000 2.092 115 R HA -0.016 4.322 4.340 -0.002 0.000 0.231 115 R C 2.147 178.540 176.300 0.155 0.000 1.119 115 R CA 1.726 57.931 56.100 0.175 0.000 0.970 115 R CB -1.307 29.173 30.300 0.299 0.000 0.864 115 R HN 0.398 nan 8.270 nan 0.000 0.440 116 G N 0.227 109.162 108.800 0.224 0.000 2.433 116 G HA2 -0.241 3.718 3.960 -0.002 0.000 0.216 116 G HA3 -0.241 3.718 3.960 -0.002 0.000 0.216 116 G C 0.992 175.886 174.900 -0.011 0.000 1.186 116 G CA 0.933 46.070 45.100 0.061 0.000 0.779 116 G HN 0.319 nan 8.290 nan 0.000 0.543 117 D N 1.162 121.590 120.400 0.048 0.000 2.133 117 D HA -0.093 4.545 4.640 -0.002 0.000 0.195 117 D C 2.774 179.059 176.300 -0.025 0.000 0.997 117 D CA 1.335 55.338 54.000 0.006 0.000 0.840 117 D CB -0.482 40.338 40.800 0.033 0.000 0.947 117 D HN 0.322 nan 8.370 nan 0.000 0.452 118 A N 0.286 123.098 122.820 -0.013 0.000 1.969 118 A HA -0.064 4.255 4.320 -0.002 0.000 0.218 118 A C 2.236 179.772 177.584 -0.080 0.000 1.169 118 A CA 0.773 52.783 52.037 -0.046 0.000 0.635 118 A CB -0.510 18.474 19.000 -0.027 0.000 0.810 118 A HN 0.235 nan 8.150 nan 0.000 0.445 119 L N -1.354 119.836 121.223 -0.056 0.000 2.567 119 L HA 0.225 4.564 4.340 -0.002 0.000 0.225 119 L C 1.468 178.285 176.870 -0.088 0.000 1.119 119 L CA 0.467 55.267 54.840 -0.067 0.000 0.871 119 L CB -0.100 41.942 42.059 -0.028 0.000 1.036 119 L HN 0.552 nan 8.230 nan 0.000 0.459 120 G N 1.093 109.834 108.800 -0.098 0.000 2.182 120 G HA2 -0.250 3.708 3.960 -0.002 0.000 0.248 120 G HA3 -0.250 3.708 3.960 -0.002 0.000 0.248 120 G C -0.222 174.591 174.900 -0.145 0.000 1.042 120 G CA -0.127 44.910 45.100 -0.105 0.000 0.775 120 G HN 0.223 nan 8.290 nan 0.000 0.501 121 L N -0.345 120.765 121.223 -0.188 0.000 2.362 121 L HA 0.813 5.151 4.340 -0.002 0.000 0.271 121 L C 0.960 177.573 176.870 -0.428 0.000 1.002 121 L CA -0.578 54.088 54.840 -0.290 0.000 0.818 121 L CB 2.051 43.929 42.059 -0.302 0.000 1.298 121 L HN 0.238 nan 8.230 nan 0.000 0.420 122 G N 0.707 109.244 108.800 -0.438 0.000 2.705 122 G HA2 0.718 4.676 3.960 -0.002 0.000 0.299 122 G HA3 0.718 4.676 3.960 -0.002 0.000 0.299 122 G C -1.436 173.065 174.900 -0.664 0.000 1.315 122 G CA -0.413 44.428 45.100 -0.432 0.000 1.045 122 G HN 0.295 nan 8.290 nan 0.000 0.517 123 F N -0.559 119.374 119.950 -0.029 0.000 2.493 123 F HA 0.371 4.897 4.527 -0.002 0.000 0.329 123 F C 0.293 176.070 175.800 -0.039 0.000 1.126 123 F CA -0.588 57.402 58.000 -0.016 0.000 0.937 123 F CB 2.353 41.357 39.000 0.007 0.000 1.146 123 F HN 0.506 nan 8.300 nan 0.000 0.442 124 D N 1.245 121.719 120.400 0.123 0.000 2.399 124 D HA 0.615 5.254 4.640 -0.002 0.000 0.288 124 D C -0.187 176.146 176.300 0.055 0.000 1.197 124 D CA -0.213 53.821 54.000 0.057 0.000 1.081 124 D CB 0.649 41.481 40.800 0.053 0.000 1.139 124 D HN 0.615 nan 8.370 nan 0.000 0.554 125 A N 0.394 123.253 122.820 0.065 0.000 2.531 125 A HA 0.227 4.545 4.320 -0.002 0.000 0.236 125 A C -0.030 177.616 177.584 0.103 0.000 1.062 125 A CA 0.069 52.137 52.037 0.052 0.000 0.760 125 A CB -0.028 19.095 19.000 0.206 0.000 0.995 125 A HN 0.427 nan 8.150 nan 0.000 0.501 126 M N 2.184 121.819 119.600 0.060 0.000 2.255 126 M HA 0.211 4.690 4.480 -0.002 0.000 0.336 126 M C -0.005 176.325 176.300 0.051 0.000 1.135 126 M CA 0.133 55.481 55.300 0.081 0.000 1.145 126 M CB 0.262 32.921 32.600 0.099 0.000 1.473 126 M HN 0.654 nan 8.290 nan 0.000 0.462 127 N N 1.075 119.736 118.700 -0.065 0.000 2.399 127 N HA 0.304 5.043 4.740 -0.002 0.000 0.280 127 N C -0.833 174.415 175.510 -0.436 0.000 1.008 127 N CA -0.192 52.689 53.050 -0.281 0.000 0.894 127 N CB 1.813 39.950 38.487 -0.584 0.000 1.273 127 N HN 0.635 nan 8.380 nan 0.000 0.486 128 S N 1.615 117.188 115.700 -0.211 0.000 2.632 128 S HA 0.333 4.802 4.470 -0.002 0.000 0.271 128 S C 0.010 174.616 174.600 0.009 0.000 1.260 128 S CA -0.703 57.456 58.200 -0.067 0.000 1.010 128 S CB 1.548 64.737 63.200 -0.019 0.000 0.965 128 S HN 0.538 nan 8.310 nan 0.000 0.534 129 N N 0.784 119.557 118.700 0.121 0.000 2.617 129 N HA 0.255 4.994 4.740 -0.002 0.000 0.263 129 N C -0.577 174.557 175.510 -0.626 0.000 1.074 129 N CA -0.381 52.413 53.050 -0.427 0.000 0.841 129 N CB 1.246 39.321 38.487 -0.687 0.000 1.221 129 N HN 0.854 nan 8.380 nan 0.000 0.529 130 T N -0.052 114.163 114.554 -0.566 0.000 3.380 130 T HA 0.215 4.564 4.350 -0.002 0.000 0.289 130 T C 0.440 174.803 174.700 -0.561 0.000 1.012 130 T CA -0.484 61.133 62.100 -0.803 0.000 0.944 130 T CB -1.180 67.085 68.868 -1.005 0.000 1.172 130 T HN 0.257 nan 8.240 nan 0.000 0.502 131 F N 0.467 120.290 119.950 -0.211 0.000 2.661 131 F HA 0.661 5.186 4.527 -0.003 0.000 0.306 131 F C 0.160 175.972 175.800 0.020 0.000 1.094 131 F CA -1.063 56.854 58.000 -0.138 0.000 1.254 131 F CB -0.200 38.693 39.000 -0.178 0.000 1.040 131 F HN 0.308 nan 8.300 nan 0.000 0.562 132 S N -1.210 114.433 115.700 -0.095 0.000 2.570 132 S HA 0.504 4.973 4.470 -0.002 0.000 0.270 132 S C -1.730 172.888 174.600 0.030 0.000 1.149 132 S CA -0.917 57.301 58.200 0.029 0.000 0.837 132 S CB 2.101 65.318 63.200 0.027 0.000 1.124 132 S HN 0.006 nan 8.310 nan 0.000 0.465 133 D N 1.287 121.697 120.400 0.015 0.000 2.198 133 D HA 0.695 5.334 4.640 -0.002 0.000 0.245 133 D C 0.065 176.333 176.300 -0.054 0.000 1.079 133 D CA 0.020 53.983 54.000 -0.061 0.000 0.854 133 D CB 1.703 42.448 40.800 -0.092 0.000 1.148 133 D HN 0.858 nan 8.370 nan 0.000 0.456 134 A N 2.984 125.752 122.820 -0.087 0.000 2.282 134 A HA 0.650 4.969 4.320 -0.002 0.000 0.319 134 A C -2.334 175.217 177.584 -0.055 0.000 1.121 134 A CA -1.348 50.659 52.037 -0.050 0.000 0.836 134 A CB 0.265 19.230 19.000 -0.058 0.000 1.146 134 A HN 0.330 nan 8.150 nan 0.000 0.494 135 P HA 0.310 nan 4.420 nan 0.000 0.268 135 P C 0.910 178.183 177.300 -0.044 0.000 1.204 135 P CA 1.771 64.852 63.100 -0.031 0.000 0.768 135 P CB 0.660 32.354 31.700 -0.011 0.000 0.842 136 G N 1.323 110.090 108.800 -0.055 0.000 2.168 136 G HA2 -0.314 3.645 3.960 -0.002 0.000 0.263 136 G HA3 -0.314 3.645 3.960 -0.002 0.000 0.263 136 G C 0.276 175.123 174.900 -0.087 0.000 0.977 136 G CA -0.064 44.999 45.100 -0.062 0.000 0.659 136 G HN 0.657 nan 8.290 nan 0.000 0.533 137 Q N -0.069 119.664 119.800 -0.113 0.000 2.311 137 Q HA 0.577 4.916 4.340 -0.002 0.000 0.272 137 Q C 1.746 177.631 176.000 -0.191 0.000 1.012 137 Q CA 0.566 56.274 55.803 -0.157 0.000 0.891 137 Q CB 0.732 29.339 28.738 -0.219 0.000 1.201 137 Q HN 0.663 nan 8.270 nan 0.000 0.391 138 A N 4.351 127.051 122.820 -0.200 0.000 1.898 138 A HA -0.089 4.230 4.320 -0.002 0.000 0.216 138 A C -0.137 177.093 177.584 -0.590 0.000 1.181 138 A CA 1.196 53.027 52.037 -0.344 0.000 0.620 138 A CB -0.182 18.650 19.000 -0.280 0.000 0.819 138 A HN 0.849 nan 8.150 nan 0.000 0.442 139 H N -1.520 117.412 119.070 -0.229 0.000 2.600 139 H HA 0.534 5.089 4.556 -0.002 0.000 0.357 139 H C -0.292 174.785 175.328 -0.419 0.000 1.106 139 H CA -0.170 55.719 56.048 -0.265 0.000 1.193 139 H CB 1.573 31.184 29.762 -0.252 0.000 1.594 139 H HN 0.181 nan 8.280 nan 0.000 0.526 140 S N 1.485 117.064 115.700 -0.201 0.000 2.580 140 S HA 0.073 4.542 4.470 -0.002 0.000 0.274 140 S C -0.093 174.402 174.600 -0.174 0.000 1.329 140 S CA -0.416 57.640 58.200 -0.240 0.000 1.036 140 S CB 0.348 63.485 63.200 -0.105 0.000 0.919 140 S HN 0.589 nan 8.310 nan 0.000 0.515 141 Y N 2.698 122.987 120.300 -0.018 0.000 2.532 141 Y HA 0.304 4.852 4.550 -0.003 0.000 0.283 141 Y C 1.793 177.705 175.900 0.020 0.000 1.181 141 Y CA -0.507 57.606 58.100 0.022 0.000 1.256 141 Y CB -0.502 37.939 38.460 -0.032 0.000 1.112 141 Y HN 0.735 nan 8.280 nan 0.000 0.521 142 K N 0.028 120.456 120.400 0.046 0.000 2.044 142 K HA -0.222 4.097 4.320 -0.002 0.000 0.210 142 K C 0.247 176.705 176.600 -0.237 0.000 1.049 142 K CA 1.916 58.088 56.287 -0.192 0.000 0.927 142 K CB -0.173 32.043 32.500 -0.473 0.000 0.713 142 K HN 0.306 nan 8.250 nan 0.000 0.443 143 Y N -0.166 120.256 120.300 0.204 0.000 2.625 143 Y HA 0.346 4.896 4.550 -0.000 0.000 0.285 143 Y C 0.599 176.528 175.900 0.049 0.000 1.168 143 Y CA 0.133 58.278 58.100 0.074 0.000 1.250 143 Y CB 0.969 39.395 38.460 -0.056 0.000 1.130 143 Y HN 0.311 nan 8.280 nan 0.000 0.526 144 G N -0.625 108.357 108.800 0.302 0.000 2.354 144 G HA2 0.205 4.164 3.960 -0.002 0.000 0.582 144 G HA3 0.205 4.164 3.960 -0.002 0.000 0.582 144 G C -0.002 175.108 174.900 0.349 0.000 1.316 144 G CA -0.235 45.010 45.100 0.243 0.000 0.995 144 G HN 0.319 nan 8.290 nan 0.000 0.573 145 S N -1.328 114.461 115.700 0.148 0.000 4.163 145 S HA 0.346 4.815 4.470 -0.002 0.000 0.164 145 S C 1.999 176.626 174.600 0.045 0.000 0.896 145 S CA 0.597 58.793 58.200 -0.006 0.000 1.125 145 S CB -0.222 62.636 63.200 -0.571 0.000 1.698 145 S HN 0.933 nan 8.310 nan 0.000 0.817 146 L N 2.826 124.033 121.223 -0.025 0.000 2.265 146 L HA 0.067 4.405 4.340 -0.002 0.000 0.215 146 L C 2.099 179.018 176.870 0.081 0.000 1.117 146 L CA 1.463 56.301 54.840 -0.004 0.000 0.782 146 L CB -0.474 41.542 42.059 -0.072 0.000 0.914 146 L HN 0.716 nan 8.230 nan 0.000 0.441 147 S N -3.299 112.494 115.700 0.155 0.000 2.593 147 S HA 0.056 4.525 4.470 -0.002 0.000 0.236 147 S C 0.666 175.362 174.600 0.159 0.000 0.991 147 S CA -0.612 57.694 58.200 0.176 0.000 0.963 147 S CB -0.294 63.036 63.200 0.217 0.000 0.865 147 S HN 0.295 nan 8.310 nan 0.000 0.488 148 H N 2.812 121.934 119.070 0.087 0.000 2.948 148 H HA 0.059 4.614 4.556 -0.001 0.000 0.351 148 H C 1.618 176.987 175.328 0.068 0.000 1.079 148 H CA 1.692 57.800 56.048 0.100 0.000 1.407 148 H CB 1.466 31.303 29.762 0.124 0.000 1.373 148 H HN 0.451 nan 8.280 nan 0.000 0.605 149 T N 0.627 115.210 114.554 0.048 0.000 2.915 149 T HA -0.128 4.221 4.350 -0.002 0.000 0.269 149 T C 0.981 175.799 174.700 0.197 0.000 1.071 149 T CA 0.434 62.589 62.100 0.091 0.000 1.132 149 T CB 0.009 68.865 68.868 -0.020 0.000 0.878 149 T HN 0.562 nan 8.240 nan 0.000 0.479 150 N N 0.811 119.781 118.700 0.450 0.000 2.430 150 N HA 0.348 5.087 4.740 -0.002 0.000 0.265 150 N C 1.394 176.926 175.510 0.036 0.000 1.100 150 N CA 0.189 53.347 53.050 0.181 0.000 0.961 150 N CB 1.142 39.682 38.487 0.088 0.000 1.075 150 N HN 0.290 nan 8.380 nan 0.000 0.478 151 A N 4.292 127.109 122.820 -0.006 0.000 1.908 151 A HA -0.185 4.134 4.320 -0.002 0.000 0.218 151 A C 2.124 179.641 177.584 -0.112 0.000 1.181 151 A CA 2.002 54.015 52.037 -0.040 0.000 0.627 151 A CB -0.772 18.209 19.000 -0.032 0.000 0.818 151 A HN 0.811 nan 8.150 nan 0.000 0.445 152 A N -1.220 121.481 122.820 -0.198 0.000 1.933 152 A HA -0.066 4.252 4.320 -0.002 0.000 0.218 152 A C 2.280 179.566 177.584 -0.498 0.000 1.175 152 A CA 2.242 54.065 52.037 -0.356 0.000 0.628 152 A CB -1.137 17.569 19.000 -0.490 0.000 0.814 152 A HN 0.449 nan 8.150 nan 0.000 0.444 153 T N -0.352 113.908 114.554 -0.490 0.000 2.777 153 T HA -0.103 4.245 4.350 -0.002 0.000 0.266 153 T C 2.049 176.699 174.700 -0.083 0.000 1.040 153 T CA 1.374 63.259 62.100 -0.358 0.000 1.141 153 T CB -0.210 68.332 68.868 -0.544 0.000 0.868 153 T HN 0.515 nan 8.240 nan 0.000 0.444 154 R N 1.083 121.552 120.500 -0.052 0.000 2.081 154 R HA 0.054 4.393 4.340 -0.002 0.000 0.235 154 R C 2.832 179.120 176.300 -0.019 0.000 1.131 154 R CA 1.246 57.348 56.100 0.002 0.000 0.960 154 R CB -0.490 29.814 30.300 0.008 0.000 0.856 154 R HN 0.355 nan 8.270 nan 0.000 0.436 155 A N 1.180 123.969 122.820 -0.052 0.000 1.902 155 A HA -0.244 4.075 4.320 -0.002 0.000 0.217 155 A C 2.128 179.705 177.584 -0.013 0.000 1.181 155 A CA 1.394 53.405 52.037 -0.043 0.000 0.623 155 A CB -0.507 18.456 19.000 -0.061 0.000 0.818 155 A HN 0.386 nan 8.150 nan 0.000 0.443 156 Q N -0.541 119.255 119.800 -0.006 0.000 2.124 156 Q HA -0.118 4.221 4.340 -0.002 0.000 0.202 156 Q C 2.148 178.230 176.000 0.136 0.000 0.977 156 Q CA 1.523 57.362 55.803 0.060 0.000 0.850 156 Q CB -0.321 28.455 28.738 0.063 0.000 0.901 156 Q HN 0.597 nan 8.270 nan 0.000 0.429 157 A N -0.049 122.860 122.820 0.149 0.000 1.898 157 A HA -0.100 4.218 4.320 -0.002 0.000 0.216 157 A C 2.192 179.806 177.584 0.051 0.000 1.181 157 A CA 1.341 53.437 52.037 0.098 0.000 0.620 157 A CB -0.621 18.356 19.000 -0.038 0.000 0.819 157 A HN 0.296 nan 8.150 nan 0.000 0.442 158 V N 0.149 120.068 119.914 0.009 0.000 2.295 158 V HA -0.235 3.884 4.120 -0.002 0.000 0.246 158 V C 2.643 178.726 176.094 -0.017 0.000 1.049 158 V CA 2.423 64.707 62.300 -0.026 0.000 1.024 158 V CB -0.669 31.128 31.823 -0.044 0.000 0.648 158 V HN 0.714 nan 8.190 nan 0.000 0.447 159 E N -0.022 120.182 120.200 0.007 0.000 2.118 159 E HA -0.270 4.078 4.350 -0.002 0.000 0.195 159 E C 2.206 178.814 176.600 0.012 0.000 0.992 159 E CA 1.810 58.210 56.400 0.000 0.000 0.804 159 E CB -0.541 29.168 29.700 0.015 0.000 0.741 159 E HN 0.753 nan 8.360 nan 0.000 0.458 160 H N 0.014 119.069 119.070 -0.025 0.000 2.353 160 H HA -0.077 4.477 4.556 -0.002 0.000 0.300 160 H C 1.685 176.979 175.328 -0.055 0.000 1.090 160 H CA 1.639 57.669 56.048 -0.030 0.000 1.327 160 H CB 0.047 29.805 29.762 -0.007 0.000 1.383 160 H HN 0.201 nan 8.280 nan 0.000 0.508 161 N N 0.726 119.326 118.700 -0.167 0.000 2.120 161 N HA -0.121 4.618 4.740 -0.002 0.000 0.188 161 N C 2.364 177.751 175.510 -0.204 0.000 1.024 161 N CA 0.958 53.880 53.050 -0.214 0.000 0.852 161 N CB -0.084 38.344 38.487 -0.098 0.000 1.003 161 N HN 0.380 nan 8.380 nan 0.000 0.424 162 L N 1.542 122.670 121.223 -0.158 0.000 2.083 162 L HA -0.155 4.184 4.340 -0.002 0.000 0.209 162 L C 2.101 178.861 176.870 -0.184 0.000 1.083 162 L CA 1.220 55.960 54.840 -0.166 0.000 0.752 162 L CB -0.410 41.572 42.059 -0.128 0.000 0.899 162 L HN 0.177 nan 8.230 nan 0.000 0.433 163 E N -0.710 119.384 120.200 -0.176 0.000 2.153 163 E HA -0.206 4.143 4.350 -0.002 0.000 0.194 163 E C 2.307 178.795 176.600 -0.186 0.000 0.988 163 E CA 1.386 57.689 56.400 -0.161 0.000 0.811 163 E CB -0.191 29.434 29.700 -0.125 0.000 0.746 163 E HN 0.540 nan 8.360 nan 0.000 0.466 164 C N 0.580 119.727 119.300 -0.255 0.000 2.440 164 C HA -0.066 4.393 4.460 -0.002 0.000 0.278 164 C C 2.547 177.487 174.990 -0.083 0.000 1.295 164 C CA 0.248 59.152 59.018 -0.189 0.000 1.738 164 C CB -0.682 26.917 27.740 -0.236 0.000 1.987 164 C HN 0.399 nan 8.230 nan 0.000 0.492 165 I N 0.704 121.181 120.570 -0.155 0.000 2.252 165 I HA -0.149 4.019 4.170 -0.002 0.000 0.245 165 I C 2.550 178.487 176.117 -0.300 0.000 1.102 165 I CA 1.257 62.370 61.300 -0.311 0.000 1.385 165 I CB -0.535 37.139 38.000 -0.544 0.000 1.064 165 I HN 0.311 nan 8.210 nan 0.000 0.414 166 E N 0.732 120.798 120.200 -0.223 0.000 2.110 166 E HA -0.170 4.179 4.350 -0.002 0.000 0.193 166 E C 2.271 178.817 176.600 -0.090 0.000 0.988 166 E CA 1.157 57.458 56.400 -0.165 0.000 0.804 166 E CB -0.102 29.516 29.700 -0.135 0.000 0.745 166 E HN 0.408 nan 8.360 nan 0.000 0.458 167 I N 0.427 120.957 120.570 -0.068 0.000 2.286 167 I HA -0.110 4.059 4.170 -0.002 0.000 0.245 167 I C 2.412 178.526 176.117 -0.004 0.000 1.104 167 I CA 1.243 62.515 61.300 -0.046 0.000 1.397 167 I CB -1.611 36.356 38.000 -0.055 0.000 1.072 167 I HN 0.064 nan 8.210 nan 0.000 0.417 168 G N 1.059 109.917 108.800 0.096 0.000 2.418 168 G HA2 -0.253 3.706 3.960 -0.002 0.000 0.217 168 G HA3 -0.253 3.706 3.960 -0.002 0.000 0.217 168 G C 1.792 176.879 174.900 0.310 0.000 1.158 168 G CA 0.519 45.769 45.100 0.251 0.000 0.771 168 G HN 0.341 nan 8.290 nan 0.000 0.545 169 K N 0.576 121.133 120.400 0.261 0.000 2.152 169 K HA 0.041 4.360 4.320 -0.002 0.000 0.206 169 K C 2.756 179.414 176.600 0.096 0.000 1.048 169 K CA 1.031 57.432 56.287 0.190 0.000 0.933 169 K CB -0.162 32.314 32.500 -0.041 0.000 0.721 169 K HN 0.287 nan 8.250 nan 0.000 0.447 170 A N 1.263 124.103 122.820 0.034 0.000 2.119 170 A HA -0.013 4.306 4.320 -0.002 0.000 0.216 170 A C 1.892 179.471 177.584 -0.008 0.000 1.152 170 A CA 0.785 52.824 52.037 0.003 0.000 0.708 170 A CB -0.492 18.494 19.000 -0.024 0.000 0.805 170 A HN 0.468 nan 8.150 nan 0.000 0.460 171 I N -6.348 114.204 120.570 -0.030 0.000 4.082 171 I HA 0.533 4.701 4.170 -0.002 0.000 0.337 171 I C 1.043 177.203 176.117 0.072 0.000 1.352 171 I CA 0.571 61.819 61.300 -0.087 0.000 1.097 171 I CB 0.500 38.219 38.000 -0.467 0.000 1.048 171 I HN 0.269 nan 8.210 nan 0.000 0.393 172 G N 1.522 110.383 108.800 0.102 0.000 2.179 172 G HA2 -0.256 3.703 3.960 -0.002 0.000 0.220 172 G HA3 -0.256 3.703 3.960 -0.002 0.000 0.220 172 G C 0.293 175.242 174.900 0.081 0.000 0.990 172 G CA 0.196 45.369 45.100 0.123 0.000 0.646 172 G HN 0.530 nan 8.290 nan 0.000 0.517 173 S N -0.203 115.537 115.700 0.066 0.000 2.585 173 S HA 0.605 5.074 4.470 -0.002 0.000 0.273 173 S C 0.966 175.272 174.600 -0.489 0.000 1.339 173 S CA 0.262 58.392 58.200 -0.117 0.000 1.028 173 S CB 0.789 63.945 63.200 -0.074 0.000 0.906 173 S HN 0.183 nan 8.310 nan 0.000 0.528 174 K N 1.443 121.316 120.400 -0.878 0.000 2.536 174 K HA 0.470 4.789 4.320 -0.002 0.000 0.203 174 K C -0.494 175.084 176.600 -1.702 0.000 1.063 174 K CA -0.003 55.412 56.287 -1.455 0.000 1.063 174 K CB 0.735 32.858 32.500 -0.628 0.000 0.843 174 K HN 0.604 nan 8.250 nan 0.000 0.521 175 A N 0.697 122.553 122.820 -1.606 0.000 2.608 175 A HA 0.651 4.970 4.320 -0.002 0.000 0.292 175 A C -2.103 175.252 177.584 -0.382 0.000 1.066 175 A CA -0.735 50.789 52.037 -0.855 0.000 0.676 175 A CB 1.272 19.920 19.000 -0.586 0.000 1.277 175 A HN 0.088 nan 8.150 nan 0.000 0.413 176 L N 0.769 121.945 121.223 -0.080 0.000 2.349 176 L HA 0.769 5.108 4.340 -0.002 0.000 0.278 176 L C -0.473 176.443 176.870 0.076 0.000 0.996 176 L CA 0.272 55.169 54.840 0.094 0.000 0.825 176 L CB 2.005 44.169 42.059 0.177 0.000 1.243 176 L HN 0.643 nan 8.230 nan 0.000 0.412 177 T N 4.638 119.291 114.554 0.166 0.000 2.767 177 T HA 0.566 4.914 4.350 -0.002 0.000 0.284 177 T C -0.640 174.177 174.700 0.195 0.000 0.973 177 T CA -0.273 61.986 62.100 0.265 0.000 0.996 177 T CB 1.109 70.178 68.868 0.334 0.000 0.927 177 T HN 0.364 nan 8.240 nan 0.000 0.456 178 V N 4.727 124.771 119.914 0.218 0.000 2.326 178 V HA 0.437 4.556 4.120 -0.002 0.000 0.281 178 V C -0.886 175.368 176.094 0.267 0.000 1.015 178 V CA -0.989 61.426 62.300 0.192 0.000 0.823 178 V CB 0.794 32.699 31.823 0.136 0.000 1.009 178 V HN 0.907 nan 8.190 nan 0.000 0.436 179 W N 8.418 129.794 121.300 0.126 0.000 2.538 179 W HA 0.807 5.467 4.660 -0.001 0.000 0.322 179 W C -0.758 175.841 176.519 0.134 0.000 1.028 179 W CA -0.886 56.523 57.345 0.105 0.000 1.228 179 W CB 1.289 30.791 29.460 0.071 0.000 1.356 179 W HN 0.596 nan 8.180 nan 0.000 0.452 180 I N 2.792 122.801 120.570 -0.936 0.000 3.002 180 I HA 0.815 4.984 4.170 -0.002 0.000 0.310 180 I C 0.806 176.155 176.117 -1.280 0.000 1.087 180 I CA -1.170 59.612 61.300 -0.865 0.000 1.017 180 I CB 2.125 39.930 38.000 -0.325 0.000 1.226 180 I HN 0.636 nan 8.210 nan 0.000 0.443 181 G N 1.133 109.436 108.800 -0.828 0.000 2.939 181 G HA2 0.046 4.004 3.960 -0.002 0.000 0.210 181 G HA3 0.046 4.004 3.960 -0.002 0.000 0.210 181 G C 0.012 174.739 174.900 -0.289 0.000 1.160 181 G CA -0.124 44.639 45.100 -0.563 0.000 0.770 181 G HN 0.734 nan 8.290 nan 0.000 0.543 182 D N 0.905 121.167 120.400 -0.230 0.000 2.752 182 D HA 0.388 5.027 4.640 -0.002 0.000 0.225 182 D C 0.943 177.192 176.300 -0.085 0.000 1.104 182 D CA 1.870 55.811 54.000 -0.098 0.000 0.832 182 D CB 0.694 41.467 40.800 -0.045 0.000 1.161 182 D HN 0.398 nan 8.370 nan 0.000 0.505 183 G N 0.094 108.884 108.800 -0.017 0.000 2.360 183 G HA2 0.507 4.466 3.960 -0.002 0.000 0.276 183 G HA3 0.507 4.466 3.960 -0.002 0.000 0.276 183 G C -1.374 173.579 174.900 0.090 0.000 1.256 183 G CA -0.152 44.954 45.100 0.011 0.000 0.890 183 G HN 0.817 nan 8.290 nan 0.000 0.486 184 S N -1.239 114.544 115.700 0.138 0.000 2.588 184 S HA 0.651 5.120 4.470 -0.002 0.000 0.275 184 S C -0.367 174.380 174.600 0.245 0.000 1.130 184 S CA -0.710 57.631 58.200 0.235 0.000 0.855 184 S CB 2.203 65.601 63.200 0.331 0.000 1.116 184 S HN 0.430 nan 8.310 nan 0.000 0.472 185 N N -0.413 118.427 118.700 0.232 0.000 2.220 185 N HA 0.412 5.150 4.740 -0.002 0.000 0.195 185 N C -1.400 173.906 175.510 -0.340 0.000 1.123 185 N CA 0.215 53.269 53.050 0.006 0.000 0.874 185 N CB 0.025 38.456 38.487 -0.093 0.000 0.995 185 N HN 0.589 nan 8.380 nan 0.000 0.498 186 F N -0.041 119.996 119.950 0.144 0.000 2.578 186 F HA 0.456 4.981 4.527 -0.004 0.000 0.311 186 F C -2.285 173.335 175.800 -0.300 0.000 1.094 186 F CA -2.527 55.418 58.000 -0.092 0.000 0.923 186 F CB 1.862 40.833 39.000 -0.049 0.000 1.230 186 F HN -0.304 nan 8.300 nan 0.000 0.450 187 P HA 0.218 nan 4.420 nan 0.000 0.268 187 P C 0.699 177.907 177.300 -0.154 0.000 1.204 187 P CA 1.201 63.962 63.100 -0.565 0.000 0.768 187 P CB 0.740 32.133 31.700 -0.512 0.000 0.842 188 G N 2.345 111.074 108.800 -0.118 0.000 2.284 188 G HA2 -0.366 3.593 3.960 -0.002 0.000 0.247 188 G HA3 -0.366 3.593 3.960 -0.002 0.000 0.247 188 G C 1.276 176.135 174.900 -0.068 0.000 1.012 188 G CA 0.510 45.544 45.100 -0.110 0.000 0.618 188 G HN 0.565 nan 8.290 nan 0.000 0.521 189 Q N 0.585 120.392 119.800 0.010 0.000 2.096 189 Q HA 0.063 4.402 4.340 -0.002 0.000 0.204 189 Q C 0.927 176.931 176.000 0.006 0.000 0.982 189 Q CA 1.803 57.628 55.803 0.037 0.000 0.850 189 Q CB -0.088 28.754 28.738 0.173 0.000 0.901 189 Q HN 0.573 nan 8.270 nan 0.000 0.422 190 S N 0.546 116.257 115.700 0.018 0.000 2.566 190 S HA 0.300 4.769 4.470 -0.002 0.000 0.298 190 S C -0.878 173.646 174.600 -0.127 0.000 1.083 190 S CA -0.923 57.277 58.200 0.000 0.000 0.978 190 S CB 1.564 64.833 63.200 0.115 0.000 1.073 190 S HN 0.312 nan 8.310 nan 0.000 0.491 191 N N 1.689 120.342 118.700 -0.080 0.000 2.462 191 N HA 0.164 4.902 4.740 -0.002 0.000 0.242 191 N C 0.320 175.840 175.510 0.016 0.000 1.010 191 N CA -0.353 52.625 53.050 -0.120 0.000 0.939 191 N CB 0.074 38.532 38.487 -0.048 0.000 1.127 191 N HN 0.380 nan 8.380 nan 0.000 0.509 192 F N 2.133 122.109 119.950 0.044 0.000 2.063 192 F HA -0.224 4.303 4.527 0.000 0.000 0.298 192 F C 2.452 178.287 175.800 0.058 0.000 1.105 192 F CA 1.352 59.367 58.000 0.025 0.000 1.215 192 F CB -1.293 37.702 39.000 -0.008 0.000 0.972 192 F HN 0.418 nan 8.300 nan 0.000 0.483 193 T N -0.174 114.538 114.554 0.263 0.000 2.737 193 T HA -0.154 4.194 4.350 -0.002 0.000 0.265 193 T C 2.106 176.917 174.700 0.186 0.000 1.038 193 T CA 1.454 63.684 62.100 0.217 0.000 1.144 193 T CB -0.247 68.710 68.868 0.149 0.000 0.866 193 T HN 0.172 nan 8.240 nan 0.000 0.434 194 R N 0.905 121.480 120.500 0.124 0.000 2.096 194 R HA 0.061 4.400 4.340 -0.002 0.000 0.235 194 R C 2.789 179.158 176.300 0.115 0.000 1.127 194 R CA 1.191 57.345 56.100 0.089 0.000 0.968 194 R CB -0.421 29.908 30.300 0.048 0.000 0.861 194 R HN 0.352 nan 8.270 nan 0.000 0.440 195 A N 0.639 123.547 122.820 0.148 0.000 1.933 195 A HA -0.182 4.137 4.320 -0.002 0.000 0.218 195 A C 1.897 179.627 177.584 0.242 0.000 1.175 195 A CA 1.026 53.161 52.037 0.164 0.000 0.628 195 A CB -0.538 18.558 19.000 0.160 0.000 0.814 195 A HN 0.331 nan 8.150 nan 0.000 0.444 196 F N 1.122 121.113 119.950 0.069 0.000 2.186 196 F HA -0.058 4.466 4.527 -0.005 0.000 0.299 196 F C 2.090 177.957 175.800 0.111 0.000 1.090 196 F CA 1.625 59.660 58.000 0.059 0.000 1.307 196 F CB -0.455 38.549 39.000 0.007 0.000 1.019 196 F HN 0.394 nan 8.300 nan 0.000 0.489 197 E N -0.147 120.077 120.200 0.039 0.000 2.077 197 E HA -0.212 4.137 4.350 -0.002 0.000 0.193 197 E C 2.332 178.905 176.600 -0.046 0.000 0.989 197 E CA 1.219 57.571 56.400 -0.080 0.000 0.800 197 E CB -0.203 29.487 29.700 -0.017 0.000 0.746 197 E HN 0.410 nan 8.360 nan 0.000 0.452 198 R N -0.006 120.515 120.500 0.035 0.000 2.081 198 R HA -0.180 4.159 4.340 -0.002 0.000 0.235 198 R C 2.379 178.704 176.300 0.042 0.000 1.131 198 R CA 1.527 57.650 56.100 0.038 0.000 0.960 198 R CB -0.518 29.825 30.300 0.073 0.000 0.856 198 R HN 0.280 nan 8.270 nan 0.000 0.436 199 Y N 1.778 122.062 120.300 -0.028 0.000 2.128 199 Y HA -0.221 4.328 4.550 -0.003 0.000 0.284 199 Y C 2.012 177.852 175.900 -0.100 0.000 1.154 199 Y CA 1.560 59.646 58.100 -0.024 0.000 1.149 199 Y CB -0.345 38.159 38.460 0.073 0.000 0.976 199 Y HN -0.056 nan 8.280 nan 0.000 0.505 200 L N -0.781 120.399 121.223 -0.072 0.000 2.042 200 L HA -0.245 4.093 4.340 -0.002 0.000 0.210 200 L C 2.849 179.592 176.870 -0.213 0.000 1.076 200 L CA 1.685 56.395 54.840 -0.217 0.000 0.749 200 L CB -0.867 40.982 42.059 -0.350 0.000 0.893 200 L HN 0.276 nan 8.230 nan 0.000 0.432 201 S N -0.417 115.186 115.700 -0.161 0.000 2.368 201 S HA -0.161 4.307 4.470 -0.002 0.000 0.225 201 S C 2.106 176.625 174.600 -0.134 0.000 1.030 201 S CA 1.218 59.342 58.200 -0.128 0.000 0.999 201 S CB -0.053 63.094 63.200 -0.087 0.000 0.844 201 S HN 0.435 nan 8.310 nan 0.000 0.459 202 A N 1.795 124.520 122.820 -0.158 0.000 1.898 202 A HA 0.042 4.360 4.320 -0.002 0.000 0.216 202 A C 2.258 179.722 177.584 -0.200 0.000 1.181 202 A CA 1.501 53.441 52.037 -0.161 0.000 0.620 202 A CB -0.582 18.322 19.000 -0.159 0.000 0.819 202 A HN 0.542 nan 8.150 nan 0.000 0.442 203 M N -0.305 119.104 119.600 -0.318 0.000 2.279 203 M HA -0.105 4.374 4.480 -0.002 0.000 0.264 203 M C 2.408 178.638 176.300 -0.116 0.000 1.062 203 M CA 1.385 56.522 55.300 -0.273 0.000 1.099 203 M CB -1.333 31.018 32.600 -0.414 0.000 1.394 203 M HN 0.512 nan 8.290 nan 0.000 0.426 204 A N 0.039 122.781 122.820 -0.129 0.000 1.969 204 A HA -0.153 4.166 4.320 -0.002 0.000 0.218 204 A C 2.063 179.634 177.584 -0.023 0.000 1.169 204 A CA 1.445 53.429 52.037 -0.087 0.000 0.635 204 A CB -0.534 18.391 19.000 -0.125 0.000 0.810 204 A HN 0.553 nan 8.150 nan 0.000 0.445 205 E N -0.346 119.823 120.200 -0.052 0.000 2.107 205 E HA -0.098 4.251 4.350 -0.002 0.000 0.191 205 E C 1.836 178.416 176.600 -0.033 0.000 0.982 205 E CA 1.026 57.401 56.400 -0.041 0.000 0.809 205 E CB -0.235 29.430 29.700 -0.059 0.000 0.756 205 E HN 0.699 nan 8.360 nan 0.000 0.459 206 I N 0.325 120.869 120.570 -0.042 0.000 2.252 206 I HA -0.274 3.895 4.170 -0.002 0.000 0.245 206 I C 2.357 178.458 176.117 -0.027 0.000 1.102 206 I CA 0.972 62.239 61.300 -0.053 0.000 1.385 206 I CB -0.258 37.703 38.000 -0.065 0.000 1.064 206 I HN 0.124 nan 8.210 nan 0.000 0.414 207 Y N 2.200 122.441 120.300 -0.099 0.000 2.207 207 Y HA -0.282 4.267 4.550 -0.001 0.000 0.287 207 Y C 2.394 178.243 175.900 -0.084 0.000 1.156 207 Y CA 1.677 59.729 58.100 -0.081 0.000 1.182 207 Y CB -0.186 38.231 38.460 -0.071 0.000 0.979 207 Y HN 0.025 nan 8.280 nan 0.000 0.521 208 K N -1.046 119.422 120.400 0.113 0.000 2.209 208 K HA -0.084 4.235 4.320 -0.002 0.000 0.204 208 K C 1.857 178.410 176.600 -0.078 0.000 1.048 208 K CA 1.030 57.338 56.287 0.035 0.000 0.940 208 K CB -0.419 32.089 32.500 0.014 0.000 0.729 208 K HN 0.402 nan 8.250 nan 0.000 0.451 209 G N 0.660 109.383 108.800 -0.129 0.000 3.314 209 G HA2 0.069 4.028 3.960 -0.002 0.000 0.238 209 G HA3 0.069 4.028 3.960 -0.002 0.000 0.238 209 G C -0.191 174.527 174.900 -0.303 0.000 1.184 209 G CA -0.326 44.657 45.100 -0.195 0.000 0.806 209 G HN -0.024 nan 8.290 nan 0.000 0.536 210 L N 1.618 122.655 121.223 -0.310 0.000 2.281 210 L HA 0.432 4.771 4.340 -0.002 0.000 0.285 210 L C -1.949 174.722 176.870 -0.332 0.000 1.074 210 L CA -2.308 52.306 54.840 -0.377 0.000 0.817 210 L CB 1.365 43.173 42.059 -0.418 0.000 1.168 210 L HN -0.104 nan 8.230 nan 0.000 0.434 211 P HA 0.037 nan 4.420 nan 0.000 0.271 211 P C 0.192 177.444 177.300 -0.080 0.000 1.238 211 P CA -0.172 62.774 63.100 -0.256 0.000 0.794 211 P CB 0.580 32.078 31.700 -0.337 0.000 0.959 212 D N 0.494 120.871 120.400 -0.038 0.000 2.218 212 D HA -0.146 4.493 4.640 -0.002 0.000 0.204 212 D C 0.723 177.039 176.300 0.027 0.000 0.976 212 D CA 1.414 55.407 54.000 -0.011 0.000 0.853 212 D CB -0.247 40.548 40.800 -0.007 0.000 0.939 212 D HN 0.546 nan 8.370 nan 0.000 0.481 213 D N -1.400 119.055 120.400 0.092 0.000 2.427 213 D HA -0.024 4.615 4.640 -0.002 0.000 0.224 213 D C -0.009 176.360 176.300 0.116 0.000 1.157 213 D CA -0.459 53.590 54.000 0.083 0.000 0.828 213 D CB -0.600 40.240 40.800 0.067 0.000 0.974 213 D HN 0.048 nan 8.370 nan 0.000 0.498 214 W N 1.121 122.332 121.300 -0.148 0.000 2.497 214 W HA 0.515 5.173 4.660 -0.003 0.000 0.359 214 W C 0.478 176.845 176.519 -0.254 0.000 1.131 214 W CA -0.676 56.555 57.345 -0.191 0.000 1.280 214 W CB 1.333 30.672 29.460 -0.203 0.000 1.319 214 W HN -0.399 nan 8.180 nan 0.000 0.626 215 K N 1.483 121.777 120.400 -0.177 0.000 2.385 215 K HA 0.633 4.952 4.320 -0.002 0.000 0.248 215 K C -1.783 174.530 176.600 -0.478 0.000 0.955 215 K CA -1.318 54.748 56.287 -0.369 0.000 0.816 215 K CB 2.366 34.527 32.500 -0.566 0.000 1.250 215 K HN 0.225 nan 8.250 nan 0.000 0.434 216 L N 2.805 123.797 121.223 -0.386 0.000 2.319 216 L HA 0.493 4.832 4.340 -0.002 0.000 0.281 216 L C -1.732 175.066 176.870 -0.121 0.000 1.005 216 L CA -0.284 54.422 54.840 -0.223 0.000 0.828 216 L CB 0.563 42.599 42.059 -0.038 0.000 1.227 216 L HN 0.370 nan 8.230 nan 0.000 0.415 217 F N 2.760 122.765 119.950 0.092 0.000 2.427 217 F HA 0.626 5.151 4.527 -0.003 0.000 0.346 217 F C 0.546 176.415 175.800 0.115 0.000 1.120 217 F CA -0.842 57.212 58.000 0.090 0.000 1.033 217 F CB 1.770 40.801 39.000 0.051 0.000 1.126 217 F HN 0.530 nan 8.300 nan 0.000 0.462 218 S N 1.471 117.376 115.700 0.342 0.000 2.475 218 S HA 0.573 5.041 4.470 -0.002 0.000 0.298 218 S C -0.749 173.993 174.600 0.237 0.000 1.119 218 S CA -0.890 57.486 58.200 0.294 0.000 1.085 218 S CB 2.016 65.412 63.200 0.326 0.000 1.028 218 S HN 0.689 nan 8.310 nan 0.000 0.489 219 E N 2.650 122.986 120.200 0.227 0.000 2.165 219 E HA 0.219 4.568 4.350 -0.002 0.000 0.266 219 E C -0.318 176.406 176.600 0.208 0.000 0.889 219 E CA -0.761 55.720 56.400 0.135 0.000 0.756 219 E CB 0.640 30.421 29.700 0.135 0.000 1.131 219 E HN 0.916 nan 8.360 nan 0.000 0.411 220 H N 3.188 122.346 119.070 0.146 0.000 2.547 220 H HA 0.513 5.068 4.556 -0.002 0.000 0.362 220 H C -0.844 174.569 175.328 0.142 0.000 1.181 220 H CA -0.687 55.423 56.048 0.104 0.000 1.376 220 H CB 1.404 31.195 29.762 0.049 0.000 1.488 220 H HN 0.376 nan 8.280 nan 0.000 0.583 221 K N 2.859 123.361 120.400 0.170 0.000 2.571 221 K HA 0.096 4.415 4.320 -0.002 0.000 0.252 221 K C 0.649 177.237 176.600 -0.020 0.000 0.956 221 K CA -0.587 55.694 56.287 -0.010 0.000 0.822 221 K CB 2.577 35.026 32.500 -0.085 0.000 1.286 221 K HN 0.719 nan 8.250 nan 0.000 0.439 222 M N 3.394 122.983 119.600 -0.018 0.000 2.080 222 M HA -0.121 4.357 4.480 -0.002 0.000 0.260 222 M C -0.391 175.999 176.300 0.151 0.000 1.068 222 M CA 1.736 57.086 55.300 0.083 0.000 1.109 222 M CB 0.108 32.837 32.600 0.215 0.000 1.342 222 M HN 0.616 nan 8.290 nan 0.000 0.405 223 Y N -2.477 117.781 120.300 -0.069 0.000 2.713 223 Y HA 0.512 5.060 4.550 -0.003 0.000 0.335 223 Y C -1.140 174.700 175.900 -0.100 0.000 1.222 223 Y CA -1.728 56.325 58.100 -0.078 0.000 1.061 223 Y CB 0.291 38.763 38.460 0.020 0.000 1.314 223 Y HN 0.325 nan 8.280 nan 0.000 0.453 224 E N 1.676 121.740 120.200 -0.227 0.000 7.504 224 E HA -0.112 4.237 4.350 -0.002 0.000 0.337 224 E C -2.391 174.095 176.600 -0.190 0.000 0.701 224 E CA 0.467 56.662 56.400 -0.342 0.000 1.302 224 E CB 0.175 29.766 29.700 -0.182 0.000 0.927 224 E HN 0.661 nan 8.360 nan 0.000 0.263 225 P HA -0.013 nan 4.420 nan 0.000 0.233 225 P C 0.228 177.018 177.300 -0.850 0.000 1.167 225 P CA 1.106 63.946 63.100 -0.433 0.000 0.770 225 P CB 0.220 31.838 31.700 -0.138 0.000 0.837 226 A N -0.204 122.278 122.820 -0.564 0.000 2.362 226 A HA 0.404 4.723 4.320 -0.002 0.000 0.276 226 A C -0.040 177.255 177.584 -0.482 0.000 1.153 226 A CA -0.367 51.417 52.037 -0.422 0.000 0.813 226 A CB -0.319 18.582 19.000 -0.166 0.000 1.081 226 A HN -0.035 nan 8.150 nan 0.000 0.507 227 F N 1.135 121.135 119.950 0.083 0.000 2.653 227 F HA 0.194 4.719 4.527 -0.003 0.000 0.304 227 F C 0.952 176.789 175.800 0.062 0.000 1.092 227 F CA 0.117 58.160 58.000 0.071 0.000 1.279 227 F CB -0.087 38.928 39.000 0.025 0.000 1.044 227 F HN 0.807 nan 8.300 nan 0.000 0.564 228 Y N -0.044 120.300 120.300 0.074 0.000 2.817 228 Y HA 0.357 4.904 4.550 -0.004 0.000 0.257 228 Y C 0.602 176.536 175.900 0.057 0.000 1.055 228 Y CA 0.299 58.430 58.100 0.053 0.000 1.319 228 Y CB 0.181 38.669 38.460 0.046 0.000 1.481 228 Y HN -0.145 nan 8.280 nan 0.000 0.471 229 S N -0.155 115.398 115.700 -0.245 0.000 2.569 229 S HA 0.756 5.225 4.470 -0.002 0.000 0.280 229 S C -1.058 173.456 174.600 -0.142 0.000 1.111 229 S CA -0.403 57.600 58.200 -0.328 0.000 0.887 229 S CB 2.177 65.223 63.200 -0.258 0.000 1.095 229 S HN 0.119 nan 8.310 nan 0.000 0.476 230 T N 2.197 116.634 114.554 -0.195 0.000 2.881 230 T HA 0.408 4.757 4.350 -0.002 0.000 0.290 230 T C 1.193 175.766 174.700 -0.211 0.000 1.000 230 T CA -0.621 61.384 62.100 -0.158 0.000 0.978 230 T CB 1.615 70.403 68.868 -0.134 0.000 0.997 230 T HN 0.517 nan 8.240 nan 0.000 0.443 231 V N 2.858 122.660 119.914 -0.187 0.000 2.233 231 V HA -0.083 4.036 4.120 -0.002 0.000 0.247 231 V C 1.302 177.167 176.094 -0.383 0.000 1.050 231 V CA 1.479 63.631 62.300 -0.247 0.000 1.010 231 V CB -0.227 31.487 31.823 -0.182 0.000 0.637 231 V HN 0.722 nan 8.190 nan 0.000 0.444 232 V N 3.141 122.852 119.914 -0.338 0.000 2.174 232 V HA 0.125 4.244 4.120 -0.002 0.000 0.259 232 V C 1.308 177.323 176.094 -0.132 0.000 1.261 232 V CA -0.003 62.134 62.300 -0.273 0.000 1.137 232 V CB 0.510 32.211 31.823 -0.203 0.000 1.290 232 V HN 0.633 nan 8.190 nan 0.000 0.486 233 Q N 2.069 121.755 119.800 -0.191 0.000 2.212 233 Q HA -0.013 4.326 4.340 -0.002 0.000 0.199 233 Q C 0.195 176.168 176.000 -0.045 0.000 0.950 233 Q CA 1.504 57.235 55.803 -0.121 0.000 0.863 233 Q CB 0.450 29.068 28.738 -0.201 0.000 0.944 233 Q HN 0.769 nan 8.270 nan 0.000 0.465 234 D N -1.945 118.381 120.400 -0.124 0.000 2.752 234 D HA 0.040 4.679 4.640 -0.002 0.000 0.313 234 D C 0.848 176.868 176.300 -0.466 0.000 1.225 234 D CA -0.512 53.367 54.000 -0.202 0.000 0.976 234 D CB -0.891 39.832 40.800 -0.127 0.000 1.443 234 D HN 0.144 nan 8.370 nan 0.000 0.515 235 W N 0.551 121.392 121.300 -0.765 0.000 2.465 235 W HA 0.136 4.797 4.660 0.001 0.000 0.268 235 W C 1.009 177.420 176.519 -0.181 0.000 1.242 235 W CA 0.954 57.965 57.345 -0.556 0.000 1.248 235 W CB -1.253 28.008 29.460 -0.331 0.000 1.118 235 W HN 0.442 nan 8.180 nan 0.000 0.587 236 G N 1.672 109.883 108.800 -0.981 0.000 2.414 236 G HA2 -0.257 3.702 3.960 -0.002 0.000 0.215 236 G HA3 -0.257 3.702 3.960 -0.002 0.000 0.215 236 G C 1.501 176.150 174.900 -0.419 0.000 1.188 236 G CA 2.095 46.641 45.100 -0.922 0.000 0.783 236 G HN 0.284 nan 8.290 nan 0.000 0.537 237 T N 0.327 114.663 114.554 -0.363 0.000 2.821 237 T HA -0.116 4.232 4.350 -0.002 0.000 0.267 237 T C 2.151 176.800 174.700 -0.085 0.000 1.046 237 T CA 1.251 63.167 62.100 -0.307 0.000 1.139 237 T CB -0.318 68.256 68.868 -0.490 0.000 0.871 237 T HN 0.435 nan 8.240 nan 0.000 0.454 238 N N -0.433 118.245 118.700 -0.037 0.000 2.104 238 N HA -0.164 4.574 4.740 -0.002 0.000 0.190 238 N C 1.815 177.426 175.510 0.168 0.000 1.024 238 N CA 0.982 54.114 53.050 0.135 0.000 0.853 238 N CB -0.147 38.493 38.487 0.254 0.000 1.008 238 N HN 0.386 nan 8.380 nan 0.000 0.424 239 Y N 1.546 121.866 120.300 0.034 0.000 2.181 239 Y HA -0.110 4.439 4.550 -0.003 0.000 0.288 239 Y C 1.911 177.839 175.900 0.047 0.000 1.146 239 Y CA 1.291 59.423 58.100 0.054 0.000 1.164 239 Y CB -0.353 38.078 38.460 -0.048 0.000 0.982 239 Y HN 0.070 nan 8.280 nan 0.000 0.515 240 L N -0.465 120.736 121.223 -0.037 0.000 2.079 240 L HA -0.259 4.080 4.340 -0.002 0.000 0.210 240 L C 2.389 179.257 176.870 -0.004 0.000 1.081 240 L CA 1.508 56.331 54.840 -0.029 0.000 0.752 240 L CB -0.600 41.551 42.059 0.155 0.000 0.896 240 L HN 0.292 nan 8.230 nan 0.000 0.433 241 I N -0.170 120.476 120.570 0.126 0.000 2.113 241 I HA -0.286 3.882 4.170 -0.002 0.000 0.238 241 I C 2.850 178.988 176.117 0.035 0.000 1.070 241 I CA 1.292 62.686 61.300 0.157 0.000 1.332 241 I CB -0.520 37.668 38.000 0.314 0.000 1.044 241 I HN 0.186 nan 8.210 nan 0.000 0.402 242 A N 0.046 122.878 122.820 0.020 0.000 1.883 242 A HA -0.310 4.008 4.320 -0.002 0.000 0.217 242 A C 2.237 179.763 177.584 -0.097 0.000 1.186 242 A CA 2.115 54.160 52.037 0.013 0.000 0.624 242 A CB -0.716 18.329 19.000 0.076 0.000 0.822 242 A HN 0.428 nan 8.150 nan 0.000 0.444 243 Q N -0.480 119.141 119.800 -0.298 0.000 2.124 243 Q HA -0.099 4.240 4.340 -0.002 0.000 0.202 243 Q C 2.030 177.928 176.000 -0.171 0.000 0.977 243 Q CA 2.428 58.055 55.803 -0.293 0.000 0.850 243 Q CB -0.799 27.601 28.738 -0.563 0.000 0.901 243 Q HN 0.608 nan 8.270 nan 0.000 0.429 244 T N 0.497 114.954 114.554 -0.163 0.000 2.812 244 T HA -0.023 4.325 4.350 -0.002 0.000 0.264 244 T C 1.682 176.265 174.700 -0.194 0.000 1.042 244 T CA 1.095 63.107 62.100 -0.146 0.000 1.140 244 T CB -0.144 68.644 68.868 -0.134 0.000 0.870 244 T HN 0.203 nan 8.240 nan 0.000 0.445 245 L N 0.149 121.249 121.223 -0.205 0.000 2.027 245 L HA 0.222 4.561 4.340 -0.002 0.000 0.206 245 L C 1.506 177.978 176.870 -0.663 0.000 1.074 245 L CA 0.872 55.481 54.840 -0.384 0.000 0.745 245 L CB -0.613 41.330 42.059 -0.193 0.000 0.898 245 L HN 0.515 nan 8.230 nan 0.000 0.433 246 G N -2.502 106.123 108.800 -0.292 0.000 2.369 246 G HA2 -0.009 3.950 3.960 -0.002 0.000 0.307 246 G HA3 -0.009 3.950 3.960 -0.002 0.000 0.307 246 G C -2.623 172.360 174.900 0.138 0.000 1.327 246 G CA -0.583 44.431 45.100 -0.142 0.000 0.963 246 G HN -0.256 nan 8.290 nan 0.000 0.590 247 P HA -0.027 nan 4.420 nan 0.000 0.217 247 P C 1.517 178.931 177.300 0.189 0.000 1.148 247 P CA 1.483 64.684 63.100 0.169 0.000 0.828 247 P CB 0.053 31.834 31.700 0.135 0.000 0.783 248 K N -1.109 119.443 120.400 0.253 0.000 2.432 248 K HA 0.191 4.509 4.320 -0.002 0.000 0.196 248 K C 0.796 177.468 176.600 0.120 0.000 1.038 248 K CA 0.065 56.407 56.287 0.092 0.000 0.986 248 K CB 0.039 32.441 32.500 -0.163 0.000 0.782 248 K HN 0.069 nan 8.250 nan 0.000 0.485 249 A N 1.624 124.623 122.820 0.300 0.000 2.274 249 A HA 0.341 4.660 4.320 -0.002 0.000 0.309 249 A C -0.543 177.187 177.584 0.242 0.000 1.226 249 A CA -0.476 51.715 52.037 0.256 0.000 0.853 249 A CB 0.549 19.731 19.000 0.303 0.000 1.146 249 A HN 0.097 nan 8.150 nan 0.000 0.518 250 Q N 0.354 120.344 119.800 0.317 0.000 2.605 250 Q HA 0.498 4.836 4.340 -0.002 0.000 0.296 250 Q C -1.371 174.856 176.000 0.379 0.000 1.056 250 Q CA -0.831 55.192 55.803 0.367 0.000 0.778 250 Q CB 2.200 31.197 28.738 0.432 0.000 1.497 250 Q HN 0.763 nan 8.270 nan 0.000 0.443 251 C N 1.328 120.802 119.300 0.290 0.000 2.341 251 C HA 0.577 5.036 4.460 -0.002 0.000 0.338 251 C C -0.134 174.902 174.990 0.076 0.000 1.257 251 C CA -0.693 58.470 59.018 0.241 0.000 1.883 251 C CB -0.362 27.567 27.740 0.316 0.000 2.334 251 C HN 0.551 nan 8.230 nan 0.000 0.524 252 L N 3.039 124.249 121.223 -0.023 0.000 2.282 252 L HA 0.528 4.867 4.340 -0.002 0.000 0.288 252 L C -0.499 176.178 176.870 -0.321 0.000 1.033 252 L CA -0.323 54.342 54.840 -0.293 0.000 0.807 252 L CB 1.306 43.081 42.059 -0.473 0.000 1.209 252 L HN 0.446 nan 8.230 nan 0.000 0.423 253 V N 2.454 122.144 119.914 -0.373 0.000 2.333 253 V HA 0.213 4.332 4.120 -0.002 0.000 0.274 253 V C -0.229 175.298 176.094 -0.946 0.000 1.028 253 V CA -0.533 61.507 62.300 -0.434 0.000 0.851 253 V CB 1.416 33.151 31.823 -0.147 0.000 1.000 253 V HN 0.615 nan 8.190 nan 0.000 0.456 254 D N 4.050 123.932 120.400 -0.863 0.000 2.373 254 D HA 0.217 4.856 4.640 -0.002 0.000 0.227 254 D C 1.000 176.913 176.300 -0.645 0.000 1.091 254 D CA -0.391 53.040 54.000 -0.948 0.000 0.840 254 D CB 1.885 41.887 40.800 -1.330 0.000 1.060 254 D HN 0.445 nan 8.370 nan 0.000 0.502 255 L N 3.748 124.623 121.223 -0.582 0.000 2.030 255 L HA -0.198 4.140 4.340 -0.002 0.000 0.222 255 L C 1.880 178.821 176.870 0.118 0.000 1.082 255 L CA 2.269 57.059 54.840 -0.083 0.000 0.785 255 L CB -0.164 41.958 42.059 0.105 0.000 0.895 255 L HN 0.583 nan 8.230 nan 0.000 0.439 256 G N -2.923 105.896 108.800 0.032 0.000 3.124 256 G HA2 -0.081 3.877 3.960 -0.002 0.000 0.212 256 G HA3 -0.081 3.877 3.960 -0.002 0.000 0.212 256 G C 0.688 175.715 174.900 0.213 0.000 1.181 256 G CA -0.046 45.139 45.100 0.142 0.000 0.803 256 G HN 0.656 nan 8.290 nan 0.000 0.529 257 H N -0.570 118.412 119.070 -0.147 0.000 2.507 257 H HA 0.198 4.752 4.556 -0.002 0.000 0.294 257 H C -0.085 175.002 175.328 -0.401 0.000 1.064 257 H CA -0.482 55.371 56.048 -0.325 0.000 1.138 257 H CB 0.469 29.951 29.762 -0.465 0.000 1.515 257 H HN 0.407 nan 8.280 nan 0.000 0.547 258 H N -0.281 118.899 119.070 0.183 0.000 2.710 258 H HA 0.500 5.054 4.556 -0.002 0.000 0.361 258 H C -0.049 175.380 175.328 0.169 0.000 1.175 258 H CA -0.583 55.574 56.048 0.182 0.000 1.206 258 H CB 1.051 30.904 29.762 0.152 0.000 1.750 258 H HN 0.249 nan 8.280 nan 0.000 0.553 259 A N 1.739 124.721 122.820 0.270 0.000 2.448 259 A HA 0.265 4.583 4.320 -0.002 0.000 0.239 259 A C -2.163 175.524 177.584 0.171 0.000 1.080 259 A CA -1.088 51.068 52.037 0.198 0.000 0.779 259 A CB -0.604 18.480 19.000 0.139 0.000 1.026 259 A HN 0.535 nan 8.150 nan 0.000 0.499 260 P HA 0.070 nan 4.420 nan 0.000 0.264 260 P C -0.048 177.301 177.300 0.081 0.000 1.183 260 P CA 0.603 63.766 63.100 0.106 0.000 0.763 260 P CB 0.217 31.970 31.700 0.089 0.000 0.807 261 N N -1.311 117.428 118.700 0.064 0.000 2.936 261 N HA -0.137 4.602 4.740 -0.002 0.000 0.236 261 N C -0.398 175.135 175.510 0.037 0.000 0.930 261 N CA 1.174 54.250 53.050 0.043 0.000 0.966 261 N CB -2.403 36.106 38.487 0.037 0.000 1.090 261 N HN 0.384 nan 8.380 nan 0.000 0.592 262 T N 1.706 116.294 114.554 0.056 0.000 2.946 262 T HA -0.024 4.324 4.350 -0.002 0.000 0.311 262 T C 0.796 175.479 174.700 -0.029 0.000 1.063 262 T CA -0.054 62.068 62.100 0.036 0.000 1.139 262 T CB 0.596 69.516 68.868 0.086 0.000 0.994 262 T HN 0.153 nan 8.240 nan 0.000 0.547 263 N N 3.013 121.681 118.700 -0.054 0.000 2.521 263 N HA 0.130 4.869 4.740 -0.002 0.000 0.236 263 N C 0.962 176.369 175.510 -0.172 0.000 1.067 263 N CA -0.194 52.799 53.050 -0.095 0.000 0.939 263 N CB 0.042 38.480 38.487 -0.082 0.000 1.201 263 N HN 0.555 nan 8.380 nan 0.000 0.511 264 I N 1.904 122.351 120.570 -0.204 0.000 2.353 264 I HA -0.215 3.954 4.170 -0.002 0.000 0.248 264 I C 2.215 178.193 176.117 -0.231 0.000 1.119 264 I CA 0.690 61.810 61.300 -0.300 0.000 1.417 264 I CB -0.003 37.825 38.000 -0.285 0.000 1.078 264 I HN 0.530 nan 8.210 nan 0.000 0.421 265 E N 1.549 121.631 120.200 -0.197 0.000 2.153 265 E HA -0.303 4.045 4.350 -0.002 0.000 0.194 265 E C 2.099 178.568 176.600 -0.217 0.000 0.988 265 E CA 1.408 57.680 56.400 -0.212 0.000 0.811 265 E CB -0.652 28.915 29.700 -0.222 0.000 0.746 265 E HN 0.573 nan 8.360 nan 0.000 0.466 266 M N 0.766 120.233 119.600 -0.221 0.000 2.200 266 M HA -0.047 4.432 4.480 -0.002 0.000 0.265 266 M C 2.254 178.338 176.300 -0.360 0.000 1.066 266 M CA 1.202 56.362 55.300 -0.233 0.000 1.127 266 M CB -0.034 32.453 32.600 -0.188 0.000 1.379 266 M HN 0.012 nan 8.290 nan 0.000 0.420 267 I N -0.342 119.942 120.570 -0.477 0.000 2.226 267 I HA -0.265 3.904 4.170 -0.002 0.000 0.245 267 I C 2.193 178.021 176.117 -0.483 0.000 1.100 267 I CA 0.950 61.770 61.300 -0.800 0.000 1.374 267 I CB -0.415 37.124 38.000 -0.768 0.000 1.057 267 I HN 0.151 nan 8.210 nan 0.000 0.413 268 V N 1.041 120.803 119.914 -0.254 0.000 2.343 268 V HA -0.309 3.810 4.120 -0.002 0.000 0.247 268 V C 2.722 178.748 176.094 -0.113 0.000 1.051 268 V CA 2.056 64.290 62.300 -0.109 0.000 1.036 268 V CB -0.990 30.775 31.823 -0.097 0.000 0.654 268 V HN 0.502 nan 8.190 nan 0.000 0.451 269 A N -0.188 122.533 122.820 -0.165 0.000 1.877 269 A HA -0.194 4.124 4.320 -0.002 0.000 0.216 269 A C 2.364 179.896 177.584 -0.087 0.000 1.186 269 A CA 1.476 53.433 52.037 -0.133 0.000 0.620 269 A CB -0.463 18.452 19.000 -0.142 0.000 0.822 269 A HN 0.402 nan 8.150 nan 0.000 0.443 270 R N -0.391 120.018 120.500 -0.152 0.000 2.091 270 R HA -0.069 4.270 4.340 -0.002 0.000 0.238 270 R C 2.091 178.469 176.300 0.129 0.000 1.136 270 R CA 1.348 57.418 56.100 -0.050 0.000 0.959 270 R CB -0.985 29.105 30.300 -0.349 0.000 0.856 270 R HN 0.590 nan 8.270 nan 0.000 0.437 271 L N 0.246 121.493 121.223 0.039 0.000 2.093 271 L HA -0.119 4.220 4.340 -0.002 0.000 0.208 271 L C 2.467 179.483 176.870 0.244 0.000 1.085 271 L CA 0.980 55.954 54.840 0.222 0.000 0.755 271 L CB -0.358 41.822 42.059 0.203 0.000 0.904 271 L HN 0.108 nan 8.230 nan 0.000 0.435 272 I N -0.425 120.232 120.570 0.145 0.000 2.226 272 I HA -0.333 3.835 4.170 -0.002 0.000 0.245 272 I C 2.718 178.879 176.117 0.073 0.000 1.100 272 I CA 1.343 62.715 61.300 0.119 0.000 1.374 272 I CB -0.282 37.702 38.000 -0.028 0.000 1.057 272 I HN 0.388 nan 8.210 nan 0.000 0.413 273 Q N 0.968 120.787 119.800 0.032 0.000 2.135 273 Q HA -0.207 4.132 4.340 -0.002 0.000 0.204 273 Q C 1.441 177.293 176.000 -0.246 0.000 0.981 273 Q CA 1.875 57.608 55.803 -0.117 0.000 0.856 273 Q CB -0.025 28.629 28.738 -0.140 0.000 0.902 273 Q HN 0.477 nan 8.270 nan 0.000 0.425 274 F N -0.574 119.431 119.950 0.091 0.000 2.639 274 F HA 0.340 4.867 4.527 -0.001 0.000 0.300 274 F C 1.217 177.150 175.800 0.223 0.000 1.109 274 F CA 0.305 58.398 58.000 0.155 0.000 1.335 274 F CB 0.776 39.863 39.000 0.144 0.000 1.014 274 F HN 0.212 nan 8.300 nan 0.000 0.537 275 G N 0.781 109.746 108.800 0.276 0.000 2.258 275 G HA2 -0.324 3.634 3.960 -0.002 0.000 0.274 275 G HA3 -0.324 3.634 3.960 -0.002 0.000 0.274 275 G C 0.979 176.065 174.900 0.311 0.000 1.021 275 G CA 0.222 45.483 45.100 0.269 0.000 0.798 275 G HN 0.238 nan 8.290 nan 0.000 0.507 276 K N -0.843 119.774 120.400 0.361 0.000 2.537 276 K HA 0.291 4.609 4.320 -0.002 0.000 0.206 276 K C 0.470 177.254 176.600 0.307 0.000 1.041 276 K CA -0.549 55.949 56.287 0.351 0.000 1.090 276 K CB 0.647 33.411 32.500 0.440 0.000 0.833 276 K HN 0.395 nan 8.250 nan 0.000 0.493 277 L N 1.043 122.430 121.223 0.274 0.000 2.302 277 L HA 0.297 4.635 4.340 -0.002 0.000 0.285 277 L C 1.164 178.109 176.870 0.125 0.000 1.090 277 L CA 0.178 55.145 54.840 0.211 0.000 0.866 277 L CB 0.726 42.936 42.059 0.251 0.000 1.244 277 L HN 0.229 nan 8.230 nan 0.000 0.435 278 G N 3.009 111.835 108.800 0.043 0.000 2.403 278 G HA2 0.375 4.334 3.960 -0.002 0.000 0.216 278 G HA3 0.375 4.334 3.960 -0.002 0.000 0.216 278 G C 0.580 175.172 174.900 -0.513 0.000 1.154 278 G CA 0.662 45.667 45.100 -0.158 0.000 0.784 278 G HN 0.972 nan 8.290 nan 0.000 0.538 279 G N -2.029 106.536 108.800 -0.390 0.000 2.328 279 G HA2 0.408 4.367 3.960 -0.002 0.000 0.295 279 G HA3 0.408 4.367 3.960 -0.002 0.000 0.295 279 G C -2.076 172.779 174.900 -0.076 0.000 1.413 279 G CA -0.895 44.038 45.100 -0.278 0.000 0.817 279 G HN 0.209 nan 8.290 nan 0.000 0.546 280 F N 0.713 120.662 119.950 -0.002 0.000 2.507 280 F HA 0.644 5.170 4.527 -0.002 0.000 0.325 280 F C 0.084 175.682 175.800 -0.338 0.000 1.116 280 F CA -0.625 57.192 58.000 -0.305 0.000 0.930 280 F CB 1.842 40.471 39.000 -0.619 0.000 1.146 280 F HN 0.487 nan 8.300 nan 0.000 0.447 281 H N 6.127 124.693 119.070 -0.840 0.000 2.556 281 H HA 0.277 4.832 4.556 -0.002 0.000 0.310 281 H C -0.978 174.019 175.328 -0.552 0.000 1.057 281 H CA -0.740 55.002 56.048 -0.509 0.000 1.264 281 H CB 0.908 30.411 29.762 -0.432 0.000 1.404 281 H HN 0.410 nan 8.280 nan 0.000 0.462 282 F N 3.761 123.796 119.950 0.141 0.000 2.384 282 F HA 0.224 4.750 4.527 -0.001 0.000 0.338 282 F C 0.886 176.740 175.800 0.090 0.000 1.103 282 F CA -0.182 57.938 58.000 0.199 0.000 1.157 282 F CB 0.733 39.874 39.000 0.235 0.000 1.167 282 F HN 0.671 nan 8.300 nan 0.000 0.529 283 N N -0.005 118.876 118.700 0.300 0.000 3.717 283 N HA 0.164 4.902 4.740 -0.002 0.000 0.239 283 N C -2.293 173.327 175.510 0.183 0.000 1.388 283 N CA -0.873 52.285 53.050 0.181 0.000 0.828 283 N CB 1.721 40.256 38.487 0.080 0.000 1.468 283 N HN 0.399 nan 8.380 nan 0.000 0.445 284 D N -0.539 119.944 120.400 0.139 0.000 2.531 284 D HA 0.730 5.369 4.640 -0.002 0.000 0.244 284 D C -1.202 175.159 176.300 0.103 0.000 1.090 284 D CA 0.093 54.171 54.000 0.130 0.000 0.989 284 D CB 2.348 43.223 40.800 0.126 0.000 1.433 284 D HN 0.731 nan 8.370 nan 0.000 0.492 285 S N -0.179 115.575 115.700 0.089 0.000 2.587 285 S HA 0.429 4.898 4.470 -0.002 0.000 0.269 285 S C -0.073 174.535 174.600 0.013 0.000 1.154 285 S CA -0.760 57.486 58.200 0.076 0.000 0.824 285 S CB 2.489 65.748 63.200 0.099 0.000 1.118 285 S HN 0.480 nan 8.310 nan 0.000 0.462 286 K N -0.856 119.508 120.400 -0.059 0.000 2.550 286 K HA 0.335 4.654 4.320 -0.002 0.000 0.205 286 K C 0.127 176.450 176.600 -0.462 0.000 1.429 286 K CA -0.007 56.089 56.287 -0.318 0.000 0.997 286 K CB 0.167 32.338 32.500 -0.550 0.000 1.328 286 K HN 0.668 nan 8.250 nan 0.000 0.546 287 Y N -0.631 119.728 120.300 0.099 0.000 2.583 287 Y HA 0.408 4.957 4.550 -0.003 0.000 0.270 287 Y C 1.498 177.489 175.900 0.153 0.000 1.113 287 Y CA 0.351 58.518 58.100 0.112 0.000 1.307 287 Y CB 0.212 38.734 38.460 0.103 0.000 1.369 287 Y HN 0.103 nan 8.280 nan 0.000 0.506 288 G N -0.988 108.012 108.800 0.333 0.000 3.291 288 G HA2 0.166 4.125 3.960 -0.002 0.000 0.173 288 G HA3 0.166 4.125 3.960 -0.002 0.000 0.173 288 G C -1.225 173.763 174.900 0.147 0.000 1.099 288 G CA -0.230 45.040 45.100 0.283 0.000 0.794 288 G HN -0.018 nan 8.290 nan 0.000 0.651 289 D N 0.684 121.100 120.400 0.026 0.000 2.713 289 D HA 0.221 4.860 4.640 -0.002 0.000 0.229 289 D C 0.556 176.880 176.300 0.039 0.000 1.136 289 D CA -0.337 53.660 54.000 -0.004 0.000 1.010 289 D CB -0.052 40.636 40.800 -0.186 0.000 1.084 289 D HN 0.133 nan 8.370 nan 0.000 0.495 290 D N 0.949 121.407 120.400 0.097 0.000 2.263 290 D HA -0.147 4.492 4.640 -0.002 0.000 0.208 290 D C 0.297 176.638 176.300 0.068 0.000 0.971 290 D CA 0.583 54.648 54.000 0.109 0.000 0.867 290 D CB -0.025 40.868 40.800 0.156 0.000 0.929 290 D HN 0.412 nan 8.370 nan 0.000 0.492 291 D N -0.235 120.195 120.400 0.051 0.000 2.708 291 D HA -0.180 4.459 4.640 -0.002 0.000 0.236 291 D C -0.003 176.301 176.300 0.006 0.000 1.146 291 D CA 0.369 54.379 54.000 0.017 0.000 0.662 291 D CB -1.332 39.460 40.800 -0.014 0.000 1.059 291 D HN 0.325 nan 8.370 nan 0.000 0.428 292 L N 0.029 121.284 121.223 0.053 0.000 2.454 292 L HA 0.239 4.578 4.340 -0.002 0.000 0.256 292 L C 0.947 177.874 176.870 0.094 0.000 1.136 292 L CA -0.714 54.169 54.840 0.071 0.000 0.804 292 L CB 0.434 42.549 42.059 0.093 0.000 1.181 292 L HN -0.200 nan 8.230 nan 0.000 0.469 293 D N 1.332 121.806 120.400 0.123 0.000 2.531 293 D HA 0.194 4.832 4.640 -0.002 0.000 0.239 293 D C 0.175 176.554 176.300 0.132 0.000 1.144 293 D CA 0.246 54.332 54.000 0.144 0.000 0.869 293 D CB 0.647 41.525 40.800 0.130 0.000 1.160 293 D HN 0.586 nan 8.370 nan 0.000 0.484 294 A N 2.231 125.140 122.820 0.149 0.000 2.567 294 A HA 0.413 4.731 4.320 -0.002 0.000 0.240 294 A C 1.691 179.357 177.584 0.138 0.000 1.053 294 A CA 0.487 52.627 52.037 0.171 0.000 0.755 294 A CB -0.342 18.771 19.000 0.190 0.000 0.978 294 A HN 1.003 nan 8.150 nan 0.000 0.507 295 G N 0.965 109.857 108.800 0.154 0.000 2.189 295 G HA2 -0.086 3.873 3.960 -0.002 0.000 0.267 295 G HA3 -0.086 3.873 3.960 -0.002 0.000 0.267 295 G C 1.136 176.105 174.900 0.114 0.000 0.975 295 G CA 1.204 46.388 45.100 0.140 0.000 0.644 295 G HN 2.078 nan 8.290 nan 0.000 0.537 296 A N -0.586 122.295 122.820 0.102 0.000 2.119 296 A HA 0.450 4.768 4.320 -0.002 0.000 0.217 296 A C 2.175 179.806 177.584 0.079 0.000 1.153 296 A CA 1.836 53.923 52.037 0.084 0.000 0.692 296 A CB -0.140 18.910 19.000 0.083 0.000 0.799 296 A HN 0.518 nan 8.150 nan 0.000 0.458 297 I N -1.596 119.025 120.570 0.084 0.000 3.443 297 I HA 0.155 4.324 4.170 -0.002 0.000 0.277 297 I C 0.296 176.456 176.117 0.071 0.000 1.169 297 I CA 0.742 62.081 61.300 0.065 0.000 1.419 297 I CB -0.648 37.380 38.000 0.048 0.000 1.331 297 I HN 0.215 nan 8.210 nan 0.000 0.458 298 E N 2.392 122.647 120.200 0.093 0.000 3.108 298 E HA 0.191 4.539 4.350 -0.002 0.000 0.228 298 E C -1.812 174.877 176.600 0.149 0.000 1.176 298 E CA -1.384 55.081 56.400 0.107 0.000 0.881 298 E CB 1.833 31.583 29.700 0.083 0.000 1.354 298 E HN 0.114 nan 8.360 nan 0.000 0.400 299 P HA -0.203 nan 4.420 nan 0.000 0.220 299 P C 1.180 178.665 177.300 0.308 0.000 1.148 299 P CA 0.933 64.190 63.100 0.261 0.000 0.803 299 P CB 0.261 32.133 31.700 0.287 0.000 0.782 300 Y N 1.868 122.167 120.300 -0.001 0.000 2.200 300 Y HA -0.085 4.464 4.550 -0.002 0.000 0.290 300 Y C 2.884 178.743 175.900 -0.068 0.000 1.137 300 Y CA 1.155 59.049 58.100 -0.342 0.000 1.163 300 Y CB -0.849 37.330 38.460 -0.469 0.000 0.988 300 Y HN -0.223 nan 8.280 nan 0.000 0.518 301 R N -0.269 120.223 120.500 -0.014 0.000 2.091 301 R HA -0.193 4.146 4.340 -0.002 0.000 0.238 301 R C 2.175 178.449 176.300 -0.043 0.000 1.136 301 R CA 1.717 57.771 56.100 -0.076 0.000 0.959 301 R CB -0.654 29.648 30.300 0.005 0.000 0.856 301 R HN 0.420 nan 8.270 nan 0.000 0.437 302 L N 0.457 121.730 121.223 0.083 0.000 2.046 302 L HA -0.123 4.216 4.340 -0.002 0.000 0.208 302 L C 1.984 178.965 176.870 0.185 0.000 1.077 302 L CA 1.678 56.612 54.840 0.156 0.000 0.747 302 L CB -0.734 41.473 42.059 0.248 0.000 0.896 302 L HN 0.270 nan 8.230 nan 0.000 0.432 303 F N -0.442 119.525 119.950 0.028 0.000 2.134 303 F HA -0.185 4.341 4.527 -0.002 0.000 0.299 303 F C 1.978 177.713 175.800 -0.109 0.000 1.097 303 F CA 1.675 59.689 58.000 0.023 0.000 1.264 303 F CB -0.313 38.697 39.000 0.016 0.000 1.001 303 F HN 0.046 nan 8.300 nan 0.000 0.479 304 L N -0.547 120.441 121.223 -0.393 0.000 2.141 304 L HA -0.180 4.158 4.340 -0.002 0.000 0.209 304 L C 2.352 178.979 176.870 -0.404 0.000 1.094 304 L CA 0.704 55.240 54.840 -0.505 0.000 0.763 304 L CB -0.776 41.021 42.059 -0.437 0.000 0.908 304 L HN 0.074 nan 8.230 nan 0.000 0.437 305 V N -0.745 118.965 119.914 -0.340 0.000 2.307 305 V HA -0.255 3.864 4.120 -0.002 0.000 0.245 305 V C 2.205 178.027 176.094 -0.453 0.000 1.045 305 V CA 1.737 63.779 62.300 -0.430 0.000 1.024 305 V CB -0.504 30.956 31.823 -0.605 0.000 0.651 305 V HN 0.219 nan 8.190 nan 0.000 0.449 306 F N 0.973 120.720 119.950 -0.338 0.000 2.293 306 F HA -0.123 4.403 4.527 -0.002 0.000 0.300 306 F C 2.254 177.853 175.800 -0.335 0.000 1.086 306 F CA 1.655 59.493 58.000 -0.270 0.000 1.375 306 F CB -0.626 38.239 39.000 -0.225 0.000 1.045 306 F HN 0.253 nan 8.300 nan 0.000 0.516 307 N N 0.299 118.769 118.700 -0.383 0.000 2.120 307 N HA -0.183 4.556 4.740 -0.002 0.000 0.188 307 N C 1.731 177.096 175.510 -0.242 0.000 1.024 307 N CA 1.515 54.317 53.050 -0.413 0.000 0.852 307 N CB -0.093 38.048 38.487 -0.577 0.000 1.003 307 N HN 0.071 nan 8.380 nan 0.000 0.424 308 E N 0.228 120.282 120.200 -0.245 0.000 2.107 308 E HA -0.069 4.280 4.350 -0.002 0.000 0.191 308 E C 2.106 178.599 176.600 -0.179 0.000 0.982 308 E CA 0.522 56.799 56.400 -0.206 0.000 0.809 308 E CB -0.272 29.299 29.700 -0.215 0.000 0.756 308 E HN 0.484 nan 8.360 nan 0.000 0.459 309 L N 0.257 121.411 121.223 -0.114 0.000 2.056 309 L HA -0.123 4.216 4.340 -0.002 0.000 0.207 309 L C 2.483 179.416 176.870 0.106 0.000 1.078 309 L CA 0.672 55.548 54.840 0.061 0.000 0.749 309 L CB -0.397 41.758 42.059 0.161 0.000 0.901 309 L HN -0.026 nan 8.230 nan 0.000 0.433 310 V N -0.111 119.860 119.914 0.095 0.000 2.453 310 V HA -0.276 3.842 4.120 -0.002 0.000 0.247 310 V C 2.112 178.189 176.094 -0.028 0.000 1.048 310 V CA 1.972 64.322 62.300 0.083 0.000 1.049 310 V CB -0.375 31.451 31.823 0.005 0.000 0.672 310 V HN 0.473 nan 8.190 nan 0.000 0.457 311 D N 0.444 120.785 120.400 -0.099 0.000 2.097 311 D HA -0.165 4.474 4.640 -0.002 0.000 0.195 311 D C 2.115 178.312 176.300 -0.172 0.000 0.989 311 D CA 1.606 55.531 54.000 -0.124 0.000 0.827 311 D CB -0.099 40.617 40.800 -0.140 0.000 0.966 311 D HN 0.372 nan 8.370 nan 0.000 0.456 312 A N 0.254 122.893 122.820 -0.301 0.000 1.898 312 A HA -0.156 4.163 4.320 -0.002 0.000 0.216 312 A C 2.158 179.516 177.584 -0.377 0.000 1.181 312 A CA 1.655 53.387 52.037 -0.507 0.000 0.620 312 A CB -0.820 17.531 19.000 -1.082 0.000 0.819 312 A HN 0.419 nan 8.150 nan 0.000 0.442 313 E N -0.120 119.973 120.200 -0.179 0.000 2.118 313 E HA -0.145 4.204 4.350 -0.002 0.000 0.195 313 E C 1.973 178.618 176.600 0.074 0.000 0.992 313 E CA 1.157 57.651 56.400 0.156 0.000 0.804 313 E CB -0.200 29.707 29.700 0.345 0.000 0.741 313 E HN 0.549 nan 8.360 nan 0.000 0.458 314 A N 1.785 124.612 122.820 0.010 0.000 1.871 314 A HA -0.090 4.229 4.320 -0.002 0.000 0.211 314 A C 2.142 179.713 177.584 -0.021 0.000 1.207 314 A CA 1.036 53.073 52.037 0.001 0.000 0.620 314 A CB -0.444 18.547 19.000 -0.015 0.000 0.860 314 A HN 0.334 nan 8.150 nan 0.000 0.450 315 R N -0.506 119.961 120.500 -0.055 0.000 2.357 315 R HA 0.234 4.573 4.340 -0.002 0.000 0.202 315 R C 1.236 177.507 176.300 -0.049 0.000 1.047 315 R CA 1.144 57.211 56.100 -0.056 0.000 1.034 315 R CB -0.508 29.745 30.300 -0.079 0.000 0.875 315 R HN 0.775 nan 8.270 nan 0.000 0.473 316 G N 0.382 109.158 108.800 -0.039 0.000 4.257 316 G HA2 -0.323 3.636 3.960 -0.002 0.000 0.270 316 G HA3 -0.323 3.636 3.960 -0.002 0.000 0.270 316 G C 0.030 174.915 174.900 -0.026 0.000 1.717 316 G CA -0.112 44.980 45.100 -0.012 0.000 1.170 316 G HN 0.765 nan 8.290 nan 0.000 0.642 317 V N 1.384 121.275 119.914 -0.039 0.000 3.541 317 V HA -0.128 3.991 4.120 -0.002 0.000 0.501 317 V C 0.654 176.781 176.094 0.054 0.000 0.682 317 V CA 1.234 63.512 62.300 -0.037 0.000 2.045 317 V CB -0.623 31.109 31.823 -0.151 0.000 2.474 317 V HN 1.316 nan 8.190 nan 0.000 0.507 318 K N 4.358 124.798 120.400 0.067 0.000 2.326 318 K HA 0.441 4.760 4.320 -0.002 0.000 0.275 318 K C 1.244 177.958 176.600 0.190 0.000 1.018 318 K CA 0.635 56.996 56.287 0.123 0.000 0.962 318 K CB 0.987 33.542 32.500 0.092 0.000 0.953 318 K HN 2.326 nan 8.250 nan 0.000 0.475 319 G N 3.646 112.610 108.800 0.274 0.000 2.153 319 G HA2 -0.286 3.673 3.960 -0.002 0.000 0.252 319 G HA3 -0.286 3.673 3.960 -0.002 0.000 0.252 319 G C -0.346 174.797 174.900 0.405 0.000 0.994 319 G CA 0.307 45.611 45.100 0.339 0.000 0.698 319 G HN 0.604 nan 8.290 nan 0.000 0.521 320 F N 2.099 122.102 119.950 0.087 0.000 2.351 320 F HA 0.656 5.181 4.527 -0.003 0.000 0.362 320 F C 0.340 175.961 175.800 -0.297 0.000 1.131 320 F CA -1.554 56.422 58.000 -0.040 0.000 1.187 320 F CB 0.341 39.296 39.000 -0.074 0.000 1.434 320 F HN 0.164 nan 8.300 nan 0.000 0.553 321 H N 4.654 123.530 119.070 -0.323 0.000 2.712 321 H HA 0.246 4.801 4.556 -0.002 0.000 0.226 321 H C -2.414 172.689 175.328 -0.375 0.000 1.422 321 H CA -1.556 54.294 56.048 -0.330 0.000 1.270 321 H CB -0.229 29.465 29.762 -0.113 0.000 1.891 321 H HN 0.363 nan 8.280 nan 0.000 0.518 322 P HA 0.120 nan 4.420 nan 0.000 0.265 322 P C -0.266 176.698 177.300 -0.559 0.000 1.193 322 P CA -0.042 62.739 63.100 -0.533 0.000 0.765 322 P CB 1.112 32.419 31.700 -0.655 0.000 0.823 323 A N 3.998 126.572 122.820 -0.411 0.000 2.412 323 A HA 0.339 4.658 4.320 -0.002 0.000 0.334 323 A C 0.076 177.553 177.584 -0.177 0.000 1.419 323 A CA -0.618 51.271 52.037 -0.245 0.000 0.930 323 A CB -0.316 18.663 19.000 -0.034 0.000 1.149 323 A HN 0.554 nan 8.150 nan 0.000 0.515 324 H N 1.659 120.753 119.070 0.041 0.000 2.562 324 H HA 0.557 5.111 4.556 -0.002 0.000 0.352 324 H C -0.100 175.342 175.328 0.190 0.000 1.125 324 H CA -0.065 56.100 56.048 0.194 0.000 1.379 324 H CB 1.369 31.373 29.762 0.404 0.000 1.464 324 H HN 0.744 nan 8.280 nan 0.000 0.563 325 M N 2.445 122.276 119.600 0.386 0.000 2.520 325 M HA 0.380 4.858 4.480 -0.002 0.000 0.283 325 M C -1.533 174.857 176.300 0.150 0.000 1.237 325 M CA -0.666 54.725 55.300 0.152 0.000 0.885 325 M CB 2.258 34.813 32.600 -0.075 0.000 1.727 325 M HN 0.417 nan 8.290 nan 0.000 0.468 326 I N 2.530 123.139 120.570 0.066 0.000 2.365 326 I HA 0.264 4.432 4.170 -0.002 0.000 0.291 326 I C -0.780 175.274 176.117 -0.105 0.000 1.004 326 I CA -0.088 61.260 61.300 0.081 0.000 1.311 326 I CB 1.070 39.111 38.000 0.068 0.000 1.401 326 I HN 0.535 nan 8.210 nan 0.000 0.491 327 D N 6.706 127.060 120.400 -0.077 0.000 2.378 327 D HA 0.337 4.975 4.640 -0.002 0.000 0.265 327 D C -0.837 175.450 176.300 -0.022 0.000 1.229 327 D CA -0.228 53.717 54.000 -0.092 0.000 0.914 327 D CB 0.708 41.421 40.800 -0.144 0.000 1.140 327 D HN 0.479 nan 8.370 nan 0.000 0.516 328 Q N 0.372 120.138 119.800 -0.055 0.000 2.528 328 Q HA 0.644 4.982 4.340 -0.002 0.000 0.289 328 Q C -1.140 174.676 176.000 -0.307 0.000 1.091 328 Q CA -1.170 54.545 55.803 -0.146 0.000 0.797 328 Q CB 2.319 30.977 28.738 -0.134 0.000 1.466 328 Q HN 0.202 nan 8.270 nan 0.000 0.436 329 S N -0.200 115.269 115.700 -0.386 0.000 2.561 329 S HA 0.441 4.910 4.470 -0.002 0.000 0.303 329 S C -1.761 172.560 174.600 -0.465 0.000 1.110 329 S CA -0.562 57.446 58.200 -0.320 0.000 1.034 329 S CB 0.337 63.492 63.200 -0.076 0.000 1.010 329 S HN 0.579 nan 8.310 nan 0.000 0.482 330 H N 4.000 123.110 119.070 0.068 0.000 2.683 330 H HA 0.404 4.959 4.556 -0.002 0.000 0.270 330 H C 0.423 175.798 175.328 0.079 0.000 1.201 330 H CA -0.775 55.310 56.048 0.061 0.000 1.277 330 H CB 0.575 30.360 29.762 0.039 0.000 1.400 330 H HN 0.483 nan 8.280 nan 0.000 0.504 331 N N 1.609 120.394 118.700 0.141 0.000 2.405 331 N HA -0.052 4.687 4.740 -0.002 0.000 0.175 331 N C 0.993 176.594 175.510 0.152 0.000 1.051 331 N CA 0.685 53.826 53.050 0.152 0.000 0.899 331 N CB 0.846 39.420 38.487 0.146 0.000 1.000 331 N HN 0.484 nan 8.380 nan 0.000 0.451 332 V N -2.666 117.323 119.914 0.123 0.000 3.111 332 V HA 0.446 4.564 4.120 -0.002 0.000 0.343 332 V C 0.016 176.156 176.094 0.077 0.000 1.417 332 V CA -0.286 62.064 62.300 0.083 0.000 1.142 332 V CB -0.230 31.622 31.823 0.047 0.000 1.114 332 V HN 0.149 nan 8.190 nan 0.000 0.520 333 T N -3.774 110.840 114.554 0.100 0.000 2.812 333 T HA 0.473 4.821 4.350 -0.002 0.000 0.294 333 T C -1.184 173.558 174.700 0.070 0.000 1.159 333 T CA -0.328 61.817 62.100 0.076 0.000 1.008 333 T CB 2.157 71.066 68.868 0.067 0.000 1.289 333 T HN 0.165 nan 8.240 nan 0.000 0.514 334 D N 1.292 121.718 120.400 0.044 0.000 2.358 334 D HA 0.226 4.865 4.640 -0.002 0.000 0.258 334 D C -1.526 174.734 176.300 -0.068 0.000 1.223 334 D CA -1.862 52.160 54.000 0.037 0.000 0.886 334 D CB 1.409 42.257 40.800 0.080 0.000 1.120 334 D HN 0.120 nan 8.370 nan 0.000 0.482 335 P HA -0.139 nan 4.420 nan 0.000 0.216 335 P C 1.621 178.692 177.300 -0.382 0.000 1.150 335 P CA 1.036 63.983 63.100 -0.254 0.000 0.843 335 P CB 0.253 31.928 31.700 -0.042 0.000 0.787 336 I N -0.581 119.829 120.570 -0.267 0.000 2.226 336 I HA -0.227 3.942 4.170 -0.002 0.000 0.245 336 I C 2.242 178.068 176.117 -0.485 0.000 1.100 336 I CA 1.524 62.596 61.300 -0.380 0.000 1.374 336 I CB -0.670 37.062 38.000 -0.447 0.000 1.057 336 I HN 0.025 nan 8.210 nan 0.000 0.413 337 E N 0.437 120.353 120.200 -0.474 0.000 2.077 337 E HA -0.164 4.184 4.350 -0.002 0.000 0.193 337 E C 2.361 178.819 176.600 -0.237 0.000 0.989 337 E CA 1.399 57.586 56.400 -0.356 0.000 0.800 337 E CB -0.083 29.500 29.700 -0.195 0.000 0.746 337 E HN 0.333 nan 8.360 nan 0.000 0.452 338 S N 0.950 116.498 115.700 -0.254 0.000 2.356 338 S HA -0.088 4.381 4.470 -0.002 0.000 0.223 338 S C 2.027 176.504 174.600 -0.205 0.000 1.032 338 S CA 0.729 58.809 58.200 -0.200 0.000 1.005 338 S CB -0.138 62.933 63.200 -0.215 0.000 0.867 338 S HN 0.168 nan 8.310 nan 0.000 0.449 339 L N 0.896 121.915 121.223 -0.341 0.000 2.083 339 L HA -0.103 4.236 4.340 -0.002 0.000 0.209 339 L C 2.149 178.939 176.870 -0.132 0.000 1.083 339 L CA 1.010 55.731 54.840 -0.198 0.000 0.752 339 L CB -0.506 41.417 42.059 -0.227 0.000 0.899 339 L HN 0.320 nan 8.230 nan 0.000 0.433 340 I N -0.062 120.404 120.570 -0.174 0.000 2.142 340 I HA -0.313 3.856 4.170 -0.002 0.000 0.240 340 I C 2.081 178.150 176.117 -0.081 0.000 1.078 340 I CA 1.362 62.581 61.300 -0.133 0.000 1.343 340 I CB -0.344 37.550 38.000 -0.178 0.000 1.046 340 I HN 0.329 nan 8.210 nan 0.000 0.405 341 N N 0.317 118.971 118.700 -0.076 0.000 2.309 341 N HA -0.094 4.644 4.740 -0.002 0.000 0.182 341 N C 1.935 177.437 175.510 -0.015 0.000 1.018 341 N CA 0.973 54.000 53.050 -0.037 0.000 0.876 341 N CB -0.145 38.326 38.487 -0.027 0.000 0.972 341 N HN 0.189 nan 8.380 nan 0.000 0.434 342 S N 0.335 116.031 115.700 -0.007 0.000 2.371 342 S HA 0.032 4.501 4.470 -0.002 0.000 0.224 342 S C 2.049 176.651 174.600 0.003 0.000 1.029 342 S CA 0.874 59.090 58.200 0.027 0.000 0.978 342 S CB -0.206 63.035 63.200 0.069 0.000 0.833 342 S HN 0.472 nan 8.310 nan 0.000 0.466 343 A N 2.356 125.170 122.820 -0.010 0.000 1.902 343 A HA -0.156 4.163 4.320 -0.002 0.000 0.217 343 A C 1.851 179.423 177.584 -0.019 0.000 1.181 343 A CA 1.629 53.662 52.037 -0.008 0.000 0.623 343 A CB -0.857 18.142 19.000 -0.002 0.000 0.818 343 A HN 0.613 nan 8.150 nan 0.000 0.443 344 N N -0.878 117.808 118.700 -0.023 0.000 2.120 344 N HA -0.194 4.545 4.740 -0.002 0.000 0.188 344 N C 1.840 177.321 175.510 -0.049 0.000 1.024 344 N CA 1.313 54.345 53.050 -0.030 0.000 0.852 344 N CB -0.140 38.332 38.487 -0.025 0.000 1.003 344 N HN 0.532 nan 8.380 nan 0.000 0.424 345 E N 1.085 121.263 120.200 -0.036 0.000 2.153 345 E HA -0.097 4.252 4.350 -0.002 0.000 0.194 345 E C 1.710 178.260 176.600 -0.083 0.000 0.988 345 E CA 0.802 57.184 56.400 -0.030 0.000 0.811 345 E CB -0.013 29.698 29.700 0.018 0.000 0.746 345 E HN 0.241 nan 8.360 nan 0.000 0.466 346 I N 0.446 120.941 120.570 -0.126 0.000 2.252 346 I HA -0.177 3.991 4.170 -0.002 0.000 0.245 346 I C 2.256 178.091 176.117 -0.471 0.000 1.102 346 I CA 1.276 62.419 61.300 -0.262 0.000 1.385 346 I CB -0.890 36.930 38.000 -0.300 0.000 1.064 346 I HN 0.167 nan 8.210 nan 0.000 0.414 347 R N 0.029 120.358 120.500 -0.285 0.000 2.115 347 R HA -0.112 4.227 4.340 -0.002 0.000 0.230 347 R C 2.364 178.494 176.300 -0.284 0.000 1.111 347 R CA 0.708 56.628 56.100 -0.301 0.000 0.976 347 R CB -0.211 30.038 30.300 -0.085 0.000 0.870 347 R HN 0.301 nan 8.270 nan 0.000 0.445 348 R N 0.643 121.020 120.500 -0.206 0.000 2.073 348 R HA -0.120 4.219 4.340 -0.002 0.000 0.234 348 R C 2.073 178.272 176.300 -0.168 0.000 1.134 348 R CA 1.650 57.662 56.100 -0.147 0.000 0.952 348 R CB -0.200 30.050 30.300 -0.084 0.000 0.850 348 R HN 0.188 nan 8.270 nan 0.000 0.433 349 A N -0.102 122.586 122.820 -0.221 0.000 1.930 349 A HA -0.198 4.121 4.320 -0.002 0.000 0.217 349 A C 1.967 179.288 177.584 -0.440 0.000 1.175 349 A CA 1.171 53.130 52.037 -0.130 0.000 0.627 349 A CB -0.768 18.239 19.000 0.012 0.000 0.815 349 A HN 0.612 nan 8.150 nan 0.000 0.443 350 Y N 0.776 120.354 120.300 -1.204 0.000 2.145 350 Y HA -0.079 4.470 4.550 -0.002 0.000 0.286 350 Y C 2.637 178.235 175.900 -0.503 0.000 1.145 350 Y CA 1.201 58.578 58.100 -1.206 0.000 1.148 350 Y CB -0.758 36.741 38.460 -1.602 0.000 0.981 350 Y HN 0.295 nan 8.280 nan 0.000 0.507 351 A N 0.290 122.838 122.820 -0.453 0.000 1.883 351 A HA -0.289 4.029 4.320 -0.002 0.000 0.217 351 A C 2.136 179.584 177.584 -0.227 0.000 1.186 351 A CA 2.163 53.992 52.037 -0.347 0.000 0.624 351 A CB -0.878 18.012 19.000 -0.183 0.000 0.822 351 A HN 0.688 nan 8.150 nan 0.000 0.444 352 Q N -0.856 118.887 119.800 -0.096 0.000 2.124 352 Q HA -0.062 4.277 4.340 -0.002 0.000 0.202 352 Q C 2.385 178.523 176.000 0.230 0.000 0.977 352 Q CA 1.298 57.147 55.803 0.077 0.000 0.850 352 Q CB -0.380 28.456 28.738 0.163 0.000 0.901 352 Q HN 0.700 nan 8.270 nan 0.000 0.429 353 A N 0.746 123.636 122.820 0.117 0.000 1.933 353 A HA -0.139 4.180 4.320 -0.002 0.000 0.218 353 A C 1.972 179.492 177.584 -0.106 0.000 1.175 353 A CA 0.986 53.005 52.037 -0.031 0.000 0.628 353 A CB -0.573 18.316 19.000 -0.185 0.000 0.814 353 A HN 0.309 nan 8.150 nan 0.000 0.444 354 L N -0.577 120.498 121.223 -0.247 0.000 2.362 354 L HA -0.087 4.252 4.340 -0.002 0.000 0.219 354 L C 1.970 178.768 176.870 -0.120 0.000 1.134 354 L CA 0.517 55.209 54.840 -0.247 0.000 0.807 354 L CB -0.352 41.473 42.059 -0.391 0.000 0.927 354 L HN 0.386 nan 8.230 nan 0.000 0.447 355 L N -0.991 120.195 121.223 -0.061 0.000 2.492 355 L HA 0.045 4.384 4.340 -0.002 0.000 0.223 355 L C 0.818 177.699 176.870 0.017 0.000 1.132 355 L CA -0.274 54.551 54.840 -0.025 0.000 0.850 355 L CB -0.087 41.959 42.059 -0.021 0.000 0.966 355 L HN -0.053 nan 8.230 nan 0.000 0.454 356 V N 1.400 121.347 119.914 0.054 0.000 2.617 356 V HA -0.129 3.990 4.120 -0.002 0.000 0.304 356 V C 0.502 176.614 176.094 0.030 0.000 1.040 356 V CA 0.187 62.533 62.300 0.077 0.000 1.149 356 V CB 0.552 32.428 31.823 0.089 0.000 0.914 356 V HN 0.161 nan 8.190 nan 0.000 0.487 357 D N 5.573 125.996 120.400 0.038 0.000 2.435 357 D HA 0.079 4.718 4.640 -0.002 0.000 0.230 357 D C 1.384 177.687 176.300 0.006 0.000 1.215 357 D CA -0.313 53.696 54.000 0.013 0.000 0.947 357 D CB 0.481 41.292 40.800 0.019 0.000 1.048 357 D HN 0.354 nan 8.370 nan 0.000 0.512 358 R N 2.842 123.335 120.500 -0.011 0.000 2.091 358 R HA -0.158 4.181 4.340 -0.002 0.000 0.238 358 R C 1.799 178.077 176.300 -0.035 0.000 1.136 358 R CA 1.332 57.419 56.100 -0.021 0.000 0.959 358 R CB -0.905 29.377 30.300 -0.031 0.000 0.856 358 R HN 0.494 nan 8.270 nan 0.000 0.437 359 A N 1.244 124.037 122.820 -0.046 0.000 1.877 359 A HA -0.055 4.263 4.320 -0.002 0.000 0.216 359 A C 2.446 179.963 177.584 -0.111 0.000 1.186 359 A CA 1.890 53.886 52.037 -0.068 0.000 0.620 359 A CB -0.658 18.304 19.000 -0.063 0.000 0.822 359 A HN 0.352 nan 8.150 nan 0.000 0.443 360 A N -0.552 122.198 122.820 -0.116 0.000 1.902 360 A HA -0.042 4.277 4.320 -0.002 0.000 0.217 360 A C 2.148 179.597 177.584 -0.224 0.000 1.181 360 A CA 1.774 53.673 52.037 -0.230 0.000 0.623 360 A CB -0.677 18.259 19.000 -0.107 0.000 0.818 360 A HN 0.691 nan 8.150 nan 0.000 0.443 361 L N -0.034 121.177 121.223 -0.020 0.000 2.012 361 L HA -0.141 4.198 4.340 -0.002 0.000 0.210 361 L C 2.623 179.506 176.870 0.022 0.000 1.073 361 L CA 2.704 57.590 54.840 0.077 0.000 0.748 361 L CB -0.887 41.210 42.059 0.064 0.000 0.891 361 L HN 0.361 nan 8.230 nan 0.000 0.431 362 S N -0.647 115.033 115.700 -0.033 0.000 2.370 362 S HA -0.152 4.317 4.470 -0.002 0.000 0.226 362 S C 2.063 176.627 174.600 -0.060 0.000 1.033 362 S CA 1.343 59.520 58.200 -0.039 0.000 1.011 362 S CB -0.941 62.229 63.200 -0.050 0.000 0.852 362 S HN 0.684 nan 8.310 nan 0.000 0.457 363 G N -0.390 108.323 108.800 -0.145 0.000 2.421 363 G HA2 -0.177 3.782 3.960 -0.002 0.000 0.216 363 G HA3 -0.177 3.782 3.960 -0.002 0.000 0.216 363 G C 1.142 175.967 174.900 -0.126 0.000 1.171 363 G CA 1.000 45.982 45.100 -0.197 0.000 0.775 363 G HN 0.599 nan 8.290 nan 0.000 0.543 364 Y N 1.025 121.323 120.300 -0.004 0.000 2.352 364 Y HA -0.020 4.529 4.550 -0.002 0.000 0.292 364 Y C 3.070 178.968 175.900 -0.004 0.000 1.136 364 Y CA 0.981 59.079 58.100 -0.002 0.000 1.227 364 Y CB -0.414 38.047 38.460 0.002 0.000 0.991 364 Y HN 0.318 nan 8.280 nan 0.000 0.545 365 Q N -0.340 119.537 119.800 0.129 0.000 2.083 365 Q HA -0.140 4.198 4.340 -0.002 0.000 0.198 365 Q C 1.990 178.016 176.000 0.044 0.000 0.969 365 Q CA 1.099 56.945 55.803 0.071 0.000 0.838 365 Q CB -0.047 28.713 28.738 0.038 0.000 0.900 365 Q HN 0.371 nan 8.270 nan 0.000 0.436 366 E N 0.992 121.208 120.200 0.027 0.000 2.106 366 E HA -0.145 4.204 4.350 -0.002 0.000 0.192 366 E C 1.003 177.618 176.600 0.025 0.000 0.984 366 E CA 0.990 57.398 56.400 0.013 0.000 0.806 366 E CB -0.025 29.671 29.700 -0.006 0.000 0.750 366 E HN 0.328 nan 8.360 nan 0.000 0.458 367 D N 0.124 120.551 120.400 0.046 0.000 2.340 367 D HA 0.004 4.643 4.640 -0.002 0.000 0.220 367 D C -0.253 176.082 176.300 0.059 0.000 1.039 367 D CA 0.003 54.036 54.000 0.055 0.000 0.866 367 D CB -0.417 40.431 40.800 0.080 0.000 0.913 367 D HN 0.161 nan 8.370 nan 0.000 0.523 368 N N 0.989 119.723 118.700 0.057 0.000 2.735 368 N HA -0.194 4.544 4.740 -0.002 0.000 0.248 368 N C -0.726 174.810 175.510 0.042 0.000 1.083 368 N CA 0.428 53.504 53.050 0.043 0.000 0.703 368 N CB -0.622 37.881 38.487 0.026 0.000 1.005 368 N HN 0.079 nan 8.380 nan 0.000 0.550 369 D N 0.012 120.454 120.400 0.070 0.000 2.563 369 D HA 0.449 5.088 4.640 -0.002 0.000 0.222 369 D C 1.113 177.397 176.300 -0.026 0.000 1.145 369 D CA 0.292 54.307 54.000 0.026 0.000 1.001 369 D CB 0.108 40.952 40.800 0.074 0.000 1.049 369 D HN 0.372 nan 8.370 nan 0.000 0.515 370 A N 3.314 126.123 122.820 -0.019 0.000 1.917 370 A HA -0.203 4.115 4.320 -0.002 0.000 0.219 370 A C 2.086 179.634 177.584 -0.060 0.000 1.182 370 A CA 1.115 53.138 52.037 -0.024 0.000 0.633 370 A CB -0.560 18.433 19.000 -0.012 0.000 0.819 370 A HN 0.590 nan 8.150 nan 0.000 0.448 371 L N -1.344 119.828 121.223 -0.086 0.000 2.012 371 L HA -0.184 4.155 4.340 -0.002 0.000 0.210 371 L C 2.448 179.208 176.870 -0.183 0.000 1.073 371 L CA 1.881 56.657 54.840 -0.107 0.000 0.748 371 L CB -0.211 41.789 42.059 -0.098 0.000 0.891 371 L HN 0.296 nan 8.230 nan 0.000 0.431 372 M N -0.913 118.482 119.600 -0.342 0.000 2.394 372 M HA -0.030 4.449 4.480 -0.002 0.000 0.264 372 M C 2.338 178.330 176.300 -0.514 0.000 1.073 372 M CA 1.353 56.266 55.300 -0.645 0.000 1.111 372 M CB -1.411 30.334 32.600 -1.424 0.000 1.401 372 M HN 0.453 nan 8.290 nan 0.000 0.448 373 A N -0.617 122.059 122.820 -0.240 0.000 1.873 373 A HA -0.134 4.185 4.320 -0.002 0.000 0.215 373 A C 2.382 179.988 177.584 0.037 0.000 1.186 373 A CA 2.245 54.299 52.037 0.028 0.000 0.616 373 A CB -1.095 17.948 19.000 0.072 0.000 0.823 373 A HN 0.404 nan 8.150 nan 0.000 0.442 374 T N -0.940 113.617 114.554 0.004 0.000 2.821 374 T HA -0.115 4.234 4.350 -0.002 0.000 0.267 374 T C 1.912 176.639 174.700 0.045 0.000 1.046 374 T CA 1.788 63.918 62.100 0.049 0.000 1.139 374 T CB -0.209 68.680 68.868 0.035 0.000 0.871 374 T HN 0.590 nan 8.240 nan 0.000 0.454 375 E N 0.443 120.632 120.200 -0.020 0.000 2.150 375 E HA -0.061 4.288 4.350 -0.002 0.000 0.193 375 E C 2.123 178.737 176.600 0.023 0.000 0.985 375 E CA 1.441 57.827 56.400 -0.023 0.000 0.814 375 E CB -0.606 29.047 29.700 -0.077 0.000 0.752 375 E HN 0.381 nan 8.360 nan 0.000 0.466 376 T N 0.762 115.349 114.554 0.054 0.000 2.821 376 T HA -0.054 4.294 4.350 -0.002 0.000 0.267 376 T C 1.714 176.499 174.700 0.143 0.000 1.046 376 T CA 1.172 63.346 62.100 0.123 0.000 1.139 376 T CB -0.148 68.847 68.868 0.212 0.000 0.871 376 T HN 0.143 nan 8.240 nan 0.000 0.454 377 L N 0.321 121.649 121.223 0.176 0.000 2.072 377 L HA -0.031 4.308 4.340 -0.002 0.000 0.205 377 L C 2.733 179.737 176.870 0.223 0.000 1.079 377 L CA 0.936 55.954 54.840 0.296 0.000 0.752 377 L CB -0.384 41.899 42.059 0.374 0.000 0.906 377 L HN 0.063 nan 8.230 nan 0.000 0.436 378 K N 0.512 120.992 120.400 0.134 0.000 2.097 378 K HA -0.135 4.183 4.320 -0.002 0.000 0.206 378 K C 2.113 178.714 176.600 0.001 0.000 1.049 378 K CA 1.209 57.523 56.287 0.044 0.000 0.933 378 K CB -0.302 32.191 32.500 -0.012 0.000 0.717 378 K HN 0.311 nan 8.250 nan 0.000 0.442 379 R N 0.193 120.702 120.500 0.015 0.000 2.120 379 R HA -0.080 4.258 4.340 -0.002 0.000 0.234 379 R C 2.257 178.542 176.300 -0.024 0.000 1.123 379 R CA 1.271 57.365 56.100 -0.010 0.000 0.975 379 R CB -0.249 30.058 30.300 0.012 0.000 0.866 379 R HN 0.169 nan 8.270 nan 0.000 0.446 380 A N 0.111 122.939 122.820 0.014 0.000 1.874 380 A HA -0.162 4.157 4.320 -0.002 0.000 0.214 380 A C 1.924 179.441 177.584 -0.112 0.000 1.189 380 A CA 0.783 52.829 52.037 0.015 0.000 0.615 380 A CB -0.654 18.452 19.000 0.177 0.000 0.830 380 A HN 0.395 nan 8.150 nan 0.000 0.443 381 Y N 0.901 120.928 120.300 -0.456 0.000 2.224 381 Y HA -0.150 4.399 4.550 -0.002 0.000 0.289 381 Y C 2.341 178.037 175.900 -0.341 0.000 1.146 381 Y CA 1.828 59.518 58.100 -0.684 0.000 1.182 381 Y CB -0.228 37.658 38.460 -0.956 0.000 0.983 381 Y HN 0.229 nan 8.280 nan 0.000 0.524 382 R N -0.322 119.968 120.500 -0.350 0.000 2.237 382 R HA -0.025 4.314 4.340 -0.002 0.000 0.219 382 R C 0.392 176.515 176.300 -0.295 0.000 1.080 382 R CA 0.958 56.848 56.100 -0.350 0.000 0.995 382 R CB -0.576 29.613 30.300 -0.186 0.000 0.875 382 R HN 0.169 nan 8.270 nan 0.000 0.462 383 T N 1.655 116.064 114.554 -0.242 0.000 2.853 383 T HA -0.031 4.317 4.350 -0.002 0.000 0.298 383 T C -0.168 174.414 174.700 -0.197 0.000 0.978 383 T CA -0.085 61.906 62.100 -0.181 0.000 1.152 383 T CB 0.901 69.689 68.868 -0.134 0.000 0.914 383 T HN 0.006 nan 8.240 nan 0.000 0.539 384 D N 3.321 123.625 120.400 -0.161 0.000 2.374 384 D HA 0.108 4.747 4.640 -0.002 0.000 0.240 384 D C 1.056 177.290 176.300 -0.110 0.000 1.229 384 D CA -0.729 53.187 54.000 -0.141 0.000 0.895 384 D CB 0.393 41.125 40.800 -0.114 0.000 1.046 384 D HN 0.335 nan 8.370 nan 0.000 0.498 385 V N 1.646 121.496 119.914 -0.108 0.000 3.577 385 V HA 0.153 4.272 4.120 -0.002 0.000 0.294 385 V C 1.648 177.713 176.094 -0.048 0.000 1.317 385 V CA 0.009 62.260 62.300 -0.081 0.000 1.169 385 V CB 0.005 31.774 31.823 -0.091 0.000 1.011 385 V HN 0.300 nan 8.190 nan 0.000 0.426 386 E N 2.646 122.818 120.200 -0.046 0.000 2.097 386 E HA -0.114 4.234 4.350 -0.002 0.000 0.196 386 E C -0.182 176.426 176.600 0.013 0.000 1.000 386 E CA 2.346 58.732 56.400 -0.023 0.000 0.804 386 E CB -1.444 28.239 29.700 -0.028 0.000 0.740 386 E HN 0.511 nan 8.360 nan 0.000 0.454 387 P HA -0.119 nan 4.420 nan 0.000 0.216 387 P C 1.240 178.661 177.300 0.201 0.000 1.150 387 P CA 1.317 64.484 63.100 0.112 0.000 0.837 387 P CB -0.033 31.731 31.700 0.107 0.000 0.786 388 I N -1.485 119.173 120.570 0.146 0.000 2.202 388 I HA -0.205 3.964 4.170 -0.002 0.000 0.242 388 I C 2.247 178.422 176.117 0.097 0.000 1.091 388 I CA 1.230 62.637 61.300 0.180 0.000 1.368 388 I CB -0.608 37.432 38.000 0.067 0.000 1.058 388 I HN -0.110 nan 8.210 nan 0.000 0.410 389 L N 0.537 121.785 121.223 0.041 0.000 2.017 389 L HA -0.208 4.131 4.340 -0.002 0.000 0.208 389 L C 2.898 179.779 176.870 0.017 0.000 1.073 389 L CA 1.503 56.354 54.840 0.018 0.000 0.745 389 L CB -0.964 41.092 42.059 -0.006 0.000 0.894 389 L HN 0.240 nan 8.230 nan 0.000 0.432 390 A N 0.169 122.999 122.820 0.016 0.000 1.877 390 A HA -0.253 4.065 4.320 -0.002 0.000 0.216 390 A C 2.210 179.778 177.584 -0.026 0.000 1.186 390 A CA 1.934 53.970 52.037 -0.001 0.000 0.620 390 A CB -0.497 18.504 19.000 0.003 0.000 0.822 390 A HN 0.407 nan 8.150 nan 0.000 0.443 391 E N 0.338 120.512 120.200 -0.042 0.000 2.110 391 E HA -0.050 4.299 4.350 -0.002 0.000 0.193 391 E C 1.959 178.501 176.600 -0.097 0.000 0.988 391 E CA 1.557 57.864 56.400 -0.156 0.000 0.804 391 E CB -0.484 28.970 29.700 -0.410 0.000 0.745 391 E HN 0.458 nan 8.360 nan 0.000 0.458 392 A N 0.792 123.597 122.820 -0.025 0.000 1.902 392 A HA -0.191 4.128 4.320 -0.002 0.000 0.217 392 A C 2.239 179.826 177.584 0.006 0.000 1.181 392 A CA 1.697 53.736 52.037 0.004 0.000 0.623 392 A CB -0.472 18.549 19.000 0.036 0.000 0.818 392 A HN 0.218 nan 8.150 nan 0.000 0.443 393 R N -1.151 119.351 120.500 0.003 0.000 2.075 393 R HA -0.085 4.254 4.340 -0.002 0.000 0.232 393 R C 2.545 178.838 176.300 -0.012 0.000 1.126 393 R CA 1.379 57.482 56.100 0.006 0.000 0.963 393 R CB -0.330 29.971 30.300 0.002 0.000 0.858 393 R HN 0.552 nan 8.270 nan 0.000 0.435 394 R N 1.165 121.644 120.500 -0.034 0.000 2.091 394 R HA -0.127 4.212 4.340 -0.002 0.000 0.238 394 R C 2.056 178.329 176.300 -0.045 0.000 1.136 394 R CA 1.558 57.629 56.100 -0.048 0.000 0.959 394 R CB -0.012 30.244 30.300 -0.073 0.000 0.856 394 R HN 0.156 nan 8.270 nan 0.000 0.437 395 R N -0.680 119.792 120.500 -0.047 0.000 2.189 395 R HA -0.037 4.302 4.340 -0.002 0.000 0.218 395 R C 1.486 177.782 176.300 -0.006 0.000 1.074 395 R CA 1.573 57.652 56.100 -0.034 0.000 0.991 395 R CB 0.105 30.382 30.300 -0.039 0.000 0.883 395 R HN 0.366 nan 8.270 nan 0.000 0.457 396 T N -3.924 110.634 114.554 0.007 0.000 3.134 396 T HA 0.303 4.651 4.350 -0.002 0.000 0.260 396 T C 1.117 175.829 174.700 0.021 0.000 1.027 396 T CA 0.253 62.370 62.100 0.029 0.000 0.913 396 T CB 1.203 70.108 68.868 0.062 0.000 1.046 396 T HN 0.311 nan 8.240 nan 0.000 0.553 397 G N 0.084 108.884 108.800 -0.000 0.000 2.159 397 G HA2 -0.015 3.943 3.960 -0.002 0.000 0.227 397 G HA3 -0.015 3.943 3.960 -0.002 0.000 0.227 397 G C 0.418 175.309 174.900 -0.016 0.000 0.986 397 G CA -0.292 44.801 45.100 -0.012 0.000 0.651 397 G HN 0.987 nan 8.290 nan 0.000 0.523 398 G N -0.453 108.342 108.800 -0.008 0.000 2.568 398 G HA2 0.833 4.792 3.960 -0.002 0.000 0.293 398 G HA3 0.833 4.792 3.960 -0.002 0.000 0.293 398 G C 0.189 175.078 174.900 -0.018 0.000 1.347 398 G CA 0.209 45.304 45.100 -0.008 0.000 1.039 398 G HN 1.496 nan 8.290 nan 0.000 0.523 399 A N -1.153 121.659 122.820 -0.013 0.000 2.305 399 A HA 0.551 4.869 4.320 -0.002 0.000 0.322 399 A C 1.202 178.779 177.584 -0.012 0.000 1.187 399 A CA -0.498 51.532 52.037 -0.013 0.000 0.825 399 A CB 1.511 20.509 19.000 -0.003 0.000 1.164 399 A HN 0.672 nan 8.150 nan 0.000 0.498 400 V N 1.355 121.259 119.914 -0.016 0.000 2.332 400 V HA -0.119 4.000 4.120 -0.002 0.000 0.248 400 V C 0.825 176.914 176.094 -0.008 0.000 1.055 400 V CA 2.435 64.726 62.300 -0.016 0.000 1.038 400 V CB -0.324 31.488 31.823 -0.020 0.000 0.651 400 V HN 0.889 nan 8.190 nan 0.000 0.450 401 D N -1.599 118.800 120.400 -0.003 0.000 2.408 401 D HA 0.247 4.886 4.640 -0.002 0.000 0.261 401 D C -1.973 174.333 176.300 0.011 0.000 1.190 401 D CA -2.064 51.938 54.000 0.003 0.000 0.910 401 D CB 1.985 42.788 40.800 0.005 0.000 1.097 401 D HN 0.042 nan 8.370 nan 0.000 0.522 402 P HA -0.175 nan 4.420 nan 0.000 0.213 402 P C 1.651 178.976 177.300 0.041 0.000 1.170 402 P CA 0.742 63.848 63.100 0.010 0.000 0.902 402 P CB 0.493 32.183 31.700 -0.017 0.000 0.789 403 V N -0.199 119.731 119.914 0.028 0.000 2.343 403 V HA -0.246 3.873 4.120 -0.002 0.000 0.247 403 V C 2.447 178.612 176.094 0.119 0.000 1.051 403 V CA 2.191 64.532 62.300 0.069 0.000 1.036 403 V CB -1.766 30.073 31.823 0.028 0.000 0.654 403 V HN 0.103 nan 8.190 nan 0.000 0.451 404 A N -0.231 122.630 122.820 0.068 0.000 1.902 404 A HA -0.230 4.089 4.320 -0.002 0.000 0.217 404 A C 2.402 180.022 177.584 0.059 0.000 1.181 404 A CA 2.551 54.621 52.037 0.055 0.000 0.623 404 A CB -0.947 18.071 19.000 0.029 0.000 0.818 404 A HN 0.503 nan 8.150 nan 0.000 0.443 405 T N -1.655 112.935 114.554 0.061 0.000 2.777 405 T HA -0.142 4.207 4.350 -0.002 0.000 0.266 405 T C 1.785 176.531 174.700 0.077 0.000 1.040 405 T CA 1.550 63.680 62.100 0.050 0.000 1.141 405 T CB -0.426 68.464 68.868 0.036 0.000 0.868 405 T HN 0.583 nan 8.240 nan 0.000 0.444 406 Y N 2.287 122.581 120.300 -0.010 0.000 2.165 406 Y HA -0.154 4.395 4.550 -0.002 0.000 0.286 406 Y C 2.451 178.370 175.900 0.032 0.000 1.155 406 Y CA 1.331 59.430 58.100 -0.002 0.000 1.164 406 Y CB -0.162 38.284 38.460 -0.023 0.000 0.978 406 Y HN 0.008 nan 8.280 nan 0.000 0.513 407 R N -0.155 120.367 120.500 0.037 0.000 2.092 407 R HA -0.081 4.257 4.340 -0.002 0.000 0.231 407 R C 2.505 178.761 176.300 -0.072 0.000 1.119 407 R CA 1.032 57.102 56.100 -0.050 0.000 0.970 407 R CB -0.606 29.728 30.300 0.056 0.000 0.864 407 R HN 0.439 nan 8.270 nan 0.000 0.440 408 A N 1.166 123.967 122.820 -0.031 0.000 1.969 408 A HA -0.164 4.154 4.320 -0.002 0.000 0.218 408 A C 2.194 179.752 177.584 -0.044 0.000 1.169 408 A CA 1.778 53.798 52.037 -0.028 0.000 0.635 408 A CB -0.450 18.544 19.000 -0.010 0.000 0.810 408 A HN 0.429 nan 8.150 nan 0.000 0.445 409 S N -1.277 114.386 115.700 -0.061 0.000 2.447 409 S HA 0.252 4.721 4.470 -0.002 0.000 0.233 409 S C 1.573 176.135 174.600 -0.063 0.000 1.006 409 S CA 1.273 59.445 58.200 -0.046 0.000 0.957 409 S CB -0.768 62.417 63.200 -0.024 0.000 0.773 409 S HN 1.989 nan 8.310 nan 0.000 0.507 410 G N 0.358 109.083 108.800 -0.125 0.000 2.176 410 G HA2 -0.375 3.583 3.960 -0.002 0.000 0.252 410 G HA3 -0.375 3.583 3.960 -0.002 0.000 0.252 410 G C 0.177 175.003 174.900 -0.123 0.000 1.024 410 G CA 0.472 45.500 45.100 -0.119 0.000 0.755 410 G HN 0.646 nan 8.290 nan 0.000 0.507 411 Y N 0.697 120.810 120.300 -0.312 0.000 2.128 411 Y HA -0.176 4.373 4.550 -0.002 0.000 0.284 411 Y C 2.805 178.618 175.900 -0.143 0.000 1.154 411 Y CA 2.686 60.654 58.100 -0.220 0.000 1.149 411 Y CB -0.142 38.176 38.460 -0.237 0.000 0.976 411 Y HN 0.331 nan 8.280 nan 0.000 0.505 412 R N 1.026 121.479 120.500 -0.079 0.000 2.083 412 R HA -0.167 4.172 4.340 -0.002 0.000 0.237 412 R C 2.250 178.505 176.300 -0.075 0.000 1.137 412 R CA 1.861 57.969 56.100 0.013 0.000 0.951 412 R CB -1.248 29.108 30.300 0.093 0.000 0.851 412 R HN 0.421 nan 8.270 nan 0.000 0.434 413 A N 0.710 123.477 122.820 -0.088 0.000 1.972 413 A HA -0.156 4.163 4.320 -0.002 0.000 0.219 413 A C 2.268 179.787 177.584 -0.108 0.000 1.169 413 A CA 1.567 53.560 52.037 -0.074 0.000 0.635 413 A CB -0.639 18.324 19.000 -0.061 0.000 0.810 413 A HN 0.446 nan 8.150 nan 0.000 0.446 414 R N 0.281 120.677 120.500 -0.173 0.000 2.070 414 R HA -0.122 4.217 4.340 -0.002 0.000 0.233 414 R C 2.018 178.183 176.300 -0.225 0.000 1.137 414 R CA 2.259 58.238 56.100 -0.202 0.000 0.945 414 R CB -0.586 29.555 30.300 -0.264 0.000 0.845 414 R HN 0.481 nan 8.270 nan 0.000 0.430 415 V N -1.423 118.291 119.914 -0.334 0.000 2.667 415 V HA 0.053 4.171 4.120 -0.002 0.000 0.252 415 V C 2.345 178.378 176.094 -0.103 0.000 1.065 415 V CA 1.446 63.605 62.300 -0.235 0.000 1.083 415 V CB -0.908 30.757 31.823 -0.262 0.000 0.692 415 V HN 0.378 nan 8.190 nan 0.000 0.468 416 A N 0.741 123.512 122.820 -0.083 0.000 1.969 416 A HA 0.174 4.493 4.320 -0.002 0.000 0.218 416 A C 2.401 179.966 177.584 -0.031 0.000 1.169 416 A CA 1.922 53.939 52.037 -0.034 0.000 0.635 416 A CB -0.772 18.216 19.000 -0.020 0.000 0.810 416 A HN 0.884 nan 8.150 nan 0.000 0.445 417 A N -0.370 122.422 122.820 -0.048 0.000 2.016 417 A HA -0.010 4.308 4.320 -0.002 0.000 0.217 417 A C 1.823 179.389 177.584 -0.031 0.000 1.162 417 A CA 1.279 53.294 52.037 -0.035 0.000 0.662 417 A CB -0.266 18.709 19.000 -0.041 0.000 0.812 417 A HN 0.608 nan 8.150 nan 0.000 0.450 418 E N -0.532 119.643 120.200 -0.042 0.000 2.250 418 E HA 0.016 4.365 4.350 -0.002 0.000 0.192 418 E C 0.184 176.778 176.600 -0.011 0.000 0.986 418 E CA 0.246 56.629 56.400 -0.029 0.000 0.849 418 E CB 0.160 29.835 29.700 -0.042 0.000 0.797 418 E HN 0.452 nan 8.360 nan 0.000 0.482 419 R N 1.895 122.390 120.500 -0.009 0.000 2.445 419 R HA 0.292 4.631 4.340 -0.002 0.000 0.308 419 R C -2.505 173.801 176.300 0.010 0.000 0.961 419 R CA -1.976 54.129 56.100 0.009 0.000 0.862 419 R CB 1.227 31.538 30.300 0.018 0.000 1.144 419 R HN -0.054 nan 8.270 nan 0.000 0.447 420 P HA 0.149 nan 4.420 nan 0.000 0.287 420 P C -0.536 176.776 177.300 0.019 0.000 1.281 420 P CA -0.231 62.878 63.100 0.015 0.000 0.781 420 P CB 1.458 33.167 31.700 0.015 0.000 0.903 421 A N 0.000 122.832 122.820 0.019 0.000 2.254 421 A HA 0.000 4.319 4.320 -0.002 0.000 0.244 421 A CA 0.000 52.051 52.037 0.024 0.000 0.836 421 A CB 0.000 19.016 19.000 0.026 0.000 0.831 421 A HN 0.000 nan 8.150 nan 0.000 0.486