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 3m0x_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 HMIDQLHNVT DPIESLINSA NEIRRAYAQA DATA SEQUENCE LLVDRAALSG YQEDNDALMA TETLKRAYRT DVEPILAEAR RRTGGAVDPV DATA SEQUENCE ATYRASGYRA RVAAERPASV A 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 0.000 175.821 175.800 0.034 0.000 0.967 4 F CA 0.000 58.008 58.000 0.014 0.000 1.383 4 F CB 0.000 39.005 39.000 0.009 0.000 1.145 5 R N 1.205 121.790 120.500 0.142 0.000 2.115 5 R HA 0.135 4.489 4.340 0.023 0.000 0.230 5 R C 0.399 176.808 176.300 0.182 0.000 1.111 5 R CA 0.985 57.177 56.100 0.154 0.000 0.976 5 R CB 0.187 30.506 30.300 0.032 0.000 0.870 5 R HN 0.297 nan 8.270 nan 0.000 0.445 6 I N 1.052 121.707 120.570 0.142 0.000 2.378 6 I HA 0.254 4.438 4.170 0.023 0.000 0.291 6 I C 0.155 176.363 176.117 0.151 0.000 0.992 6 I CA -1.738 59.640 61.300 0.130 0.000 1.154 6 I CB 1.160 39.206 38.000 0.076 0.000 1.315 6 I HN -0.079 nan 8.210 nan 0.000 0.448 7 A N 6.293 129.170 122.820 0.095 0.000 2.546 7 A HA 0.038 4.372 4.320 0.023 0.000 0.243 7 A C 1.290 178.876 177.584 0.004 0.000 1.063 7 A CA 0.143 52.200 52.037 0.034 0.000 0.757 7 A CB 0.103 19.110 19.000 0.011 0.000 0.991 7 A HN 0.828 nan 8.150 nan 0.000 0.503 8 Q N 1.517 121.262 119.800 -0.092 0.000 2.135 8 Q HA -0.255 4.099 4.340 0.023 0.000 0.204 8 Q C 1.464 177.428 176.000 -0.060 0.000 0.981 8 Q CA 1.995 57.736 55.803 -0.103 0.000 0.856 8 Q CB -0.250 28.316 28.738 -0.287 0.000 0.902 8 Q HN 1.081 nan 8.270 nan 0.000 0.425 9 D N -0.096 120.263 120.400 -0.068 0.000 2.182 9 D HA -0.158 4.496 4.640 0.023 0.000 0.201 9 D C 1.678 177.965 176.300 -0.022 0.000 0.986 9 D CA 1.180 55.154 54.000 -0.044 0.000 0.847 9 D CB -0.162 40.612 40.800 -0.043 0.000 0.942 9 D HN 0.029 nan 8.370 nan 0.000 0.467 10 V N 0.259 120.167 119.914 -0.011 0.000 2.323 10 V HA -0.174 3.960 4.120 0.023 0.000 0.244 10 V C 2.671 178.769 176.094 0.008 0.000 1.041 10 V CA 1.176 63.477 62.300 0.001 0.000 1.025 10 V CB -0.210 31.620 31.823 0.011 0.000 0.656 10 V HN 0.232 nan 8.190 nan 0.000 0.451 11 V N 0.541 120.465 119.914 0.017 0.000 2.343 11 V HA -0.248 3.886 4.120 0.023 0.000 0.247 11 V C 2.707 178.808 176.094 0.010 0.000 1.051 11 V CA 2.009 64.324 62.300 0.024 0.000 1.036 11 V CB -1.143 30.707 31.823 0.046 0.000 0.654 11 V HN 0.548 nan 8.190 nan 0.000 0.451 12 A N 0.071 122.890 122.820 -0.001 0.000 1.898 12 A HA -0.236 4.098 4.320 0.023 0.000 0.216 12 A C 2.431 180.010 177.584 -0.008 0.000 1.181 12 A CA 1.970 54.002 52.037 -0.008 0.000 0.620 12 A CB -0.541 18.448 19.000 -0.019 0.000 0.819 12 A HN 0.486 nan 8.150 nan 0.000 0.442 13 R N -0.521 119.975 120.500 -0.008 0.000 2.075 13 R HA -0.119 4.235 4.340 0.023 0.000 0.232 13 R C 1.546 177.844 176.300 -0.004 0.000 1.126 13 R CA 1.524 57.620 56.100 -0.007 0.000 0.963 13 R CB -0.144 30.151 30.300 -0.008 0.000 0.858 13 R HN 0.387 nan 8.270 nan 0.000 0.435 14 E N 0.203 120.403 120.200 0.000 0.000 2.358 14 E HA -0.087 4.277 4.350 0.023 0.000 0.195 14 E C 1.243 177.844 176.600 0.001 0.000 1.010 14 E CA 0.744 57.146 56.400 0.003 0.000 0.856 14 E CB -0.167 29.539 29.700 0.010 0.000 0.795 14 E HN 0.528 nan 8.360 nan 0.000 0.504 15 N N 0.629 119.328 118.700 -0.001 0.000 2.220 15 N HA -0.098 4.656 4.740 0.023 0.000 0.182 15 N C 1.170 176.673 175.510 -0.011 0.000 1.023 15 N CA 0.677 53.723 53.050 -0.006 0.000 0.856 15 N CB 0.180 38.663 38.487 -0.007 0.000 0.997 15 N HN 0.030 nan 8.380 nan 0.000 0.429 16 D N 0.965 121.359 120.400 -0.010 0.000 2.144 16 D HA -0.166 4.488 4.640 0.023 0.000 0.199 16 D C 1.785 178.079 176.300 -0.009 0.000 0.984 16 D CA 0.773 54.766 54.000 -0.011 0.000 0.834 16 D CB -0.204 40.590 40.800 -0.011 0.000 0.955 16 D HN 0.220 nan 8.370 nan 0.000 0.465 17 R N 0.751 121.247 120.500 -0.007 0.000 2.159 17 R HA -0.056 4.298 4.340 0.023 0.000 0.237 17 R C 1.317 177.613 176.300 -0.006 0.000 1.131 17 R CA 1.036 57.132 56.100 -0.006 0.000 0.982 17 R CB 0.177 30.474 30.300 -0.003 0.000 0.868 17 R HN 0.103 nan 8.270 nan 0.000 0.453 18 R N -1.231 119.266 120.500 -0.006 0.000 2.472 18 R HA 0.238 4.592 4.340 0.023 0.000 0.279 18 R C 1.554 177.848 176.300 -0.010 0.000 0.953 18 R CA 0.320 56.416 56.100 -0.007 0.000 1.088 18 R CB 0.793 31.090 30.300 -0.005 0.000 1.197 18 R HN 0.108 nan 8.270 nan 0.000 0.536 19 A N 0.857 123.669 122.820 -0.013 0.000 1.902 19 A HA -0.185 4.149 4.320 0.023 0.000 0.217 19 A C 2.140 179.716 177.584 -0.013 0.000 1.181 19 A CA 1.959 53.985 52.037 -0.019 0.000 0.623 19 A CB -0.407 18.580 19.000 -0.021 0.000 0.818 19 A HN 0.265 nan 8.150 nan 0.000 0.443 20 S N -0.374 115.321 115.700 -0.008 0.000 2.348 20 S HA -0.040 4.444 4.470 0.023 0.000 0.221 20 S C 2.226 176.828 174.600 0.002 0.000 1.033 20 S CA 1.650 59.849 58.200 -0.003 0.000 1.010 20 S CB -0.531 62.667 63.200 -0.003 0.000 0.891 20 S HN 0.841 nan 8.310 nan 0.000 0.442 21 A N 1.378 124.198 122.820 0.001 0.000 1.933 21 A HA -0.011 4.323 4.320 0.023 0.000 0.218 21 A C 2.164 179.755 177.584 0.012 0.000 1.175 21 A CA 1.681 53.720 52.037 0.004 0.000 0.628 21 A CB -0.921 18.079 19.000 0.000 0.000 0.814 21 A HN 0.579 nan 8.150 nan 0.000 0.444 22 L N 0.128 121.357 121.223 0.009 0.000 2.046 22 L HA -0.148 4.206 4.340 0.023 0.000 0.208 22 L C 2.272 179.170 176.870 0.046 0.000 1.077 22 L CA 2.670 57.521 54.840 0.019 0.000 0.747 22 L CB -0.611 41.442 42.059 -0.010 0.000 0.896 22 L HN 0.489 nan 8.230 nan 0.000 0.432 23 K N -0.895 119.521 120.400 0.026 0.000 2.057 23 K HA -0.189 4.145 4.320 0.023 0.000 0.207 23 K C 1.913 178.558 176.600 0.076 0.000 1.049 23 K CA 1.520 57.836 56.287 0.048 0.000 0.931 23 K CB -0.053 32.458 32.500 0.019 0.000 0.714 23 K HN 0.335 nan 8.250 nan 0.000 0.440 24 E N 1.259 121.485 120.200 0.044 0.000 2.051 24 E HA -0.184 4.180 4.350 0.023 0.000 0.192 24 E C 1.799 178.420 176.600 0.036 0.000 0.991 24 E CA 1.225 57.644 56.400 0.032 0.000 0.799 24 E CB -0.298 29.410 29.700 0.014 0.000 0.748 24 E HN 0.441 nan 8.360 nan 0.000 0.449 25 D N -0.185 120.241 120.400 0.043 0.000 2.144 25 D HA -0.144 4.510 4.640 0.023 0.000 0.200 25 D C 1.922 178.251 176.300 0.049 0.000 0.978 25 D CA 0.706 54.725 54.000 0.032 0.000 0.833 25 D CB -0.367 40.450 40.800 0.028 0.000 0.961 25 D HN 0.202 nan 8.370 nan 0.000 0.470 26 Y N 2.007 122.290 120.300 -0.029 0.000 2.200 26 Y HA -0.136 4.428 4.550 0.023 0.000 0.290 26 Y C 2.116 178.000 175.900 -0.027 0.000 1.137 26 Y CA 1.469 59.551 58.100 -0.029 0.000 1.163 26 Y CB 0.117 38.562 38.460 -0.025 0.000 0.988 26 Y HN -0.039 nan 8.280 nan 0.000 0.518 27 E N -0.356 119.889 120.200 0.075 0.000 2.072 27 E HA -0.168 4.196 4.350 0.023 0.000 0.191 27 E C 2.368 178.931 176.600 -0.062 0.000 0.985 27 E CA 0.833 57.235 56.400 0.003 0.000 0.801 27 E CB -0.297 29.428 29.700 0.043 0.000 0.750 27 E HN 0.533 nan 8.360 nan 0.000 0.452 28 A N 1.621 124.413 122.820 -0.048 0.000 1.877 28 A HA -0.173 4.161 4.320 0.023 0.000 0.216 28 A C 2.204 179.730 177.584 -0.097 0.000 1.186 28 A CA 1.112 53.113 52.037 -0.059 0.000 0.620 28 A CB -0.560 18.414 19.000 -0.043 0.000 0.822 28 A HN 0.220 nan 8.150 nan 0.000 0.443 29 L N 0.228 121.371 121.223 -0.134 0.000 2.083 29 L HA -0.004 4.350 4.340 0.023 0.000 0.209 29 L C 2.355 179.096 176.870 -0.216 0.000 1.083 29 L CA 2.309 57.044 54.840 -0.174 0.000 0.752 29 L CB -1.157 40.777 42.059 -0.207 0.000 0.899 29 L HN 0.297 nan 8.230 nan 0.000 0.433 30 G N -1.092 107.536 108.800 -0.287 0.000 2.422 30 G HA2 -0.237 3.737 3.960 0.023 0.000 0.218 30 G HA3 -0.237 3.737 3.960 0.023 0.000 0.218 30 G C 1.571 176.385 174.900 -0.144 0.000 1.146 30 G CA 0.791 45.734 45.100 -0.261 0.000 0.769 30 G HN 0.634 nan 8.290 nan 0.000 0.547 31 A N 0.937 123.692 122.820 -0.110 0.000 1.897 31 A HA -0.060 4.274 4.320 0.023 0.000 0.215 31 A C 2.206 179.748 177.584 -0.070 0.000 1.181 31 A CA 1.756 53.749 52.037 -0.073 0.000 0.620 31 A CB -0.515 18.451 19.000 -0.055 0.000 0.821 31 A HN 0.427 nan 8.150 nan 0.000 0.443 32 N N 0.456 119.108 118.700 -0.081 0.000 2.142 32 N HA -0.100 4.654 4.740 0.023 0.000 0.186 32 N C 1.735 177.201 175.510 -0.073 0.000 1.023 32 N CA 1.506 54.512 53.050 -0.072 0.000 0.852 32 N CB -0.248 38.192 38.487 -0.078 0.000 0.998 32 N HN 0.491 nan 8.380 nan 0.000 0.424 33 L N 0.754 121.922 121.223 -0.092 0.000 2.093 33 L HA -0.073 4.281 4.340 0.023 0.000 0.208 33 L C 2.711 179.541 176.870 -0.067 0.000 1.085 33 L CA 1.024 55.813 54.840 -0.085 0.000 0.755 33 L CB -0.525 41.468 42.059 -0.110 0.000 0.904 33 L HN 0.166 nan 8.230 nan 0.000 0.435 34 A N 0.328 123.108 122.820 -0.068 0.000 1.877 34 A HA -0.213 4.121 4.320 0.023 0.000 0.216 34 A C 2.347 179.908 177.584 -0.039 0.000 1.186 34 A CA 1.447 53.454 52.037 -0.050 0.000 0.620 34 A CB -0.492 18.479 19.000 -0.048 0.000 0.822 34 A HN 0.323 nan 8.150 nan 0.000 0.443 35 R N -0.877 119.599 120.500 -0.040 0.000 2.241 35 R HA -0.046 4.308 4.340 0.023 0.000 0.224 35 R C 1.575 177.859 176.300 -0.027 0.000 1.101 35 R CA 1.211 57.292 56.100 -0.031 0.000 0.995 35 R CB -0.162 30.119 30.300 -0.032 0.000 0.870 35 R HN 0.454 nan 8.270 nan 0.000 0.463 36 R N -0.672 119.809 120.500 -0.032 0.000 2.359 36 R HA 0.116 4.470 4.340 0.023 0.000 0.231 36 R C 0.736 177.022 176.300 -0.024 0.000 0.913 36 R CA 0.464 56.549 56.100 -0.026 0.000 1.075 36 R CB 0.893 31.175 30.300 -0.030 0.000 1.087 36 R HN 0.292 nan 8.270 nan 0.000 0.515 37 G N 0.627 109.411 108.800 -0.026 0.000 2.147 37 G HA2 -0.237 3.737 3.960 0.023 0.000 0.244 37 G HA3 -0.237 3.737 3.960 0.023 0.000 0.244 37 G C -0.096 174.788 174.900 -0.027 0.000 1.005 37 G CA 0.071 45.157 45.100 -0.023 0.000 0.713 37 G HN 0.147 nan 8.290 nan 0.000 0.515 38 V N 0.215 120.107 119.914 -0.036 0.000 2.555 38 V HA 0.590 4.724 4.120 0.023 0.000 0.302 38 V C -0.333 175.732 176.094 -0.049 0.000 1.038 38 V CA -0.631 61.644 62.300 -0.042 0.000 0.887 38 V CB 2.044 33.837 31.823 -0.050 0.000 0.991 38 V HN 0.323 nan 8.190 nan 0.000 0.434 39 D N 3.002 123.377 120.400 -0.042 0.000 2.396 39 D HA 0.233 4.887 4.640 0.023 0.000 0.225 39 D C 0.928 177.198 176.300 -0.050 0.000 1.121 39 D CA -0.225 53.751 54.000 -0.040 0.000 0.853 39 D CB 1.151 41.939 40.800 -0.020 0.000 1.043 39 D HN 0.522 nan 8.370 nan 0.000 0.500 40 I N 3.252 123.771 120.570 -0.085 0.000 2.315 40 I HA -0.237 3.947 4.170 0.023 0.000 0.251 40 I C 1.430 177.535 176.117 -0.020 0.000 1.125 40 I CA 1.194 62.425 61.300 -0.116 0.000 1.392 40 I CB 0.311 38.136 38.000 -0.291 0.000 1.065 40 I HN 0.404 nan 8.210 nan 0.000 0.424 41 E N 1.045 121.258 120.200 0.023 0.000 2.118 41 E HA -0.229 4.135 4.350 0.023 0.000 0.195 41 E C 2.220 178.849 176.600 0.048 0.000 0.992 41 E CA 1.404 57.850 56.400 0.077 0.000 0.804 41 E CB -0.406 29.332 29.700 0.064 0.000 0.741 41 E HN 0.674 nan 8.360 nan 0.000 0.458 42 A N 0.852 123.682 122.820 0.017 0.000 1.898 42 A HA -0.120 4.214 4.320 0.023 0.000 0.216 42 A C 2.621 180.206 177.584 0.001 0.000 1.181 42 A CA 1.425 53.467 52.037 0.009 0.000 0.620 42 A CB -0.596 18.402 19.000 -0.003 0.000 0.819 42 A HN 0.137 nan 8.150 nan 0.000 0.442 43 V N -0.253 119.650 119.914 -0.018 0.000 2.261 43 V HA -0.237 3.897 4.120 0.023 0.000 0.246 43 V C 2.719 178.810 176.094 -0.005 0.000 1.047 43 V CA 2.500 64.773 62.300 -0.044 0.000 1.015 43 V CB -1.528 30.250 31.823 -0.074 0.000 0.642 43 V HN 0.578 nan 8.190 nan 0.000 0.446 44 T N 0.674 115.251 114.554 0.039 0.000 2.665 44 T HA -0.242 4.122 4.350 0.023 0.000 0.268 44 T C 2.083 176.813 174.700 0.050 0.000 1.035 44 T CA 1.863 64.006 62.100 0.071 0.000 1.151 44 T CB -0.560 68.396 68.868 0.147 0.000 0.862 44 T HN 0.587 nan 8.240 nan 0.000 0.438 45 A N 1.574 124.422 122.820 0.046 0.000 1.908 45 A HA -0.180 4.154 4.320 0.023 0.000 0.218 45 A C 2.290 179.899 177.584 0.041 0.000 1.181 45 A CA 1.736 53.796 52.037 0.039 0.000 0.627 45 A CB -0.451 18.571 19.000 0.036 0.000 0.818 45 A HN 0.461 nan 8.150 nan 0.000 0.445 46 K N -0.649 119.783 120.400 0.053 0.000 2.062 46 K HA -0.024 4.310 4.320 0.023 0.000 0.205 46 K C 1.902 178.607 176.600 0.175 0.000 1.051 46 K CA 1.244 57.596 56.287 0.107 0.000 0.941 46 K CB -0.321 32.239 32.500 0.102 0.000 0.719 46 K HN 0.310 nan 8.250 nan 0.000 0.440 47 V N 1.889 121.887 119.914 0.139 0.000 2.332 47 V HA -0.243 3.891 4.120 0.023 0.000 0.248 47 V C 1.881 177.996 176.094 0.036 0.000 1.055 47 V CA 1.763 64.150 62.300 0.144 0.000 1.038 47 V CB -0.432 31.426 31.823 0.058 0.000 0.651 47 V HN 0.345 nan 8.190 nan 0.000 0.450 48 E N -0.261 119.943 120.200 0.007 0.000 2.209 48 E HA -0.196 4.169 4.350 0.023 0.000 0.196 48 E C 1.738 178.238 176.600 -0.167 0.000 0.993 48 E CA 0.772 57.158 56.400 -0.022 0.000 0.819 48 E CB 0.015 29.724 29.700 0.015 0.000 0.745 48 E HN 0.411 nan 8.360 nan 0.000 0.477 49 K N -0.152 120.100 120.400 -0.246 0.000 2.374 49 K HA 0.078 4.413 4.320 0.023 0.000 0.196 49 K C -0.174 175.857 176.600 -0.948 0.000 1.023 49 K CA -0.111 55.844 56.287 -0.553 0.000 1.103 49 K CB 0.027 32.400 32.500 -0.211 0.000 0.848 49 K HN 0.029 nan 8.250 nan 0.000 0.528 50 F N 1.530 120.993 119.950 -0.812 0.000 2.424 50 F HA 0.303 4.844 4.527 0.023 0.000 0.356 50 F C -0.630 174.736 175.800 -0.724 0.000 1.110 50 F CA -0.909 56.619 58.000 -0.786 0.000 1.161 50 F CB 0.292 38.807 39.000 -0.809 0.000 1.115 50 F HN -0.223 nan 8.300 nan 0.000 0.507 51 F N 5.252 124.766 119.950 -0.726 0.000 2.546 51 F HA 0.668 5.209 4.527 0.023 0.000 0.320 51 F C -0.567 174.954 175.800 -0.465 0.000 1.076 51 F CA -1.393 56.358 58.000 -0.415 0.000 0.928 51 F CB 1.648 40.505 39.000 -0.239 0.000 1.189 51 F HN 0.214 nan 8.300 nan 0.000 0.465 52 V N 2.085 122.021 119.914 0.037 0.000 2.638 52 V HA 0.848 4.982 4.120 0.023 0.000 0.306 52 V C -0.676 175.470 176.094 0.086 0.000 1.052 52 V CA -0.819 61.540 62.300 0.099 0.000 0.885 52 V CB 1.519 33.456 31.823 0.190 0.000 0.999 52 V HN 1.029 nan 8.190 nan 0.000 0.424 53 A N 5.385 128.262 122.820 0.096 0.000 2.440 53 A HA 0.575 4.909 4.320 0.023 0.000 0.251 53 A C -0.121 177.458 177.584 -0.008 0.000 1.089 53 A CA 0.235 52.290 52.037 0.031 0.000 0.779 53 A CB 0.937 19.969 19.000 0.053 0.000 1.022 53 A HN 1.534 nan 8.150 nan 0.000 0.492 54 V N 5.058 124.932 119.914 -0.067 0.000 2.481 54 V HA 0.535 4.670 4.120 0.023 0.000 0.286 54 V C -2.210 173.748 176.094 -0.226 0.000 1.042 54 V CA -2.201 60.025 62.300 -0.123 0.000 0.928 54 V CB 1.724 33.479 31.823 -0.113 0.000 0.986 54 V HN 0.845 nan 8.190 nan 0.000 0.462 55 P HA 0.167 nan 4.420 nan 0.000 0.281 55 P C 0.629 177.579 177.300 -0.583 0.000 1.252 55 P CA -0.039 62.517 63.100 -0.907 0.000 0.778 55 P CB 1.523 32.258 31.700 -1.609 0.000 0.895 56 S N 2.661 118.193 115.700 -0.280 0.000 2.399 56 S HA -0.165 4.319 4.470 0.023 0.000 0.231 56 S C 1.405 176.084 174.600 0.131 0.000 1.022 56 S CA 0.596 58.828 58.200 0.054 0.000 0.983 56 S CB -1.308 62.060 63.200 0.280 0.000 0.803 56 S HN 0.708 nan 8.310 nan 0.000 0.480 57 W N 1.469 122.898 121.300 0.215 0.000 3.180 57 W HA 0.631 5.306 4.660 0.024 0.000 0.254 57 W C 1.515 178.095 176.519 0.102 0.000 1.318 57 W CA -0.366 57.068 57.345 0.148 0.000 1.608 57 W CB -0.553 29.057 29.460 0.250 0.000 1.124 57 W HN 0.187 nan 8.180 nan 0.000 0.694 58 G N 1.046 109.722 108.800 -0.207 0.000 2.887 58 G HA2 -0.003 3.971 3.960 0.023 0.000 0.211 58 G HA3 -0.003 3.971 3.960 0.023 0.000 0.211 58 G C 1.130 176.102 174.900 0.119 0.000 1.152 58 G CA 0.727 45.808 45.100 -0.031 0.000 0.769 58 G HN 0.355 nan 8.290 nan 0.000 0.541 59 V N -1.390 118.548 119.914 0.040 0.000 3.306 59 V HA 0.398 4.533 4.120 0.023 0.000 0.264 59 V C 1.291 177.433 176.094 0.080 0.000 1.149 59 V CA 0.323 62.646 62.300 0.038 0.000 1.143 59 V CB -0.547 31.291 31.823 0.024 0.000 0.767 59 V HN 0.193 nan 8.190 nan 0.000 0.476 60 G N 0.018 108.877 108.800 0.099 0.000 2.462 60 G HA2 0.489 4.463 3.960 0.023 0.000 0.319 60 G HA3 0.489 4.463 3.960 0.023 0.000 0.319 60 G C -0.379 174.590 174.900 0.115 0.000 1.171 60 G CA -0.362 44.793 45.100 0.091 0.000 0.920 60 G HN 0.179 nan 8.290 nan 0.000 0.499 61 T N 0.528 115.142 114.554 0.101 0.000 2.870 61 T HA 0.455 4.819 4.350 0.023 0.000 0.300 61 T C 1.021 175.777 174.700 0.093 0.000 0.989 61 T CA 0.455 62.626 62.100 0.119 0.000 1.139 61 T CB 1.080 70.017 68.868 0.116 0.000 0.920 61 T HN 0.709 nan 8.240 nan 0.000 0.537 62 G N 1.175 110.036 108.800 0.102 0.000 2.557 62 G HA2 0.687 4.661 3.960 0.023 0.000 0.292 62 G HA3 0.687 4.661 3.960 0.023 0.000 0.292 62 G C -0.010 174.934 174.900 0.074 0.000 1.237 62 G CA -0.342 44.798 45.100 0.066 0.000 0.978 62 G HN 0.984 nan 8.290 nan 0.000 0.498 63 G N -2.021 106.813 108.800 0.057 0.000 2.649 63 G HA2 0.686 4.660 3.960 0.023 0.000 0.290 63 G HA3 0.686 4.660 3.960 0.023 0.000 0.290 63 G C -0.452 174.491 174.900 0.071 0.000 1.426 63 G CA 0.356 45.496 45.100 0.068 0.000 0.794 63 G HN 1.109 nan 8.290 nan 0.000 0.483 64 T N -2.843 111.769 114.554 0.096 0.000 2.870 64 T HA 0.456 4.820 4.350 0.023 0.000 0.277 64 T C 1.483 176.204 174.700 0.036 0.000 1.000 64 T CA -0.162 62.002 62.100 0.106 0.000 0.982 64 T CB 1.627 70.627 68.868 0.220 0.000 1.249 64 T HN 0.817 nan 8.240 nan 0.000 0.589 65 R N -0.642 119.829 120.500 -0.049 0.000 2.285 65 R HA 0.093 4.447 4.340 0.023 0.000 0.213 65 R C 1.145 177.264 176.300 -0.303 0.000 1.068 65 R CA 1.088 57.068 56.100 -0.200 0.000 1.004 65 R CB -0.694 29.422 30.300 -0.307 0.000 0.873 65 R HN 0.504 nan 8.270 nan 0.000 0.467 66 F N 0.938 120.901 119.950 0.022 0.000 2.317 66 F HA 0.374 4.912 4.527 0.018 0.000 0.293 66 F C 1.141 176.921 175.800 -0.034 0.000 1.085 66 F CA 0.696 58.704 58.000 0.013 0.000 1.390 66 F CB 0.321 39.348 39.000 0.045 0.000 1.077 66 F HN 0.225 nan 8.300 nan 0.000 0.517 67 A N -0.515 122.362 122.820 0.095 0.000 2.549 67 A HA 0.634 4.968 4.320 0.023 0.000 0.291 67 A C -1.236 176.196 177.584 -0.254 0.000 1.034 67 A CA -0.844 51.093 52.037 -0.168 0.000 0.655 67 A CB 0.951 19.735 19.000 -0.360 0.000 1.299 67 A HN 0.053 nan 8.150 nan 0.000 0.427 68 R N 0.140 120.378 120.500 -0.437 0.000 2.561 68 R HA 0.711 5.065 4.340 0.023 0.000 0.297 68 R C -2.077 173.951 176.300 -0.453 0.000 0.969 68 R CA -0.482 55.454 56.100 -0.274 0.000 0.879 68 R CB 0.867 31.091 30.300 -0.127 0.000 1.178 68 R HN 0.569 nan 8.270 nan 0.000 0.445 69 F N 5.710 125.689 119.950 0.048 0.000 2.371 69 F HA 0.332 4.872 4.527 0.023 0.000 0.343 69 F C -1.618 174.208 175.800 0.044 0.000 1.150 69 F CA -2.009 56.017 58.000 0.044 0.000 1.220 69 F CB 1.042 40.070 39.000 0.046 0.000 1.475 69 F HN 0.319 nan 8.300 nan 0.000 0.521 70 P HA 0.100 nan 4.420 nan 0.000 0.265 70 P C 0.412 177.783 177.300 0.117 0.000 1.187 70 P CA 0.230 63.394 63.100 0.107 0.000 0.766 70 P CB 1.310 33.046 31.700 0.061 0.000 0.820 71 G N 1.699 110.561 108.800 0.103 0.000 2.543 71 G HA2 0.519 4.493 3.960 0.023 0.000 0.267 71 G HA3 0.519 4.493 3.960 0.023 0.000 0.267 71 G C -0.293 174.651 174.900 0.073 0.000 1.406 71 G CA -0.346 44.809 45.100 0.092 0.000 1.048 71 G HN 0.674 nan 8.290 nan 0.000 0.548 72 T N -3.617 110.976 114.554 0.065 0.000 2.922 72 T HA 0.466 4.830 4.350 0.023 0.000 0.285 72 T C 1.131 175.858 174.700 0.046 0.000 1.005 72 T CA 0.688 62.816 62.100 0.047 0.000 1.061 72 T CB 1.135 70.023 68.868 0.034 0.000 1.007 72 T HN 2.171 nan 8.240 nan 0.000 0.502 73 G N 1.429 110.246 108.800 0.029 0.000 2.273 73 G HA2 -0.199 3.775 3.960 0.023 0.000 0.280 73 G HA3 -0.199 3.775 3.960 0.023 0.000 0.280 73 G C -0.073 174.856 174.900 0.048 0.000 1.047 73 G CA -0.178 44.935 45.100 0.021 0.000 0.869 73 G HN 0.887 nan 8.290 nan 0.000 0.502 74 E N 1.005 121.236 120.200 0.052 0.000 2.417 74 E HA 0.158 4.522 4.350 0.023 0.000 0.261 74 E C -1.699 174.937 176.600 0.061 0.000 1.000 74 E CA -1.214 55.222 56.400 0.061 0.000 0.919 74 E CB 0.850 30.581 29.700 0.051 0.000 0.955 74 E HN 0.384 nan 8.360 nan 0.000 0.455 75 P HA 0.117 nan 4.420 nan 0.000 0.276 75 P C -0.457 176.885 177.300 0.069 0.000 1.235 75 P CA -0.248 62.901 63.100 0.082 0.000 0.772 75 P CB 0.690 32.451 31.700 0.101 0.000 0.871 76 R N 2.435 122.978 120.500 0.072 0.000 2.288 76 R HA 0.647 5.001 4.340 0.023 0.000 0.326 76 R C 0.692 177.039 176.300 0.078 0.000 0.959 76 R CA -0.311 55.827 56.100 0.062 0.000 0.834 76 R CB 0.769 31.102 30.300 0.056 0.000 1.157 76 R HN 0.906 nan 8.270 nan 0.000 0.470 77 G N 1.651 110.488 108.800 0.063 0.000 2.699 77 G HA2 -0.251 3.723 3.960 0.023 0.000 0.686 77 G HA3 -0.251 3.723 3.960 0.023 0.000 0.686 77 G C 0.414 175.331 174.900 0.028 0.000 1.301 77 G CA -0.321 44.810 45.100 0.051 0.000 0.816 77 G HN 0.491 nan 8.290 nan 0.000 0.595 78 I N 0.251 120.773 120.570 -0.079 0.000 2.361 78 I HA 0.081 4.265 4.170 0.023 0.000 0.251 78 I C 2.419 178.475 176.117 -0.101 0.000 1.133 78 I CA 1.705 62.936 61.300 -0.116 0.000 1.413 78 I CB -0.463 37.402 38.000 -0.225 0.000 1.073 78 I HN 0.508 nan 8.210 nan 0.000 0.424 79 F N 0.743 120.760 119.950 0.113 0.000 2.146 79 F HA -0.161 4.380 4.527 0.024 0.000 0.298 79 F C 2.343 178.201 175.800 0.097 0.000 1.096 79 F CA 1.395 59.456 58.000 0.102 0.000 1.275 79 F CB -1.194 37.856 39.000 0.084 0.000 1.008 79 F HN 0.108 nan 8.300 nan 0.000 0.480 80 D N 0.286 120.835 120.400 0.248 0.000 2.117 80 D HA -0.124 4.530 4.640 0.023 0.000 0.198 80 D C 2.149 178.543 176.300 0.157 0.000 0.982 80 D CA 1.171 55.279 54.000 0.181 0.000 0.828 80 D CB -0.273 40.611 40.800 0.140 0.000 0.967 80 D HN 0.219 nan 8.370 nan 0.000 0.464 81 K N 0.159 120.637 120.400 0.130 0.000 2.057 81 K HA -0.057 4.277 4.320 0.023 0.000 0.207 81 K C 2.291 178.954 176.600 0.105 0.000 1.049 81 K CA 0.591 56.945 56.287 0.111 0.000 0.931 81 K CB -0.118 32.445 32.500 0.105 0.000 0.714 81 K HN 0.152 nan 8.250 nan 0.000 0.440 82 L N 1.114 122.413 121.223 0.126 0.000 2.046 82 L HA -0.217 4.137 4.340 0.023 0.000 0.208 82 L C 1.894 178.822 176.870 0.096 0.000 1.077 82 L CA 1.079 55.987 54.840 0.113 0.000 0.747 82 L CB -0.481 41.681 42.059 0.172 0.000 0.896 82 L HN 0.195 nan 8.230 nan 0.000 0.432 83 D N 0.131 120.616 120.400 0.141 0.000 2.149 83 D HA -0.191 4.463 4.640 0.023 0.000 0.198 83 D C 1.734 178.116 176.300 0.136 0.000 0.990 83 D CA 1.317 55.404 54.000 0.147 0.000 0.839 83 D CB -0.161 40.755 40.800 0.193 0.000 0.948 83 D HN 0.323 nan 8.370 nan 0.000 0.460 84 D N -0.498 119.989 120.400 0.145 0.000 2.149 84 D HA -0.054 4.600 4.640 0.023 0.000 0.201 84 D C 2.148 178.436 176.300 -0.020 0.000 0.972 84 D CA 0.316 54.382 54.000 0.109 0.000 0.835 84 D CB -0.482 40.410 40.800 0.154 0.000 0.966 84 D HN 0.205 nan 8.370 nan 0.000 0.476 85 C N 1.073 120.365 119.300 -0.015 0.000 2.422 85 C HA -0.018 4.456 4.460 0.023 0.000 0.279 85 C C 2.847 177.779 174.990 -0.096 0.000 1.305 85 C CA 0.708 59.687 59.018 -0.064 0.000 1.757 85 C CB -0.957 26.750 27.740 -0.054 0.000 1.962 85 C HN 0.356 nan 8.230 nan 0.000 0.499 86 A N 0.174 122.946 122.820 -0.081 0.000 1.972 86 A HA -0.098 4.236 4.320 0.023 0.000 0.219 86 A C 2.249 179.749 177.584 -0.139 0.000 1.169 86 A CA 1.991 53.964 52.037 -0.107 0.000 0.635 86 A CB -0.585 18.371 19.000 -0.073 0.000 0.810 86 A HN 0.388 nan 8.150 nan 0.000 0.446 87 V N 0.201 120.007 119.914 -0.180 0.000 2.358 87 V HA -0.262 3.872 4.120 0.023 0.000 0.246 87 V C 2.396 178.387 176.094 -0.173 0.000 1.047 87 V CA 2.001 64.160 62.300 -0.236 0.000 1.035 87 V CB -0.667 30.892 31.823 -0.439 0.000 0.658 87 V HN 0.592 nan 8.190 nan 0.000 0.452 88 I N 0.013 120.480 120.570 -0.171 0.000 2.226 88 I HA -0.282 3.902 4.170 0.023 0.000 0.245 88 I C 2.640 178.688 176.117 -0.115 0.000 1.100 88 I CA 1.787 62.996 61.300 -0.152 0.000 1.374 88 I CB -0.425 37.485 38.000 -0.150 0.000 1.057 88 I HN 0.351 nan 8.210 nan 0.000 0.413 89 Q N 1.227 120.955 119.800 -0.120 0.000 2.079 89 Q HA -0.256 4.098 4.340 0.023 0.000 0.200 89 Q C 2.135 178.074 176.000 -0.101 0.000 0.974 89 Q CA 1.768 57.502 55.803 -0.114 0.000 0.840 89 Q CB -0.415 28.234 28.738 -0.149 0.000 0.898 89 Q HN 0.477 nan 8.270 nan 0.000 0.430 90 Q N -0.610 119.123 119.800 -0.111 0.000 2.096 90 Q HA -0.134 4.220 4.340 0.023 0.000 0.204 90 Q C 1.919 177.895 176.000 -0.040 0.000 0.982 90 Q CA 1.668 57.417 55.803 -0.090 0.000 0.850 90 Q CB -0.040 28.645 28.738 -0.089 0.000 0.901 90 Q HN 0.522 nan 8.270 nan 0.000 0.422 91 L N -0.585 120.613 121.223 -0.042 0.000 2.209 91 L HA -0.030 4.325 4.340 0.023 0.000 0.207 91 L C 2.448 179.307 176.870 -0.019 0.000 1.094 91 L CA 1.393 56.221 54.840 -0.019 0.000 0.790 91 L CB -0.203 41.846 42.059 -0.016 0.000 0.932 91 L HN 0.354 nan 8.230 nan 0.000 0.447 92 T N -5.128 109.408 114.554 -0.031 0.000 3.015 92 T HA 0.071 4.435 4.350 0.023 0.000 0.250 92 T C 1.144 175.854 174.700 0.016 0.000 1.057 92 T CA -0.372 61.720 62.100 -0.014 0.000 1.066 92 T CB 0.237 69.090 68.868 -0.024 0.000 0.959 92 T HN 0.086 nan 8.240 nan 0.000 0.488 93 R N 0.427 120.932 120.500 0.009 0.000 3.863 93 R HA -0.164 4.190 4.340 0.023 0.000 0.313 93 R C 0.850 177.239 176.300 0.149 0.000 1.202 93 R CA 0.886 57.012 56.100 0.043 0.000 0.852 93 R CB -2.421 27.916 30.300 0.062 0.000 1.292 93 R HN 0.719 nan 8.270 nan 0.000 0.519 94 A N -0.409 122.484 122.820 0.122 0.000 2.469 94 A HA 0.168 4.502 4.320 0.023 0.000 0.245 94 A C 0.916 178.602 177.584 0.171 0.000 1.221 94 A CA 0.782 52.961 52.037 0.238 0.000 0.946 94 A CB 0.488 19.570 19.000 0.137 0.000 1.049 94 A HN 0.286 nan 8.150 nan 0.000 0.529 95 T N -2.551 112.012 114.554 0.015 0.000 3.532 95 T HA 0.317 4.681 4.350 0.023 0.000 0.241 95 T C -1.730 172.871 174.700 -0.165 0.000 1.238 95 T CA -0.918 61.147 62.100 -0.057 0.000 1.405 95 T CB 0.737 69.570 68.868 -0.059 0.000 0.971 95 T HN 0.106 nan 8.240 nan 0.000 0.640 96 P HA -0.034 nan 4.420 nan 0.000 0.222 96 P C -0.141 176.975 177.300 -0.308 0.000 1.147 96 P CA 0.693 63.573 63.100 -0.366 0.000 0.790 96 P CB 0.199 31.524 31.700 -0.625 0.000 0.780 97 N N -0.347 118.206 118.700 -0.245 0.000 2.319 97 N HA 0.334 5.088 4.740 0.023 0.000 0.305 97 N C -0.781 174.638 175.510 -0.153 0.000 1.103 97 N CA -0.606 52.316 53.050 -0.214 0.000 0.815 97 N CB 2.692 41.095 38.487 -0.141 0.000 1.288 97 N HN -0.236 nan 8.380 nan 0.000 0.493 98 V N 0.739 120.557 119.914 -0.160 0.000 2.581 98 V HA 0.381 4.515 4.120 0.023 0.000 0.303 98 V C 0.136 176.291 176.094 0.102 0.000 1.041 98 V CA -0.684 61.587 62.300 -0.048 0.000 0.907 98 V CB 1.875 33.674 31.823 -0.040 0.000 0.994 98 V HN 0.589 nan 8.190 nan 0.000 0.442 99 S N 4.514 120.265 115.700 0.084 0.000 2.438 99 S HA 0.629 5.113 4.470 0.023 0.000 0.293 99 S C -0.512 174.283 174.600 0.326 0.000 1.141 99 S CA -0.395 57.921 58.200 0.194 0.000 1.080 99 S CB 0.861 64.151 63.200 0.151 0.000 0.978 99 S HN 0.400 nan 8.310 nan 0.000 0.479 100 L N 3.409 124.847 121.223 0.359 0.000 2.360 100 L HA 0.482 4.836 4.340 0.023 0.000 0.271 100 L C 0.106 177.213 176.870 0.394 0.000 1.057 100 L CA -0.156 54.907 54.840 0.372 0.000 0.803 100 L CB 0.869 43.053 42.059 0.208 0.000 1.207 100 L HN 0.624 nan 8.230 nan 0.000 0.445 101 H N 3.808 123.090 119.070 0.352 0.000 2.658 101 H HA 0.469 5.040 4.556 0.024 0.000 0.337 101 H C -1.086 174.248 175.328 0.010 0.000 1.009 101 H CA -0.565 55.555 56.048 0.119 0.000 1.231 101 H CB 1.496 31.276 29.762 0.030 0.000 1.508 101 H HN 0.226 nan 8.280 nan 0.000 0.517 102 I N 6.927 127.533 120.570 0.061 0.000 2.412 102 I HA 0.192 4.376 4.170 0.023 0.000 0.296 102 I C -1.660 174.481 176.117 0.041 0.000 0.987 102 I CA -2.704 58.634 61.300 0.063 0.000 1.180 102 I CB 1.719 39.725 38.000 0.011 0.000 1.340 102 I HN 0.463 nan 8.210 nan 0.000 0.455 103 P HA -0.002 nan 4.420 nan 0.000 0.257 103 P C 0.986 178.404 177.300 0.197 0.000 1.325 103 P CA 0.270 63.428 63.100 0.096 0.000 0.850 103 P CB 0.200 31.952 31.700 0.087 0.000 1.324 104 W N 1.809 123.169 121.300 0.099 0.000 2.335 104 W HA -0.091 4.582 4.660 0.022 0.000 0.311 104 W C 0.908 177.473 176.519 0.077 0.000 1.213 104 W CA 1.077 58.471 57.345 0.081 0.000 1.274 104 W CB -1.609 27.909 29.460 0.097 0.000 1.148 104 W HN 0.112 nan 8.180 nan 0.000 0.498 105 D N -0.142 120.455 120.400 0.328 0.000 2.491 105 D HA 0.035 4.689 4.640 0.023 0.000 0.228 105 D C 0.234 176.567 176.300 0.054 0.000 1.183 105 D CA 0.068 54.169 54.000 0.168 0.000 0.827 105 D CB -0.270 40.647 40.800 0.196 0.000 0.989 105 D HN 0.048 nan 8.370 nan 0.000 0.494 106 K N 1.118 121.561 120.400 0.071 0.000 2.451 106 K HA 0.349 4.683 4.320 0.023 0.000 0.280 106 K C -0.371 176.223 176.600 -0.009 0.000 1.020 106 K CA 0.073 56.378 56.287 0.030 0.000 1.008 106 K CB 0.483 33.016 32.500 0.055 0.000 0.917 106 K HN 0.119 nan 8.250 nan 0.000 0.478 107 A N 3.302 126.111 122.820 -0.018 0.000 2.544 107 A HA 0.155 4.489 4.320 0.023 0.000 0.291 107 A C -1.712 175.894 177.584 0.036 0.000 1.055 107 A CA -0.927 51.113 52.037 0.004 0.000 0.651 107 A CB 0.740 19.672 19.000 -0.113 0.000 1.296 107 A HN 0.770 nan 8.150 nan 0.000 0.431 108 D N 1.069 121.526 120.400 0.095 0.000 2.451 108 D HA 0.309 4.963 4.640 0.023 0.000 0.254 108 D C -1.431 174.905 176.300 0.059 0.000 1.204 108 D CA -0.720 53.325 54.000 0.076 0.000 0.896 108 D CB 0.870 41.728 40.800 0.096 0.000 1.136 108 D HN 0.113 nan 8.370 nan 0.000 0.499 109 P HA -0.222 nan 4.420 nan 0.000 0.216 109 P C 0.914 178.221 177.300 0.011 0.000 1.157 109 P CA 1.753 64.840 63.100 -0.022 0.000 0.880 109 P CB 0.147 31.828 31.700 -0.032 0.000 0.791 110 K N -0.363 120.057 120.400 0.033 0.000 2.063 110 K HA -0.227 4.107 4.320 0.023 0.000 0.208 110 K C 2.219 178.868 176.600 0.082 0.000 1.048 110 K CA 1.634 57.950 56.287 0.049 0.000 0.928 110 K CB -0.458 32.066 32.500 0.041 0.000 0.713 110 K HN 0.241 nan 8.250 nan 0.000 0.442 111 E N 1.084 121.350 120.200 0.110 0.000 2.106 111 E HA -0.131 4.233 4.350 0.023 0.000 0.192 111 E C 2.010 178.771 176.600 0.267 0.000 0.984 111 E CA 0.580 57.080 56.400 0.166 0.000 0.806 111 E CB 0.071 29.894 29.700 0.205 0.000 0.750 111 E HN 0.205 nan 8.360 nan 0.000 0.458 112 L N 0.445 121.802 121.223 0.224 0.000 2.027 112 L HA -0.183 4.171 4.340 0.023 0.000 0.206 112 L C 2.611 179.634 176.870 0.255 0.000 1.074 112 L CA 1.296 56.259 54.840 0.205 0.000 0.745 112 L CB -0.343 41.679 42.059 -0.063 0.000 0.898 112 L HN 0.067 nan 8.230 nan 0.000 0.433 113 K N 0.502 120.996 120.400 0.156 0.000 2.026 113 K HA -0.158 4.176 4.320 0.023 0.000 0.208 113 K C 2.021 178.757 176.600 0.227 0.000 1.048 113 K CA 1.649 58.083 56.287 0.245 0.000 0.929 113 K CB -0.386 32.193 32.500 0.131 0.000 0.713 113 K HN 0.233 nan 8.250 nan 0.000 0.439 114 A N 0.707 123.623 122.820 0.160 0.000 1.908 114 A HA -0.197 4.138 4.320 0.023 0.000 0.218 114 A C 2.203 179.864 177.584 0.129 0.000 1.181 114 A CA 2.023 54.130 52.037 0.117 0.000 0.627 114 A CB -0.649 18.401 19.000 0.083 0.000 0.818 114 A HN 0.313 nan 8.150 nan 0.000 0.445 115 R N -0.042 120.571 120.500 0.189 0.000 2.073 115 R HA -0.045 4.309 4.340 0.023 0.000 0.234 115 R C 2.219 178.617 176.300 0.164 0.000 1.134 115 R CA 1.913 58.129 56.100 0.193 0.000 0.952 115 R CB -1.491 29.009 30.300 0.332 0.000 0.850 115 R HN 0.400 nan 8.270 nan 0.000 0.433 116 G N 0.444 109.382 108.800 0.230 0.000 2.446 116 G HA2 -0.269 3.705 3.960 0.023 0.000 0.217 116 G HA3 -0.269 3.705 3.960 0.023 0.000 0.217 116 G C 1.043 175.932 174.900 -0.018 0.000 1.168 116 G CA 1.074 46.206 45.100 0.054 0.000 0.771 116 G HN 0.350 nan 8.290 nan 0.000 0.551 117 D N 1.149 121.576 120.400 0.046 0.000 2.104 117 D HA -0.097 4.557 4.640 0.023 0.000 0.194 117 D C 2.850 179.142 176.300 -0.013 0.000 0.994 117 D CA 1.390 55.395 54.000 0.008 0.000 0.830 117 D CB -0.589 40.235 40.800 0.039 0.000 0.959 117 D HN 0.313 nan 8.370 nan 0.000 0.452 118 A N 0.603 123.430 122.820 0.011 0.000 1.940 118 A HA -0.118 4.216 4.320 0.023 0.000 0.219 118 A C 2.299 179.864 177.584 -0.032 0.000 1.176 118 A CA 0.978 53.015 52.037 -0.000 0.000 0.631 118 A CB -0.665 18.348 19.000 0.022 0.000 0.814 118 A HN 0.240 nan 8.150 nan 0.000 0.446 119 L N -1.270 119.931 121.223 -0.037 0.000 2.558 119 L HA 0.216 4.570 4.340 0.023 0.000 0.225 119 L C 1.444 178.232 176.870 -0.136 0.000 1.128 119 L CA 0.424 55.219 54.840 -0.075 0.000 0.868 119 L CB -0.217 41.816 42.059 -0.043 0.000 1.006 119 L HN 0.565 nan 8.230 nan 0.000 0.454 120 G N 1.219 109.939 108.800 -0.133 0.000 2.256 120 G HA2 -0.253 3.721 3.960 0.023 0.000 0.272 120 G HA3 -0.253 3.721 3.960 0.023 0.000 0.272 120 G C -0.282 174.496 174.900 -0.203 0.000 1.076 120 G CA -0.107 44.894 45.100 -0.165 0.000 0.882 120 G HN 0.228 nan 8.290 nan 0.000 0.497 121 L N -0.459 120.628 121.223 -0.227 0.000 2.386 121 L HA 0.804 5.158 4.340 0.023 0.000 0.271 121 L C 0.936 177.524 176.870 -0.469 0.000 0.993 121 L CA -0.577 54.065 54.840 -0.330 0.000 0.819 121 L CB 2.076 43.933 42.059 -0.336 0.000 1.294 121 L HN 0.271 nan 8.230 nan 0.000 0.414 122 G N 0.765 109.278 108.800 -0.479 0.000 2.753 122 G HA2 0.736 4.710 3.960 0.023 0.000 0.285 122 G HA3 0.736 4.710 3.960 0.023 0.000 0.285 122 G C -1.468 173.002 174.900 -0.717 0.000 1.344 122 G CA -0.376 44.442 45.100 -0.469 0.000 1.050 122 G HN 0.271 nan 8.290 nan 0.000 0.532 123 F N -0.163 119.767 119.950 -0.034 0.000 2.518 123 F HA 0.358 4.899 4.527 0.023 0.000 0.323 123 F C 0.354 176.133 175.800 -0.035 0.000 1.129 123 F CA -0.885 57.104 58.000 -0.018 0.000 0.920 123 F CB 2.169 41.171 39.000 0.004 0.000 1.160 123 F HN 0.358 nan 8.300 nan 0.000 0.440 124 D N 1.243 121.726 120.400 0.138 0.000 2.430 124 D HA 0.492 5.146 4.640 0.023 0.000 0.285 124 D C 0.006 176.348 176.300 0.070 0.000 1.210 124 D CA -0.173 53.873 54.000 0.077 0.000 1.080 124 D CB 1.194 42.043 40.800 0.083 0.000 1.134 124 D HN 0.612 nan 8.370 nan 0.000 0.562 125 A N 0.505 123.370 122.820 0.074 0.000 2.531 125 A HA 0.170 4.504 4.320 0.023 0.000 0.236 125 A C 0.574 178.217 177.584 0.099 0.000 1.062 125 A CA 0.100 52.164 52.037 0.045 0.000 0.760 125 A CB 0.066 19.174 19.000 0.180 0.000 0.995 125 A HN 0.418 nan 8.150 nan 0.000 0.501 126 M N 2.014 121.647 119.600 0.055 0.000 2.255 126 M HA 0.239 4.733 4.480 0.023 0.000 0.336 126 M C -0.008 176.315 176.300 0.039 0.000 1.135 126 M CA 0.074 55.418 55.300 0.074 0.000 1.145 126 M CB 0.331 32.986 32.600 0.091 0.000 1.473 126 M HN 0.668 nan 8.290 nan 0.000 0.462 127 N N 0.831 119.485 118.700 -0.077 0.000 2.346 127 N HA 0.335 5.089 4.740 0.023 0.000 0.289 127 N C -0.911 174.353 175.510 -0.411 0.000 1.027 127 N CA -0.228 52.643 53.050 -0.298 0.000 0.864 127 N CB 1.915 40.006 38.487 -0.660 0.000 1.370 127 N HN 0.631 nan 8.380 nan 0.000 0.481 128 S N 1.442 117.022 115.700 -0.200 0.000 2.652 128 S HA 0.369 4.853 4.470 0.023 0.000 0.270 128 S C -0.037 174.583 174.600 0.033 0.000 1.243 128 S CA -0.721 57.450 58.200 -0.049 0.000 0.999 128 S CB 1.597 64.788 63.200 -0.014 0.000 0.973 128 S HN 0.565 nan 8.310 nan 0.000 0.544 129 N N 0.721 119.482 118.700 0.102 0.000 2.648 129 N HA 0.235 4.989 4.740 0.023 0.000 0.261 129 N C -0.661 174.432 175.510 -0.695 0.000 1.138 129 N CA -0.367 52.373 53.050 -0.516 0.000 0.804 129 N CB 1.264 39.279 38.487 -0.787 0.000 1.237 129 N HN 0.846 nan 8.380 nan 0.000 0.532 130 T N -0.036 114.147 114.554 -0.618 0.000 3.331 130 T HA 0.228 4.592 4.350 0.023 0.000 0.282 130 T C 0.404 174.737 174.700 -0.611 0.000 1.010 130 T CA -0.492 61.088 62.100 -0.866 0.000 0.928 130 T CB -1.205 67.035 68.868 -1.046 0.000 1.154 130 T HN 0.261 nan 8.240 nan 0.000 0.516 131 F N 0.378 120.181 119.950 -0.245 0.000 2.683 131 F HA 0.667 5.207 4.527 0.023 0.000 0.306 131 F C 0.103 175.910 175.800 0.012 0.000 1.102 131 F CA -1.166 56.737 58.000 -0.161 0.000 1.244 131 F CB -0.248 38.607 39.000 -0.241 0.000 1.029 131 F HN 0.304 nan 8.300 nan 0.000 0.545 132 S N -1.292 114.398 115.700 -0.018 0.000 2.547 132 S HA 0.474 4.958 4.470 0.023 0.000 0.270 132 S C -1.761 172.882 174.600 0.072 0.000 1.150 132 S CA -0.939 57.307 58.200 0.076 0.000 0.850 132 S CB 2.002 65.249 63.200 0.080 0.000 1.118 132 S HN 0.008 nan 8.310 nan 0.000 0.461 133 D N 1.345 121.769 120.400 0.040 0.000 2.198 133 D HA 0.693 5.347 4.640 0.023 0.000 0.245 133 D C 0.074 176.352 176.300 -0.037 0.000 1.079 133 D CA 0.037 54.011 54.000 -0.043 0.000 0.854 133 D CB 1.691 42.443 40.800 -0.080 0.000 1.148 133 D HN 0.866 nan 8.370 nan 0.000 0.456 134 A N 2.904 125.682 122.820 -0.069 0.000 2.282 134 A HA 0.646 4.980 4.320 0.023 0.000 0.319 134 A C -2.362 175.194 177.584 -0.047 0.000 1.121 134 A CA -1.427 50.588 52.037 -0.037 0.000 0.836 134 A CB 0.333 19.308 19.000 -0.042 0.000 1.146 134 A HN 0.327 nan 8.150 nan 0.000 0.494 135 P HA 0.300 nan 4.420 nan 0.000 0.264 135 P C 0.926 178.201 177.300 -0.041 0.000 1.193 135 P CA 1.865 64.948 63.100 -0.027 0.000 0.763 135 P CB 0.656 32.351 31.700 -0.008 0.000 0.810 136 G N 1.690 110.457 108.800 -0.055 0.000 2.179 136 G HA2 -0.305 3.669 3.960 0.023 0.000 0.260 136 G HA3 -0.305 3.669 3.960 0.023 0.000 0.260 136 G C 0.301 175.144 174.900 -0.096 0.000 0.977 136 G CA -0.094 44.967 45.100 -0.065 0.000 0.641 136 G HN 0.653 nan 8.290 nan 0.000 0.533 137 Q N 0.216 119.945 119.800 -0.118 0.000 2.274 137 Q HA 0.544 4.898 4.340 0.023 0.000 0.280 137 Q C 1.742 177.611 176.000 -0.219 0.000 1.047 137 Q CA 0.675 56.376 55.803 -0.171 0.000 0.907 137 Q CB 0.708 29.315 28.738 -0.218 0.000 1.171 137 Q HN 0.729 nan 8.270 nan 0.000 0.381 138 A N 5.135 127.792 122.820 -0.272 0.000 1.929 138 A HA -0.068 4.266 4.320 0.023 0.000 0.216 138 A C 0.122 177.306 177.584 -0.667 0.000 1.176 138 A CA 1.001 52.769 52.037 -0.448 0.000 0.628 138 A CB 0.045 18.743 19.000 -0.504 0.000 0.816 138 A HN 0.792 nan 8.150 nan 0.000 0.444 139 H N -0.780 118.156 119.070 -0.224 0.000 2.589 139 H HA 0.415 4.985 4.556 0.023 0.000 0.351 139 H C -0.706 174.367 175.328 -0.425 0.000 1.074 139 H CA -0.582 55.306 56.048 -0.266 0.000 1.203 139 H CB 1.547 31.158 29.762 -0.253 0.000 1.558 139 H HN 0.214 nan 8.280 nan 0.000 0.522 140 S N 1.736 117.326 115.700 -0.185 0.000 2.580 140 S HA 0.103 4.587 4.470 0.023 0.000 0.274 140 S C 0.038 174.535 174.600 -0.171 0.000 1.329 140 S CA -0.351 57.710 58.200 -0.232 0.000 1.036 140 S CB 0.290 63.438 63.200 -0.087 0.000 0.919 140 S HN 0.454 nan 8.310 nan 0.000 0.515 141 Y N 2.550 122.856 120.300 0.009 0.000 2.571 141 Y HA 0.323 4.886 4.550 0.022 0.000 0.275 141 Y C 1.757 177.668 175.900 0.018 0.000 1.179 141 Y CA -0.551 57.577 58.100 0.046 0.000 1.242 141 Y CB -0.450 38.003 38.460 -0.012 0.000 1.126 141 Y HN 0.724 nan 8.280 nan 0.000 0.524 142 K N -0.007 120.415 120.400 0.036 0.000 2.044 142 K HA -0.216 4.118 4.320 0.023 0.000 0.210 142 K C 0.265 176.688 176.600 -0.295 0.000 1.049 142 K CA 1.894 58.048 56.287 -0.221 0.000 0.927 142 K CB -0.149 32.050 32.500 -0.502 0.000 0.713 142 K HN 0.318 nan 8.250 nan 0.000 0.443 143 Y N -0.211 120.185 120.300 0.160 0.000 2.571 143 Y HA 0.335 4.897 4.550 0.020 0.000 0.275 143 Y C 0.651 176.520 175.900 -0.051 0.000 1.179 143 Y CA 0.152 58.253 58.100 0.001 0.000 1.242 143 Y CB 0.961 39.333 38.460 -0.146 0.000 1.126 143 Y HN 0.303 nan 8.280 nan 0.000 0.524 144 G N -0.623 108.312 108.800 0.225 0.000 2.343 144 G HA2 0.205 4.180 3.960 0.023 0.000 0.465 144 G HA3 0.205 4.180 3.960 0.023 0.000 0.465 144 G C 0.021 175.122 174.900 0.335 0.000 1.282 144 G CA -0.217 44.998 45.100 0.192 0.000 0.996 144 G HN 0.311 nan 8.290 nan 0.000 0.521 145 S N -1.411 114.383 115.700 0.156 0.000 4.163 145 S HA 0.334 4.818 4.470 0.023 0.000 0.164 145 S C 2.009 176.654 174.600 0.075 0.000 0.896 145 S CA 0.629 58.853 58.200 0.040 0.000 1.125 145 S CB -0.222 62.664 63.200 -0.523 0.000 1.698 145 S HN 0.909 nan 8.310 nan 0.000 0.817 146 L N 2.821 124.048 121.223 0.006 0.000 2.275 146 L HA 0.086 4.440 4.340 0.023 0.000 0.215 146 L C 2.111 179.047 176.870 0.109 0.000 1.119 146 L CA 1.468 56.326 54.840 0.030 0.000 0.790 146 L CB -0.424 41.624 42.059 -0.018 0.000 0.919 146 L HN 0.711 nan 8.230 nan 0.000 0.443 147 S N -3.122 112.680 115.700 0.171 0.000 2.593 147 S HA 0.057 4.541 4.470 0.023 0.000 0.236 147 S C 0.650 175.347 174.600 0.163 0.000 0.991 147 S CA -0.626 57.682 58.200 0.181 0.000 0.963 147 S CB -0.295 63.030 63.200 0.209 0.000 0.865 147 S HN 0.289 nan 8.310 nan 0.000 0.488 148 H N 2.751 121.875 119.070 0.089 0.000 2.852 148 H HA 0.073 4.643 4.556 0.024 0.000 0.362 148 H C 1.627 176.993 175.328 0.063 0.000 1.122 148 H CA 1.684 57.790 56.048 0.098 0.000 1.419 148 H CB 1.511 31.344 29.762 0.119 0.000 1.401 148 H HN 0.455 nan 8.280 nan 0.000 0.609 149 T N 0.868 115.520 114.554 0.162 0.000 2.995 149 T HA -0.141 4.223 4.350 0.023 0.000 0.269 149 T C 0.900 175.726 174.700 0.211 0.000 1.091 149 T CA 0.501 62.687 62.100 0.144 0.000 1.128 149 T CB -0.060 68.825 68.868 0.029 0.000 0.891 149 T HN 0.410 nan 8.240 nan 0.000 0.492 150 N N 0.971 119.917 118.700 0.409 0.000 2.422 150 N HA 0.552 5.306 4.740 0.023 0.000 0.264 150 N C 1.116 176.603 175.510 -0.038 0.000 1.063 150 N CA 0.302 53.401 53.050 0.082 0.000 0.959 150 N CB 1.139 39.571 38.487 -0.091 0.000 1.087 150 N HN 0.197 nan 8.380 nan 0.000 0.483 151 A N 4.011 126.803 122.820 -0.048 0.000 1.883 151 A HA -0.158 4.176 4.320 0.023 0.000 0.217 151 A C 2.076 179.587 177.584 -0.121 0.000 1.186 151 A CA 2.041 54.042 52.037 -0.060 0.000 0.624 151 A CB -1.233 17.740 19.000 -0.044 0.000 0.822 151 A HN 0.776 nan 8.150 nan 0.000 0.444 152 A N -1.263 121.428 122.820 -0.215 0.000 1.972 152 A HA -0.077 4.258 4.320 0.023 0.000 0.219 152 A C 2.278 179.620 177.584 -0.403 0.000 1.169 152 A CA 2.278 54.131 52.037 -0.307 0.000 0.635 152 A CB -1.158 17.584 19.000 -0.430 0.000 0.810 152 A HN 0.455 nan 8.150 nan 0.000 0.446 153 T N -0.363 113.889 114.554 -0.503 0.000 2.777 153 T HA -0.106 4.258 4.350 0.023 0.000 0.266 153 T C 2.051 176.725 174.700 -0.043 0.000 1.040 153 T CA 1.376 63.277 62.100 -0.332 0.000 1.141 153 T CB -0.212 68.324 68.868 -0.552 0.000 0.868 153 T HN 0.520 nan 8.240 nan 0.000 0.444 154 R N 1.091 121.568 120.500 -0.039 0.000 2.096 154 R HA 0.056 4.410 4.340 0.023 0.000 0.235 154 R C 2.806 179.110 176.300 0.008 0.000 1.127 154 R CA 1.254 57.366 56.100 0.021 0.000 0.968 154 R CB -0.481 29.829 30.300 0.017 0.000 0.861 154 R HN 0.353 nan 8.270 nan 0.000 0.440 155 A N 1.189 123.999 122.820 -0.017 0.000 1.933 155 A HA -0.230 4.104 4.320 0.023 0.000 0.218 155 A C 2.131 179.733 177.584 0.030 0.000 1.175 155 A CA 1.322 53.355 52.037 -0.006 0.000 0.628 155 A CB -0.454 18.534 19.000 -0.020 0.000 0.814 155 A HN 0.389 nan 8.150 nan 0.000 0.444 156 Q N -0.449 119.388 119.800 0.063 0.000 2.079 156 Q HA -0.100 4.254 4.340 0.023 0.000 0.200 156 Q C 2.153 178.253 176.000 0.168 0.000 0.974 156 Q CA 1.517 57.392 55.803 0.121 0.000 0.840 156 Q CB -0.341 28.493 28.738 0.160 0.000 0.898 156 Q HN 0.573 nan 8.270 nan 0.000 0.430 157 A N 0.115 123.043 122.820 0.180 0.000 1.902 157 A HA -0.118 4.217 4.320 0.023 0.000 0.217 157 A C 2.213 179.836 177.584 0.064 0.000 1.181 157 A CA 1.462 53.565 52.037 0.110 0.000 0.623 157 A CB -0.714 18.275 19.000 -0.019 0.000 0.818 157 A HN 0.305 nan 8.150 nan 0.000 0.443 158 V N 0.178 120.107 119.914 0.025 0.000 2.295 158 V HA -0.243 3.891 4.120 0.023 0.000 0.246 158 V C 2.648 178.737 176.094 -0.009 0.000 1.049 158 V CA 2.438 64.729 62.300 -0.015 0.000 1.024 158 V CB -0.699 31.104 31.823 -0.033 0.000 0.648 158 V HN 0.733 nan 8.190 nan 0.000 0.447 159 E N 0.024 120.236 120.200 0.018 0.000 2.118 159 E HA -0.278 4.086 4.350 0.023 0.000 0.195 159 E C 2.195 178.806 176.600 0.019 0.000 0.992 159 E CA 1.895 58.301 56.400 0.010 0.000 0.804 159 E CB -0.557 29.160 29.700 0.029 0.000 0.741 159 E HN 0.758 nan 8.360 nan 0.000 0.458 160 H N 0.018 119.077 119.070 -0.019 0.000 2.321 160 H HA -0.073 4.497 4.556 0.024 0.000 0.300 160 H C 1.693 176.986 175.328 -0.057 0.000 1.087 160 H CA 1.655 57.686 56.048 -0.028 0.000 1.319 160 H CB 0.016 29.773 29.762 -0.009 0.000 1.379 160 H HN 0.210 nan 8.280 nan 0.000 0.501 161 N N 0.721 119.315 118.700 -0.178 0.000 2.166 161 N HA -0.123 4.631 4.740 0.023 0.000 0.186 161 N C 2.329 177.710 175.510 -0.215 0.000 1.019 161 N CA 0.952 53.865 53.050 -0.228 0.000 0.856 161 N CB -0.068 38.356 38.487 -0.106 0.000 0.993 161 N HN 0.387 nan 8.380 nan 0.000 0.426 162 L N 1.157 122.280 121.223 -0.166 0.000 2.131 162 L HA -0.130 4.224 4.340 0.023 0.000 0.210 162 L C 2.435 179.191 176.870 -0.190 0.000 1.092 162 L CA 1.024 55.760 54.840 -0.174 0.000 0.759 162 L CB -0.335 41.645 42.059 -0.132 0.000 0.903 162 L HN 0.222 nan 8.230 nan 0.000 0.435 163 E N -0.372 119.719 120.200 -0.182 0.000 2.150 163 E HA -0.205 4.159 4.350 0.023 0.000 0.193 163 E C 2.310 178.797 176.600 -0.189 0.000 0.985 163 E CA 1.181 57.483 56.400 -0.164 0.000 0.814 163 E CB 0.053 29.678 29.700 -0.125 0.000 0.752 163 E HN 0.525 nan 8.360 nan 0.000 0.466 164 C N 0.378 119.522 119.300 -0.259 0.000 2.440 164 C HA -0.061 4.413 4.460 0.023 0.000 0.278 164 C C 2.473 177.400 174.990 -0.105 0.000 1.295 164 C CA 0.308 59.207 59.018 -0.197 0.000 1.738 164 C CB -0.774 26.818 27.740 -0.246 0.000 1.987 164 C HN 0.500 nan 8.230 nan 0.000 0.492 165 I N 0.623 121.082 120.570 -0.186 0.000 2.252 165 I HA -0.154 4.030 4.170 0.023 0.000 0.245 165 I C 2.589 178.510 176.117 -0.327 0.000 1.102 165 I CA 1.263 62.346 61.300 -0.361 0.000 1.385 165 I CB -0.557 37.108 38.000 -0.558 0.000 1.064 165 I HN 0.311 nan 8.210 nan 0.000 0.414 166 E N 0.986 121.044 120.200 -0.237 0.000 2.058 166 E HA -0.194 4.170 4.350 0.023 0.000 0.194 166 E C 2.271 178.813 176.600 -0.097 0.000 0.997 166 E CA 1.385 57.681 56.400 -0.172 0.000 0.801 166 E CB -0.292 29.326 29.700 -0.137 0.000 0.746 166 E HN 0.522 nan 8.360 nan 0.000 0.450 167 I N 0.572 121.097 120.570 -0.076 0.000 2.179 167 I HA -0.200 3.984 4.170 0.023 0.000 0.242 167 I C 2.489 178.599 176.117 -0.012 0.000 1.088 167 I CA 1.335 62.604 61.300 -0.052 0.000 1.357 167 I CB -0.617 37.346 38.000 -0.062 0.000 1.051 167 I HN 0.127 nan 8.210 nan 0.000 0.409 168 G N 1.002 109.851 108.800 0.082 0.000 2.440 168 G HA2 -0.236 3.738 3.960 0.023 0.000 0.218 168 G HA3 -0.236 3.738 3.960 0.023 0.000 0.218 168 G C 1.709 176.797 174.900 0.313 0.000 1.154 168 G CA 0.585 45.832 45.100 0.245 0.000 0.767 168 G HN 0.341 nan 8.290 nan 0.000 0.552 169 K N 0.617 121.180 120.400 0.270 0.000 2.147 169 K HA 0.070 4.404 4.320 0.023 0.000 0.205 169 K C 2.803 179.467 176.600 0.105 0.000 1.049 169 K CA 0.904 57.322 56.287 0.218 0.000 0.936 169 K CB -0.138 32.357 32.500 -0.009 0.000 0.722 169 K HN 0.293 nan 8.250 nan 0.000 0.446 170 A N 1.753 124.597 122.820 0.040 0.000 2.016 170 A HA -0.043 4.291 4.320 0.023 0.000 0.217 170 A C 1.992 179.583 177.584 0.012 0.000 1.162 170 A CA 0.833 52.878 52.037 0.013 0.000 0.662 170 A CB -0.476 18.514 19.000 -0.015 0.000 0.812 170 A HN 0.454 nan 8.150 nan 0.000 0.450 171 I N -5.793 114.770 120.570 -0.013 0.000 3.956 171 I HA 0.495 4.679 4.170 0.023 0.000 0.333 171 I C 1.087 177.266 176.117 0.105 0.000 1.302 171 I CA 0.711 61.980 61.300 -0.052 0.000 1.122 171 I CB 0.365 38.117 38.000 -0.413 0.000 1.013 171 I HN 0.317 nan 8.210 nan 0.000 0.405 172 G N 1.553 110.423 108.800 0.116 0.000 2.163 172 G HA2 -0.250 3.724 3.960 0.023 0.000 0.213 172 G HA3 -0.250 3.724 3.960 0.023 0.000 0.213 172 G C 0.268 175.219 174.900 0.086 0.000 0.991 172 G CA 0.210 45.388 45.100 0.130 0.000 0.653 172 G HN 0.542 nan 8.290 nan 0.000 0.518 173 S N -0.291 115.451 115.700 0.070 0.000 2.592 173 S HA 0.635 5.119 4.470 0.023 0.000 0.271 173 S C 0.899 175.197 174.600 -0.503 0.000 1.326 173 S CA 0.104 58.232 58.200 -0.120 0.000 1.024 173 S CB 0.826 63.981 63.200 -0.075 0.000 0.921 173 S HN 0.171 nan 8.310 nan 0.000 0.527 174 K N 1.499 121.347 120.400 -0.919 0.000 2.592 174 K HA 0.483 4.817 4.320 0.023 0.000 0.203 174 K C -0.565 174.980 176.600 -1.758 0.000 1.070 174 K CA -0.031 55.332 56.287 -1.540 0.000 1.062 174 K CB 0.697 32.797 32.500 -0.666 0.000 0.814 174 K HN 0.614 nan 8.250 nan 0.000 0.502 175 A N 0.663 122.452 122.820 -1.718 0.000 2.597 175 A HA 0.629 4.963 4.320 0.023 0.000 0.292 175 A C -2.164 175.188 177.584 -0.387 0.000 1.057 175 A CA -0.741 50.762 52.037 -0.889 0.000 0.674 175 A CB 1.209 19.805 19.000 -0.673 0.000 1.278 175 A HN 0.090 nan 8.150 nan 0.000 0.416 176 L N 0.789 121.947 121.223 -0.108 0.000 2.356 176 L HA 0.789 5.143 4.340 0.023 0.000 0.277 176 L C -0.466 176.417 176.870 0.020 0.000 0.996 176 L CA 0.264 55.140 54.840 0.060 0.000 0.822 176 L CB 2.062 44.210 42.059 0.148 0.000 1.256 176 L HN 0.663 nan 8.230 nan 0.000 0.413 177 T N 4.550 119.173 114.554 0.115 0.000 2.767 177 T HA 0.577 4.941 4.350 0.023 0.000 0.284 177 T C -0.648 174.142 174.700 0.150 0.000 0.973 177 T CA -0.297 61.924 62.100 0.202 0.000 0.996 177 T CB 1.190 70.215 68.868 0.261 0.000 0.927 177 T HN 0.361 nan 8.240 nan 0.000 0.456 178 V N 4.588 124.607 119.914 0.176 0.000 2.313 178 V HA 0.447 4.581 4.120 0.023 0.000 0.278 178 V C -0.913 175.329 176.094 0.246 0.000 1.017 178 V CA -0.963 61.438 62.300 0.168 0.000 0.823 178 V CB 0.835 32.732 31.823 0.123 0.000 1.010 178 V HN 0.910 nan 8.190 nan 0.000 0.443 179 W N 8.463 129.831 121.300 0.112 0.000 2.619 179 W HA 0.801 5.474 4.660 0.021 0.000 0.327 179 W C -0.782 175.820 176.519 0.138 0.000 1.027 179 W CA -0.918 56.484 57.345 0.095 0.000 1.233 179 W CB 1.290 30.786 29.460 0.061 0.000 1.370 179 W HN 0.597 nan 8.180 nan 0.000 0.453 180 I N 2.819 122.833 120.570 -0.927 0.000 2.846 180 I HA 0.811 4.995 4.170 0.023 0.000 0.307 180 I C 0.815 176.187 176.117 -1.241 0.000 1.053 180 I CA -1.170 59.611 61.300 -0.864 0.000 1.050 180 I CB 2.175 39.978 38.000 -0.329 0.000 1.239 180 I HN 0.641 nan 8.210 nan 0.000 0.439 181 G N 1.355 109.654 108.800 -0.836 0.000 3.042 181 G HA2 0.043 4.017 3.960 0.023 0.000 0.212 181 G HA3 0.043 4.017 3.960 0.023 0.000 0.212 181 G C -0.009 174.711 174.900 -0.300 0.000 1.166 181 G CA -0.142 44.618 45.100 -0.567 0.000 0.767 181 G HN 0.734 nan 8.290 nan 0.000 0.546 182 D N 0.937 121.189 120.400 -0.247 0.000 2.662 182 D HA 0.403 5.057 4.640 0.023 0.000 0.233 182 D C 0.945 177.180 176.300 -0.109 0.000 1.129 182 D CA 1.785 55.712 54.000 -0.121 0.000 0.851 182 D CB 0.809 41.568 40.800 -0.069 0.000 1.152 182 D HN 0.359 nan 8.370 nan 0.000 0.507 183 G N 0.203 108.977 108.800 -0.043 0.000 2.392 183 G HA2 0.522 4.496 3.960 0.023 0.000 0.260 183 G HA3 0.522 4.496 3.960 0.023 0.000 0.260 183 G C -1.346 173.595 174.900 0.067 0.000 1.226 183 G CA -0.149 44.944 45.100 -0.013 0.000 0.913 183 G HN 0.752 nan 8.290 nan 0.000 0.483 184 S N -1.260 114.508 115.700 0.112 0.000 2.588 184 S HA 0.653 5.137 4.470 0.023 0.000 0.275 184 S C -0.416 174.298 174.600 0.190 0.000 1.130 184 S CA -0.699 57.622 58.200 0.203 0.000 0.855 184 S CB 2.200 65.596 63.200 0.326 0.000 1.116 184 S HN 0.411 nan 8.310 nan 0.000 0.472 185 N N -0.533 118.249 118.700 0.136 0.000 2.220 185 N HA 0.417 5.171 4.740 0.023 0.000 0.195 185 N C -1.460 173.766 175.510 -0.473 0.000 1.123 185 N CA 0.216 53.197 53.050 -0.115 0.000 0.874 185 N CB 0.093 38.433 38.487 -0.244 0.000 0.995 185 N HN 0.583 nan 8.380 nan 0.000 0.498 186 F N 0.155 120.178 119.950 0.121 0.000 2.569 186 F HA 0.447 4.980 4.527 0.011 0.000 0.312 186 F C -2.280 173.314 175.800 -0.345 0.000 1.109 186 F CA -2.482 55.450 58.000 -0.113 0.000 0.919 186 F CB 1.990 40.957 39.000 -0.055 0.000 1.211 186 F HN -0.288 nan 8.300 nan 0.000 0.446 187 P HA 0.218 nan 4.420 nan 0.000 0.265 187 P C 0.721 177.909 177.300 -0.187 0.000 1.193 187 P CA 1.226 63.940 63.100 -0.643 0.000 0.765 187 P CB 0.747 32.104 31.700 -0.572 0.000 0.823 188 G N 2.226 110.942 108.800 -0.139 0.000 2.299 188 G HA2 -0.364 3.610 3.960 0.023 0.000 0.237 188 G HA3 -0.364 3.610 3.960 0.023 0.000 0.237 188 G C 1.297 176.158 174.900 -0.064 0.000 1.027 188 G CA 0.502 45.533 45.100 -0.115 0.000 0.619 188 G HN 0.567 nan 8.290 nan 0.000 0.513 189 Q N 0.665 120.473 119.800 0.013 0.000 2.112 189 Q HA 0.055 4.409 4.340 0.023 0.000 0.206 189 Q C 0.913 176.926 176.000 0.021 0.000 0.987 189 Q CA 1.841 57.674 55.803 0.049 0.000 0.858 189 Q CB -0.100 28.746 28.738 0.180 0.000 0.905 189 Q HN 0.566 nan 8.270 nan 0.000 0.420 190 S N 0.548 116.272 115.700 0.039 0.000 2.566 190 S HA 0.296 4.780 4.470 0.023 0.000 0.298 190 S C -0.886 173.663 174.600 -0.086 0.000 1.083 190 S CA -0.911 57.306 58.200 0.028 0.000 0.978 190 S CB 1.564 64.850 63.200 0.143 0.000 1.073 190 S HN 0.325 nan 8.310 nan 0.000 0.491 191 N N 1.889 120.558 118.700 -0.051 0.000 2.462 191 N HA 0.146 4.900 4.740 0.023 0.000 0.242 191 N C 0.326 175.863 175.510 0.045 0.000 1.010 191 N CA -0.320 52.670 53.050 -0.100 0.000 0.939 191 N CB 0.086 38.548 38.487 -0.042 0.000 1.127 191 N HN 0.382 nan 8.380 nan 0.000 0.509 192 F N 2.113 122.091 119.950 0.046 0.000 2.085 192 F HA -0.215 4.325 4.527 0.022 0.000 0.299 192 F C 2.437 178.272 175.800 0.059 0.000 1.096 192 F CA 1.277 59.294 58.000 0.028 0.000 1.227 192 F CB -1.283 37.715 39.000 -0.002 0.000 0.983 192 F HN 0.417 nan 8.300 nan 0.000 0.482 193 T N 0.067 114.777 114.554 0.261 0.000 2.737 193 T HA -0.114 4.250 4.350 0.023 0.000 0.265 193 T C 2.132 176.939 174.700 0.179 0.000 1.038 193 T CA 1.165 63.392 62.100 0.211 0.000 1.144 193 T CB -0.164 68.790 68.868 0.143 0.000 0.866 193 T HN 0.182 nan 8.240 nan 0.000 0.434 194 R N 1.104 121.676 120.500 0.121 0.000 2.081 194 R HA 0.043 4.397 4.340 0.023 0.000 0.235 194 R C 2.813 179.181 176.300 0.114 0.000 1.131 194 R CA 1.283 57.436 56.100 0.088 0.000 0.960 194 R CB -0.572 29.758 30.300 0.050 0.000 0.856 194 R HN 0.363 nan 8.270 nan 0.000 0.436 195 A N 1.018 123.925 122.820 0.146 0.000 1.902 195 A HA -0.194 4.140 4.320 0.023 0.000 0.217 195 A C 1.920 179.648 177.584 0.240 0.000 1.181 195 A CA 1.123 53.257 52.037 0.163 0.000 0.623 195 A CB -0.575 18.519 19.000 0.157 0.000 0.818 195 A HN 0.312 nan 8.150 nan 0.000 0.443 196 F N 1.006 120.994 119.950 0.063 0.000 2.259 196 F HA -0.038 4.503 4.527 0.024 0.000 0.298 196 F C 2.073 177.935 175.800 0.103 0.000 1.088 196 F CA 1.540 59.572 58.000 0.054 0.000 1.358 196 F CB -0.441 38.562 39.000 0.005 0.000 1.040 196 F HN 0.392 nan 8.300 nan 0.000 0.505 197 E N -0.190 120.035 120.200 0.042 0.000 2.077 197 E HA -0.199 4.165 4.350 0.023 0.000 0.193 197 E C 2.318 178.892 176.600 -0.044 0.000 0.989 197 E CA 1.110 57.463 56.400 -0.079 0.000 0.800 197 E CB -0.148 29.541 29.700 -0.018 0.000 0.746 197 E HN 0.412 nan 8.360 nan 0.000 0.452 198 R N -0.129 120.395 120.500 0.039 0.000 2.092 198 R HA -0.157 4.198 4.340 0.023 0.000 0.231 198 R C 2.329 178.662 176.300 0.055 0.000 1.119 198 R CA 1.338 57.464 56.100 0.044 0.000 0.970 198 R CB -0.407 29.939 30.300 0.077 0.000 0.864 198 R HN 0.279 nan 8.270 nan 0.000 0.440 199 Y N 1.678 121.965 120.300 -0.021 0.000 2.145 199 Y HA -0.177 4.387 4.550 0.024 0.000 0.286 199 Y C 1.977 177.822 175.900 -0.090 0.000 1.145 199 Y CA 1.439 59.530 58.100 -0.015 0.000 1.148 199 Y CB -0.306 38.204 38.460 0.084 0.000 0.981 199 Y HN -0.077 nan 8.280 nan 0.000 0.507 200 L N -0.685 120.499 121.223 -0.065 0.000 2.079 200 L HA -0.250 4.104 4.340 0.023 0.000 0.210 200 L C 2.839 179.577 176.870 -0.220 0.000 1.081 200 L CA 1.712 56.416 54.840 -0.227 0.000 0.752 200 L CB -0.794 41.045 42.059 -0.367 0.000 0.896 200 L HN 0.281 nan 8.230 nan 0.000 0.433 201 S N -0.582 115.020 115.700 -0.163 0.000 2.383 201 S HA -0.125 4.359 4.470 0.023 0.000 0.227 201 S C 2.090 176.610 174.600 -0.134 0.000 1.026 201 S CA 1.126 59.249 58.200 -0.129 0.000 0.981 201 S CB -0.014 63.134 63.200 -0.087 0.000 0.818 201 S HN 0.437 nan 8.310 nan 0.000 0.472 202 A N 1.835 124.562 122.820 -0.156 0.000 1.873 202 A HA 0.052 4.386 4.320 0.023 0.000 0.215 202 A C 2.239 179.701 177.584 -0.203 0.000 1.186 202 A CA 1.435 53.378 52.037 -0.156 0.000 0.616 202 A CB -0.585 18.327 19.000 -0.147 0.000 0.823 202 A HN 0.529 nan 8.150 nan 0.000 0.442 203 M N -0.233 119.166 119.600 -0.335 0.000 2.279 203 M HA -0.122 4.372 4.480 0.023 0.000 0.264 203 M C 2.410 178.629 176.300 -0.135 0.000 1.062 203 M CA 1.413 56.533 55.300 -0.299 0.000 1.099 203 M CB -1.359 30.962 32.600 -0.465 0.000 1.394 203 M HN 0.514 nan 8.290 nan 0.000 0.426 204 A N 0.033 122.769 122.820 -0.140 0.000 1.930 204 A HA -0.159 4.175 4.320 0.023 0.000 0.217 204 A C 2.064 179.635 177.584 -0.021 0.000 1.175 204 A CA 1.487 53.472 52.037 -0.088 0.000 0.627 204 A CB -0.550 18.376 19.000 -0.124 0.000 0.815 204 A HN 0.560 nan 8.150 nan 0.000 0.443 205 E N -0.278 119.890 120.200 -0.053 0.000 2.072 205 E HA -0.122 4.242 4.350 0.023 0.000 0.191 205 E C 1.856 178.434 176.600 -0.037 0.000 0.985 205 E CA 1.156 57.531 56.400 -0.043 0.000 0.801 205 E CB -0.269 29.396 29.700 -0.058 0.000 0.750 205 E HN 0.705 nan 8.360 nan 0.000 0.452 206 I N 0.326 120.867 120.570 -0.048 0.000 2.252 206 I HA -0.274 3.911 4.170 0.023 0.000 0.245 206 I C 2.381 178.474 176.117 -0.040 0.000 1.102 206 I CA 0.992 62.254 61.300 -0.062 0.000 1.385 206 I CB -0.284 37.671 38.000 -0.075 0.000 1.064 206 I HN 0.127 nan 8.210 nan 0.000 0.414 207 Y N 2.212 122.448 120.300 -0.108 0.000 2.207 207 Y HA -0.264 4.300 4.550 0.023 0.000 0.287 207 Y C 2.355 178.201 175.900 -0.090 0.000 1.156 207 Y CA 1.685 59.731 58.100 -0.089 0.000 1.182 207 Y CB -0.156 38.256 38.460 -0.081 0.000 0.979 207 Y HN 0.015 nan 8.280 nan 0.000 0.521 208 K N -0.937 119.512 120.400 0.082 0.000 2.362 208 K HA -0.033 4.301 4.320 0.023 0.000 0.200 208 K C 1.853 178.392 176.600 -0.103 0.000 1.046 208 K CA 0.829 57.121 56.287 0.009 0.000 0.952 208 K CB -0.280 32.230 32.500 0.016 0.000 0.753 208 K HN 0.414 nan 8.250 nan 0.000 0.466 209 G N 0.707 109.418 108.800 -0.148 0.000 3.141 209 G HA2 0.096 4.070 3.960 0.023 0.000 0.218 209 G HA3 0.096 4.070 3.960 0.023 0.000 0.218 209 G C 0.233 174.948 174.900 -0.309 0.000 1.170 209 G CA -0.309 44.668 45.100 -0.204 0.000 0.769 209 G HN 0.025 nan 8.290 nan 0.000 0.546 210 L N 1.507 122.532 121.223 -0.330 0.000 2.319 210 L HA 0.292 4.646 4.340 0.023 0.000 0.280 210 L C -1.998 174.672 176.870 -0.334 0.000 1.099 210 L CA -1.778 52.828 54.840 -0.390 0.000 0.828 210 L CB 1.383 43.198 42.059 -0.408 0.000 1.150 210 L HN -0.083 nan 8.230 nan 0.000 0.442 211 P HA 0.027 nan 4.420 nan 0.000 0.272 211 P C 0.121 177.380 177.300 -0.068 0.000 1.240 211 P CA -0.379 62.582 63.100 -0.230 0.000 0.791 211 P CB 0.608 32.139 31.700 -0.283 0.000 0.978 212 D N 0.615 120.995 120.400 -0.033 0.000 2.149 212 D HA -0.163 4.491 4.640 0.023 0.000 0.198 212 D C 0.734 177.052 176.300 0.030 0.000 0.990 212 D CA 1.516 55.510 54.000 -0.009 0.000 0.839 212 D CB -0.312 40.486 40.800 -0.005 0.000 0.948 212 D HN 0.553 nan 8.370 nan 0.000 0.460 213 D N -1.377 119.077 120.400 0.090 0.000 2.395 213 D HA -0.021 4.633 4.640 0.023 0.000 0.226 213 D C -0.053 176.311 176.300 0.107 0.000 1.146 213 D CA -0.432 53.616 54.000 0.080 0.000 0.830 213 D CB -0.636 40.202 40.800 0.062 0.000 0.958 213 D HN 0.086 nan 8.370 nan 0.000 0.501 214 W N 1.079 122.293 121.300 -0.144 0.000 2.509 214 W HA 0.508 5.182 4.660 0.023 0.000 0.351 214 W C 0.396 176.771 176.519 -0.242 0.000 1.107 214 W CA -0.703 56.530 57.345 -0.187 0.000 1.264 214 W CB 1.351 30.689 29.460 -0.204 0.000 1.312 214 W HN -0.393 nan 8.180 nan 0.000 0.608 215 K N 1.620 121.911 120.400 -0.182 0.000 2.328 215 K HA 0.646 4.980 4.320 0.023 0.000 0.246 215 K C -1.718 174.584 176.600 -0.496 0.000 0.955 215 K CA -1.266 54.806 56.287 -0.357 0.000 0.817 215 K CB 2.269 34.459 32.500 -0.517 0.000 1.208 215 K HN 0.230 nan 8.250 nan 0.000 0.432 216 L N 2.858 123.853 121.223 -0.381 0.000 2.325 216 L HA 0.519 4.873 4.340 0.023 0.000 0.281 216 L C -1.769 175.019 176.870 -0.137 0.000 1.004 216 L CA -0.280 54.415 54.840 -0.242 0.000 0.823 216 L CB 0.601 42.638 42.059 -0.037 0.000 1.236 216 L HN 0.379 nan 8.230 nan 0.000 0.415 217 F N 2.718 122.703 119.950 0.057 0.000 2.427 217 F HA 0.626 5.167 4.527 0.023 0.000 0.346 217 F C 0.492 176.333 175.800 0.067 0.000 1.120 217 F CA -0.909 57.114 58.000 0.039 0.000 1.033 217 F CB 1.775 40.766 39.000 -0.015 0.000 1.126 217 F HN 0.530 nan 8.300 nan 0.000 0.462 218 S N 1.332 117.208 115.700 0.292 0.000 2.475 218 S HA 0.528 5.013 4.470 0.023 0.000 0.298 218 S C -0.674 174.042 174.600 0.194 0.000 1.119 218 S CA -0.908 57.445 58.200 0.255 0.000 1.085 218 S CB 1.925 65.302 63.200 0.295 0.000 1.028 218 S HN 0.690 nan 8.310 nan 0.000 0.489 219 E N 2.934 123.247 120.200 0.189 0.000 2.129 219 E HA 0.196 4.560 4.350 0.023 0.000 0.268 219 E C -0.159 176.557 176.600 0.194 0.000 0.900 219 E CA -0.760 55.697 56.400 0.095 0.000 0.755 219 E CB 0.552 30.297 29.700 0.075 0.000 1.117 219 E HN 0.910 nan 8.360 nan 0.000 0.410 220 H N 3.240 122.400 119.070 0.151 0.000 2.547 220 H HA 0.502 5.072 4.556 0.023 0.000 0.362 220 H C -0.784 174.635 175.328 0.152 0.000 1.181 220 H CA -0.674 55.442 56.048 0.114 0.000 1.376 220 H CB 1.331 31.131 29.762 0.063 0.000 1.488 220 H HN 0.375 nan 8.280 nan 0.000 0.583 221 K N 2.404 122.906 120.400 0.170 0.000 2.561 221 K HA 0.087 4.421 4.320 0.023 0.000 0.254 221 K C 0.621 177.186 176.600 -0.059 0.000 0.942 221 K CA -0.575 55.679 56.287 -0.054 0.000 0.818 221 K CB 2.630 35.013 32.500 -0.196 0.000 1.306 221 K HN 0.717 nan 8.250 nan 0.000 0.435 222 M N 3.359 122.918 119.600 -0.068 0.000 2.117 222 M HA -0.101 4.393 4.480 0.023 0.000 0.262 222 M C -0.417 175.948 176.300 0.109 0.000 1.065 222 M CA 1.674 57.000 55.300 0.043 0.000 1.114 222 M CB 0.138 32.843 32.600 0.175 0.000 1.361 222 M HN 0.608 nan 8.290 nan 0.000 0.408 223 Y N -2.523 117.724 120.300 -0.089 0.000 2.750 223 Y HA 0.496 5.061 4.550 0.024 0.000 0.335 223 Y C -1.137 174.690 175.900 -0.121 0.000 1.252 223 Y CA -1.633 56.407 58.100 -0.100 0.000 1.064 223 Y CB 0.242 38.699 38.460 -0.005 0.000 1.321 223 Y HN 0.311 nan 8.280 nan 0.000 0.451 224 E N 1.574 121.670 120.200 -0.174 0.000 7.504 224 E HA -0.114 4.250 4.350 0.023 0.000 0.337 224 E C -2.370 174.128 176.600 -0.170 0.000 0.701 224 E CA 0.454 56.684 56.400 -0.283 0.000 1.302 224 E CB 0.161 29.793 29.700 -0.113 0.000 0.927 224 E HN 0.656 nan 8.360 nan 0.000 0.263 225 P HA -0.018 nan 4.420 nan 0.000 0.233 225 P C 0.223 177.004 177.300 -0.864 0.000 1.167 225 P CA 1.174 64.020 63.100 -0.424 0.000 0.770 225 P CB 0.207 31.820 31.700 -0.145 0.000 0.837 226 A N -0.238 122.229 122.820 -0.588 0.000 2.320 226 A HA 0.414 4.748 4.320 0.023 0.000 0.287 226 A C -0.036 177.235 177.584 -0.522 0.000 1.181 226 A CA -0.388 51.372 52.037 -0.460 0.000 0.831 226 A CB -0.299 18.583 19.000 -0.196 0.000 1.102 226 A HN -0.036 nan 8.150 nan 0.000 0.513 227 F N 1.115 121.095 119.950 0.051 0.000 2.653 227 F HA 0.190 4.734 4.527 0.027 0.000 0.304 227 F C 0.974 176.791 175.800 0.029 0.000 1.092 227 F CA 0.106 58.125 58.000 0.033 0.000 1.279 227 F CB -0.111 38.882 39.000 -0.012 0.000 1.044 227 F HN 0.804 nan 8.300 nan 0.000 0.564 228 Y N 0.104 120.428 120.300 0.041 0.000 2.740 228 Y HA 0.359 4.924 4.550 0.025 0.000 0.257 228 Y C 0.684 176.604 175.900 0.034 0.000 1.064 228 Y CA 0.304 58.422 58.100 0.031 0.000 1.351 228 Y CB 0.120 38.597 38.460 0.029 0.000 1.439 228 Y HN -0.144 nan 8.280 nan 0.000 0.488 229 S N -0.185 115.367 115.700 -0.248 0.000 2.569 229 S HA 0.747 5.231 4.470 0.023 0.000 0.280 229 S C -1.051 173.453 174.600 -0.161 0.000 1.111 229 S CA -0.417 57.579 58.200 -0.340 0.000 0.887 229 S CB 2.152 65.170 63.200 -0.304 0.000 1.095 229 S HN 0.131 nan 8.310 nan 0.000 0.476 230 T N 2.205 116.630 114.554 -0.215 0.000 2.881 230 T HA 0.407 4.771 4.350 0.023 0.000 0.290 230 T C 1.212 175.771 174.700 -0.235 0.000 1.000 230 T CA -0.626 61.366 62.100 -0.180 0.000 0.978 230 T CB 1.608 70.384 68.868 -0.154 0.000 0.997 230 T HN 0.518 nan 8.240 nan 0.000 0.443 231 V N 2.884 122.670 119.914 -0.213 0.000 2.255 231 V HA -0.082 4.052 4.120 0.023 0.000 0.247 231 V C 1.303 177.148 176.094 -0.416 0.000 1.051 231 V CA 1.466 63.599 62.300 -0.277 0.000 1.018 231 V CB -0.241 31.452 31.823 -0.216 0.000 0.641 231 V HN 0.721 nan 8.190 nan 0.000 0.445 232 V N 3.118 122.813 119.914 -0.365 0.000 2.154 232 V HA 0.127 4.261 4.120 0.023 0.000 0.265 232 V C 1.321 177.325 176.094 -0.151 0.000 1.293 232 V CA -0.003 62.120 62.300 -0.296 0.000 1.205 232 V CB 0.516 32.205 31.823 -0.224 0.000 1.306 232 V HN 0.627 nan 8.190 nan 0.000 0.479 233 Q N 2.068 121.743 119.800 -0.209 0.000 2.212 233 Q HA -0.018 4.336 4.340 0.023 0.000 0.199 233 Q C 0.197 176.164 176.000 -0.055 0.000 0.950 233 Q CA 1.574 57.294 55.803 -0.137 0.000 0.863 233 Q CB 0.455 29.063 28.738 -0.216 0.000 0.944 233 Q HN 0.775 nan 8.270 nan 0.000 0.465 234 D N -2.022 118.303 120.400 -0.126 0.000 2.752 234 D HA 0.035 4.689 4.640 0.023 0.000 0.313 234 D C 0.838 176.871 176.300 -0.445 0.000 1.225 234 D CA -0.477 53.407 54.000 -0.193 0.000 0.976 234 D CB -0.917 39.807 40.800 -0.127 0.000 1.443 234 D HN 0.140 nan 8.370 nan 0.000 0.515 235 W N 0.566 121.412 121.300 -0.756 0.000 2.465 235 W HA 0.135 4.809 4.660 0.023 0.000 0.268 235 W C 0.998 177.403 176.519 -0.190 0.000 1.242 235 W CA 1.025 58.030 57.345 -0.566 0.000 1.248 235 W CB -1.192 28.046 29.460 -0.370 0.000 1.118 235 W HN 0.440 nan 8.180 nan 0.000 0.587 236 G N 1.615 109.821 108.800 -0.990 0.000 2.414 236 G HA2 -0.241 3.733 3.960 0.023 0.000 0.215 236 G HA3 -0.241 3.733 3.960 0.023 0.000 0.215 236 G C 1.498 176.151 174.900 -0.412 0.000 1.188 236 G CA 2.014 46.556 45.100 -0.930 0.000 0.783 236 G HN 0.280 nan 8.290 nan 0.000 0.537 237 T N 1.018 115.357 114.554 -0.359 0.000 2.821 237 T HA -0.124 4.240 4.350 0.023 0.000 0.267 237 T C 2.338 176.984 174.700 -0.089 0.000 1.046 237 T CA 1.206 63.124 62.100 -0.302 0.000 1.139 237 T CB -0.260 68.309 68.868 -0.499 0.000 0.871 237 T HN 0.210 nan 8.240 nan 0.000 0.454 238 N N 0.513 119.185 118.700 -0.047 0.000 2.120 238 N HA -0.113 4.641 4.740 0.023 0.000 0.188 238 N C 1.566 177.164 175.510 0.146 0.000 1.024 238 N CA 1.147 54.268 53.050 0.119 0.000 0.852 238 N CB -0.450 38.180 38.487 0.238 0.000 1.003 238 N HN 0.481 nan 8.380 nan 0.000 0.424 239 Y N 1.184 121.488 120.300 0.006 0.000 2.181 239 Y HA -0.057 4.507 4.550 0.023 0.000 0.288 239 Y C 2.167 178.078 175.900 0.019 0.000 1.146 239 Y CA 1.352 59.466 58.100 0.023 0.000 1.164 239 Y CB -0.458 37.953 38.460 -0.082 0.000 0.982 239 Y HN 0.041 nan 8.280 nan 0.000 0.515 240 L N -0.430 120.774 121.223 -0.032 0.000 2.079 240 L HA -0.269 4.085 4.340 0.023 0.000 0.210 240 L C 2.392 179.254 176.870 -0.014 0.000 1.081 240 L CA 1.576 56.399 54.840 -0.028 0.000 0.752 240 L CB -0.600 41.548 42.059 0.149 0.000 0.896 240 L HN 0.293 nan 8.230 nan 0.000 0.433 241 I N -0.272 120.366 120.570 0.113 0.000 2.142 241 I HA -0.282 3.902 4.170 0.023 0.000 0.240 241 I C 2.829 178.949 176.117 0.004 0.000 1.078 241 I CA 1.283 62.666 61.300 0.138 0.000 1.343 241 I CB -0.510 37.671 38.000 0.302 0.000 1.046 241 I HN 0.186 nan 8.210 nan 0.000 0.405 242 A N 0.008 122.817 122.820 -0.018 0.000 1.908 242 A HA -0.298 4.037 4.320 0.023 0.000 0.218 242 A C 2.238 179.735 177.584 -0.146 0.000 1.181 242 A CA 2.001 54.018 52.037 -0.034 0.000 0.627 242 A CB -0.673 18.340 19.000 0.023 0.000 0.818 242 A HN 0.415 nan 8.150 nan 0.000 0.445 243 Q N -0.447 119.150 119.800 -0.339 0.000 2.124 243 Q HA -0.098 4.256 4.340 0.023 0.000 0.202 243 Q C 2.023 177.902 176.000 -0.201 0.000 0.977 243 Q CA 2.410 58.016 55.803 -0.329 0.000 0.850 243 Q CB -0.813 27.581 28.738 -0.574 0.000 0.901 243 Q HN 0.595 nan 8.270 nan 0.000 0.429 244 T N 0.443 114.883 114.554 -0.189 0.000 2.857 244 T HA -0.020 4.344 4.350 0.023 0.000 0.266 244 T C 1.647 176.212 174.700 -0.224 0.000 1.048 244 T CA 1.083 63.081 62.100 -0.171 0.000 1.139 244 T CB -0.122 68.653 68.868 -0.154 0.000 0.874 244 T HN 0.209 nan 8.240 nan 0.000 0.455 245 L N 0.088 121.161 121.223 -0.250 0.000 2.072 245 L HA 0.238 4.592 4.340 0.023 0.000 0.205 245 L C 1.502 177.931 176.870 -0.735 0.000 1.079 245 L CA 0.729 55.295 54.840 -0.455 0.000 0.752 245 L CB -0.609 41.276 42.059 -0.290 0.000 0.906 245 L HN 0.512 nan 8.230 nan 0.000 0.436 246 G N -2.134 106.451 108.800 -0.358 0.000 2.353 246 G HA2 -0.059 3.915 3.960 0.023 0.000 0.424 246 G HA3 -0.059 3.915 3.960 0.023 0.000 0.424 246 G C -2.573 172.375 174.900 0.079 0.000 1.320 246 G CA -0.565 44.416 45.100 -0.198 0.000 0.995 246 G HN -0.228 nan 8.290 nan 0.000 0.580 247 P HA -0.059 nan 4.420 nan 0.000 0.217 247 P C 1.556 178.968 177.300 0.187 0.000 1.148 247 P CA 1.592 64.786 63.100 0.156 0.000 0.828 247 P CB 0.074 31.851 31.700 0.128 0.000 0.783 248 K N -1.270 119.296 120.400 0.276 0.000 2.418 248 K HA 0.200 4.534 4.320 0.023 0.000 0.195 248 K C 0.773 177.474 176.600 0.168 0.000 1.035 248 K CA -0.010 56.357 56.287 0.133 0.000 1.003 248 K CB 0.092 32.522 32.500 -0.118 0.000 0.793 248 K HN 0.078 nan 8.250 nan 0.000 0.494 249 A N 1.742 124.757 122.820 0.326 0.000 2.290 249 A HA 0.336 4.671 4.320 0.023 0.000 0.310 249 A C -0.521 177.192 177.584 0.215 0.000 1.202 249 A CA -0.353 51.837 52.037 0.255 0.000 0.837 249 A CB 0.590 19.742 19.000 0.254 0.000 1.139 249 A HN 0.114 nan 8.150 nan 0.000 0.509 250 Q N 0.333 120.303 119.800 0.284 0.000 2.553 250 Q HA 0.460 4.814 4.340 0.023 0.000 0.293 250 Q C -1.421 174.748 176.000 0.281 0.000 1.038 250 Q CA -0.831 55.145 55.803 0.289 0.000 0.777 250 Q CB 2.214 31.150 28.738 0.329 0.000 1.487 250 Q HN 0.782 nan 8.270 nan 0.000 0.426 251 C N 1.372 120.776 119.300 0.173 0.000 2.350 251 C HA 0.624 5.098 4.460 0.023 0.000 0.348 251 C C -0.157 174.781 174.990 -0.085 0.000 1.260 251 C CA -0.674 58.421 59.018 0.129 0.000 1.966 251 C CB -0.361 27.510 27.740 0.219 0.000 2.380 251 C HN 0.646 nan 8.230 nan 0.000 0.535 252 L N 3.268 124.411 121.223 -0.134 0.000 2.307 252 L HA 0.713 5.067 4.340 0.023 0.000 0.284 252 L C -0.797 175.838 176.870 -0.392 0.000 1.023 252 L CA -0.159 54.443 54.840 -0.396 0.000 0.810 252 L CB 1.136 42.941 42.059 -0.425 0.000 1.231 252 L HN 0.544 nan 8.230 nan 0.000 0.423 253 V N 4.113 123.733 119.914 -0.491 0.000 2.347 253 V HA 0.306 4.440 4.120 0.023 0.000 0.280 253 V C -0.485 175.433 176.094 -0.292 0.000 1.021 253 V CA -0.576 61.517 62.300 -0.345 0.000 0.847 253 V CB 1.314 32.976 31.823 -0.269 0.000 0.990 253 V HN 0.661 nan 8.190 nan 0.000 0.444 254 D N 4.520 124.697 120.400 -0.372 0.000 2.392 254 D HA 0.229 4.883 4.640 0.023 0.000 0.228 254 D C 0.865 177.063 176.300 -0.169 0.000 1.074 254 D CA -0.541 53.225 54.000 -0.389 0.000 0.838 254 D CB 1.871 42.069 40.800 -1.003 0.000 1.067 254 D HN 0.226 nan 8.370 nan 0.000 0.511 255 L N 3.863 125.108 121.223 0.037 0.000 2.064 255 L HA -0.131 4.223 4.340 0.023 0.000 0.216 255 L C 2.425 179.435 176.870 0.234 0.000 1.077 255 L CA 2.110 57.061 54.840 0.185 0.000 0.766 255 L CB -0.935 41.221 42.059 0.161 0.000 0.890 255 L HN 0.656 nan 8.230 nan 0.000 0.435 256 G N -3.123 105.737 108.800 0.100 0.000 3.026 256 G HA2 -0.103 3.871 3.960 0.023 0.000 0.208 256 G HA3 -0.103 3.871 3.960 0.023 0.000 0.208 256 G C 0.890 175.911 174.900 0.201 0.000 1.169 256 G CA -0.142 45.050 45.100 0.153 0.000 0.788 256 G HN 0.570 nan 8.290 nan 0.000 0.533 257 H N -0.120 118.855 119.070 -0.158 0.000 2.524 257 H HA 0.190 4.761 4.556 0.025 0.000 0.299 257 H C -0.022 175.050 175.328 -0.426 0.000 1.074 257 H CA -0.489 55.353 56.048 -0.342 0.000 1.115 257 H CB 0.335 29.833 29.762 -0.441 0.000 1.522 257 H HN 0.352 nan 8.280 nan 0.000 0.543 258 H N -0.180 119.009 119.070 0.198 0.000 2.710 258 H HA 0.447 5.017 4.556 0.024 0.000 0.361 258 H C 0.028 175.458 175.328 0.169 0.000 1.175 258 H CA -0.875 55.286 56.048 0.188 0.000 1.206 258 H CB 1.584 31.446 29.762 0.166 0.000 1.750 258 H HN 0.230 nan 8.280 nan 0.000 0.553 259 A N 2.017 125.003 122.820 0.278 0.000 2.425 259 A HA 0.235 4.569 4.320 0.023 0.000 0.242 259 A C -2.163 175.527 177.584 0.176 0.000 1.077 259 A CA -1.045 51.116 52.037 0.206 0.000 0.781 259 A CB -0.671 18.419 19.000 0.149 0.000 1.020 259 A HN 0.396 nan 8.150 nan 0.000 0.494 260 P HA 0.047 nan 4.420 nan 0.000 0.264 260 P C 0.039 177.390 177.300 0.084 0.000 1.183 260 P CA 0.649 63.817 63.100 0.112 0.000 0.763 260 P CB 0.213 31.972 31.700 0.098 0.000 0.807 261 N N -1.160 117.580 118.700 0.067 0.000 2.936 261 N HA -0.139 4.615 4.740 0.023 0.000 0.236 261 N C -0.348 175.184 175.510 0.037 0.000 0.930 261 N CA 1.189 54.266 53.050 0.045 0.000 0.966 261 N CB -2.268 36.242 38.487 0.039 0.000 1.090 261 N HN 0.387 nan 8.380 nan 0.000 0.592 262 T N 1.776 116.363 114.554 0.055 0.000 2.946 262 T HA -0.046 4.318 4.350 0.023 0.000 0.312 262 T C 0.791 175.474 174.700 -0.028 0.000 1.066 262 T CA 0.012 62.132 62.100 0.033 0.000 1.138 262 T CB 0.523 69.435 68.868 0.075 0.000 1.014 262 T HN 0.162 nan 8.240 nan 0.000 0.544 263 N N 3.046 121.714 118.700 -0.055 0.000 2.521 263 N HA 0.121 4.875 4.740 0.023 0.000 0.236 263 N C 0.994 176.401 175.510 -0.171 0.000 1.067 263 N CA -0.197 52.797 53.050 -0.092 0.000 0.939 263 N CB 0.058 38.498 38.487 -0.077 0.000 1.201 263 N HN 0.550 nan 8.380 nan 0.000 0.511 264 I N 2.034 122.482 120.570 -0.203 0.000 2.252 264 I HA -0.233 3.951 4.170 0.023 0.000 0.245 264 I C 2.234 178.212 176.117 -0.233 0.000 1.102 264 I CA 0.761 61.876 61.300 -0.308 0.000 1.385 264 I CB -0.036 37.787 38.000 -0.296 0.000 1.064 264 I HN 0.543 nan 8.210 nan 0.000 0.414 265 E N 1.535 121.633 120.200 -0.171 0.000 2.209 265 E HA -0.307 4.057 4.350 0.023 0.000 0.196 265 E C 2.087 178.581 176.600 -0.176 0.000 0.993 265 E CA 1.484 57.793 56.400 -0.152 0.000 0.819 265 E CB -0.660 28.943 29.700 -0.161 0.000 0.745 265 E HN 0.589 nan 8.360 nan 0.000 0.477 266 M N 0.849 120.327 119.600 -0.203 0.000 2.156 266 M HA -0.053 4.441 4.480 0.023 0.000 0.264 266 M C 2.312 178.396 176.300 -0.360 0.000 1.067 266 M CA 1.243 56.409 55.300 -0.223 0.000 1.131 266 M CB -0.050 32.441 32.600 -0.182 0.000 1.368 266 M HN 0.009 nan 8.290 nan 0.000 0.416 267 I N -0.183 120.086 120.570 -0.501 0.000 2.163 267 I HA -0.301 3.883 4.170 0.023 0.000 0.243 267 I C 2.244 178.031 176.117 -0.549 0.000 1.085 267 I CA 1.269 62.049 61.300 -0.866 0.000 1.347 267 I CB -0.576 36.925 38.000 -0.832 0.000 1.044 267 I HN 0.175 nan 8.210 nan 0.000 0.408 268 V N 1.129 120.871 119.914 -0.288 0.000 2.287 268 V HA -0.350 3.784 4.120 0.023 0.000 0.248 268 V C 2.736 178.763 176.094 -0.111 0.000 1.053 268 V CA 2.161 64.390 62.300 -0.119 0.000 1.027 268 V CB -1.134 30.724 31.823 0.059 0.000 0.646 268 V HN 0.532 nan 8.190 nan 0.000 0.447 269 A N -0.246 122.487 122.820 -0.145 0.000 1.902 269 A HA -0.200 4.134 4.320 0.023 0.000 0.217 269 A C 2.364 179.890 177.584 -0.097 0.000 1.181 269 A CA 1.545 53.511 52.037 -0.119 0.000 0.623 269 A CB -0.456 18.469 19.000 -0.125 0.000 0.818 269 A HN 0.417 nan 8.150 nan 0.000 0.443 270 R N -0.391 120.008 120.500 -0.168 0.000 2.081 270 R HA -0.041 4.313 4.340 0.023 0.000 0.235 270 R C 2.099 178.457 176.300 0.097 0.000 1.131 270 R CA 1.272 57.333 56.100 -0.065 0.000 0.960 270 R CB -1.002 29.094 30.300 -0.341 0.000 0.856 270 R HN 0.588 nan 8.270 nan 0.000 0.436 271 L N 0.304 121.518 121.223 -0.015 0.000 2.083 271 L HA -0.136 4.218 4.340 0.023 0.000 0.209 271 L C 2.470 179.451 176.870 0.185 0.000 1.083 271 L CA 1.054 55.986 54.840 0.153 0.000 0.752 271 L CB -0.381 41.725 42.059 0.077 0.000 0.899 271 L HN 0.109 nan 8.230 nan 0.000 0.433 272 I N -0.571 120.060 120.570 0.102 0.000 2.179 272 I HA -0.332 3.852 4.170 0.023 0.000 0.242 272 I C 2.707 178.858 176.117 0.057 0.000 1.088 272 I CA 1.307 62.671 61.300 0.105 0.000 1.357 272 I CB -0.301 37.696 38.000 -0.005 0.000 1.051 272 I HN 0.370 nan 8.210 nan 0.000 0.409 273 Q N 0.702 120.502 119.800 -0.001 0.000 2.197 273 Q HA -0.211 4.143 4.340 0.023 0.000 0.207 273 Q C 1.355 177.177 176.000 -0.297 0.000 0.984 273 Q CA 1.827 57.533 55.803 -0.161 0.000 0.869 273 Q CB 0.032 28.648 28.738 -0.203 0.000 0.906 273 Q HN 0.461 nan 8.270 nan 0.000 0.426 274 F N -0.814 119.183 119.950 0.078 0.000 2.639 274 F HA 0.320 4.861 4.527 0.024 0.000 0.300 274 F C 1.165 177.085 175.800 0.201 0.000 1.109 274 F CA 0.340 58.426 58.000 0.143 0.000 1.335 274 F CB 0.805 39.893 39.000 0.147 0.000 1.014 274 F HN 0.158 nan 8.300 nan 0.000 0.537 275 G N 0.867 109.815 108.800 0.246 0.000 2.283 275 G HA2 -0.322 3.652 3.960 0.023 0.000 0.280 275 G HA3 -0.322 3.652 3.960 0.023 0.000 0.280 275 G C 0.995 176.047 174.900 0.253 0.000 1.029 275 G CA 0.240 45.477 45.100 0.228 0.000 0.840 275 G HN 0.240 nan 8.290 nan 0.000 0.505 276 K N -0.901 119.674 120.400 0.291 0.000 2.506 276 K HA 0.266 4.600 4.320 0.023 0.000 0.204 276 K C 0.563 177.269 176.600 0.177 0.000 1.045 276 K CA -0.570 55.875 56.287 0.264 0.000 1.074 276 K CB 0.633 33.353 32.500 0.367 0.000 0.842 276 K HN 0.384 nan 8.250 nan 0.000 0.514 277 L N 1.394 122.691 121.223 0.122 0.000 2.401 277 L HA 0.251 4.605 4.340 0.023 0.000 0.283 277 L C 1.177 177.965 176.870 -0.137 0.000 1.151 277 L CA 0.221 55.043 54.840 -0.030 0.000 0.942 277 L CB 0.447 42.514 42.059 0.013 0.000 1.283 277 L HN 0.229 nan 8.230 nan 0.000 0.442 278 G N 2.937 111.604 108.800 -0.222 0.000 2.394 278 G HA2 0.351 4.325 3.960 0.023 0.000 0.214 278 G HA3 0.351 4.325 3.960 0.023 0.000 0.214 278 G C 0.570 174.931 174.900 -0.898 0.000 1.176 278 G CA 0.682 45.520 45.100 -0.438 0.000 0.786 278 G HN 0.911 nan 8.290 nan 0.000 0.533 279 G N -2.091 106.157 108.800 -0.920 0.000 2.489 279 G HA2 0.489 4.463 3.960 0.023 0.000 0.305 279 G HA3 0.489 4.463 3.960 0.023 0.000 0.305 279 G C -1.979 172.399 174.900 -0.869 0.000 1.311 279 G CA -0.967 43.631 45.100 -0.837 0.000 0.813 279 G HN 0.040 nan 8.290 nan 0.000 0.480 280 F N -0.411 119.247 119.950 -0.486 0.000 2.577 280 F HA 0.592 5.133 4.527 0.023 0.000 0.318 280 F C 0.065 175.659 175.800 -0.343 0.000 1.065 280 F CA -0.536 57.129 58.000 -0.558 0.000 0.929 280 F CB 2.665 41.054 39.000 -1.018 0.000 1.237 280 F HN 0.365 nan 8.300 nan 0.000 0.468 281 H N 2.534 121.436 119.070 -0.281 0.000 2.792 281 H HA 0.320 4.890 4.556 0.023 0.000 0.298 281 H C -1.154 174.079 175.328 -0.157 0.000 1.042 281 H CA -0.721 55.231 56.048 -0.160 0.000 1.300 281 H CB 0.926 30.585 29.762 -0.172 0.000 1.431 281 H HN 0.329 nan 8.280 nan 0.000 0.496 282 F N 3.175 123.240 119.950 0.192 0.000 2.399 282 F HA 0.160 4.701 4.527 0.023 0.000 0.342 282 F C 0.582 176.435 175.800 0.087 0.000 1.106 282 F CA -0.147 57.935 58.000 0.137 0.000 1.196 282 F CB 0.921 40.010 39.000 0.149 0.000 1.163 282 F HN 0.706 nan 8.300 nan 0.000 0.547 283 N N -0.624 118.253 118.700 0.296 0.000 3.836 283 N HA 0.265 5.019 4.740 0.023 0.000 0.229 283 N C -2.248 173.360 175.510 0.164 0.000 1.375 283 N CA -0.992 52.166 53.050 0.181 0.000 0.838 283 N CB 0.839 39.393 38.487 0.112 0.000 1.447 283 N HN 0.304 nan 8.380 nan 0.000 0.458 284 D N -1.399 119.076 120.400 0.126 0.000 2.450 284 D HA 0.823 5.477 4.640 0.023 0.000 0.238 284 D C -1.105 175.254 176.300 0.097 0.000 1.020 284 D CA -0.055 54.012 54.000 0.112 0.000 1.010 284 D CB 2.021 42.881 40.800 0.101 0.000 1.342 284 D HN 0.806 nan 8.370 nan 0.000 0.530 285 S N -0.149 115.601 115.700 0.083 0.000 2.611 285 S HA 0.430 4.915 4.470 0.023 0.000 0.268 285 S C -0.069 174.537 174.600 0.010 0.000 1.156 285 S CA -0.756 57.489 58.200 0.075 0.000 0.817 285 S CB 2.475 65.736 63.200 0.102 0.000 1.122 285 S HN 0.475 nan 8.310 nan 0.000 0.466 286 K N -0.998 119.366 120.400 -0.061 0.000 2.550 286 K HA 0.337 4.671 4.320 0.023 0.000 0.205 286 K C 0.153 176.468 176.600 -0.474 0.000 1.429 286 K CA -0.013 56.078 56.287 -0.325 0.000 0.997 286 K CB 0.167 32.334 32.500 -0.555 0.000 1.328 286 K HN 0.659 nan 8.250 nan 0.000 0.546 287 Y N -0.570 119.792 120.300 0.102 0.000 2.583 287 Y HA 0.411 4.976 4.550 0.026 0.000 0.270 287 Y C 1.494 177.487 175.900 0.155 0.000 1.113 287 Y CA 0.381 58.550 58.100 0.115 0.000 1.307 287 Y CB 0.203 38.728 38.460 0.107 0.000 1.369 287 Y HN 0.107 nan 8.280 nan 0.000 0.506 288 G N -1.015 107.985 108.800 0.332 0.000 3.291 288 G HA2 0.162 4.137 3.960 0.023 0.000 0.173 288 G HA3 0.162 4.137 3.960 0.023 0.000 0.173 288 G C -1.209 173.783 174.900 0.153 0.000 1.099 288 G CA -0.241 45.022 45.100 0.272 0.000 0.794 288 G HN -0.022 nan 8.290 nan 0.000 0.651 289 D N 0.711 121.145 120.400 0.055 0.000 2.845 289 D HA 0.204 4.858 4.640 0.023 0.000 0.235 289 D C 0.623 176.966 176.300 0.072 0.000 1.158 289 D CA -0.318 53.708 54.000 0.043 0.000 0.990 289 D CB -0.111 40.640 40.800 -0.082 0.000 1.094 289 D HN 0.148 nan 8.370 nan 0.000 0.486 290 D N 0.787 121.257 120.400 0.116 0.000 2.263 290 D HA -0.153 4.501 4.640 0.023 0.000 0.208 290 D C 0.351 176.701 176.300 0.084 0.000 0.971 290 D CA 0.588 54.662 54.000 0.123 0.000 0.867 290 D CB -0.017 40.882 40.800 0.165 0.000 0.929 290 D HN 0.397 nan 8.370 nan 0.000 0.492 291 D N -0.230 120.212 120.400 0.070 0.000 2.772 291 D HA -0.173 4.481 4.640 0.023 0.000 0.233 291 D C 0.029 176.341 176.300 0.021 0.000 1.143 291 D CA 0.352 54.376 54.000 0.040 0.000 0.700 291 D CB -1.265 39.546 40.800 0.018 0.000 1.076 291 D HN 0.322 nan 8.370 nan 0.000 0.430 292 L N 0.028 121.287 121.223 0.061 0.000 2.468 292 L HA 0.218 4.572 4.340 0.023 0.000 0.254 292 L C 0.927 177.853 176.870 0.093 0.000 1.171 292 L CA -0.653 54.231 54.840 0.072 0.000 0.809 292 L CB 0.388 42.502 42.059 0.091 0.000 1.155 292 L HN -0.187 nan 8.230 nan 0.000 0.473 293 D N 1.314 121.787 120.400 0.122 0.000 2.531 293 D HA 0.193 4.847 4.640 0.023 0.000 0.239 293 D C 0.180 176.544 176.300 0.107 0.000 1.144 293 D CA 0.254 54.334 54.000 0.135 0.000 0.869 293 D CB 0.588 41.459 40.800 0.118 0.000 1.160 293 D HN 0.583 nan 8.370 nan 0.000 0.484 294 A N 2.375 125.262 122.820 0.112 0.000 2.584 294 A HA 0.407 4.741 4.320 0.023 0.000 0.239 294 A C 1.710 179.341 177.584 0.078 0.000 1.043 294 A CA 0.474 52.576 52.037 0.108 0.000 0.756 294 A CB -0.372 18.688 19.000 0.100 0.000 0.963 294 A HN 1.017 nan 8.150 nan 0.000 0.511 295 G N 1.028 109.884 108.800 0.093 0.000 2.189 295 G HA2 -0.081 3.893 3.960 0.023 0.000 0.267 295 G HA3 -0.081 3.893 3.960 0.023 0.000 0.267 295 G C 1.090 176.036 174.900 0.078 0.000 0.975 295 G CA 1.153 46.307 45.100 0.089 0.000 0.644 295 G HN 2.109 nan 8.290 nan 0.000 0.537 296 A N -0.677 122.185 122.820 0.071 0.000 2.167 296 A HA 0.501 4.835 4.320 0.023 0.000 0.214 296 A C 2.102 179.723 177.584 0.061 0.000 1.151 296 A CA 1.733 53.807 52.037 0.062 0.000 0.735 296 A CB -0.125 18.913 19.000 0.064 0.000 0.802 296 A HN 0.508 nan 8.150 nan 0.000 0.467 297 I N -1.581 119.029 120.570 0.065 0.000 3.673 297 I HA 0.163 4.347 4.170 0.023 0.000 0.281 297 I C 0.240 176.391 176.117 0.057 0.000 1.182 297 I CA 0.726 62.057 61.300 0.051 0.000 1.391 297 I CB -0.636 37.388 38.000 0.039 0.000 1.383 297 I HN 0.206 nan 8.210 nan 0.000 0.456 298 E N 2.481 122.726 120.200 0.075 0.000 3.132 298 E HA 0.195 4.559 4.350 0.023 0.000 0.241 298 E C -1.833 174.843 176.600 0.127 0.000 1.196 298 E CA -1.353 55.101 56.400 0.090 0.000 0.869 298 E CB 1.823 31.564 29.700 0.069 0.000 1.387 298 E HN 0.117 nan 8.360 nan 0.000 0.393 299 P HA -0.210 nan 4.420 nan 0.000 0.218 299 P C 1.198 178.672 177.300 0.289 0.000 1.149 299 P CA 0.980 64.221 63.100 0.236 0.000 0.817 299 P CB 0.254 32.115 31.700 0.269 0.000 0.785 300 Y N 1.764 122.047 120.300 -0.029 0.000 2.242 300 Y HA -0.090 4.474 4.550 0.023 0.000 0.291 300 Y C 2.885 178.758 175.900 -0.046 0.000 1.137 300 Y CA 1.118 59.018 58.100 -0.333 0.000 1.181 300 Y CB -0.829 37.346 38.460 -0.474 0.000 0.989 300 Y HN -0.216 nan 8.280 nan 0.000 0.527 301 R N -0.339 120.171 120.500 0.016 0.000 2.081 301 R HA -0.184 4.170 4.340 0.023 0.000 0.235 301 R C 2.164 178.458 176.300 -0.011 0.000 1.131 301 R CA 1.680 57.752 56.100 -0.048 0.000 0.960 301 R CB -0.626 29.682 30.300 0.012 0.000 0.856 301 R HN 0.413 nan 8.270 nan 0.000 0.436 302 L N 0.442 121.722 121.223 0.094 0.000 2.046 302 L HA -0.107 4.248 4.340 0.023 0.000 0.208 302 L C 1.984 178.981 176.870 0.212 0.000 1.077 302 L CA 1.646 56.583 54.840 0.162 0.000 0.747 302 L CB -0.716 41.455 42.059 0.187 0.000 0.896 302 L HN 0.269 nan 8.230 nan 0.000 0.432 303 F N -0.428 119.549 119.950 0.044 0.000 2.134 303 F HA -0.177 4.364 4.527 0.023 0.000 0.299 303 F C 1.961 177.723 175.800 -0.063 0.000 1.097 303 F CA 1.628 59.655 58.000 0.046 0.000 1.264 303 F CB -0.365 38.682 39.000 0.078 0.000 1.001 303 F HN 0.041 nan 8.300 nan 0.000 0.479 304 L N -0.452 120.529 121.223 -0.402 0.000 2.191 304 L HA -0.185 4.169 4.340 0.023 0.000 0.212 304 L C 2.339 178.994 176.870 -0.358 0.000 1.103 304 L CA 0.716 55.237 54.840 -0.530 0.000 0.769 304 L CB -0.713 41.078 42.059 -0.446 0.000 0.908 304 L HN 0.091 nan 8.230 nan 0.000 0.438 305 V N -0.831 118.945 119.914 -0.231 0.000 2.323 305 V HA -0.248 3.886 4.120 0.023 0.000 0.244 305 V C 2.163 178.079 176.094 -0.297 0.000 1.041 305 V CA 1.715 63.878 62.300 -0.227 0.000 1.025 305 V CB -0.505 31.184 31.823 -0.223 0.000 0.656 305 V HN 0.220 nan 8.190 nan 0.000 0.451 306 F N 0.953 120.772 119.950 -0.217 0.000 2.293 306 F HA -0.126 4.415 4.527 0.023 0.000 0.300 306 F C 2.270 177.934 175.800 -0.227 0.000 1.086 306 F CA 1.699 59.599 58.000 -0.167 0.000 1.375 306 F CB -0.586 38.316 39.000 -0.163 0.000 1.045 306 F HN 0.249 nan 8.300 nan 0.000 0.516 307 N N 0.332 118.848 118.700 -0.307 0.000 2.120 307 N HA -0.185 4.569 4.740 0.023 0.000 0.188 307 N C 1.742 177.137 175.510 -0.192 0.000 1.024 307 N CA 1.492 54.326 53.050 -0.360 0.000 0.852 307 N CB -0.101 38.034 38.487 -0.587 0.000 1.003 307 N HN 0.065 nan 8.380 nan 0.000 0.424 308 E N 0.262 120.354 120.200 -0.179 0.000 2.106 308 E HA -0.090 4.274 4.350 0.023 0.000 0.192 308 E C 2.096 178.640 176.600 -0.093 0.000 0.984 308 E CA 0.579 56.900 56.400 -0.131 0.000 0.806 308 E CB -0.264 29.367 29.700 -0.115 0.000 0.750 308 E HN 0.494 nan 8.360 nan 0.000 0.458 309 L N 0.229 121.451 121.223 -0.002 0.000 2.056 309 L HA -0.128 4.226 4.340 0.023 0.000 0.207 309 L C 2.520 179.493 176.870 0.172 0.000 1.078 309 L CA 0.738 55.694 54.840 0.192 0.000 0.749 309 L CB -0.518 41.722 42.059 0.302 0.000 0.901 309 L HN -0.026 nan 8.230 nan 0.000 0.433 310 V N 0.008 120.006 119.914 0.139 0.000 2.427 310 V HA -0.283 3.851 4.120 0.023 0.000 0.248 310 V C 2.141 178.239 176.094 0.006 0.000 1.051 310 V CA 2.035 64.403 62.300 0.113 0.000 1.048 310 V CB -0.454 31.400 31.823 0.051 0.000 0.666 310 V HN 0.470 nan 8.190 nan 0.000 0.456 311 D N 0.426 120.789 120.400 -0.061 0.000 2.117 311 D HA -0.127 4.527 4.640 0.023 0.000 0.198 311 D C 2.149 178.357 176.300 -0.152 0.000 0.982 311 D CA 1.395 55.338 54.000 -0.095 0.000 0.828 311 D CB -0.135 40.600 40.800 -0.108 0.000 0.967 311 D HN 0.344 nan 8.370 nan 0.000 0.464 312 A N 0.384 123.036 122.820 -0.280 0.000 1.917 312 A HA -0.251 4.083 4.320 0.023 0.000 0.219 312 A C 2.179 179.545 177.584 -0.363 0.000 1.182 312 A CA 1.979 53.706 52.037 -0.517 0.000 0.633 312 A CB -0.798 17.451 19.000 -1.250 0.000 0.819 312 A HN 0.456 nan 8.150 nan 0.000 0.448 313 E N -0.414 119.690 120.200 -0.160 0.000 2.107 313 E HA -0.015 4.349 4.350 0.023 0.000 0.191 313 E C 2.128 178.742 176.600 0.023 0.000 0.982 313 E CA 0.785 57.219 56.400 0.057 0.000 0.809 313 E CB -0.249 29.577 29.700 0.210 0.000 0.756 313 E HN 0.526 nan 8.360 nan 0.000 0.459 314 A N 1.185 124.001 122.820 -0.006 0.000 1.940 314 A HA -0.183 4.151 4.320 0.023 0.000 0.219 314 A C 2.118 179.689 177.584 -0.021 0.000 1.176 314 A CA 1.523 53.554 52.037 -0.009 0.000 0.631 314 A CB -0.419 18.567 19.000 -0.022 0.000 0.814 314 A HN 0.165 nan 8.150 nan 0.000 0.446 315 R N -1.724 118.747 120.500 -0.049 0.000 2.240 315 R HA 0.189 4.543 4.340 0.023 0.000 0.203 315 R C 1.297 177.580 176.300 -0.030 0.000 1.011 315 R CA 0.610 56.680 56.100 -0.050 0.000 1.007 315 R CB -0.125 30.125 30.300 -0.083 0.000 0.911 315 R HN 0.718 nan 8.270 nan 0.000 0.468 316 G N 0.873 109.666 108.800 -0.011 0.000 2.176 316 G HA2 -0.247 3.727 3.960 0.023 0.000 0.252 316 G HA3 -0.247 3.727 3.960 0.023 0.000 0.252 316 G C 0.138 175.055 174.900 0.029 0.000 1.024 316 G CA 0.044 45.160 45.100 0.026 0.000 0.755 316 G HN 0.135 nan 8.290 nan 0.000 0.507 317 V N 1.857 121.765 119.914 -0.010 0.000 2.720 317 V HA 0.283 4.417 4.120 0.023 0.000 0.307 317 V C 1.128 177.284 176.094 0.102 0.000 1.071 317 V CA 0.700 63.000 62.300 0.000 0.000 1.199 317 V CB 1.119 32.886 31.823 -0.094 0.000 0.900 317 V HN 0.686 nan 8.190 nan 0.000 0.494 318 K N 3.926 124.382 120.400 0.094 0.000 2.087 318 K HA 0.522 4.856 4.320 0.023 0.000 0.255 318 K C 0.769 177.466 176.600 0.162 0.000 0.988 318 K CA 0.163 56.526 56.287 0.126 0.000 0.915 318 K CB 1.124 33.674 32.500 0.083 0.000 1.043 318 K HN 1.194 nan 8.250 nan 0.000 0.457 319 G N 1.607 110.510 108.800 0.172 0.000 2.184 319 G HA2 -0.291 3.683 3.960 0.023 0.000 0.264 319 G HA3 -0.291 3.683 3.960 0.023 0.000 0.264 319 G C -0.408 174.637 174.900 0.242 0.000 0.975 319 G CA 0.458 45.663 45.100 0.175 0.000 0.642 319 G HN 0.628 nan 8.290 nan 0.000 0.536 320 F N 2.328 122.346 119.950 0.113 0.000 2.350 320 F HA 0.681 5.222 4.527 0.023 0.000 0.365 320 F C 0.284 176.187 175.800 0.172 0.000 1.122 320 F CA -1.181 56.887 58.000 0.113 0.000 1.139 320 F CB 0.573 39.622 39.000 0.081 0.000 1.220 320 F HN 0.180 nan 8.300 nan 0.000 0.499 321 H N 7.210 126.024 119.070 -0.426 0.000 3.061 321 H HA 0.188 4.758 4.556 0.023 0.000 0.210 321 H C -2.796 172.325 175.328 -0.344 0.000 1.326 321 H CA -0.969 54.852 56.048 -0.379 0.000 1.380 321 H CB 0.741 30.428 29.762 -0.125 0.000 2.147 321 H HN 0.438 nan 8.280 nan 0.000 0.562 322 P HA 0.270 nan 4.420 nan 0.000 0.272 322 P C -0.128 176.898 177.300 -0.456 0.000 1.223 322 P CA -0.289 62.563 63.100 -0.414 0.000 0.784 322 P CB 1.499 32.947 31.700 -0.420 0.000 0.923 323 A N 2.586 125.162 122.820 -0.407 0.000 2.293 323 A HA 0.493 4.827 4.320 0.023 0.000 0.302 323 A C -0.589 176.753 177.584 -0.403 0.000 1.119 323 A CA -0.420 51.457 52.037 -0.267 0.000 0.823 323 A CB 0.051 19.002 19.000 -0.082 0.000 1.097 323 A HN 0.721 nan 8.150 nan 0.000 0.491 324 H N -0.142 118.985 119.070 0.095 0.000 2.609 324 H HA 0.639 5.209 4.556 0.023 0.000 0.344 324 H C -0.665 174.806 175.328 0.237 0.000 1.040 324 H CA -0.130 56.075 56.048 0.262 0.000 1.216 324 H CB 1.576 31.561 29.762 0.372 0.000 1.529 324 H HN 0.638 nan 8.280 nan 0.000 0.519 325 M N 2.624 122.444 119.600 0.366 0.000 2.550 325 M HA 0.457 4.952 4.480 0.023 0.000 0.292 325 M C -0.974 175.481 176.300 0.260 0.000 1.221 325 M CA -0.448 55.003 55.300 0.251 0.000 0.873 325 M CB 2.799 35.509 32.600 0.183 0.000 1.727 325 M HN 0.391 nan 8.290 nan 0.000 0.459 326 I N 1.209 121.857 120.570 0.130 0.000 2.353 326 I HA 0.313 4.497 4.170 0.023 0.000 0.293 326 I C -0.786 175.278 176.117 -0.088 0.000 0.992 326 I CA -0.172 61.190 61.300 0.105 0.000 1.268 326 I CB 1.218 39.263 38.000 0.076 0.000 1.387 326 I HN 0.578 nan 8.210 nan 0.000 0.478 327 D N 6.632 127.000 120.400 -0.054 0.000 2.346 327 D HA 0.356 5.010 4.640 0.023 0.000 0.255 327 D C -0.954 175.377 176.300 0.051 0.000 1.276 327 D CA -0.207 53.772 54.000 -0.036 0.000 0.941 327 D CB 0.763 41.448 40.800 -0.192 0.000 1.199 327 D HN 0.467 nan 8.370 nan 0.000 0.537 328 Q N 1.373 121.182 119.800 0.015 0.000 2.544 328 Q HA 0.667 5.021 4.340 0.023 0.000 0.291 328 Q C -0.855 175.009 176.000 -0.227 0.000 1.068 328 Q CA -1.078 54.677 55.803 -0.080 0.000 0.785 328 Q CB 2.742 31.433 28.738 -0.078 0.000 1.481 328 Q HN 0.319 nan 8.270 nan 0.000 0.430 329 L N 1.128 122.121 121.223 -0.384 0.000 2.408 329 L HA 0.505 4.860 4.340 0.023 0.000 0.268 329 L C -1.394 175.133 176.870 -0.572 0.000 0.986 329 L CA -0.730 53.900 54.840 -0.351 0.000 0.820 329 L CB 1.795 43.815 42.059 -0.066 0.000 1.303 329 L HN 0.668 nan 8.230 nan 0.000 0.411 330 H N 2.096 121.210 119.070 0.074 0.000 2.718 330 H HA 0.307 4.877 4.556 0.024 0.000 0.295 330 H C 0.004 175.382 175.328 0.082 0.000 1.051 330 H CA -0.657 55.430 56.048 0.065 0.000 1.260 330 H CB 0.707 30.493 29.762 0.040 0.000 1.403 330 H HN 0.410 nan 8.280 nan 0.000 0.488 331 N N 1.785 120.571 118.700 0.143 0.000 2.356 331 N HA -0.034 4.720 4.740 0.023 0.000 0.178 331 N C 0.900 176.502 175.510 0.153 0.000 1.075 331 N CA 0.626 53.770 53.050 0.156 0.000 0.889 331 N CB 1.043 39.623 38.487 0.155 0.000 0.999 331 N HN 0.492 nan 8.380 nan 0.000 0.464 332 V N -2.687 117.301 119.914 0.124 0.000 3.172 332 V HA 0.433 4.567 4.120 0.023 0.000 0.343 332 V C 0.047 176.187 176.094 0.076 0.000 1.429 332 V CA -0.257 62.091 62.300 0.081 0.000 1.149 332 V CB -0.164 31.686 31.823 0.045 0.000 1.106 332 V HN 0.131 nan 8.190 nan 0.000 0.526 333 T N -3.729 110.885 114.554 0.101 0.000 2.812 333 T HA 0.483 4.848 4.350 0.023 0.000 0.294 333 T C -1.201 173.541 174.700 0.070 0.000 1.159 333 T CA -0.310 61.835 62.100 0.076 0.000 1.008 333 T CB 2.160 71.067 68.868 0.065 0.000 1.289 333 T HN 0.154 nan 8.240 nan 0.000 0.514 334 D N 1.330 121.755 120.400 0.041 0.000 2.339 334 D HA 0.245 4.899 4.640 0.023 0.000 0.256 334 D C -1.531 174.726 176.300 -0.072 0.000 1.214 334 D CA -1.939 52.083 54.000 0.036 0.000 0.877 334 D CB 1.372 42.223 40.800 0.084 0.000 1.111 334 D HN 0.113 nan 8.370 nan 0.000 0.478 335 P HA -0.164 nan 4.420 nan 0.000 0.216 335 P C 1.658 178.735 177.300 -0.373 0.000 1.154 335 P CA 1.080 64.033 63.100 -0.245 0.000 0.865 335 P CB 0.259 31.947 31.700 -0.020 0.000 0.789 336 I N -0.564 119.850 120.570 -0.260 0.000 2.179 336 I HA -0.245 3.939 4.170 0.023 0.000 0.242 336 I C 2.248 178.075 176.117 -0.484 0.000 1.088 336 I CA 1.591 62.665 61.300 -0.376 0.000 1.357 336 I CB -0.684 37.048 38.000 -0.447 0.000 1.051 336 I HN 0.039 nan 8.210 nan 0.000 0.409 337 E N 0.391 120.300 120.200 -0.485 0.000 2.077 337 E HA -0.164 4.200 4.350 0.023 0.000 0.193 337 E C 2.341 178.791 176.600 -0.250 0.000 0.989 337 E CA 1.418 57.600 56.400 -0.362 0.000 0.800 337 E CB -0.112 29.467 29.700 -0.202 0.000 0.746 337 E HN 0.350 nan 8.360 nan 0.000 0.452 338 S N 1.038 116.572 115.700 -0.278 0.000 2.356 338 S HA -0.091 4.393 4.470 0.023 0.000 0.223 338 S C 2.036 176.494 174.600 -0.236 0.000 1.032 338 S CA 0.772 58.828 58.200 -0.240 0.000 1.005 338 S CB -0.147 62.864 63.200 -0.315 0.000 0.867 338 S HN 0.168 nan 8.310 nan 0.000 0.449 339 L N 0.878 121.889 121.223 -0.353 0.000 2.083 339 L HA -0.081 4.273 4.340 0.023 0.000 0.209 339 L C 2.151 178.935 176.870 -0.144 0.000 1.083 339 L CA 0.927 55.646 54.840 -0.203 0.000 0.752 339 L CB -0.500 41.430 42.059 -0.216 0.000 0.899 339 L HN 0.311 nan 8.230 nan 0.000 0.433 340 I N 0.012 120.471 120.570 -0.184 0.000 2.113 340 I HA -0.316 3.868 4.170 0.023 0.000 0.238 340 I C 2.079 178.139 176.117 -0.096 0.000 1.070 340 I CA 1.389 62.603 61.300 -0.145 0.000 1.332 340 I CB -0.335 37.556 38.000 -0.182 0.000 1.044 340 I HN 0.331 nan 8.210 nan 0.000 0.402 341 N N 0.329 118.974 118.700 -0.093 0.000 2.381 341 N HA -0.099 4.655 4.740 0.023 0.000 0.182 341 N C 1.922 177.407 175.510 -0.042 0.000 1.025 341 N CA 0.967 53.982 53.050 -0.059 0.000 0.888 341 N CB -0.143 38.316 38.487 -0.047 0.000 0.965 341 N HN 0.195 nan 8.380 nan 0.000 0.438 342 S N 0.249 115.928 115.700 -0.035 0.000 2.377 342 S HA 0.057 4.541 4.470 0.023 0.000 0.223 342 S C 2.032 176.615 174.600 -0.028 0.000 1.030 342 S CA 0.823 59.019 58.200 -0.005 0.000 0.970 342 S CB -0.182 63.043 63.200 0.042 0.000 0.830 342 S HN 0.468 nan 8.310 nan 0.000 0.473 343 A N 2.221 125.021 122.820 -0.033 0.000 1.972 343 A HA -0.138 4.196 4.320 0.023 0.000 0.219 343 A C 1.821 179.372 177.584 -0.056 0.000 1.169 343 A CA 1.518 53.538 52.037 -0.028 0.000 0.635 343 A CB -0.788 18.202 19.000 -0.016 0.000 0.810 343 A HN 0.610 nan 8.150 nan 0.000 0.446 344 N N -0.615 118.050 118.700 -0.059 0.000 2.120 344 N HA -0.144 4.610 4.740 0.023 0.000 0.188 344 N C 1.614 177.063 175.510 -0.101 0.000 1.024 344 N CA 1.099 54.107 53.050 -0.070 0.000 0.852 344 N CB -0.111 38.342 38.487 -0.056 0.000 1.003 344 N HN 0.363 nan 8.380 nan 0.000 0.424 345 E N 1.113 121.258 120.200 -0.091 0.000 2.110 345 E HA -0.101 4.263 4.350 0.023 0.000 0.193 345 E C 2.037 178.521 176.600 -0.193 0.000 0.988 345 E CA 0.623 56.962 56.400 -0.101 0.000 0.804 345 E CB -0.127 29.546 29.700 -0.046 0.000 0.745 345 E HN 0.468 nan 8.360 nan 0.000 0.458 346 I N 0.441 120.864 120.570 -0.245 0.000 2.226 346 I HA -0.252 3.932 4.170 0.023 0.000 0.245 346 I C 2.558 178.267 176.117 -0.680 0.000 1.100 346 I CA 1.015 62.039 61.300 -0.460 0.000 1.374 346 I CB -0.184 37.585 38.000 -0.385 0.000 1.057 346 I HN -0.017 nan 8.210 nan 0.000 0.413 347 R N 0.137 120.385 120.500 -0.421 0.000 2.115 347 R HA -0.118 4.236 4.340 0.023 0.000 0.230 347 R C 2.423 178.512 176.300 -0.352 0.000 1.111 347 R CA 0.818 56.669 56.100 -0.414 0.000 0.976 347 R CB -0.234 29.965 30.300 -0.169 0.000 0.870 347 R HN 0.313 nan 8.270 nan 0.000 0.445 348 R N 0.577 120.913 120.500 -0.274 0.000 2.073 348 R HA -0.108 4.246 4.340 0.023 0.000 0.234 348 R C 2.102 178.272 176.300 -0.217 0.000 1.134 348 R CA 1.566 57.546 56.100 -0.200 0.000 0.952 348 R CB -0.199 30.017 30.300 -0.139 0.000 0.850 348 R HN 0.180 nan 8.270 nan 0.000 0.433 349 A N 0.050 122.697 122.820 -0.288 0.000 1.902 349 A HA -0.222 4.112 4.320 0.023 0.000 0.217 349 A C 2.007 179.359 177.584 -0.387 0.000 1.181 349 A CA 1.350 53.268 52.037 -0.198 0.000 0.623 349 A CB -0.867 18.015 19.000 -0.197 0.000 0.818 349 A HN 0.621 nan 8.150 nan 0.000 0.443 350 Y N 0.741 120.383 120.300 -1.097 0.000 2.145 350 Y HA -0.081 4.483 4.550 0.023 0.000 0.286 350 Y C 2.620 178.263 175.900 -0.429 0.000 1.145 350 Y CA 1.164 58.660 58.100 -1.007 0.000 1.148 350 Y CB -0.701 36.850 38.460 -1.514 0.000 0.981 350 Y HN 0.298 nan 8.280 nan 0.000 0.507 351 A N 0.241 122.800 122.820 -0.436 0.000 1.902 351 A HA -0.259 4.075 4.320 0.023 0.000 0.217 351 A C 2.119 179.571 177.584 -0.220 0.000 1.181 351 A CA 2.034 53.861 52.037 -0.350 0.000 0.623 351 A CB -0.791 18.086 19.000 -0.205 0.000 0.818 351 A HN 0.676 nan 8.150 nan 0.000 0.443 352 Q N -0.717 119.027 119.800 -0.093 0.000 2.119 352 Q HA -0.040 4.314 4.340 0.023 0.000 0.201 352 Q C 2.371 178.518 176.000 0.244 0.000 0.972 352 Q CA 1.281 57.118 55.803 0.057 0.000 0.847 352 Q CB -0.386 28.401 28.738 0.081 0.000 0.903 352 Q HN 0.683 nan 8.270 nan 0.000 0.433 353 A N 0.524 123.470 122.820 0.210 0.000 1.972 353 A HA -0.157 4.178 4.320 0.023 0.000 0.219 353 A C 1.917 179.476 177.584 -0.042 0.000 1.169 353 A CA 1.001 53.088 52.037 0.084 0.000 0.635 353 A CB -0.377 18.585 19.000 -0.063 0.000 0.810 353 A HN 0.253 nan 8.150 nan 0.000 0.446 354 L N -0.459 120.647 121.223 -0.195 0.000 2.275 354 L HA -0.021 4.333 4.340 0.023 0.000 0.215 354 L C 2.133 178.940 176.870 -0.105 0.000 1.119 354 L CA 1.210 55.916 54.840 -0.223 0.000 0.790 354 L CB -0.501 41.321 42.059 -0.396 0.000 0.919 354 L HN 0.389 nan 8.230 nan 0.000 0.443 355 L N -1.793 119.398 121.223 -0.054 0.000 2.418 355 L HA 0.029 4.383 4.340 0.023 0.000 0.218 355 L C 0.648 177.531 176.870 0.021 0.000 1.125 355 L CA -0.363 54.463 54.840 -0.024 0.000 0.835 355 L CB -0.163 41.878 42.059 -0.030 0.000 0.953 355 L HN -0.151 nan 8.230 nan 0.000 0.454 356 V N 1.428 121.381 119.914 0.065 0.000 2.617 356 V HA -0.144 3.990 4.120 0.023 0.000 0.304 356 V C 0.511 176.631 176.094 0.043 0.000 1.040 356 V CA 0.266 62.619 62.300 0.088 0.000 1.149 356 V CB 0.418 32.306 31.823 0.109 0.000 0.914 356 V HN 0.166 nan 8.190 nan 0.000 0.487 357 D N 5.640 126.069 120.400 0.049 0.000 2.435 357 D HA 0.080 4.734 4.640 0.023 0.000 0.230 357 D C 1.354 177.668 176.300 0.023 0.000 1.215 357 D CA -0.348 53.668 54.000 0.027 0.000 0.947 357 D CB 0.512 41.331 40.800 0.033 0.000 1.048 357 D HN 0.356 nan 8.370 nan 0.000 0.512 358 R N 2.844 123.347 120.500 0.006 0.000 2.105 358 R HA -0.142 4.212 4.340 0.023 0.000 0.239 358 R C 1.777 178.066 176.300 -0.019 0.000 1.135 358 R CA 1.207 57.305 56.100 -0.004 0.000 0.967 358 R CB -0.836 29.455 30.300 -0.014 0.000 0.861 358 R HN 0.488 nan 8.270 nan 0.000 0.442 359 A N 1.281 124.083 122.820 -0.030 0.000 1.877 359 A HA -0.051 4.284 4.320 0.023 0.000 0.216 359 A C 2.445 179.973 177.584 -0.093 0.000 1.186 359 A CA 1.856 53.860 52.037 -0.054 0.000 0.620 359 A CB -0.676 18.294 19.000 -0.050 0.000 0.822 359 A HN 0.338 nan 8.150 nan 0.000 0.443 360 A N -0.551 122.217 122.820 -0.087 0.000 1.877 360 A HA -0.068 4.266 4.320 0.023 0.000 0.216 360 A C 2.150 179.635 177.584 -0.164 0.000 1.186 360 A CA 1.817 53.750 52.037 -0.174 0.000 0.620 360 A CB -0.713 18.273 19.000 -0.024 0.000 0.822 360 A HN 0.671 nan 8.150 nan 0.000 0.443 361 L N -0.027 121.207 121.223 0.018 0.000 2.012 361 L HA -0.143 4.211 4.340 0.023 0.000 0.210 361 L C 2.647 179.536 176.870 0.031 0.000 1.073 361 L CA 2.628 57.526 54.840 0.097 0.000 0.748 361 L CB -0.852 41.253 42.059 0.077 0.000 0.891 361 L HN 0.379 nan 8.230 nan 0.000 0.431 362 S N -0.725 114.959 115.700 -0.027 0.000 2.370 362 S HA -0.156 4.329 4.470 0.023 0.000 0.226 362 S C 2.058 176.620 174.600 -0.063 0.000 1.033 362 S CA 1.372 59.550 58.200 -0.037 0.000 1.011 362 S CB -0.886 62.286 63.200 -0.046 0.000 0.852 362 S HN 0.669 nan 8.310 nan 0.000 0.457 363 G N -0.454 108.255 108.800 -0.152 0.000 2.421 363 G HA2 -0.165 3.809 3.960 0.023 0.000 0.216 363 G HA3 -0.165 3.809 3.960 0.023 0.000 0.216 363 G C 1.145 175.958 174.900 -0.146 0.000 1.171 363 G CA 0.961 45.937 45.100 -0.208 0.000 0.775 363 G HN 0.596 nan 8.290 nan 0.000 0.543 364 Y N 1.100 121.400 120.300 -0.000 0.000 2.352 364 Y HA -0.043 4.521 4.550 0.023 0.000 0.292 364 Y C 3.083 178.983 175.900 0.000 0.000 1.136 364 Y CA 1.065 59.166 58.100 0.002 0.000 1.227 364 Y CB -0.430 38.033 38.460 0.006 0.000 0.991 364 Y HN 0.319 nan 8.280 nan 0.000 0.545 365 Q N -0.309 119.568 119.800 0.128 0.000 2.049 365 Q HA -0.143 4.211 4.340 0.023 0.000 0.198 365 Q C 1.950 177.976 176.000 0.044 0.000 0.971 365 Q CA 1.158 57.004 55.803 0.072 0.000 0.833 365 Q CB -0.083 28.679 28.738 0.040 0.000 0.896 365 Q HN 0.345 nan 8.270 nan 0.000 0.434 366 E N 1.004 121.218 120.200 0.024 0.000 2.153 366 E HA -0.138 4.226 4.350 0.023 0.000 0.194 366 E C 0.898 177.511 176.600 0.022 0.000 0.988 366 E CA 0.959 57.366 56.400 0.011 0.000 0.811 366 E CB -0.036 29.658 29.700 -0.009 0.000 0.746 366 E HN 0.350 nan 8.360 nan 0.000 0.466 367 D N -0.008 120.417 120.400 0.041 0.000 2.340 367 D HA 0.036 4.690 4.640 0.023 0.000 0.217 367 D C -0.298 176.039 176.300 0.061 0.000 1.081 367 D CA -0.083 53.948 54.000 0.051 0.000 0.842 367 D CB -0.245 40.595 40.800 0.066 0.000 0.934 367 D HN 0.152 nan 8.370 nan 0.000 0.511 368 N N 1.298 120.034 118.700 0.060 0.000 2.735 368 N HA -0.184 4.570 4.740 0.023 0.000 0.248 368 N C -0.625 174.916 175.510 0.051 0.000 1.083 368 N CA 0.396 53.474 53.050 0.048 0.000 0.703 368 N CB -0.618 37.887 38.487 0.030 0.000 1.005 368 N HN 0.083 nan 8.380 nan 0.000 0.550 369 D N 0.066 120.516 120.400 0.084 0.000 2.563 369 D HA 0.441 5.095 4.640 0.023 0.000 0.222 369 D C 1.072 177.367 176.300 -0.008 0.000 1.145 369 D CA 0.283 54.310 54.000 0.045 0.000 1.001 369 D CB 0.152 41.020 40.800 0.113 0.000 1.049 369 D HN 0.377 nan 8.370 nan 0.000 0.515 370 A N 3.442 126.257 122.820 -0.008 0.000 1.940 370 A HA -0.172 4.163 4.320 0.023 0.000 0.219 370 A C 2.089 179.643 177.584 -0.051 0.000 1.176 370 A CA 0.933 52.961 52.037 -0.015 0.000 0.631 370 A CB -0.462 18.535 19.000 -0.004 0.000 0.814 370 A HN 0.604 nan 8.150 nan 0.000 0.446 371 L N -1.387 119.790 121.223 -0.077 0.000 2.017 371 L HA -0.165 4.189 4.340 0.023 0.000 0.208 371 L C 2.458 179.225 176.870 -0.173 0.000 1.073 371 L CA 1.676 56.457 54.840 -0.097 0.000 0.745 371 L CB -0.207 41.799 42.059 -0.088 0.000 0.894 371 L HN 0.271 nan 8.230 nan 0.000 0.432 372 M N -0.563 118.843 119.600 -0.322 0.000 2.254 372 M HA -0.073 4.421 4.480 0.023 0.000 0.265 372 M C 2.432 178.429 176.300 -0.506 0.000 1.066 372 M CA 1.519 56.448 55.300 -0.619 0.000 1.123 372 M CB -1.444 30.354 32.600 -1.338 0.000 1.388 372 M HN 0.463 nan 8.290 nan 0.000 0.425 373 A N -0.687 121.980 122.820 -0.255 0.000 1.877 373 A HA -0.161 4.173 4.320 0.023 0.000 0.216 373 A C 2.388 179.991 177.584 0.032 0.000 1.186 373 A CA 2.380 54.429 52.037 0.019 0.000 0.620 373 A CB -1.162 17.887 19.000 0.081 0.000 0.822 373 A HN 0.433 nan 8.150 nan 0.000 0.443 374 T N -1.067 113.489 114.554 0.004 0.000 2.821 374 T HA -0.115 4.249 4.350 0.023 0.000 0.267 374 T C 1.909 176.640 174.700 0.052 0.000 1.046 374 T CA 1.777 63.909 62.100 0.052 0.000 1.139 374 T CB -0.228 68.665 68.868 0.041 0.000 0.871 374 T HN 0.575 nan 8.240 nan 0.000 0.454 375 E N 0.499 120.689 120.200 -0.017 0.000 2.150 375 E HA -0.067 4.298 4.350 0.023 0.000 0.193 375 E C 2.134 178.747 176.600 0.022 0.000 0.985 375 E CA 1.494 57.881 56.400 -0.021 0.000 0.814 375 E CB -0.666 28.986 29.700 -0.080 0.000 0.752 375 E HN 0.400 nan 8.360 nan 0.000 0.466 376 T N 0.758 115.339 114.554 0.046 0.000 2.821 376 T HA -0.057 4.307 4.350 0.023 0.000 0.267 376 T C 1.732 176.519 174.700 0.145 0.000 1.046 376 T CA 1.187 63.354 62.100 0.112 0.000 1.139 376 T CB -0.156 68.824 68.868 0.187 0.000 0.871 376 T HN 0.142 nan 8.240 nan 0.000 0.454 377 L N 0.354 121.688 121.223 0.185 0.000 2.056 377 L HA -0.050 4.304 4.340 0.023 0.000 0.207 377 L C 2.758 179.787 176.870 0.266 0.000 1.078 377 L CA 0.976 56.008 54.840 0.319 0.000 0.749 377 L CB -0.416 41.876 42.059 0.388 0.000 0.901 377 L HN 0.065 nan 8.230 nan 0.000 0.433 378 K N 0.536 121.039 120.400 0.171 0.000 2.103 378 K HA -0.146 4.188 4.320 0.023 0.000 0.207 378 K C 2.112 178.722 176.600 0.017 0.000 1.048 378 K CA 1.279 57.611 56.287 0.074 0.000 0.930 378 K CB -0.354 32.149 32.500 0.004 0.000 0.716 378 K HN 0.313 nan 8.250 nan 0.000 0.444 379 R N 0.155 120.669 120.500 0.023 0.000 2.127 379 R HA -0.094 4.260 4.340 0.023 0.000 0.238 379 R C 2.248 178.532 176.300 -0.027 0.000 1.134 379 R CA 1.334 57.430 56.100 -0.007 0.000 0.975 379 R CB -0.261 30.047 30.300 0.013 0.000 0.865 379 R HN 0.179 nan 8.270 nan 0.000 0.447 380 A N 0.041 122.867 122.820 0.010 0.000 1.878 380 A HA -0.147 4.187 4.320 0.023 0.000 0.213 380 A C 1.921 179.417 177.584 -0.146 0.000 1.192 380 A CA 0.680 52.712 52.037 -0.007 0.000 0.619 380 A CB -0.609 18.475 19.000 0.141 0.000 0.837 380 A HN 0.397 nan 8.150 nan 0.000 0.446 381 Y N 0.869 120.889 120.300 -0.466 0.000 2.224 381 Y HA -0.134 4.430 4.550 0.023 0.000 0.289 381 Y C 2.328 178.008 175.900 -0.365 0.000 1.146 381 Y CA 1.802 59.475 58.100 -0.713 0.000 1.182 381 Y CB -0.187 37.690 38.460 -0.972 0.000 0.983 381 Y HN 0.215 nan 8.280 nan 0.000 0.524 382 R N -0.250 120.047 120.500 -0.340 0.000 2.235 382 R HA -0.016 4.338 4.340 0.023 0.000 0.213 382 R C 0.399 176.517 176.300 -0.304 0.000 1.059 382 R CA 0.917 56.810 56.100 -0.345 0.000 0.997 382 R CB -0.555 29.639 30.300 -0.176 0.000 0.884 382 R HN 0.170 nan 8.270 nan 0.000 0.462 383 T N 1.609 116.009 114.554 -0.256 0.000 2.853 383 T HA -0.037 4.327 4.350 0.023 0.000 0.298 383 T C -0.109 174.458 174.700 -0.221 0.000 0.978 383 T CA -0.020 61.961 62.100 -0.197 0.000 1.152 383 T CB 0.891 69.669 68.868 -0.150 0.000 0.914 383 T HN -0.017 nan 8.240 nan 0.000 0.539 384 D N 3.247 123.540 120.400 -0.178 0.000 2.374 384 D HA 0.114 4.769 4.640 0.023 0.000 0.240 384 D C 1.145 177.367 176.300 -0.130 0.000 1.229 384 D CA -0.672 53.231 54.000 -0.161 0.000 0.895 384 D CB 0.461 41.184 40.800 -0.128 0.000 1.046 384 D HN 0.346 nan 8.370 nan 0.000 0.498 385 V N 1.664 121.497 119.914 -0.134 0.000 3.646 385 V HA 0.085 4.219 4.120 0.023 0.000 0.277 385 V C 1.772 177.826 176.094 -0.067 0.000 1.274 385 V CA 0.130 62.368 62.300 -0.104 0.000 1.164 385 V CB -0.055 31.697 31.823 -0.118 0.000 0.926 385 V HN 0.286 nan 8.190 nan 0.000 0.442 386 E N 2.504 122.664 120.200 -0.066 0.000 2.147 386 E HA -0.143 4.221 4.350 0.023 0.000 0.199 386 E C -0.152 176.449 176.600 0.002 0.000 1.005 386 E CA 2.409 58.785 56.400 -0.040 0.000 0.810 386 E CB -1.456 28.218 29.700 -0.044 0.000 0.736 386 E HN 0.505 nan 8.360 nan 0.000 0.460 387 P HA -0.104 nan 4.420 nan 0.000 0.216 387 P C 1.199 178.627 177.300 0.213 0.000 1.150 387 P CA 1.321 64.495 63.100 0.123 0.000 0.837 387 P CB -0.028 31.748 31.700 0.127 0.000 0.786 388 I N -1.513 119.148 120.570 0.151 0.000 2.252 388 I HA -0.194 3.990 4.170 0.023 0.000 0.245 388 I C 2.179 178.345 176.117 0.080 0.000 1.102 388 I CA 1.193 62.600 61.300 0.178 0.000 1.385 388 I CB -0.600 37.435 38.000 0.059 0.000 1.064 388 I HN -0.103 nan 8.210 nan 0.000 0.414 389 L N 0.551 121.788 121.223 0.024 0.000 2.027 389 L HA -0.154 4.200 4.340 0.023 0.000 0.206 389 L C 2.904 179.773 176.870 -0.001 0.000 1.074 389 L CA 1.359 56.197 54.840 -0.004 0.000 0.745 389 L CB -0.943 41.097 42.059 -0.031 0.000 0.898 389 L HN 0.212 nan 8.230 nan 0.000 0.433 390 A N 0.211 123.032 122.820 0.002 0.000 1.902 390 A HA -0.241 4.093 4.320 0.023 0.000 0.217 390 A C 2.218 179.780 177.584 -0.036 0.000 1.181 390 A CA 1.888 53.918 52.037 -0.011 0.000 0.623 390 A CB -0.453 18.544 19.000 -0.006 0.000 0.818 390 A HN 0.395 nan 8.150 nan 0.000 0.443 391 E N 0.356 120.523 120.200 -0.056 0.000 2.072 391 E HA -0.038 4.326 4.350 0.023 0.000 0.191 391 E C 1.992 178.533 176.600 -0.097 0.000 0.985 391 E CA 1.567 57.870 56.400 -0.161 0.000 0.801 391 E CB -0.506 28.952 29.700 -0.404 0.000 0.750 391 E HN 0.445 nan 8.360 nan 0.000 0.452 392 A N 0.823 123.623 122.820 -0.034 0.000 1.908 392 A HA -0.203 4.131 4.320 0.023 0.000 0.218 392 A C 2.253 179.834 177.584 -0.004 0.000 1.181 392 A CA 1.743 53.775 52.037 -0.008 0.000 0.627 392 A CB -0.485 18.523 19.000 0.015 0.000 0.818 392 A HN 0.213 nan 8.150 nan 0.000 0.445 393 R N -1.197 119.300 120.500 -0.006 0.000 2.062 393 R HA -0.087 4.267 4.340 0.023 0.000 0.231 393 R C 2.562 178.858 176.300 -0.006 0.000 1.136 393 R CA 1.414 57.515 56.100 0.002 0.000 0.948 393 R CB -0.355 29.944 30.300 -0.002 0.000 0.845 393 R HN 0.552 nan 8.270 nan 0.000 0.430 394 R N 1.111 121.596 120.500 -0.025 0.000 2.103 394 R HA -0.151 4.203 4.340 0.023 0.000 0.242 394 R C 2.103 178.387 176.300 -0.027 0.000 1.142 394 R CA 1.638 57.719 56.100 -0.031 0.000 0.960 394 R CB -0.033 30.232 30.300 -0.059 0.000 0.858 394 R HN 0.167 nan 8.270 nan 0.000 0.439 395 R N -0.770 119.708 120.500 -0.036 0.000 2.189 395 R HA -0.039 4.315 4.340 0.023 0.000 0.218 395 R C 1.501 177.802 176.300 0.002 0.000 1.074 395 R CA 1.596 57.681 56.100 -0.025 0.000 0.991 395 R CB 0.089 30.367 30.300 -0.036 0.000 0.883 395 R HN 0.355 nan 8.270 nan 0.000 0.457 396 T N -3.554 111.009 114.554 0.014 0.000 3.186 396 T HA 0.308 4.673 4.350 0.023 0.000 0.257 396 T C 1.079 175.798 174.700 0.032 0.000 1.029 396 T CA 0.237 62.356 62.100 0.032 0.000 0.916 396 T CB 1.121 70.021 68.868 0.053 0.000 1.041 396 T HN 0.328 nan 8.240 nan 0.000 0.562 397 G N -0.007 108.811 108.800 0.031 0.000 2.157 397 G HA2 -0.036 3.938 3.960 0.023 0.000 0.239 397 G HA3 -0.036 3.938 3.960 0.023 0.000 0.239 397 G C 0.428 175.355 174.900 0.044 0.000 0.982 397 G CA -0.299 44.830 45.100 0.048 0.000 0.650 397 G HN 0.994 nan 8.290 nan 0.000 0.527 398 G N -0.445 108.371 108.800 0.026 0.000 2.583 398 G HA2 0.838 4.812 3.960 0.023 0.000 0.280 398 G HA3 0.838 4.812 3.960 0.023 0.000 0.280 398 G C 0.197 175.107 174.900 0.017 0.000 1.376 398 G CA 0.210 45.322 45.100 0.020 0.000 1.043 398 G HN 1.500 nan 8.290 nan 0.000 0.538 399 A N -1.310 121.517 122.820 0.012 0.000 2.312 399 A HA 0.567 4.901 4.320 0.023 0.000 0.326 399 A C 1.159 178.743 177.584 0.001 0.000 1.172 399 A CA -0.497 51.547 52.037 0.011 0.000 0.821 399 A CB 1.604 20.616 19.000 0.020 0.000 1.166 399 A HN 0.652 nan 8.150 nan 0.000 0.493 400 V N 1.170 121.082 119.914 -0.003 0.000 2.295 400 V HA -0.104 4.030 4.120 0.023 0.000 0.246 400 V C 0.832 176.923 176.094 -0.006 0.000 1.049 400 V CA 2.415 64.709 62.300 -0.010 0.000 1.024 400 V CB -0.309 31.507 31.823 -0.013 0.000 0.648 400 V HN 0.893 nan 8.190 nan 0.000 0.447 401 D N -0.534 119.867 120.400 0.001 0.000 2.432 401 D HA 0.197 4.851 4.640 0.023 0.000 0.265 401 D C -1.600 174.708 176.300 0.015 0.000 1.160 401 D CA -2.155 51.847 54.000 0.004 0.000 0.911 401 D CB 1.788 42.592 40.800 0.007 0.000 1.052 401 D HN 0.120 nan 8.370 nan 0.000 0.508 402 P HA -0.183 nan 4.420 nan 0.000 0.215 402 P C 1.599 178.927 177.300 0.046 0.000 1.157 402 P CA 0.652 63.760 63.100 0.014 0.000 0.874 402 P CB 0.586 32.275 31.700 -0.018 0.000 0.790 403 V N 0.620 120.551 119.914 0.029 0.000 2.358 403 V HA -0.204 3.930 4.120 0.023 0.000 0.246 403 V C 2.905 179.075 176.094 0.126 0.000 1.047 403 V CA 2.107 64.449 62.300 0.069 0.000 1.035 403 V CB -1.669 30.169 31.823 0.025 0.000 0.658 403 V HN 0.115 nan 8.190 nan 0.000 0.452 404 A N -0.264 122.599 122.820 0.073 0.000 1.902 404 A HA -0.227 4.107 4.320 0.023 0.000 0.217 404 A C 2.405 180.029 177.584 0.066 0.000 1.181 404 A CA 2.553 54.627 52.037 0.061 0.000 0.623 404 A CB -0.968 18.052 19.000 0.033 0.000 0.818 404 A HN 0.495 nan 8.150 nan 0.000 0.443 405 T N -1.581 113.015 114.554 0.070 0.000 2.777 405 T HA -0.149 4.215 4.350 0.023 0.000 0.266 405 T C 1.782 176.534 174.700 0.086 0.000 1.040 405 T CA 1.569 63.706 62.100 0.062 0.000 1.141 405 T CB -0.443 68.458 68.868 0.055 0.000 0.868 405 T HN 0.571 nan 8.240 nan 0.000 0.444 406 Y N 2.383 122.683 120.300 -0.000 0.000 2.128 406 Y HA -0.191 4.373 4.550 0.023 0.000 0.284 406 Y C 2.445 178.369 175.900 0.040 0.000 1.154 406 Y CA 1.396 59.500 58.100 0.006 0.000 1.149 406 Y CB -0.192 38.260 38.460 -0.014 0.000 0.976 406 Y HN 0.018 nan 8.280 nan 0.000 0.505 407 R N -0.144 120.368 120.500 0.019 0.000 2.092 407 R HA -0.080 4.274 4.340 0.023 0.000 0.231 407 R C 2.519 178.773 176.300 -0.076 0.000 1.119 407 R CA 1.016 57.076 56.100 -0.067 0.000 0.970 407 R CB -0.650 29.680 30.300 0.049 0.000 0.864 407 R HN 0.446 nan 8.270 nan 0.000 0.440 408 A N 1.254 124.057 122.820 -0.028 0.000 1.972 408 A HA -0.183 4.151 4.320 0.023 0.000 0.219 408 A C 2.222 179.783 177.584 -0.037 0.000 1.169 408 A CA 1.881 53.904 52.037 -0.022 0.000 0.635 408 A CB -0.496 18.503 19.000 -0.001 0.000 0.810 408 A HN 0.434 nan 8.150 nan 0.000 0.446 409 S N -1.304 114.364 115.700 -0.052 0.000 2.423 409 S HA 0.248 4.732 4.470 0.023 0.000 0.231 409 S C 1.608 176.176 174.600 -0.054 0.000 1.014 409 S CA 1.365 59.544 58.200 -0.036 0.000 0.965 409 S CB -0.738 62.453 63.200 -0.014 0.000 0.785 409 S HN 2.013 nan 8.310 nan 0.000 0.495 410 G N 0.222 108.951 108.800 -0.118 0.000 2.160 410 G HA2 -0.381 3.594 3.960 0.023 0.000 0.251 410 G HA3 -0.381 3.594 3.960 0.023 0.000 0.251 410 G C 0.229 175.060 174.900 -0.116 0.000 1.008 410 G CA 0.502 45.534 45.100 -0.113 0.000 0.724 410 G HN 0.643 nan 8.290 nan 0.000 0.514 411 Y N 0.917 121.044 120.300 -0.289 0.000 2.114 411 Y HA -0.206 4.358 4.550 0.023 0.000 0.282 411 Y C 2.793 178.614 175.900 -0.130 0.000 1.165 411 Y CA 2.826 60.806 58.100 -0.199 0.000 1.148 411 Y CB -0.186 38.151 38.460 -0.205 0.000 0.972 411 Y HN 0.342 nan 8.280 nan 0.000 0.504 412 R N 0.976 121.403 120.500 -0.121 0.000 2.083 412 R HA -0.168 4.186 4.340 0.023 0.000 0.237 412 R C 2.277 178.512 176.300 -0.108 0.000 1.137 412 R CA 1.951 58.031 56.100 -0.034 0.000 0.951 412 R CB -1.303 29.037 30.300 0.068 0.000 0.851 412 R HN 0.412 nan 8.270 nan 0.000 0.434 413 A N 0.798 123.556 122.820 -0.104 0.000 1.972 413 A HA -0.156 4.178 4.320 0.023 0.000 0.219 413 A C 2.267 179.780 177.584 -0.117 0.000 1.169 413 A CA 1.569 53.555 52.037 -0.084 0.000 0.635 413 A CB -0.654 18.307 19.000 -0.064 0.000 0.810 413 A HN 0.463 nan 8.150 nan 0.000 0.446 414 R N 0.326 120.717 120.500 -0.181 0.000 2.070 414 R HA -0.132 4.222 4.340 0.023 0.000 0.233 414 R C 1.997 178.162 176.300 -0.226 0.000 1.137 414 R CA 2.395 58.375 56.100 -0.201 0.000 0.945 414 R CB -0.652 29.498 30.300 -0.251 0.000 0.845 414 R HN 0.471 nan 8.270 nan 0.000 0.430 415 V N -1.301 118.402 119.914 -0.351 0.000 2.626 415 V HA 0.040 4.174 4.120 0.023 0.000 0.252 415 V C 2.381 178.406 176.094 -0.115 0.000 1.067 415 V CA 1.457 63.607 62.300 -0.250 0.000 1.081 415 V CB -0.975 30.665 31.823 -0.306 0.000 0.686 415 V HN 0.404 nan 8.190 nan 0.000 0.468 416 A N 0.765 123.526 122.820 -0.097 0.000 1.969 416 A HA 0.193 4.527 4.320 0.023 0.000 0.218 416 A C 2.356 179.918 177.584 -0.037 0.000 1.169 416 A CA 1.825 53.836 52.037 -0.043 0.000 0.635 416 A CB -0.748 18.234 19.000 -0.030 0.000 0.810 416 A HN 0.892 nan 8.150 nan 0.000 0.445 417 A N -0.408 122.380 122.820 -0.053 0.000 2.169 417 A HA 0.051 4.385 4.320 0.023 0.000 0.212 417 A C 1.688 179.253 177.584 -0.032 0.000 1.153 417 A CA 1.130 53.144 52.037 -0.038 0.000 0.756 417 A CB -0.217 18.757 19.000 -0.043 0.000 0.813 417 A HN 0.636 nan 8.150 nan 0.000 0.471 418 E N -0.609 119.567 120.200 -0.040 0.000 2.389 418 E HA 0.087 4.451 4.350 0.023 0.000 0.199 418 E C 0.079 176.674 176.600 -0.008 0.000 0.978 418 E CA -0.010 56.376 56.400 -0.025 0.000 0.912 418 E CB 0.324 30.003 29.700 -0.034 0.000 0.907 418 E HN 0.420 nan 8.360 nan 0.000 0.494 419 R N 1.877 122.372 120.500 -0.009 0.000 2.445 419 R HA 0.359 4.713 4.340 0.023 0.000 0.308 419 R C -2.661 173.645 176.300 0.011 0.000 0.961 419 R CA -1.979 54.126 56.100 0.009 0.000 0.862 419 R CB 1.172 31.482 30.300 0.015 0.000 1.144 419 R HN -0.128 nan 8.270 nan 0.000 0.447 420 P HA 0.173 nan 4.420 nan 0.000 0.287 420 P C -0.927 176.385 177.300 0.020 0.000 1.294 420 P CA -0.246 62.864 63.100 0.016 0.000 0.776 420 P CB 1.445 33.156 31.700 0.017 0.000 0.889 421 A N 2.696 125.528 122.820 0.019 0.000 2.287 421 A HA 0.302 4.636 4.320 0.023 0.000 0.273 421 A C 1.612 179.208 177.584 0.021 0.000 1.091 421 A CA -0.046 52.005 52.037 0.023 0.000 0.817 421 A CB -0.017 18.998 19.000 0.026 0.000 1.069 421 A HN 0.474 nan 8.150 nan 0.000 0.492 422 S N -1.102 114.610 115.700 0.020 0.000 2.370 422 S HA -0.033 4.451 4.470 0.023 0.000 0.226 422 S C 0.792 175.402 174.600 0.017 0.000 1.033 422 S CA 1.683 59.892 58.200 0.016 0.000 1.011 422 S CB -0.609 62.598 63.200 0.013 0.000 0.852 422 S HN 1.536 nan 8.310 nan 0.000 0.457 423 V N -2.561 117.366 119.914 0.021 0.000 2.777 423 V HA 0.983 5.117 4.120 0.023 0.000 0.306 423 V C -0.685 175.424 176.094 0.024 0.000 1.112 423 V CA -0.568 61.745 62.300 0.021 0.000 0.917 423 V CB 1.245 33.082 31.823 0.023 0.000 1.018 423 V HN 0.343 nan 8.190 nan 0.000 0.426 424 A N 0.000 122.833 122.820 0.021 0.000 2.254 424 A HA 0.000 4.334 4.320 0.023 0.000 0.244 424 A CA 0.000 52.049 52.037 0.021 0.000 0.836 424 A CB 0.000 19.012 19.000 0.020 0.000 0.831 424 A HN 0.000 nan 8.150 nan 0.000 0.486