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 3m0h_1_A 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 HMIDQFHNVT 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 0.036 0.000 0.967 4 F CA 0.000 58.009 58.000 0.015 0.000 1.383 4 F CB 0.000 39.006 39.000 0.009 0.000 1.145 5 R N 1.224 121.839 120.500 0.191 0.000 2.096 5 R HA 0.104 4.441 4.340 -0.006 0.000 0.235 5 R C 0.455 176.863 176.300 0.180 0.000 1.127 5 R CA 1.059 57.263 56.100 0.174 0.000 0.968 5 R CB 0.120 30.461 30.300 0.069 0.000 0.861 5 R HN 0.304 nan 8.270 nan 0.000 0.440 6 I N 1.006 121.653 120.570 0.129 0.000 2.378 6 I HA 0.257 4.424 4.170 -0.006 0.000 0.291 6 I C 0.180 176.338 176.117 0.069 0.000 0.992 6 I CA -1.733 59.619 61.300 0.086 0.000 1.154 6 I CB 1.101 39.117 38.000 0.027 0.000 1.315 6 I HN -0.080 nan 8.210 nan 0.000 0.448 7 A N 6.198 129.048 122.820 0.050 0.000 2.567 7 A HA 0.029 4.345 4.320 -0.006 0.000 0.240 7 A C 1.275 178.809 177.584 -0.083 0.000 1.053 7 A CA 0.149 52.188 52.037 0.003 0.000 0.755 7 A CB 0.080 19.086 19.000 0.009 0.000 0.978 7 A HN 0.826 nan 8.150 nan 0.000 0.507 8 Q N 1.149 120.835 119.800 -0.190 0.000 2.170 8 Q HA -0.203 4.133 4.340 -0.006 0.000 0.203 8 Q C 1.262 177.172 176.000 -0.149 0.000 0.976 8 Q CA 1.548 57.191 55.803 -0.265 0.000 0.858 8 Q CB -0.105 28.380 28.738 -0.422 0.000 0.907 8 Q HN 1.008 nan 8.270 nan 0.000 0.433 9 D N 0.101 120.442 120.400 -0.100 0.000 2.219 9 D HA -0.116 4.521 4.640 -0.006 0.000 0.205 9 D C 1.767 178.035 176.300 -0.053 0.000 0.970 9 D CA 0.838 54.798 54.000 -0.067 0.000 0.851 9 D CB -0.271 40.502 40.800 -0.045 0.000 0.943 9 D HN 0.102 nan 8.370 nan 0.000 0.488 10 V N 0.740 120.625 119.914 -0.048 0.000 2.379 10 V HA -0.175 3.942 4.120 -0.006 0.000 0.245 10 V C 2.925 178.996 176.094 -0.039 0.000 1.044 10 V CA 1.048 63.328 62.300 -0.034 0.000 1.036 10 V CB -0.230 31.579 31.823 -0.022 0.000 0.664 10 V HN 0.097 nan 8.190 nan 0.000 0.453 11 V N 0.560 120.442 119.914 -0.055 0.000 2.343 11 V HA -0.255 3.861 4.120 -0.006 0.000 0.247 11 V C 2.724 178.785 176.094 -0.056 0.000 1.051 11 V CA 2.042 64.309 62.300 -0.055 0.000 1.036 11 V CB -1.192 30.583 31.823 -0.079 0.000 0.654 11 V HN 0.545 nan 8.190 nan 0.000 0.451 12 A N 0.284 123.063 122.820 -0.068 0.000 1.877 12 A HA -0.266 4.050 4.320 -0.006 0.000 0.216 12 A C 2.417 179.975 177.584 -0.043 0.000 1.186 12 A CA 2.159 54.161 52.037 -0.059 0.000 0.620 12 A CB -0.584 18.377 19.000 -0.066 0.000 0.822 12 A HN 0.509 nan 8.150 nan 0.000 0.443 13 R N -0.546 119.931 120.500 -0.039 0.000 2.081 13 R HA -0.150 4.186 4.340 -0.006 0.000 0.235 13 R C 1.816 178.101 176.300 -0.025 0.000 1.131 13 R CA 1.703 57.785 56.100 -0.029 0.000 0.960 13 R CB -0.205 30.080 30.300 -0.026 0.000 0.856 13 R HN 0.423 nan 8.270 nan 0.000 0.436 14 E N 0.471 120.656 120.200 -0.024 0.000 2.150 14 E HA -0.123 4.223 4.350 -0.006 0.000 0.193 14 E C 1.619 178.207 176.600 -0.021 0.000 0.985 14 E CA 0.861 57.250 56.400 -0.019 0.000 0.814 14 E CB -0.279 29.412 29.700 -0.014 0.000 0.752 14 E HN 0.385 nan 8.360 nan 0.000 0.466 15 N N 1.286 119.970 118.700 -0.028 0.000 2.171 15 N HA -0.108 4.629 4.740 -0.006 0.000 0.184 15 N C 1.293 176.786 175.510 -0.029 0.000 1.021 15 N CA 0.969 54.001 53.050 -0.030 0.000 0.854 15 N CB -0.250 38.214 38.487 -0.038 0.000 0.994 15 N HN 0.132 nan 8.380 nan 0.000 0.426 16 D N 0.352 120.735 120.400 -0.029 0.000 2.144 16 D HA -0.133 4.504 4.640 -0.006 0.000 0.199 16 D C 1.862 178.149 176.300 -0.022 0.000 0.984 16 D CA 0.609 54.593 54.000 -0.027 0.000 0.834 16 D CB -0.150 40.635 40.800 -0.026 0.000 0.955 16 D HN 0.271 nan 8.370 nan 0.000 0.465 17 R N 0.687 121.175 120.500 -0.020 0.000 2.127 17 R HA -0.053 4.284 4.340 -0.006 0.000 0.238 17 R C 1.310 177.601 176.300 -0.015 0.000 1.134 17 R CA 1.048 57.138 56.100 -0.016 0.000 0.975 17 R CB 0.168 30.460 30.300 -0.014 0.000 0.865 17 R HN 0.104 nan 8.270 nan 0.000 0.447 18 R N -1.136 119.354 120.500 -0.016 0.000 2.432 18 R HA 0.236 4.573 4.340 -0.006 0.000 0.260 18 R C 1.612 177.902 176.300 -0.017 0.000 0.935 18 R CA 0.317 56.408 56.100 -0.015 0.000 1.080 18 R CB 0.713 31.005 30.300 -0.014 0.000 1.155 18 R HN 0.113 nan 8.270 nan 0.000 0.531 19 A N 0.888 123.695 122.820 -0.021 0.000 1.902 19 A HA -0.206 4.110 4.320 -0.006 0.000 0.217 19 A C 2.152 179.724 177.584 -0.019 0.000 1.181 19 A CA 2.017 54.038 52.037 -0.026 0.000 0.623 19 A CB -0.501 18.481 19.000 -0.029 0.000 0.818 19 A HN 0.275 nan 8.150 nan 0.000 0.443 20 S N -0.464 115.227 115.700 -0.014 0.000 2.356 20 S HA -0.069 4.397 4.470 -0.006 0.000 0.223 20 S C 2.215 176.813 174.600 -0.003 0.000 1.032 20 S CA 1.721 59.915 58.200 -0.009 0.000 1.005 20 S CB -0.525 62.670 63.200 -0.009 0.000 0.867 20 S HN 0.848 nan 8.310 nan 0.000 0.449 21 A N 1.325 124.143 122.820 -0.004 0.000 1.902 21 A HA -0.007 4.309 4.320 -0.006 0.000 0.217 21 A C 2.169 179.758 177.584 0.009 0.000 1.181 21 A CA 1.688 53.724 52.037 -0.000 0.000 0.623 21 A CB -0.933 18.065 19.000 -0.004 0.000 0.818 21 A HN 0.580 nan 8.150 nan 0.000 0.443 22 L N 0.036 121.263 121.223 0.006 0.000 2.046 22 L HA -0.150 4.187 4.340 -0.006 0.000 0.208 22 L C 2.258 179.155 176.870 0.045 0.000 1.077 22 L CA 2.666 57.518 54.840 0.019 0.000 0.747 22 L CB -0.607 41.447 42.059 -0.009 0.000 0.896 22 L HN 0.461 nan 8.230 nan 0.000 0.432 23 K N -0.793 119.619 120.400 0.020 0.000 2.009 23 K HA -0.208 4.109 4.320 -0.006 0.000 0.210 23 K C 1.980 178.620 176.600 0.065 0.000 1.049 23 K CA 1.715 58.023 56.287 0.035 0.000 0.929 23 K CB -0.092 32.412 32.500 0.008 0.000 0.714 23 K HN 0.341 nan 8.250 nan 0.000 0.440 24 E N 1.117 121.340 120.200 0.037 0.000 2.058 24 E HA -0.191 4.155 4.350 -0.006 0.000 0.194 24 E C 1.814 178.433 176.600 0.032 0.000 0.997 24 E CA 1.266 57.682 56.400 0.028 0.000 0.801 24 E CB -0.302 29.404 29.700 0.010 0.000 0.746 24 E HN 0.428 nan 8.360 nan 0.000 0.450 25 D N -0.292 120.131 120.400 0.039 0.000 2.123 25 D HA -0.134 4.502 4.640 -0.006 0.000 0.200 25 D C 1.945 178.270 176.300 0.043 0.000 0.976 25 D CA 0.696 54.711 54.000 0.026 0.000 0.831 25 D CB -0.429 40.383 40.800 0.021 0.000 0.974 25 D HN 0.215 nan 8.370 nan 0.000 0.469 26 Y N 1.881 122.162 120.300 -0.032 0.000 2.163 26 Y HA -0.152 4.394 4.550 -0.007 0.000 0.288 26 Y C 2.172 178.054 175.900 -0.030 0.000 1.136 26 Y CA 1.630 59.711 58.100 -0.032 0.000 1.147 26 Y CB 0.079 38.522 38.460 -0.028 0.000 0.987 26 Y HN -0.064 nan 8.280 nan 0.000 0.509 27 E N -0.243 120.042 120.200 0.141 0.000 2.110 27 E HA -0.195 4.151 4.350 -0.006 0.000 0.193 27 E C 2.314 178.894 176.600 -0.034 0.000 0.988 27 E CA 0.876 57.310 56.400 0.057 0.000 0.804 27 E CB -0.273 29.473 29.700 0.077 0.000 0.745 27 E HN 0.574 nan 8.360 nan 0.000 0.458 28 A N 1.157 123.956 122.820 -0.034 0.000 1.898 28 A HA -0.156 4.160 4.320 -0.006 0.000 0.216 28 A C 2.153 179.681 177.584 -0.092 0.000 1.181 28 A CA 0.984 52.990 52.037 -0.052 0.000 0.620 28 A CB -0.495 18.482 19.000 -0.039 0.000 0.819 28 A HN 0.234 nan 8.150 nan 0.000 0.442 29 L N 0.211 121.353 121.223 -0.134 0.000 2.083 29 L HA 0.007 4.343 4.340 -0.006 0.000 0.209 29 L C 2.338 179.078 176.870 -0.217 0.000 1.083 29 L CA 2.236 56.969 54.840 -0.179 0.000 0.752 29 L CB -1.041 40.885 42.059 -0.223 0.000 0.899 29 L HN 0.291 nan 8.230 nan 0.000 0.433 30 G N -1.027 107.604 108.800 -0.281 0.000 2.422 30 G HA2 -0.251 3.706 3.960 -0.006 0.000 0.218 30 G HA3 -0.251 3.706 3.960 -0.006 0.000 0.218 30 G C 1.584 176.404 174.900 -0.133 0.000 1.146 30 G CA 0.787 45.737 45.100 -0.250 0.000 0.769 30 G HN 0.628 nan 8.290 nan 0.000 0.547 31 A N 1.024 123.785 122.820 -0.098 0.000 1.898 31 A HA -0.087 4.230 4.320 -0.006 0.000 0.216 31 A C 2.213 179.758 177.584 -0.066 0.000 1.181 31 A CA 1.815 53.813 52.037 -0.064 0.000 0.620 31 A CB -0.565 18.406 19.000 -0.047 0.000 0.819 31 A HN 0.441 nan 8.150 nan 0.000 0.442 32 N N 0.439 119.092 118.700 -0.078 0.000 2.084 32 N HA -0.121 4.615 4.740 -0.006 0.000 0.190 32 N C 1.773 177.240 175.510 -0.072 0.000 1.030 32 N CA 1.619 54.626 53.050 -0.072 0.000 0.849 32 N CB -0.268 38.171 38.487 -0.080 0.000 1.012 32 N HN 0.495 nan 8.380 nan 0.000 0.423 33 L N 0.813 121.981 121.223 -0.092 0.000 2.083 33 L HA -0.112 4.225 4.340 -0.006 0.000 0.209 33 L C 2.740 179.572 176.870 -0.064 0.000 1.083 33 L CA 1.187 55.976 54.840 -0.085 0.000 0.752 33 L CB -0.565 41.426 42.059 -0.113 0.000 0.899 33 L HN 0.191 nan 8.230 nan 0.000 0.433 34 A N 0.176 122.958 122.820 -0.063 0.000 1.902 34 A HA -0.214 4.102 4.320 -0.006 0.000 0.217 34 A C 2.340 179.903 177.584 -0.035 0.000 1.181 34 A CA 1.449 53.459 52.037 -0.045 0.000 0.623 34 A CB -0.498 18.477 19.000 -0.041 0.000 0.818 34 A HN 0.326 nan 8.150 nan 0.000 0.443 35 R N -0.881 119.598 120.500 -0.036 0.000 2.241 35 R HA -0.044 4.293 4.340 -0.006 0.000 0.224 35 R C 1.611 177.896 176.300 -0.025 0.000 1.101 35 R CA 1.212 57.295 56.100 -0.028 0.000 0.995 35 R CB -0.153 30.129 30.300 -0.030 0.000 0.870 35 R HN 0.464 nan 8.270 nan 0.000 0.463 36 R N -0.747 119.735 120.500 -0.029 0.000 2.334 36 R HA 0.120 4.456 4.340 -0.006 0.000 0.216 36 R C 0.738 177.027 176.300 -0.020 0.000 0.905 36 R CA 0.475 56.561 56.100 -0.023 0.000 1.064 36 R CB 0.913 31.196 30.300 -0.028 0.000 1.046 36 R HN 0.284 nan 8.270 nan 0.000 0.508 37 G N 0.710 109.497 108.800 -0.023 0.000 2.137 37 G HA2 -0.233 3.724 3.960 -0.006 0.000 0.237 37 G HA3 -0.233 3.724 3.960 -0.006 0.000 0.237 37 G C -0.119 174.767 174.900 -0.024 0.000 1.002 37 G CA -0.002 45.086 45.100 -0.020 0.000 0.702 37 G HN 0.141 nan 8.290 nan 0.000 0.515 38 V N 0.483 120.378 119.914 -0.033 0.000 2.555 38 V HA 0.556 4.672 4.120 -0.006 0.000 0.302 38 V C -0.356 175.711 176.094 -0.044 0.000 1.038 38 V CA -0.905 61.372 62.300 -0.039 0.000 0.887 38 V CB 2.003 33.797 31.823 -0.049 0.000 0.991 38 V HN 0.298 nan 8.190 nan 0.000 0.434 39 D N 3.513 123.891 120.400 -0.037 0.000 2.380 39 D HA 0.203 4.839 4.640 -0.006 0.000 0.230 39 D C 0.987 177.262 176.300 -0.041 0.000 1.154 39 D CA -0.167 53.814 54.000 -0.031 0.000 0.859 39 D CB 1.305 42.097 40.800 -0.013 0.000 1.045 39 D HN 0.558 nan 8.370 nan 0.000 0.495 40 I N 3.166 123.694 120.570 -0.069 0.000 2.315 40 I HA -0.279 3.888 4.170 -0.006 0.000 0.251 40 I C 1.776 177.890 176.117 -0.005 0.000 1.125 40 I CA 1.312 62.551 61.300 -0.102 0.000 1.392 40 I CB 0.327 38.171 38.000 -0.260 0.000 1.065 40 I HN 0.349 nan 8.210 nan 0.000 0.424 41 E N 1.288 121.512 120.200 0.041 0.000 2.110 41 E HA -0.191 4.155 4.350 -0.006 0.000 0.193 41 E C 1.993 178.622 176.600 0.048 0.000 0.988 41 E CA 1.639 58.089 56.400 0.084 0.000 0.804 41 E CB -0.271 29.472 29.700 0.071 0.000 0.745 41 E HN 0.559 nan 8.360 nan 0.000 0.458 42 A N -0.056 122.776 122.820 0.020 0.000 1.930 42 A HA -0.106 4.211 4.320 -0.006 0.000 0.217 42 A C 2.455 180.040 177.584 0.002 0.000 1.175 42 A CA 1.561 53.605 52.037 0.011 0.000 0.627 42 A CB -0.605 18.395 19.000 -0.000 0.000 0.815 42 A HN 0.192 nan 8.150 nan 0.000 0.443 43 V N -0.399 119.505 119.914 -0.017 0.000 2.307 43 V HA -0.200 3.917 4.120 -0.006 0.000 0.245 43 V C 2.710 178.799 176.094 -0.009 0.000 1.045 43 V CA 2.400 64.673 62.300 -0.045 0.000 1.024 43 V CB -1.366 30.410 31.823 -0.078 0.000 0.651 43 V HN 0.577 nan 8.190 nan 0.000 0.449 44 T N 0.712 115.288 114.554 0.036 0.000 2.720 44 T HA -0.183 4.164 4.350 -0.006 0.000 0.268 44 T C 2.056 176.788 174.700 0.055 0.000 1.037 44 T CA 1.649 63.792 62.100 0.073 0.000 1.144 44 T CB -0.459 68.499 68.868 0.150 0.000 0.864 44 T HN 0.564 nan 8.240 nan 0.000 0.444 45 A N 1.556 124.405 122.820 0.048 0.000 1.972 45 A HA -0.112 4.204 4.320 -0.006 0.000 0.219 45 A C 2.268 179.881 177.584 0.047 0.000 1.169 45 A CA 1.420 53.482 52.037 0.043 0.000 0.635 45 A CB -0.337 18.687 19.000 0.039 0.000 0.810 45 A HN 0.458 nan 8.150 nan 0.000 0.446 46 K N -0.673 119.762 120.400 0.058 0.000 2.137 46 K HA 0.048 4.364 4.320 -0.006 0.000 0.202 46 K C 1.832 178.539 176.600 0.178 0.000 1.052 46 K CA 1.019 57.372 56.287 0.110 0.000 0.961 46 K CB -0.204 32.362 32.500 0.110 0.000 0.741 46 K HN 0.280 nan 8.250 nan 0.000 0.452 47 V N 2.929 122.927 119.914 0.140 0.000 2.343 47 V HA -0.248 3.869 4.120 -0.006 0.000 0.247 47 V C 2.238 178.373 176.094 0.068 0.000 1.051 47 V CA 2.131 64.526 62.300 0.159 0.000 1.036 47 V CB -0.633 31.228 31.823 0.062 0.000 0.654 47 V HN 0.475 nan 8.190 nan 0.000 0.451 48 E N -0.218 120.003 120.200 0.034 0.000 2.472 48 E HA -0.183 4.163 4.350 -0.006 0.000 0.200 48 E C 1.529 178.076 176.600 -0.087 0.000 1.046 48 E CA 0.720 57.129 56.400 0.014 0.000 0.871 48 E CB -0.072 29.651 29.700 0.039 0.000 0.806 48 E HN 0.382 nan 8.360 nan 0.000 0.533 49 K N 0.332 120.610 120.400 -0.203 0.000 2.358 49 K HA 0.142 4.458 4.320 -0.006 0.000 0.200 49 K C -0.486 175.498 176.600 -1.027 0.000 1.030 49 K CA -0.266 55.701 56.287 -0.534 0.000 1.097 49 K CB 0.141 32.517 32.500 -0.206 0.000 0.862 49 K HN 0.117 nan 8.250 nan 0.000 0.534 50 F N 1.630 121.101 119.950 -0.798 0.000 2.424 50 F HA 0.293 4.817 4.527 -0.006 0.000 0.356 50 F C -0.613 174.772 175.800 -0.691 0.000 1.110 50 F CA -0.817 56.722 58.000 -0.768 0.000 1.161 50 F CB 0.257 38.812 39.000 -0.742 0.000 1.115 50 F HN -0.225 nan 8.300 nan 0.000 0.507 51 F N 5.270 124.742 119.950 -0.796 0.000 2.546 51 F HA 0.674 5.198 4.527 -0.006 0.000 0.320 51 F C -0.539 174.941 175.800 -0.534 0.000 1.076 51 F CA -1.443 56.273 58.000 -0.474 0.000 0.928 51 F CB 1.586 40.428 39.000 -0.263 0.000 1.189 51 F HN 0.216 nan 8.300 nan 0.000 0.465 52 V N 2.002 121.911 119.914 -0.009 0.000 2.686 52 V HA 0.847 4.963 4.120 -0.006 0.000 0.306 52 V C -0.706 175.425 176.094 0.062 0.000 1.065 52 V CA -0.818 61.523 62.300 0.068 0.000 0.894 52 V CB 1.528 33.444 31.823 0.155 0.000 1.004 52 V HN 1.042 nan 8.190 nan 0.000 0.424 53 A N 5.337 128.200 122.820 0.072 0.000 2.440 53 A HA 0.589 4.906 4.320 -0.006 0.000 0.251 53 A C -0.114 177.444 177.584 -0.044 0.000 1.089 53 A CA 0.212 52.251 52.037 0.003 0.000 0.779 53 A CB 1.002 20.018 19.000 0.026 0.000 1.022 53 A HN 1.555 nan 8.150 nan 0.000 0.492 54 V N 4.926 124.775 119.914 -0.108 0.000 2.439 54 V HA 0.534 4.651 4.120 -0.006 0.000 0.282 54 V C -2.222 173.691 176.094 -0.302 0.000 1.039 54 V CA -2.157 60.036 62.300 -0.177 0.000 0.913 54 V CB 1.692 33.421 31.823 -0.156 0.000 0.983 54 V HN 0.838 nan 8.190 nan 0.000 0.460 55 P HA 0.189 nan 4.420 nan 0.000 0.287 55 P C 0.624 177.474 177.300 -0.750 0.000 1.281 55 P CA -0.098 62.338 63.100 -1.106 0.000 0.781 55 P CB 1.594 32.166 31.700 -1.879 0.000 0.903 56 S N 2.992 118.447 115.700 -0.408 0.000 2.399 56 S HA -0.180 4.287 4.470 -0.006 0.000 0.231 56 S C 1.511 176.147 174.600 0.059 0.000 1.022 56 S CA 0.727 58.911 58.200 -0.027 0.000 0.983 56 S CB -1.431 61.903 63.200 0.223 0.000 0.803 56 S HN 0.691 nan 8.310 nan 0.000 0.480 57 W N 1.746 123.141 121.300 0.158 0.000 2.961 57 W HA 0.537 5.193 4.660 -0.006 0.000 0.240 57 W C 1.652 178.161 176.519 -0.016 0.000 1.305 57 W CA -0.168 57.243 57.345 0.110 0.000 1.465 57 W CB -0.677 28.946 29.460 0.272 0.000 1.135 57 W HN 0.227 nan 8.180 nan 0.000 0.688 58 G N 0.641 109.236 108.800 -0.341 0.000 2.986 58 G HA2 -0.048 3.909 3.960 -0.006 0.000 0.213 58 G HA3 -0.048 3.909 3.960 -0.006 0.000 0.213 58 G C 1.121 176.063 174.900 0.071 0.000 1.156 58 G CA 0.532 45.525 45.100 -0.179 0.000 0.763 58 G HN 0.266 nan 8.290 nan 0.000 0.547 59 V N 0.886 120.804 119.914 0.007 0.000 2.871 59 V HA 0.341 4.457 4.120 -0.006 0.000 0.256 59 V C 1.455 177.602 176.094 0.087 0.000 1.082 59 V CA 1.260 63.578 62.300 0.029 0.000 1.105 59 V CB -0.320 31.512 31.823 0.015 0.000 0.713 59 V HN 0.238 nan 8.190 nan 0.000 0.473 60 G N -0.379 108.490 108.800 0.114 0.000 2.437 60 G HA2 0.443 4.399 3.960 -0.006 0.000 0.319 60 G HA3 0.443 4.399 3.960 -0.006 0.000 0.319 60 G C -0.340 174.660 174.900 0.166 0.000 1.158 60 G CA -0.184 44.988 45.100 0.120 0.000 0.899 60 G HN 0.230 nan 8.290 nan 0.000 0.502 61 T N 0.519 115.164 114.554 0.151 0.000 2.916 61 T HA 0.437 4.784 4.350 -0.006 0.000 0.303 61 T C 1.027 175.833 174.700 0.177 0.000 1.025 61 T CA 0.599 62.806 62.100 0.178 0.000 1.142 61 T CB 1.093 70.053 68.868 0.153 0.000 0.947 61 T HN 0.713 nan 8.240 nan 0.000 0.544 62 G N 0.775 109.708 108.800 0.221 0.000 2.532 62 G HA2 0.742 4.699 3.960 -0.006 0.000 0.291 62 G HA3 0.742 4.699 3.960 -0.006 0.000 0.291 62 G C -0.094 174.848 174.900 0.069 0.000 1.349 62 G CA -0.358 44.852 45.100 0.182 0.000 1.038 62 G HN 0.996 nan 8.290 nan 0.000 0.518 63 G N -2.099 106.674 108.800 -0.044 0.000 2.645 63 G HA2 0.674 4.630 3.960 -0.006 0.000 0.292 63 G HA3 0.674 4.630 3.960 -0.006 0.000 0.292 63 G C -0.475 174.380 174.900 -0.075 0.000 1.415 63 G CA 0.379 45.456 45.100 -0.038 0.000 0.785 63 G HN 1.119 nan 8.290 nan 0.000 0.483 64 T N -2.834 111.710 114.554 -0.016 0.000 2.870 64 T HA 0.459 4.805 4.350 -0.006 0.000 0.277 64 T C 1.468 176.137 174.700 -0.051 0.000 1.000 64 T CA -0.187 61.916 62.100 0.006 0.000 0.982 64 T CB 1.652 70.610 68.868 0.151 0.000 1.249 64 T HN 0.814 nan 8.240 nan 0.000 0.589 65 R N -0.631 119.801 120.500 -0.113 0.000 2.285 65 R HA 0.099 4.435 4.340 -0.006 0.000 0.213 65 R C 1.122 177.213 176.300 -0.349 0.000 1.068 65 R CA 1.069 57.018 56.100 -0.251 0.000 1.004 65 R CB -0.689 29.405 30.300 -0.343 0.000 0.873 65 R HN 0.510 nan 8.270 nan 0.000 0.467 66 F N 0.896 120.832 119.950 -0.024 0.000 2.387 66 F HA 0.383 4.907 4.527 -0.005 0.000 0.294 66 F C 1.107 176.859 175.800 -0.079 0.000 1.093 66 F CA 0.630 58.615 58.000 -0.025 0.000 1.420 66 F CB 0.397 39.402 39.000 0.009 0.000 1.086 66 F HN 0.221 nan 8.300 nan 0.000 0.531 67 A N -0.409 122.423 122.820 0.020 0.000 2.549 67 A HA 0.633 4.949 4.320 -0.006 0.000 0.291 67 A C -1.259 176.107 177.584 -0.363 0.000 1.034 67 A CA -0.858 51.032 52.037 -0.245 0.000 0.655 67 A CB 0.937 19.676 19.000 -0.435 0.000 1.299 67 A HN 0.055 nan 8.150 nan 0.000 0.427 68 R N 0.145 120.335 120.500 -0.518 0.000 2.575 68 R HA 0.717 5.054 4.340 -0.006 0.000 0.293 68 R C -2.116 173.883 176.300 -0.502 0.000 0.983 68 R CA -0.491 55.398 56.100 -0.352 0.000 0.887 68 R CB 0.901 31.103 30.300 -0.163 0.000 1.184 68 R HN 0.581 nan 8.270 nan 0.000 0.445 69 F N 5.649 125.628 119.950 0.049 0.000 2.366 69 F HA 0.347 4.871 4.527 -0.005 0.000 0.357 69 F C -1.667 174.165 175.800 0.052 0.000 1.107 69 F CA -2.044 55.985 58.000 0.048 0.000 1.208 69 F CB 1.053 40.083 39.000 0.050 0.000 1.464 69 F HN 0.314 nan 8.300 nan 0.000 0.501 70 P HA 0.186 nan 4.420 nan 0.000 0.269 70 P C 0.356 177.734 177.300 0.129 0.000 1.209 70 P CA 0.098 63.272 63.100 0.123 0.000 0.776 70 P CB 1.424 33.169 31.700 0.075 0.000 0.876 71 G N 1.129 109.997 108.800 0.115 0.000 2.606 71 G HA2 0.534 4.490 3.960 -0.006 0.000 0.262 71 G HA3 0.534 4.490 3.960 -0.006 0.000 0.262 71 G C -0.290 174.659 174.900 0.081 0.000 1.394 71 G CA -0.393 44.767 45.100 0.101 0.000 1.044 71 G HN 0.669 nan 8.290 nan 0.000 0.553 72 T N -3.556 111.040 114.554 0.071 0.000 2.899 72 T HA 0.460 4.806 4.350 -0.006 0.000 0.284 72 T C 1.188 175.920 174.700 0.053 0.000 1.004 72 T CA 0.688 62.819 62.100 0.053 0.000 1.043 72 T CB 1.109 70.000 68.868 0.038 0.000 1.013 72 T HN 2.162 nan 8.240 nan 0.000 0.518 73 G N 1.254 110.075 108.800 0.035 0.000 2.273 73 G HA2 -0.197 3.759 3.960 -0.006 0.000 0.280 73 G HA3 -0.197 3.759 3.960 -0.006 0.000 0.280 73 G C -0.061 174.872 174.900 0.055 0.000 1.047 73 G CA -0.134 44.983 45.100 0.029 0.000 0.869 73 G HN 0.884 nan 8.290 nan 0.000 0.502 74 E N 0.346 120.582 120.200 0.060 0.000 2.384 74 E HA 0.196 4.542 4.350 -0.006 0.000 0.266 74 E C -1.939 174.702 176.600 0.068 0.000 1.012 74 E CA -1.535 54.907 56.400 0.070 0.000 0.901 74 E CB 0.405 30.142 29.700 0.062 0.000 0.967 74 E HN 0.222 nan 8.360 nan 0.000 0.435 75 P HA 0.047 nan 4.420 nan 0.000 0.265 75 P C 0.470 177.816 177.300 0.078 0.000 1.193 75 P CA 0.184 63.336 63.100 0.087 0.000 0.765 75 P CB 0.528 32.285 31.700 0.096 0.000 0.823 76 R N 1.568 122.120 120.500 0.087 0.000 2.153 76 R HA 0.203 4.540 4.340 -0.006 0.000 0.218 76 R C 1.259 177.618 176.300 0.099 0.000 1.072 76 R CA 0.951 57.102 56.100 0.085 0.000 0.990 76 R CB -0.089 30.264 30.300 0.089 0.000 0.889 76 R HN 0.668 nan 8.270 nan 0.000 0.452 77 G N -0.769 108.103 108.800 0.119 0.000 2.494 77 G HA2 0.101 4.057 3.960 -0.006 0.000 0.308 77 G HA3 0.101 4.057 3.960 -0.006 0.000 0.308 77 G C -0.272 174.688 174.900 0.100 0.000 1.263 77 G CA -0.685 44.488 45.100 0.121 0.000 0.840 77 G HN -0.020 nan 8.290 nan 0.000 0.479 78 I N -0.270 120.319 120.570 0.032 0.000 2.286 78 I HA 0.063 4.229 4.170 -0.006 0.000 0.248 78 I C 2.280 178.320 176.117 -0.128 0.000 1.115 78 I CA 1.523 62.778 61.300 -0.074 0.000 1.392 78 I CB -0.449 37.428 38.000 -0.204 0.000 1.065 78 I HN 0.380 nan 8.210 nan 0.000 0.418 79 F N 0.767 120.787 119.950 0.116 0.000 2.171 79 F HA -0.172 4.351 4.527 -0.006 0.000 0.300 79 F C 2.310 178.167 175.800 0.095 0.000 1.090 79 F CA 1.556 59.618 58.000 0.103 0.000 1.293 79 F CB -0.938 38.113 39.000 0.084 0.000 1.013 79 F HN 0.108 nan 8.300 nan 0.000 0.486 80 D N 0.139 120.685 120.400 0.242 0.000 2.144 80 D HA -0.112 4.525 4.640 -0.006 0.000 0.200 80 D C 2.104 178.492 176.300 0.148 0.000 0.978 80 D CA 1.044 55.150 54.000 0.178 0.000 0.833 80 D CB -0.242 40.645 40.800 0.144 0.000 0.961 80 D HN 0.231 nan 8.370 nan 0.000 0.470 81 K N 0.129 120.600 120.400 0.118 0.000 2.097 81 K HA -0.032 4.285 4.320 -0.006 0.000 0.206 81 K C 2.245 178.888 176.600 0.071 0.000 1.049 81 K CA 0.533 56.873 56.287 0.089 0.000 0.933 81 K CB -0.067 32.482 32.500 0.081 0.000 0.717 81 K HN 0.162 nan 8.250 nan 0.000 0.442 82 L N 1.092 122.362 121.223 0.077 0.000 2.056 82 L HA -0.204 4.132 4.340 -0.006 0.000 0.207 82 L C 1.844 178.753 176.870 0.065 0.000 1.078 82 L CA 1.040 55.916 54.840 0.058 0.000 0.749 82 L CB -0.435 41.679 42.059 0.092 0.000 0.901 82 L HN 0.160 nan 8.230 nan 0.000 0.433 83 D N 0.091 120.562 120.400 0.119 0.000 2.123 83 D HA -0.182 4.454 4.640 -0.006 0.000 0.196 83 D C 1.762 178.140 176.300 0.130 0.000 0.992 83 D CA 1.233 55.315 54.000 0.137 0.000 0.833 83 D CB -0.163 40.751 40.800 0.189 0.000 0.954 83 D HN 0.293 nan 8.370 nan 0.000 0.455 84 D N -0.478 120.003 120.400 0.136 0.000 2.149 84 D HA -0.066 4.570 4.640 -0.006 0.000 0.201 84 D C 2.132 178.415 176.300 -0.028 0.000 0.972 84 D CA 0.387 54.445 54.000 0.098 0.000 0.835 84 D CB -0.482 40.399 40.800 0.136 0.000 0.966 84 D HN 0.209 nan 8.370 nan 0.000 0.476 85 C N 1.030 120.313 119.300 -0.029 0.000 2.422 85 C HA -0.001 4.456 4.460 -0.006 0.000 0.279 85 C C 2.834 177.769 174.990 -0.092 0.000 1.305 85 C CA 0.654 59.625 59.018 -0.079 0.000 1.757 85 C CB -0.965 26.724 27.740 -0.085 0.000 1.962 85 C HN 0.352 nan 8.230 nan 0.000 0.499 86 A N 0.158 122.938 122.820 -0.066 0.000 1.972 86 A HA -0.080 4.236 4.320 -0.006 0.000 0.219 86 A C 2.243 179.779 177.584 -0.080 0.000 1.169 86 A CA 1.926 53.923 52.037 -0.067 0.000 0.635 86 A CB -0.532 18.450 19.000 -0.030 0.000 0.810 86 A HN 0.388 nan 8.150 nan 0.000 0.446 87 V N 0.216 120.053 119.914 -0.129 0.000 2.307 87 V HA -0.251 3.866 4.120 -0.006 0.000 0.245 87 V C 2.406 178.411 176.094 -0.147 0.000 1.045 87 V CA 1.979 64.164 62.300 -0.192 0.000 1.024 87 V CB -0.669 30.911 31.823 -0.404 0.000 0.651 87 V HN 0.589 nan 8.190 nan 0.000 0.449 88 I N 0.110 120.585 120.570 -0.158 0.000 2.208 88 I HA -0.305 3.861 4.170 -0.006 0.000 0.245 88 I C 2.648 178.704 176.117 -0.101 0.000 1.097 88 I CA 1.918 63.130 61.300 -0.147 0.000 1.363 88 I CB -0.435 37.474 38.000 -0.153 0.000 1.051 88 I HN 0.364 nan 8.210 nan 0.000 0.413 89 Q N 1.214 120.957 119.800 -0.095 0.000 2.079 89 Q HA -0.257 4.079 4.340 -0.006 0.000 0.200 89 Q C 2.149 178.121 176.000 -0.047 0.000 0.974 89 Q CA 1.777 57.532 55.803 -0.080 0.000 0.840 89 Q CB -0.411 28.262 28.738 -0.109 0.000 0.898 89 Q HN 0.482 nan 8.270 nan 0.000 0.430 90 Q N -0.587 119.193 119.800 -0.034 0.000 2.096 90 Q HA -0.146 4.191 4.340 -0.006 0.000 0.204 90 Q C 1.956 177.955 176.000 -0.001 0.000 0.982 90 Q CA 1.686 57.495 55.803 0.011 0.000 0.850 90 Q CB -0.055 28.712 28.738 0.047 0.000 0.901 90 Q HN 0.527 nan 8.270 nan 0.000 0.422 91 L N -0.516 120.693 121.223 -0.024 0.000 2.162 91 L HA -0.058 4.279 4.340 -0.006 0.000 0.205 91 L C 2.589 179.447 176.870 -0.020 0.000 1.086 91 L CA 1.514 56.340 54.840 -0.022 0.000 0.778 91 L CB -0.387 41.654 42.059 -0.030 0.000 0.928 91 L HN 0.370 nan 8.230 nan 0.000 0.446 92 T N -4.857 109.682 114.554 -0.026 0.000 3.040 92 T HA 0.044 4.390 4.350 -0.006 0.000 0.252 92 T C 1.158 175.872 174.700 0.023 0.000 1.064 92 T CA -0.317 61.777 62.100 -0.010 0.000 1.110 92 T CB 0.201 69.056 68.868 -0.022 0.000 0.921 92 T HN 0.110 nan 8.240 nan 0.000 0.480 93 R N 0.358 120.871 120.500 0.020 0.000 3.863 93 R HA -0.158 4.178 4.340 -0.006 0.000 0.313 93 R C 0.871 177.259 176.300 0.147 0.000 1.202 93 R CA 0.882 57.015 56.100 0.054 0.000 0.852 93 R CB -2.412 27.931 30.300 0.073 0.000 1.292 93 R HN 0.716 nan 8.270 nan 0.000 0.519 94 A N -0.302 122.590 122.820 0.121 0.000 2.431 94 A HA 0.171 4.487 4.320 -0.006 0.000 0.239 94 A C 0.883 178.560 177.584 0.156 0.000 1.230 94 A CA 0.838 53.012 52.037 0.228 0.000 0.928 94 A CB 0.465 19.548 19.000 0.139 0.000 1.006 94 A HN 0.293 nan 8.150 nan 0.000 0.520 95 T N -2.559 111.998 114.554 0.005 0.000 3.630 95 T HA 0.336 4.682 4.350 -0.006 0.000 0.238 95 T C -1.863 172.733 174.700 -0.173 0.000 1.195 95 T CA -0.978 61.080 62.100 -0.070 0.000 1.433 95 T CB 0.918 69.743 68.868 -0.071 0.000 0.940 95 T HN 0.101 nan 8.240 nan 0.000 0.641 96 P HA -0.015 nan 4.420 nan 0.000 0.226 96 P C -0.083 177.034 177.300 -0.305 0.000 1.153 96 P CA 0.468 63.352 63.100 -0.360 0.000 0.777 96 P CB 0.066 31.403 31.700 -0.604 0.000 0.794 97 N N -0.915 117.635 118.700 -0.251 0.000 2.319 97 N HA 0.409 5.146 4.740 -0.006 0.000 0.305 97 N C -1.178 174.222 175.510 -0.182 0.000 1.103 97 N CA -0.911 52.003 53.050 -0.227 0.000 0.815 97 N CB 2.402 40.798 38.487 -0.151 0.000 1.288 97 N HN -0.312 nan 8.380 nan 0.000 0.493 98 V N 0.901 120.692 119.914 -0.205 0.000 2.628 98 V HA 0.426 4.542 4.120 -0.006 0.000 0.306 98 V C -0.332 175.791 176.094 0.048 0.000 1.045 98 V CA -0.721 61.514 62.300 -0.108 0.000 0.905 98 V CB 1.820 33.566 31.823 -0.128 0.000 0.997 98 V HN 0.658 nan 8.190 nan 0.000 0.436 99 S N 5.160 120.881 115.700 0.035 0.000 2.438 99 S HA 0.624 5.090 4.470 -0.006 0.000 0.293 99 S C -0.335 174.442 174.600 0.296 0.000 1.141 99 S CA -0.444 57.852 58.200 0.161 0.000 1.080 99 S CB 0.469 63.743 63.200 0.123 0.000 0.978 99 S HN 0.461 nan 8.310 nan 0.000 0.479 100 L N 3.421 124.852 121.223 0.348 0.000 2.360 100 L HA 0.498 4.834 4.340 -0.006 0.000 0.271 100 L C 0.121 177.240 176.870 0.415 0.000 1.057 100 L CA -0.694 54.368 54.840 0.370 0.000 0.803 100 L CB 0.801 42.992 42.059 0.220 0.000 1.207 100 L HN 0.581 nan 8.230 nan 0.000 0.445 101 H N 3.371 122.671 119.070 0.384 0.000 2.609 101 H HA 0.454 5.006 4.556 -0.006 0.000 0.344 101 H C -1.049 174.340 175.328 0.102 0.000 1.040 101 H CA -0.554 55.626 56.048 0.220 0.000 1.216 101 H CB 1.790 31.717 29.762 0.275 0.000 1.529 101 H HN 0.236 nan 8.280 nan 0.000 0.519 102 I N 6.848 127.497 120.570 0.131 0.000 2.412 102 I HA 0.193 4.360 4.170 -0.006 0.000 0.296 102 I C -1.625 174.551 176.117 0.097 0.000 0.987 102 I CA -2.599 58.768 61.300 0.112 0.000 1.180 102 I CB 1.802 39.818 38.000 0.026 0.000 1.340 102 I HN 0.460 nan 8.210 nan 0.000 0.455 103 P HA -0.024 nan 4.420 nan 0.000 0.249 103 P C 1.113 178.551 177.300 0.230 0.000 1.229 103 P CA 0.416 63.591 63.100 0.126 0.000 0.788 103 P CB 0.215 31.983 31.700 0.114 0.000 1.072 104 W N 1.940 123.329 121.300 0.148 0.000 2.318 104 W HA -0.114 4.543 4.660 -0.006 0.000 0.313 104 W C 1.011 177.606 176.519 0.126 0.000 1.221 104 W CA 1.171 58.595 57.345 0.131 0.000 1.266 104 W CB -1.672 27.878 29.460 0.151 0.000 1.150 104 W HN 0.119 nan 8.180 nan 0.000 0.496 105 D N -0.328 120.296 120.400 0.374 0.000 2.388 105 D HA 0.021 4.657 4.640 -0.006 0.000 0.221 105 D C 0.366 176.729 176.300 0.104 0.000 1.133 105 D CA 0.073 54.199 54.000 0.211 0.000 0.831 105 D CB -0.242 40.690 40.800 0.220 0.000 0.962 105 D HN 0.070 nan 8.370 nan 0.000 0.502 106 K N 1.266 121.741 120.400 0.125 0.000 2.472 106 K HA 0.293 4.609 4.320 -0.006 0.000 0.280 106 K C -0.418 176.221 176.600 0.065 0.000 1.028 106 K CA 0.066 56.400 56.287 0.078 0.000 1.045 106 K CB 0.372 32.926 32.500 0.091 0.000 0.902 106 K HN 0.065 nan 8.250 nan 0.000 0.478 107 A N 3.514 126.361 122.820 0.044 0.000 2.540 107 A HA 0.193 4.509 4.320 -0.006 0.000 0.291 107 A C -1.690 175.942 177.584 0.081 0.000 1.083 107 A CA -0.874 51.217 52.037 0.090 0.000 0.650 107 A CB 0.703 19.753 19.000 0.085 0.000 1.292 107 A HN 0.779 nan 8.150 nan 0.000 0.435 108 D N 0.627 121.106 120.400 0.133 0.000 2.412 108 D HA 0.325 4.961 4.640 -0.006 0.000 0.257 108 D C -1.530 174.816 176.300 0.075 0.000 1.217 108 D CA -0.943 53.113 54.000 0.094 0.000 0.897 108 D CB 0.875 41.737 40.800 0.104 0.000 1.132 108 D HN 0.090 nan 8.370 nan 0.000 0.493 109 P HA -0.209 nan 4.420 nan 0.000 0.216 109 P C 0.859 178.161 177.300 0.002 0.000 1.154 109 P CA 1.669 64.752 63.100 -0.028 0.000 0.865 109 P CB 0.166 31.842 31.700 -0.040 0.000 0.789 110 K N -0.365 120.054 120.400 0.032 0.000 2.097 110 K HA -0.168 4.149 4.320 -0.006 0.000 0.206 110 K C 2.072 178.726 176.600 0.089 0.000 1.049 110 K CA 1.363 57.678 56.287 0.048 0.000 0.933 110 K CB -0.332 32.191 32.500 0.039 0.000 0.717 110 K HN 0.292 nan 8.250 nan 0.000 0.442 111 E N 0.802 121.080 120.200 0.131 0.000 2.107 111 E HA -0.112 4.234 4.350 -0.006 0.000 0.191 111 E C 2.074 178.885 176.600 0.352 0.000 0.982 111 E CA 0.666 57.196 56.400 0.216 0.000 0.809 111 E CB -0.001 29.855 29.700 0.261 0.000 0.756 111 E HN 0.210 nan 8.360 nan 0.000 0.459 112 L N 0.904 122.281 121.223 0.256 0.000 1.994 112 L HA -0.215 4.121 4.340 -0.006 0.000 0.208 112 L C 2.555 179.581 176.870 0.260 0.000 1.071 112 L CA 1.148 56.092 54.840 0.173 0.000 0.745 112 L CB -0.353 41.628 42.059 -0.130 0.000 0.892 112 L HN 0.028 nan 8.230 nan 0.000 0.431 113 K N 0.596 121.081 120.400 0.142 0.000 2.063 113 K HA -0.162 4.155 4.320 -0.006 0.000 0.208 113 K C 1.980 178.713 176.600 0.221 0.000 1.048 113 K CA 1.678 58.102 56.287 0.228 0.000 0.928 113 K CB -0.394 32.172 32.500 0.109 0.000 0.713 113 K HN 0.251 nan 8.250 nan 0.000 0.442 114 A N 0.577 123.500 122.820 0.171 0.000 1.877 114 A HA -0.159 4.158 4.320 -0.006 0.000 0.216 114 A C 2.214 179.883 177.584 0.143 0.000 1.186 114 A CA 1.946 54.061 52.037 0.129 0.000 0.620 114 A CB -0.614 18.445 19.000 0.098 0.000 0.822 114 A HN 0.341 nan 8.150 nan 0.000 0.443 115 R N -0.004 120.629 120.500 0.221 0.000 2.075 115 R HA -0.017 4.320 4.340 -0.006 0.000 0.232 115 R C 2.163 178.559 176.300 0.158 0.000 1.126 115 R CA 1.893 58.125 56.100 0.221 0.000 0.963 115 R CB -1.366 29.173 30.300 0.399 0.000 0.858 115 R HN 0.379 nan 8.270 nan 0.000 0.435 116 G N 0.448 109.373 108.800 0.208 0.000 2.459 116 G HA2 -0.272 3.684 3.960 -0.006 0.000 0.217 116 G HA3 -0.272 3.684 3.960 -0.006 0.000 0.217 116 G C 1.008 175.902 174.900 -0.009 0.000 1.183 116 G CA 1.091 46.218 45.100 0.044 0.000 0.776 116 G HN 0.361 nan 8.290 nan 0.000 0.552 117 D N 1.101 121.532 120.400 0.051 0.000 2.123 117 D HA -0.071 4.566 4.640 -0.006 0.000 0.196 117 D C 2.809 179.099 176.300 -0.017 0.000 0.992 117 D CA 1.276 55.283 54.000 0.011 0.000 0.833 117 D CB -0.501 40.320 40.800 0.036 0.000 0.954 117 D HN 0.323 nan 8.370 nan 0.000 0.455 118 A N 0.481 123.301 122.820 0.001 0.000 1.972 118 A HA -0.088 4.229 4.320 -0.006 0.000 0.219 118 A C 2.254 179.802 177.584 -0.060 0.000 1.169 118 A CA 0.858 52.880 52.037 -0.024 0.000 0.635 118 A CB -0.544 18.457 19.000 0.001 0.000 0.810 118 A HN 0.230 nan 8.150 nan 0.000 0.446 119 L N -1.515 119.678 121.223 -0.050 0.000 2.567 119 L HA 0.240 4.577 4.340 -0.006 0.000 0.225 119 L C 1.476 178.282 176.870 -0.107 0.000 1.119 119 L CA 0.462 55.257 54.840 -0.076 0.000 0.871 119 L CB -0.071 41.961 42.059 -0.045 0.000 1.036 119 L HN 0.548 nan 8.230 nan 0.000 0.459 120 G N 1.057 109.792 108.800 -0.108 0.000 2.182 120 G HA2 -0.246 3.711 3.960 -0.006 0.000 0.248 120 G HA3 -0.246 3.711 3.960 -0.006 0.000 0.248 120 G C -0.186 174.618 174.900 -0.160 0.000 1.042 120 G CA -0.110 44.917 45.100 -0.121 0.000 0.775 120 G HN 0.211 nan 8.290 nan 0.000 0.501 121 L N -0.533 120.575 121.223 -0.192 0.000 2.333 121 L HA 0.859 5.195 4.340 -0.006 0.000 0.269 121 L C 0.963 177.595 176.870 -0.396 0.000 1.010 121 L CA -0.561 54.102 54.840 -0.294 0.000 0.818 121 L CB 2.045 43.909 42.059 -0.324 0.000 1.306 121 L HN 0.247 nan 8.230 nan 0.000 0.430 122 G N 0.250 108.778 108.800 -0.453 0.000 3.016 122 G HA2 0.747 4.703 3.960 -0.006 0.000 0.270 122 G HA3 0.747 4.703 3.960 -0.006 0.000 0.270 122 G C -1.609 172.877 174.900 -0.691 0.000 1.352 122 G CA -0.430 44.411 45.100 -0.432 0.000 1.060 122 G HN 0.273 nan 8.290 nan 0.000 0.538 123 F N -0.190 119.731 119.950 -0.049 0.000 2.540 123 F HA 0.390 4.913 4.527 -0.006 0.000 0.317 123 F C 0.338 176.106 175.800 -0.053 0.000 1.104 123 F CA -0.821 57.157 58.000 -0.037 0.000 0.913 123 F CB 2.370 41.361 39.000 -0.015 0.000 1.170 123 F HN 0.355 nan 8.300 nan 0.000 0.450 124 D N 1.007 121.482 120.400 0.124 0.000 2.475 124 D HA 0.531 5.167 4.640 -0.006 0.000 0.286 124 D C -0.167 176.166 176.300 0.054 0.000 1.205 124 D CA -0.279 53.756 54.000 0.059 0.000 1.092 124 D CB 1.396 42.234 40.800 0.064 0.000 1.147 124 D HN 0.621 nan 8.370 nan 0.000 0.575 125 A N 0.645 123.501 122.820 0.060 0.000 2.531 125 A HA 0.171 4.487 4.320 -0.006 0.000 0.236 125 A C 0.624 178.265 177.584 0.094 0.000 1.062 125 A CA 0.099 52.156 52.037 0.034 0.000 0.760 125 A CB 0.045 19.153 19.000 0.181 0.000 0.995 125 A HN 0.418 nan 8.150 nan 0.000 0.501 126 M N 1.995 121.621 119.600 0.042 0.000 2.228 126 M HA 0.220 4.697 4.480 -0.006 0.000 0.326 126 M C 0.059 176.393 176.300 0.056 0.000 1.122 126 M CA 0.178 55.524 55.300 0.077 0.000 1.161 126 M CB 0.191 32.847 32.600 0.093 0.000 1.437 126 M HN 0.677 nan 8.290 nan 0.000 0.465 127 N N 0.729 119.400 118.700 -0.048 0.000 2.410 127 N HA 0.318 5.054 4.740 -0.006 0.000 0.287 127 N C -0.972 174.313 175.510 -0.376 0.000 1.044 127 N CA -0.235 52.660 53.050 -0.259 0.000 0.881 127 N CB 1.919 40.053 38.487 -0.588 0.000 1.405 127 N HN 0.629 nan 8.380 nan 0.000 0.490 128 S N 1.468 117.071 115.700 -0.162 0.000 2.652 128 S HA 0.371 4.837 4.470 -0.006 0.000 0.270 128 S C -0.037 174.603 174.600 0.066 0.000 1.243 128 S CA -0.707 57.504 58.200 0.019 0.000 0.999 128 S CB 1.601 64.845 63.200 0.073 0.000 0.973 128 S HN 0.559 nan 8.310 nan 0.000 0.544 129 N N 0.673 119.434 118.700 0.102 0.000 2.609 129 N HA 0.257 4.993 4.740 -0.006 0.000 0.268 129 N C -0.669 174.397 175.510 -0.741 0.000 1.106 129 N CA -0.372 52.376 53.050 -0.505 0.000 0.823 129 N CB 1.284 39.320 38.487 -0.752 0.000 1.263 129 N HN 0.852 nan 8.380 nan 0.000 0.533 130 T N -0.016 114.157 114.554 -0.634 0.000 3.380 130 T HA 0.222 4.569 4.350 -0.006 0.000 0.289 130 T C 0.407 174.761 174.700 -0.578 0.000 1.012 130 T CA -0.489 61.108 62.100 -0.837 0.000 0.944 130 T CB -1.222 67.029 68.868 -1.028 0.000 1.172 130 T HN 0.255 nan 8.240 nan 0.000 0.502 131 F N 0.449 120.252 119.950 -0.245 0.000 2.661 131 F HA 0.660 5.184 4.527 -0.006 0.000 0.306 131 F C 0.127 175.929 175.800 0.003 0.000 1.094 131 F CA -1.072 56.830 58.000 -0.164 0.000 1.254 131 F CB -0.195 38.676 39.000 -0.215 0.000 1.040 131 F HN 0.305 nan 8.300 nan 0.000 0.562 132 S N -1.222 114.431 115.700 -0.078 0.000 2.547 132 S HA 0.436 4.902 4.470 -0.006 0.000 0.270 132 S C -1.717 172.908 174.600 0.041 0.000 1.150 132 S CA -0.967 57.256 58.200 0.038 0.000 0.850 132 S CB 1.962 65.189 63.200 0.046 0.000 1.118 132 S HN 0.021 nan 8.310 nan 0.000 0.461 133 D N 1.420 121.837 120.400 0.029 0.000 2.225 133 D HA 0.664 5.300 4.640 -0.006 0.000 0.248 133 D C 0.153 176.429 176.300 -0.040 0.000 1.096 133 D CA 0.063 54.034 54.000 -0.049 0.000 0.863 133 D CB 1.688 42.431 40.800 -0.096 0.000 1.156 133 D HN 0.851 nan 8.370 nan 0.000 0.450 134 A N 3.172 125.952 122.820 -0.065 0.000 2.282 134 A HA 0.644 4.960 4.320 -0.006 0.000 0.319 134 A C -2.309 175.252 177.584 -0.039 0.000 1.121 134 A CA -1.264 50.756 52.037 -0.029 0.000 0.836 134 A CB 0.421 19.405 19.000 -0.027 0.000 1.146 134 A HN 0.384 nan 8.150 nan 0.000 0.494 135 P HA 0.269 nan 4.420 nan 0.000 0.271 135 P C 0.723 178.005 177.300 -0.030 0.000 1.216 135 P CA 1.342 64.430 63.100 -0.020 0.000 0.776 135 P CB 0.956 32.657 31.700 0.001 0.000 0.881 136 G N 1.515 110.288 108.800 -0.045 0.000 2.176 136 G HA2 -0.229 3.727 3.960 -0.006 0.000 0.253 136 G HA3 -0.229 3.727 3.960 -0.006 0.000 0.253 136 G C 0.143 175.000 174.900 -0.072 0.000 0.979 136 G CA -0.244 44.827 45.100 -0.049 0.000 0.641 136 G HN 0.632 nan 8.290 nan 0.000 0.530 137 Q N -0.146 119.593 119.800 -0.102 0.000 2.337 137 Q HA 0.543 4.880 4.340 -0.006 0.000 0.270 137 Q C 1.624 177.521 176.000 -0.171 0.000 1.002 137 Q CA 0.193 55.912 55.803 -0.141 0.000 0.888 137 Q CB 1.167 29.765 28.738 -0.234 0.000 1.222 137 Q HN 0.563 nan 8.270 nan 0.000 0.400 138 A N 3.532 126.252 122.820 -0.167 0.000 2.066 138 A HA -0.067 4.249 4.320 -0.006 0.000 0.218 138 A C -0.134 177.060 177.584 -0.650 0.000 1.157 138 A CA 1.110 52.946 52.037 -0.335 0.000 0.670 138 A CB -0.049 18.792 19.000 -0.266 0.000 0.804 138 A HN 0.754 nan 8.150 nan 0.000 0.453 139 H N -1.827 117.119 119.070 -0.207 0.000 2.806 139 H HA 0.537 5.090 4.556 -0.006 0.000 0.367 139 H C -0.409 174.678 175.328 -0.403 0.000 1.136 139 H CA -0.251 55.646 56.048 -0.253 0.000 1.178 139 H CB 1.550 31.163 29.762 -0.248 0.000 1.718 139 H HN 0.105 nan 8.280 nan 0.000 0.540 140 S N 1.059 116.642 115.700 -0.195 0.000 2.586 140 S HA 0.139 4.605 4.470 -0.006 0.000 0.274 140 S C -0.188 174.308 174.600 -0.173 0.000 1.281 140 S CA -0.472 57.579 58.200 -0.247 0.000 1.035 140 S CB 0.373 63.509 63.200 -0.107 0.000 0.962 140 S HN 0.588 nan 8.310 nan 0.000 0.512 141 Y N 2.571 122.867 120.300 -0.007 0.000 2.493 141 Y HA 0.305 4.851 4.550 -0.006 0.000 0.275 141 Y C 1.844 177.755 175.900 0.018 0.000 1.183 141 Y CA -0.468 57.650 58.100 0.029 0.000 1.258 141 Y CB -0.506 37.936 38.460 -0.030 0.000 1.108 141 Y HN 0.732 nan 8.280 nan 0.000 0.521 142 K N 0.065 120.490 120.400 0.043 0.000 2.059 142 K HA -0.227 4.089 4.320 -0.006 0.000 0.212 142 K C 0.301 176.761 176.600 -0.233 0.000 1.050 142 K CA 1.945 58.117 56.287 -0.193 0.000 0.927 142 K CB -0.198 32.019 32.500 -0.472 0.000 0.714 142 K HN 0.305 nan 8.250 nan 0.000 0.447 143 Y N -0.205 120.205 120.300 0.183 0.000 2.571 143 Y HA 0.346 4.892 4.550 -0.006 0.000 0.275 143 Y C 0.604 176.509 175.900 0.008 0.000 1.179 143 Y CA 0.159 58.291 58.100 0.052 0.000 1.242 143 Y CB 1.003 39.426 38.460 -0.062 0.000 1.126 143 Y HN 0.312 nan 8.280 nan 0.000 0.524 144 G N -0.742 108.223 108.800 0.275 0.000 2.355 144 G HA2 0.226 4.183 3.960 -0.006 0.000 0.619 144 G HA3 0.226 4.183 3.960 -0.006 0.000 0.619 144 G C -0.036 175.068 174.900 0.340 0.000 1.337 144 G CA -0.242 44.990 45.100 0.220 0.000 0.993 144 G HN 0.272 nan 8.290 nan 0.000 0.599 145 S N -1.176 114.605 115.700 0.136 0.000 4.163 145 S HA 0.350 4.816 4.470 -0.006 0.000 0.164 145 S C 2.001 176.620 174.600 0.032 0.000 0.896 145 S CA 0.575 58.761 58.200 -0.023 0.000 1.125 145 S CB -0.251 62.609 63.200 -0.567 0.000 1.698 145 S HN 0.885 nan 8.310 nan 0.000 0.817 146 L N 2.809 124.010 121.223 -0.036 0.000 2.362 146 L HA 0.083 4.419 4.340 -0.006 0.000 0.219 146 L C 2.126 179.041 176.870 0.075 0.000 1.134 146 L CA 1.412 56.243 54.840 -0.014 0.000 0.807 146 L CB -0.462 41.544 42.059 -0.089 0.000 0.927 146 L HN 0.711 nan 8.230 nan 0.000 0.447 147 S N -3.300 112.489 115.700 0.149 0.000 2.578 147 S HA 0.047 4.514 4.470 -0.006 0.000 0.231 147 S C 0.708 175.398 174.600 0.151 0.000 0.994 147 S CA -0.596 57.707 58.200 0.171 0.000 0.956 147 S CB -0.286 63.040 63.200 0.210 0.000 0.870 147 S HN 0.300 nan 8.310 nan 0.000 0.494 148 H N 2.932 122.052 119.070 0.082 0.000 2.948 148 H HA 0.032 4.585 4.556 -0.006 0.000 0.351 148 H C 1.643 177.010 175.328 0.064 0.000 1.079 148 H CA 1.718 57.824 56.048 0.095 0.000 1.407 148 H CB 1.392 31.224 29.762 0.117 0.000 1.373 148 H HN 0.462 nan 8.280 nan 0.000 0.605 149 T N 1.060 115.638 114.554 0.039 0.000 2.915 149 T HA -0.174 4.172 4.350 -0.006 0.000 0.269 149 T C 0.944 175.767 174.700 0.205 0.000 1.071 149 T CA 0.775 62.931 62.100 0.093 0.000 1.132 149 T CB -0.102 68.759 68.868 -0.012 0.000 0.878 149 T HN 0.464 nan 8.240 nan 0.000 0.479 150 N N 1.051 120.029 118.700 0.464 0.000 2.411 150 N HA 0.521 5.257 4.740 -0.006 0.000 0.259 150 N C 1.138 176.664 175.510 0.028 0.000 1.103 150 N CA 0.330 53.486 53.050 0.176 0.000 0.954 150 N CB 0.971 39.497 38.487 0.065 0.000 1.085 150 N HN 0.223 nan 8.380 nan 0.000 0.485 151 A N 3.985 126.801 122.820 -0.006 0.000 1.908 151 A HA -0.164 4.153 4.320 -0.006 0.000 0.218 151 A C 2.111 179.626 177.584 -0.116 0.000 1.181 151 A CA 1.966 53.978 52.037 -0.041 0.000 0.627 151 A CB -1.154 17.828 19.000 -0.029 0.000 0.818 151 A HN 0.779 nan 8.150 nan 0.000 0.445 152 A N -1.200 121.499 122.820 -0.201 0.000 1.972 152 A HA -0.073 4.243 4.320 -0.006 0.000 0.219 152 A C 2.274 179.534 177.584 -0.540 0.000 1.169 152 A CA 2.244 54.068 52.037 -0.354 0.000 0.635 152 A CB -1.127 17.615 19.000 -0.429 0.000 0.810 152 A HN 0.448 nan 8.150 nan 0.000 0.446 153 T N -0.352 113.864 114.554 -0.564 0.000 2.777 153 T HA -0.099 4.247 4.350 -0.006 0.000 0.266 153 T C 2.041 176.680 174.700 -0.102 0.000 1.040 153 T CA 1.329 63.181 62.100 -0.412 0.000 1.141 153 T CB -0.206 68.330 68.868 -0.553 0.000 0.868 153 T HN 0.518 nan 8.240 nan 0.000 0.444 154 R N 1.167 121.626 120.500 -0.068 0.000 2.081 154 R HA 0.054 4.391 4.340 -0.006 0.000 0.235 154 R C 2.835 179.119 176.300 -0.028 0.000 1.131 154 R CA 1.278 57.373 56.100 -0.009 0.000 0.960 154 R CB -0.526 29.773 30.300 -0.002 0.000 0.856 154 R HN 0.356 nan 8.270 nan 0.000 0.436 155 A N 1.254 124.039 122.820 -0.058 0.000 1.933 155 A HA -0.245 4.072 4.320 -0.006 0.000 0.218 155 A C 2.140 179.716 177.584 -0.013 0.000 1.175 155 A CA 1.412 53.423 52.037 -0.044 0.000 0.628 155 A CB -0.496 18.469 19.000 -0.058 0.000 0.814 155 A HN 0.395 nan 8.150 nan 0.000 0.444 156 Q N -0.549 119.247 119.800 -0.006 0.000 2.084 156 Q HA -0.109 4.227 4.340 -0.006 0.000 0.202 156 Q C 2.140 178.220 176.000 0.133 0.000 0.978 156 Q CA 1.525 57.365 55.803 0.063 0.000 0.844 156 Q CB -0.324 28.457 28.738 0.073 0.000 0.898 156 Q HN 0.595 nan 8.270 nan 0.000 0.426 157 A N -0.090 122.812 122.820 0.138 0.000 1.930 157 A HA -0.089 4.228 4.320 -0.006 0.000 0.217 157 A C 2.180 179.791 177.584 0.046 0.000 1.175 157 A CA 1.258 53.341 52.037 0.078 0.000 0.627 157 A CB -0.550 18.409 19.000 -0.069 0.000 0.815 157 A HN 0.298 nan 8.150 nan 0.000 0.443 158 V N 0.117 120.035 119.914 0.008 0.000 2.295 158 V HA -0.234 3.883 4.120 -0.006 0.000 0.246 158 V C 2.625 178.712 176.094 -0.012 0.000 1.049 158 V CA 2.407 64.693 62.300 -0.023 0.000 1.024 158 V CB -0.639 31.159 31.823 -0.041 0.000 0.648 158 V HN 0.717 nan 8.190 nan 0.000 0.447 159 E N -0.105 120.102 120.200 0.011 0.000 2.110 159 E HA -0.266 4.081 4.350 -0.006 0.000 0.193 159 E C 2.197 178.805 176.600 0.014 0.000 0.988 159 E CA 1.678 58.081 56.400 0.004 0.000 0.804 159 E CB -0.492 29.219 29.700 0.018 0.000 0.745 159 E HN 0.756 nan 8.360 nan 0.000 0.458 160 H N 0.080 119.138 119.070 -0.021 0.000 2.353 160 H HA -0.046 4.506 4.556 -0.006 0.000 0.300 160 H C 1.614 176.912 175.328 -0.050 0.000 1.090 160 H CA 1.591 57.624 56.048 -0.025 0.000 1.327 160 H CB 0.052 29.809 29.762 -0.008 0.000 1.383 160 H HN 0.210 nan 8.280 nan 0.000 0.508 161 N N 0.671 119.291 118.700 -0.133 0.000 2.188 161 N HA -0.106 4.630 4.740 -0.006 0.000 0.184 161 N C 2.313 177.711 175.510 -0.186 0.000 1.018 161 N CA 0.823 53.764 53.050 -0.180 0.000 0.858 161 N CB 0.035 38.480 38.487 -0.070 0.000 0.989 161 N HN 0.383 nan 8.380 nan 0.000 0.426 162 L N 1.184 122.317 121.223 -0.149 0.000 2.093 162 L HA -0.126 4.211 4.340 -0.006 0.000 0.208 162 L C 2.464 179.229 176.870 -0.176 0.000 1.085 162 L CA 1.010 55.755 54.840 -0.158 0.000 0.755 162 L CB -0.369 41.617 42.059 -0.122 0.000 0.904 162 L HN 0.220 nan 8.230 nan 0.000 0.435 163 E N -0.230 119.865 120.200 -0.175 0.000 2.110 163 E HA -0.226 4.120 4.350 -0.006 0.000 0.193 163 E C 2.325 178.816 176.600 -0.182 0.000 0.988 163 E CA 1.446 57.749 56.400 -0.162 0.000 0.804 163 E CB 0.030 29.645 29.700 -0.141 0.000 0.745 163 E HN 0.532 nan 8.360 nan 0.000 0.458 164 C N 0.342 119.493 119.300 -0.248 0.000 2.425 164 C HA -0.076 4.380 4.460 -0.006 0.000 0.277 164 C C 2.510 177.454 174.990 -0.076 0.000 1.280 164 C CA 0.353 59.264 59.018 -0.178 0.000 1.744 164 C CB -0.799 26.812 27.740 -0.216 0.000 1.989 164 C HN 0.496 nan 8.230 nan 0.000 0.491 165 I N 0.628 121.110 120.570 -0.145 0.000 2.252 165 I HA -0.154 4.013 4.170 -0.006 0.000 0.245 165 I C 2.587 178.524 176.117 -0.301 0.000 1.102 165 I CA 1.271 62.393 61.300 -0.297 0.000 1.385 165 I CB -0.551 37.152 38.000 -0.496 0.000 1.064 165 I HN 0.316 nan 8.210 nan 0.000 0.414 166 E N 0.922 120.990 120.200 -0.221 0.000 2.077 166 E HA -0.180 4.166 4.350 -0.006 0.000 0.193 166 E C 2.278 178.822 176.600 -0.093 0.000 0.989 166 E CA 1.327 57.627 56.400 -0.167 0.000 0.800 166 E CB -0.234 29.385 29.700 -0.134 0.000 0.746 166 E HN 0.534 nan 8.360 nan 0.000 0.452 167 I N 0.542 121.070 120.570 -0.070 0.000 2.226 167 I HA -0.181 3.986 4.170 -0.006 0.000 0.245 167 I C 2.483 178.593 176.117 -0.012 0.000 1.100 167 I CA 1.281 62.551 61.300 -0.049 0.000 1.374 167 I CB -0.558 37.408 38.000 -0.056 0.000 1.057 167 I HN 0.113 nan 8.210 nan 0.000 0.413 168 G N 0.891 109.747 108.800 0.094 0.000 2.418 168 G HA2 -0.233 3.724 3.960 -0.006 0.000 0.217 168 G HA3 -0.233 3.724 3.960 -0.006 0.000 0.217 168 G C 1.718 176.811 174.900 0.322 0.000 1.158 168 G CA 0.569 45.822 45.100 0.255 0.000 0.771 168 G HN 0.317 nan 8.290 nan 0.000 0.545 169 K N 0.541 121.098 120.400 0.262 0.000 2.097 169 K HA 0.041 4.358 4.320 -0.006 0.000 0.206 169 K C 2.795 179.450 176.600 0.092 0.000 1.049 169 K CA 1.031 57.429 56.287 0.185 0.000 0.933 169 K CB -0.158 32.305 32.500 -0.062 0.000 0.717 169 K HN 0.287 nan 8.250 nan 0.000 0.442 170 A N 1.307 124.144 122.820 0.029 0.000 2.067 170 A HA -0.032 4.284 4.320 -0.006 0.000 0.217 170 A C 1.965 179.543 177.584 -0.011 0.000 1.156 170 A CA 0.887 52.924 52.037 -0.000 0.000 0.683 170 A CB -0.500 18.485 19.000 -0.025 0.000 0.808 170 A HN 0.456 nan 8.150 nan 0.000 0.455 171 I N -5.954 114.588 120.570 -0.046 0.000 3.968 171 I HA 0.509 4.675 4.170 -0.006 0.000 0.328 171 I C 1.135 177.281 176.117 0.048 0.000 1.290 171 I CA 0.680 61.912 61.300 -0.114 0.000 1.163 171 I CB 0.446 38.126 38.000 -0.534 0.000 1.024 171 I HN 0.293 nan 8.210 nan 0.000 0.413 172 G N 1.412 110.264 108.800 0.086 0.000 2.168 172 G HA2 -0.241 3.715 3.960 -0.006 0.000 0.197 172 G HA3 -0.241 3.715 3.960 -0.006 0.000 0.197 172 G C 0.294 175.239 174.900 0.075 0.000 0.997 172 G CA 0.168 45.337 45.100 0.115 0.000 0.658 172 G HN 0.506 nan 8.290 nan 0.000 0.513 173 S N -0.227 115.505 115.700 0.054 0.000 2.593 173 S HA 0.618 5.085 4.470 -0.006 0.000 0.269 173 S C 0.904 175.207 174.600 -0.496 0.000 1.334 173 S CA 0.257 58.375 58.200 -0.136 0.000 1.015 173 S CB 0.794 63.931 63.200 -0.107 0.000 0.912 173 S HN 0.182 nan 8.310 nan 0.000 0.541 174 K N 1.285 121.129 120.400 -0.926 0.000 2.619 174 K HA 0.469 4.785 4.320 -0.006 0.000 0.201 174 K C -0.580 174.996 176.600 -1.705 0.000 1.090 174 K CA -0.021 55.367 56.287 -1.498 0.000 1.063 174 K CB 0.741 32.867 32.500 -0.624 0.000 0.810 174 K HN 0.605 nan 8.250 nan 0.000 0.506 175 A N 0.672 122.489 122.820 -1.672 0.000 2.608 175 A HA 0.672 4.988 4.320 -0.006 0.000 0.292 175 A C -2.144 175.166 177.584 -0.457 0.000 1.066 175 A CA -0.727 50.766 52.037 -0.906 0.000 0.676 175 A CB 1.276 19.879 19.000 -0.661 0.000 1.277 175 A HN 0.088 nan 8.150 nan 0.000 0.413 176 L N 0.672 121.800 121.223 -0.158 0.000 2.381 176 L HA 0.775 5.112 4.340 -0.006 0.000 0.274 176 L C -0.576 176.314 176.870 0.033 0.000 0.988 176 L CA 0.264 55.132 54.840 0.046 0.000 0.824 176 L CB 2.122 44.279 42.059 0.162 0.000 1.263 176 L HN 0.652 nan 8.230 nan 0.000 0.410 177 T N 4.547 119.179 114.554 0.130 0.000 2.767 177 T HA 0.586 4.933 4.350 -0.006 0.000 0.284 177 T C -0.643 174.155 174.700 0.164 0.000 0.973 177 T CA -0.301 61.929 62.100 0.217 0.000 0.996 177 T CB 1.224 70.253 68.868 0.269 0.000 0.927 177 T HN 0.363 nan 8.240 nan 0.000 0.456 178 V N 4.560 124.587 119.914 0.188 0.000 2.326 178 V HA 0.450 4.566 4.120 -0.006 0.000 0.281 178 V C -0.902 175.345 176.094 0.255 0.000 1.015 178 V CA -0.982 61.425 62.300 0.179 0.000 0.823 178 V CB 0.846 32.747 31.823 0.130 0.000 1.009 178 V HN 0.910 nan 8.190 nan 0.000 0.436 179 W N 8.354 129.723 121.300 0.115 0.000 2.600 179 W HA 0.818 5.475 4.660 -0.005 0.000 0.325 179 W C -0.804 175.797 176.519 0.138 0.000 1.034 179 W CA -0.894 56.511 57.345 0.101 0.000 1.226 179 W CB 1.334 30.834 29.460 0.067 0.000 1.379 179 W HN 0.596 nan 8.180 nan 0.000 0.466 180 I N 2.796 122.780 120.570 -0.977 0.000 3.002 180 I HA 0.802 4.968 4.170 -0.006 0.000 0.310 180 I C 0.759 176.087 176.117 -1.314 0.000 1.087 180 I CA -1.183 59.575 61.300 -0.903 0.000 1.017 180 I CB 2.128 39.925 38.000 -0.339 0.000 1.226 180 I HN 0.648 nan 8.210 nan 0.000 0.443 181 G N 1.205 109.483 108.800 -0.870 0.000 2.939 181 G HA2 0.044 4.000 3.960 -0.006 0.000 0.210 181 G HA3 0.044 4.000 3.960 -0.006 0.000 0.210 181 G C 0.005 174.726 174.900 -0.298 0.000 1.160 181 G CA -0.121 44.633 45.100 -0.577 0.000 0.770 181 G HN 0.736 nan 8.290 nan 0.000 0.543 182 D N 0.936 121.191 120.400 -0.241 0.000 2.752 182 D HA 0.389 5.026 4.640 -0.006 0.000 0.225 182 D C 0.922 177.165 176.300 -0.096 0.000 1.104 182 D CA 1.833 55.768 54.000 -0.109 0.000 0.832 182 D CB 0.685 41.454 40.800 -0.052 0.000 1.161 182 D HN 0.389 nan 8.370 nan 0.000 0.505 183 G N 0.131 108.910 108.800 -0.035 0.000 2.356 183 G HA2 0.521 4.478 3.960 -0.006 0.000 0.281 183 G HA3 0.521 4.478 3.960 -0.006 0.000 0.281 183 G C -1.361 173.576 174.900 0.062 0.000 1.246 183 G CA -0.201 44.894 45.100 -0.009 0.000 0.889 183 G HN 0.733 nan 8.290 nan 0.000 0.486 184 S N -1.265 114.499 115.700 0.107 0.000 2.595 184 S HA 0.655 5.121 4.470 -0.006 0.000 0.281 184 S C -0.330 174.373 174.600 0.171 0.000 1.117 184 S CA -0.749 57.563 58.200 0.187 0.000 0.873 184 S CB 2.261 65.641 63.200 0.300 0.000 1.108 184 S HN 0.406 nan 8.310 nan 0.000 0.477 185 N N -0.461 118.299 118.700 0.099 0.000 2.205 185 N HA 0.419 5.156 4.740 -0.006 0.000 0.201 185 N C -1.465 173.720 175.510 -0.543 0.000 1.128 185 N CA 0.184 53.129 53.050 -0.176 0.000 0.867 185 N CB 0.041 38.322 38.487 -0.344 0.000 0.996 185 N HN 0.584 nan 8.380 nan 0.000 0.503 186 F N -0.108 119.919 119.950 0.128 0.000 2.591 186 F HA 0.448 4.972 4.527 -0.006 0.000 0.309 186 F C -2.295 173.303 175.800 -0.337 0.000 1.098 186 F CA -2.493 55.440 58.000 -0.112 0.000 0.937 186 F CB 1.830 40.796 39.000 -0.057 0.000 1.250 186 F HN -0.298 nan 8.300 nan 0.000 0.447 187 P HA 0.225 nan 4.420 nan 0.000 0.265 187 P C 0.696 177.896 177.300 -0.166 0.000 1.193 187 P CA 1.249 63.999 63.100 -0.583 0.000 0.765 187 P CB 0.732 32.129 31.700 -0.504 0.000 0.823 188 G N 2.370 111.096 108.800 -0.124 0.000 2.320 188 G HA2 -0.367 3.590 3.960 -0.006 0.000 0.242 188 G HA3 -0.367 3.590 3.960 -0.006 0.000 0.242 188 G C 1.292 176.152 174.900 -0.067 0.000 1.033 188 G CA 0.510 45.543 45.100 -0.111 0.000 0.620 188 G HN 0.566 nan 8.290 nan 0.000 0.517 189 Q N 0.647 120.455 119.800 0.012 0.000 2.112 189 Q HA 0.047 4.383 4.340 -0.006 0.000 0.206 189 Q C 0.894 176.901 176.000 0.012 0.000 0.987 189 Q CA 1.839 57.670 55.803 0.046 0.000 0.858 189 Q CB -0.104 28.741 28.738 0.178 0.000 0.905 189 Q HN 0.567 nan 8.270 nan 0.000 0.420 190 S N 0.718 116.431 115.700 0.021 0.000 2.536 190 S HA 0.286 4.753 4.470 -0.006 0.000 0.298 190 S C -0.856 173.672 174.600 -0.121 0.000 1.083 190 S CA -0.921 57.281 58.200 0.003 0.000 0.995 190 S CB 1.557 64.826 63.200 0.114 0.000 1.058 190 S HN 0.325 nan 8.310 nan 0.000 0.488 191 N N 1.930 120.584 118.700 -0.076 0.000 2.420 191 N HA 0.141 4.877 4.740 -0.006 0.000 0.249 191 N C 0.346 175.872 175.510 0.026 0.000 1.033 191 N CA -0.320 52.663 53.050 -0.112 0.000 0.944 191 N CB 0.063 38.524 38.487 -0.044 0.000 1.113 191 N HN 0.385 nan 8.380 nan 0.000 0.502 192 F N 2.189 122.165 119.950 0.045 0.000 2.063 192 F HA -0.205 4.318 4.527 -0.006 0.000 0.298 192 F C 2.438 178.275 175.800 0.061 0.000 1.109 192 F CA 1.307 59.324 58.000 0.028 0.000 1.212 192 F CB -1.252 37.747 39.000 -0.001 0.000 0.973 192 F HN 0.424 nan 8.300 nan 0.000 0.480 193 T N -0.159 114.556 114.554 0.268 0.000 2.737 193 T HA -0.136 4.210 4.350 -0.006 0.000 0.265 193 T C 2.126 176.934 174.700 0.179 0.000 1.038 193 T CA 1.305 63.535 62.100 0.217 0.000 1.144 193 T CB -0.233 68.724 68.868 0.148 0.000 0.866 193 T HN 0.167 nan 8.240 nan 0.000 0.434 194 R N 0.886 121.457 120.500 0.119 0.000 2.096 194 R HA 0.035 4.371 4.340 -0.006 0.000 0.235 194 R C 2.806 179.172 176.300 0.110 0.000 1.127 194 R CA 1.210 57.360 56.100 0.084 0.000 0.968 194 R CB -0.455 29.873 30.300 0.046 0.000 0.861 194 R HN 0.359 nan 8.270 nan 0.000 0.440 195 A N 0.812 123.717 122.820 0.143 0.000 1.902 195 A HA -0.197 4.119 4.320 -0.006 0.000 0.217 195 A C 1.909 179.636 177.584 0.238 0.000 1.181 195 A CA 1.110 53.242 52.037 0.159 0.000 0.623 195 A CB -0.581 18.513 19.000 0.156 0.000 0.818 195 A HN 0.333 nan 8.150 nan 0.000 0.443 196 F N 1.113 121.099 119.950 0.060 0.000 2.186 196 F HA -0.069 4.455 4.527 -0.006 0.000 0.299 196 F C 2.099 177.960 175.800 0.101 0.000 1.090 196 F CA 1.670 59.698 58.000 0.046 0.000 1.307 196 F CB -0.555 38.442 39.000 -0.005 0.000 1.019 196 F HN 0.400 nan 8.300 nan 0.000 0.489 197 E N -0.154 120.062 120.200 0.026 0.000 2.077 197 E HA -0.212 4.134 4.350 -0.006 0.000 0.193 197 E C 2.333 178.907 176.600 -0.043 0.000 0.989 197 E CA 1.175 57.517 56.400 -0.097 0.000 0.800 197 E CB -0.195 29.484 29.700 -0.036 0.000 0.746 197 E HN 0.412 nan 8.360 nan 0.000 0.452 198 R N -0.047 120.477 120.500 0.039 0.000 2.081 198 R HA -0.179 4.158 4.340 -0.006 0.000 0.235 198 R C 2.353 178.686 176.300 0.055 0.000 1.131 198 R CA 1.467 57.594 56.100 0.044 0.000 0.960 198 R CB -0.463 29.882 30.300 0.076 0.000 0.856 198 R HN 0.285 nan 8.270 nan 0.000 0.436 199 Y N 1.663 121.955 120.300 -0.012 0.000 2.145 199 Y HA -0.186 4.360 4.550 -0.006 0.000 0.286 199 Y C 1.962 177.817 175.900 -0.074 0.000 1.145 199 Y CA 1.463 59.561 58.100 -0.003 0.000 1.148 199 Y CB -0.274 38.248 38.460 0.103 0.000 0.981 199 Y HN -0.059 nan 8.280 nan 0.000 0.507 200 L N -0.783 120.424 121.223 -0.027 0.000 2.083 200 L HA -0.223 4.114 4.340 -0.006 0.000 0.209 200 L C 2.833 179.591 176.870 -0.185 0.000 1.083 200 L CA 1.576 56.311 54.840 -0.175 0.000 0.752 200 L CB -0.785 41.084 42.059 -0.318 0.000 0.899 200 L HN 0.271 nan 8.230 nan 0.000 0.433 201 S N -0.279 115.335 115.700 -0.142 0.000 2.355 201 S HA -0.154 4.313 4.470 -0.006 0.000 0.222 201 S C 2.150 176.674 174.600 -0.126 0.000 1.031 201 S CA 1.195 59.325 58.200 -0.116 0.000 0.993 201 S CB -0.061 63.091 63.200 -0.079 0.000 0.859 201 S HN 0.424 nan 8.310 nan 0.000 0.453 202 A N 1.878 124.608 122.820 -0.149 0.000 1.902 202 A HA 0.010 4.327 4.320 -0.006 0.000 0.217 202 A C 2.284 179.749 177.584 -0.197 0.000 1.181 202 A CA 1.606 53.548 52.037 -0.158 0.000 0.623 202 A CB -0.599 18.303 19.000 -0.164 0.000 0.818 202 A HN 0.552 nan 8.150 nan 0.000 0.443 203 M N -0.448 118.966 119.600 -0.311 0.000 2.229 203 M HA -0.074 4.402 4.480 -0.006 0.000 0.264 203 M C 2.431 178.667 176.300 -0.106 0.000 1.063 203 M CA 1.366 56.508 55.300 -0.262 0.000 1.114 203 M CB -1.330 31.031 32.600 -0.399 0.000 1.387 203 M HN 0.507 nan 8.290 nan 0.000 0.420 204 A N 0.046 122.795 122.820 -0.118 0.000 1.969 204 A HA -0.154 4.163 4.320 -0.006 0.000 0.218 204 A C 2.077 179.653 177.584 -0.014 0.000 1.169 204 A CA 1.441 53.430 52.037 -0.079 0.000 0.635 204 A CB -0.532 18.397 19.000 -0.119 0.000 0.810 204 A HN 0.544 nan 8.150 nan 0.000 0.445 205 E N -0.331 119.843 120.200 -0.045 0.000 2.072 205 E HA -0.112 4.234 4.350 -0.006 0.000 0.191 205 E C 1.867 178.452 176.600 -0.024 0.000 0.985 205 E CA 1.100 57.480 56.400 -0.034 0.000 0.801 205 E CB -0.255 29.413 29.700 -0.054 0.000 0.750 205 E HN 0.697 nan 8.360 nan 0.000 0.452 206 I N 0.401 120.950 120.570 -0.035 0.000 2.286 206 I HA -0.283 3.883 4.170 -0.006 0.000 0.248 206 I C 2.375 178.481 176.117 -0.019 0.000 1.115 206 I CA 1.010 62.283 61.300 -0.046 0.000 1.392 206 I CB -0.268 37.697 38.000 -0.059 0.000 1.065 206 I HN 0.134 nan 8.210 nan 0.000 0.418 207 Y N 2.170 122.415 120.300 -0.091 0.000 2.207 207 Y HA -0.261 4.285 4.550 -0.006 0.000 0.287 207 Y C 2.347 178.201 175.900 -0.076 0.000 1.156 207 Y CA 1.659 59.716 58.100 -0.073 0.000 1.182 207 Y CB -0.171 38.251 38.460 -0.064 0.000 0.979 207 Y HN 0.018 nan 8.280 nan 0.000 0.521 208 K N -0.932 119.542 120.400 0.123 0.000 2.360 208 K HA -0.067 4.250 4.320 -0.006 0.000 0.201 208 K C 1.891 178.447 176.600 -0.072 0.000 1.046 208 K CA 0.899 57.212 56.287 0.043 0.000 0.945 208 K CB -0.344 32.171 32.500 0.024 0.000 0.750 208 K HN 0.426 nan 8.250 nan 0.000 0.464 209 G N 0.651 109.378 108.800 -0.121 0.000 3.042 209 G HA2 0.095 4.052 3.960 -0.006 0.000 0.212 209 G HA3 0.095 4.052 3.960 -0.006 0.000 0.212 209 G C 0.249 174.975 174.900 -0.290 0.000 1.166 209 G CA -0.322 44.666 45.100 -0.186 0.000 0.767 209 G HN 0.023 nan 8.290 nan 0.000 0.546 210 L N 1.531 122.569 121.223 -0.307 0.000 2.331 210 L HA 0.290 4.626 4.340 -0.006 0.000 0.278 210 L C -1.993 174.681 176.870 -0.327 0.000 1.106 210 L CA -1.774 52.844 54.840 -0.370 0.000 0.824 210 L CB 1.304 43.135 42.059 -0.379 0.000 1.142 210 L HN -0.085 nan 8.230 nan 0.000 0.443 211 P HA 0.039 nan 4.420 nan 0.000 0.273 211 P C 0.024 177.276 177.300 -0.080 0.000 1.250 211 P CA -0.384 62.562 63.100 -0.257 0.000 0.793 211 P CB 0.604 32.093 31.700 -0.352 0.000 1.011 212 D N 0.399 120.779 120.400 -0.033 0.000 2.149 212 D HA -0.159 4.477 4.640 -0.006 0.000 0.198 212 D C 0.812 177.141 176.300 0.049 0.000 0.990 212 D CA 1.515 55.516 54.000 0.003 0.000 0.839 212 D CB -0.413 40.392 40.800 0.008 0.000 0.948 212 D HN 0.537 nan 8.370 nan 0.000 0.460 213 D N -1.468 118.999 120.400 0.111 0.000 2.427 213 D HA -0.023 4.613 4.640 -0.006 0.000 0.224 213 D C -0.095 176.300 176.300 0.159 0.000 1.157 213 D CA -0.466 53.605 54.000 0.117 0.000 0.828 213 D CB -0.633 40.224 40.800 0.095 0.000 0.974 213 D HN 0.080 nan 8.370 nan 0.000 0.498 214 W N 0.926 122.152 121.300 -0.125 0.000 2.509 214 W HA 0.496 5.153 4.660 -0.006 0.000 0.351 214 W C 0.462 176.844 176.519 -0.228 0.000 1.107 214 W CA -0.675 56.567 57.345 -0.172 0.000 1.264 214 W CB 1.314 30.659 29.460 -0.192 0.000 1.312 214 W HN -0.416 nan 8.180 nan 0.000 0.608 215 K N 1.942 122.240 120.400 -0.169 0.000 2.328 215 K HA 0.592 4.908 4.320 -0.006 0.000 0.246 215 K C -1.724 174.586 176.600 -0.484 0.000 0.955 215 K CA -1.287 54.786 56.287 -0.356 0.000 0.817 215 K CB 2.226 34.385 32.500 -0.569 0.000 1.208 215 K HN 0.385 nan 8.250 nan 0.000 0.432 216 L N 2.638 123.640 121.223 -0.368 0.000 2.319 216 L HA 0.499 4.835 4.340 -0.006 0.000 0.281 216 L C -1.610 175.196 176.870 -0.108 0.000 1.005 216 L CA -0.323 54.386 54.840 -0.219 0.000 0.828 216 L CB 0.487 42.527 42.059 -0.032 0.000 1.227 216 L HN 0.308 nan 8.230 nan 0.000 0.415 217 F N 2.806 122.794 119.950 0.064 0.000 2.427 217 F HA 0.615 5.139 4.527 -0.006 0.000 0.346 217 F C 0.548 176.394 175.800 0.077 0.000 1.120 217 F CA -0.878 57.151 58.000 0.048 0.000 1.033 217 F CB 1.712 40.707 39.000 -0.008 0.000 1.126 217 F HN 0.536 nan 8.300 nan 0.000 0.462 218 S N 1.469 117.351 115.700 0.304 0.000 2.475 218 S HA 0.517 4.984 4.470 -0.006 0.000 0.298 218 S C -0.671 174.051 174.600 0.203 0.000 1.119 218 S CA -0.903 57.457 58.200 0.267 0.000 1.085 218 S CB 1.914 65.300 63.200 0.310 0.000 1.028 218 S HN 0.690 nan 8.310 nan 0.000 0.489 219 E N 3.015 123.334 120.200 0.199 0.000 2.129 219 E HA 0.187 4.534 4.350 -0.006 0.000 0.268 219 E C -0.167 176.559 176.600 0.210 0.000 0.900 219 E CA -0.750 55.717 56.400 0.112 0.000 0.755 219 E CB 0.535 30.289 29.700 0.090 0.000 1.117 219 E HN 0.913 nan 8.360 nan 0.000 0.410 220 H N 3.253 122.417 119.070 0.158 0.000 2.547 220 H HA 0.485 5.037 4.556 -0.006 0.000 0.362 220 H C -0.808 174.620 175.328 0.168 0.000 1.181 220 H CA -0.642 55.477 56.048 0.118 0.000 1.376 220 H CB 1.331 31.127 29.762 0.056 0.000 1.488 220 H HN 0.368 nan 8.280 nan 0.000 0.583 221 K N 2.768 123.273 120.400 0.175 0.000 2.571 221 K HA 0.089 4.405 4.320 -0.006 0.000 0.252 221 K C 0.671 177.247 176.600 -0.040 0.000 0.956 221 K CA -0.580 55.679 56.287 -0.046 0.000 0.822 221 K CB 2.527 34.908 32.500 -0.199 0.000 1.286 221 K HN 0.719 nan 8.250 nan 0.000 0.439 222 M N 3.397 122.975 119.600 -0.037 0.000 2.108 222 M HA -0.123 4.354 4.480 -0.006 0.000 0.261 222 M C -0.415 175.969 176.300 0.140 0.000 1.066 222 M CA 1.746 57.088 55.300 0.070 0.000 1.107 222 M CB 0.107 32.827 32.600 0.200 0.000 1.356 222 M HN 0.616 nan 8.290 nan 0.000 0.406 223 Y N -2.549 117.712 120.300 -0.065 0.000 2.713 223 Y HA 0.500 5.046 4.550 -0.006 0.000 0.335 223 Y C -1.135 174.720 175.900 -0.075 0.000 1.222 223 Y CA -1.677 56.385 58.100 -0.063 0.000 1.061 223 Y CB 0.290 38.774 38.460 0.041 0.000 1.314 223 Y HN 0.314 nan 8.280 nan 0.000 0.453 224 E N 1.705 121.828 120.200 -0.129 0.000 7.504 224 E HA -0.112 4.235 4.350 -0.006 0.000 0.337 224 E C -2.386 174.124 176.600 -0.149 0.000 0.701 224 E CA 0.470 56.725 56.400 -0.243 0.000 1.302 224 E CB 0.178 29.823 29.700 -0.092 0.000 0.927 224 E HN 0.663 nan 8.360 nan 0.000 0.263 225 P HA -0.019 nan 4.420 nan 0.000 0.233 225 P C 0.252 177.020 177.300 -0.887 0.000 1.167 225 P CA 1.133 63.969 63.100 -0.439 0.000 0.770 225 P CB 0.206 31.808 31.700 -0.162 0.000 0.837 226 A N -0.202 122.271 122.820 -0.579 0.000 2.366 226 A HA 0.396 4.712 4.320 -0.006 0.000 0.272 226 A C -0.032 177.255 177.584 -0.496 0.000 1.135 226 A CA -0.349 51.414 52.037 -0.457 0.000 0.804 226 A CB -0.320 18.566 19.000 -0.189 0.000 1.064 226 A HN -0.035 nan 8.150 nan 0.000 0.499 227 F N 1.102 121.082 119.950 0.050 0.000 2.653 227 F HA 0.197 4.720 4.527 -0.006 0.000 0.304 227 F C 0.940 176.764 175.800 0.039 0.000 1.092 227 F CA 0.073 58.096 58.000 0.038 0.000 1.279 227 F CB -0.123 38.873 39.000 -0.008 0.000 1.044 227 F HN 0.805 nan 8.300 nan 0.000 0.564 228 Y N -0.058 120.273 120.300 0.051 0.000 2.769 228 Y HA 0.359 4.905 4.550 -0.006 0.000 0.266 228 Y C 0.564 176.493 175.900 0.049 0.000 1.091 228 Y CA 0.315 58.439 58.100 0.040 0.000 1.272 228 Y CB 0.219 38.698 38.460 0.030 0.000 1.469 228 Y HN -0.144 nan 8.280 nan 0.000 0.475 229 S N -0.174 115.384 115.700 -0.238 0.000 2.564 229 S HA 0.744 5.210 4.470 -0.006 0.000 0.274 229 S C -1.048 173.467 174.600 -0.143 0.000 1.124 229 S CA -0.427 57.581 58.200 -0.319 0.000 0.869 229 S CB 2.161 65.203 63.200 -0.263 0.000 1.105 229 S HN 0.107 nan 8.310 nan 0.000 0.472 230 T N 2.214 116.654 114.554 -0.191 0.000 2.886 230 T HA 0.426 4.773 4.350 -0.006 0.000 0.292 230 T C 1.218 175.792 174.700 -0.210 0.000 1.012 230 T CA -0.618 61.388 62.100 -0.157 0.000 0.982 230 T CB 1.632 70.421 68.868 -0.131 0.000 1.018 230 T HN 0.521 nan 8.240 nan 0.000 0.451 231 V N 2.827 122.627 119.914 -0.189 0.000 2.233 231 V HA -0.081 4.035 4.120 -0.006 0.000 0.247 231 V C 1.284 177.135 176.094 -0.405 0.000 1.050 231 V CA 1.477 63.626 62.300 -0.252 0.000 1.010 231 V CB -0.224 31.488 31.823 -0.184 0.000 0.637 231 V HN 0.717 nan 8.190 nan 0.000 0.444 232 V N 3.161 122.859 119.914 -0.360 0.000 2.174 232 V HA 0.121 4.238 4.120 -0.006 0.000 0.259 232 V C 1.294 177.298 176.094 -0.150 0.000 1.261 232 V CA 0.022 62.137 62.300 -0.308 0.000 1.137 232 V CB 0.497 32.177 31.823 -0.238 0.000 1.290 232 V HN 0.637 nan 8.190 nan 0.000 0.486 233 Q N 2.128 121.803 119.800 -0.209 0.000 2.212 233 Q HA -0.005 4.332 4.340 -0.006 0.000 0.199 233 Q C 0.171 176.140 176.000 -0.052 0.000 0.950 233 Q CA 1.465 57.190 55.803 -0.130 0.000 0.863 233 Q CB 0.483 29.095 28.738 -0.209 0.000 0.944 233 Q HN 0.781 nan 8.270 nan 0.000 0.465 234 D N -2.027 118.293 120.400 -0.134 0.000 2.759 234 D HA 0.035 4.671 4.640 -0.006 0.000 0.321 234 D C 0.823 176.837 176.300 -0.478 0.000 1.267 234 D CA -0.491 53.383 54.000 -0.211 0.000 0.933 234 D CB -0.906 39.812 40.800 -0.136 0.000 1.431 234 D HN 0.126 nan 8.370 nan 0.000 0.504 235 W N 0.599 121.428 121.300 -0.786 0.000 2.465 235 W HA 0.116 4.772 4.660 -0.006 0.000 0.268 235 W C 1.003 177.398 176.519 -0.208 0.000 1.242 235 W CA 1.084 58.080 57.345 -0.581 0.000 1.248 235 W CB -1.204 28.034 29.460 -0.371 0.000 1.118 235 W HN 0.445 nan 8.180 nan 0.000 0.587 236 G N 1.565 109.772 108.800 -0.989 0.000 2.404 236 G HA2 -0.244 3.712 3.960 -0.006 0.000 0.215 236 G HA3 -0.244 3.712 3.960 -0.006 0.000 0.215 236 G C 1.502 176.153 174.900 -0.415 0.000 1.174 236 G CA 2.004 46.552 45.100 -0.920 0.000 0.780 236 G HN 0.284 nan 8.290 nan 0.000 0.537 237 T N 0.992 115.319 114.554 -0.379 0.000 2.788 237 T HA -0.128 4.218 4.350 -0.006 0.000 0.268 237 T C 2.344 176.967 174.700 -0.127 0.000 1.044 237 T CA 1.243 63.137 62.100 -0.344 0.000 1.139 237 T CB -0.261 68.278 68.868 -0.549 0.000 0.867 237 T HN 0.219 nan 8.240 nan 0.000 0.454 238 N N 0.494 119.150 118.700 -0.074 0.000 2.120 238 N HA -0.111 4.626 4.740 -0.006 0.000 0.188 238 N C 1.574 177.165 175.510 0.135 0.000 1.024 238 N CA 1.138 54.246 53.050 0.098 0.000 0.852 238 N CB -0.463 38.152 38.487 0.213 0.000 1.003 238 N HN 0.479 nan 8.380 nan 0.000 0.424 239 Y N 1.193 121.497 120.300 0.007 0.000 2.181 239 Y HA -0.064 4.482 4.550 -0.006 0.000 0.288 239 Y C 2.128 178.045 175.900 0.028 0.000 1.146 239 Y CA 1.389 59.507 58.100 0.029 0.000 1.164 239 Y CB -0.477 37.941 38.460 -0.071 0.000 0.982 239 Y HN 0.049 nan 8.280 nan 0.000 0.515 240 L N -0.450 120.727 121.223 -0.077 0.000 2.127 240 L HA -0.251 4.085 4.340 -0.006 0.000 0.211 240 L C 2.383 179.241 176.870 -0.019 0.000 1.089 240 L CA 1.401 56.204 54.840 -0.062 0.000 0.757 240 L CB -0.550 41.592 42.059 0.139 0.000 0.899 240 L HN 0.298 nan 8.230 nan 0.000 0.434 241 I N -0.266 120.370 120.570 0.110 0.000 2.133 241 I HA -0.266 3.901 4.170 -0.006 0.000 0.238 241 I C 2.835 178.967 176.117 0.025 0.000 1.074 241 I CA 1.218 62.608 61.300 0.152 0.000 1.342 241 I CB -0.502 37.682 38.000 0.306 0.000 1.053 241 I HN 0.176 nan 8.210 nan 0.000 0.404 242 A N 0.076 122.899 122.820 0.004 0.000 1.908 242 A HA -0.309 4.007 4.320 -0.006 0.000 0.218 242 A C 2.231 179.747 177.584 -0.113 0.000 1.181 242 A CA 2.117 54.151 52.037 -0.004 0.000 0.627 242 A CB -0.688 18.342 19.000 0.050 0.000 0.818 242 A HN 0.430 nan 8.150 nan 0.000 0.445 243 Q N -0.514 119.098 119.800 -0.314 0.000 2.119 243 Q HA -0.092 4.244 4.340 -0.006 0.000 0.201 243 Q C 2.038 177.928 176.000 -0.184 0.000 0.972 243 Q CA 2.413 58.032 55.803 -0.307 0.000 0.847 243 Q CB -0.808 27.590 28.738 -0.568 0.000 0.903 243 Q HN 0.592 nan 8.270 nan 0.000 0.433 244 T N 0.636 115.086 114.554 -0.175 0.000 2.777 244 T HA -0.046 4.300 4.350 -0.006 0.000 0.266 244 T C 1.684 176.264 174.700 -0.200 0.000 1.040 244 T CA 1.248 63.254 62.100 -0.157 0.000 1.141 244 T CB -0.180 68.599 68.868 -0.148 0.000 0.868 244 T HN 0.210 nan 8.240 nan 0.000 0.444 245 L N 0.105 121.202 121.223 -0.211 0.000 2.027 245 L HA 0.228 4.565 4.340 -0.006 0.000 0.206 245 L C 1.512 177.989 176.870 -0.655 0.000 1.074 245 L CA 0.851 55.455 54.840 -0.394 0.000 0.745 245 L CB -0.649 41.279 42.059 -0.219 0.000 0.898 245 L HN 0.511 nan 8.230 nan 0.000 0.433 246 G N -2.188 106.432 108.800 -0.300 0.000 2.369 246 G HA2 -0.020 3.936 3.960 -0.006 0.000 0.307 246 G HA3 -0.020 3.936 3.960 -0.006 0.000 0.307 246 G C -2.519 172.457 174.900 0.127 0.000 1.327 246 G CA -0.225 44.784 45.100 -0.151 0.000 0.963 246 G HN -0.209 nan 8.290 nan 0.000 0.590 247 P HA -0.083 nan 4.420 nan 0.000 0.221 247 P C 1.140 178.563 177.300 0.205 0.000 1.145 247 P CA 1.221 64.426 63.100 0.174 0.000 0.795 247 P CB 0.116 31.900 31.700 0.141 0.000 0.775 248 K N -0.548 120.023 120.400 0.285 0.000 2.418 248 K HA 0.203 4.519 4.320 -0.006 0.000 0.195 248 K C 1.038 177.731 176.600 0.155 0.000 1.035 248 K CA 0.039 56.403 56.287 0.127 0.000 1.003 248 K CB 0.131 32.538 32.500 -0.155 0.000 0.793 248 K HN 0.074 nan 8.250 nan 0.000 0.494 249 A N 1.772 124.784 122.820 0.320 0.000 2.274 249 A HA 0.320 4.636 4.320 -0.006 0.000 0.309 249 A C -0.502 177.220 177.584 0.231 0.000 1.226 249 A CA -0.399 51.796 52.037 0.263 0.000 0.853 249 A CB 0.564 19.740 19.000 0.293 0.000 1.146 249 A HN 0.104 nan 8.150 nan 0.000 0.518 250 Q N 0.356 120.333 119.800 0.295 0.000 2.605 250 Q HA 0.496 4.833 4.340 -0.006 0.000 0.296 250 Q C -1.352 174.832 176.000 0.306 0.000 1.056 250 Q CA -0.822 55.169 55.803 0.314 0.000 0.778 250 Q CB 2.223 31.183 28.738 0.369 0.000 1.497 250 Q HN 0.774 nan 8.270 nan 0.000 0.443 251 C N 1.330 120.747 119.300 0.195 0.000 2.341 251 C HA 0.633 5.090 4.460 -0.006 0.000 0.338 251 C C -0.274 174.669 174.990 -0.078 0.000 1.257 251 C CA -0.678 58.423 59.018 0.138 0.000 1.883 251 C CB -0.150 27.717 27.740 0.212 0.000 2.334 251 C HN 0.641 nan 8.230 nan 0.000 0.524 252 L N 3.321 124.468 121.223 -0.127 0.000 2.296 252 L HA 0.691 5.028 4.340 -0.006 0.000 0.286 252 L C -0.767 175.875 176.870 -0.380 0.000 1.023 252 L CA -0.105 54.501 54.840 -0.390 0.000 0.812 252 L CB 1.066 42.862 42.059 -0.437 0.000 1.223 252 L HN 0.549 nan 8.230 nan 0.000 0.421 253 V N 4.311 123.934 119.914 -0.485 0.000 2.347 253 V HA 0.297 4.414 4.120 -0.006 0.000 0.280 253 V C -0.399 175.500 176.094 -0.326 0.000 1.021 253 V CA -0.572 61.517 62.300 -0.352 0.000 0.847 253 V CB 1.241 32.886 31.823 -0.295 0.000 0.990 253 V HN 0.662 nan 8.190 nan 0.000 0.444 254 D N 4.406 124.572 120.400 -0.390 0.000 2.329 254 D HA 0.301 4.937 4.640 -0.006 0.000 0.232 254 D C 1.125 177.322 176.300 -0.170 0.000 1.088 254 D CA -0.377 53.378 54.000 -0.408 0.000 0.835 254 D CB 1.763 41.953 40.800 -1.016 0.000 1.078 254 D HN 0.382 nan 8.370 nan 0.000 0.495 255 L N 2.940 124.169 121.223 0.010 0.000 2.089 255 L HA -0.147 4.189 4.340 -0.006 0.000 0.213 255 L C 2.113 179.128 176.870 0.242 0.000 1.079 255 L CA 1.615 56.556 54.840 0.168 0.000 0.758 255 L CB -0.357 41.792 42.059 0.150 0.000 0.891 255 L HN 0.478 nan 8.230 nan 0.000 0.433 256 G N -2.402 106.468 108.800 0.117 0.000 3.181 256 G HA2 -0.055 3.901 3.960 -0.006 0.000 0.219 256 G HA3 -0.055 3.901 3.960 -0.006 0.000 0.219 256 G C 0.800 175.840 174.900 0.233 0.000 1.182 256 G CA -0.237 44.972 45.100 0.181 0.000 0.791 256 G HN 0.540 nan 8.290 nan 0.000 0.537 257 H N -0.114 118.878 119.070 -0.130 0.000 2.507 257 H HA 0.184 4.737 4.556 -0.006 0.000 0.294 257 H C -0.048 175.028 175.328 -0.420 0.000 1.064 257 H CA -0.478 55.376 56.048 -0.324 0.000 1.138 257 H CB 0.369 29.874 29.762 -0.429 0.000 1.515 257 H HN 0.353 nan 8.280 nan 0.000 0.547 258 H N -0.076 119.122 119.070 0.212 0.000 2.670 258 H HA 0.431 4.984 4.556 -0.006 0.000 0.361 258 H C 0.073 175.510 175.328 0.180 0.000 1.169 258 H CA -0.850 55.316 56.048 0.198 0.000 1.198 258 H CB 1.602 31.465 29.762 0.168 0.000 1.700 258 H HN 0.230 nan 8.280 nan 0.000 0.542 259 A N 2.417 125.403 122.820 0.278 0.000 2.448 259 A HA 0.200 4.517 4.320 -0.006 0.000 0.239 259 A C -2.129 175.564 177.584 0.181 0.000 1.080 259 A CA -0.953 51.210 52.037 0.209 0.000 0.779 259 A CB -0.691 18.398 19.000 0.149 0.000 1.026 259 A HN 0.412 nan 8.150 nan 0.000 0.499 260 P HA 0.055 nan 4.420 nan 0.000 0.264 260 P C 0.012 177.364 177.300 0.088 0.000 1.183 260 P CA 0.631 63.800 63.100 0.115 0.000 0.763 260 P CB 0.212 31.971 31.700 0.098 0.000 0.807 261 N N -1.313 117.429 118.700 0.071 0.000 2.936 261 N HA -0.139 4.598 4.740 -0.006 0.000 0.236 261 N C -0.363 175.172 175.510 0.041 0.000 0.930 261 N CA 1.192 54.271 53.050 0.048 0.000 0.966 261 N CB -2.376 36.135 38.487 0.041 0.000 1.090 261 N HN 0.385 nan 8.380 nan 0.000 0.592 262 T N 1.690 116.280 114.554 0.061 0.000 2.946 262 T HA -0.031 4.315 4.350 -0.006 0.000 0.311 262 T C 0.796 175.481 174.700 -0.025 0.000 1.063 262 T CA -0.032 62.092 62.100 0.040 0.000 1.139 262 T CB 0.557 69.478 68.868 0.088 0.000 0.994 262 T HN 0.156 nan 8.240 nan 0.000 0.547 263 N N 2.945 121.614 118.700 -0.051 0.000 2.521 263 N HA 0.131 4.867 4.740 -0.006 0.000 0.236 263 N C 0.970 176.377 175.510 -0.171 0.000 1.067 263 N CA -0.190 52.805 53.050 -0.091 0.000 0.939 263 N CB 0.041 38.482 38.487 -0.077 0.000 1.201 263 N HN 0.550 nan 8.380 nan 0.000 0.511 264 I N 1.916 122.361 120.570 -0.208 0.000 2.353 264 I HA -0.215 3.951 4.170 -0.006 0.000 0.248 264 I C 2.204 178.176 176.117 -0.242 0.000 1.119 264 I CA 0.710 61.816 61.300 -0.322 0.000 1.417 264 I CB -0.004 37.796 38.000 -0.333 0.000 1.078 264 I HN 0.533 nan 8.210 nan 0.000 0.421 265 E N 1.535 121.631 120.200 -0.174 0.000 2.204 265 E HA -0.299 4.047 4.350 -0.006 0.000 0.195 265 E C 2.088 178.583 176.600 -0.176 0.000 0.990 265 E CA 1.376 57.686 56.400 -0.150 0.000 0.821 265 E CB -0.632 28.975 29.700 -0.155 0.000 0.750 265 E HN 0.582 nan 8.360 nan 0.000 0.477 266 M N 0.786 120.264 119.600 -0.204 0.000 2.200 266 M HA -0.037 4.440 4.480 -0.006 0.000 0.265 266 M C 2.248 178.328 176.300 -0.366 0.000 1.066 266 M CA 1.164 56.328 55.300 -0.225 0.000 1.127 266 M CB -0.032 32.458 32.600 -0.183 0.000 1.379 266 M HN 0.005 nan 8.290 nan 0.000 0.420 267 I N -0.225 120.048 120.570 -0.495 0.000 2.208 267 I HA -0.273 3.893 4.170 -0.006 0.000 0.245 267 I C 2.199 177.982 176.117 -0.556 0.000 1.097 267 I CA 1.035 61.827 61.300 -0.847 0.000 1.363 267 I CB -0.425 37.094 38.000 -0.802 0.000 1.051 267 I HN 0.163 nan 8.210 nan 0.000 0.413 268 V N 1.026 120.761 119.914 -0.298 0.000 2.295 268 V HA -0.311 3.806 4.120 -0.006 0.000 0.246 268 V C 2.721 178.735 176.094 -0.134 0.000 1.049 268 V CA 2.044 64.263 62.300 -0.136 0.000 1.024 268 V CB -1.020 30.837 31.823 0.058 0.000 0.648 268 V HN 0.505 nan 8.190 nan 0.000 0.447 269 A N -0.166 122.556 122.820 -0.164 0.000 1.902 269 A HA -0.199 4.118 4.320 -0.006 0.000 0.217 269 A C 2.370 179.872 177.584 -0.137 0.000 1.181 269 A CA 1.514 53.464 52.037 -0.145 0.000 0.623 269 A CB -0.453 18.465 19.000 -0.137 0.000 0.818 269 A HN 0.408 nan 8.150 nan 0.000 0.443 270 R N -0.401 119.975 120.500 -0.207 0.000 2.073 270 R HA -0.050 4.287 4.340 -0.006 0.000 0.234 270 R C 2.112 178.437 176.300 0.042 0.000 1.134 270 R CA 1.330 57.361 56.100 -0.115 0.000 0.952 270 R CB -1.010 29.044 30.300 -0.410 0.000 0.850 270 R HN 0.588 nan 8.270 nan 0.000 0.433 271 L N 0.353 121.538 121.223 -0.064 0.000 2.083 271 L HA -0.136 4.201 4.340 -0.006 0.000 0.209 271 L C 2.476 179.415 176.870 0.116 0.000 1.083 271 L CA 1.064 55.970 54.840 0.110 0.000 0.752 271 L CB -0.399 41.696 42.059 0.060 0.000 0.899 271 L HN 0.108 nan 8.230 nan 0.000 0.433 272 I N -0.593 119.973 120.570 -0.007 0.000 2.226 272 I HA -0.330 3.837 4.170 -0.006 0.000 0.245 272 I C 2.706 178.757 176.117 -0.111 0.000 1.100 272 I CA 1.293 62.523 61.300 -0.115 0.000 1.374 272 I CB -0.316 37.491 38.000 -0.323 0.000 1.057 272 I HN 0.384 nan 8.210 nan 0.000 0.413 273 Q N 0.787 120.533 119.800 -0.091 0.000 2.135 273 Q HA -0.200 4.137 4.340 -0.006 0.000 0.204 273 Q C 1.366 177.164 176.000 -0.336 0.000 0.981 273 Q CA 1.803 57.480 55.803 -0.210 0.000 0.856 273 Q CB 0.035 28.652 28.738 -0.202 0.000 0.902 273 Q HN 0.468 nan 8.270 nan 0.000 0.425 274 F N -0.741 119.216 119.950 0.012 0.000 2.668 274 F HA 0.312 4.835 4.527 -0.006 0.000 0.297 274 F C 1.167 177.060 175.800 0.156 0.000 1.124 274 F CA 0.307 58.360 58.000 0.089 0.000 1.353 274 F CB 0.737 39.787 39.000 0.083 0.000 0.992 274 F HN 0.163 nan 8.300 nan 0.000 0.524 275 G N 0.855 109.764 108.800 0.182 0.000 2.283 275 G HA2 -0.326 3.631 3.960 -0.006 0.000 0.280 275 G HA3 -0.326 3.631 3.960 -0.006 0.000 0.280 275 G C 0.984 176.030 174.900 0.244 0.000 1.029 275 G CA 0.243 45.453 45.100 0.183 0.000 0.840 275 G HN 0.249 nan 8.290 nan 0.000 0.505 276 K N -0.500 120.069 120.400 0.283 0.000 2.564 276 K HA 0.280 4.596 4.320 -0.006 0.000 0.205 276 K C 0.533 177.256 176.600 0.205 0.000 1.053 276 K CA -0.527 55.926 56.287 0.277 0.000 1.072 276 K CB 0.550 33.275 32.500 0.376 0.000 0.822 276 K HN 0.386 nan 8.250 nan 0.000 0.497 277 L N 1.679 123.004 121.223 0.170 0.000 2.334 277 L HA 0.269 4.606 4.340 -0.006 0.000 0.286 277 L C 0.959 177.820 176.870 -0.015 0.000 1.108 277 L CA 0.506 55.375 54.840 0.048 0.000 0.875 277 L CB 0.366 42.494 42.059 0.115 0.000 1.246 277 L HN 0.225 nan 8.230 nan 0.000 0.439 278 G N 3.798 112.505 108.800 -0.156 0.000 2.396 278 G HA2 0.316 4.272 3.960 -0.006 0.000 0.214 278 G HA3 0.316 4.272 3.960 -0.006 0.000 0.214 278 G C 0.578 175.011 174.900 -0.777 0.000 1.166 278 G CA 0.730 45.624 45.100 -0.344 0.000 0.793 278 G HN 0.862 nan 8.290 nan 0.000 0.533 279 G N -1.914 106.393 108.800 -0.822 0.000 2.340 279 G HA2 0.469 4.426 3.960 -0.006 0.000 0.299 279 G HA3 0.469 4.426 3.960 -0.006 0.000 0.299 279 G C -1.890 172.542 174.900 -0.780 0.000 1.291 279 G CA -1.015 43.660 45.100 -0.708 0.000 0.841 279 G HN 0.060 nan 8.290 nan 0.000 0.500 280 F N -0.504 119.188 119.950 -0.429 0.000 2.593 280 F HA 0.621 5.145 4.527 -0.005 0.000 0.320 280 F C 0.124 175.712 175.800 -0.352 0.000 1.060 280 F CA -0.608 57.077 58.000 -0.526 0.000 0.940 280 F CB 2.534 40.940 39.000 -0.989 0.000 1.268 280 F HN 0.376 nan 8.300 nan 0.000 0.475 281 H N 1.789 120.673 119.070 -0.310 0.000 2.792 281 H HA 0.339 4.891 4.556 -0.006 0.000 0.298 281 H C -1.217 173.990 175.328 -0.202 0.000 1.042 281 H CA -0.730 55.206 56.048 -0.186 0.000 1.300 281 H CB 0.927 30.579 29.762 -0.184 0.000 1.431 281 H HN 0.332 nan 8.280 nan 0.000 0.496 282 F N 3.234 123.293 119.950 0.181 0.000 2.399 282 F HA 0.166 4.690 4.527 -0.006 0.000 0.342 282 F C 0.573 176.417 175.800 0.074 0.000 1.106 282 F CA -0.173 57.902 58.000 0.126 0.000 1.196 282 F CB 0.923 40.004 39.000 0.135 0.000 1.163 282 F HN 0.707 nan 8.300 nan 0.000 0.547 283 N N -0.557 118.315 118.700 0.286 0.000 3.717 283 N HA 0.304 5.040 4.740 -0.006 0.000 0.239 283 N C -2.243 173.371 175.510 0.172 0.000 1.388 283 N CA -0.991 52.167 53.050 0.180 0.000 0.828 283 N CB 0.915 39.470 38.487 0.113 0.000 1.468 283 N HN 0.306 nan 8.380 nan 0.000 0.445 284 D N -1.523 118.961 120.400 0.141 0.000 2.493 284 D HA 0.822 5.458 4.640 -0.006 0.000 0.239 284 D C -1.233 175.138 176.300 0.119 0.000 1.049 284 D CA -0.067 54.011 54.000 0.129 0.000 1.008 284 D CB 2.080 42.950 40.800 0.117 0.000 1.398 284 D HN 0.815 nan 8.370 nan 0.000 0.513 285 S N -0.231 115.531 115.700 0.102 0.000 2.595 285 S HA 0.391 4.858 4.470 -0.006 0.000 0.270 285 S C -0.071 174.547 174.600 0.029 0.000 1.145 285 S CA -0.789 57.469 58.200 0.097 0.000 0.825 285 S CB 2.390 65.664 63.200 0.124 0.000 1.107 285 S HN 0.471 nan 8.310 nan 0.000 0.461 286 K N -0.822 119.555 120.400 -0.038 0.000 2.504 286 K HA 0.337 4.653 4.320 -0.006 0.000 0.203 286 K C 0.221 176.554 176.600 -0.444 0.000 1.350 286 K CA 0.016 56.120 56.287 -0.304 0.000 0.953 286 K CB 0.147 32.323 32.500 -0.541 0.000 1.243 286 K HN 0.677 nan 8.250 nan 0.000 0.534 287 Y N -0.618 119.750 120.300 0.113 0.000 2.569 287 Y HA 0.395 4.941 4.550 -0.007 0.000 0.278 287 Y C 1.481 177.480 175.900 0.166 0.000 1.130 287 Y CA 0.304 58.478 58.100 0.124 0.000 1.280 287 Y CB 0.262 38.790 38.460 0.113 0.000 1.379 287 Y HN 0.103 nan 8.280 nan 0.000 0.508 288 G N -0.986 108.018 108.800 0.341 0.000 3.291 288 G HA2 0.171 4.128 3.960 -0.006 0.000 0.173 288 G HA3 0.171 4.128 3.960 -0.006 0.000 0.173 288 G C -1.267 173.733 174.900 0.166 0.000 1.099 288 G CA -0.273 44.999 45.100 0.286 0.000 0.794 288 G HN -0.034 nan 8.290 nan 0.000 0.651 289 D N 0.671 121.108 120.400 0.061 0.000 2.713 289 D HA 0.225 4.861 4.640 -0.006 0.000 0.229 289 D C 0.535 176.900 176.300 0.108 0.000 1.136 289 D CA -0.347 53.692 54.000 0.064 0.000 1.010 289 D CB -0.024 40.736 40.800 -0.067 0.000 1.084 289 D HN 0.142 nan 8.370 nan 0.000 0.495 290 D N 0.932 121.422 120.400 0.150 0.000 2.263 290 D HA -0.139 4.497 4.640 -0.006 0.000 0.208 290 D C 0.327 176.723 176.300 0.160 0.000 0.971 290 D CA 0.502 54.602 54.000 0.166 0.000 0.867 290 D CB -0.007 40.910 40.800 0.195 0.000 0.929 290 D HN 0.417 nan 8.370 nan 0.000 0.492 291 D N -0.130 120.363 120.400 0.155 0.000 2.751 291 D HA -0.177 4.460 4.640 -0.006 0.000 0.233 291 D C 0.018 176.384 176.300 0.109 0.000 1.149 291 D CA 0.370 54.461 54.000 0.151 0.000 0.682 291 D CB -1.233 39.730 40.800 0.273 0.000 1.068 291 D HN 0.325 nan 8.370 nan 0.000 0.429 292 L N 0.068 121.362 121.223 0.120 0.000 2.468 292 L HA 0.207 4.544 4.340 -0.006 0.000 0.254 292 L C 0.946 177.891 176.870 0.125 0.000 1.171 292 L CA -0.640 54.273 54.840 0.121 0.000 0.809 292 L CB 0.396 42.532 42.059 0.129 0.000 1.155 292 L HN -0.189 nan 8.230 nan 0.000 0.473 293 D N 1.355 121.844 120.400 0.148 0.000 2.531 293 D HA 0.189 4.825 4.640 -0.006 0.000 0.239 293 D C 0.191 176.562 176.300 0.120 0.000 1.144 293 D CA 0.260 54.349 54.000 0.149 0.000 0.869 293 D CB 0.614 41.491 40.800 0.129 0.000 1.160 293 D HN 0.586 nan 8.370 nan 0.000 0.484 294 A N 2.318 125.210 122.820 0.120 0.000 2.584 294 A HA 0.409 4.726 4.320 -0.006 0.000 0.239 294 A C 1.697 179.336 177.584 0.093 0.000 1.043 294 A CA 0.476 52.586 52.037 0.121 0.000 0.756 294 A CB -0.334 18.735 19.000 0.115 0.000 0.963 294 A HN 1.017 nan 8.150 nan 0.000 0.511 295 G N 0.925 109.789 108.800 0.108 0.000 2.189 295 G HA2 -0.079 3.878 3.960 -0.006 0.000 0.267 295 G HA3 -0.079 3.878 3.960 -0.006 0.000 0.267 295 G C 1.101 176.054 174.900 0.090 0.000 0.975 295 G CA 1.196 46.358 45.100 0.102 0.000 0.644 295 G HN 2.081 nan 8.290 nan 0.000 0.537 296 A N -0.656 122.215 122.820 0.084 0.000 2.119 296 A HA 0.469 4.786 4.320 -0.006 0.000 0.216 296 A C 2.167 179.795 177.584 0.073 0.000 1.152 296 A CA 1.798 53.879 52.037 0.074 0.000 0.708 296 A CB -0.125 18.922 19.000 0.078 0.000 0.805 296 A HN 0.500 nan 8.150 nan 0.000 0.460 297 I N -1.454 119.163 120.570 0.078 0.000 3.366 297 I HA 0.151 4.317 4.170 -0.006 0.000 0.267 297 I C 0.295 176.451 176.117 0.067 0.000 1.149 297 I CA 0.745 62.083 61.300 0.063 0.000 1.436 297 I CB -0.733 37.297 38.000 0.050 0.000 1.379 297 I HN 0.216 nan 8.210 nan 0.000 0.460 298 E N 2.412 122.662 120.200 0.084 0.000 3.108 298 E HA 0.193 4.539 4.350 -0.006 0.000 0.228 298 E C -1.802 174.878 176.600 0.135 0.000 1.176 298 E CA -1.406 55.053 56.400 0.098 0.000 0.881 298 E CB 1.787 31.533 29.700 0.077 0.000 1.354 298 E HN 0.124 nan 8.360 nan 0.000 0.400 299 P HA -0.207 nan 4.420 nan 0.000 0.218 299 P C 1.185 178.657 177.300 0.287 0.000 1.149 299 P CA 0.949 64.193 63.100 0.241 0.000 0.817 299 P CB 0.251 32.114 31.700 0.272 0.000 0.785 300 Y N 1.852 122.136 120.300 -0.026 0.000 2.242 300 Y HA -0.095 4.452 4.550 -0.004 0.000 0.291 300 Y C 2.869 178.733 175.900 -0.059 0.000 1.137 300 Y CA 1.116 59.008 58.100 -0.346 0.000 1.181 300 Y CB -0.837 37.339 38.460 -0.473 0.000 0.989 300 Y HN -0.211 nan 8.280 nan 0.000 0.527 301 R N -0.346 120.153 120.500 -0.000 0.000 2.081 301 R HA -0.183 4.153 4.340 -0.006 0.000 0.235 301 R C 2.168 178.463 176.300 -0.008 0.000 1.131 301 R CA 1.656 57.722 56.100 -0.057 0.000 0.960 301 R CB -0.635 29.671 30.300 0.010 0.000 0.856 301 R HN 0.408 nan 8.270 nan 0.000 0.436 302 L N 0.477 121.760 121.223 0.100 0.000 2.046 302 L HA -0.129 4.208 4.340 -0.006 0.000 0.208 302 L C 2.021 179.022 176.870 0.220 0.000 1.077 302 L CA 1.717 56.661 54.840 0.174 0.000 0.747 302 L CB -0.778 41.403 42.059 0.203 0.000 0.896 302 L HN 0.273 nan 8.230 nan 0.000 0.432 303 F N -0.435 119.546 119.950 0.051 0.000 2.134 303 F HA -0.199 4.326 4.527 -0.004 0.000 0.299 303 F C 1.989 177.754 175.800 -0.058 0.000 1.097 303 F CA 1.679 59.708 58.000 0.047 0.000 1.264 303 F CB -0.342 38.698 39.000 0.066 0.000 1.001 303 F HN 0.050 nan 8.300 nan 0.000 0.479 304 L N -0.556 120.454 121.223 -0.355 0.000 2.201 304 L HA -0.179 4.158 4.340 -0.006 0.000 0.212 304 L C 2.347 179.023 176.870 -0.323 0.000 1.105 304 L CA 0.672 55.226 54.840 -0.478 0.000 0.775 304 L CB -0.731 41.075 42.059 -0.421 0.000 0.913 304 L HN 0.083 nan 8.230 nan 0.000 0.440 305 V N -0.758 119.031 119.914 -0.207 0.000 2.323 305 V HA -0.249 3.867 4.120 -0.006 0.000 0.244 305 V C 2.182 178.106 176.094 -0.284 0.000 1.041 305 V CA 1.734 63.914 62.300 -0.200 0.000 1.025 305 V CB -0.482 31.242 31.823 -0.164 0.000 0.656 305 V HN 0.219 nan 8.190 nan 0.000 0.451 306 F N 0.893 120.709 119.950 -0.224 0.000 2.293 306 F HA -0.122 4.401 4.527 -0.006 0.000 0.300 306 F C 2.265 177.916 175.800 -0.249 0.000 1.086 306 F CA 1.694 59.572 58.000 -0.203 0.000 1.375 306 F CB -0.588 38.291 39.000 -0.203 0.000 1.045 306 F HN 0.246 nan 8.300 nan 0.000 0.516 307 N N 0.268 118.786 118.700 -0.303 0.000 2.166 307 N HA -0.180 4.556 4.740 -0.006 0.000 0.186 307 N C 1.715 177.125 175.510 -0.168 0.000 1.019 307 N CA 1.383 54.223 53.050 -0.349 0.000 0.856 307 N CB -0.082 38.060 38.487 -0.575 0.000 0.993 307 N HN 0.064 nan 8.380 nan 0.000 0.426 308 E N 0.181 120.292 120.200 -0.148 0.000 2.107 308 E HA -0.047 4.300 4.350 -0.006 0.000 0.191 308 E C 2.066 178.657 176.600 -0.016 0.000 0.982 308 E CA 0.438 56.785 56.400 -0.089 0.000 0.809 308 E CB -0.221 29.427 29.700 -0.086 0.000 0.756 308 E HN 0.478 nan 8.360 nan 0.000 0.459 309 L N 0.220 121.468 121.223 0.041 0.000 2.056 309 L HA -0.131 4.205 4.340 -0.006 0.000 0.207 309 L C 2.457 179.467 176.870 0.233 0.000 1.078 309 L CA 0.773 55.743 54.840 0.217 0.000 0.749 309 L CB -0.441 41.745 42.059 0.212 0.000 0.901 309 L HN -0.019 nan 8.230 nan 0.000 0.433 310 V N -0.202 119.808 119.914 0.161 0.000 2.548 310 V HA -0.259 3.857 4.120 -0.006 0.000 0.249 310 V C 2.089 178.218 176.094 0.059 0.000 1.055 310 V CA 1.880 64.259 62.300 0.132 0.000 1.065 310 V CB -0.419 31.440 31.823 0.060 0.000 0.681 310 V HN 0.456 nan 8.190 nan 0.000 0.462 311 D N 0.525 120.929 120.400 0.006 0.000 2.178 311 D HA -0.124 4.512 4.640 -0.006 0.000 0.202 311 D C 2.122 178.398 176.300 -0.040 0.000 0.974 311 D CA 1.319 55.303 54.000 -0.026 0.000 0.841 311 D CB -0.053 40.714 40.800 -0.055 0.000 0.953 311 D HN 0.363 nan 8.370 nan 0.000 0.478 312 A N 0.379 123.164 122.820 -0.059 0.000 1.908 312 A HA -0.221 4.096 4.320 -0.006 0.000 0.218 312 A C 2.172 179.724 177.584 -0.053 0.000 1.181 312 A CA 1.838 53.782 52.037 -0.156 0.000 0.627 312 A CB -0.761 17.999 19.000 -0.399 0.000 0.818 312 A HN 0.425 nan 8.150 nan 0.000 0.445 313 E N -0.284 119.953 120.200 0.061 0.000 2.106 313 E HA -0.060 4.287 4.350 -0.006 0.000 0.192 313 E C 2.087 178.712 176.600 0.042 0.000 0.984 313 E CA 0.872 57.328 56.400 0.094 0.000 0.806 313 E CB -0.242 29.549 29.700 0.151 0.000 0.750 313 E HN 0.533 nan 8.360 nan 0.000 0.458 314 A N 1.229 124.062 122.820 0.023 0.000 1.972 314 A HA -0.120 4.196 4.320 -0.006 0.000 0.219 314 A C 2.034 179.611 177.584 -0.011 0.000 1.169 314 A CA 1.095 53.135 52.037 0.005 0.000 0.635 314 A CB -0.333 18.666 19.000 -0.003 0.000 0.810 314 A HN 0.157 nan 8.150 nan 0.000 0.446 315 R N -1.102 119.380 120.500 -0.029 0.000 2.313 315 R HA 0.162 4.499 4.340 -0.006 0.000 0.199 315 R C 1.057 177.334 176.300 -0.038 0.000 0.958 315 R CA 0.479 56.553 56.100 -0.044 0.000 1.047 315 R CB -0.204 30.052 30.300 -0.072 0.000 0.955 315 R HN 0.662 nan 8.270 nan 0.000 0.481 316 G N 1.524 110.312 108.800 -0.020 0.000 2.246 316 G HA2 -0.248 3.709 3.960 -0.006 0.000 0.273 316 G HA3 -0.248 3.709 3.960 -0.006 0.000 0.273 316 G C 0.142 175.031 174.900 -0.019 0.000 1.055 316 G CA 0.012 45.108 45.100 -0.007 0.000 0.851 316 G HN 0.152 nan 8.290 nan 0.000 0.500 317 V N 1.388 121.275 119.914 -0.045 0.000 2.450 317 V HA 0.144 4.260 4.120 -0.006 0.000 0.281 317 V C 1.043 177.135 176.094 -0.004 0.000 1.019 317 V CA 0.006 62.264 62.300 -0.070 0.000 1.062 317 V CB 0.820 32.523 31.823 -0.200 0.000 0.979 317 V HN 0.306 nan 8.190 nan 0.000 0.477 318 K N 3.501 123.903 120.400 0.004 0.000 2.237 318 K HA 0.344 4.660 4.320 -0.006 0.000 0.270 318 K C 1.160 177.785 176.600 0.042 0.000 1.015 318 K CA 0.609 56.913 56.287 0.030 0.000 0.949 318 K CB 1.001 33.519 32.500 0.031 0.000 0.976 318 K HN 1.074 nan 8.250 nan 0.000 0.472 319 G N 2.400 111.215 108.800 0.026 0.000 2.273 319 G HA2 -0.280 3.676 3.960 -0.006 0.000 0.280 319 G HA3 -0.280 3.676 3.960 -0.006 0.000 0.280 319 G C -0.443 174.418 174.900 -0.065 0.000 1.047 319 G CA 0.008 45.114 45.100 0.011 0.000 0.869 319 G HN 0.460 nan 8.290 nan 0.000 0.502 320 F N 2.394 122.091 119.950 -0.422 0.000 2.334 320 F HA 0.585 5.108 4.527 -0.006 0.000 0.367 320 F C 0.252 175.751 175.800 -0.502 0.000 1.115 320 F CA -1.741 56.073 58.000 -0.310 0.000 1.116 320 F CB 0.648 39.567 39.000 -0.136 0.000 1.230 320 F HN 0.241 nan 8.300 nan 0.000 0.484 321 H N 6.351 125.236 119.070 -0.308 0.000 2.511 321 H HA 0.228 4.781 4.556 -0.006 0.000 0.228 321 H C -2.390 172.701 175.328 -0.395 0.000 1.424 321 H CA -1.402 54.460 56.048 -0.311 0.000 1.321 321 H CB 0.058 29.759 29.762 -0.102 0.000 1.720 321 H HN 0.448 nan 8.280 nan 0.000 0.512 322 P HA 0.165 nan 4.420 nan 0.000 0.268 322 P C 0.088 177.089 177.300 -0.499 0.000 1.205 322 P CA -0.228 62.564 63.100 -0.514 0.000 0.771 322 P CB 1.239 32.618 31.700 -0.536 0.000 0.858 323 A N 3.696 126.286 122.820 -0.383 0.000 2.363 323 A HA 0.349 4.665 4.320 -0.006 0.000 0.270 323 A C -0.011 177.398 177.584 -0.291 0.000 1.121 323 A CA -0.381 51.497 52.037 -0.265 0.000 0.800 323 A CB -0.018 18.914 19.000 -0.112 0.000 1.052 323 A HN 0.628 nan 8.150 nan 0.000 0.493 324 H N 1.876 121.009 119.070 0.105 0.000 2.539 324 H HA 0.590 5.143 4.556 -0.006 0.000 0.332 324 H C -0.932 174.538 175.328 0.236 0.000 1.031 324 H CA -0.178 56.029 56.048 0.265 0.000 1.206 324 H CB 1.474 31.403 29.762 0.278 0.000 1.446 324 H HN 0.673 nan 8.280 nan 0.000 0.496 325 M N 2.884 122.724 119.600 0.400 0.000 2.484 325 M HA 0.402 4.878 4.480 -0.006 0.000 0.289 325 M C -0.447 176.016 176.300 0.272 0.000 1.206 325 M CA -0.314 55.147 55.300 0.269 0.000 0.892 325 M CB 2.625 35.352 32.600 0.213 0.000 1.712 325 M HN 0.311 nan 8.290 nan 0.000 0.462 326 I N 1.391 122.034 120.570 0.123 0.000 2.396 326 I HA 0.347 4.513 4.170 -0.006 0.000 0.292 326 I C -0.628 175.405 176.117 -0.140 0.000 0.999 326 I CA -0.100 61.246 61.300 0.077 0.000 1.310 326 I CB 1.072 39.090 38.000 0.030 0.000 1.404 326 I HN 0.617 nan 8.210 nan 0.000 0.496 327 D N 6.665 126.993 120.400 -0.120 0.000 2.375 327 D HA 0.359 4.995 4.640 -0.006 0.000 0.259 327 D C -0.986 175.249 176.300 -0.109 0.000 1.235 327 D CA -0.236 53.670 54.000 -0.156 0.000 0.924 327 D CB 0.746 41.373 40.800 -0.289 0.000 1.143 327 D HN 0.470 nan 8.370 nan 0.000 0.529 328 Q N 1.353 121.000 119.800 -0.254 0.000 2.495 328 Q HA 0.598 4.934 4.340 -0.006 0.000 0.287 328 Q C -1.174 174.401 176.000 -0.708 0.000 1.078 328 Q CA -0.927 54.689 55.803 -0.312 0.000 0.793 328 Q CB 2.321 30.948 28.738 -0.185 0.000 1.459 328 Q HN 0.271 nan 8.270 nan 0.000 0.422 329 F N 0.321 120.050 119.950 -0.367 0.000 2.547 329 F HA 0.375 4.898 4.527 -0.007 0.000 0.316 329 F C -0.735 174.751 175.800 -0.522 0.000 1.121 329 F CA -0.592 57.205 58.000 -0.338 0.000 0.911 329 F CB 1.667 40.629 39.000 -0.064 0.000 1.179 329 F HN 0.471 nan 8.300 nan 0.000 0.443 330 H N 2.500 121.714 119.070 0.240 0.000 2.673 330 H HA 0.360 4.912 4.556 -0.006 0.000 0.293 330 H C 0.155 175.588 175.328 0.174 0.000 1.065 330 H CA -0.531 55.614 56.048 0.161 0.000 1.236 330 H CB 0.535 30.351 29.762 0.090 0.000 1.389 330 H HN 0.411 nan 8.280 nan 0.000 0.481 331 N N 1.874 120.709 118.700 0.225 0.000 2.405 331 N HA -0.044 4.692 4.740 -0.006 0.000 0.175 331 N C 0.936 176.570 175.510 0.207 0.000 1.051 331 N CA 0.671 53.849 53.050 0.214 0.000 0.899 331 N CB 0.942 39.547 38.487 0.198 0.000 1.000 331 N HN 0.489 nan 8.380 nan 0.000 0.451 332 V N -2.372 117.646 119.914 0.173 0.000 3.111 332 V HA 0.442 4.559 4.120 -0.006 0.000 0.343 332 V C -0.009 176.148 176.094 0.106 0.000 1.417 332 V CA -0.311 62.062 62.300 0.122 0.000 1.142 332 V CB -0.166 31.707 31.823 0.083 0.000 1.114 332 V HN 0.136 nan 8.190 nan 0.000 0.520 333 T N -3.748 110.884 114.554 0.130 0.000 2.841 333 T HA 0.469 4.815 4.350 -0.006 0.000 0.296 333 T C -1.195 173.559 174.700 0.089 0.000 1.166 333 T CA -0.327 61.831 62.100 0.096 0.000 1.007 333 T CB 2.131 71.048 68.868 0.081 0.000 1.253 333 T HN 0.165 nan 8.240 nan 0.000 0.511 334 D N 1.375 121.810 120.400 0.057 0.000 2.358 334 D HA 0.226 4.862 4.640 -0.006 0.000 0.258 334 D C -1.508 174.761 176.300 -0.052 0.000 1.223 334 D CA -1.874 52.158 54.000 0.053 0.000 0.886 334 D CB 1.379 42.239 40.800 0.100 0.000 1.120 334 D HN 0.118 nan 8.370 nan 0.000 0.482 335 P HA -0.148 nan 4.420 nan 0.000 0.217 335 P C 1.638 178.726 177.300 -0.353 0.000 1.151 335 P CA 1.033 64.012 63.100 -0.202 0.000 0.849 335 P CB 0.259 31.972 31.700 0.022 0.000 0.787 336 I N -0.584 119.837 120.570 -0.247 0.000 2.226 336 I HA -0.229 3.937 4.170 -0.006 0.000 0.245 336 I C 2.251 178.080 176.117 -0.480 0.000 1.100 336 I CA 1.526 62.605 61.300 -0.368 0.000 1.374 336 I CB -0.625 37.117 38.000 -0.429 0.000 1.057 336 I HN 0.024 nan 8.210 nan 0.000 0.413 337 E N 0.310 120.232 120.200 -0.463 0.000 2.072 337 E HA -0.163 4.183 4.350 -0.006 0.000 0.191 337 E C 2.343 178.791 176.600 -0.253 0.000 0.985 337 E CA 1.355 57.545 56.400 -0.351 0.000 0.801 337 E CB -0.093 29.497 29.700 -0.183 0.000 0.750 337 E HN 0.326 nan 8.360 nan 0.000 0.452 338 S N 0.917 116.442 115.700 -0.291 0.000 2.368 338 S HA -0.069 4.398 4.470 -0.006 0.000 0.224 338 S C 2.004 176.439 174.600 -0.275 0.000 1.029 338 S CA 0.680 58.718 58.200 -0.270 0.000 0.988 338 S CB -0.092 62.887 63.200 -0.367 0.000 0.838 338 S HN 0.170 nan 8.310 nan 0.000 0.462 339 L N 0.779 121.765 121.223 -0.394 0.000 2.093 339 L HA -0.067 4.269 4.340 -0.006 0.000 0.208 339 L C 2.114 178.887 176.870 -0.162 0.000 1.085 339 L CA 0.925 55.624 54.840 -0.236 0.000 0.755 339 L CB -0.464 41.449 42.059 -0.244 0.000 0.904 339 L HN 0.316 nan 8.230 nan 0.000 0.435 340 I N -0.003 120.449 120.570 -0.196 0.000 2.142 340 I HA -0.305 3.861 4.170 -0.006 0.000 0.240 340 I C 2.077 178.134 176.117 -0.100 0.000 1.078 340 I CA 1.328 62.538 61.300 -0.151 0.000 1.343 340 I CB -0.311 37.575 38.000 -0.189 0.000 1.046 340 I HN 0.323 nan 8.210 nan 0.000 0.405 341 N N 0.319 118.962 118.700 -0.096 0.000 2.309 341 N HA -0.098 4.638 4.740 -0.006 0.000 0.182 341 N C 1.931 177.417 175.510 -0.040 0.000 1.018 341 N CA 0.983 53.998 53.050 -0.058 0.000 0.876 341 N CB -0.163 38.297 38.487 -0.045 0.000 0.972 341 N HN 0.193 nan 8.380 nan 0.000 0.434 342 S N 0.366 116.044 115.700 -0.036 0.000 2.371 342 S HA 0.032 4.498 4.470 -0.006 0.000 0.224 342 S C 2.046 176.632 174.600 -0.025 0.000 1.029 342 S CA 0.888 59.085 58.200 -0.005 0.000 0.978 342 S CB -0.206 63.015 63.200 0.035 0.000 0.833 342 S HN 0.474 nan 8.310 nan 0.000 0.466 343 A N 2.236 125.036 122.820 -0.034 0.000 1.933 343 A HA -0.140 4.177 4.320 -0.006 0.000 0.218 343 A C 1.845 179.402 177.584 -0.045 0.000 1.175 343 A CA 1.536 53.557 52.037 -0.027 0.000 0.628 343 A CB -0.806 18.183 19.000 -0.019 0.000 0.814 343 A HN 0.607 nan 8.150 nan 0.000 0.444 344 N N -0.845 117.825 118.700 -0.050 0.000 2.084 344 N HA -0.195 4.541 4.740 -0.006 0.000 0.190 344 N C 1.852 177.311 175.510 -0.085 0.000 1.030 344 N CA 1.327 54.342 53.050 -0.058 0.000 0.849 344 N CB -0.148 38.310 38.487 -0.048 0.000 1.012 344 N HN 0.532 nan 8.380 nan 0.000 0.423 345 E N 1.362 121.518 120.200 -0.073 0.000 2.110 345 E HA -0.088 4.258 4.350 -0.006 0.000 0.193 345 E C 1.727 178.238 176.600 -0.149 0.000 0.988 345 E CA 0.910 57.264 56.400 -0.076 0.000 0.804 345 E CB -0.108 29.576 29.700 -0.026 0.000 0.745 345 E HN 0.357 nan 8.360 nan 0.000 0.458 346 I N -0.130 120.323 120.570 -0.195 0.000 2.252 346 I HA -0.230 3.936 4.170 -0.006 0.000 0.245 346 I C 2.511 178.266 176.117 -0.604 0.000 1.102 346 I CA 1.035 62.109 61.300 -0.377 0.000 1.385 346 I CB -0.219 37.582 38.000 -0.331 0.000 1.064 346 I HN 0.046 nan 8.210 nan 0.000 0.414 347 R N 0.152 120.427 120.500 -0.375 0.000 2.148 347 R HA -0.134 4.203 4.340 -0.006 0.000 0.227 347 R C 2.411 178.514 176.300 -0.327 0.000 1.103 347 R CA 0.878 56.754 56.100 -0.373 0.000 0.983 347 R CB -0.242 29.980 30.300 -0.131 0.000 0.874 347 R HN 0.320 nan 8.270 nan 0.000 0.451 348 R N 0.518 120.866 120.500 -0.252 0.000 2.073 348 R HA -0.107 4.229 4.340 -0.006 0.000 0.234 348 R C 2.118 178.299 176.300 -0.198 0.000 1.134 348 R CA 1.579 57.569 56.100 -0.184 0.000 0.952 348 R CB -0.213 30.015 30.300 -0.120 0.000 0.850 348 R HN 0.181 nan 8.270 nan 0.000 0.433 349 A N 0.027 122.701 122.820 -0.244 0.000 1.902 349 A HA -0.221 4.095 4.320 -0.006 0.000 0.217 349 A C 2.006 179.373 177.584 -0.363 0.000 1.181 349 A CA 1.351 53.308 52.037 -0.133 0.000 0.623 349 A CB -0.854 18.105 19.000 -0.070 0.000 0.818 349 A HN 0.624 nan 8.150 nan 0.000 0.443 350 Y N 0.738 120.374 120.300 -1.107 0.000 2.145 350 Y HA -0.081 4.466 4.550 -0.006 0.000 0.286 350 Y C 2.634 178.238 175.900 -0.493 0.000 1.145 350 Y CA 1.198 58.613 58.100 -1.141 0.000 1.148 350 Y CB -0.753 36.692 38.460 -1.691 0.000 0.981 350 Y HN 0.298 nan 8.280 nan 0.000 0.507 351 A N 0.291 122.812 122.820 -0.497 0.000 1.883 351 A HA -0.282 4.035 4.320 -0.006 0.000 0.217 351 A C 2.134 179.567 177.584 -0.252 0.000 1.186 351 A CA 2.111 53.912 52.037 -0.394 0.000 0.624 351 A CB -0.873 17.995 19.000 -0.220 0.000 0.822 351 A HN 0.681 nan 8.150 nan 0.000 0.444 352 Q N -0.782 118.952 119.800 -0.111 0.000 2.124 352 Q HA -0.086 4.251 4.340 -0.006 0.000 0.202 352 Q C 2.377 178.523 176.000 0.244 0.000 0.977 352 Q CA 1.396 57.237 55.803 0.063 0.000 0.850 352 Q CB -0.400 28.407 28.738 0.115 0.000 0.901 352 Q HN 0.698 nan 8.270 nan 0.000 0.429 353 A N 0.674 123.593 122.820 0.165 0.000 1.972 353 A HA -0.143 4.174 4.320 -0.006 0.000 0.219 353 A C 1.978 179.520 177.584 -0.069 0.000 1.169 353 A CA 1.013 53.065 52.037 0.025 0.000 0.635 353 A CB -0.554 18.369 19.000 -0.129 0.000 0.810 353 A HN 0.308 nan 8.150 nan 0.000 0.446 354 L N -0.693 120.399 121.223 -0.219 0.000 2.275 354 L HA -0.083 4.253 4.340 -0.006 0.000 0.215 354 L C 2.124 178.932 176.870 -0.104 0.000 1.119 354 L CA 0.556 55.264 54.840 -0.222 0.000 0.790 354 L CB -0.377 41.457 42.059 -0.376 0.000 0.919 354 L HN 0.375 nan 8.230 nan 0.000 0.443 355 L N -0.766 120.422 121.223 -0.058 0.000 2.395 355 L HA 0.001 4.338 4.340 -0.006 0.000 0.218 355 L C 0.850 177.733 176.870 0.022 0.000 1.130 355 L CA -0.191 54.634 54.840 -0.025 0.000 0.826 355 L CB -0.187 41.855 42.059 -0.030 0.000 0.941 355 L HN -0.034 nan 8.230 nan 0.000 0.451 356 V N 1.437 121.392 119.914 0.068 0.000 2.557 356 V HA -0.139 3.978 4.120 -0.006 0.000 0.301 356 V C 0.477 176.602 176.094 0.051 0.000 1.026 356 V CA 0.217 62.574 62.300 0.094 0.000 1.137 356 V CB 0.425 32.319 31.823 0.119 0.000 0.917 356 V HN 0.163 nan 8.190 nan 0.000 0.484 357 D N 5.039 125.474 120.400 0.058 0.000 2.435 357 D HA 0.110 4.746 4.640 -0.006 0.000 0.230 357 D C 1.275 177.598 176.300 0.038 0.000 1.215 357 D CA -0.035 53.987 54.000 0.038 0.000 0.947 357 D CB 0.346 41.173 40.800 0.045 0.000 1.048 357 D HN 0.453 nan 8.370 nan 0.000 0.512 358 R N 2.230 122.742 120.500 0.019 0.000 2.235 358 R HA -0.007 4.329 4.340 -0.006 0.000 0.213 358 R C 1.904 178.198 176.300 -0.010 0.000 1.059 358 R CA 0.899 57.005 56.100 0.011 0.000 0.997 358 R CB 0.183 30.485 30.300 0.003 0.000 0.884 358 R HN 0.390 nan 8.270 nan 0.000 0.462 359 A N 1.311 124.118 122.820 -0.021 0.000 1.873 359 A HA -0.062 4.254 4.320 -0.006 0.000 0.215 359 A C 2.353 179.884 177.584 -0.088 0.000 1.186 359 A CA 1.531 53.540 52.037 -0.047 0.000 0.616 359 A CB -0.588 18.386 19.000 -0.043 0.000 0.823 359 A HN 0.347 nan 8.150 nan 0.000 0.442 360 A N -0.516 122.253 122.820 -0.086 0.000 1.902 360 A HA -0.023 4.294 4.320 -0.006 0.000 0.217 360 A C 2.134 179.606 177.584 -0.187 0.000 1.181 360 A CA 1.720 53.642 52.037 -0.192 0.000 0.623 360 A CB -0.677 18.299 19.000 -0.041 0.000 0.818 360 A HN 0.661 nan 8.150 nan 0.000 0.443 361 L N 1.043 122.283 121.223 0.029 0.000 2.012 361 L HA -0.185 4.152 4.340 -0.006 0.000 0.210 361 L C 2.786 179.683 176.870 0.045 0.000 1.073 361 L CA 2.920 57.834 54.840 0.122 0.000 0.748 361 L CB -0.747 41.372 42.059 0.100 0.000 0.891 361 L HN 0.527 nan 8.230 nan 0.000 0.431 362 S N -1.201 114.489 115.700 -0.017 0.000 2.383 362 S HA -0.107 4.359 4.470 -0.006 0.000 0.229 362 S C 2.101 176.668 174.600 -0.056 0.000 1.030 362 S CA 0.883 59.067 58.200 -0.028 0.000 1.002 362 S CB -1.600 61.578 63.200 -0.037 0.000 0.829 362 S HN 0.512 nan 8.310 nan 0.000 0.467 363 G N 0.238 108.951 108.800 -0.146 0.000 2.402 363 G HA2 -0.089 3.868 3.960 -0.006 0.000 0.216 363 G HA3 -0.089 3.868 3.960 -0.006 0.000 0.216 363 G C 1.178 175.995 174.900 -0.138 0.000 1.162 363 G CA 0.749 45.730 45.100 -0.200 0.000 0.777 363 G HN 0.573 nan 8.290 nan 0.000 0.539 364 Y N 0.991 121.292 120.300 0.003 0.000 2.293 364 Y HA -0.034 4.513 4.550 -0.006 0.000 0.291 364 Y C 3.077 178.979 175.900 0.003 0.000 1.137 364 Y CA 1.039 59.142 58.100 0.004 0.000 1.202 364 Y CB -0.444 38.021 38.460 0.009 0.000 0.990 364 Y HN 0.290 nan 8.280 nan 0.000 0.537 365 Q N -0.009 119.872 119.800 0.135 0.000 2.083 365 Q HA -0.168 4.168 4.340 -0.006 0.000 0.198 365 Q C 1.982 178.010 176.000 0.047 0.000 0.969 365 Q CA 1.520 57.368 55.803 0.076 0.000 0.838 365 Q CB -0.181 28.585 28.738 0.046 0.000 0.900 365 Q HN 0.585 nan 8.270 nan 0.000 0.436 366 E N 0.910 121.126 120.200 0.027 0.000 2.077 366 E HA -0.172 4.175 4.350 -0.006 0.000 0.193 366 E C 1.054 177.669 176.600 0.024 0.000 0.989 366 E CA 1.088 57.496 56.400 0.013 0.000 0.800 366 E CB 0.021 29.717 29.700 -0.007 0.000 0.746 366 E HN 0.325 nan 8.360 nan 0.000 0.452 367 D N 0.119 120.544 120.400 0.041 0.000 2.328 367 D HA 0.015 4.651 4.640 -0.006 0.000 0.226 367 D C -0.401 175.935 176.300 0.059 0.000 1.066 367 D CA 0.148 54.177 54.000 0.050 0.000 0.861 367 D CB -0.140 40.699 40.800 0.065 0.000 0.912 367 D HN 0.136 nan 8.370 nan 0.000 0.521 368 N N 1.251 119.986 118.700 0.059 0.000 2.735 368 N HA -0.186 4.551 4.740 -0.006 0.000 0.248 368 N C -0.674 174.867 175.510 0.051 0.000 1.083 368 N CA 0.406 53.485 53.050 0.048 0.000 0.703 368 N CB -0.670 37.835 38.487 0.030 0.000 1.005 368 N HN 0.084 nan 8.380 nan 0.000 0.550 369 D N 0.013 120.464 120.400 0.084 0.000 2.563 369 D HA 0.455 5.091 4.640 -0.006 0.000 0.222 369 D C 1.110 177.409 176.300 -0.001 0.000 1.145 369 D CA 0.287 54.319 54.000 0.053 0.000 1.001 369 D CB 0.100 40.980 40.800 0.133 0.000 1.049 369 D HN 0.378 nan 8.370 nan 0.000 0.515 370 A N 3.348 126.166 122.820 -0.003 0.000 1.917 370 A HA -0.194 4.122 4.320 -0.006 0.000 0.219 370 A C 2.087 179.642 177.584 -0.048 0.000 1.182 370 A CA 1.095 53.125 52.037 -0.012 0.000 0.633 370 A CB -0.534 18.465 19.000 -0.003 0.000 0.819 370 A HN 0.598 nan 8.150 nan 0.000 0.448 371 L N -1.434 119.745 121.223 -0.072 0.000 2.017 371 L HA -0.172 4.165 4.340 -0.006 0.000 0.208 371 L C 2.462 179.228 176.870 -0.174 0.000 1.073 371 L CA 1.807 56.590 54.840 -0.095 0.000 0.745 371 L CB -0.211 41.797 42.059 -0.084 0.000 0.894 371 L HN 0.282 nan 8.230 nan 0.000 0.432 372 M N -0.675 118.732 119.600 -0.321 0.000 2.319 372 M HA -0.055 4.422 4.480 -0.006 0.000 0.265 372 M C 2.385 178.354 176.300 -0.551 0.000 1.068 372 M CA 1.444 56.368 55.300 -0.627 0.000 1.118 372 M CB -1.424 30.394 32.600 -1.303 0.000 1.395 372 M HN 0.467 nan 8.290 nan 0.000 0.435 373 A N -0.699 121.952 122.820 -0.282 0.000 1.873 373 A HA -0.154 4.163 4.320 -0.006 0.000 0.215 373 A C 2.381 179.975 177.584 0.015 0.000 1.186 373 A CA 2.347 54.378 52.037 -0.009 0.000 0.616 373 A CB -1.149 17.890 19.000 0.065 0.000 0.823 373 A HN 0.420 nan 8.150 nan 0.000 0.442 374 T N -1.035 113.516 114.554 -0.006 0.000 2.867 374 T HA -0.112 4.235 4.350 -0.006 0.000 0.268 374 T C 1.896 176.621 174.700 0.042 0.000 1.057 374 T CA 1.774 63.902 62.100 0.045 0.000 1.136 374 T CB -0.214 68.677 68.868 0.038 0.000 0.874 374 T HN 0.595 nan 8.240 nan 0.000 0.466 375 E N 0.406 120.589 120.200 -0.029 0.000 2.204 375 E HA -0.059 4.287 4.350 -0.006 0.000 0.194 375 E C 2.106 178.712 176.600 0.009 0.000 0.989 375 E CA 1.424 57.805 56.400 -0.032 0.000 0.824 375 E CB -0.576 29.072 29.700 -0.088 0.000 0.756 375 E HN 0.386 nan 8.360 nan 0.000 0.477 376 T N 0.726 115.297 114.554 0.029 0.000 2.821 376 T HA -0.047 4.300 4.350 -0.006 0.000 0.267 376 T C 1.707 176.492 174.700 0.140 0.000 1.046 376 T CA 1.139 63.300 62.100 0.103 0.000 1.139 376 T CB -0.140 68.839 68.868 0.186 0.000 0.871 376 T HN 0.143 nan 8.240 nan 0.000 0.454 377 L N 0.331 121.662 121.223 0.180 0.000 2.072 377 L HA -0.031 4.305 4.340 -0.006 0.000 0.205 377 L C 2.737 179.757 176.870 0.250 0.000 1.079 377 L CA 0.947 55.976 54.840 0.315 0.000 0.752 377 L CB -0.387 41.904 42.059 0.387 0.000 0.906 377 L HN 0.056 nan 8.230 nan 0.000 0.436 378 K N 0.462 120.954 120.400 0.153 0.000 2.147 378 K HA -0.126 4.191 4.320 -0.006 0.000 0.205 378 K C 2.126 178.728 176.600 0.002 0.000 1.049 378 K CA 1.167 57.488 56.287 0.057 0.000 0.936 378 K CB -0.273 32.224 32.500 -0.005 0.000 0.722 378 K HN 0.303 nan 8.250 nan 0.000 0.446 379 R N 0.152 120.661 120.500 0.013 0.000 2.120 379 R HA -0.077 4.259 4.340 -0.006 0.000 0.234 379 R C 2.259 178.538 176.300 -0.035 0.000 1.123 379 R CA 1.288 57.379 56.100 -0.016 0.000 0.975 379 R CB -0.238 30.066 30.300 0.006 0.000 0.866 379 R HN 0.162 nan 8.270 nan 0.000 0.446 380 A N 0.142 122.964 122.820 0.003 0.000 1.874 380 A HA -0.171 4.145 4.320 -0.006 0.000 0.214 380 A C 1.937 179.433 177.584 -0.147 0.000 1.189 380 A CA 0.851 52.883 52.037 -0.009 0.000 0.615 380 A CB -0.707 18.380 19.000 0.144 0.000 0.830 380 A HN 0.408 nan 8.150 nan 0.000 0.443 381 Y N 0.908 120.925 120.300 -0.472 0.000 2.224 381 Y HA -0.165 4.381 4.550 -0.006 0.000 0.289 381 Y C 2.307 177.988 175.900 -0.365 0.000 1.146 381 Y CA 1.906 59.583 58.100 -0.705 0.000 1.182 381 Y CB -0.227 37.657 38.460 -0.960 0.000 0.983 381 Y HN 0.233 nan 8.280 nan 0.000 0.524 382 R N -0.277 119.989 120.500 -0.391 0.000 2.280 382 R HA -0.004 4.332 4.340 -0.006 0.000 0.207 382 R C 0.355 176.464 176.300 -0.318 0.000 1.043 382 R CA 0.856 56.723 56.100 -0.387 0.000 1.006 382 R CB -0.481 29.695 30.300 -0.206 0.000 0.885 382 R HN 0.161 nan 8.270 nan 0.000 0.467 383 T N 1.566 115.959 114.554 -0.269 0.000 2.834 383 T HA -0.029 4.318 4.350 -0.006 0.000 0.298 383 T C -0.168 174.399 174.700 -0.222 0.000 0.966 383 T CA -0.114 61.864 62.100 -0.203 0.000 1.141 383 T CB 0.958 69.732 68.868 -0.156 0.000 0.905 383 T HN -0.005 nan 8.240 nan 0.000 0.535 384 D N 3.370 123.661 120.400 -0.182 0.000 2.374 384 D HA 0.095 4.731 4.640 -0.006 0.000 0.240 384 D C 1.114 177.334 176.300 -0.134 0.000 1.229 384 D CA -0.707 53.196 54.000 -0.162 0.000 0.895 384 D CB 0.340 41.062 40.800 -0.131 0.000 1.046 384 D HN 0.340 nan 8.370 nan 0.000 0.498 385 V N 1.626 121.459 119.914 -0.135 0.000 3.577 385 V HA 0.121 4.237 4.120 -0.006 0.000 0.294 385 V C 1.693 177.744 176.094 -0.072 0.000 1.317 385 V CA 0.074 62.309 62.300 -0.110 0.000 1.169 385 V CB -0.050 31.702 31.823 -0.120 0.000 1.011 385 V HN 0.285 nan 8.190 nan 0.000 0.426 386 E N 2.611 122.770 120.200 -0.067 0.000 2.097 386 E HA -0.123 4.223 4.350 -0.006 0.000 0.196 386 E C -0.173 176.428 176.600 0.001 0.000 1.000 386 E CA 2.348 58.724 56.400 -0.040 0.000 0.804 386 E CB -1.440 28.235 29.700 -0.043 0.000 0.740 386 E HN 0.510 nan 8.360 nan 0.000 0.454 387 P HA -0.095 nan 4.420 nan 0.000 0.218 387 P C 1.210 178.643 177.300 0.221 0.000 1.149 387 P CA 1.243 64.412 63.100 0.115 0.000 0.817 387 P CB -0.020 31.744 31.700 0.107 0.000 0.785 388 I N -1.411 119.242 120.570 0.140 0.000 2.252 388 I HA -0.203 3.963 4.170 -0.006 0.000 0.245 388 I C 2.203 178.377 176.117 0.096 0.000 1.102 388 I CA 1.263 62.669 61.300 0.175 0.000 1.385 388 I CB -0.612 37.412 38.000 0.040 0.000 1.064 388 I HN -0.105 nan 8.210 nan 0.000 0.414 389 L N 0.532 121.775 121.223 0.033 0.000 2.046 389 L HA -0.178 4.159 4.340 -0.006 0.000 0.208 389 L C 2.870 179.747 176.870 0.012 0.000 1.077 389 L CA 1.350 56.195 54.840 0.008 0.000 0.747 389 L CB -0.878 41.169 42.059 -0.021 0.000 0.896 389 L HN 0.231 nan 8.230 nan 0.000 0.432 390 A N 0.169 122.999 122.820 0.016 0.000 1.898 390 A HA -0.231 4.086 4.320 -0.006 0.000 0.216 390 A C 2.215 179.788 177.584 -0.020 0.000 1.181 390 A CA 1.805 53.842 52.037 0.000 0.000 0.620 390 A CB -0.405 18.598 19.000 0.004 0.000 0.819 390 A HN 0.398 nan 8.150 nan 0.000 0.442 391 E N 0.533 120.719 120.200 -0.025 0.000 2.106 391 E HA -0.019 4.328 4.350 -0.006 0.000 0.192 391 E C 1.936 178.493 176.600 -0.072 0.000 0.984 391 E CA 1.554 57.879 56.400 -0.125 0.000 0.806 391 E CB -0.528 28.977 29.700 -0.325 0.000 0.750 391 E HN 0.427 nan 8.360 nan 0.000 0.458 392 A N 0.943 123.756 122.820 -0.011 0.000 1.908 392 A HA -0.192 4.125 4.320 -0.006 0.000 0.218 392 A C 2.271 179.858 177.584 0.006 0.000 1.181 392 A CA 1.729 53.770 52.037 0.008 0.000 0.627 392 A CB -0.494 18.525 19.000 0.031 0.000 0.818 392 A HN 0.236 nan 8.150 nan 0.000 0.445 393 R N -1.126 119.375 120.500 0.002 0.000 2.066 393 R HA -0.093 4.243 4.340 -0.006 0.000 0.232 393 R C 2.559 178.851 176.300 -0.013 0.000 1.131 393 R CA 1.341 57.442 56.100 0.002 0.000 0.955 393 R CB -0.365 29.933 30.300 -0.003 0.000 0.851 393 R HN 0.567 nan 8.270 nan 0.000 0.432 394 R N 1.778 122.258 120.500 -0.033 0.000 2.094 394 R HA -0.196 4.141 4.340 -0.006 0.000 0.239 394 R C 2.275 178.550 176.300 -0.042 0.000 1.137 394 R CA 2.191 58.263 56.100 -0.047 0.000 0.943 394 R CB -0.169 30.088 30.300 -0.073 0.000 0.850 394 R HN 0.252 nan 8.270 nan 0.000 0.433 395 R N -0.148 120.326 120.500 -0.044 0.000 2.280 395 R HA -0.020 4.316 4.340 -0.006 0.000 0.207 395 R C 1.099 177.395 176.300 -0.005 0.000 1.043 395 R CA 1.611 57.692 56.100 -0.032 0.000 1.006 395 R CB -0.189 30.088 30.300 -0.039 0.000 0.885 395 R HN 0.251 nan 8.270 nan 0.000 0.467 396 T N -3.979 110.579 114.554 0.007 0.000 3.134 396 T HA 0.375 4.721 4.350 -0.006 0.000 0.260 396 T C 1.132 175.846 174.700 0.024 0.000 1.027 396 T CA -0.008 62.108 62.100 0.028 0.000 0.913 396 T CB 1.000 69.903 68.868 0.058 0.000 1.046 396 T HN 0.419 nan 8.240 nan 0.000 0.553 397 G N 0.153 108.956 108.800 0.004 0.000 2.157 397 G HA2 -0.039 3.918 3.960 -0.006 0.000 0.239 397 G HA3 -0.039 3.918 3.960 -0.006 0.000 0.239 397 G C 0.457 175.352 174.900 -0.009 0.000 0.982 397 G CA -0.260 44.838 45.100 -0.003 0.000 0.650 397 G HN 0.995 nan 8.290 nan 0.000 0.527 398 G N -0.446 108.351 108.800 -0.005 0.000 2.531 398 G HA2 0.819 4.775 3.960 -0.006 0.000 0.281 398 G HA3 0.819 4.775 3.960 -0.006 0.000 0.281 398 G C 0.199 175.087 174.900 -0.019 0.000 1.382 398 G CA 0.209 45.304 45.100 -0.007 0.000 1.045 398 G HN 1.525 nan 8.290 nan 0.000 0.533 399 A N -1.272 121.538 122.820 -0.016 0.000 2.317 399 A HA 0.562 4.879 4.320 -0.006 0.000 0.327 399 A C 1.134 178.708 177.584 -0.017 0.000 1.178 399 A CA -0.512 51.514 52.037 -0.018 0.000 0.817 399 A CB 1.646 20.640 19.000 -0.010 0.000 1.189 399 A HN 0.659 nan 8.150 nan 0.000 0.489 400 V N 1.320 121.222 119.914 -0.020 0.000 2.332 400 V HA -0.117 3.999 4.120 -0.006 0.000 0.248 400 V C 0.829 176.915 176.094 -0.013 0.000 1.055 400 V CA 2.444 64.732 62.300 -0.019 0.000 1.038 400 V CB -0.300 31.509 31.823 -0.022 0.000 0.651 400 V HN 0.890 nan 8.190 nan 0.000 0.450 401 D N -1.474 118.921 120.400 -0.009 0.000 2.408 401 D HA 0.242 4.878 4.640 -0.006 0.000 0.261 401 D C -1.963 174.339 176.300 0.003 0.000 1.190 401 D CA -2.067 51.931 54.000 -0.004 0.000 0.910 401 D CB 1.937 42.736 40.800 -0.001 0.000 1.097 401 D HN 0.061 nan 8.370 nan 0.000 0.522 402 P HA -0.174 nan 4.420 nan 0.000 0.214 402 P C 1.670 178.989 177.300 0.030 0.000 1.163 402 P CA 0.688 63.788 63.100 -0.000 0.000 0.889 402 P CB 0.484 32.166 31.700 -0.029 0.000 0.790 403 V N -0.144 119.780 119.914 0.017 0.000 2.343 403 V HA -0.247 3.869 4.120 -0.006 0.000 0.247 403 V C 2.473 178.637 176.094 0.116 0.000 1.051 403 V CA 2.193 64.530 62.300 0.061 0.000 1.036 403 V CB -1.755 30.080 31.823 0.021 0.000 0.654 403 V HN 0.105 nan 8.190 nan 0.000 0.451 404 A N -0.210 122.647 122.820 0.063 0.000 1.902 404 A HA -0.224 4.092 4.320 -0.006 0.000 0.217 404 A C 2.397 180.013 177.584 0.054 0.000 1.181 404 A CA 2.517 54.585 52.037 0.051 0.000 0.623 404 A CB -0.931 18.084 19.000 0.024 0.000 0.818 404 A HN 0.508 nan 8.150 nan 0.000 0.443 405 T N -1.618 112.969 114.554 0.055 0.000 2.821 405 T HA -0.139 4.208 4.350 -0.006 0.000 0.267 405 T C 1.780 176.523 174.700 0.071 0.000 1.046 405 T CA 1.520 63.646 62.100 0.043 0.000 1.139 405 T CB -0.421 68.464 68.868 0.028 0.000 0.871 405 T HN 0.583 nan 8.240 nan 0.000 0.454 406 Y N 2.374 122.662 120.300 -0.020 0.000 2.145 406 Y HA -0.148 4.398 4.550 -0.007 0.000 0.286 406 Y C 2.445 178.359 175.900 0.024 0.000 1.145 406 Y CA 1.298 59.390 58.100 -0.014 0.000 1.148 406 Y CB -0.193 38.248 38.460 -0.032 0.000 0.981 406 Y HN 0.001 nan 8.280 nan 0.000 0.507 407 R N -0.088 120.421 120.500 0.015 0.000 2.092 407 R HA -0.094 4.243 4.340 -0.006 0.000 0.231 407 R C 2.470 178.720 176.300 -0.084 0.000 1.119 407 R CA 1.065 57.121 56.100 -0.073 0.000 0.970 407 R CB -0.623 29.701 30.300 0.040 0.000 0.864 407 R HN 0.441 nan 8.270 nan 0.000 0.440 408 A N 1.080 123.877 122.820 -0.039 0.000 2.015 408 A HA -0.147 4.169 4.320 -0.006 0.000 0.219 408 A C 2.177 179.733 177.584 -0.046 0.000 1.163 408 A CA 1.681 53.698 52.037 -0.033 0.000 0.646 408 A CB -0.375 18.617 19.000 -0.014 0.000 0.806 408 A HN 0.423 nan 8.150 nan 0.000 0.448 409 S N -1.464 114.197 115.700 -0.065 0.000 2.436 409 S HA 0.285 4.751 4.470 -0.006 0.000 0.228 409 S C 1.574 176.141 174.600 -0.054 0.000 1.014 409 S CA 1.244 59.417 58.200 -0.045 0.000 0.950 409 S CB -0.623 62.563 63.200 -0.023 0.000 0.784 409 S HN 1.934 nan 8.310 nan 0.000 0.504 410 G N 0.337 109.068 108.800 -0.116 0.000 2.160 410 G HA2 -0.378 3.578 3.960 -0.006 0.000 0.251 410 G HA3 -0.378 3.578 3.960 -0.006 0.000 0.251 410 G C 0.218 175.057 174.900 -0.102 0.000 1.008 410 G CA 0.481 45.518 45.100 -0.106 0.000 0.724 410 G HN 0.621 nan 8.290 nan 0.000 0.514 411 Y N 0.858 120.990 120.300 -0.280 0.000 2.128 411 Y HA -0.185 4.361 4.550 -0.006 0.000 0.284 411 Y C 2.800 178.622 175.900 -0.130 0.000 1.154 411 Y CA 2.783 60.765 58.100 -0.195 0.000 1.149 411 Y CB -0.176 38.159 38.460 -0.209 0.000 0.976 411 Y HN 0.326 nan 8.280 nan 0.000 0.505 412 R N 0.928 121.368 120.500 -0.099 0.000 2.091 412 R HA -0.156 4.181 4.340 -0.006 0.000 0.238 412 R C 2.255 178.501 176.300 -0.091 0.000 1.136 412 R CA 1.819 57.905 56.100 -0.023 0.000 0.959 412 R CB -1.222 29.121 30.300 0.071 0.000 0.856 412 R HN 0.424 nan 8.270 nan 0.000 0.437 413 A N 0.772 123.536 122.820 -0.094 0.000 1.933 413 A HA -0.154 4.163 4.320 -0.006 0.000 0.218 413 A C 2.263 179.785 177.584 -0.104 0.000 1.175 413 A CA 1.547 53.539 52.037 -0.075 0.000 0.628 413 A CB -0.651 18.313 19.000 -0.059 0.000 0.814 413 A HN 0.446 nan 8.150 nan 0.000 0.444 414 R N 0.318 120.724 120.500 -0.156 0.000 2.082 414 R HA -0.143 4.194 4.340 -0.006 0.000 0.234 414 R C 2.043 178.224 176.300 -0.198 0.000 1.136 414 R CA 2.522 58.517 56.100 -0.174 0.000 0.935 414 R CB -0.687 29.484 30.300 -0.216 0.000 0.842 414 R HN 0.507 nan 8.270 nan 0.000 0.430 415 V N -1.408 118.316 119.914 -0.316 0.000 2.759 415 V HA 0.044 4.160 4.120 -0.006 0.000 0.256 415 V C 2.336 178.365 176.094 -0.109 0.000 1.080 415 V CA 1.488 63.645 62.300 -0.238 0.000 1.101 415 V CB -0.924 30.707 31.823 -0.320 0.000 0.698 415 V HN 0.406 nan 8.190 nan 0.000 0.477 416 A N 0.739 123.506 122.820 -0.088 0.000 1.972 416 A HA 0.180 4.497 4.320 -0.006 0.000 0.219 416 A C 2.358 179.925 177.584 -0.029 0.000 1.169 416 A CA 1.913 53.928 52.037 -0.036 0.000 0.635 416 A CB -0.749 18.237 19.000 -0.023 0.000 0.810 416 A HN 0.953 nan 8.150 nan 0.000 0.446 417 A N -0.571 122.223 122.820 -0.043 0.000 2.169 417 A HA 0.091 4.407 4.320 -0.006 0.000 0.212 417 A C 1.691 179.260 177.584 -0.026 0.000 1.153 417 A CA 1.018 53.037 52.037 -0.030 0.000 0.756 417 A CB -0.180 18.800 19.000 -0.033 0.000 0.813 417 A HN 0.615 nan 8.150 nan 0.000 0.471 418 E N -0.442 119.737 120.200 -0.035 0.000 2.364 418 E HA 0.065 4.412 4.350 -0.006 0.000 0.196 418 E C 0.075 176.671 176.600 -0.006 0.000 0.990 418 E CA 0.043 56.429 56.400 -0.023 0.000 0.886 418 E CB 0.272 29.951 29.700 -0.035 0.000 0.866 418 E HN 0.416 nan 8.360 nan 0.000 0.493 419 R N 2.600 123.097 120.500 -0.005 0.000 2.295 419 R HA 0.274 4.611 4.340 -0.006 0.000 0.324 419 R C -2.436 173.874 176.300 0.017 0.000 0.968 419 R CA -1.895 54.213 56.100 0.013 0.000 0.837 419 R CB 0.949 31.261 30.300 0.020 0.000 1.133 419 R HN -0.030 nan 8.270 nan 0.000 0.450 420 P HA 0.112 nan 4.420 nan 0.000 0.276 420 P C -0.745 176.571 177.300 0.026 0.000 1.235 420 P CA -0.276 62.837 63.100 0.021 0.000 0.772 420 P CB 1.325 33.038 31.700 0.022 0.000 0.871 421 A N 3.664 126.499 122.820 0.025 0.000 2.351 421 A HA 0.401 4.718 4.320 -0.006 0.000 0.257 421 A C 0.733 178.332 177.584 0.025 0.000 1.087 421 A CA -0.354 51.700 52.037 0.028 0.000 0.798 421 A CB -0.222 18.796 19.000 0.029 0.000 1.033 421 A HN 0.652 nan 8.150 nan 0.000 0.488 422 S N 0.463 116.178 115.700 0.025 0.000 2.549 422 S HA 0.261 4.727 4.470 -0.006 0.000 0.286 422 S C 0.673 175.284 174.600 0.018 0.000 1.314 422 S CA -0.014 58.198 58.200 0.020 0.000 1.062 422 S CB 0.795 64.003 63.200 0.015 0.000 0.865 422 S HN 1.786 nan 8.310 nan 0.000 0.498 423 V N -0.857 119.067 119.914 0.017 0.000 3.605 423 V HA 0.730 4.847 4.120 -0.006 0.000 0.284 423 V C 0.491 176.593 176.094 0.013 0.000 1.386 423 V CA 0.350 62.659 62.300 0.016 0.000 1.053 423 V CB -1.035 30.798 31.823 0.016 0.000 0.857 423 V HN 1.194 nan 8.190 nan 0.000 0.436 424 A N 0.000 122.827 122.820 0.011 0.000 2.254 424 A HA 0.000 4.316 4.320 -0.006 0.000 0.244 424 A CA 0.000 52.042 52.037 0.009 0.000 0.836 424 A CB 0.000 19.006 19.000 0.010 0.000 0.831 424 A HN 0.000 nan 8.150 nan 0.000 0.486