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 3m0l_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 0.000 175.824 175.800 0.040 0.000 0.967 4 F CA 0.000 58.011 58.000 0.019 0.000 1.383 4 F CB 0.000 39.008 39.000 0.014 0.000 1.145 5 R N 1.129 121.742 120.500 0.189 0.000 2.091 5 R HA 0.051 4.388 4.340 -0.006 0.000 0.238 5 R C 0.541 176.958 176.300 0.194 0.000 1.136 5 R CA 1.125 57.335 56.100 0.183 0.000 0.959 5 R CB 0.076 30.425 30.300 0.081 0.000 0.856 5 R HN 0.288 nan 8.270 nan 0.000 0.437 6 I N 1.068 121.722 120.570 0.140 0.000 2.354 6 I HA 0.245 4.412 4.170 -0.006 0.000 0.292 6 I C 0.226 176.390 176.117 0.079 0.000 0.989 6 I CA -1.720 59.639 61.300 0.098 0.000 1.188 6 I CB 1.027 39.049 38.000 0.037 0.000 1.342 6 I HN -0.059 nan 8.210 nan 0.000 0.457 7 A N 6.286 129.138 122.820 0.053 0.000 2.567 7 A HA 0.011 4.328 4.320 -0.006 0.000 0.240 7 A C 1.290 178.818 177.584 -0.094 0.000 1.053 7 A CA 0.180 52.214 52.037 -0.005 0.000 0.755 7 A CB 0.073 19.073 19.000 0.001 0.000 0.978 7 A HN 0.828 nan 8.150 nan 0.000 0.507 8 Q N 1.284 120.952 119.800 -0.219 0.000 2.170 8 Q HA -0.235 4.102 4.340 -0.006 0.000 0.203 8 Q C 1.301 177.201 176.000 -0.166 0.000 0.976 8 Q CA 1.906 57.530 55.803 -0.298 0.000 0.858 8 Q CB -0.175 28.270 28.738 -0.489 0.000 0.907 8 Q HN 1.060 nan 8.270 nan 0.000 0.433 9 D N -0.270 120.060 120.400 -0.116 0.000 2.218 9 D HA -0.129 4.507 4.640 -0.006 0.000 0.204 9 D C 1.686 177.951 176.300 -0.058 0.000 0.976 9 D CA 0.806 54.760 54.000 -0.076 0.000 0.853 9 D CB -0.264 40.504 40.800 -0.053 0.000 0.939 9 D HN 0.018 nan 8.370 nan 0.000 0.481 10 V N 0.379 120.261 119.914 -0.053 0.000 2.323 10 V HA -0.179 3.938 4.120 -0.006 0.000 0.244 10 V C 2.654 178.725 176.094 -0.038 0.000 1.041 10 V CA 1.129 63.407 62.300 -0.036 0.000 1.025 10 V CB -0.276 31.534 31.823 -0.022 0.000 0.656 10 V HN 0.196 nan 8.190 nan 0.000 0.451 11 V N 0.509 120.392 119.914 -0.052 0.000 2.343 11 V HA -0.261 3.855 4.120 -0.006 0.000 0.247 11 V C 2.711 178.775 176.094 -0.051 0.000 1.051 11 V CA 2.027 64.298 62.300 -0.048 0.000 1.036 11 V CB -1.170 30.613 31.823 -0.066 0.000 0.654 11 V HN 0.549 nan 8.190 nan 0.000 0.451 12 A N 0.187 122.969 122.820 -0.064 0.000 1.858 12 A HA -0.266 4.050 4.320 -0.006 0.000 0.216 12 A C 2.422 179.981 177.584 -0.042 0.000 1.190 12 A CA 2.136 54.139 52.037 -0.057 0.000 0.617 12 A CB -0.607 18.354 19.000 -0.065 0.000 0.827 12 A HN 0.486 nan 8.150 nan 0.000 0.443 13 R N -0.577 119.901 120.500 -0.038 0.000 2.091 13 R HA -0.166 4.170 4.340 -0.006 0.000 0.238 13 R C 1.826 178.111 176.300 -0.024 0.000 1.136 13 R CA 1.756 57.838 56.100 -0.029 0.000 0.959 13 R CB -0.205 30.079 30.300 -0.026 0.000 0.856 13 R HN 0.440 nan 8.270 nan 0.000 0.437 14 E N 0.347 120.533 120.200 -0.023 0.000 2.150 14 E HA -0.124 4.222 4.350 -0.006 0.000 0.193 14 E C 1.562 178.151 176.600 -0.019 0.000 0.985 14 E CA 1.049 57.439 56.400 -0.017 0.000 0.814 14 E CB -0.334 29.360 29.700 -0.011 0.000 0.752 14 E HN 0.547 nan 8.360 nan 0.000 0.466 15 N N 0.725 119.410 118.700 -0.025 0.000 2.171 15 N HA -0.121 4.615 4.740 -0.006 0.000 0.184 15 N C 1.251 176.744 175.510 -0.028 0.000 1.021 15 N CA 0.874 53.907 53.050 -0.028 0.000 0.854 15 N CB 0.065 38.531 38.487 -0.035 0.000 0.994 15 N HN 0.056 nan 8.380 nan 0.000 0.426 16 D N 0.916 121.300 120.400 -0.028 0.000 2.123 16 D HA -0.164 4.473 4.640 -0.006 0.000 0.196 16 D C 1.777 178.064 176.300 -0.021 0.000 0.992 16 D CA 0.825 54.809 54.000 -0.026 0.000 0.833 16 D CB -0.263 40.521 40.800 -0.025 0.000 0.954 16 D HN 0.188 nan 8.370 nan 0.000 0.455 17 R N 0.569 121.058 120.500 -0.019 0.000 2.200 17 R HA -0.057 4.279 4.340 -0.006 0.000 0.234 17 R C 1.236 177.528 176.300 -0.014 0.000 1.127 17 R CA 0.998 57.089 56.100 -0.015 0.000 0.989 17 R CB 0.172 30.464 30.300 -0.013 0.000 0.869 17 R HN 0.127 nan 8.270 nan 0.000 0.459 18 R N -1.574 118.917 120.500 -0.016 0.000 2.476 18 R HA 0.239 4.575 4.340 -0.006 0.000 0.276 18 R C 1.628 177.918 176.300 -0.017 0.000 0.941 18 R CA 0.358 56.449 56.100 -0.014 0.000 1.088 18 R CB 0.703 30.996 30.300 -0.013 0.000 1.216 18 R HN 0.078 nan 8.270 nan 0.000 0.533 19 A N 0.966 123.773 122.820 -0.021 0.000 1.908 19 A HA -0.213 4.103 4.320 -0.006 0.000 0.218 19 A C 2.137 179.709 177.584 -0.020 0.000 1.181 19 A CA 2.080 54.101 52.037 -0.027 0.000 0.627 19 A CB -0.519 18.462 19.000 -0.030 0.000 0.818 19 A HN 0.261 nan 8.150 nan 0.000 0.445 20 S N -0.455 115.236 115.700 -0.015 0.000 2.353 20 S HA -0.088 4.379 4.470 -0.006 0.000 0.222 20 S C 2.231 176.829 174.600 -0.003 0.000 1.035 20 S CA 1.793 59.988 58.200 -0.009 0.000 1.025 20 S CB -0.559 62.636 63.200 -0.009 0.000 0.902 20 S HN 0.879 nan 8.310 nan 0.000 0.440 21 A N 1.382 124.200 122.820 -0.004 0.000 1.908 21 A HA -0.036 4.280 4.320 -0.006 0.000 0.218 21 A C 2.177 179.767 177.584 0.009 0.000 1.181 21 A CA 1.759 53.796 52.037 0.000 0.000 0.627 21 A CB -0.946 18.052 19.000 -0.003 0.000 0.818 21 A HN 0.590 nan 8.150 nan 0.000 0.445 22 L N 0.092 121.319 121.223 0.006 0.000 2.017 22 L HA -0.150 4.187 4.340 -0.006 0.000 0.208 22 L C 2.259 179.155 176.870 0.044 0.000 1.073 22 L CA 2.747 57.598 54.840 0.018 0.000 0.745 22 L CB -0.699 41.353 42.059 -0.011 0.000 0.894 22 L HN 0.476 nan 8.230 nan 0.000 0.432 23 K N -0.782 119.629 120.400 0.019 0.000 2.009 23 K HA -0.217 4.100 4.320 -0.006 0.000 0.210 23 K C 1.965 178.605 176.600 0.067 0.000 1.049 23 K CA 1.769 58.077 56.287 0.034 0.000 0.929 23 K CB -0.115 32.389 32.500 0.007 0.000 0.714 23 K HN 0.358 nan 8.250 nan 0.000 0.440 24 E N 1.206 121.429 120.200 0.038 0.000 2.038 24 E HA -0.200 4.146 4.350 -0.006 0.000 0.195 24 E C 1.862 178.484 176.600 0.035 0.000 1.000 24 E CA 1.368 57.786 56.400 0.030 0.000 0.803 24 E CB -0.403 29.304 29.700 0.012 0.000 0.750 24 E HN 0.448 nan 8.360 nan 0.000 0.448 25 D N -0.216 120.208 120.400 0.040 0.000 2.117 25 D HA -0.150 4.487 4.640 -0.006 0.000 0.198 25 D C 1.962 178.290 176.300 0.047 0.000 0.982 25 D CA 0.784 54.801 54.000 0.029 0.000 0.828 25 D CB -0.457 40.357 40.800 0.024 0.000 0.967 25 D HN 0.222 nan 8.370 nan 0.000 0.464 26 Y N 1.919 122.201 120.300 -0.031 0.000 2.163 26 Y HA -0.151 4.395 4.550 -0.007 0.000 0.288 26 Y C 2.138 178.020 175.900 -0.029 0.000 1.136 26 Y CA 1.622 59.703 58.100 -0.031 0.000 1.147 26 Y CB 0.091 38.534 38.460 -0.028 0.000 0.987 26 Y HN -0.043 nan 8.280 nan 0.000 0.509 27 E N -0.143 120.144 120.200 0.145 0.000 2.106 27 E HA -0.180 4.166 4.350 -0.006 0.000 0.192 27 E C 2.330 178.911 176.600 -0.033 0.000 0.984 27 E CA 0.817 57.252 56.400 0.058 0.000 0.806 27 E CB -0.287 29.460 29.700 0.078 0.000 0.750 27 E HN 0.567 nan 8.360 nan 0.000 0.458 28 A N 1.560 124.362 122.820 -0.031 0.000 1.873 28 A HA -0.160 4.157 4.320 -0.006 0.000 0.215 28 A C 2.202 179.732 177.584 -0.091 0.000 1.186 28 A CA 1.040 53.048 52.037 -0.049 0.000 0.616 28 A CB -0.558 18.420 19.000 -0.037 0.000 0.823 28 A HN 0.226 nan 8.150 nan 0.000 0.442 29 L N 0.287 121.431 121.223 -0.130 0.000 2.083 29 L HA -0.024 4.312 4.340 -0.006 0.000 0.209 29 L C 2.342 179.081 176.870 -0.219 0.000 1.083 29 L CA 2.291 57.024 54.840 -0.178 0.000 0.752 29 L CB -1.093 40.832 42.059 -0.223 0.000 0.899 29 L HN 0.302 nan 8.230 nan 0.000 0.433 30 G N -1.027 107.604 108.800 -0.281 0.000 2.418 30 G HA2 -0.262 3.694 3.960 -0.006 0.000 0.217 30 G HA3 -0.262 3.694 3.960 -0.006 0.000 0.217 30 G C 1.592 176.412 174.900 -0.134 0.000 1.158 30 G CA 0.836 45.785 45.100 -0.251 0.000 0.771 30 G HN 0.636 nan 8.290 nan 0.000 0.545 31 A N 1.040 123.802 122.820 -0.097 0.000 1.898 31 A HA -0.100 4.216 4.320 -0.006 0.000 0.216 31 A C 2.214 179.759 177.584 -0.065 0.000 1.181 31 A CA 1.854 53.852 52.037 -0.064 0.000 0.620 31 A CB -0.585 18.387 19.000 -0.046 0.000 0.819 31 A HN 0.450 nan 8.150 nan 0.000 0.442 32 N N 0.383 119.037 118.700 -0.077 0.000 2.120 32 N HA -0.122 4.615 4.740 -0.006 0.000 0.188 32 N C 1.747 177.215 175.510 -0.071 0.000 1.024 32 N CA 1.591 54.599 53.050 -0.070 0.000 0.852 32 N CB -0.247 38.193 38.487 -0.078 0.000 1.003 32 N HN 0.508 nan 8.380 nan 0.000 0.424 33 L N 0.735 121.904 121.223 -0.091 0.000 2.093 33 L HA -0.069 4.267 4.340 -0.006 0.000 0.208 33 L C 2.745 179.577 176.870 -0.064 0.000 1.085 33 L CA 1.077 55.867 54.840 -0.084 0.000 0.755 33 L CB -0.541 41.451 42.059 -0.112 0.000 0.904 33 L HN 0.168 nan 8.230 nan 0.000 0.435 34 A N 0.179 122.961 122.820 -0.063 0.000 1.908 34 A HA -0.223 4.094 4.320 -0.006 0.000 0.218 34 A C 2.352 179.915 177.584 -0.035 0.000 1.181 34 A CA 1.498 53.509 52.037 -0.045 0.000 0.627 34 A CB -0.509 18.467 19.000 -0.040 0.000 0.818 34 A HN 0.320 nan 8.150 nan 0.000 0.445 35 R N -0.928 119.550 120.500 -0.037 0.000 2.193 35 R HA -0.045 4.291 4.340 -0.006 0.000 0.229 35 R C 1.631 177.916 176.300 -0.025 0.000 1.110 35 R CA 1.266 57.349 56.100 -0.029 0.000 0.988 35 R CB -0.157 30.125 30.300 -0.030 0.000 0.871 35 R HN 0.449 nan 8.270 nan 0.000 0.458 36 R N -0.660 119.822 120.500 -0.030 0.000 2.359 36 R HA 0.108 4.445 4.340 -0.006 0.000 0.231 36 R C 0.699 176.986 176.300 -0.021 0.000 0.913 36 R CA 0.464 56.550 56.100 -0.023 0.000 1.075 36 R CB 0.835 31.118 30.300 -0.028 0.000 1.087 36 R HN 0.300 nan 8.270 nan 0.000 0.515 37 G N 0.638 109.424 108.800 -0.023 0.000 2.147 37 G HA2 -0.240 3.716 3.960 -0.006 0.000 0.244 37 G HA3 -0.240 3.716 3.960 -0.006 0.000 0.244 37 G C -0.088 174.798 174.900 -0.024 0.000 1.005 37 G CA 0.092 45.179 45.100 -0.021 0.000 0.713 37 G HN 0.152 nan 8.290 nan 0.000 0.515 38 V N 0.398 120.292 119.914 -0.033 0.000 2.555 38 V HA 0.546 4.662 4.120 -0.006 0.000 0.302 38 V C -0.299 175.768 176.094 -0.045 0.000 1.038 38 V CA -0.977 61.300 62.300 -0.039 0.000 0.887 38 V CB 2.018 33.812 31.823 -0.048 0.000 0.991 38 V HN 0.295 nan 8.190 nan 0.000 0.434 39 D N 3.429 123.807 120.400 -0.037 0.000 2.380 39 D HA 0.204 4.840 4.640 -0.006 0.000 0.230 39 D C 0.968 177.243 176.300 -0.042 0.000 1.154 39 D CA -0.151 53.829 54.000 -0.032 0.000 0.859 39 D CB 1.365 42.156 40.800 -0.014 0.000 1.045 39 D HN 0.566 nan 8.370 nan 0.000 0.495 40 I N 3.488 124.016 120.570 -0.070 0.000 2.335 40 I HA -0.244 3.922 4.170 -0.006 0.000 0.251 40 I C 1.594 177.707 176.117 -0.007 0.000 1.129 40 I CA 1.138 62.377 61.300 -0.103 0.000 1.402 40 I CB 0.399 38.242 38.000 -0.262 0.000 1.069 40 I HN 0.335 nan 8.210 nan 0.000 0.424 41 E N 0.952 121.175 120.200 0.037 0.000 2.110 41 E HA -0.194 4.152 4.350 -0.006 0.000 0.193 41 E C 2.215 178.844 176.600 0.048 0.000 0.988 41 E CA 1.343 57.792 56.400 0.081 0.000 0.804 41 E CB -0.370 29.371 29.700 0.069 0.000 0.745 41 E HN 0.645 nan 8.360 nan 0.000 0.458 42 A N 0.782 123.614 122.820 0.020 0.000 1.930 42 A HA -0.098 4.218 4.320 -0.006 0.000 0.217 42 A C 2.576 180.162 177.584 0.003 0.000 1.175 42 A CA 1.172 53.216 52.037 0.012 0.000 0.627 42 A CB -0.443 18.558 19.000 0.001 0.000 0.815 42 A HN 0.134 nan 8.150 nan 0.000 0.443 43 V N -0.361 119.544 119.914 -0.015 0.000 2.307 43 V HA -0.197 3.919 4.120 -0.006 0.000 0.245 43 V C 2.718 178.809 176.094 -0.006 0.000 1.045 43 V CA 2.409 64.685 62.300 -0.041 0.000 1.024 43 V CB -1.275 30.504 31.823 -0.074 0.000 0.651 43 V HN 0.579 nan 8.190 nan 0.000 0.449 44 T N 0.635 115.211 114.554 0.036 0.000 2.746 44 T HA -0.165 4.182 4.350 -0.006 0.000 0.267 44 T C 2.077 176.807 174.700 0.050 0.000 1.039 44 T CA 1.609 63.751 62.100 0.070 0.000 1.142 44 T CB -0.454 68.501 68.868 0.145 0.000 0.866 44 T HN 0.559 nan 8.240 nan 0.000 0.444 45 A N 1.744 124.591 122.820 0.046 0.000 1.940 45 A HA -0.137 4.180 4.320 -0.006 0.000 0.219 45 A C 2.275 179.885 177.584 0.042 0.000 1.176 45 A CA 1.453 53.514 52.037 0.039 0.000 0.631 45 A CB -0.359 18.663 19.000 0.038 0.000 0.814 45 A HN 0.444 nan 8.150 nan 0.000 0.446 46 K N -0.608 119.826 120.400 0.056 0.000 2.116 46 K HA 0.029 4.345 4.320 -0.006 0.000 0.203 46 K C 1.850 178.545 176.600 0.159 0.000 1.052 46 K CA 1.087 57.437 56.287 0.105 0.000 0.952 46 K CB -0.247 32.325 32.500 0.120 0.000 0.729 46 K HN 0.308 nan 8.250 nan 0.000 0.446 47 V N 2.875 122.866 119.914 0.129 0.000 2.407 47 V HA -0.235 3.882 4.120 -0.006 0.000 0.248 47 V C 2.219 178.325 176.094 0.019 0.000 1.055 47 V CA 2.074 64.454 62.300 0.134 0.000 1.049 47 V CB -0.633 31.224 31.823 0.055 0.000 0.662 47 V HN 0.476 nan 8.190 nan 0.000 0.455 48 E N 0.453 120.649 120.200 -0.006 0.000 2.472 48 E HA -0.178 4.168 4.350 -0.006 0.000 0.200 48 E C 1.543 178.042 176.600 -0.169 0.000 1.046 48 E CA 0.851 57.229 56.400 -0.038 0.000 0.871 48 E CB -0.164 29.542 29.700 0.011 0.000 0.806 48 E HN 0.553 nan 8.360 nan 0.000 0.533 49 K N 0.186 120.425 120.400 -0.269 0.000 2.387 49 K HA 0.144 4.460 4.320 -0.006 0.000 0.203 49 K C -0.510 175.466 176.600 -1.041 0.000 1.030 49 K CA -0.420 55.515 56.287 -0.587 0.000 1.099 49 K CB 0.342 32.725 32.500 -0.194 0.000 0.863 49 K HN 0.043 nan 8.250 nan 0.000 0.529 50 F N 1.583 121.010 119.950 -0.872 0.000 2.424 50 F HA 0.308 4.832 4.527 -0.005 0.000 0.356 50 F C -0.659 174.654 175.800 -0.811 0.000 1.110 50 F CA -0.816 56.686 58.000 -0.830 0.000 1.161 50 F CB 0.318 38.802 39.000 -0.860 0.000 1.115 50 F HN -0.219 nan 8.300 nan 0.000 0.507 51 F N 5.281 124.733 119.950 -0.830 0.000 2.546 51 F HA 0.666 5.189 4.527 -0.006 0.000 0.320 51 F C -0.568 174.918 175.800 -0.522 0.000 1.076 51 F CA -1.352 56.361 58.000 -0.480 0.000 0.928 51 F CB 1.682 40.521 39.000 -0.267 0.000 1.189 51 F HN 0.226 nan 8.300 nan 0.000 0.465 52 V N 2.235 122.148 119.914 -0.002 0.000 2.686 52 V HA 0.839 4.955 4.120 -0.006 0.000 0.306 52 V C -0.627 175.510 176.094 0.073 0.000 1.065 52 V CA -0.812 61.538 62.300 0.082 0.000 0.894 52 V CB 1.482 33.406 31.823 0.168 0.000 1.004 52 V HN 1.030 nan 8.190 nan 0.000 0.424 53 A N 5.331 128.198 122.820 0.079 0.000 2.462 53 A HA 0.559 4.876 4.320 -0.006 0.000 0.243 53 A C -0.091 177.470 177.584 -0.038 0.000 1.076 53 A CA 0.304 52.347 52.037 0.010 0.000 0.773 53 A CB 0.931 19.948 19.000 0.028 0.000 1.010 53 A HN 1.576 nan 8.150 nan 0.000 0.493 54 V N 4.994 124.849 119.914 -0.097 0.000 2.439 54 V HA 0.528 4.644 4.120 -0.006 0.000 0.282 54 V C -2.222 173.702 176.094 -0.283 0.000 1.039 54 V CA -2.218 59.984 62.300 -0.163 0.000 0.913 54 V CB 1.661 33.400 31.823 -0.139 0.000 0.983 54 V HN 0.841 nan 8.190 nan 0.000 0.460 55 P HA 0.167 nan 4.420 nan 0.000 0.281 55 P C 0.700 177.577 177.300 -0.705 0.000 1.252 55 P CA -0.003 62.470 63.100 -1.044 0.000 0.778 55 P CB 1.550 32.163 31.700 -1.812 0.000 0.895 56 S N 3.005 118.474 115.700 -0.385 0.000 2.382 56 S HA -0.183 4.284 4.470 -0.006 0.000 0.228 56 S C 1.515 176.142 174.600 0.044 0.000 1.027 56 S CA 0.785 58.971 58.200 -0.024 0.000 0.991 56 S CB -1.456 61.877 63.200 0.221 0.000 0.823 56 S HN 0.698 nan 8.310 nan 0.000 0.469 57 W N 1.770 123.139 121.300 0.116 0.000 2.961 57 W HA 0.548 5.204 4.660 -0.006 0.000 0.240 57 W C 1.627 178.080 176.519 -0.110 0.000 1.305 57 W CA -0.212 57.151 57.345 0.030 0.000 1.465 57 W CB -0.673 28.870 29.460 0.140 0.000 1.135 57 W HN 0.226 nan 8.180 nan 0.000 0.688 58 G N 0.660 109.243 108.800 -0.360 0.000 2.986 58 G HA2 -0.040 3.916 3.960 -0.006 0.000 0.213 58 G HA3 -0.040 3.916 3.960 -0.006 0.000 0.213 58 G C 1.090 176.026 174.900 0.061 0.000 1.156 58 G CA 0.551 45.543 45.100 -0.180 0.000 0.763 58 G HN 0.279 nan 8.290 nan 0.000 0.547 59 V N 0.771 120.682 119.914 -0.005 0.000 2.951 59 V HA 0.384 4.500 4.120 -0.006 0.000 0.255 59 V C 1.367 177.506 176.094 0.075 0.000 1.088 59 V CA 1.158 63.469 62.300 0.017 0.000 1.109 59 V CB -0.263 31.564 31.823 0.007 0.000 0.724 59 V HN 0.226 nan 8.190 nan 0.000 0.471 60 G N -0.293 108.568 108.800 0.102 0.000 2.434 60 G HA2 0.453 4.410 3.960 -0.006 0.000 0.330 60 G HA3 0.453 4.410 3.960 -0.006 0.000 0.330 60 G C -0.356 174.640 174.900 0.160 0.000 1.155 60 G CA -0.209 44.959 45.100 0.112 0.000 0.917 60 G HN 0.223 nan 8.290 nan 0.000 0.493 61 T N 0.577 115.220 114.554 0.149 0.000 2.916 61 T HA 0.434 4.780 4.350 -0.006 0.000 0.303 61 T C 1.037 175.849 174.700 0.186 0.000 1.025 61 T CA 0.618 62.826 62.100 0.181 0.000 1.142 61 T CB 1.098 70.059 68.868 0.155 0.000 0.947 61 T HN 0.714 nan 8.240 nan 0.000 0.544 62 G N 0.777 109.721 108.800 0.240 0.000 2.568 62 G HA2 0.753 4.709 3.960 -0.006 0.000 0.293 62 G HA3 0.753 4.709 3.960 -0.006 0.000 0.293 62 G C -0.070 174.882 174.900 0.087 0.000 1.347 62 G CA -0.320 44.918 45.100 0.229 0.000 1.039 62 G HN 1.002 nan 8.290 nan 0.000 0.523 63 G N -2.176 106.606 108.800 -0.030 0.000 2.600 63 G HA2 0.678 4.634 3.960 -0.006 0.000 0.293 63 G HA3 0.678 4.634 3.960 -0.006 0.000 0.293 63 G C -0.500 174.348 174.900 -0.087 0.000 1.408 63 G CA 0.418 45.492 45.100 -0.045 0.000 0.782 63 G HN 1.159 nan 8.290 nan 0.000 0.482 64 T N -2.914 111.618 114.554 -0.036 0.000 2.841 64 T HA 0.471 4.817 4.350 -0.006 0.000 0.276 64 T C 1.427 176.084 174.700 -0.072 0.000 1.003 64 T CA -0.127 61.963 62.100 -0.017 0.000 0.995 64 T CB 1.682 70.627 68.868 0.128 0.000 1.260 64 T HN 0.838 nan 8.240 nan 0.000 0.581 65 R N -0.646 119.772 120.500 -0.136 0.000 2.285 65 R HA 0.112 4.448 4.340 -0.006 0.000 0.213 65 R C 1.030 177.101 176.300 -0.381 0.000 1.068 65 R CA 1.032 56.968 56.100 -0.273 0.000 1.004 65 R CB -0.655 29.431 30.300 -0.357 0.000 0.873 65 R HN 0.502 nan 8.270 nan 0.000 0.467 66 F N 0.856 120.791 119.950 -0.025 0.000 2.374 66 F HA 0.401 4.925 4.527 -0.005 0.000 0.291 66 F C 1.136 176.894 175.800 -0.071 0.000 1.084 66 F CA 0.616 58.603 58.000 -0.022 0.000 1.413 66 F CB 0.376 39.384 39.000 0.013 0.000 1.099 66 F HN 0.219 nan 8.300 nan 0.000 0.534 67 A N -0.451 122.384 122.820 0.025 0.000 2.544 67 A HA 0.669 4.986 4.320 -0.006 0.000 0.291 67 A C -1.277 176.070 177.584 -0.394 0.000 1.055 67 A CA -0.827 51.063 52.037 -0.246 0.000 0.651 67 A CB 1.049 19.810 19.000 -0.399 0.000 1.296 67 A HN 0.059 nan 8.150 nan 0.000 0.431 68 R N -0.002 120.140 120.500 -0.598 0.000 2.574 68 R HA 0.704 5.040 4.340 -0.006 0.000 0.288 68 R C -2.206 173.728 176.300 -0.611 0.000 1.004 68 R CA -0.463 55.380 56.100 -0.429 0.000 0.895 68 R CB 0.946 31.128 30.300 -0.195 0.000 1.191 68 R HN 0.574 nan 8.270 nan 0.000 0.444 69 F N 5.628 125.610 119.950 0.053 0.000 2.453 69 F HA 0.363 4.887 4.527 -0.004 0.000 0.358 69 F C -1.721 174.112 175.800 0.057 0.000 1.129 69 F CA -2.081 55.950 58.000 0.052 0.000 1.200 69 F CB 1.135 40.167 39.000 0.053 0.000 1.431 69 F HN 0.307 nan 8.300 nan 0.000 0.503 70 P HA 0.230 nan 4.420 nan 0.000 0.272 70 P C 0.306 177.684 177.300 0.130 0.000 1.223 70 P CA 0.057 63.230 63.100 0.123 0.000 0.784 70 P CB 1.545 33.290 31.700 0.075 0.000 0.923 71 G N 1.012 109.882 108.800 0.116 0.000 2.606 71 G HA2 0.536 4.493 3.960 -0.006 0.000 0.262 71 G HA3 0.536 4.493 3.960 -0.006 0.000 0.262 71 G C -0.329 174.620 174.900 0.081 0.000 1.394 71 G CA -0.397 44.764 45.100 0.102 0.000 1.044 71 G HN 0.657 nan 8.290 nan 0.000 0.553 72 T N -3.452 111.145 114.554 0.071 0.000 2.899 72 T HA 0.459 4.806 4.350 -0.006 0.000 0.284 72 T C 1.180 175.911 174.700 0.052 0.000 1.004 72 T CA 0.690 62.822 62.100 0.052 0.000 1.043 72 T CB 1.107 69.998 68.868 0.038 0.000 1.013 72 T HN 2.155 nan 8.240 nan 0.000 0.518 73 G N 1.266 110.087 108.800 0.034 0.000 2.273 73 G HA2 -0.200 3.757 3.960 -0.006 0.000 0.280 73 G HA3 -0.200 3.757 3.960 -0.006 0.000 0.280 73 G C -0.049 174.883 174.900 0.052 0.000 1.047 73 G CA -0.142 44.974 45.100 0.026 0.000 0.869 73 G HN 0.883 nan 8.290 nan 0.000 0.502 74 E N 0.875 121.110 120.200 0.059 0.000 2.414 74 E HA 0.163 4.510 4.350 -0.006 0.000 0.263 74 E C -1.650 174.990 176.600 0.067 0.000 1.000 74 E CA -1.300 55.142 56.400 0.069 0.000 0.914 74 E CB 0.625 30.362 29.700 0.062 0.000 0.948 74 E HN 0.354 nan 8.360 nan 0.000 0.444 75 P HA 0.065 nan 4.420 nan 0.000 0.268 75 P C 0.098 177.444 177.300 0.075 0.000 1.204 75 P CA 0.080 63.230 63.100 0.084 0.000 0.768 75 P CB 0.699 32.455 31.700 0.093 0.000 0.842 76 R N 1.804 122.354 120.500 0.083 0.000 2.119 76 R HA 0.198 4.535 4.340 -0.006 0.000 0.222 76 R C 1.460 177.815 176.300 0.092 0.000 1.088 76 R CA 1.425 57.573 56.100 0.081 0.000 0.984 76 R CB -0.140 30.211 30.300 0.085 0.000 0.884 76 R HN 0.695 nan 8.270 nan 0.000 0.447 77 G N -1.241 107.625 108.800 0.110 0.000 2.650 77 G HA2 0.173 4.130 3.960 -0.006 0.000 0.310 77 G HA3 0.173 4.130 3.960 -0.006 0.000 0.310 77 G C -0.279 174.664 174.900 0.071 0.000 1.270 77 G CA -0.641 44.521 45.100 0.105 0.000 0.810 77 G HN -0.004 nan 8.290 nan 0.000 0.493 78 I N -0.393 120.165 120.570 -0.021 0.000 2.286 78 I HA 0.069 4.235 4.170 -0.006 0.000 0.248 78 I C 2.241 178.255 176.117 -0.172 0.000 1.115 78 I CA 1.405 62.629 61.300 -0.126 0.000 1.392 78 I CB -0.414 37.424 38.000 -0.270 0.000 1.065 78 I HN 0.377 nan 8.210 nan 0.000 0.418 79 F N 0.790 120.807 119.950 0.111 0.000 2.171 79 F HA -0.170 4.353 4.527 -0.006 0.000 0.300 79 F C 2.303 178.159 175.800 0.095 0.000 1.090 79 F CA 1.517 59.577 58.000 0.100 0.000 1.293 79 F CB -1.018 38.031 39.000 0.082 0.000 1.013 79 F HN 0.107 nan 8.300 nan 0.000 0.486 80 D N 0.180 120.720 120.400 0.233 0.000 2.144 80 D HA -0.116 4.521 4.640 -0.006 0.000 0.200 80 D C 2.123 178.510 176.300 0.144 0.000 0.978 80 D CA 1.079 55.182 54.000 0.173 0.000 0.833 80 D CB -0.269 40.615 40.800 0.139 0.000 0.961 80 D HN 0.216 nan 8.370 nan 0.000 0.470 81 K N 0.146 120.613 120.400 0.112 0.000 2.057 81 K HA -0.050 4.267 4.320 -0.006 0.000 0.207 81 K C 2.248 178.894 176.600 0.077 0.000 1.049 81 K CA 0.591 56.930 56.287 0.087 0.000 0.931 81 K CB -0.113 32.432 32.500 0.075 0.000 0.714 81 K HN 0.161 nan 8.250 nan 0.000 0.440 82 L N 1.064 122.339 121.223 0.086 0.000 2.083 82 L HA -0.213 4.123 4.340 -0.006 0.000 0.209 82 L C 1.872 178.789 176.870 0.077 0.000 1.083 82 L CA 1.040 55.927 54.840 0.078 0.000 0.752 82 L CB -0.476 41.655 42.059 0.119 0.000 0.899 82 L HN 0.182 nan 8.230 nan 0.000 0.433 83 D N 0.147 120.622 120.400 0.125 0.000 2.123 83 D HA -0.186 4.451 4.640 -0.006 0.000 0.196 83 D C 1.759 178.140 176.300 0.134 0.000 0.992 83 D CA 1.282 55.367 54.000 0.140 0.000 0.833 83 D CB -0.167 40.746 40.800 0.189 0.000 0.954 83 D HN 0.297 nan 8.370 nan 0.000 0.455 84 D N -0.451 120.035 120.400 0.143 0.000 2.183 84 D HA -0.066 4.570 4.640 -0.006 0.000 0.203 84 D C 2.112 178.402 176.300 -0.016 0.000 0.969 84 D CA 0.364 54.430 54.000 0.110 0.000 0.842 84 D CB -0.453 40.433 40.800 0.144 0.000 0.957 84 D HN 0.210 nan 8.370 nan 0.000 0.484 85 C N 0.946 120.236 119.300 -0.017 0.000 2.419 85 C HA 0.020 4.476 4.460 -0.006 0.000 0.281 85 C C 2.805 177.747 174.990 -0.080 0.000 1.336 85 C CA 0.623 59.602 59.018 -0.065 0.000 1.770 85 C CB -0.946 26.755 27.740 -0.064 0.000 1.929 85 C HN 0.348 nan 8.230 nan 0.000 0.509 86 A N 0.115 122.901 122.820 -0.057 0.000 1.969 86 A HA -0.061 4.256 4.320 -0.006 0.000 0.218 86 A C 2.244 179.781 177.584 -0.079 0.000 1.169 86 A CA 1.792 53.791 52.037 -0.062 0.000 0.635 86 A CB -0.515 18.468 19.000 -0.030 0.000 0.810 86 A HN 0.375 nan 8.150 nan 0.000 0.445 87 V N 0.241 120.078 119.914 -0.128 0.000 2.307 87 V HA -0.259 3.858 4.120 -0.006 0.000 0.245 87 V C 2.410 178.416 176.094 -0.147 0.000 1.045 87 V CA 2.031 64.213 62.300 -0.197 0.000 1.024 87 V CB -0.664 30.913 31.823 -0.411 0.000 0.651 87 V HN 0.588 nan 8.190 nan 0.000 0.449 88 I N 0.062 120.540 120.570 -0.154 0.000 2.163 88 I HA -0.308 3.859 4.170 -0.006 0.000 0.243 88 I C 2.647 178.710 176.117 -0.091 0.000 1.085 88 I CA 1.938 63.154 61.300 -0.140 0.000 1.347 88 I CB -0.419 37.495 38.000 -0.145 0.000 1.044 88 I HN 0.366 nan 8.210 nan 0.000 0.408 89 Q N 1.177 120.928 119.800 -0.082 0.000 2.079 89 Q HA -0.260 4.077 4.340 -0.006 0.000 0.200 89 Q C 2.146 178.127 176.000 -0.031 0.000 0.974 89 Q CA 1.777 57.543 55.803 -0.061 0.000 0.840 89 Q CB -0.403 28.283 28.738 -0.088 0.000 0.898 89 Q HN 0.492 nan 8.270 nan 0.000 0.430 90 Q N -0.637 119.148 119.800 -0.025 0.000 2.124 90 Q HA -0.128 4.208 4.340 -0.006 0.000 0.202 90 Q C 1.886 177.893 176.000 0.011 0.000 0.977 90 Q CA 1.530 57.344 55.803 0.018 0.000 0.850 90 Q CB -0.011 28.758 28.738 0.051 0.000 0.901 90 Q HN 0.527 nan 8.270 nan 0.000 0.429 91 L N -0.524 120.690 121.223 -0.015 0.000 2.162 91 L HA -0.035 4.301 4.340 -0.006 0.000 0.205 91 L C 2.537 179.399 176.870 -0.014 0.000 1.086 91 L CA 1.460 56.292 54.840 -0.014 0.000 0.778 91 L CB -0.282 41.763 42.059 -0.025 0.000 0.928 91 L HN 0.359 nan 8.230 nan 0.000 0.446 92 T N -4.921 109.621 114.554 -0.019 0.000 3.040 92 T HA 0.051 4.398 4.350 -0.006 0.000 0.252 92 T C 1.142 175.857 174.700 0.025 0.000 1.064 92 T CA -0.325 61.771 62.100 -0.007 0.000 1.110 92 T CB 0.216 69.072 68.868 -0.020 0.000 0.921 92 T HN 0.100 nan 8.240 nan 0.000 0.480 93 R N 0.397 120.917 120.500 0.033 0.000 3.875 93 R HA -0.156 4.180 4.340 -0.006 0.000 0.321 93 R C 0.854 177.258 176.300 0.173 0.000 1.196 93 R CA 0.878 57.025 56.100 0.078 0.000 0.868 93 R CB -2.428 27.922 30.300 0.084 0.000 1.333 93 R HN 0.715 nan 8.270 nan 0.000 0.522 94 A N -0.271 122.630 122.820 0.135 0.000 2.469 94 A HA 0.174 4.491 4.320 -0.006 0.000 0.245 94 A C 0.870 178.568 177.584 0.190 0.000 1.221 94 A CA 0.832 52.998 52.037 0.215 0.000 0.946 94 A CB 0.474 19.536 19.000 0.104 0.000 1.049 94 A HN 0.296 nan 8.150 nan 0.000 0.529 95 T N -2.548 112.043 114.554 0.062 0.000 3.585 95 T HA 0.342 4.688 4.350 -0.006 0.000 0.252 95 T C -1.912 172.717 174.700 -0.118 0.000 1.382 95 T CA -0.970 61.117 62.100 -0.022 0.000 1.584 95 T CB 0.975 69.815 68.868 -0.046 0.000 0.892 95 T HN 0.098 nan 8.240 nan 0.000 0.671 96 P HA 0.047 nan 4.420 nan 0.000 0.229 96 P C -0.259 176.868 177.300 -0.288 0.000 1.160 96 P CA 0.382 63.295 63.100 -0.312 0.000 0.777 96 P CB 0.253 31.623 31.700 -0.550 0.000 0.814 97 N N -0.285 118.275 118.700 -0.234 0.000 2.314 97 N HA 0.321 5.058 4.740 -0.006 0.000 0.304 97 N C -0.832 174.585 175.510 -0.155 0.000 1.073 97 N CA -0.613 52.309 53.050 -0.214 0.000 0.822 97 N CB 2.703 41.099 38.487 -0.151 0.000 1.280 97 N HN -0.245 nan 8.380 nan 0.000 0.489 98 V N 0.425 120.243 119.914 -0.159 0.000 2.581 98 V HA 0.395 4.511 4.120 -0.006 0.000 0.303 98 V C 0.265 176.410 176.094 0.085 0.000 1.041 98 V CA -0.700 61.567 62.300 -0.055 0.000 0.907 98 V CB 1.850 33.651 31.823 -0.036 0.000 0.994 98 V HN 0.648 nan 8.190 nan 0.000 0.442 99 S N 4.508 120.232 115.700 0.040 0.000 2.429 99 S HA 0.671 5.137 4.470 -0.006 0.000 0.302 99 S C -0.643 174.106 174.600 0.249 0.000 1.115 99 S CA -0.550 57.730 58.200 0.133 0.000 1.095 99 S CB 0.112 63.352 63.200 0.066 0.000 0.987 99 S HN 0.526 nan 8.310 nan 0.000 0.474 100 L N 4.629 126.037 121.223 0.308 0.000 2.360 100 L HA 0.533 4.869 4.340 -0.006 0.000 0.271 100 L C 0.098 177.209 176.870 0.401 0.000 1.057 100 L CA -0.889 54.154 54.840 0.337 0.000 0.803 100 L CB 1.071 43.230 42.059 0.167 0.000 1.207 100 L HN 0.619 nan 8.230 nan 0.000 0.445 101 H N 3.334 122.634 119.070 0.384 0.000 2.658 101 H HA 0.452 5.004 4.556 -0.006 0.000 0.337 101 H C -1.043 174.336 175.328 0.086 0.000 1.009 101 H CA -0.557 55.616 56.048 0.209 0.000 1.231 101 H CB 1.741 31.650 29.762 0.244 0.000 1.508 101 H HN 0.231 nan 8.280 nan 0.000 0.517 102 I N 6.881 127.519 120.570 0.114 0.000 2.412 102 I HA 0.191 4.358 4.170 -0.006 0.000 0.296 102 I C -1.601 174.566 176.117 0.083 0.000 0.987 102 I CA -2.629 58.733 61.300 0.104 0.000 1.180 102 I CB 1.742 39.762 38.000 0.034 0.000 1.340 102 I HN 0.450 nan 8.210 nan 0.000 0.455 103 P HA -0.042 nan 4.420 nan 0.000 0.249 103 P C 1.170 178.599 177.300 0.215 0.000 1.229 103 P CA 0.515 63.683 63.100 0.113 0.000 0.788 103 P CB 0.220 31.975 31.700 0.091 0.000 1.072 104 W N 2.063 123.443 121.300 0.133 0.000 2.304 104 W HA -0.133 4.524 4.660 -0.006 0.000 0.315 104 W C 1.090 177.675 176.519 0.110 0.000 1.233 104 W CA 1.225 58.641 57.345 0.119 0.000 1.261 104 W CB -1.776 27.770 29.460 0.145 0.000 1.150 104 W HN 0.125 nan 8.180 nan 0.000 0.494 105 D N -0.271 120.343 120.400 0.357 0.000 2.358 105 D HA 0.020 4.656 4.640 -0.006 0.000 0.224 105 D C 0.364 176.712 176.300 0.079 0.000 1.123 105 D CA 0.066 54.177 54.000 0.185 0.000 0.833 105 D CB -0.227 40.685 40.800 0.186 0.000 0.946 105 D HN 0.090 nan 8.370 nan 0.000 0.505 106 K N 1.302 121.766 120.400 0.107 0.000 2.447 106 K HA 0.304 4.621 4.320 -0.006 0.000 0.281 106 K C -0.441 176.191 176.600 0.053 0.000 1.031 106 K CA 0.071 56.398 56.287 0.066 0.000 1.019 106 K CB 0.418 32.968 32.500 0.084 0.000 0.918 106 K HN 0.070 nan 8.250 nan 0.000 0.476 107 A N 3.523 126.365 122.820 0.037 0.000 2.540 107 A HA 0.178 4.494 4.320 -0.006 0.000 0.291 107 A C -1.686 175.951 177.584 0.088 0.000 1.083 107 A CA -0.895 51.196 52.037 0.091 0.000 0.650 107 A CB 0.737 19.786 19.000 0.082 0.000 1.292 107 A HN 0.793 nan 8.150 nan 0.000 0.435 108 D N 0.607 121.092 120.400 0.142 0.000 2.434 108 D HA 0.323 4.960 4.640 -0.006 0.000 0.252 108 D C -1.533 174.818 176.300 0.084 0.000 1.185 108 D CA -0.793 53.266 54.000 0.099 0.000 0.886 108 D CB 0.913 41.775 40.800 0.103 0.000 1.148 108 D HN 0.094 nan 8.370 nan 0.000 0.483 109 P HA -0.206 nan 4.420 nan 0.000 0.216 109 P C 1.155 178.469 177.300 0.023 0.000 1.153 109 P CA 1.239 64.331 63.100 -0.013 0.000 0.858 109 P CB 0.196 31.881 31.700 -0.025 0.000 0.789 110 K N 0.006 120.433 120.400 0.045 0.000 2.063 110 K HA -0.161 4.155 4.320 -0.006 0.000 0.208 110 K C 1.957 178.614 176.600 0.095 0.000 1.048 110 K CA 1.520 57.842 56.287 0.058 0.000 0.928 110 K CB -0.650 31.876 32.500 0.043 0.000 0.713 110 K HN 0.359 nan 8.250 nan 0.000 0.442 111 E N 0.653 120.930 120.200 0.130 0.000 2.072 111 E HA -0.099 4.248 4.350 -0.006 0.000 0.191 111 E C 2.276 179.082 176.600 0.343 0.000 0.985 111 E CA 0.586 57.099 56.400 0.189 0.000 0.801 111 E CB -0.118 29.698 29.700 0.193 0.000 0.750 111 E HN 0.170 nan 8.360 nan 0.000 0.452 112 L N 1.060 122.467 121.223 0.307 0.000 1.989 112 L HA -0.248 4.088 4.340 -0.006 0.000 0.211 112 L C 2.624 179.673 176.870 0.299 0.000 1.071 112 L CA 1.340 56.319 54.840 0.232 0.000 0.749 112 L CB -0.416 41.589 42.059 -0.090 0.000 0.890 112 L HN 0.054 nan 8.230 nan 0.000 0.431 113 K N 0.485 121.003 120.400 0.196 0.000 2.063 113 K HA -0.168 4.149 4.320 -0.006 0.000 0.208 113 K C 1.958 178.699 176.600 0.234 0.000 1.048 113 K CA 1.711 58.166 56.287 0.279 0.000 0.928 113 K CB -0.391 32.202 32.500 0.153 0.000 0.713 113 K HN 0.265 nan 8.250 nan 0.000 0.442 114 A N 0.535 123.461 122.820 0.175 0.000 1.902 114 A HA -0.135 4.181 4.320 -0.006 0.000 0.217 114 A C 2.187 179.850 177.584 0.133 0.000 1.181 114 A CA 1.836 53.947 52.037 0.122 0.000 0.623 114 A CB -0.590 18.461 19.000 0.085 0.000 0.818 114 A HN 0.341 nan 8.150 nan 0.000 0.443 115 R N 0.116 120.742 120.500 0.210 0.000 2.075 115 R HA -0.024 4.313 4.340 -0.006 0.000 0.232 115 R C 2.153 178.544 176.300 0.152 0.000 1.126 115 R CA 1.967 58.195 56.100 0.212 0.000 0.963 115 R CB -1.421 29.113 30.300 0.391 0.000 0.858 115 R HN 0.362 nan 8.270 nan 0.000 0.435 116 G N 0.455 109.372 108.800 0.196 0.000 2.459 116 G HA2 -0.271 3.685 3.960 -0.006 0.000 0.217 116 G HA3 -0.271 3.685 3.960 -0.006 0.000 0.217 116 G C 1.023 175.897 174.900 -0.042 0.000 1.183 116 G CA 1.077 46.182 45.100 0.009 0.000 0.776 116 G HN 0.366 nan 8.290 nan 0.000 0.552 117 D N 1.081 121.493 120.400 0.020 0.000 2.123 117 D HA -0.069 4.567 4.640 -0.006 0.000 0.196 117 D C 2.811 179.092 176.300 -0.032 0.000 0.992 117 D CA 1.271 55.263 54.000 -0.013 0.000 0.833 117 D CB -0.513 40.298 40.800 0.019 0.000 0.954 117 D HN 0.319 nan 8.370 nan 0.000 0.455 118 A N 0.542 123.357 122.820 -0.009 0.000 1.933 118 A HA -0.101 4.216 4.320 -0.006 0.000 0.218 118 A C 2.283 179.829 177.584 -0.064 0.000 1.175 118 A CA 0.909 52.929 52.037 -0.029 0.000 0.628 118 A CB -0.593 18.407 19.000 -0.001 0.000 0.814 118 A HN 0.236 nan 8.150 nan 0.000 0.444 119 L N -1.555 119.635 121.223 -0.055 0.000 2.509 119 L HA 0.221 4.558 4.340 -0.006 0.000 0.222 119 L C 1.520 178.320 176.870 -0.115 0.000 1.123 119 L CA 0.480 55.272 54.840 -0.080 0.000 0.856 119 L CB -0.175 41.855 42.059 -0.047 0.000 0.985 119 L HN 0.568 nan 8.230 nan 0.000 0.456 120 G N 1.050 109.778 108.800 -0.120 0.000 2.171 120 G HA2 -0.242 3.714 3.960 -0.006 0.000 0.238 120 G HA3 -0.242 3.714 3.960 -0.006 0.000 0.238 120 G C -0.169 174.627 174.900 -0.173 0.000 1.039 120 G CA -0.149 44.870 45.100 -0.135 0.000 0.759 120 G HN 0.207 nan 8.290 nan 0.000 0.501 121 L N -0.425 120.671 121.223 -0.211 0.000 2.342 121 L HA 0.848 5.184 4.340 -0.006 0.000 0.271 121 L C 0.985 177.585 176.870 -0.450 0.000 1.008 121 L CA -0.561 54.092 54.840 -0.312 0.000 0.818 121 L CB 1.999 43.866 42.059 -0.321 0.000 1.296 121 L HN 0.239 nan 8.230 nan 0.000 0.427 122 G N 0.292 108.796 108.800 -0.493 0.000 2.932 122 G HA2 0.737 4.693 3.960 -0.006 0.000 0.283 122 G HA3 0.737 4.693 3.960 -0.006 0.000 0.283 122 G C -1.613 172.846 174.900 -0.735 0.000 1.336 122 G CA -0.391 44.404 45.100 -0.508 0.000 1.056 122 G HN 0.252 nan 8.290 nan 0.000 0.522 123 F N 0.048 119.966 119.950 -0.053 0.000 2.518 123 F HA 0.378 4.901 4.527 -0.006 0.000 0.323 123 F C 0.354 176.118 175.800 -0.059 0.000 1.129 123 F CA -0.909 57.067 58.000 -0.041 0.000 0.920 123 F CB 2.192 41.181 39.000 -0.018 0.000 1.160 123 F HN 0.355 nan 8.300 nan 0.000 0.440 124 D N 1.193 121.667 120.400 0.123 0.000 2.430 124 D HA 0.513 5.150 4.640 -0.006 0.000 0.285 124 D C -0.050 176.278 176.300 0.047 0.000 1.210 124 D CA -0.242 53.791 54.000 0.055 0.000 1.080 124 D CB 1.336 42.172 40.800 0.060 0.000 1.134 124 D HN 0.619 nan 8.370 nan 0.000 0.562 125 A N 0.591 123.441 122.820 0.050 0.000 2.561 125 A HA 0.138 4.455 4.320 -0.006 0.000 0.234 125 A C 0.603 178.233 177.584 0.076 0.000 1.055 125 A CA 0.159 52.210 52.037 0.022 0.000 0.756 125 A CB 0.038 19.139 19.000 0.167 0.000 0.986 125 A HN 0.419 nan 8.150 nan 0.000 0.505 126 M N 2.019 121.635 119.600 0.026 0.000 2.247 126 M HA 0.230 4.707 4.480 -0.006 0.000 0.326 126 M C 0.041 176.366 176.300 0.041 0.000 1.134 126 M CA 0.119 55.454 55.300 0.059 0.000 1.136 126 M CB 0.286 32.931 32.600 0.075 0.000 1.454 126 M HN 0.677 nan 8.290 nan 0.000 0.467 127 N N 0.805 119.471 118.700 -0.057 0.000 2.346 127 N HA 0.327 5.063 4.740 -0.006 0.000 0.289 127 N C -0.946 174.345 175.510 -0.366 0.000 1.027 127 N CA -0.240 52.654 53.050 -0.260 0.000 0.864 127 N CB 1.924 40.050 38.487 -0.602 0.000 1.370 127 N HN 0.630 nan 8.380 nan 0.000 0.481 128 S N 1.430 117.029 115.700 -0.169 0.000 2.652 128 S HA 0.369 4.835 4.470 -0.006 0.000 0.270 128 S C -0.057 174.585 174.600 0.071 0.000 1.243 128 S CA -0.721 57.471 58.200 -0.013 0.000 0.999 128 S CB 1.619 64.829 63.200 0.016 0.000 0.973 128 S HN 0.556 nan 8.310 nan 0.000 0.544 129 N N 0.719 119.495 118.700 0.126 0.000 2.617 129 N HA 0.259 4.996 4.740 -0.006 0.000 0.263 129 N C -0.604 174.483 175.510 -0.705 0.000 1.074 129 N CA -0.392 52.362 53.050 -0.494 0.000 0.841 129 N CB 1.245 39.270 38.487 -0.769 0.000 1.221 129 N HN 0.846 nan 8.380 nan 0.000 0.529 130 T N -0.000 114.184 114.554 -0.616 0.000 3.380 130 T HA 0.223 4.569 4.350 -0.006 0.000 0.289 130 T C 0.373 174.719 174.700 -0.589 0.000 1.012 130 T CA -0.490 61.112 62.100 -0.829 0.000 0.944 130 T CB -1.203 67.079 68.868 -0.977 0.000 1.172 130 T HN 0.260 nan 8.240 nan 0.000 0.502 131 F N 0.422 120.230 119.950 -0.236 0.000 2.683 131 F HA 0.665 5.188 4.527 -0.006 0.000 0.306 131 F C 0.105 175.908 175.800 0.004 0.000 1.102 131 F CA -1.133 56.776 58.000 -0.152 0.000 1.244 131 F CB -0.217 38.666 39.000 -0.195 0.000 1.029 131 F HN 0.300 nan 8.300 nan 0.000 0.545 132 S N -1.197 114.454 115.700 -0.081 0.000 2.547 132 S HA 0.454 4.921 4.470 -0.006 0.000 0.270 132 S C -1.711 172.915 174.600 0.044 0.000 1.150 132 S CA -0.939 57.282 58.200 0.036 0.000 0.850 132 S CB 2.032 65.255 63.200 0.037 0.000 1.118 132 S HN 0.030 nan 8.310 nan 0.000 0.461 133 D N 1.403 121.823 120.400 0.034 0.000 2.225 133 D HA 0.671 5.308 4.640 -0.006 0.000 0.248 133 D C 0.098 176.375 176.300 -0.039 0.000 1.096 133 D CA 0.037 54.014 54.000 -0.038 0.000 0.863 133 D CB 1.726 42.474 40.800 -0.086 0.000 1.156 133 D HN 0.852 nan 8.370 nan 0.000 0.450 134 A N 3.032 125.812 122.820 -0.067 0.000 2.294 134 A HA 0.674 4.990 4.320 -0.006 0.000 0.330 134 A C -2.361 175.195 177.584 -0.047 0.000 1.133 134 A CA -1.370 50.645 52.037 -0.037 0.000 0.836 134 A CB 0.380 19.356 19.000 -0.040 0.000 1.190 134 A HN 0.313 nan 8.150 nan 0.000 0.492 135 P HA 0.307 nan 4.420 nan 0.000 0.267 135 P C 0.870 178.146 177.300 -0.040 0.000 1.200 135 P CA 1.704 64.788 63.100 -0.027 0.000 0.772 135 P CB 0.517 32.214 31.700 -0.005 0.000 0.855 136 G N 0.629 109.399 108.800 -0.050 0.000 2.179 136 G HA2 -0.305 3.651 3.960 -0.006 0.000 0.257 136 G HA3 -0.305 3.651 3.960 -0.006 0.000 0.257 136 G C 0.134 174.985 174.900 -0.082 0.000 1.010 136 G CA -0.103 44.963 45.100 -0.057 0.000 0.736 136 G HN 0.653 nan 8.290 nan 0.000 0.513 137 Q N -0.526 119.207 119.800 -0.112 0.000 2.267 137 Q HA 0.665 5.001 4.340 -0.006 0.000 0.255 137 Q C 1.581 177.457 176.000 -0.206 0.000 0.923 137 Q CA 0.269 55.976 55.803 -0.160 0.000 0.925 137 Q CB 0.923 29.531 28.738 -0.217 0.000 1.195 137 Q HN 0.546 nan 8.270 nan 0.000 0.417 138 A N 4.695 127.372 122.820 -0.239 0.000 1.968 138 A HA -0.047 4.269 4.320 -0.006 0.000 0.217 138 A C 0.193 177.370 177.584 -0.678 0.000 1.169 138 A CA 1.006 52.795 52.037 -0.414 0.000 0.638 138 A CB 0.063 18.816 19.000 -0.412 0.000 0.812 138 A HN 0.749 nan 8.150 nan 0.000 0.446 139 H N -0.970 117.967 119.070 -0.221 0.000 2.637 139 H HA 0.439 4.992 4.556 -0.006 0.000 0.363 139 H C -0.797 174.275 175.328 -0.425 0.000 1.131 139 H CA -0.499 55.388 56.048 -0.269 0.000 1.183 139 H CB 1.629 31.232 29.762 -0.266 0.000 1.637 139 H HN 0.207 nan 8.280 nan 0.000 0.531 140 S N 1.320 116.900 115.700 -0.200 0.000 2.586 140 S HA 0.145 4.612 4.470 -0.006 0.000 0.274 140 S C -0.046 174.443 174.600 -0.186 0.000 1.281 140 S CA -0.440 57.610 58.200 -0.249 0.000 1.035 140 S CB 0.289 63.431 63.200 -0.098 0.000 0.962 140 S HN 0.452 nan 8.310 nan 0.000 0.512 141 Y N 2.617 122.915 120.300 -0.005 0.000 2.532 141 Y HA 0.314 4.861 4.550 -0.006 0.000 0.283 141 Y C 1.812 177.721 175.900 0.016 0.000 1.181 141 Y CA -0.480 57.638 58.100 0.030 0.000 1.256 141 Y CB -0.442 38.002 38.460 -0.025 0.000 1.112 141 Y HN 0.722 nan 8.280 nan 0.000 0.521 142 K N 0.027 120.452 120.400 0.042 0.000 2.074 142 K HA -0.214 4.103 4.320 -0.006 0.000 0.209 142 K C 0.213 176.661 176.600 -0.253 0.000 1.048 142 K CA 1.854 58.023 56.287 -0.196 0.000 0.926 142 K CB -0.159 32.063 32.500 -0.464 0.000 0.713 142 K HN 0.316 nan 8.250 nan 0.000 0.444 143 Y N -0.146 120.261 120.300 0.179 0.000 2.625 143 Y HA 0.349 4.896 4.550 -0.006 0.000 0.285 143 Y C 0.552 176.468 175.900 0.027 0.000 1.168 143 Y CA 0.129 58.263 58.100 0.057 0.000 1.250 143 Y CB 1.035 39.462 38.460 -0.055 0.000 1.130 143 Y HN 0.297 nan 8.280 nan 0.000 0.526 144 G N -0.664 108.300 108.800 0.273 0.000 2.355 144 G HA2 0.213 4.169 3.960 -0.006 0.000 0.619 144 G HA3 0.213 4.169 3.960 -0.006 0.000 0.619 144 G C -0.031 175.077 174.900 0.346 0.000 1.337 144 G CA -0.246 44.991 45.100 0.228 0.000 0.993 144 G HN 0.290 nan 8.290 nan 0.000 0.599 145 S N -1.154 114.639 115.700 0.154 0.000 3.669 145 S HA 0.352 4.819 4.470 -0.006 0.000 0.171 145 S C 2.009 176.645 174.600 0.060 0.000 0.855 145 S CA 0.578 58.785 58.200 0.012 0.000 1.037 145 S CB -0.258 62.634 63.200 -0.513 0.000 1.477 145 S HN 0.918 nan 8.310 nan 0.000 0.854 146 L N 2.813 124.030 121.223 -0.010 0.000 2.362 146 L HA 0.095 4.431 4.340 -0.006 0.000 0.219 146 L C 2.021 178.945 176.870 0.091 0.000 1.134 146 L CA 1.365 56.208 54.840 0.006 0.000 0.807 146 L CB -0.468 41.546 42.059 -0.074 0.000 0.927 146 L HN 0.707 nan 8.230 nan 0.000 0.447 147 S N -3.272 112.526 115.700 0.163 0.000 2.650 147 S HA 0.058 4.525 4.470 -0.006 0.000 0.240 147 S C 0.625 175.320 174.600 0.158 0.000 1.007 147 S CA -0.623 57.686 58.200 0.181 0.000 0.984 147 S CB -0.289 63.044 63.200 0.222 0.000 0.910 147 S HN 0.294 nan 8.310 nan 0.000 0.509 148 H N 2.883 122.005 119.070 0.086 0.000 2.897 148 H HA 0.066 4.618 4.556 -0.006 0.000 0.347 148 H C 1.602 176.964 175.328 0.058 0.000 1.068 148 H CA 1.665 57.769 56.048 0.093 0.000 1.426 148 H CB 1.494 31.325 29.762 0.115 0.000 1.410 148 H HN 0.456 nan 8.280 nan 0.000 0.597 149 T N 1.127 115.692 114.554 0.017 0.000 2.881 149 T HA -0.178 4.168 4.350 -0.006 0.000 0.270 149 T C 0.943 175.757 174.700 0.190 0.000 1.068 149 T CA 0.744 62.889 62.100 0.075 0.000 1.131 149 T CB -0.098 68.750 68.868 -0.034 0.000 0.871 149 T HN 0.434 nan 8.240 nan 0.000 0.479 150 N N 1.118 120.096 118.700 0.465 0.000 2.408 150 N HA 0.531 5.268 4.740 -0.006 0.000 0.257 150 N C 1.125 176.636 175.510 0.002 0.000 1.064 150 N CA 0.321 53.461 53.050 0.151 0.000 0.952 150 N CB 1.007 39.502 38.487 0.013 0.000 1.093 150 N HN 0.217 nan 8.380 nan 0.000 0.490 151 A N 3.969 126.773 122.820 -0.026 0.000 1.917 151 A HA -0.175 4.141 4.320 -0.006 0.000 0.219 151 A C 2.069 179.586 177.584 -0.112 0.000 1.182 151 A CA 2.024 54.033 52.037 -0.047 0.000 0.633 151 A CB -1.102 17.877 19.000 -0.035 0.000 0.819 151 A HN 0.767 nan 8.150 nan 0.000 0.448 152 A N -1.361 121.332 122.820 -0.211 0.000 2.015 152 A HA -0.033 4.283 4.320 -0.006 0.000 0.219 152 A C 2.244 179.576 177.584 -0.420 0.000 1.163 152 A CA 2.132 53.983 52.037 -0.311 0.000 0.646 152 A CB -0.994 17.754 19.000 -0.421 0.000 0.806 152 A HN 0.445 nan 8.150 nan 0.000 0.448 153 T N -0.409 113.844 114.554 -0.502 0.000 2.857 153 T HA -0.073 4.273 4.350 -0.006 0.000 0.266 153 T C 2.031 176.702 174.700 -0.048 0.000 1.048 153 T CA 1.220 63.114 62.100 -0.344 0.000 1.139 153 T CB -0.180 68.334 68.868 -0.591 0.000 0.874 153 T HN 0.512 nan 8.240 nan 0.000 0.455 154 R N 1.139 121.617 120.500 -0.038 0.000 2.092 154 R HA 0.086 4.423 4.340 -0.006 0.000 0.231 154 R C 2.793 179.094 176.300 0.003 0.000 1.119 154 R CA 1.209 57.319 56.100 0.017 0.000 0.970 154 R CB -0.439 29.870 30.300 0.014 0.000 0.864 154 R HN 0.345 nan 8.270 nan 0.000 0.440 155 A N 1.230 124.037 122.820 -0.021 0.000 1.930 155 A HA -0.223 4.094 4.320 -0.006 0.000 0.217 155 A C 2.126 179.725 177.584 0.025 0.000 1.175 155 A CA 1.263 53.294 52.037 -0.010 0.000 0.627 155 A CB -0.466 18.521 19.000 -0.023 0.000 0.815 155 A HN 0.371 nan 8.150 nan 0.000 0.443 156 Q N -0.472 119.359 119.800 0.051 0.000 2.170 156 Q HA -0.107 4.229 4.340 -0.006 0.000 0.203 156 Q C 2.073 178.172 176.000 0.165 0.000 0.976 156 Q CA 1.481 57.349 55.803 0.108 0.000 0.858 156 Q CB -0.302 28.514 28.738 0.130 0.000 0.907 156 Q HN 0.591 nan 8.270 nan 0.000 0.433 157 A N -0.092 122.830 122.820 0.171 0.000 1.929 157 A HA -0.066 4.250 4.320 -0.006 0.000 0.216 157 A C 2.179 179.800 177.584 0.061 0.000 1.176 157 A CA 1.133 53.236 52.037 0.109 0.000 0.628 157 A CB -0.535 18.449 19.000 -0.026 0.000 0.816 157 A HN 0.283 nan 8.150 nan 0.000 0.444 158 V N 0.182 120.110 119.914 0.022 0.000 2.295 158 V HA -0.239 3.877 4.120 -0.006 0.000 0.246 158 V C 2.643 178.733 176.094 -0.006 0.000 1.049 158 V CA 2.440 64.731 62.300 -0.015 0.000 1.024 158 V CB -0.640 31.164 31.823 -0.032 0.000 0.648 158 V HN 0.684 nan 8.190 nan 0.000 0.447 159 E N -0.207 120.005 120.200 0.020 0.000 2.118 159 E HA -0.260 4.086 4.350 -0.006 0.000 0.195 159 E C 2.189 178.803 176.600 0.024 0.000 0.992 159 E CA 1.707 58.115 56.400 0.013 0.000 0.804 159 E CB -0.491 29.227 29.700 0.029 0.000 0.741 159 E HN 0.762 nan 8.360 nan 0.000 0.458 160 H N -0.072 118.989 119.070 -0.016 0.000 2.353 160 H HA -0.047 4.506 4.556 -0.006 0.000 0.300 160 H C 1.669 176.967 175.328 -0.049 0.000 1.090 160 H CA 1.535 57.569 56.048 -0.023 0.000 1.327 160 H CB 0.082 29.838 29.762 -0.009 0.000 1.383 160 H HN 0.191 nan 8.280 nan 0.000 0.508 161 N N 0.742 119.349 118.700 -0.155 0.000 2.166 161 N HA -0.118 4.619 4.740 -0.006 0.000 0.186 161 N C 2.318 177.710 175.510 -0.196 0.000 1.019 161 N CA 0.916 53.842 53.050 -0.207 0.000 0.856 161 N CB -0.032 38.400 38.487 -0.092 0.000 0.993 161 N HN 0.386 nan 8.380 nan 0.000 0.426 162 L N 1.210 122.342 121.223 -0.151 0.000 2.083 162 L HA -0.129 4.207 4.340 -0.006 0.000 0.209 162 L C 2.456 179.221 176.870 -0.174 0.000 1.083 162 L CA 1.018 55.764 54.840 -0.157 0.000 0.752 162 L CB -0.370 41.617 42.059 -0.120 0.000 0.899 162 L HN 0.234 nan 8.230 nan 0.000 0.433 163 E N -0.208 119.890 120.200 -0.170 0.000 2.150 163 E HA -0.217 4.129 4.350 -0.006 0.000 0.193 163 E C 2.304 178.797 176.600 -0.177 0.000 0.985 163 E CA 1.367 57.675 56.400 -0.153 0.000 0.814 163 E CB 0.047 29.675 29.700 -0.121 0.000 0.752 163 E HN 0.544 nan 8.360 nan 0.000 0.466 164 C N 0.408 119.561 119.300 -0.245 0.000 2.435 164 C HA -0.054 4.403 4.460 -0.006 0.000 0.279 164 C C 2.490 177.433 174.990 -0.079 0.000 1.321 164 C CA 0.268 59.178 59.018 -0.180 0.000 1.752 164 C CB -0.785 26.821 27.740 -0.224 0.000 1.959 164 C HN 0.493 nan 8.230 nan 0.000 0.500 165 I N 0.642 121.122 120.570 -0.149 0.000 2.315 165 I HA -0.136 4.031 4.170 -0.006 0.000 0.248 165 I C 2.558 178.489 176.117 -0.310 0.000 1.117 165 I CA 1.209 62.330 61.300 -0.298 0.000 1.404 165 I CB -0.518 37.190 38.000 -0.487 0.000 1.071 165 I HN 0.328 nan 8.210 nan 0.000 0.419 166 E N 0.935 121.005 120.200 -0.217 0.000 2.072 166 E HA -0.147 4.200 4.350 -0.006 0.000 0.191 166 E C 2.291 178.837 176.600 -0.089 0.000 0.985 166 E CA 1.216 57.518 56.400 -0.164 0.000 0.801 166 E CB -0.153 29.469 29.700 -0.130 0.000 0.750 166 E HN 0.522 nan 8.360 nan 0.000 0.452 167 I N 0.611 121.141 120.570 -0.066 0.000 2.179 167 I HA -0.180 3.987 4.170 -0.006 0.000 0.242 167 I C 2.485 178.598 176.117 -0.008 0.000 1.088 167 I CA 1.293 62.565 61.300 -0.046 0.000 1.357 167 I CB -0.569 37.397 38.000 -0.057 0.000 1.051 167 I HN 0.114 nan 8.210 nan 0.000 0.409 168 G N 0.865 109.721 108.800 0.092 0.000 2.418 168 G HA2 -0.229 3.727 3.960 -0.006 0.000 0.217 168 G HA3 -0.229 3.727 3.960 -0.006 0.000 0.217 168 G C 1.733 176.834 174.900 0.335 0.000 1.158 168 G CA 0.554 45.807 45.100 0.256 0.000 0.771 168 G HN 0.312 nan 8.290 nan 0.000 0.545 169 K N 0.540 121.107 120.400 0.280 0.000 2.097 169 K HA 0.013 4.330 4.320 -0.006 0.000 0.206 169 K C 2.901 179.567 176.600 0.111 0.000 1.049 169 K CA 1.017 57.431 56.287 0.211 0.000 0.933 169 K CB -0.206 32.266 32.500 -0.047 0.000 0.717 169 K HN 0.282 nan 8.250 nan 0.000 0.442 170 A N 1.712 124.557 122.820 0.043 0.000 2.015 170 A HA -0.093 4.224 4.320 -0.006 0.000 0.219 170 A C 2.021 179.619 177.584 0.023 0.000 1.163 170 A CA 1.181 53.230 52.037 0.019 0.000 0.646 170 A CB -0.567 18.427 19.000 -0.010 0.000 0.806 170 A HN 0.479 nan 8.150 nan 0.000 0.448 171 I N -5.771 114.799 120.570 0.000 0.000 3.860 171 I HA 0.498 4.664 4.170 -0.006 0.000 0.319 171 I C 1.167 177.368 176.117 0.140 0.000 1.279 171 I CA 0.761 62.048 61.300 -0.022 0.000 1.220 171 I CB 0.377 38.139 38.000 -0.395 0.000 1.027 171 I HN 0.321 nan 8.210 nan 0.000 0.428 172 G N 1.283 110.163 108.800 0.133 0.000 2.192 172 G HA2 -0.248 3.708 3.960 -0.006 0.000 0.193 172 G HA3 -0.248 3.708 3.960 -0.006 0.000 0.193 172 G C 0.346 175.297 174.900 0.085 0.000 0.999 172 G CA 0.165 45.347 45.100 0.138 0.000 0.659 172 G HN 0.518 nan 8.290 nan 0.000 0.503 173 S N -0.079 115.663 115.700 0.070 0.000 2.593 173 S HA 0.593 5.060 4.470 -0.006 0.000 0.269 173 S C 0.883 175.175 174.600 -0.514 0.000 1.334 173 S CA 0.352 58.471 58.200 -0.135 0.000 1.015 173 S CB 0.761 63.897 63.200 -0.106 0.000 0.912 173 S HN 0.191 nan 8.310 nan 0.000 0.541 174 K N 1.395 121.229 120.400 -0.943 0.000 2.619 174 K HA 0.465 4.781 4.320 -0.006 0.000 0.201 174 K C -0.623 174.954 176.600 -1.705 0.000 1.090 174 K CA -0.038 55.315 56.287 -1.556 0.000 1.063 174 K CB 0.734 32.837 32.500 -0.661 0.000 0.810 174 K HN 0.604 nan 8.250 nan 0.000 0.506 175 A N 0.741 122.577 122.820 -1.640 0.000 2.605 175 A HA 0.652 4.969 4.320 -0.006 0.000 0.294 175 A C -2.125 175.189 177.584 -0.450 0.000 1.062 175 A CA -0.737 50.768 52.037 -0.886 0.000 0.682 175 A CB 1.304 19.915 19.000 -0.649 0.000 1.278 175 A HN 0.100 nan 8.150 nan 0.000 0.410 176 L N 0.912 122.029 121.223 -0.176 0.000 2.376 176 L HA 0.766 5.102 4.340 -0.006 0.000 0.275 176 L C -0.514 176.356 176.870 0.001 0.000 0.987 176 L CA 0.269 55.123 54.840 0.024 0.000 0.828 176 L CB 1.981 44.121 42.059 0.135 0.000 1.249 176 L HN 0.641 nan 8.230 nan 0.000 0.409 177 T N 4.586 119.203 114.554 0.104 0.000 2.767 177 T HA 0.589 4.936 4.350 -0.006 0.000 0.288 177 T C -0.588 174.207 174.700 0.158 0.000 0.963 177 T CA -0.294 61.927 62.100 0.203 0.000 1.019 177 T CB 1.222 70.252 68.868 0.270 0.000 0.923 177 T HN 0.372 nan 8.240 nan 0.000 0.468 178 V N 4.482 124.508 119.914 0.188 0.000 2.350 178 V HA 0.483 4.599 4.120 -0.006 0.000 0.285 178 V C -0.915 175.342 176.094 0.271 0.000 1.014 178 V CA -0.979 61.432 62.300 0.184 0.000 0.831 178 V CB 0.974 32.876 31.823 0.131 0.000 1.000 178 V HN 0.919 nan 8.190 nan 0.000 0.433 179 W N 8.267 129.643 121.300 0.127 0.000 2.683 179 W HA 0.820 5.477 4.660 -0.005 0.000 0.329 179 W C -0.895 175.717 176.519 0.155 0.000 1.037 179 W CA -0.838 56.576 57.345 0.115 0.000 1.232 179 W CB 1.374 30.886 29.460 0.086 0.000 1.390 179 W HN 0.603 nan 8.180 nan 0.000 0.465 180 I N 2.746 122.754 120.570 -0.936 0.000 3.002 180 I HA 0.804 4.971 4.170 -0.006 0.000 0.310 180 I C 0.750 176.083 176.117 -1.307 0.000 1.087 180 I CA -1.176 59.610 61.300 -0.856 0.000 1.017 180 I CB 2.112 39.924 38.000 -0.314 0.000 1.226 180 I HN 0.651 nan 8.210 nan 0.000 0.443 181 G N 1.148 109.432 108.800 -0.859 0.000 2.939 181 G HA2 0.043 4.000 3.960 -0.006 0.000 0.210 181 G HA3 0.043 4.000 3.960 -0.006 0.000 0.210 181 G C 0.008 174.721 174.900 -0.313 0.000 1.160 181 G CA -0.116 44.625 45.100 -0.598 0.000 0.770 181 G HN 0.739 nan 8.290 nan 0.000 0.543 182 D N 0.918 121.171 120.400 -0.244 0.000 2.877 182 D HA 0.384 5.020 4.640 -0.006 0.000 0.220 182 D C 0.934 177.172 176.300 -0.103 0.000 1.089 182 D CA 1.838 55.771 54.000 -0.112 0.000 0.811 182 D CB 0.653 41.422 40.800 -0.050 0.000 1.162 182 D HN 0.394 nan 8.370 nan 0.000 0.513 183 G N 0.096 108.870 108.800 -0.043 0.000 2.356 183 G HA2 0.529 4.486 3.960 -0.006 0.000 0.281 183 G HA3 0.529 4.486 3.960 -0.006 0.000 0.281 183 G C -1.351 173.579 174.900 0.049 0.000 1.246 183 G CA -0.151 44.938 45.100 -0.018 0.000 0.889 183 G HN 0.795 nan 8.290 nan 0.000 0.486 184 S N -1.339 114.414 115.700 0.088 0.000 2.618 184 S HA 0.658 5.125 4.470 -0.006 0.000 0.277 184 S C -0.414 174.271 174.600 0.141 0.000 1.138 184 S CA -0.713 57.585 58.200 0.162 0.000 0.844 184 S CB 2.203 65.567 63.200 0.274 0.000 1.127 184 S HN 0.420 nan 8.310 nan 0.000 0.474 185 N N -0.544 118.185 118.700 0.048 0.000 2.184 185 N HA 0.423 5.160 4.740 -0.006 0.000 0.206 185 N C -1.463 173.686 175.510 -0.602 0.000 1.151 185 N CA 0.189 53.095 53.050 -0.240 0.000 0.878 185 N CB 0.077 38.298 38.487 -0.445 0.000 1.014 185 N HN 0.577 nan 8.380 nan 0.000 0.512 186 F N -0.036 119.983 119.950 0.116 0.000 2.578 186 F HA 0.458 4.981 4.527 -0.006 0.000 0.311 186 F C -2.310 173.294 175.800 -0.327 0.000 1.094 186 F CA -2.522 55.405 58.000 -0.121 0.000 0.923 186 F CB 1.760 40.722 39.000 -0.064 0.000 1.230 186 F HN -0.299 nan 8.300 nan 0.000 0.450 187 P HA 0.237 nan 4.420 nan 0.000 0.268 187 P C 0.700 177.907 177.300 -0.155 0.000 1.204 187 P CA 1.167 63.940 63.100 -0.544 0.000 0.768 187 P CB 0.752 32.158 31.700 -0.489 0.000 0.842 188 G N 2.441 111.169 108.800 -0.120 0.000 2.299 188 G HA2 -0.364 3.593 3.960 -0.006 0.000 0.237 188 G HA3 -0.364 3.593 3.960 -0.006 0.000 0.237 188 G C 1.286 176.143 174.900 -0.071 0.000 1.027 188 G CA 0.490 45.522 45.100 -0.114 0.000 0.619 188 G HN 0.566 nan 8.290 nan 0.000 0.513 189 Q N 0.622 120.426 119.800 0.007 0.000 2.152 189 Q HA 0.066 4.403 4.340 -0.006 0.000 0.206 189 Q C 0.854 176.857 176.000 0.004 0.000 0.985 189 Q CA 1.815 57.643 55.803 0.041 0.000 0.863 189 Q CB -0.097 28.744 28.738 0.173 0.000 0.904 189 Q HN 0.554 nan 8.270 nan 0.000 0.422 190 S N 0.669 116.370 115.700 0.002 0.000 2.536 190 S HA 0.287 4.753 4.470 -0.006 0.000 0.298 190 S C -0.910 173.606 174.600 -0.141 0.000 1.083 190 S CA -0.909 57.282 58.200 -0.015 0.000 0.995 190 S CB 1.567 64.823 63.200 0.093 0.000 1.058 190 S HN 0.323 nan 8.310 nan 0.000 0.488 191 N N 2.088 120.737 118.700 -0.085 0.000 2.437 191 N HA 0.142 4.879 4.740 -0.006 0.000 0.243 191 N C 0.405 175.926 175.510 0.019 0.000 1.041 191 N CA -0.315 52.666 53.050 -0.115 0.000 0.940 191 N CB 0.050 38.511 38.487 -0.043 0.000 1.133 191 N HN 0.383 nan 8.380 nan 0.000 0.506 192 F N 2.201 122.176 119.950 0.041 0.000 2.063 192 F HA -0.219 4.304 4.527 -0.006 0.000 0.298 192 F C 2.437 178.269 175.800 0.054 0.000 1.105 192 F CA 1.361 59.374 58.000 0.022 0.000 1.215 192 F CB -1.239 37.758 39.000 -0.006 0.000 0.972 192 F HN 0.426 nan 8.300 nan 0.000 0.483 193 T N -0.317 114.397 114.554 0.266 0.000 2.737 193 T HA -0.128 4.218 4.350 -0.006 0.000 0.265 193 T C 2.114 176.920 174.700 0.177 0.000 1.038 193 T CA 1.234 63.462 62.100 0.214 0.000 1.144 193 T CB -0.213 68.744 68.868 0.148 0.000 0.866 193 T HN 0.168 nan 8.240 nan 0.000 0.434 194 R N 0.785 121.356 120.500 0.118 0.000 2.115 194 R HA 0.090 4.426 4.340 -0.006 0.000 0.230 194 R C 2.717 179.082 176.300 0.108 0.000 1.111 194 R CA 1.054 57.204 56.100 0.084 0.000 0.976 194 R CB -0.329 29.997 30.300 0.044 0.000 0.870 194 R HN 0.343 nan 8.270 nan 0.000 0.445 195 A N 0.584 123.490 122.820 0.144 0.000 1.930 195 A HA -0.163 4.153 4.320 -0.006 0.000 0.217 195 A C 1.836 179.564 177.584 0.241 0.000 1.175 195 A CA 0.872 53.005 52.037 0.159 0.000 0.627 195 A CB -0.463 18.628 19.000 0.152 0.000 0.815 195 A HN 0.306 nan 8.150 nan 0.000 0.443 196 F N 1.224 121.210 119.950 0.060 0.000 2.206 196 F HA -0.045 4.479 4.527 -0.006 0.000 0.298 196 F C 2.093 177.956 175.800 0.106 0.000 1.090 196 F CA 1.562 59.591 58.000 0.049 0.000 1.323 196 F CB -0.519 38.478 39.000 -0.004 0.000 1.028 196 F HN 0.392 nan 8.300 nan 0.000 0.492 197 E N -0.076 120.143 120.200 0.031 0.000 2.077 197 E HA -0.223 4.123 4.350 -0.006 0.000 0.193 197 E C 2.322 178.897 176.600 -0.042 0.000 0.989 197 E CA 1.257 57.602 56.400 -0.092 0.000 0.800 197 E CB -0.243 29.438 29.700 -0.031 0.000 0.746 197 E HN 0.418 nan 8.360 nan 0.000 0.452 198 R N 0.043 120.567 120.500 0.041 0.000 2.081 198 R HA -0.183 4.154 4.340 -0.006 0.000 0.235 198 R C 2.387 178.722 176.300 0.058 0.000 1.131 198 R CA 1.544 57.672 56.100 0.047 0.000 0.960 198 R CB -0.505 29.842 30.300 0.079 0.000 0.856 198 R HN 0.289 nan 8.270 nan 0.000 0.436 199 Y N 1.661 121.955 120.300 -0.009 0.000 2.181 199 Y HA -0.182 4.365 4.550 -0.006 0.000 0.288 199 Y C 1.952 177.807 175.900 -0.075 0.000 1.146 199 Y CA 1.435 59.535 58.100 0.001 0.000 1.164 199 Y CB -0.267 38.258 38.460 0.108 0.000 0.982 199 Y HN -0.053 nan 8.280 nan 0.000 0.515 200 L N -0.823 120.380 121.223 -0.033 0.000 2.083 200 L HA -0.218 4.119 4.340 -0.006 0.000 0.209 200 L C 2.834 179.589 176.870 -0.192 0.000 1.083 200 L CA 1.579 56.306 54.840 -0.188 0.000 0.752 200 L CB -0.802 41.059 42.059 -0.330 0.000 0.899 200 L HN 0.265 nan 8.230 nan 0.000 0.433 201 S N -0.307 115.307 115.700 -0.143 0.000 2.368 201 S HA -0.166 4.300 4.470 -0.006 0.000 0.224 201 S C 2.128 176.654 174.600 -0.125 0.000 1.029 201 S CA 1.242 59.373 58.200 -0.115 0.000 0.988 201 S CB -0.050 63.104 63.200 -0.077 0.000 0.838 201 S HN 0.433 nan 8.310 nan 0.000 0.462 202 A N 1.864 124.595 122.820 -0.148 0.000 1.873 202 A HA 0.016 4.332 4.320 -0.006 0.000 0.215 202 A C 2.280 179.747 177.584 -0.195 0.000 1.186 202 A CA 1.590 53.534 52.037 -0.156 0.000 0.616 202 A CB -0.601 18.302 19.000 -0.161 0.000 0.823 202 A HN 0.546 nan 8.150 nan 0.000 0.442 203 M N -0.366 119.047 119.600 -0.312 0.000 2.213 203 M HA -0.094 4.383 4.480 -0.006 0.000 0.263 203 M C 2.453 178.688 176.300 -0.108 0.000 1.062 203 M CA 1.402 56.546 55.300 -0.261 0.000 1.105 203 M CB -1.384 30.982 32.600 -0.390 0.000 1.385 203 M HN 0.508 nan 8.290 nan 0.000 0.417 204 A N 0.057 122.802 122.820 -0.124 0.000 1.933 204 A HA -0.168 4.148 4.320 -0.006 0.000 0.218 204 A C 2.098 179.672 177.584 -0.016 0.000 1.175 204 A CA 1.565 53.549 52.037 -0.088 0.000 0.628 204 A CB -0.580 18.345 19.000 -0.125 0.000 0.814 204 A HN 0.546 nan 8.150 nan 0.000 0.444 205 E N -0.405 119.769 120.200 -0.044 0.000 2.072 205 E HA -0.116 4.231 4.350 -0.006 0.000 0.191 205 E C 1.894 178.482 176.600 -0.021 0.000 0.985 205 E CA 1.100 57.481 56.400 -0.031 0.000 0.801 205 E CB -0.254 29.416 29.700 -0.050 0.000 0.750 205 E HN 0.699 nan 8.360 nan 0.000 0.452 206 I N 0.413 120.963 120.570 -0.033 0.000 2.286 206 I HA -0.288 3.879 4.170 -0.006 0.000 0.248 206 I C 2.373 178.481 176.117 -0.015 0.000 1.115 206 I CA 1.024 62.297 61.300 -0.045 0.000 1.392 206 I CB -0.274 37.690 38.000 -0.060 0.000 1.065 206 I HN 0.147 nan 8.210 nan 0.000 0.418 207 Y N 2.111 122.355 120.300 -0.093 0.000 2.207 207 Y HA -0.261 4.285 4.550 -0.006 0.000 0.287 207 Y C 2.380 178.234 175.900 -0.078 0.000 1.156 207 Y CA 1.645 59.700 58.100 -0.075 0.000 1.182 207 Y CB -0.166 38.255 38.460 -0.066 0.000 0.979 207 Y HN 0.012 nan 8.280 nan 0.000 0.521 208 K N -0.923 119.549 120.400 0.120 0.000 2.280 208 K HA -0.086 4.231 4.320 -0.006 0.000 0.202 208 K C 1.898 178.452 176.600 -0.076 0.000 1.047 208 K CA 0.988 57.298 56.287 0.039 0.000 0.942 208 K CB -0.400 32.113 32.500 0.021 0.000 0.739 208 K HN 0.422 nan 8.250 nan 0.000 0.457 209 G N 0.459 109.186 108.800 -0.123 0.000 3.141 209 G HA2 0.040 3.996 3.960 -0.006 0.000 0.218 209 G HA3 0.040 3.996 3.960 -0.006 0.000 0.218 209 G C -0.079 174.646 174.900 -0.290 0.000 1.170 209 G CA -0.310 44.677 45.100 -0.188 0.000 0.769 209 G HN -0.020 nan 8.290 nan 0.000 0.546 210 L N 1.683 122.724 121.223 -0.302 0.000 2.313 210 L HA 0.409 4.745 4.340 -0.006 0.000 0.282 210 L C -1.885 174.791 176.870 -0.323 0.000 1.092 210 L CA -2.252 52.372 54.840 -0.360 0.000 0.831 210 L CB 1.300 43.119 42.059 -0.401 0.000 1.159 210 L HN -0.096 nan 8.230 nan 0.000 0.442 211 P HA 0.064 nan 4.420 nan 0.000 0.271 211 P C 0.117 177.369 177.300 -0.081 0.000 1.244 211 P CA -0.246 62.696 63.100 -0.264 0.000 0.793 211 P CB 0.598 32.072 31.700 -0.377 0.000 0.984 212 D N 0.165 120.544 120.400 -0.036 0.000 2.182 212 D HA -0.148 4.488 4.640 -0.006 0.000 0.201 212 D C 0.826 177.149 176.300 0.039 0.000 0.986 212 D CA 1.482 55.480 54.000 -0.005 0.000 0.847 212 D CB -0.423 40.376 40.800 -0.001 0.000 0.942 212 D HN 0.523 nan 8.370 nan 0.000 0.467 213 D N -1.529 118.933 120.400 0.102 0.000 2.427 213 D HA -0.019 4.617 4.640 -0.006 0.000 0.224 213 D C -0.118 176.261 176.300 0.132 0.000 1.157 213 D CA -0.475 53.584 54.000 0.098 0.000 0.828 213 D CB -0.641 40.205 40.800 0.077 0.000 0.974 213 D HN 0.081 nan 8.370 nan 0.000 0.498 214 W N 0.969 122.188 121.300 -0.135 0.000 2.497 214 W HA 0.495 5.152 4.660 -0.005 0.000 0.359 214 W C 0.469 176.847 176.519 -0.234 0.000 1.131 214 W CA -0.646 56.591 57.345 -0.180 0.000 1.280 214 W CB 1.284 30.624 29.460 -0.198 0.000 1.319 214 W HN -0.415 nan 8.180 nan 0.000 0.626 215 K N 1.866 122.153 120.400 -0.188 0.000 2.328 215 K HA 0.608 4.924 4.320 -0.006 0.000 0.246 215 K C -1.717 174.583 176.600 -0.499 0.000 0.955 215 K CA -1.289 54.778 56.287 -0.367 0.000 0.817 215 K CB 2.109 34.266 32.500 -0.572 0.000 1.208 215 K HN 0.385 nan 8.250 nan 0.000 0.432 216 L N 2.502 123.493 121.223 -0.387 0.000 2.343 216 L HA 0.499 4.835 4.340 -0.006 0.000 0.278 216 L C -1.656 175.152 176.870 -0.102 0.000 0.996 216 L CA -0.328 54.373 54.840 -0.231 0.000 0.831 216 L CB 0.490 42.529 42.059 -0.034 0.000 1.232 216 L HN 0.304 nan 8.230 nan 0.000 0.413 217 F N 2.880 122.865 119.950 0.059 0.000 2.411 217 F HA 0.595 5.119 4.527 -0.005 0.000 0.352 217 F C 0.579 176.425 175.800 0.077 0.000 1.123 217 F CA -0.924 57.103 58.000 0.046 0.000 1.044 217 F CB 1.591 40.585 39.000 -0.010 0.000 1.135 217 F HN 0.534 nan 8.300 nan 0.000 0.461 218 S N 1.560 117.443 115.700 0.304 0.000 2.489 218 S HA 0.505 4.972 4.470 -0.006 0.000 0.291 218 S C -0.596 174.134 174.600 0.216 0.000 1.151 218 S CA -0.895 57.469 58.200 0.272 0.000 1.082 218 S CB 1.889 65.278 63.200 0.314 0.000 1.019 218 S HN 0.691 nan 8.310 nan 0.000 0.492 219 E N 2.954 123.282 120.200 0.214 0.000 2.129 219 E HA 0.191 4.537 4.350 -0.006 0.000 0.268 219 E C -0.181 176.555 176.600 0.226 0.000 0.900 219 E CA -0.766 55.711 56.400 0.129 0.000 0.755 219 E CB 0.559 30.318 29.700 0.099 0.000 1.117 219 E HN 0.917 nan 8.360 nan 0.000 0.410 220 H N 3.248 122.424 119.070 0.178 0.000 2.547 220 H HA 0.498 5.051 4.556 -0.006 0.000 0.362 220 H C -0.820 174.625 175.328 0.195 0.000 1.181 220 H CA -0.665 55.466 56.048 0.138 0.000 1.376 220 H CB 1.344 31.150 29.762 0.074 0.000 1.488 220 H HN 0.380 nan 8.280 nan 0.000 0.583 221 K N 2.583 123.098 120.400 0.192 0.000 2.571 221 K HA 0.091 4.408 4.320 -0.006 0.000 0.252 221 K C 0.666 177.252 176.600 -0.023 0.000 0.956 221 K CA -0.585 55.686 56.287 -0.026 0.000 0.822 221 K CB 2.572 34.970 32.500 -0.171 0.000 1.286 221 K HN 0.717 nan 8.250 nan 0.000 0.439 222 M N 3.378 122.962 119.600 -0.026 0.000 2.108 222 M HA -0.118 4.358 4.480 -0.006 0.000 0.261 222 M C -0.421 175.967 176.300 0.147 0.000 1.066 222 M CA 1.730 57.076 55.300 0.077 0.000 1.107 222 M CB 0.111 32.832 32.600 0.203 0.000 1.356 222 M HN 0.614 nan 8.290 nan 0.000 0.406 223 Y N -2.575 117.702 120.300 -0.039 0.000 2.713 223 Y HA 0.499 5.045 4.550 -0.006 0.000 0.335 223 Y C -1.139 174.742 175.900 -0.033 0.000 1.222 223 Y CA -1.650 56.432 58.100 -0.031 0.000 1.061 223 Y CB 0.303 38.808 38.460 0.074 0.000 1.314 223 Y HN 0.310 nan 8.280 nan 0.000 0.453 224 E N 1.733 121.901 120.200 -0.053 0.000 7.468 224 E HA -0.111 4.236 4.350 -0.006 0.000 0.282 224 E C -2.396 174.136 176.600 -0.114 0.000 0.816 224 E CA 0.471 56.779 56.400 -0.154 0.000 1.479 224 E CB 0.181 29.867 29.700 -0.023 0.000 0.915 224 E HN 0.663 nan 8.360 nan 0.000 0.264 225 P HA -0.018 nan 4.420 nan 0.000 0.229 225 P C 0.260 177.029 177.300 -0.886 0.000 1.160 225 P CA 1.119 63.961 63.100 -0.431 0.000 0.777 225 P CB 0.214 31.804 31.700 -0.183 0.000 0.814 226 A N -0.190 122.287 122.820 -0.572 0.000 2.366 226 A HA 0.400 4.717 4.320 -0.006 0.000 0.272 226 A C -0.045 177.247 177.584 -0.486 0.000 1.135 226 A CA -0.344 51.412 52.037 -0.470 0.000 0.804 226 A CB -0.296 18.586 19.000 -0.197 0.000 1.064 226 A HN -0.034 nan 8.150 nan 0.000 0.499 227 F N 1.093 121.070 119.950 0.045 0.000 2.653 227 F HA 0.202 4.726 4.527 -0.006 0.000 0.304 227 F C 0.901 176.725 175.800 0.040 0.000 1.092 227 F CA 0.014 58.035 58.000 0.035 0.000 1.279 227 F CB -0.165 38.828 39.000 -0.013 0.000 1.044 227 F HN 0.801 nan 8.300 nan 0.000 0.564 228 Y N -0.039 120.292 120.300 0.052 0.000 2.769 228 Y HA 0.365 4.911 4.550 -0.006 0.000 0.266 228 Y C 0.516 176.450 175.900 0.056 0.000 1.091 228 Y CA 0.306 58.431 58.100 0.043 0.000 1.272 228 Y CB 0.243 38.720 38.460 0.028 0.000 1.469 228 Y HN -0.144 nan 8.280 nan 0.000 0.475 229 S N -0.126 115.426 115.700 -0.245 0.000 2.564 229 S HA 0.739 5.205 4.470 -0.006 0.000 0.274 229 S C -1.089 173.427 174.600 -0.139 0.000 1.124 229 S CA -0.426 57.583 58.200 -0.319 0.000 0.869 229 S CB 2.127 65.175 63.200 -0.254 0.000 1.105 229 S HN 0.108 nan 8.310 nan 0.000 0.472 230 T N 2.344 116.787 114.554 -0.184 0.000 2.848 230 T HA 0.421 4.767 4.350 -0.006 0.000 0.285 230 T C 1.253 175.826 174.700 -0.211 0.000 0.995 230 T CA -0.623 61.383 62.100 -0.156 0.000 0.970 230 T CB 1.618 70.407 68.868 -0.131 0.000 0.976 230 T HN 0.524 nan 8.240 nan 0.000 0.441 231 V N 2.881 122.679 119.914 -0.192 0.000 2.231 231 V HA -0.089 4.027 4.120 -0.006 0.000 0.248 231 V C 1.288 177.131 176.094 -0.418 0.000 1.054 231 V CA 1.508 63.652 62.300 -0.260 0.000 1.015 231 V CB -0.232 31.476 31.823 -0.191 0.000 0.638 231 V HN 0.719 nan 8.190 nan 0.000 0.444 232 V N 3.117 122.810 119.914 -0.369 0.000 2.174 232 V HA 0.125 4.241 4.120 -0.006 0.000 0.259 232 V C 1.271 177.274 176.094 -0.151 0.000 1.261 232 V CA 0.016 62.128 62.300 -0.313 0.000 1.137 232 V CB 0.547 32.227 31.823 -0.238 0.000 1.290 232 V HN 0.637 nan 8.190 nan 0.000 0.486 233 Q N 2.159 121.835 119.800 -0.205 0.000 2.269 233 Q HA 0.001 4.337 4.340 -0.006 0.000 0.201 233 Q C 0.150 176.128 176.000 -0.036 0.000 0.946 233 Q CA 1.431 57.161 55.803 -0.122 0.000 0.877 233 Q CB 0.497 29.115 28.738 -0.200 0.000 0.963 233 Q HN 0.783 nan 8.270 nan 0.000 0.472 234 D N -2.035 118.293 120.400 -0.120 0.000 2.677 234 D HA 0.021 4.658 4.640 -0.006 0.000 0.298 234 D C 0.787 176.785 176.300 -0.502 0.000 1.250 234 D CA -0.477 53.398 54.000 -0.209 0.000 0.888 234 D CB -0.924 39.804 40.800 -0.120 0.000 1.397 234 D HN 0.124 nan 8.370 nan 0.000 0.461 235 W N 0.676 121.477 121.300 -0.832 0.000 2.421 235 W HA 0.093 4.750 4.660 -0.005 0.000 0.270 235 W C 0.968 177.364 176.519 -0.206 0.000 1.233 235 W CA 1.132 58.130 57.345 -0.579 0.000 1.226 235 W CB -1.223 28.031 29.460 -0.343 0.000 1.121 235 W HN 0.447 nan 8.180 nan 0.000 0.579 236 G N 1.556 109.785 108.800 -0.950 0.000 2.414 236 G HA2 -0.240 3.716 3.960 -0.006 0.000 0.215 236 G HA3 -0.240 3.716 3.960 -0.006 0.000 0.215 236 G C 1.497 176.150 174.900 -0.412 0.000 1.188 236 G CA 2.000 46.556 45.100 -0.907 0.000 0.783 236 G HN 0.284 nan 8.290 nan 0.000 0.537 237 T N 0.994 115.325 114.554 -0.371 0.000 2.821 237 T HA -0.122 4.224 4.350 -0.006 0.000 0.267 237 T C 2.334 176.964 174.700 -0.117 0.000 1.046 237 T CA 1.226 63.128 62.100 -0.331 0.000 1.139 237 T CB -0.250 68.295 68.868 -0.538 0.000 0.871 237 T HN 0.215 nan 8.240 nan 0.000 0.454 238 N N 0.531 119.192 118.700 -0.064 0.000 2.120 238 N HA -0.107 4.630 4.740 -0.006 0.000 0.188 238 N C 1.564 177.159 175.510 0.141 0.000 1.024 238 N CA 1.129 54.243 53.050 0.108 0.000 0.852 238 N CB -0.464 38.159 38.487 0.228 0.000 1.003 238 N HN 0.480 nan 8.380 nan 0.000 0.424 239 Y N 1.177 121.487 120.300 0.015 0.000 2.181 239 Y HA -0.073 4.474 4.550 -0.006 0.000 0.288 239 Y C 2.118 178.037 175.900 0.032 0.000 1.146 239 Y CA 1.418 59.539 58.100 0.035 0.000 1.164 239 Y CB -0.455 37.967 38.460 -0.065 0.000 0.982 239 Y HN 0.052 nan 8.280 nan 0.000 0.515 240 L N -0.486 120.704 121.223 -0.054 0.000 2.079 240 L HA -0.246 4.090 4.340 -0.006 0.000 0.210 240 L C 2.386 179.252 176.870 -0.008 0.000 1.081 240 L CA 1.414 56.229 54.840 -0.042 0.000 0.752 240 L CB -0.551 41.592 42.059 0.140 0.000 0.896 240 L HN 0.293 nan 8.230 nan 0.000 0.433 241 I N -0.252 120.391 120.570 0.121 0.000 2.133 241 I HA -0.273 3.894 4.170 -0.006 0.000 0.238 241 I C 2.838 178.970 176.117 0.025 0.000 1.074 241 I CA 1.231 62.624 61.300 0.156 0.000 1.342 241 I CB -0.494 37.697 38.000 0.318 0.000 1.053 241 I HN 0.177 nan 8.210 nan 0.000 0.404 242 A N 0.056 122.879 122.820 0.005 0.000 1.892 242 A HA -0.322 3.994 4.320 -0.006 0.000 0.218 242 A C 2.232 179.749 177.584 -0.112 0.000 1.188 242 A CA 2.202 54.235 52.037 -0.007 0.000 0.631 242 A CB -0.726 18.296 19.000 0.036 0.000 0.822 242 A HN 0.435 nan 8.150 nan 0.000 0.447 243 Q N -0.584 119.035 119.800 -0.303 0.000 2.119 243 Q HA -0.091 4.246 4.340 -0.006 0.000 0.201 243 Q C 2.040 177.936 176.000 -0.173 0.000 0.972 243 Q CA 2.375 58.003 55.803 -0.292 0.000 0.847 243 Q CB -0.811 27.609 28.738 -0.531 0.000 0.903 243 Q HN 0.600 nan 8.270 nan 0.000 0.433 244 T N 0.515 114.970 114.554 -0.164 0.000 2.777 244 T HA -0.038 4.309 4.350 -0.006 0.000 0.266 244 T C 1.660 176.243 174.700 -0.194 0.000 1.040 244 T CA 1.172 63.182 62.100 -0.149 0.000 1.141 244 T CB -0.149 68.634 68.868 -0.142 0.000 0.868 244 T HN 0.209 nan 8.240 nan 0.000 0.444 245 L N 0.043 121.143 121.223 -0.205 0.000 2.072 245 L HA 0.237 4.574 4.340 -0.006 0.000 0.205 245 L C 1.521 178.019 176.870 -0.620 0.000 1.079 245 L CA 0.799 55.409 54.840 -0.383 0.000 0.752 245 L CB -0.582 41.352 42.059 -0.207 0.000 0.906 245 L HN 0.515 nan 8.230 nan 0.000 0.436 246 G N -2.300 106.343 108.800 -0.260 0.000 2.359 246 G HA2 -0.037 3.919 3.960 -0.006 0.000 0.303 246 G HA3 -0.037 3.919 3.960 -0.006 0.000 0.303 246 G C -2.593 172.392 174.900 0.142 0.000 1.293 246 G CA -0.528 44.504 45.100 -0.113 0.000 0.964 246 G HN -0.240 nan 8.290 nan 0.000 0.531 247 P HA -0.037 nan 4.420 nan 0.000 0.216 247 P C 1.564 178.982 177.300 0.198 0.000 1.150 247 P CA 1.616 64.822 63.100 0.176 0.000 0.843 247 P CB 0.054 31.841 31.700 0.145 0.000 0.787 248 K N -1.081 119.475 120.400 0.261 0.000 2.432 248 K HA 0.181 4.498 4.320 -0.006 0.000 0.196 248 K C 0.827 177.516 176.600 0.149 0.000 1.038 248 K CA 0.103 56.454 56.287 0.106 0.000 0.986 248 K CB 0.005 32.397 32.500 -0.179 0.000 0.782 248 K HN 0.068 nan 8.250 nan 0.000 0.485 249 A N 1.922 124.931 122.820 0.315 0.000 2.276 249 A HA 0.281 4.597 4.320 -0.006 0.000 0.300 249 A C -0.482 177.240 177.584 0.230 0.000 1.235 249 A CA -0.379 51.816 52.037 0.262 0.000 0.867 249 A CB 0.465 19.635 19.000 0.284 0.000 1.137 249 A HN 0.114 nan 8.150 nan 0.000 0.527 250 Q N 0.485 120.464 119.800 0.297 0.000 2.587 250 Q HA 0.496 4.832 4.340 -0.006 0.000 0.293 250 Q C -1.327 174.848 176.000 0.291 0.000 1.083 250 Q CA -0.831 55.154 55.803 0.304 0.000 0.792 250 Q CB 2.200 31.150 28.738 0.352 0.000 1.484 250 Q HN 0.761 nan 8.270 nan 0.000 0.446 251 C N 1.352 120.757 119.300 0.175 0.000 2.341 251 C HA 0.627 5.084 4.460 -0.006 0.000 0.338 251 C C -0.237 174.696 174.990 -0.095 0.000 1.257 251 C CA -0.668 58.424 59.018 0.124 0.000 1.883 251 C CB -0.168 27.695 27.740 0.206 0.000 2.334 251 C HN 0.638 nan 8.230 nan 0.000 0.524 252 L N 3.332 124.474 121.223 -0.136 0.000 2.307 252 L HA 0.704 5.041 4.340 -0.006 0.000 0.284 252 L C -0.822 175.833 176.870 -0.358 0.000 1.023 252 L CA -0.161 54.446 54.840 -0.388 0.000 0.810 252 L CB 1.116 42.919 42.059 -0.427 0.000 1.231 252 L HN 0.537 nan 8.230 nan 0.000 0.423 253 V N 4.106 123.749 119.914 -0.452 0.000 2.347 253 V HA 0.305 4.421 4.120 -0.006 0.000 0.280 253 V C -0.422 175.505 176.094 -0.277 0.000 1.021 253 V CA -0.586 61.534 62.300 -0.299 0.000 0.847 253 V CB 1.331 33.033 31.823 -0.202 0.000 0.990 253 V HN 0.653 nan 8.190 nan 0.000 0.444 254 D N 4.357 124.535 120.400 -0.370 0.000 2.329 254 D HA 0.310 4.946 4.640 -0.006 0.000 0.232 254 D C 1.130 177.320 176.300 -0.185 0.000 1.088 254 D CA -0.374 53.379 54.000 -0.413 0.000 0.835 254 D CB 1.741 41.893 40.800 -1.080 0.000 1.078 254 D HN 0.388 nan 8.370 nan 0.000 0.495 255 L N 2.919 124.145 121.223 0.006 0.000 2.051 255 L HA -0.163 4.173 4.340 -0.006 0.000 0.214 255 L C 2.108 179.112 176.870 0.223 0.000 1.076 255 L CA 1.690 56.627 54.840 0.161 0.000 0.758 255 L CB -0.370 41.770 42.059 0.135 0.000 0.890 255 L HN 0.478 nan 8.230 nan 0.000 0.433 256 G N -2.447 106.415 108.800 0.104 0.000 3.181 256 G HA2 -0.056 3.901 3.960 -0.006 0.000 0.219 256 G HA3 -0.056 3.901 3.960 -0.006 0.000 0.219 256 G C 0.811 175.834 174.900 0.205 0.000 1.182 256 G CA -0.240 44.959 45.100 0.166 0.000 0.791 256 G HN 0.542 nan 8.290 nan 0.000 0.537 257 H N -0.108 118.863 119.070 -0.165 0.000 2.537 257 H HA 0.180 4.733 4.556 -0.006 0.000 0.295 257 H C -0.009 175.061 175.328 -0.431 0.000 1.054 257 H CA -0.474 55.369 56.048 -0.342 0.000 1.156 257 H CB 0.357 29.860 29.762 -0.432 0.000 1.468 257 H HN 0.349 nan 8.280 nan 0.000 0.551 258 H N -0.082 119.115 119.070 0.211 0.000 2.670 258 H HA 0.435 4.987 4.556 -0.006 0.000 0.361 258 H C 0.094 175.531 175.328 0.181 0.000 1.169 258 H CA -0.849 55.320 56.048 0.200 0.000 1.198 258 H CB 1.526 31.392 29.762 0.173 0.000 1.700 258 H HN 0.226 nan 8.280 nan 0.000 0.542 259 A N 2.265 125.256 122.820 0.286 0.000 2.466 259 A HA 0.210 4.526 4.320 -0.006 0.000 0.238 259 A C -2.131 175.565 177.584 0.186 0.000 1.074 259 A CA -0.967 51.200 52.037 0.216 0.000 0.774 259 A CB -0.698 18.397 19.000 0.158 0.000 1.015 259 A HN 0.408 nan 8.150 nan 0.000 0.498 260 P HA 0.051 nan 4.420 nan 0.000 0.264 260 P C 0.040 177.395 177.300 0.091 0.000 1.183 260 P CA 0.625 63.797 63.100 0.119 0.000 0.763 260 P CB 0.213 31.974 31.700 0.102 0.000 0.807 261 N N -1.322 117.422 118.700 0.073 0.000 2.900 261 N HA -0.140 4.597 4.740 -0.006 0.000 0.240 261 N C -0.374 175.162 175.510 0.043 0.000 0.953 261 N CA 1.207 54.287 53.050 0.050 0.000 0.950 261 N CB -2.350 36.162 38.487 0.043 0.000 1.102 261 N HN 0.388 nan 8.380 nan 0.000 0.593 262 T N 1.691 116.282 114.554 0.062 0.000 2.946 262 T HA -0.046 4.300 4.350 -0.006 0.000 0.311 262 T C 0.789 175.473 174.700 -0.026 0.000 1.063 262 T CA -0.014 62.108 62.100 0.038 0.000 1.139 262 T CB 0.523 69.439 68.868 0.080 0.000 0.994 262 T HN 0.155 nan 8.240 nan 0.000 0.547 263 N N 3.005 121.673 118.700 -0.054 0.000 2.482 263 N HA 0.123 4.860 4.740 -0.006 0.000 0.242 263 N C 0.983 176.389 175.510 -0.173 0.000 1.100 263 N CA -0.171 52.824 53.050 -0.091 0.000 0.946 263 N CB 0.082 38.523 38.487 -0.078 0.000 1.227 263 N HN 0.552 nan 8.380 nan 0.000 0.508 264 I N 1.988 122.436 120.570 -0.202 0.000 2.353 264 I HA -0.215 3.952 4.170 -0.006 0.000 0.248 264 I C 2.207 178.184 176.117 -0.233 0.000 1.119 264 I CA 0.680 61.793 61.300 -0.311 0.000 1.417 264 I CB -0.001 37.821 38.000 -0.298 0.000 1.078 264 I HN 0.538 nan 8.210 nan 0.000 0.421 265 E N 1.541 121.638 120.200 -0.171 0.000 2.204 265 E HA -0.302 4.044 4.350 -0.006 0.000 0.195 265 E C 2.102 178.599 176.600 -0.171 0.000 0.990 265 E CA 1.405 57.716 56.400 -0.149 0.000 0.821 265 E CB -0.634 28.974 29.700 -0.154 0.000 0.750 265 E HN 0.575 nan 8.360 nan 0.000 0.477 266 M N 0.817 120.296 119.600 -0.200 0.000 2.200 266 M HA -0.045 4.431 4.480 -0.006 0.000 0.265 266 M C 2.255 178.333 176.300 -0.369 0.000 1.066 266 M CA 1.180 56.346 55.300 -0.224 0.000 1.127 266 M CB -0.037 32.453 32.600 -0.184 0.000 1.379 266 M HN 0.009 nan 8.290 nan 0.000 0.420 267 I N -0.282 119.986 120.570 -0.503 0.000 2.208 267 I HA -0.278 3.889 4.170 -0.006 0.000 0.245 267 I C 2.228 178.022 176.117 -0.540 0.000 1.097 267 I CA 1.093 61.876 61.300 -0.861 0.000 1.363 267 I CB -0.511 36.998 38.000 -0.819 0.000 1.051 267 I HN 0.154 nan 8.210 nan 0.000 0.413 268 V N 1.120 120.868 119.914 -0.277 0.000 2.287 268 V HA -0.333 3.784 4.120 -0.006 0.000 0.248 268 V C 2.731 178.763 176.094 -0.104 0.000 1.053 268 V CA 2.122 64.359 62.300 -0.104 0.000 1.027 268 V CB -1.061 30.823 31.823 0.101 0.000 0.646 268 V HN 0.518 nan 8.190 nan 0.000 0.447 269 A N -0.286 122.450 122.820 -0.139 0.000 1.902 269 A HA -0.189 4.127 4.320 -0.006 0.000 0.217 269 A C 2.373 179.892 177.584 -0.108 0.000 1.181 269 A CA 1.462 53.428 52.037 -0.120 0.000 0.623 269 A CB -0.439 18.489 19.000 -0.119 0.000 0.818 269 A HN 0.414 nan 8.150 nan 0.000 0.443 270 R N -0.388 120.003 120.500 -0.182 0.000 2.073 270 R HA -0.045 4.292 4.340 -0.006 0.000 0.234 270 R C 2.115 178.461 176.300 0.078 0.000 1.134 270 R CA 1.316 57.363 56.100 -0.088 0.000 0.952 270 R CB -1.005 29.058 30.300 -0.395 0.000 0.850 270 R HN 0.581 nan 8.270 nan 0.000 0.433 271 L N 0.402 121.607 121.223 -0.030 0.000 2.083 271 L HA -0.155 4.181 4.340 -0.006 0.000 0.209 271 L C 2.479 179.445 176.870 0.159 0.000 1.083 271 L CA 1.131 56.055 54.840 0.141 0.000 0.752 271 L CB -0.397 41.708 42.059 0.077 0.000 0.899 271 L HN 0.122 nan 8.230 nan 0.000 0.433 272 I N -0.657 119.944 120.570 0.051 0.000 2.252 272 I HA -0.313 3.854 4.170 -0.006 0.000 0.245 272 I C 2.700 178.790 176.117 -0.045 0.000 1.102 272 I CA 1.216 62.502 61.300 -0.022 0.000 1.385 272 I CB -0.291 37.585 38.000 -0.207 0.000 1.064 272 I HN 0.377 nan 8.210 nan 0.000 0.414 273 Q N 0.844 120.622 119.800 -0.037 0.000 2.181 273 Q HA -0.197 4.139 4.340 -0.006 0.000 0.205 273 Q C 1.373 177.202 176.000 -0.285 0.000 0.980 273 Q CA 1.788 57.494 55.803 -0.161 0.000 0.862 273 Q CB 0.041 28.691 28.738 -0.147 0.000 0.905 273 Q HN 0.475 nan 8.270 nan 0.000 0.429 274 F N -0.807 119.167 119.950 0.040 0.000 2.639 274 F HA 0.322 4.845 4.527 -0.006 0.000 0.300 274 F C 1.172 177.079 175.800 0.178 0.000 1.109 274 F CA 0.281 58.352 58.000 0.118 0.000 1.335 274 F CB 0.828 39.906 39.000 0.130 0.000 1.014 274 F HN 0.164 nan 8.300 nan 0.000 0.537 275 G N 0.868 109.796 108.800 0.214 0.000 2.283 275 G HA2 -0.321 3.636 3.960 -0.006 0.000 0.280 275 G HA3 -0.321 3.636 3.960 -0.006 0.000 0.280 275 G C 0.958 176.010 174.900 0.254 0.000 1.029 275 G CA 0.213 45.438 45.100 0.208 0.000 0.840 275 G HN 0.236 nan 8.290 nan 0.000 0.505 276 K N -0.895 119.679 120.400 0.290 0.000 2.537 276 K HA 0.287 4.603 4.320 -0.006 0.000 0.206 276 K C 0.485 177.198 176.600 0.188 0.000 1.041 276 K CA -0.541 55.907 56.287 0.269 0.000 1.090 276 K CB 0.657 33.372 32.500 0.359 0.000 0.833 276 K HN 0.397 nan 8.250 nan 0.000 0.493 277 L N 1.053 122.365 121.223 0.147 0.000 2.302 277 L HA 0.296 4.633 4.340 -0.006 0.000 0.285 277 L C 1.144 177.964 176.870 -0.084 0.000 1.090 277 L CA 0.177 55.020 54.840 0.005 0.000 0.866 277 L CB 0.789 42.886 42.059 0.065 0.000 1.244 277 L HN 0.219 nan 8.230 nan 0.000 0.435 278 G N 2.923 111.588 108.800 -0.225 0.000 2.396 278 G HA2 0.408 4.365 3.960 -0.006 0.000 0.214 278 G HA3 0.408 4.365 3.960 -0.006 0.000 0.214 278 G C 0.543 174.933 174.900 -0.851 0.000 1.166 278 G CA 0.680 45.505 45.100 -0.459 0.000 0.793 278 G HN 0.940 nan 8.290 nan 0.000 0.533 279 G N -1.933 106.343 108.800 -0.873 0.000 2.340 279 G HA2 0.471 4.428 3.960 -0.006 0.000 0.299 279 G HA3 0.471 4.428 3.960 -0.006 0.000 0.299 279 G C -1.935 172.473 174.900 -0.819 0.000 1.291 279 G CA -1.009 43.630 45.100 -0.769 0.000 0.841 279 G HN 0.038 nan 8.290 nan 0.000 0.500 280 F N -0.372 119.322 119.950 -0.427 0.000 2.577 280 F HA 0.603 5.127 4.527 -0.005 0.000 0.318 280 F C 0.160 175.759 175.800 -0.335 0.000 1.065 280 F CA -0.551 57.140 58.000 -0.515 0.000 0.929 280 F CB 2.604 41.044 39.000 -0.934 0.000 1.237 280 F HN 0.360 nan 8.300 nan 0.000 0.468 281 H N 2.272 121.170 119.070 -0.287 0.000 2.792 281 H HA 0.325 4.877 4.556 -0.006 0.000 0.298 281 H C -1.182 174.028 175.328 -0.197 0.000 1.042 281 H CA -0.742 55.204 56.048 -0.170 0.000 1.300 281 H CB 0.940 30.602 29.762 -0.167 0.000 1.431 281 H HN 0.339 nan 8.280 nan 0.000 0.496 282 F N 3.275 123.334 119.950 0.181 0.000 2.384 282 F HA 0.166 4.689 4.527 -0.005 0.000 0.338 282 F C 0.572 176.419 175.800 0.077 0.000 1.103 282 F CA -0.184 57.889 58.000 0.122 0.000 1.157 282 F CB 0.944 40.023 39.000 0.132 0.000 1.167 282 F HN 0.708 nan 8.300 nan 0.000 0.529 283 N N -0.516 118.357 118.700 0.287 0.000 3.465 283 N HA 0.317 5.053 4.740 -0.006 0.000 0.244 283 N C -2.252 173.362 175.510 0.173 0.000 1.454 283 N CA -0.983 52.178 53.050 0.186 0.000 0.865 283 N CB 0.950 39.513 38.487 0.127 0.000 1.439 283 N HN 0.303 nan 8.380 nan 0.000 0.480 284 D N -1.577 118.908 120.400 0.142 0.000 2.531 284 D HA 0.820 5.457 4.640 -0.006 0.000 0.244 284 D C -1.232 175.138 176.300 0.117 0.000 1.090 284 D CA -0.054 54.022 54.000 0.127 0.000 0.989 284 D CB 2.094 42.963 40.800 0.115 0.000 1.433 284 D HN 0.822 nan 8.370 nan 0.000 0.492 285 S N -0.194 115.565 115.700 0.098 0.000 2.615 285 S HA 0.408 4.875 4.470 -0.006 0.000 0.268 285 S C -0.082 174.531 174.600 0.022 0.000 1.146 285 S CA -0.767 57.488 58.200 0.091 0.000 0.818 285 S CB 2.399 65.670 63.200 0.118 0.000 1.111 285 S HN 0.468 nan 8.310 nan 0.000 0.465 286 K N -0.961 119.409 120.400 -0.049 0.000 2.550 286 K HA 0.337 4.654 4.320 -0.006 0.000 0.205 286 K C 0.223 176.548 176.600 -0.459 0.000 1.429 286 K CA 0.005 56.103 56.287 -0.315 0.000 0.997 286 K CB 0.156 32.329 32.500 -0.546 0.000 1.328 286 K HN 0.667 nan 8.250 nan 0.000 0.546 287 Y N -0.595 119.771 120.300 0.108 0.000 2.569 287 Y HA 0.396 4.942 4.550 -0.007 0.000 0.278 287 Y C 1.498 177.494 175.900 0.160 0.000 1.130 287 Y CA 0.359 58.531 58.100 0.119 0.000 1.280 287 Y CB 0.237 38.762 38.460 0.108 0.000 1.379 287 Y HN 0.106 nan 8.280 nan 0.000 0.508 288 G N -0.986 108.013 108.800 0.331 0.000 3.291 288 G HA2 0.165 4.122 3.960 -0.006 0.000 0.173 288 G HA3 0.165 4.122 3.960 -0.006 0.000 0.173 288 G C -1.226 173.768 174.900 0.157 0.000 1.099 288 G CA -0.233 45.032 45.100 0.276 0.000 0.794 288 G HN -0.024 nan 8.290 nan 0.000 0.651 289 D N 0.655 121.090 120.400 0.058 0.000 2.845 289 D HA 0.224 4.860 4.640 -0.006 0.000 0.235 289 D C 0.551 176.911 176.300 0.100 0.000 1.158 289 D CA -0.349 53.686 54.000 0.059 0.000 0.990 289 D CB -0.049 40.709 40.800 -0.071 0.000 1.094 289 D HN 0.134 nan 8.370 nan 0.000 0.486 290 D N 0.843 121.330 120.400 0.144 0.000 2.263 290 D HA -0.149 4.487 4.640 -0.006 0.000 0.208 290 D C 0.329 176.721 176.300 0.153 0.000 0.971 290 D CA 0.576 54.671 54.000 0.158 0.000 0.867 290 D CB -0.035 40.878 40.800 0.188 0.000 0.929 290 D HN 0.406 nan 8.370 nan 0.000 0.492 291 D N -0.199 120.294 120.400 0.155 0.000 2.723 291 D HA -0.175 4.461 4.640 -0.006 0.000 0.236 291 D C 0.002 176.374 176.300 0.120 0.000 1.138 291 D CA 0.361 54.458 54.000 0.162 0.000 0.676 291 D CB -1.228 39.743 40.800 0.286 0.000 1.069 291 D HN 0.321 nan 8.370 nan 0.000 0.430 292 L N -0.012 121.284 121.223 0.123 0.000 2.468 292 L HA 0.226 4.562 4.340 -0.006 0.000 0.254 292 L C 0.955 177.900 176.870 0.124 0.000 1.171 292 L CA -0.672 54.240 54.840 0.121 0.000 0.809 292 L CB 0.394 42.529 42.059 0.127 0.000 1.155 292 L HN -0.189 nan 8.230 nan 0.000 0.473 293 D N 1.277 121.765 120.400 0.146 0.000 2.487 293 D HA 0.199 4.835 4.640 -0.006 0.000 0.243 293 D C 0.167 176.540 176.300 0.122 0.000 1.154 293 D CA 0.249 54.340 54.000 0.151 0.000 0.876 293 D CB 0.646 41.527 40.800 0.135 0.000 1.161 293 D HN 0.584 nan 8.370 nan 0.000 0.478 294 A N 2.328 125.222 122.820 0.123 0.000 2.584 294 A HA 0.411 4.727 4.320 -0.006 0.000 0.239 294 A C 1.689 179.329 177.584 0.093 0.000 1.043 294 A CA 0.503 52.613 52.037 0.122 0.000 0.756 294 A CB -0.377 18.691 19.000 0.114 0.000 0.963 294 A HN 0.998 nan 8.150 nan 0.000 0.511 295 G N 1.040 109.904 108.800 0.107 0.000 2.184 295 G HA2 -0.081 3.876 3.960 -0.006 0.000 0.264 295 G HA3 -0.081 3.876 3.960 -0.006 0.000 0.264 295 G C 1.147 176.101 174.900 0.090 0.000 0.975 295 G CA 1.165 46.326 45.100 0.101 0.000 0.642 295 G HN 2.070 nan 8.290 nan 0.000 0.536 296 A N -0.500 122.370 122.820 0.084 0.000 2.066 296 A HA 0.443 4.760 4.320 -0.006 0.000 0.218 296 A C 2.186 179.814 177.584 0.072 0.000 1.157 296 A CA 1.854 53.935 52.037 0.074 0.000 0.670 296 A CB -0.153 18.894 19.000 0.078 0.000 0.804 296 A HN 0.514 nan 8.150 nan 0.000 0.453 297 I N -1.407 119.209 120.570 0.076 0.000 3.194 297 I HA 0.142 4.308 4.170 -0.006 0.000 0.271 297 I C 0.263 176.418 176.117 0.063 0.000 1.150 297 I CA 0.757 62.093 61.300 0.060 0.000 1.440 297 I CB -0.722 37.306 38.000 0.048 0.000 1.276 297 I HN 0.229 nan 8.210 nan 0.000 0.457 298 E N 2.333 122.582 120.200 0.080 0.000 2.873 298 E HA 0.191 4.538 4.350 -0.006 0.000 0.232 298 E C -1.821 174.856 176.600 0.128 0.000 1.123 298 E CA -1.380 55.076 56.400 0.093 0.000 0.809 298 E CB 1.819 31.562 29.700 0.072 0.000 1.366 298 E HN 0.116 nan 8.360 nan 0.000 0.400 299 P HA -0.205 nan 4.420 nan 0.000 0.218 299 P C 1.185 178.649 177.300 0.274 0.000 1.149 299 P CA 0.943 64.183 63.100 0.234 0.000 0.817 299 P CB 0.262 32.124 31.700 0.269 0.000 0.785 300 Y N 1.913 122.188 120.300 -0.043 0.000 2.242 300 Y HA -0.100 4.447 4.550 -0.004 0.000 0.291 300 Y C 2.882 178.736 175.900 -0.078 0.000 1.137 300 Y CA 1.186 59.055 58.100 -0.385 0.000 1.181 300 Y CB -0.836 37.316 38.460 -0.514 0.000 0.989 300 Y HN -0.216 nan 8.280 nan 0.000 0.527 301 R N -0.277 120.211 120.500 -0.021 0.000 2.081 301 R HA -0.189 4.147 4.340 -0.006 0.000 0.235 301 R C 2.182 178.466 176.300 -0.027 0.000 1.131 301 R CA 1.685 57.741 56.100 -0.073 0.000 0.960 301 R CB -0.663 29.636 30.300 -0.002 0.000 0.856 301 R HN 0.418 nan 8.270 nan 0.000 0.436 302 L N 0.528 121.800 121.223 0.081 0.000 2.012 302 L HA -0.148 4.188 4.340 -0.006 0.000 0.210 302 L C 2.058 179.044 176.870 0.194 0.000 1.073 302 L CA 1.791 56.722 54.840 0.151 0.000 0.748 302 L CB -0.824 41.351 42.059 0.192 0.000 0.891 302 L HN 0.280 nan 8.230 nan 0.000 0.431 303 F N -0.361 119.610 119.950 0.036 0.000 2.126 303 F HA -0.224 4.301 4.527 -0.004 0.000 0.299 303 F C 2.019 177.771 175.800 -0.079 0.000 1.096 303 F CA 1.793 59.813 58.000 0.034 0.000 1.255 303 F CB -0.361 38.663 39.000 0.040 0.000 0.997 303 F HN 0.059 nan 8.300 nan 0.000 0.479 304 L N -0.565 120.465 121.223 -0.322 0.000 2.131 304 L HA -0.192 4.144 4.340 -0.006 0.000 0.210 304 L C 2.366 179.041 176.870 -0.324 0.000 1.092 304 L CA 0.761 55.333 54.840 -0.447 0.000 0.759 304 L CB -0.811 41.007 42.059 -0.402 0.000 0.903 304 L HN 0.094 nan 8.230 nan 0.000 0.435 305 V N -0.660 119.115 119.914 -0.232 0.000 2.307 305 V HA -0.257 3.859 4.120 -0.006 0.000 0.245 305 V C 2.215 178.112 176.094 -0.328 0.000 1.045 305 V CA 1.774 63.922 62.300 -0.253 0.000 1.024 305 V CB -0.503 31.154 31.823 -0.276 0.000 0.651 305 V HN 0.210 nan 8.190 nan 0.000 0.449 306 F N 0.928 120.735 119.950 -0.240 0.000 2.269 306 F HA -0.140 4.384 4.527 -0.006 0.000 0.301 306 F C 2.271 177.915 175.800 -0.260 0.000 1.082 306 F CA 1.748 59.622 58.000 -0.210 0.000 1.360 306 F CB -0.647 38.221 39.000 -0.220 0.000 1.041 306 F HN 0.252 nan 8.300 nan 0.000 0.512 307 N N 0.245 118.754 118.700 -0.319 0.000 2.223 307 N HA -0.180 4.556 4.740 -0.006 0.000 0.185 307 N C 1.707 177.115 175.510 -0.170 0.000 1.016 307 N CA 1.380 54.214 53.050 -0.360 0.000 0.863 307 N CB -0.084 38.066 38.487 -0.561 0.000 0.983 307 N HN 0.081 nan 8.380 nan 0.000 0.429 308 E N 0.160 120.273 120.200 -0.144 0.000 2.107 308 E HA -0.038 4.309 4.350 -0.006 0.000 0.191 308 E C 2.065 178.667 176.600 0.004 0.000 0.982 308 E CA 0.439 56.792 56.400 -0.079 0.000 0.809 308 E CB -0.208 29.448 29.700 -0.074 0.000 0.756 308 E HN 0.477 nan 8.360 nan 0.000 0.459 309 L N 0.274 121.540 121.223 0.072 0.000 2.056 309 L HA -0.129 4.208 4.340 -0.006 0.000 0.207 309 L C 2.477 179.514 176.870 0.278 0.000 1.078 309 L CA 0.780 55.786 54.840 0.277 0.000 0.749 309 L CB -0.499 41.729 42.059 0.283 0.000 0.901 309 L HN -0.020 nan 8.230 nan 0.000 0.433 310 V N -0.077 119.943 119.914 0.176 0.000 2.515 310 V HA -0.268 3.849 4.120 -0.006 0.000 0.250 310 V C 2.143 178.271 176.094 0.058 0.000 1.058 310 V CA 1.940 64.319 62.300 0.133 0.000 1.064 310 V CB -0.447 31.401 31.823 0.042 0.000 0.675 310 V HN 0.460 nan 8.190 nan 0.000 0.461 311 D N 0.524 120.926 120.400 0.004 0.000 2.144 311 D HA -0.144 4.493 4.640 -0.006 0.000 0.199 311 D C 2.131 178.399 176.300 -0.053 0.000 0.984 311 D CA 1.432 55.412 54.000 -0.033 0.000 0.834 311 D CB -0.090 40.675 40.800 -0.059 0.000 0.955 311 D HN 0.359 nan 8.370 nan 0.000 0.465 312 A N 0.456 123.225 122.820 -0.086 0.000 1.883 312 A HA -0.248 4.068 4.320 -0.006 0.000 0.217 312 A C 2.194 179.711 177.584 -0.111 0.000 1.186 312 A CA 2.007 53.906 52.037 -0.231 0.000 0.624 312 A CB -0.886 17.748 19.000 -0.610 0.000 0.822 312 A HN 0.461 nan 8.150 nan 0.000 0.444 313 E N -0.245 119.980 120.200 0.042 0.000 2.072 313 E HA -0.073 4.273 4.350 -0.006 0.000 0.191 313 E C 2.105 178.726 176.600 0.034 0.000 0.985 313 E CA 1.006 57.460 56.400 0.089 0.000 0.801 313 E CB -0.295 29.499 29.700 0.158 0.000 0.750 313 E HN 0.518 nan 8.360 nan 0.000 0.452 314 A N 1.224 124.054 122.820 0.017 0.000 1.908 314 A HA -0.175 4.141 4.320 -0.006 0.000 0.218 314 A C 2.163 179.738 177.584 -0.015 0.000 1.181 314 A CA 1.630 53.667 52.037 0.000 0.000 0.627 314 A CB -0.485 18.510 19.000 -0.009 0.000 0.818 314 A HN 0.181 nan 8.150 nan 0.000 0.445 315 R N -1.291 119.186 120.500 -0.037 0.000 2.323 315 R HA 0.176 4.513 4.340 -0.006 0.000 0.198 315 R C 1.100 177.375 176.300 -0.042 0.000 0.988 315 R CA 0.562 56.632 56.100 -0.049 0.000 1.041 315 R CB -0.244 30.009 30.300 -0.078 0.000 0.926 315 R HN 0.736 nan 8.270 nan 0.000 0.476 316 G N 0.857 109.642 108.800 -0.025 0.000 2.246 316 G HA2 -0.241 3.716 3.960 -0.006 0.000 0.273 316 G HA3 -0.241 3.716 3.960 -0.006 0.000 0.273 316 G C 0.028 174.918 174.900 -0.017 0.000 1.055 316 G CA -0.002 45.093 45.100 -0.007 0.000 0.851 316 G HN 0.140 nan 8.290 nan 0.000 0.500 317 V N 0.526 120.409 119.914 -0.052 0.000 2.585 317 V HA 0.340 4.456 4.120 -0.006 0.000 0.296 317 V C 0.954 177.065 176.094 0.029 0.000 1.035 317 V CA 0.627 62.886 62.300 -0.069 0.000 1.084 317 V CB 0.919 32.600 31.823 -0.236 0.000 0.953 317 V HN 0.740 nan 8.190 nan 0.000 0.483 318 K N 3.276 123.707 120.400 0.051 0.000 2.144 318 K HA 0.645 4.962 4.320 -0.006 0.000 0.270 318 K C 0.853 177.555 176.600 0.171 0.000 1.005 318 K CA 0.114 56.463 56.287 0.102 0.000 0.932 318 K CB 0.577 33.124 32.500 0.079 0.000 1.021 318 K HN 0.982 nan 8.250 nan 0.000 0.462 319 G N 1.312 110.248 108.800 0.227 0.000 2.283 319 G HA2 -0.295 3.662 3.960 -0.006 0.000 0.280 319 G HA3 -0.295 3.662 3.960 -0.006 0.000 0.280 319 G C -0.769 174.375 174.900 0.407 0.000 1.029 319 G CA 0.327 45.635 45.100 0.347 0.000 0.840 319 G HN 0.626 nan 8.290 nan 0.000 0.505 320 F N 1.854 121.815 119.950 0.018 0.000 2.334 320 F HA 0.614 5.137 4.527 -0.006 0.000 0.365 320 F C 0.226 175.875 175.800 -0.252 0.000 1.124 320 F CA -1.801 56.176 58.000 -0.038 0.000 1.166 320 F CB 0.363 39.337 39.000 -0.044 0.000 1.355 320 F HN 0.198 nan 8.300 nan 0.000 0.532 321 H N 4.922 123.840 119.070 -0.253 0.000 2.380 321 H HA 0.345 4.898 4.556 -0.006 0.000 0.231 321 H C -2.410 172.708 175.328 -0.350 0.000 1.415 321 H CA -1.953 53.928 56.048 -0.278 0.000 1.433 321 H CB -0.035 29.675 29.762 -0.086 0.000 1.544 321 H HN 0.401 nan 8.280 nan 0.000 0.503 322 P HA 0.233 nan 4.420 nan 0.000 0.269 322 P C -0.211 176.797 177.300 -0.488 0.000 1.209 322 P CA -0.415 62.390 63.100 -0.492 0.000 0.776 322 P CB 0.929 32.304 31.700 -0.541 0.000 0.876 323 A N 2.366 124.941 122.820 -0.409 0.000 2.331 323 A HA 0.378 4.694 4.320 -0.006 0.000 0.283 323 A C -0.628 176.770 177.584 -0.309 0.000 1.142 323 A CA -0.285 51.593 52.037 -0.265 0.000 0.812 323 A CB -0.246 18.690 19.000 -0.107 0.000 1.074 323 A HN 0.659 nan 8.150 nan 0.000 0.497 324 H N 0.964 120.102 119.070 0.115 0.000 2.511 324 H HA 0.619 5.172 4.556 -0.006 0.000 0.328 324 H C -0.561 174.918 175.328 0.252 0.000 1.044 324 H CA -0.108 56.114 56.048 0.290 0.000 1.212 324 H CB 1.493 31.467 29.762 0.353 0.000 1.428 324 H HN 0.670 nan 8.280 nan 0.000 0.483 325 M N 2.936 122.778 119.600 0.404 0.000 2.433 325 M HA 0.401 4.877 4.480 -0.006 0.000 0.290 325 M C -0.974 175.481 176.300 0.258 0.000 1.173 325 M CA -0.386 55.071 55.300 0.261 0.000 0.905 325 M CB 2.715 35.435 32.600 0.200 0.000 1.692 325 M HN 0.392 nan 8.290 nan 0.000 0.462 326 I N 1.628 122.269 120.570 0.119 0.000 2.365 326 I HA 0.252 4.419 4.170 -0.006 0.000 0.291 326 I C -0.531 175.508 176.117 -0.129 0.000 1.004 326 I CA -0.054 61.295 61.300 0.082 0.000 1.311 326 I CB 0.879 38.900 38.000 0.034 0.000 1.401 326 I HN 0.599 nan 8.210 nan 0.000 0.491 327 D N 7.191 127.535 120.400 -0.093 0.000 2.408 327 D HA 0.351 4.988 4.640 -0.006 0.000 0.261 327 D C -0.890 175.388 176.300 -0.036 0.000 1.190 327 D CA -0.227 53.711 54.000 -0.103 0.000 0.910 327 D CB 0.696 41.365 40.800 -0.219 0.000 1.097 327 D HN 0.489 nan 8.370 nan 0.000 0.522 328 Q N 1.341 121.036 119.800 -0.174 0.000 2.495 328 Q HA 0.577 4.913 4.340 -0.006 0.000 0.287 328 Q C -1.101 174.540 176.000 -0.599 0.000 1.078 328 Q CA -0.910 54.756 55.803 -0.228 0.000 0.793 328 Q CB 2.356 31.003 28.738 -0.152 0.000 1.459 328 Q HN 0.264 nan 8.270 nan 0.000 0.422 329 F N 0.178 119.921 119.950 -0.346 0.000 2.540 329 F HA 0.400 4.923 4.527 -0.006 0.000 0.317 329 F C -0.670 174.800 175.800 -0.549 0.000 1.104 329 F CA -0.642 57.161 58.000 -0.328 0.000 0.913 329 F CB 1.749 40.713 39.000 -0.059 0.000 1.170 329 F HN 0.486 nan 8.300 nan 0.000 0.450 330 H N 2.256 121.471 119.070 0.241 0.000 2.718 330 H HA 0.350 4.902 4.556 -0.006 0.000 0.295 330 H C 0.011 175.447 175.328 0.179 0.000 1.051 330 H CA -0.608 55.539 56.048 0.165 0.000 1.260 330 H CB 0.545 30.362 29.762 0.092 0.000 1.403 330 H HN 0.427 nan 8.280 nan 0.000 0.488 331 N N 1.797 120.637 118.700 0.233 0.000 2.409 331 N HA -0.045 4.691 4.740 -0.006 0.000 0.174 331 N C 1.001 176.643 175.510 0.220 0.000 1.037 331 N CA 0.702 53.886 53.050 0.223 0.000 0.898 331 N CB 0.901 39.511 38.487 0.206 0.000 1.010 331 N HN 0.482 nan 8.380 nan 0.000 0.445 332 V N -2.123 117.901 119.914 0.183 0.000 3.078 332 V HA 0.459 4.575 4.120 -0.006 0.000 0.344 332 V C 0.000 176.163 176.094 0.115 0.000 1.409 332 V CA -0.274 62.106 62.300 0.133 0.000 1.146 332 V CB -0.237 31.643 31.823 0.096 0.000 1.126 332 V HN 0.159 nan 8.190 nan 0.000 0.513 333 T N -3.800 110.837 114.554 0.137 0.000 2.816 333 T HA 0.441 4.788 4.350 -0.006 0.000 0.299 333 T C -1.230 173.527 174.700 0.095 0.000 1.230 333 T CA -0.327 61.835 62.100 0.102 0.000 1.007 333 T CB 2.039 70.959 68.868 0.087 0.000 1.289 333 T HN 0.161 nan 8.240 nan 0.000 0.508 334 D N 1.457 121.895 120.400 0.063 0.000 2.346 334 D HA 0.225 4.861 4.640 -0.006 0.000 0.260 334 D C -1.478 174.790 176.300 -0.052 0.000 1.252 334 D CA -1.834 52.199 54.000 0.056 0.000 0.895 334 D CB 1.303 42.166 40.800 0.104 0.000 1.097 334 D HN 0.122 nan 8.370 nan 0.000 0.489 335 P HA -0.170 nan 4.420 nan 0.000 0.216 335 P C 1.653 178.733 177.300 -0.367 0.000 1.154 335 P CA 1.127 64.094 63.100 -0.222 0.000 0.865 335 P CB 0.223 31.922 31.700 -0.002 0.000 0.789 336 I N -0.664 119.755 120.570 -0.251 0.000 2.226 336 I HA -0.234 3.933 4.170 -0.006 0.000 0.245 336 I C 2.255 178.086 176.117 -0.476 0.000 1.100 336 I CA 1.537 62.618 61.300 -0.365 0.000 1.374 336 I CB -0.651 37.101 38.000 -0.413 0.000 1.057 336 I HN 0.038 nan 8.210 nan 0.000 0.413 337 E N 0.353 120.283 120.200 -0.451 0.000 2.072 337 E HA -0.154 4.192 4.350 -0.006 0.000 0.191 337 E C 2.360 178.815 176.600 -0.243 0.000 0.985 337 E CA 1.339 57.535 56.400 -0.340 0.000 0.801 337 E CB -0.068 29.530 29.700 -0.170 0.000 0.750 337 E HN 0.336 nan 8.360 nan 0.000 0.452 338 S N 0.988 116.521 115.700 -0.278 0.000 2.368 338 S HA -0.076 4.391 4.470 -0.006 0.000 0.224 338 S C 2.030 176.478 174.600 -0.253 0.000 1.029 338 S CA 0.688 58.741 58.200 -0.245 0.000 0.988 338 S CB -0.124 62.888 63.200 -0.313 0.000 0.838 338 S HN 0.169 nan 8.310 nan 0.000 0.462 339 L N 0.861 121.852 121.223 -0.387 0.000 2.083 339 L HA -0.102 4.235 4.340 -0.006 0.000 0.209 339 L C 2.143 178.920 176.870 -0.156 0.000 1.083 339 L CA 1.011 55.715 54.840 -0.227 0.000 0.752 339 L CB -0.501 41.414 42.059 -0.241 0.000 0.899 339 L HN 0.317 nan 8.230 nan 0.000 0.433 340 I N -0.057 120.398 120.570 -0.191 0.000 2.142 340 I HA -0.309 3.858 4.170 -0.006 0.000 0.240 340 I C 2.114 178.173 176.117 -0.096 0.000 1.078 340 I CA 1.322 62.533 61.300 -0.147 0.000 1.343 340 I CB -0.322 37.568 38.000 -0.183 0.000 1.046 340 I HN 0.329 nan 8.210 nan 0.000 0.405 341 N N 0.306 118.952 118.700 -0.090 0.000 2.309 341 N HA -0.101 4.636 4.740 -0.006 0.000 0.182 341 N C 1.951 177.440 175.510 -0.036 0.000 1.018 341 N CA 1.013 54.031 53.050 -0.053 0.000 0.876 341 N CB -0.188 38.276 38.487 -0.039 0.000 0.972 341 N HN 0.192 nan 8.380 nan 0.000 0.434 342 S N 0.507 116.188 115.700 -0.030 0.000 2.368 342 S HA 0.003 4.469 4.470 -0.006 0.000 0.224 342 S C 2.065 176.650 174.600 -0.025 0.000 1.029 342 S CA 0.956 59.156 58.200 -0.000 0.000 0.988 342 S CB -0.242 62.983 63.200 0.042 0.000 0.838 342 S HN 0.480 nan 8.310 nan 0.000 0.462 343 A N 2.265 125.064 122.820 -0.034 0.000 1.902 343 A HA -0.171 4.145 4.320 -0.006 0.000 0.217 343 A C 1.849 179.400 177.584 -0.054 0.000 1.181 343 A CA 1.705 53.722 52.037 -0.032 0.000 0.623 343 A CB -0.883 18.102 19.000 -0.025 0.000 0.818 343 A HN 0.625 nan 8.150 nan 0.000 0.443 344 N N -0.613 118.054 118.700 -0.054 0.000 2.084 344 N HA -0.157 4.579 4.740 -0.006 0.000 0.190 344 N C 1.665 177.122 175.510 -0.088 0.000 1.030 344 N CA 1.143 54.156 53.050 -0.063 0.000 0.849 344 N CB -0.141 38.316 38.487 -0.050 0.000 1.012 344 N HN 0.364 nan 8.380 nan 0.000 0.423 345 E N 1.147 121.303 120.200 -0.074 0.000 2.110 345 E HA -0.130 4.217 4.350 -0.006 0.000 0.193 345 E C 2.048 178.560 176.600 -0.147 0.000 0.988 345 E CA 0.725 57.081 56.400 -0.074 0.000 0.804 345 E CB -0.186 29.500 29.700 -0.024 0.000 0.745 345 E HN 0.473 nan 8.360 nan 0.000 0.458 346 I N 0.373 120.824 120.570 -0.199 0.000 2.226 346 I HA -0.253 3.914 4.170 -0.006 0.000 0.245 346 I C 2.575 178.325 176.117 -0.611 0.000 1.100 346 I CA 1.005 62.075 61.300 -0.384 0.000 1.374 346 I CB -0.229 37.561 38.000 -0.351 0.000 1.057 346 I HN -0.008 nan 8.210 nan 0.000 0.413 347 R N 0.209 120.477 120.500 -0.387 0.000 2.115 347 R HA -0.142 4.194 4.340 -0.006 0.000 0.230 347 R C 2.436 178.543 176.300 -0.322 0.000 1.111 347 R CA 0.954 56.827 56.100 -0.378 0.000 0.976 347 R CB -0.268 29.942 30.300 -0.151 0.000 0.870 347 R HN 0.329 nan 8.270 nan 0.000 0.445 348 R N 0.550 120.903 120.500 -0.244 0.000 2.073 348 R HA -0.109 4.228 4.340 -0.006 0.000 0.234 348 R C 2.121 178.312 176.300 -0.181 0.000 1.134 348 R CA 1.591 57.587 56.100 -0.174 0.000 0.952 348 R CB -0.225 30.008 30.300 -0.113 0.000 0.850 348 R HN 0.185 nan 8.270 nan 0.000 0.433 349 A N 0.053 122.741 122.820 -0.219 0.000 1.933 349 A HA -0.220 4.096 4.320 -0.006 0.000 0.218 349 A C 2.008 179.386 177.584 -0.344 0.000 1.175 349 A CA 1.355 53.333 52.037 -0.098 0.000 0.628 349 A CB -0.855 18.136 19.000 -0.014 0.000 0.814 349 A HN 0.629 nan 8.150 nan 0.000 0.444 350 Y N 0.726 120.374 120.300 -1.086 0.000 2.114 350 Y HA -0.086 4.460 4.550 -0.006 0.000 0.284 350 Y C 2.646 178.248 175.900 -0.497 0.000 1.143 350 Y CA 1.269 58.676 58.100 -1.156 0.000 1.135 350 Y CB -0.770 36.662 38.460 -1.714 0.000 0.980 350 Y HN 0.296 nan 8.280 nan 0.000 0.499 351 A N 0.366 122.890 122.820 -0.493 0.000 1.908 351 A HA -0.292 4.024 4.320 -0.006 0.000 0.218 351 A C 2.110 179.547 177.584 -0.246 0.000 1.181 351 A CA 2.171 53.976 52.037 -0.387 0.000 0.627 351 A CB -0.853 18.022 19.000 -0.209 0.000 0.818 351 A HN 0.708 nan 8.150 nan 0.000 0.445 352 Q N -0.768 118.974 119.800 -0.097 0.000 2.124 352 Q HA -0.050 4.286 4.340 -0.006 0.000 0.202 352 Q C 2.372 178.531 176.000 0.264 0.000 0.977 352 Q CA 1.252 57.112 55.803 0.095 0.000 0.850 352 Q CB -0.395 28.446 28.738 0.172 0.000 0.901 352 Q HN 0.693 nan 8.270 nan 0.000 0.429 353 A N 0.900 123.795 122.820 0.124 0.000 1.972 353 A HA -0.136 4.180 4.320 -0.006 0.000 0.219 353 A C 2.006 179.524 177.584 -0.110 0.000 1.169 353 A CA 0.989 52.991 52.037 -0.059 0.000 0.635 353 A CB -0.554 18.325 19.000 -0.202 0.000 0.810 353 A HN 0.297 nan 8.150 nan 0.000 0.446 354 L N -0.742 120.334 121.223 -0.245 0.000 2.275 354 L HA -0.080 4.256 4.340 -0.006 0.000 0.215 354 L C 2.061 178.864 176.870 -0.113 0.000 1.119 354 L CA 0.597 55.294 54.840 -0.239 0.000 0.790 354 L CB -0.361 41.467 42.059 -0.385 0.000 0.919 354 L HN 0.377 nan 8.230 nan 0.000 0.443 355 L N -0.794 120.393 121.223 -0.061 0.000 2.492 355 L HA 0.020 4.356 4.340 -0.006 0.000 0.223 355 L C 0.781 177.665 176.870 0.023 0.000 1.132 355 L CA -0.267 54.559 54.840 -0.024 0.000 0.850 355 L CB -0.109 41.935 42.059 -0.024 0.000 0.966 355 L HN -0.043 nan 8.230 nan 0.000 0.454 356 V N 1.209 121.160 119.914 0.062 0.000 2.540 356 V HA -0.123 3.994 4.120 -0.006 0.000 0.297 356 V C 0.490 176.611 176.094 0.045 0.000 1.024 356 V CA 0.115 62.468 62.300 0.089 0.000 1.105 356 V CB 0.542 32.426 31.823 0.102 0.000 0.938 356 V HN 0.147 nan 8.190 nan 0.000 0.482 357 D N 5.483 125.915 120.400 0.054 0.000 2.416 357 D HA 0.079 4.715 4.640 -0.006 0.000 0.240 357 D C 1.367 177.686 176.300 0.032 0.000 1.250 357 D CA -0.240 53.780 54.000 0.034 0.000 0.967 357 D CB 0.468 41.294 40.800 0.042 0.000 1.059 357 D HN 0.385 nan 8.370 nan 0.000 0.512 358 R N 2.723 123.231 120.500 0.013 0.000 2.152 358 R HA -0.098 4.238 4.340 -0.006 0.000 0.232 358 R C 1.739 178.032 176.300 -0.012 0.000 1.117 358 R CA 0.965 57.068 56.100 0.005 0.000 0.981 358 R CB -0.490 29.807 30.300 -0.005 0.000 0.870 358 R HN 0.443 nan 8.270 nan 0.000 0.451 359 A N 1.543 124.349 122.820 -0.023 0.000 1.855 359 A HA -0.039 4.277 4.320 -0.006 0.000 0.215 359 A C 2.450 179.981 177.584 -0.088 0.000 1.191 359 A CA 1.717 53.725 52.037 -0.048 0.000 0.613 359 A CB -0.613 18.360 19.000 -0.045 0.000 0.829 359 A HN 0.327 nan 8.150 nan 0.000 0.442 360 A N -0.569 122.198 122.820 -0.088 0.000 1.902 360 A HA -0.037 4.279 4.320 -0.006 0.000 0.217 360 A C 2.140 179.609 177.584 -0.191 0.000 1.181 360 A CA 1.758 53.677 52.037 -0.197 0.000 0.623 360 A CB -0.697 18.268 19.000 -0.058 0.000 0.818 360 A HN 0.690 nan 8.150 nan 0.000 0.443 361 L N 0.022 121.260 121.223 0.025 0.000 2.012 361 L HA -0.149 4.188 4.340 -0.006 0.000 0.210 361 L C 2.604 179.500 176.870 0.044 0.000 1.073 361 L CA 2.646 57.557 54.840 0.119 0.000 0.748 361 L CB -0.852 41.264 42.059 0.096 0.000 0.891 361 L HN 0.365 nan 8.230 nan 0.000 0.431 362 S N -0.743 114.946 115.700 -0.018 0.000 2.383 362 S HA -0.142 4.324 4.470 -0.006 0.000 0.229 362 S C 2.030 176.595 174.600 -0.058 0.000 1.030 362 S CA 1.305 59.487 58.200 -0.030 0.000 1.002 362 S CB -0.833 62.343 63.200 -0.040 0.000 0.829 362 S HN 0.677 nan 8.310 nan 0.000 0.467 363 G N -0.605 108.107 108.800 -0.147 0.000 2.402 363 G HA2 -0.134 3.823 3.960 -0.006 0.000 0.216 363 G HA3 -0.134 3.823 3.960 -0.006 0.000 0.216 363 G C 1.127 175.940 174.900 -0.145 0.000 1.162 363 G CA 0.824 45.802 45.100 -0.203 0.000 0.777 363 G HN 0.586 nan 8.290 nan 0.000 0.539 364 Y N 1.010 121.312 120.300 0.002 0.000 2.293 364 Y HA -0.030 4.517 4.550 -0.005 0.000 0.291 364 Y C 3.080 178.981 175.900 0.003 0.000 1.137 364 Y CA 1.033 59.136 58.100 0.004 0.000 1.202 364 Y CB -0.421 38.044 38.460 0.009 0.000 0.990 364 Y HN 0.294 nan 8.280 nan 0.000 0.537 365 Q N -0.426 119.455 119.800 0.135 0.000 2.083 365 Q HA -0.199 4.137 4.340 -0.006 0.000 0.198 365 Q C 2.040 178.069 176.000 0.048 0.000 0.969 365 Q CA 1.455 57.305 55.803 0.077 0.000 0.838 365 Q CB -0.128 28.639 28.738 0.047 0.000 0.900 365 Q HN 0.286 nan 8.270 nan 0.000 0.436 366 E N 1.143 121.360 120.200 0.028 0.000 2.153 366 E HA -0.156 4.190 4.350 -0.006 0.000 0.194 366 E C 0.791 177.405 176.600 0.024 0.000 0.988 366 E CA 1.093 57.501 56.400 0.014 0.000 0.811 366 E CB 0.068 29.765 29.700 -0.006 0.000 0.746 366 E HN 0.233 nan 8.360 nan 0.000 0.466 367 D N -0.264 120.162 120.400 0.042 0.000 2.328 367 D HA 0.029 4.665 4.640 -0.006 0.000 0.221 367 D C -0.389 175.947 176.300 0.060 0.000 1.072 367 D CA 0.134 54.164 54.000 0.051 0.000 0.850 367 D CB -0.308 40.533 40.800 0.068 0.000 0.922 367 D HN 0.214 nan 8.370 nan 0.000 0.516 368 N N 1.382 120.117 118.700 0.059 0.000 2.727 368 N HA -0.189 4.548 4.740 -0.006 0.000 0.249 368 N C -0.647 174.894 175.510 0.051 0.000 1.048 368 N CA 0.443 53.522 53.050 0.048 0.000 0.714 368 N CB -0.670 37.835 38.487 0.030 0.000 0.959 368 N HN 0.094 nan 8.380 nan 0.000 0.544 369 D N -0.029 120.421 120.400 0.084 0.000 2.563 369 D HA 0.446 5.083 4.640 -0.006 0.000 0.222 369 D C 1.118 177.418 176.300 -0.000 0.000 1.145 369 D CA 0.287 54.318 54.000 0.053 0.000 1.001 369 D CB 0.101 40.979 40.800 0.130 0.000 1.049 369 D HN 0.377 nan 8.370 nan 0.000 0.515 370 A N 3.412 126.230 122.820 -0.003 0.000 1.917 370 A HA -0.195 4.122 4.320 -0.006 0.000 0.219 370 A C 2.091 179.645 177.584 -0.050 0.000 1.182 370 A CA 1.064 53.093 52.037 -0.012 0.000 0.633 370 A CB -0.503 18.495 19.000 -0.004 0.000 0.819 370 A HN 0.602 nan 8.150 nan 0.000 0.448 371 L N -1.485 119.692 121.223 -0.075 0.000 2.017 371 L HA -0.156 4.181 4.340 -0.006 0.000 0.208 371 L C 2.442 179.203 176.870 -0.182 0.000 1.073 371 L CA 1.675 56.455 54.840 -0.100 0.000 0.745 371 L CB -0.194 41.813 42.059 -0.087 0.000 0.894 371 L HN 0.278 nan 8.230 nan 0.000 0.432 372 M N -0.750 118.649 119.600 -0.335 0.000 2.319 372 M HA -0.036 4.440 4.480 -0.006 0.000 0.265 372 M C 2.354 178.303 176.300 -0.585 0.000 1.068 372 M CA 1.374 56.279 55.300 -0.660 0.000 1.118 372 M CB -1.346 30.433 32.600 -1.368 0.000 1.395 372 M HN 0.450 nan 8.290 nan 0.000 0.435 373 A N -0.681 121.964 122.820 -0.291 0.000 1.873 373 A HA -0.145 4.171 4.320 -0.006 0.000 0.215 373 A C 2.371 179.963 177.584 0.014 0.000 1.186 373 A CA 2.306 54.336 52.037 -0.011 0.000 0.616 373 A CB -1.136 17.903 19.000 0.066 0.000 0.823 373 A HN 0.412 nan 8.150 nan 0.000 0.442 374 T N -0.999 113.551 114.554 -0.008 0.000 2.867 374 T HA -0.121 4.225 4.350 -0.006 0.000 0.268 374 T C 1.905 176.628 174.700 0.039 0.000 1.057 374 T CA 1.810 63.936 62.100 0.043 0.000 1.136 374 T CB -0.222 68.667 68.868 0.035 0.000 0.874 374 T HN 0.580 nan 8.240 nan 0.000 0.466 375 E N 0.408 120.588 120.200 -0.032 0.000 2.150 375 E HA -0.061 4.285 4.350 -0.006 0.000 0.193 375 E C 2.135 178.740 176.600 0.008 0.000 0.985 375 E CA 1.467 57.846 56.400 -0.036 0.000 0.814 375 E CB -0.606 29.038 29.700 -0.093 0.000 0.752 375 E HN 0.390 nan 8.360 nan 0.000 0.466 376 T N 0.535 115.106 114.554 0.029 0.000 2.867 376 T HA -0.081 4.265 4.350 -0.006 0.000 0.268 376 T C 1.450 176.234 174.700 0.141 0.000 1.057 376 T CA 0.947 63.110 62.100 0.105 0.000 1.136 376 T CB -0.165 68.818 68.868 0.193 0.000 0.874 376 T HN 0.069 nan 8.240 nan 0.000 0.466 377 L N 0.880 122.208 121.223 0.174 0.000 2.072 377 L HA 0.081 4.418 4.340 -0.006 0.000 0.205 377 L C 2.352 179.378 176.870 0.260 0.000 1.079 377 L CA 1.587 56.608 54.840 0.302 0.000 0.752 377 L CB -0.439 41.828 42.059 0.348 0.000 0.906 377 L HN -0.031 nan 8.230 nan 0.000 0.436 378 K N -0.329 120.162 120.400 0.152 0.000 2.148 378 K HA -0.082 4.234 4.320 -0.006 0.000 0.204 378 K C 2.161 178.764 176.600 0.005 0.000 1.050 378 K CA 0.990 57.311 56.287 0.056 0.000 0.942 378 K CB -0.249 32.243 32.500 -0.014 0.000 0.724 378 K HN 0.323 nan 8.250 nan 0.000 0.446 379 R N 0.169 120.679 120.500 0.017 0.000 2.120 379 R HA -0.075 4.261 4.340 -0.006 0.000 0.234 379 R C 2.218 178.503 176.300 -0.026 0.000 1.123 379 R CA 1.244 57.337 56.100 -0.012 0.000 0.975 379 R CB -0.216 30.089 30.300 0.008 0.000 0.866 379 R HN 0.150 nan 8.270 nan 0.000 0.446 380 A N 0.114 122.945 122.820 0.019 0.000 1.878 380 A HA -0.152 4.165 4.320 -0.006 0.000 0.213 380 A C 1.914 179.430 177.584 -0.113 0.000 1.192 380 A CA 0.692 52.740 52.037 0.018 0.000 0.619 380 A CB -0.629 18.479 19.000 0.180 0.000 0.837 380 A HN 0.390 nan 8.150 nan 0.000 0.446 381 Y N 0.961 121.002 120.300 -0.432 0.000 2.224 381 Y HA -0.147 4.399 4.550 -0.006 0.000 0.289 381 Y C 2.301 177.983 175.900 -0.364 0.000 1.146 381 Y CA 1.849 59.524 58.100 -0.709 0.000 1.182 381 Y CB -0.216 37.642 38.460 -1.003 0.000 0.983 381 Y HN 0.231 nan 8.280 nan 0.000 0.524 382 R N -0.274 119.989 120.500 -0.395 0.000 2.235 382 R HA -0.005 4.332 4.340 -0.006 0.000 0.213 382 R C 0.403 176.512 176.300 -0.318 0.000 1.059 382 R CA 0.875 56.740 56.100 -0.391 0.000 0.997 382 R CB -0.525 29.650 30.300 -0.208 0.000 0.884 382 R HN 0.163 nan 8.270 nan 0.000 0.462 383 T N 1.626 116.023 114.554 -0.261 0.000 2.853 383 T HA -0.038 4.308 4.350 -0.006 0.000 0.298 383 T C -0.107 174.464 174.700 -0.216 0.000 0.978 383 T CA -0.044 61.938 62.100 -0.197 0.000 1.152 383 T CB 0.898 69.678 68.868 -0.147 0.000 0.914 383 T HN -0.006 nan 8.240 nan 0.000 0.539 384 D N 3.352 123.646 120.400 -0.176 0.000 2.402 384 D HA 0.103 4.740 4.640 -0.006 0.000 0.235 384 D C 1.145 177.368 176.300 -0.128 0.000 1.226 384 D CA -0.721 53.185 54.000 -0.157 0.000 0.918 384 D CB 0.289 41.013 40.800 -0.127 0.000 1.043 384 D HN 0.343 nan 8.370 nan 0.000 0.506 385 V N 1.577 121.414 119.914 -0.129 0.000 3.646 385 V HA 0.093 4.210 4.120 -0.006 0.000 0.277 385 V C 1.741 177.794 176.094 -0.068 0.000 1.274 385 V CA 0.152 62.389 62.300 -0.104 0.000 1.164 385 V CB -0.074 31.682 31.823 -0.113 0.000 0.926 385 V HN 0.269 nan 8.190 nan 0.000 0.442 386 E N 2.561 122.722 120.200 -0.065 0.000 2.097 386 E HA -0.134 4.212 4.350 -0.006 0.000 0.196 386 E C -0.136 176.465 176.600 0.002 0.000 1.000 386 E CA 2.395 58.772 56.400 -0.038 0.000 0.804 386 E CB -1.479 28.196 29.700 -0.041 0.000 0.740 386 E HN 0.511 nan 8.360 nan 0.000 0.454 387 P HA -0.100 nan 4.420 nan 0.000 0.216 387 P C 1.240 178.670 177.300 0.218 0.000 1.150 387 P CA 1.261 64.430 63.100 0.115 0.000 0.837 387 P CB -0.028 31.740 31.700 0.113 0.000 0.786 388 I N -1.767 118.890 120.570 0.145 0.000 2.252 388 I HA -0.217 3.950 4.170 -0.006 0.000 0.245 388 I C 1.920 178.093 176.117 0.094 0.000 1.102 388 I CA 1.141 62.549 61.300 0.179 0.000 1.385 388 I CB -0.627 37.400 38.000 0.044 0.000 1.064 388 I HN -0.097 nan 8.210 nan 0.000 0.414 389 L N 0.840 122.081 121.223 0.031 0.000 2.017 389 L HA -0.177 4.160 4.340 -0.006 0.000 0.208 389 L C 2.709 179.583 176.870 0.007 0.000 1.073 389 L CA 2.207 57.048 54.840 0.003 0.000 0.745 389 L CB -1.337 40.707 42.059 -0.025 0.000 0.894 389 L HN 0.202 nan 8.230 nan 0.000 0.432 390 A N -0.915 121.913 122.820 0.012 0.000 1.933 390 A HA -0.221 4.095 4.320 -0.006 0.000 0.218 390 A C 2.309 179.879 177.584 -0.023 0.000 1.175 390 A CA 1.692 53.727 52.037 -0.003 0.000 0.628 390 A CB -0.480 18.521 19.000 0.002 0.000 0.814 390 A HN 0.410 nan 8.150 nan 0.000 0.444 391 E N 0.471 120.654 120.200 -0.028 0.000 2.106 391 E HA -0.004 4.343 4.350 -0.006 0.000 0.192 391 E C 1.949 178.503 176.600 -0.077 0.000 0.984 391 E CA 1.513 57.836 56.400 -0.129 0.000 0.806 391 E CB -0.532 28.971 29.700 -0.328 0.000 0.750 391 E HN 0.427 nan 8.360 nan 0.000 0.458 392 A N 0.936 123.745 122.820 -0.018 0.000 1.902 392 A HA -0.184 4.133 4.320 -0.006 0.000 0.217 392 A C 2.257 179.839 177.584 -0.004 0.000 1.181 392 A CA 1.668 53.703 52.037 -0.003 0.000 0.623 392 A CB -0.470 18.539 19.000 0.015 0.000 0.818 392 A HN 0.222 nan 8.150 nan 0.000 0.443 393 R N -1.099 119.397 120.500 -0.007 0.000 2.066 393 R HA -0.095 4.241 4.340 -0.006 0.000 0.232 393 R C 2.556 178.848 176.300 -0.013 0.000 1.131 393 R CA 1.352 57.450 56.100 -0.003 0.000 0.955 393 R CB -0.377 29.919 30.300 -0.006 0.000 0.851 393 R HN 0.563 nan 8.270 nan 0.000 0.432 394 R N 1.351 121.832 120.500 -0.033 0.000 2.094 394 R HA -0.181 4.156 4.340 -0.006 0.000 0.239 394 R C 2.179 178.456 176.300 -0.038 0.000 1.137 394 R CA 1.839 57.913 56.100 -0.044 0.000 0.943 394 R CB -0.106 30.152 30.300 -0.070 0.000 0.850 394 R HN 0.180 nan 8.270 nan 0.000 0.433 395 R N -0.583 119.891 120.500 -0.042 0.000 2.120 395 R HA -0.074 4.262 4.340 -0.006 0.000 0.234 395 R C 1.867 178.165 176.300 -0.004 0.000 1.123 395 R CA 1.794 57.876 56.100 -0.030 0.000 0.975 395 R CB -0.216 30.065 30.300 -0.032 0.000 0.866 395 R HN 0.419 nan 8.270 nan 0.000 0.446 396 T N -3.298 111.261 114.554 0.009 0.000 3.163 396 T HA 0.299 4.645 4.350 -0.006 0.000 0.252 396 T C 1.138 175.857 174.700 0.031 0.000 1.056 396 T CA 0.236 62.355 62.100 0.031 0.000 0.947 396 T CB 0.996 69.897 68.868 0.055 0.000 1.016 396 T HN 0.386 nan 8.240 nan 0.000 0.554 397 G N 0.005 108.813 108.800 0.014 0.000 2.141 397 G HA2 -0.040 3.917 3.960 -0.006 0.000 0.231 397 G HA3 -0.040 3.917 3.960 -0.006 0.000 0.231 397 G C 0.416 175.322 174.900 0.010 0.000 0.984 397 G CA -0.287 44.822 45.100 0.014 0.000 0.660 397 G HN 0.998 nan 8.290 nan 0.000 0.525 398 G N -0.520 108.284 108.800 0.007 0.000 2.568 398 G HA2 0.830 4.787 3.960 -0.006 0.000 0.293 398 G HA3 0.830 4.787 3.960 -0.006 0.000 0.293 398 G C 0.186 175.079 174.900 -0.010 0.000 1.347 398 G CA 0.184 45.286 45.100 0.003 0.000 1.039 398 G HN 1.515 nan 8.290 nan 0.000 0.523 399 A N -1.153 121.662 122.820 -0.009 0.000 2.305 399 A HA 0.554 4.870 4.320 -0.006 0.000 0.322 399 A C 1.170 178.746 177.584 -0.013 0.000 1.187 399 A CA -0.506 51.524 52.037 -0.011 0.000 0.825 399 A CB 1.550 20.549 19.000 -0.003 0.000 1.164 399 A HN 0.662 nan 8.150 nan 0.000 0.498 400 V N 1.409 121.313 119.914 -0.017 0.000 2.332 400 V HA -0.119 3.997 4.120 -0.006 0.000 0.248 400 V C 0.833 176.920 176.094 -0.012 0.000 1.055 400 V CA 2.441 64.730 62.300 -0.018 0.000 1.038 400 V CB -0.310 31.500 31.823 -0.020 0.000 0.651 400 V HN 0.891 nan 8.190 nan 0.000 0.450 401 D N -1.506 118.890 120.400 -0.007 0.000 2.408 401 D HA 0.244 4.880 4.640 -0.006 0.000 0.261 401 D C -1.963 174.340 176.300 0.007 0.000 1.190 401 D CA -2.065 51.934 54.000 -0.002 0.000 0.910 401 D CB 1.953 42.754 40.800 0.001 0.000 1.097 401 D HN 0.058 nan 8.370 nan 0.000 0.522 402 P HA -0.176 nan 4.420 nan 0.000 0.214 402 P C 1.664 178.987 177.300 0.038 0.000 1.163 402 P CA 0.717 63.820 63.100 0.004 0.000 0.889 402 P CB 0.465 32.149 31.700 -0.026 0.000 0.790 403 V N -0.114 119.815 119.914 0.025 0.000 2.343 403 V HA -0.249 3.868 4.120 -0.006 0.000 0.247 403 V C 2.485 178.652 176.094 0.122 0.000 1.051 403 V CA 2.199 64.542 62.300 0.072 0.000 1.036 403 V CB -1.796 30.044 31.823 0.030 0.000 0.654 403 V HN 0.110 nan 8.190 nan 0.000 0.451 404 A N -0.164 122.696 122.820 0.067 0.000 1.902 404 A HA -0.213 4.103 4.320 -0.006 0.000 0.217 404 A C 2.402 180.019 177.584 0.055 0.000 1.181 404 A CA 2.470 54.539 52.037 0.053 0.000 0.623 404 A CB -0.922 18.094 19.000 0.026 0.000 0.818 404 A HN 0.503 nan 8.150 nan 0.000 0.443 405 T N -1.582 113.007 114.554 0.057 0.000 2.821 405 T HA -0.137 4.209 4.350 -0.006 0.000 0.267 405 T C 1.784 176.528 174.700 0.074 0.000 1.046 405 T CA 1.527 63.654 62.100 0.046 0.000 1.139 405 T CB -0.423 68.465 68.868 0.033 0.000 0.871 405 T HN 0.581 nan 8.240 nan 0.000 0.454 406 Y N 2.391 122.681 120.300 -0.016 0.000 2.128 406 Y HA -0.147 4.399 4.550 -0.007 0.000 0.284 406 Y C 2.435 178.353 175.900 0.030 0.000 1.154 406 Y CA 1.304 59.398 58.100 -0.009 0.000 1.149 406 Y CB -0.196 38.247 38.460 -0.027 0.000 0.976 406 Y HN -0.000 nan 8.280 nan 0.000 0.505 407 R N -0.107 120.393 120.500 -0.000 0.000 2.092 407 R HA -0.084 4.253 4.340 -0.006 0.000 0.231 407 R C 2.458 178.706 176.300 -0.086 0.000 1.119 407 R CA 1.018 57.068 56.100 -0.083 0.000 0.970 407 R CB -0.590 29.733 30.300 0.037 0.000 0.864 407 R HN 0.446 nan 8.270 nan 0.000 0.440 408 A N 1.112 123.907 122.820 -0.041 0.000 2.015 408 A HA -0.141 4.176 4.320 -0.006 0.000 0.219 408 A C 2.182 179.739 177.584 -0.045 0.000 1.163 408 A CA 1.650 53.667 52.037 -0.033 0.000 0.646 408 A CB -0.351 18.641 19.000 -0.014 0.000 0.806 408 A HN 0.415 nan 8.150 nan 0.000 0.448 409 S N -1.457 114.205 115.700 -0.062 0.000 2.453 409 S HA 0.281 4.747 4.470 -0.006 0.000 0.231 409 S C 1.574 176.143 174.600 -0.052 0.000 1.005 409 S CA 1.221 59.396 58.200 -0.041 0.000 0.949 409 S CB -0.641 62.550 63.200 -0.014 0.000 0.774 409 S HN 1.928 nan 8.310 nan 0.000 0.510 410 G N 0.348 109.079 108.800 -0.114 0.000 2.160 410 G HA2 -0.385 3.572 3.960 -0.006 0.000 0.251 410 G HA3 -0.385 3.572 3.960 -0.006 0.000 0.251 410 G C 0.226 175.063 174.900 -0.105 0.000 1.008 410 G CA 0.483 45.519 45.100 -0.108 0.000 0.724 410 G HN 0.612 nan 8.290 nan 0.000 0.514 411 Y N 0.878 121.010 120.300 -0.281 0.000 2.114 411 Y HA -0.214 4.332 4.550 -0.006 0.000 0.282 411 Y C 2.807 178.632 175.900 -0.125 0.000 1.165 411 Y CA 2.863 60.847 58.100 -0.193 0.000 1.148 411 Y CB -0.196 38.141 38.460 -0.206 0.000 0.972 411 Y HN 0.336 nan 8.280 nan 0.000 0.504 412 R N 0.920 121.356 120.500 -0.107 0.000 2.083 412 R HA -0.166 4.171 4.340 -0.006 0.000 0.237 412 R C 2.282 178.527 176.300 -0.092 0.000 1.137 412 R CA 1.902 57.987 56.100 -0.025 0.000 0.951 412 R CB -1.295 29.044 30.300 0.066 0.000 0.851 412 R HN 0.425 nan 8.270 nan 0.000 0.434 413 A N 0.865 123.629 122.820 -0.093 0.000 1.933 413 A HA -0.163 4.153 4.320 -0.006 0.000 0.218 413 A C 2.268 179.791 177.584 -0.101 0.000 1.175 413 A CA 1.605 53.598 52.037 -0.074 0.000 0.628 413 A CB -0.655 18.310 19.000 -0.058 0.000 0.814 413 A HN 0.460 nan 8.150 nan 0.000 0.444 414 R N 0.356 120.764 120.500 -0.154 0.000 2.070 414 R HA -0.121 4.215 4.340 -0.006 0.000 0.233 414 R C 2.012 178.196 176.300 -0.194 0.000 1.137 414 R CA 2.357 58.357 56.100 -0.168 0.000 0.945 414 R CB -0.713 29.466 30.300 -0.202 0.000 0.845 414 R HN 0.506 nan 8.270 nan 0.000 0.430 415 V N -1.274 118.452 119.914 -0.312 0.000 2.759 415 V HA 0.049 4.165 4.120 -0.006 0.000 0.256 415 V C 2.327 178.356 176.094 -0.109 0.000 1.080 415 V CA 1.474 63.630 62.300 -0.239 0.000 1.101 415 V CB -0.867 30.764 31.823 -0.321 0.000 0.698 415 V HN 0.400 nan 8.190 nan 0.000 0.477 416 A N 0.681 123.448 122.820 -0.088 0.000 1.969 416 A HA 0.223 4.539 4.320 -0.006 0.000 0.218 416 A C 2.377 179.944 177.584 -0.029 0.000 1.169 416 A CA 1.825 53.840 52.037 -0.036 0.000 0.635 416 A CB -0.732 18.254 19.000 -0.023 0.000 0.810 416 A HN 0.929 nan 8.150 nan 0.000 0.445 417 A N -0.419 122.376 122.820 -0.042 0.000 2.123 417 A HA 0.053 4.369 4.320 -0.006 0.000 0.214 417 A C 1.761 179.330 177.584 -0.025 0.000 1.152 417 A CA 1.096 53.115 52.037 -0.029 0.000 0.728 417 A CB -0.208 18.773 19.000 -0.033 0.000 0.814 417 A HN 0.613 nan 8.150 nan 0.000 0.464 418 E N -0.311 119.868 120.200 -0.035 0.000 2.276 418 E HA 0.034 4.381 4.350 -0.006 0.000 0.193 418 E C 0.150 176.747 176.600 -0.006 0.000 0.983 418 E CA 0.147 56.534 56.400 -0.022 0.000 0.861 418 E CB 0.172 29.851 29.700 -0.034 0.000 0.817 418 E HN 0.442 nan 8.360 nan 0.000 0.485 419 R N 2.477 122.975 120.500 -0.005 0.000 2.338 419 R HA 0.287 4.623 4.340 -0.006 0.000 0.317 419 R C -2.413 173.897 176.300 0.016 0.000 0.968 419 R CA -1.862 54.246 56.100 0.013 0.000 0.849 419 R CB 0.939 31.251 30.300 0.020 0.000 1.128 419 R HN -0.017 nan 8.270 nan 0.000 0.448 420 P HA 0.160 nan 4.420 nan 0.000 0.285 420 P C -0.886 176.430 177.300 0.027 0.000 1.259 420 P CA -0.439 62.674 63.100 0.022 0.000 0.794 420 P CB 1.456 33.169 31.700 0.022 0.000 0.940 421 A N 2.806 125.642 122.820 0.026 0.000 2.401 421 A HA 0.278 4.595 4.320 -0.006 0.000 0.259 421 A C 0.737 178.337 177.584 0.027 0.000 1.103 421 A CA -0.198 51.856 52.037 0.029 0.000 0.789 421 A CB -0.169 18.849 19.000 0.031 0.000 1.035 421 A HN 0.539 nan 8.150 nan 0.000 0.491 422 S N 0.731 116.446 115.700 0.026 0.000 2.562 422 S HA 0.246 4.713 4.470 -0.006 0.000 0.281 422 S C 0.917 175.529 174.600 0.020 0.000 1.333 422 S CA -0.393 57.820 58.200 0.023 0.000 1.052 422 S CB 0.430 63.642 63.200 0.020 0.000 0.884 422 S HN 0.670 nan 8.310 nan 0.000 0.506 423 V N 3.405 123.330 119.914 0.018 0.000 3.643 423 V HA 0.499 4.615 4.120 -0.006 0.000 0.280 423 V C 0.624 176.727 176.094 0.014 0.000 1.351 423 V CA 0.784 63.094 62.300 0.017 0.000 1.073 423 V CB -0.689 31.145 31.823 0.017 0.000 0.863 423 V HN 0.904 nan 8.190 nan 0.000 0.436 424 A N 0.000 122.827 122.820 0.012 0.000 2.254 424 A HA 0.000 4.316 4.320 -0.006 0.000 0.244 424 A CA 0.000 52.043 52.037 0.010 0.000 0.836 424 A CB 0.000 19.007 19.000 0.011 0.000 0.831 424 A HN 0.000 nan 8.150 nan 0.000 0.486