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 2vax_1_D DATA FIRST_RESID 5 DATA SEQUENCE IANRFEASLD AQDIARISLF TLESGVILRD VPVAYKSWGR MNVSRDNCVI DATA SEQUENCE VCHTLTSSAH VTSWWPTLFG QGRAFDTSRY FIICLNYLGS PFGSAGPCSP DATA SEQUENCE DPDAXXQRPY GAKFPRTTIR DDVRIHRQVL DRLGVRQIAA VVGAXMGGMH DATA SEQUENCE TLEWAFFGPE YVRKIVPIAT SCRQSGWCAA WFETQRQCIY DDPKYLDGEY DATA SEQUENCE DVDDQPVRGL ETARKIANLT YKSKPAMDER FHMXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXQPIEAV SSYLRYQAQK FAASFDANCY IAMTLKFDTH DATA SEQUENCE DISRGRAGSI PEALAMITQP ALIICARSDG LYSFDEHVEM GRSIPNSRLC DATA SEQUENCE VVDTNEGHDF FVMEADKVND AVRGFLDQ VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 5 I HA 0.000 nan 4.170 nan 0.000 0.288 5 I C 0.000 176.105 176.117 -0.020 0.000 1.063 5 I CA 0.000 61.285 61.300 -0.024 0.000 1.566 5 I CB 0.000 37.983 38.000 -0.028 0.000 1.214 6 A N 2.895 125.699 122.820 -0.026 0.000 2.407 6 A HA 0.649 4.969 4.320 -0.000 0.000 0.248 6 A C -0.166 177.398 177.584 -0.033 0.000 1.082 6 A CA -0.028 51.990 52.037 -0.031 0.000 0.785 6 A CB 0.335 19.310 19.000 -0.042 0.000 1.020 6 A HN 0.788 nan 8.150 nan 0.000 0.489 7 N N 0.427 119.108 118.700 -0.030 0.000 2.518 7 N HA 0.171 4.911 4.740 -0.000 0.000 0.254 7 N C 0.851 176.310 175.510 -0.085 0.000 0.979 7 N CA -0.678 52.358 53.050 -0.023 0.000 0.930 7 N CB 1.120 39.623 38.487 0.027 0.000 1.152 7 N HN 0.633 nan 8.380 nan 0.000 0.505 8 R N 2.586 122.939 120.500 -0.246 0.000 2.148 8 R HA 0.019 4.359 4.340 -0.000 0.000 0.227 8 R C 0.707 176.807 176.300 -0.334 0.000 1.103 8 R CA 1.205 57.101 56.100 -0.339 0.000 0.983 8 R CB -0.465 29.560 30.300 -0.458 0.000 0.874 8 R HN 0.356 nan 8.270 nan 0.000 0.451 9 F N 1.727 121.642 119.950 -0.058 0.000 2.128 9 F HA -0.035 4.492 4.527 -0.000 0.000 0.295 9 F C 2.713 178.581 175.800 0.114 0.000 1.100 9 F CA 1.458 59.434 58.000 -0.040 0.000 1.260 9 F CB -0.392 38.419 39.000 -0.314 0.000 1.009 9 F HN 0.120 nan 8.300 nan 0.000 0.476 10 E N 0.980 121.318 120.200 0.230 0.000 2.077 10 E HA -0.206 4.144 4.350 -0.000 0.000 0.193 10 E C 2.313 178.978 176.600 0.109 0.000 0.989 10 E CA 1.003 57.525 56.400 0.203 0.000 0.800 10 E CB -0.214 29.559 29.700 0.122 0.000 0.746 10 E HN 0.308 nan 8.360 nan 0.000 0.452 11 A N 0.964 123.810 122.820 0.042 0.000 2.024 11 A HA -0.191 4.129 4.320 -0.000 0.000 0.220 11 A C 2.263 179.845 177.584 -0.002 0.000 1.164 11 A CA 1.903 53.940 52.037 -0.000 0.000 0.643 11 A CB -0.664 18.313 19.000 -0.039 0.000 0.806 11 A HN 0.440 nan 8.150 nan 0.000 0.451 12 S N -1.064 114.650 115.700 0.023 0.000 2.562 12 S HA 0.279 4.749 4.470 -0.000 0.000 0.221 12 S C 0.584 175.174 174.600 -0.016 0.000 0.975 12 S CA -0.267 57.941 58.200 0.013 0.000 0.918 12 S CB -0.551 62.678 63.200 0.047 0.000 0.772 12 S HN 0.382 nan 8.310 nan 0.000 0.531 13 L N 1.890 123.096 121.223 -0.028 0.000 2.439 13 L HA 0.405 4.745 4.340 -0.000 0.000 0.259 13 L C 0.325 177.079 176.870 -0.194 0.000 1.129 13 L CA -1.020 53.724 54.840 -0.161 0.000 0.803 13 L CB 0.316 42.300 42.059 -0.126 0.000 1.161 13 L HN 0.127 nan 8.230 nan 0.000 0.462 14 D N 0.282 120.470 120.400 -0.353 0.000 2.372 14 D HA 0.214 4.854 4.640 -0.000 0.000 0.243 14 D C 0.144 176.392 176.300 -0.087 0.000 1.297 14 D CA -0.159 53.718 54.000 -0.205 0.000 0.958 14 D CB 0.463 41.148 40.800 -0.192 0.000 1.114 14 D HN 0.586 nan 8.370 nan 0.000 0.496 15 A N -0.025 122.780 122.820 -0.025 0.000 2.498 15 A HA 0.360 4.680 4.320 -0.000 0.000 0.239 15 A C 0.252 177.852 177.584 0.027 0.000 1.068 15 A CA 0.140 52.169 52.037 -0.013 0.000 0.766 15 A CB -0.014 18.962 19.000 -0.040 0.000 1.003 15 A HN 0.523 nan 8.150 nan 0.000 0.497 16 Q N 0.851 120.617 119.800 -0.056 0.000 2.590 16 Q HA 0.532 4.872 4.340 -0.000 0.000 0.295 16 Q C -1.735 174.082 176.000 -0.306 0.000 0.973 16 Q CA -1.079 54.605 55.803 -0.198 0.000 0.768 16 Q CB 1.196 29.842 28.738 -0.152 0.000 1.479 16 Q HN 0.588 nan 8.270 nan 0.000 0.419 17 D N 0.605 120.649 120.400 -0.593 0.000 2.277 17 D HA 0.529 5.169 4.640 -0.000 0.000 0.250 17 D C -0.321 175.620 176.300 -0.599 0.000 1.032 17 D CA -0.275 53.313 54.000 -0.687 0.000 0.947 17 D CB 1.446 41.592 40.800 -1.090 0.000 1.159 17 D HN 0.369 nan 8.370 nan 0.000 0.460 18 I N 0.987 121.396 120.570 -0.269 0.000 2.478 18 I HA 0.339 4.509 4.170 -0.000 0.000 0.287 18 I C -0.121 176.066 176.117 0.116 0.000 1.042 18 I CA -0.687 60.588 61.300 -0.042 0.000 1.067 18 I CB 1.398 39.393 38.000 -0.009 0.000 1.233 18 I HN 0.274 nan 8.210 nan 0.000 0.431 19 A N 7.836 130.813 122.820 0.262 0.000 2.304 19 A HA 0.792 5.112 4.320 -0.000 0.000 0.301 19 A C -0.125 177.544 177.584 0.142 0.000 1.132 19 A CA -0.679 51.490 52.037 0.220 0.000 0.819 19 A CB 0.827 19.965 19.000 0.231 0.000 1.094 19 A HN 0.650 nan 8.150 nan 0.000 0.492 20 R N 2.321 122.889 120.500 0.112 0.000 2.360 20 R HA 0.401 4.741 4.340 -0.000 0.000 0.318 20 R C -1.241 175.118 176.300 0.098 0.000 0.950 20 R CA -0.513 55.646 56.100 0.099 0.000 0.837 20 R CB 0.981 31.331 30.300 0.083 0.000 1.165 20 R HN 0.543 nan 8.270 nan 0.000 0.458 21 I N 2.903 123.537 120.570 0.107 0.000 2.321 21 I HA 0.051 4.221 4.170 -0.000 0.000 0.291 21 I C 1.710 177.904 176.117 0.128 0.000 0.998 21 I CA -0.110 61.261 61.300 0.119 0.000 1.227 21 I CB 1.443 39.520 38.000 0.127 0.000 1.368 21 I HN 0.625 nan 8.210 nan 0.000 0.466 22 S N 6.923 122.691 115.700 0.112 0.000 2.406 22 S HA 0.115 4.585 4.470 -0.000 0.000 0.228 22 S C 0.592 175.261 174.600 0.115 0.000 1.020 22 S CA 0.445 58.705 58.200 0.101 0.000 0.965 22 S CB 0.048 63.293 63.200 0.075 0.000 0.798 22 S HN 0.563 nan 8.310 nan 0.000 0.488 23 L N 0.352 121.655 121.223 0.133 0.000 2.464 23 L HA 0.636 4.976 4.340 -0.000 0.000 0.266 23 L C -1.559 175.439 176.870 0.214 0.000 0.965 23 L CA -0.716 54.206 54.840 0.136 0.000 0.833 23 L CB 2.342 44.446 42.059 0.075 0.000 1.296 23 L HN 0.251 nan 8.230 nan 0.000 0.405 24 F N 1.161 121.134 119.950 0.038 0.000 2.557 24 F HA 0.470 4.997 4.527 -0.000 0.000 0.316 24 F C -0.337 175.466 175.800 0.005 0.000 1.141 24 F CA -0.204 57.812 58.000 0.028 0.000 0.922 24 F CB 2.113 41.139 39.000 0.043 0.000 1.194 24 F HN 0.264 nan 8.300 nan 0.000 0.443 25 T N 7.113 121.211 114.554 -0.759 0.000 2.738 25 T HA 0.420 4.770 4.350 -0.000 0.000 0.298 25 T C 0.258 174.577 174.700 -0.635 0.000 0.962 25 T CA -0.397 61.397 62.100 -0.511 0.000 0.972 25 T CB 0.286 68.945 68.868 -0.349 0.000 0.928 25 T HN 0.393 nan 8.240 nan 0.000 0.474 26 L N 3.053 124.117 121.223 -0.266 0.000 2.479 26 L HA 0.127 4.467 4.340 -0.000 0.000 0.270 26 L C 2.147 178.931 176.870 -0.142 0.000 1.236 26 L CA -0.167 54.608 54.840 -0.108 0.000 0.823 26 L CB 0.402 42.436 42.059 -0.042 0.000 1.098 26 L HN 0.764 nan 8.230 nan 0.000 0.500 27 E N -0.191 119.957 120.200 -0.088 0.000 2.418 27 E HA -0.147 4.203 4.350 -0.000 0.000 0.197 27 E C 1.592 178.142 176.600 -0.082 0.000 1.026 27 E CA 0.948 57.292 56.400 -0.093 0.000 0.862 27 E CB 0.059 29.711 29.700 -0.079 0.000 0.799 27 E HN 0.726 nan 8.360 nan 0.000 0.518 28 S N -0.020 115.634 115.700 -0.076 0.000 2.447 28 S HA 0.086 4.556 4.470 -0.000 0.000 0.233 28 S C 1.831 176.387 174.600 -0.072 0.000 1.006 28 S CA 0.645 58.803 58.200 -0.069 0.000 0.957 28 S CB -0.213 62.946 63.200 -0.068 0.000 0.773 28 S HN 0.647 nan 8.310 nan 0.000 0.507 29 G N -0.002 108.745 108.800 -0.088 0.000 2.194 29 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.236 29 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.236 29 G C 0.074 174.925 174.900 -0.082 0.000 0.987 29 G CA -0.070 44.978 45.100 -0.087 0.000 0.635 29 G HN 0.694 nan 8.290 nan 0.000 0.520 30 V N 1.699 121.564 119.914 -0.082 0.000 2.637 30 V HA 0.426 4.546 4.120 -0.000 0.000 0.296 30 V C 0.953 177.003 176.094 -0.073 0.000 1.046 30 V CA 0.246 62.501 62.300 -0.075 0.000 1.066 30 V CB 1.393 33.159 31.823 -0.094 0.000 0.968 30 V HN 0.314 nan 8.190 nan 0.000 0.483 31 I N 5.567 126.110 120.570 -0.045 0.000 2.339 31 I HA 0.368 4.538 4.170 -0.000 0.000 0.290 31 I C -0.190 175.946 176.117 0.032 0.000 0.994 31 I CA -0.118 61.170 61.300 -0.019 0.000 1.191 31 I CB 1.206 39.197 38.000 -0.015 0.000 1.343 31 I HN 0.387 nan 8.210 nan 0.000 0.458 32 L N 6.974 128.247 121.223 0.084 0.000 2.325 32 L HA 0.566 4.906 4.340 -0.000 0.000 0.279 32 L C 0.025 176.998 176.870 0.171 0.000 1.054 32 L CA -0.607 54.319 54.840 0.144 0.000 0.804 32 L CB 1.040 43.205 42.059 0.178 0.000 1.200 32 L HN 0.556 nan 8.230 nan 0.000 0.436 33 R N 0.792 121.402 120.500 0.183 0.000 2.740 33 R HA 0.268 4.608 4.340 -0.000 0.000 0.282 33 R C -0.912 175.483 176.300 0.159 0.000 0.969 33 R CA -1.043 55.146 56.100 0.148 0.000 0.918 33 R CB 1.370 31.733 30.300 0.105 0.000 1.175 33 R HN 0.568 nan 8.270 nan 0.000 0.464 34 D N 0.949 121.426 120.400 0.129 0.000 2.802 34 D HA -0.141 4.499 4.640 -0.000 0.000 0.229 34 D C -1.156 175.230 176.300 0.144 0.000 1.203 34 D CA 0.544 54.614 54.000 0.116 0.000 0.712 34 D CB -0.245 40.605 40.800 0.084 0.000 0.973 34 D HN 0.152 nan 8.370 nan 0.000 0.407 35 V N 2.838 122.845 119.914 0.156 0.000 2.348 35 V HA 0.411 4.531 4.120 -0.000 0.000 0.270 35 V C -1.562 174.616 176.094 0.139 0.000 1.037 35 V CA -1.301 61.103 62.300 0.174 0.000 0.872 35 V CB 1.336 33.260 31.823 0.167 0.000 1.002 35 V HN 0.247 nan 8.190 nan 0.000 0.464 36 P HA 0.256 nan 4.420 nan 0.000 0.276 36 P C -0.831 176.545 177.300 0.126 0.000 1.230 36 P CA -0.128 63.043 63.100 0.119 0.000 0.776 36 P CB 1.558 33.320 31.700 0.103 0.000 0.888 37 V N 2.958 122.955 119.914 0.139 0.000 2.376 37 V HA 0.498 4.618 4.120 -0.000 0.000 0.287 37 V C 0.516 176.723 176.094 0.189 0.000 1.015 37 V CA -0.885 61.517 62.300 0.170 0.000 0.834 37 V CB 1.173 33.106 31.823 0.184 0.000 1.001 37 V HN 0.706 nan 8.190 nan 0.000 0.428 38 A N 5.512 128.414 122.820 0.137 0.000 2.340 38 A HA 0.891 5.211 4.320 -0.000 0.000 0.268 38 A C -0.705 176.938 177.584 0.098 0.000 1.100 38 A CA -0.126 51.948 52.037 0.062 0.000 0.803 38 A CB 0.518 19.545 19.000 0.044 0.000 1.043 38 A HN 1.304 nan 8.150 nan 0.000 0.488 39 Y N -1.097 119.129 120.300 -0.124 0.000 2.689 39 Y HA 0.792 5.342 4.550 -0.000 0.000 0.333 39 Y C -1.002 174.698 175.900 -0.333 0.000 1.208 39 Y CA -1.460 56.510 58.100 -0.216 0.000 1.055 39 Y CB 1.182 39.528 38.460 -0.191 0.000 1.304 39 Y HN 0.627 nan 8.280 nan 0.000 0.455 40 K N 1.282 121.504 120.400 -0.295 0.000 2.501 40 K HA 0.775 5.095 4.320 -0.000 0.000 0.252 40 K C -1.586 174.541 176.600 -0.789 0.000 0.934 40 K CA -0.203 55.669 56.287 -0.691 0.000 0.797 40 K CB 2.219 34.103 32.500 -1.027 0.000 1.270 40 K HN 1.034 nan 8.250 nan 0.000 0.431 41 S N 2.138 117.315 115.700 -0.872 0.000 2.632 41 S HA 0.747 5.217 4.470 -0.000 0.000 0.289 41 S C -1.151 172.906 174.600 -0.905 0.000 1.115 41 S CA -0.963 56.759 58.200 -0.797 0.000 0.889 41 S CB 1.011 63.917 63.200 -0.490 0.000 1.116 41 S HN 0.532 nan 8.310 nan 0.000 0.486 42 W N 0.094 121.296 121.300 -0.163 0.000 3.022 42 W HA 0.580 5.240 4.660 -0.000 0.000 0.335 42 W C 0.519 177.059 176.519 0.035 0.000 1.133 42 W CA -0.069 57.261 57.345 -0.025 0.000 1.219 42 W CB 1.581 31.064 29.460 0.039 0.000 1.409 42 W HN 1.452 nan 8.180 nan 0.000 0.507 43 G N 1.935 110.922 108.800 0.311 0.000 2.698 43 G HA2 -0.178 3.782 3.960 -0.000 0.000 0.225 43 G HA3 -0.178 3.782 3.960 -0.000 0.000 0.225 43 G C -1.265 173.856 174.900 0.368 0.000 1.345 43 G CA -0.802 44.475 45.100 0.294 0.000 0.871 43 G HN 0.578 nan 8.290 nan 0.000 0.540 44 R N -0.833 119.863 120.500 0.327 0.000 2.673 44 R HA 0.574 4.914 4.340 -0.000 0.000 0.281 44 R C 0.425 176.823 176.300 0.163 0.000 0.991 44 R CA -1.013 55.229 56.100 0.237 0.000 0.896 44 R CB 1.201 31.568 30.300 0.110 0.000 1.201 44 R HN 0.640 nan 8.270 nan 0.000 0.457 45 M N 3.360 122.906 119.600 -0.090 0.000 2.245 45 M HA 0.015 4.495 4.480 -0.000 0.000 0.344 45 M C 0.468 176.731 176.300 -0.061 0.000 1.170 45 M CA 0.017 55.220 55.300 -0.162 0.000 1.135 45 M CB 0.471 32.814 32.600 -0.428 0.000 1.574 45 M HN 0.641 nan 8.290 nan 0.000 0.452 46 N N 2.300 120.987 118.700 -0.022 0.000 2.322 46 N HA 0.093 4.833 4.740 -0.000 0.000 0.270 46 N C 0.468 175.956 175.510 -0.036 0.000 1.286 46 N CA -0.621 52.417 53.050 -0.020 0.000 0.948 46 N CB 0.043 38.525 38.487 -0.008 0.000 1.164 46 N HN 0.418 nan 8.380 nan 0.000 0.551 47 V N -0.673 119.225 119.914 -0.026 0.000 2.427 47 V HA -0.152 3.968 4.120 -0.000 0.000 0.248 47 V C 2.259 178.338 176.094 -0.025 0.000 1.051 47 V CA 1.941 64.225 62.300 -0.027 0.000 1.048 47 V CB -0.944 30.868 31.823 -0.019 0.000 0.666 47 V HN 0.752 nan 8.190 nan 0.000 0.456 48 S N -0.957 114.732 115.700 -0.017 0.000 2.522 48 S HA 0.007 4.477 4.470 -0.000 0.000 0.227 48 S C 0.861 175.454 174.600 -0.012 0.000 0.986 48 S CA -0.007 58.187 58.200 -0.010 0.000 0.929 48 S CB -0.257 62.941 63.200 -0.003 0.000 0.769 48 S HN 0.615 nan 8.310 nan 0.000 0.529 49 R N 1.338 121.822 120.500 -0.027 0.000 3.251 49 R HA -0.160 4.180 4.340 -0.000 0.000 0.249 49 R C -0.792 175.503 176.300 -0.009 0.000 0.949 49 R CA 0.988 57.062 56.100 -0.043 0.000 0.645 49 R CB -2.266 27.994 30.300 -0.066 0.000 1.065 49 R HN 0.519 nan 8.270 nan 0.000 0.452 50 D N -0.771 119.636 120.400 0.013 0.000 2.556 50 D HA -0.027 4.613 4.640 -0.000 0.000 0.237 50 D C 0.393 176.727 176.300 0.056 0.000 1.296 50 D CA -0.358 53.656 54.000 0.023 0.000 0.807 50 D CB -0.148 40.664 40.800 0.019 0.000 1.084 50 D HN 0.351 nan 8.370 nan 0.000 0.510 51 N N 0.316 119.078 118.700 0.103 0.000 2.321 51 N HA 0.054 4.794 4.740 -0.000 0.000 0.242 51 N C -0.446 175.232 175.510 0.280 0.000 1.141 51 N CA -0.537 52.645 53.050 0.220 0.000 0.864 51 N CB -0.667 37.933 38.487 0.188 0.000 1.100 51 N HN 0.141 nan 8.380 nan 0.000 0.510 52 C N 1.146 120.545 119.300 0.165 0.000 2.499 52 C HA 0.523 4.983 4.460 -0.000 0.000 0.386 52 C C 0.064 175.026 174.990 -0.047 0.000 1.293 52 C CA -0.287 58.830 59.018 0.165 0.000 1.884 52 C CB -0.622 27.215 27.740 0.162 0.000 2.509 52 C HN 0.241 nan 8.230 nan 0.000 0.566 53 V N 8.628 128.466 119.914 -0.127 0.000 2.384 53 V HA 0.409 4.529 4.120 -0.000 0.000 0.287 53 V C 0.142 176.048 176.094 -0.314 0.000 1.020 53 V CA -0.233 61.897 62.300 -0.283 0.000 0.850 53 V CB 1.406 32.990 31.823 -0.399 0.000 0.987 53 V HN 0.748 nan 8.190 nan 0.000 0.436 54 I N 5.267 125.630 120.570 -0.346 0.000 2.331 54 I HA 0.401 4.571 4.170 -0.000 0.000 0.292 54 I C -0.399 175.543 176.117 -0.292 0.000 0.998 54 I CA -0.566 60.512 61.300 -0.370 0.000 1.267 54 I CB 1.713 39.353 38.000 -0.600 0.000 1.386 54 I HN 0.268 nan 8.210 nan 0.000 0.476 55 V N 5.839 125.615 119.914 -0.230 0.000 2.370 55 V HA 0.252 4.372 4.120 -0.000 0.000 0.283 55 V C -0.226 175.891 176.094 0.037 0.000 1.023 55 V CA -0.612 61.617 62.300 -0.117 0.000 0.857 55 V CB 1.351 33.023 31.823 -0.251 0.000 0.985 55 V HN 0.804 nan 8.190 nan 0.000 0.443 56 C N 5.432 124.808 119.300 0.128 0.000 2.325 56 C HA 0.547 5.007 4.460 -0.000 0.000 0.347 56 C C 0.680 175.788 174.990 0.197 0.000 1.263 56 C CA -0.827 58.289 59.018 0.162 0.000 1.806 56 C CB -0.940 26.972 27.740 0.285 0.000 2.405 56 C HN 1.065 nan 8.230 nan 0.000 0.537 57 H N 0.801 119.919 119.070 0.080 0.000 2.548 57 H HA 0.574 5.130 4.556 -0.000 0.000 0.366 57 H C 0.580 175.962 175.328 0.090 0.000 1.433 57 H CA -0.147 55.998 56.048 0.162 0.000 1.443 57 H CB 0.077 29.931 29.762 0.154 0.000 1.594 57 H HN 0.588 nan 8.280 nan 0.000 0.608 58 T N -1.445 113.120 114.554 0.018 0.000 2.847 58 T HA 0.105 4.455 4.350 -0.000 0.000 0.279 58 T C 1.383 176.191 174.700 0.179 0.000 0.984 58 T CA -0.399 61.663 62.100 -0.064 0.000 0.988 58 T CB 0.895 69.551 68.868 -0.352 0.000 1.040 58 T HN 0.654 nan 8.240 nan 0.000 0.528 59 L N 1.235 122.528 121.223 0.116 0.000 2.054 59 L HA -0.140 4.200 4.340 -0.000 0.000 0.220 59 L C 2.242 179.248 176.870 0.225 0.000 1.081 59 L CA 2.927 57.832 54.840 0.108 0.000 0.780 59 L CB -1.120 40.986 42.059 0.078 0.000 0.893 59 L HN 1.083 nan 8.230 nan 0.000 0.438 60 T N -4.307 110.369 114.554 0.203 0.000 3.040 60 T HA 0.284 4.634 4.350 -0.000 0.000 0.266 60 T C 0.694 175.680 174.700 0.478 0.000 1.005 60 T CA 0.136 62.427 62.100 0.319 0.000 0.906 60 T CB -0.541 68.378 68.868 0.086 0.000 1.082 60 T HN 0.531 nan 8.240 nan 0.000 0.531 61 S N 1.773 117.594 115.700 0.201 0.000 2.681 61 S HA 0.660 5.130 4.470 -0.000 0.000 0.270 61 S C 0.533 174.997 174.600 -0.226 0.000 1.209 61 S CA -0.202 57.971 58.200 -0.045 0.000 0.988 61 S CB 1.265 64.263 63.200 -0.336 0.000 1.006 61 S HN 0.635 nan 8.310 nan 0.000 0.558 62 S N 0.361 115.760 115.700 -0.501 0.000 2.666 62 S HA 0.647 5.117 4.470 -0.000 0.000 0.279 62 S C 1.290 175.604 174.600 -0.476 0.000 1.149 62 S CA -0.421 57.447 58.200 -0.554 0.000 1.020 62 S CB 0.154 62.999 63.200 -0.591 0.000 1.127 62 S HN 1.389 nan 8.310 nan 0.000 0.537 63 A N -0.633 122.021 122.820 -0.277 0.000 2.172 63 A HA 0.079 4.399 4.320 -0.000 0.000 0.216 63 A C 0.547 178.097 177.584 -0.056 0.000 1.154 63 A CA 0.718 52.650 52.037 -0.175 0.000 0.701 63 A CB -1.156 17.723 19.000 -0.203 0.000 0.789 63 A HN 0.830 nan 8.150 nan 0.000 0.465 64 H N -0.532 118.566 119.070 0.047 0.000 2.923 64 H HA 0.312 4.868 4.556 -0.000 0.000 0.251 64 H C 1.116 176.486 175.328 0.070 0.000 1.741 64 H CA -0.110 56.017 56.048 0.132 0.000 1.387 64 H CB 0.234 30.013 29.762 0.028 0.000 1.740 64 H HN 0.050 nan 8.280 nan 0.000 0.544 65 V N 1.432 121.394 119.914 0.079 0.000 2.594 65 V HA -0.256 3.864 4.120 -0.000 0.000 0.253 65 V C 2.231 177.962 176.094 -0.606 0.000 1.069 65 V CA 2.229 64.260 62.300 -0.448 0.000 1.082 65 V CB -0.560 31.151 31.823 -0.186 0.000 0.680 65 V HN 0.839 nan 8.190 nan 0.000 0.469 66 T N -1.176 113.069 114.554 -0.515 0.000 2.897 66 T HA -0.214 4.136 4.350 -0.000 0.000 0.271 66 T C 1.878 176.458 174.700 -0.198 0.000 1.084 66 T CA 1.669 63.460 62.100 -0.515 0.000 1.123 66 T CB -0.526 68.012 68.868 -0.551 0.000 0.865 66 T HN 0.641 nan 8.240 nan 0.000 0.496 67 S N 0.413 116.045 115.700 -0.113 0.000 2.496 67 S HA 0.022 4.492 4.470 -0.000 0.000 0.224 67 S C 1.774 176.467 174.600 0.154 0.000 0.996 67 S CA 0.188 58.416 58.200 0.047 0.000 0.927 67 S CB -0.678 62.588 63.200 0.110 0.000 0.774 67 S HN 0.913 nan 8.310 nan 0.000 0.524 68 W N -2.314 119.043 121.300 0.094 0.000 2.773 68 W HA 0.486 5.146 4.660 -0.000 0.000 0.297 68 W C -0.203 176.441 176.519 0.208 0.000 1.050 68 W CA -0.580 56.812 57.345 0.078 0.000 1.467 68 W CB -0.290 29.155 29.460 -0.025 0.000 0.977 68 W HN 0.278 nan 8.180 nan 0.000 0.573 69 W N 3.857 124.966 121.300 -0.318 0.000 2.159 69 W HA 0.327 4.987 4.660 -0.000 0.000 0.375 69 W C -1.547 174.957 176.519 -0.025 0.000 0.794 69 W CA -2.964 54.277 57.345 -0.173 0.000 2.716 69 W CB -0.436 28.816 29.460 -0.347 0.000 1.583 69 W HN -0.209 nan 8.180 nan 0.000 0.702 70 P HA -0.156 nan 4.420 nan 0.000 0.217 70 P C 1.627 179.000 177.300 0.121 0.000 1.150 70 P CA 2.285 65.446 63.100 0.101 0.000 0.832 70 P CB -0.257 31.470 31.700 0.045 0.000 0.787 71 T N -3.652 110.937 114.554 0.057 0.000 3.160 71 T HA 0.038 4.388 4.350 -0.000 0.000 0.257 71 T C 1.563 176.179 174.700 -0.140 0.000 1.147 71 T CA 0.296 62.383 62.100 -0.022 0.000 1.064 71 T CB -0.954 67.892 68.868 -0.036 0.000 0.949 71 T HN -0.116 nan 8.240 nan 0.000 0.526 72 L N -0.296 120.787 121.223 -0.233 0.000 2.492 72 L HA 0.424 4.764 4.340 -0.000 0.000 0.223 72 L C 0.028 176.531 176.870 -0.612 0.000 1.132 72 L CA 0.506 54.973 54.840 -0.621 0.000 0.850 72 L CB -0.371 41.014 42.059 -1.123 0.000 0.966 72 L HN 0.266 nan 8.230 nan 0.000 0.454 73 F N -0.524 119.303 119.950 -0.205 0.000 2.404 73 F HA 0.616 5.143 4.527 -0.000 0.000 0.339 73 F C 0.958 176.695 175.800 -0.105 0.000 1.105 73 F CA -0.183 57.731 58.000 -0.143 0.000 1.087 73 F CB 1.199 40.058 39.000 -0.235 0.000 1.143 73 F HN -0.039 nan 8.300 nan 0.000 0.491 74 G N 2.108 110.962 108.800 0.090 0.000 2.347 74 G HA2 0.074 4.034 3.960 -0.000 0.000 0.477 74 G HA3 0.074 4.034 3.960 -0.000 0.000 0.477 74 G C -1.865 173.049 174.900 0.024 0.000 1.349 74 G CA -1.185 43.953 45.100 0.064 0.000 1.000 74 G HN 0.630 nan 8.290 nan 0.000 0.605 75 Q N 0.585 120.397 119.800 0.020 0.000 2.352 75 Q HA 0.447 4.787 4.340 -0.000 0.000 0.260 75 Q C 1.441 177.430 176.000 -0.019 0.000 0.976 75 Q CA 1.403 57.208 55.803 0.003 0.000 0.881 75 Q CB 0.624 29.364 28.738 0.003 0.000 1.235 75 Q HN 2.670 nan 8.270 nan 0.000 0.419 76 G N 3.718 112.501 108.800 -0.028 0.000 2.196 76 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.268 76 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.268 76 G C 0.214 175.075 174.900 -0.065 0.000 0.975 76 G CA 0.724 45.800 45.100 -0.040 0.000 0.648 76 G HN 0.603 nan 8.290 nan 0.000 0.538 77 R N -0.451 120.000 120.500 -0.082 0.000 2.527 77 R HA 0.760 5.100 4.340 -0.000 0.000 0.243 77 R C 1.800 177.977 176.300 -0.206 0.000 1.206 77 R CA 0.017 56.021 56.100 -0.160 0.000 1.134 77 R CB -0.241 29.952 30.300 -0.179 0.000 1.347 77 R HN 0.371 nan 8.270 nan 0.000 0.580 78 A N 0.698 123.276 122.820 -0.403 0.000 1.873 78 A HA -0.052 4.268 4.320 -0.000 0.000 0.215 78 A C 0.431 177.766 177.584 -0.415 0.000 1.186 78 A CA 1.209 52.938 52.037 -0.514 0.000 0.616 78 A CB -0.336 18.124 19.000 -0.900 0.000 0.823 78 A HN 0.405 nan 8.150 nan 0.000 0.442 79 F N 1.432 121.121 119.950 -0.435 0.000 2.425 79 F HA 0.295 4.822 4.527 -0.000 0.000 0.354 79 F C -0.007 175.676 175.800 -0.196 0.000 1.162 79 F CA -1.974 55.751 58.000 -0.459 0.000 1.250 79 F CB -0.213 38.146 39.000 -1.068 0.000 1.579 79 F HN 0.054 nan 8.300 nan 0.000 0.589 80 D N 1.930 122.458 120.400 0.212 0.000 2.402 80 D HA 0.015 4.655 4.640 -0.000 0.000 0.235 80 D C 1.351 177.767 176.300 0.195 0.000 1.226 80 D CA 0.152 54.248 54.000 0.161 0.000 0.918 80 D CB 0.880 41.742 40.800 0.104 0.000 1.043 80 D HN 0.502 nan 8.370 nan 0.000 0.506 81 T N -0.214 114.447 114.554 0.178 0.000 3.098 81 T HA -0.081 4.269 4.350 -0.000 0.000 0.266 81 T C 1.639 176.416 174.700 0.128 0.000 1.145 81 T CA 0.422 62.642 62.100 0.201 0.000 1.092 81 T CB 0.101 69.109 68.868 0.233 0.000 0.908 81 T HN 0.115 nan 8.240 nan 0.000 0.526 82 S N 1.110 116.846 115.700 0.060 0.000 2.458 82 S HA 0.165 4.635 4.470 -0.000 0.000 0.223 82 S C 2.067 176.630 174.600 -0.061 0.000 1.019 82 S CA 0.117 58.321 58.200 0.006 0.000 0.937 82 S CB 0.039 63.229 63.200 -0.016 0.000 0.788 82 S HN 0.553 nan 8.310 nan 0.000 0.511 83 R N -1.020 119.385 120.500 -0.159 0.000 2.221 83 R HA 0.278 4.618 4.340 -0.000 0.000 0.195 83 R C -0.378 175.693 176.300 -0.381 0.000 0.956 83 R CA 0.406 56.263 56.100 -0.406 0.000 1.064 83 R CB 0.380 30.205 30.300 -0.790 0.000 1.049 83 R HN 0.340 nan 8.270 nan 0.000 0.534 84 Y N -1.005 119.342 120.300 0.078 0.000 2.570 84 Y HA 0.326 4.876 4.550 -0.000 0.000 0.345 84 Y C -0.809 175.201 175.900 0.183 0.000 1.014 84 Y CA -1.526 56.636 58.100 0.104 0.000 1.063 84 Y CB 1.517 40.014 38.460 0.061 0.000 1.272 84 Y HN -0.191 nan 8.280 nan 0.000 0.477 85 F N 4.546 124.628 119.950 0.220 0.000 2.350 85 F HA 0.500 5.027 4.527 -0.000 0.000 0.365 85 F C -1.070 174.802 175.800 0.119 0.000 1.122 85 F CA -1.161 56.925 58.000 0.143 0.000 1.139 85 F CB 0.105 39.151 39.000 0.076 0.000 1.220 85 F HN 0.182 nan 8.300 nan 0.000 0.499 86 I N 8.229 128.650 120.570 -0.249 0.000 2.331 86 I HA 0.386 4.556 4.170 -0.000 0.000 0.292 86 I C -0.257 175.661 176.117 -0.332 0.000 0.998 86 I CA -0.588 60.590 61.300 -0.203 0.000 1.267 86 I CB 1.219 39.252 38.000 0.055 0.000 1.386 86 I HN 0.615 nan 8.210 nan 0.000 0.476 87 I N 6.147 126.500 120.570 -0.361 0.000 2.582 87 I HA 0.452 4.622 4.170 -0.000 0.000 0.292 87 I C -1.256 174.787 176.117 -0.124 0.000 1.066 87 I CA -0.336 60.777 61.300 -0.311 0.000 1.053 87 I CB 2.246 39.981 38.000 -0.442 0.000 1.241 87 I HN 0.696 nan 8.210 nan 0.000 0.421 88 C N 8.152 127.434 119.300 -0.030 0.000 2.369 88 C HA 0.713 5.173 4.460 -0.000 0.000 0.322 88 C C -0.924 174.027 174.990 -0.065 0.000 1.258 88 C CA -0.541 58.477 59.018 0.001 0.000 1.487 88 C CB 0.474 28.309 27.740 0.158 0.000 2.165 88 C HN 0.668 nan 8.230 nan 0.000 0.483 89 L N 5.715 126.840 121.223 -0.163 0.000 2.317 89 L HA 0.501 4.841 4.340 -0.000 0.000 0.281 89 L C 0.534 177.277 176.870 -0.212 0.000 1.024 89 L CA 0.023 54.682 54.840 -0.301 0.000 0.810 89 L CB 0.893 42.455 42.059 -0.828 0.000 1.240 89 L HN 0.713 nan 8.230 nan 0.000 0.427 90 N N 1.527 120.214 118.700 -0.021 0.000 2.520 90 N HA 0.112 4.852 4.740 -0.000 0.000 0.273 90 N C -0.924 174.752 175.510 0.276 0.000 1.155 90 N CA -0.416 52.737 53.050 0.172 0.000 0.967 90 N CB 0.500 39.079 38.487 0.154 0.000 1.092 90 N HN 0.448 nan 8.380 nan 0.000 0.457 91 Y N 2.261 122.804 120.300 0.406 0.000 2.480 91 Y HA 0.053 4.603 4.550 -0.000 0.000 0.338 91 Y C 0.883 176.878 175.900 0.159 0.000 1.220 91 Y CA -0.834 57.389 58.100 0.206 0.000 1.430 91 Y CB 0.635 39.098 38.460 0.005 0.000 1.311 91 Y HN 0.275 nan 8.280 nan 0.000 0.575 92 L N 2.311 123.701 121.223 0.278 0.000 2.514 92 L HA 0.080 4.420 4.340 -0.000 0.000 0.280 92 L C 1.252 178.207 176.870 0.140 0.000 1.223 92 L CA 1.122 56.078 54.840 0.195 0.000 0.864 92 L CB -0.064 42.131 42.059 0.227 0.000 1.118 92 L HN 1.108 nan 8.230 nan 0.000 0.494 93 G N 1.535 110.270 108.800 -0.108 0.000 2.213 93 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.236 93 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.236 93 G C 0.326 175.126 174.900 -0.167 0.000 0.991 93 G CA 0.164 45.142 45.100 -0.204 0.000 0.629 93 G HN 0.658 nan 8.290 nan 0.000 0.517 94 S N 1.209 116.865 115.700 -0.073 0.000 2.610 94 S HA 0.615 5.085 4.470 -0.000 0.000 0.273 94 S C -0.797 173.608 174.600 -0.323 0.000 1.274 94 S CA -0.623 57.535 58.200 -0.069 0.000 1.023 94 S CB 1.541 64.861 63.200 0.200 0.000 0.962 94 S HN 0.102 nan 8.310 nan 0.000 0.523 95 P HA 0.167 nan 4.420 nan 0.000 0.249 95 P C -0.212 176.738 177.300 -0.584 0.000 1.229 95 P CA 0.365 62.968 63.100 -0.828 0.000 0.788 95 P CB -0.136 30.655 31.700 -1.514 0.000 1.072 96 F N 0.043 119.947 119.950 -0.076 0.000 2.837 96 F HA 0.503 5.030 4.527 -0.000 0.000 0.298 96 F C 1.754 177.561 175.800 0.012 0.000 1.161 96 F CA 0.090 58.087 58.000 -0.005 0.000 1.353 96 F CB 0.113 39.117 39.000 0.006 0.000 0.951 96 F HN 0.079 nan 8.300 nan 0.000 0.508 97 G N -0.889 107.984 108.800 0.123 0.000 2.697 97 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.200 97 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.200 97 G C 0.535 175.481 174.900 0.076 0.000 1.106 97 G CA -0.215 44.941 45.100 0.094 0.000 0.748 97 G HN 0.190 nan 8.290 nan 0.000 0.503 98 S N 1.396 117.153 115.700 0.096 0.000 2.589 98 S HA 0.561 5.031 4.470 -0.000 0.000 0.265 98 S C 0.953 175.578 174.600 0.041 0.000 1.342 98 S CA 0.256 58.518 58.200 0.103 0.000 1.005 98 S CB 1.112 64.410 63.200 0.163 0.000 0.909 98 S HN 1.673 nan 8.310 nan 0.000 0.555 99 A N 1.016 123.881 122.820 0.075 0.000 2.567 99 A HA 0.518 4.838 4.320 -0.000 0.000 0.240 99 A C 0.825 178.168 177.584 -0.401 0.000 1.053 99 A CA 0.563 52.625 52.037 0.042 0.000 0.755 99 A CB -0.736 18.428 19.000 0.272 0.000 0.978 99 A HN 1.091 nan 8.150 nan 0.000 0.507 100 G N 1.357 109.685 108.800 -0.787 0.000 2.489 100 G HA2 0.500 4.460 3.960 -0.000 0.000 0.305 100 G HA3 0.500 4.460 3.960 -0.000 0.000 0.305 100 G C -2.614 171.735 174.900 -0.918 0.000 1.311 100 G CA -0.120 43.994 45.100 -1.644 0.000 0.813 100 G HN 0.220 nan 8.290 nan 0.000 0.480 101 P HA -0.025 nan 4.420 nan 0.000 0.218 101 P C 1.613 178.896 177.300 -0.028 0.000 1.146 101 P CA 1.366 64.399 63.100 -0.111 0.000 0.820 101 P CB 0.152 31.816 31.700 -0.059 0.000 0.778 102 C N -1.649 117.590 119.300 -0.102 0.000 2.594 102 C HA 0.139 4.599 4.460 -0.000 0.000 0.265 102 C C 1.478 176.480 174.990 0.020 0.000 1.351 102 C CA 0.207 59.209 59.018 -0.025 0.000 1.744 102 C CB -1.340 26.373 27.740 -0.045 0.000 1.890 102 C HN 0.270 nan 8.230 nan 0.000 0.551 103 S N 1.243 116.977 115.700 0.057 0.000 2.646 103 S HA 0.467 4.937 4.470 -0.000 0.000 0.276 103 S C -3.009 171.645 174.600 0.091 0.000 1.222 103 S CA -1.150 57.109 58.200 0.098 0.000 1.014 103 S CB 0.545 63.819 63.200 0.123 0.000 0.991 103 S HN 0.035 nan 8.310 nan 0.000 0.533 104 P HA 0.146 nan 4.420 nan 0.000 0.265 104 P C -0.829 176.281 177.300 -0.316 0.000 1.193 104 P CA 0.099 63.138 63.100 -0.103 0.000 0.765 104 P CB 0.235 31.902 31.700 -0.056 0.000 0.823 105 D N 4.802 124.916 120.400 -0.476 0.000 2.325 105 D HA 0.079 4.719 4.640 -0.000 0.000 0.251 105 D C -1.284 174.810 176.300 -0.343 0.000 1.196 105 D CA -2.242 51.297 54.000 -0.769 0.000 0.866 105 D CB 0.674 41.128 40.800 -0.576 0.000 1.101 105 D HN 0.191 nan 8.370 nan 0.000 0.476 106 P HA -0.072 nan 4.420 nan 0.000 0.226 106 P C -0.354 176.905 177.300 -0.069 0.000 1.146 106 P CA 0.602 63.648 63.100 -0.090 0.000 0.773 106 P CB 0.324 32.018 31.700 -0.011 0.000 0.772 107 D N 0.443 120.789 120.400 -0.089 0.000 3.110 107 D HA 0.471 5.111 4.640 -0.000 0.000 0.254 107 D C 0.656 176.917 176.300 -0.064 0.000 1.283 107 D CA 0.136 54.103 54.000 -0.054 0.000 0.944 107 D CB 0.192 40.973 40.800 -0.031 0.000 1.066 107 D HN 0.152 nan 8.370 nan 0.000 0.496 112 R N 1.156 121.614 120.500 -0.070 0.000 2.725 112 R HA 0.519 4.858 4.340 -0.000 0.000 0.277 112 R C -2.808 173.435 176.300 -0.095 0.000 0.987 112 R CA -1.926 54.133 56.100 -0.068 0.000 0.901 112 R CB 2.258 32.521 30.300 -0.063 0.000 1.207 112 R HN 0.028 nan 8.270 nan 0.000 0.463 113 P HA 0.043 nan 4.420 nan 0.000 0.277 113 P C 0.065 177.349 177.300 -0.027 0.000 1.240 113 P CA -0.093 62.978 63.100 -0.048 0.000 0.798 113 P CB 0.597 32.293 31.700 -0.007 0.000 0.979 114 Y N 1.671 121.997 120.300 0.043 0.000 2.139 114 Y HA -0.250 4.300 4.550 -0.000 0.000 0.282 114 Y C 2.296 178.227 175.900 0.052 0.000 1.179 114 Y CA 2.205 60.361 58.100 0.094 0.000 1.161 114 Y CB -1.076 37.525 38.460 0.234 0.000 0.970 114 Y HN 0.699 nan 8.280 nan 0.000 0.511 115 G N 0.064 108.966 108.800 0.170 0.000 2.651 115 G HA2 -0.436 3.524 3.960 -0.000 0.000 0.315 115 G HA3 -0.436 3.524 3.960 -0.000 0.000 0.315 115 G C 1.259 176.213 174.900 0.090 0.000 1.258 115 G CA 0.880 46.004 45.100 0.039 0.000 1.002 115 G HN 0.776 nan 8.290 nan 0.000 0.551 116 A N -0.926 121.913 122.820 0.032 0.000 2.168 116 A HA 0.230 4.550 4.320 -0.000 0.000 0.215 116 A C 1.998 179.653 177.584 0.119 0.000 1.152 116 A CA 2.230 54.311 52.037 0.073 0.000 0.716 116 A CB -0.193 18.807 19.000 -0.001 0.000 0.794 116 A HN 0.400 nan 8.150 nan 0.000 0.465 117 K N -0.912 119.576 120.400 0.146 0.000 2.387 117 K HA 0.205 4.525 4.320 -0.000 0.000 0.198 117 K C -0.275 176.434 176.600 0.183 0.000 1.022 117 K CA -0.507 55.869 56.287 0.148 0.000 1.128 117 K CB -0.582 31.999 32.500 0.135 0.000 0.853 117 K HN 0.499 nan 8.250 nan 0.000 0.523 118 F N 3.420 123.393 119.950 0.038 0.000 2.578 118 F HA 0.065 4.592 4.527 -0.000 0.000 0.381 118 F C -1.654 174.086 175.800 -0.100 0.000 1.069 118 F CA -1.703 56.209 58.000 -0.146 0.000 1.231 118 F CB 0.414 39.296 39.000 -0.196 0.000 1.086 118 F HN -0.021 nan 8.300 nan 0.000 0.564 119 P HA 0.033 nan 4.420 nan 0.000 0.270 119 P C -1.120 175.958 177.300 -0.370 0.000 1.223 119 P CA -0.459 62.361 63.100 -0.467 0.000 0.785 119 P CB 0.445 31.845 31.700 -0.499 0.000 0.923 120 R N 1.175 121.579 120.500 -0.161 0.000 2.489 120 R HA 0.268 4.608 4.340 -0.000 0.000 0.287 120 R C -0.418 175.826 176.300 -0.094 0.000 1.053 120 R CA 0.103 56.158 56.100 -0.075 0.000 1.036 120 R CB -0.145 30.135 30.300 -0.033 0.000 0.966 120 R HN 0.620 nan 8.270 nan 0.000 0.432 121 T N 0.670 115.205 114.554 -0.032 0.000 2.908 121 T HA 0.470 4.820 4.350 -0.000 0.000 0.290 121 T C 0.061 174.746 174.700 -0.025 0.000 1.034 121 T CA -0.645 61.449 62.100 -0.011 0.000 1.010 121 T CB 1.859 70.766 68.868 0.064 0.000 1.068 121 T HN 0.701 nan 8.240 nan 0.000 0.481 122 T N -0.369 114.163 114.554 -0.037 0.000 2.949 122 T HA 0.494 4.844 4.350 -0.000 0.000 0.287 122 T C 1.520 176.138 174.700 -0.136 0.000 1.034 122 T CA -1.168 60.883 62.100 -0.082 0.000 1.018 122 T CB 0.663 69.486 68.868 -0.075 0.000 1.135 122 T HN 0.409 nan 8.240 nan 0.000 0.532 123 I N 0.579 121.008 120.570 -0.236 0.000 2.163 123 I HA -0.154 4.016 4.170 -0.000 0.000 0.243 123 I C 2.728 178.658 176.117 -0.310 0.000 1.085 123 I CA 1.529 62.558 61.300 -0.452 0.000 1.347 123 I CB -1.313 36.323 38.000 -0.605 0.000 1.044 123 I HN 0.747 nan 8.210 nan 0.000 0.408 124 R N 0.651 121.025 120.500 -0.210 0.000 2.105 124 R HA -0.186 4.154 4.340 -0.000 0.000 0.239 124 R C 1.910 178.158 176.300 -0.086 0.000 1.135 124 R CA 1.540 57.537 56.100 -0.171 0.000 0.967 124 R CB -0.290 29.919 30.300 -0.151 0.000 0.861 124 R HN 0.431 nan 8.270 nan 0.000 0.442 125 D N 0.509 120.896 120.400 -0.022 0.000 2.117 125 D HA -0.140 4.500 4.640 -0.000 0.000 0.197 125 D C 1.416 177.700 176.300 -0.027 0.000 0.987 125 D CA 1.141 55.214 54.000 0.121 0.000 0.829 125 D CB -0.268 40.622 40.800 0.151 0.000 0.961 125 D HN 0.169 nan 8.370 nan 0.000 0.460 126 D N 0.287 120.615 120.400 -0.120 0.000 2.097 126 D HA -0.100 4.540 4.640 -0.000 0.000 0.195 126 D C 2.329 178.379 176.300 -0.416 0.000 0.989 126 D CA 0.514 54.341 54.000 -0.288 0.000 0.827 126 D CB -0.229 40.558 40.800 -0.023 0.000 0.966 126 D HN 0.068 nan 8.370 nan 0.000 0.456 127 V N 1.159 120.922 119.914 -0.251 0.000 2.343 127 V HA -0.229 3.891 4.120 -0.000 0.000 0.247 127 V C 2.480 178.425 176.094 -0.248 0.000 1.051 127 V CA 1.567 63.606 62.300 -0.434 0.000 1.036 127 V CB -0.360 31.087 31.823 -0.626 0.000 0.654 127 V HN 0.113 nan 8.190 nan 0.000 0.451 128 R N -0.440 120.027 120.500 -0.055 0.000 2.066 128 R HA -0.030 4.310 4.340 -0.000 0.000 0.232 128 R C 2.340 178.720 176.300 0.133 0.000 1.131 128 R CA 1.712 57.912 56.100 0.166 0.000 0.955 128 R CB -0.396 30.092 30.300 0.313 0.000 0.851 128 R HN 0.427 nan 8.270 nan 0.000 0.432 129 I N 0.340 120.790 120.570 -0.201 0.000 2.315 129 I HA -0.282 3.888 4.170 -0.000 0.000 0.248 129 I C 1.756 177.876 176.117 0.005 0.000 1.117 129 I CA 1.496 62.533 61.300 -0.438 0.000 1.404 129 I CB -0.019 37.339 38.000 -1.071 0.000 1.071 129 I HN 0.309 nan 8.210 nan 0.000 0.419 130 H N -0.385 118.700 119.070 0.025 0.000 2.353 130 H HA -0.239 4.317 4.556 -0.000 0.000 0.300 130 H C 2.287 177.774 175.328 0.266 0.000 1.090 130 H CA 1.246 57.407 56.048 0.187 0.000 1.327 130 H CB -0.044 29.957 29.762 0.398 0.000 1.383 130 H HN 0.203 nan 8.280 nan 0.000 0.508 131 R N 1.550 122.283 120.500 0.388 0.000 2.117 131 R HA -0.166 4.174 4.340 -0.000 0.000 0.243 131 R C 2.125 178.527 176.300 0.171 0.000 1.143 131 R CA 1.626 57.914 56.100 0.312 0.000 0.968 131 R CB -0.216 30.141 30.300 0.095 0.000 0.863 131 R HN 0.418 nan 8.270 nan 0.000 0.444 132 Q N -0.485 119.400 119.800 0.142 0.000 2.084 132 Q HA -0.117 4.223 4.340 -0.000 0.000 0.202 132 Q C 2.116 178.168 176.000 0.086 0.000 0.978 132 Q CA 1.832 57.699 55.803 0.106 0.000 0.844 132 Q CB 0.018 28.832 28.738 0.127 0.000 0.898 132 Q HN 0.257 nan 8.270 nan 0.000 0.426 133 V N 1.295 121.261 119.914 0.087 0.000 2.295 133 V HA -0.270 3.850 4.120 -0.000 0.000 0.246 133 V C 2.235 178.325 176.094 -0.007 0.000 1.049 133 V CA 1.544 63.858 62.300 0.024 0.000 1.024 133 V CB -0.547 31.264 31.823 -0.020 0.000 0.648 133 V HN 0.363 nan 8.190 nan 0.000 0.447 134 L N -0.284 120.973 121.223 0.055 0.000 2.083 134 L HA -0.188 4.152 4.340 -0.000 0.000 0.209 134 L C 2.368 179.278 176.870 0.067 0.000 1.083 134 L CA 1.485 56.367 54.840 0.070 0.000 0.752 134 L CB -0.812 41.354 42.059 0.178 0.000 0.899 134 L HN 0.345 nan 8.230 nan 0.000 0.433 135 D N 0.168 120.610 120.400 0.070 0.000 2.097 135 D HA -0.159 4.481 4.640 -0.000 0.000 0.195 135 D C 2.335 178.648 176.300 0.023 0.000 0.989 135 D CA 1.116 55.140 54.000 0.039 0.000 0.827 135 D CB -0.120 40.691 40.800 0.020 0.000 0.966 135 D HN 0.178 nan 8.370 nan 0.000 0.456 136 R N -0.040 120.474 120.500 0.023 0.000 2.120 136 R HA -0.017 4.323 4.340 -0.000 0.000 0.234 136 R C 2.161 178.463 176.300 0.004 0.000 1.123 136 R CA 0.527 56.638 56.100 0.018 0.000 0.975 136 R CB -0.177 30.141 30.300 0.031 0.000 0.866 136 R HN 0.260 nan 8.270 nan 0.000 0.446 137 L N -0.746 120.469 121.223 -0.013 0.000 2.554 137 L HA 0.114 4.454 4.340 -0.000 0.000 0.226 137 L C 1.191 178.025 176.870 -0.060 0.000 1.137 137 L CA 0.538 55.356 54.840 -0.035 0.000 0.863 137 L CB 0.050 42.080 42.059 -0.048 0.000 0.985 137 L HN 0.435 nan 8.230 nan 0.000 0.451 138 G N 0.172 108.953 108.800 -0.031 0.000 2.136 138 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.242 138 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.242 138 G C 0.236 175.116 174.900 -0.034 0.000 0.989 138 G CA 0.010 45.090 45.100 -0.033 0.000 0.682 138 G HN 0.092 nan 8.290 nan 0.000 0.522 139 V N 0.156 120.064 119.914 -0.011 0.000 2.655 139 V HA 0.274 4.394 4.120 -0.000 0.000 0.300 139 V C 1.646 177.792 176.094 0.086 0.000 1.044 139 V CA 0.893 63.206 62.300 0.022 0.000 1.095 139 V CB 1.299 33.166 31.823 0.074 0.000 0.952 139 V HN 0.463 nan 8.190 nan 0.000 0.485 140 R N 1.957 122.503 120.500 0.076 0.000 2.316 140 R HA 0.279 4.619 4.340 -0.000 0.000 0.201 140 R C 0.405 176.804 176.300 0.165 0.000 0.888 140 R CA 0.061 56.231 56.100 0.117 0.000 1.041 140 R CB 0.813 31.147 30.300 0.056 0.000 1.115 140 R HN 0.792 nan 8.270 nan 0.000 0.559 141 Q N 0.326 120.154 119.800 0.046 0.000 2.479 141 Q HA 0.355 4.695 4.340 -0.000 0.000 0.276 141 Q C -1.819 174.061 176.000 -0.201 0.000 0.989 141 Q CA -0.541 55.214 55.803 -0.081 0.000 0.864 141 Q CB 2.075 30.808 28.738 -0.007 0.000 1.444 141 Q HN 0.026 nan 8.270 nan 0.000 0.388 142 I N 2.842 123.179 120.570 -0.387 0.000 2.339 142 I HA 0.355 4.525 4.170 -0.000 0.000 0.290 142 I C 0.830 176.833 176.117 -0.190 0.000 0.994 142 I CA -0.136 60.975 61.300 -0.314 0.000 1.191 142 I CB 1.757 39.470 38.000 -0.478 0.000 1.343 142 I HN 0.910 nan 8.210 nan 0.000 0.458 143 A N 5.334 128.078 122.820 -0.126 0.000 1.930 143 A HA 0.439 4.758 4.320 -0.000 0.000 0.217 143 A C 1.021 178.526 177.584 -0.131 0.000 1.175 143 A CA 1.420 53.402 52.037 -0.091 0.000 0.627 143 A CB -0.034 18.945 19.000 -0.034 0.000 0.815 143 A HN 0.795 nan 8.150 nan 0.000 0.443 144 A N -2.037 120.678 122.820 -0.175 0.000 2.594 144 A HA 0.555 4.875 4.320 -0.000 0.000 0.296 144 A C -1.285 176.202 177.584 -0.160 0.000 1.061 144 A CA -0.354 51.609 52.037 -0.124 0.000 0.689 144 A CB 0.895 19.828 19.000 -0.111 0.000 1.280 144 A HN 0.509 nan 8.150 nan 0.000 0.406 145 V N 1.426 121.285 119.914 -0.091 0.000 2.448 145 V HA 0.664 4.784 4.120 -0.000 0.000 0.295 145 V C -0.534 175.566 176.094 0.011 0.000 1.025 145 V CA -0.529 61.698 62.300 -0.122 0.000 0.859 145 V CB 1.483 33.220 31.823 -0.143 0.000 0.988 145 V HN 0.780 nan 8.190 nan 0.000 0.431 146 V N 3.268 123.202 119.914 0.032 0.000 2.577 146 V HA 0.981 5.101 4.120 -0.000 0.000 0.303 146 V C 0.283 176.505 176.094 0.214 0.000 1.042 146 V CA -0.169 62.220 62.300 0.148 0.000 0.872 146 V CB 1.822 33.791 31.823 0.244 0.000 0.998 146 V HN 1.080 nan 8.190 nan 0.000 0.423 147 G N 2.469 111.405 108.800 0.227 0.000 2.732 147 G HA2 0.805 4.765 3.960 -0.000 0.000 0.296 147 G HA3 0.805 4.765 3.960 -0.000 0.000 0.296 147 G C -1.045 173.896 174.900 0.069 0.000 1.448 147 G CA 0.165 45.385 45.100 0.200 0.000 0.911 147 G HN 1.075 nan 8.290 nan 0.000 0.528 151 G N 0.232 109.071 108.800 0.066 0.000 2.450 151 G HA2 -0.072 3.888 3.960 -0.000 0.000 0.220 151 G HA3 -0.072 3.888 3.960 -0.000 0.000 0.220 151 G C 1.215 176.206 174.900 0.151 0.000 1.130 151 G CA 1.158 46.349 45.100 0.152 0.000 0.760 151 G HN 0.615 nan 8.290 nan 0.000 0.557 152 G N 0.362 109.184 108.800 0.037 0.000 2.484 152 G HA2 -0.046 3.914 3.960 -0.000 0.000 0.218 152 G HA3 -0.046 3.914 3.960 -0.000 0.000 0.218 152 G C 1.793 176.712 174.900 0.031 0.000 1.130 152 G CA 0.716 45.839 45.100 0.039 0.000 0.784 152 G HN 0.451 nan 8.290 nan 0.000 0.543 153 M N -0.476 119.081 119.600 -0.072 0.000 2.160 153 M HA 0.088 4.568 4.480 -0.000 0.000 0.264 153 M C 2.329 178.531 176.300 -0.163 0.000 1.073 153 M CA 0.985 56.097 55.300 -0.312 0.000 1.142 153 M CB -0.321 31.775 32.600 -0.840 0.000 1.358 153 M HN 0.178 nan 8.290 nan 0.000 0.422 154 H N 0.098 119.132 119.070 -0.061 0.000 2.319 154 H HA -0.114 4.442 4.556 -0.000 0.000 0.299 154 H C 2.205 177.747 175.328 0.356 0.000 1.092 154 H CA 2.167 58.287 56.048 0.120 0.000 1.302 154 H CB -0.837 29.075 29.762 0.250 0.000 1.373 154 H HN 0.287 nan 8.280 nan 0.000 0.497 155 T N 0.844 115.666 114.554 0.446 0.000 2.635 155 T HA -0.181 4.169 4.350 -0.000 0.000 0.267 155 T C 2.213 177.114 174.700 0.335 0.000 1.040 155 T CA 1.505 63.840 62.100 0.393 0.000 1.156 155 T CB -0.494 68.514 68.868 0.232 0.000 0.863 155 T HN 0.177 nan 8.240 nan 0.000 0.430 156 L N 0.713 122.082 121.223 0.243 0.000 2.042 156 L HA -0.127 4.213 4.340 -0.000 0.000 0.210 156 L C 2.919 179.988 176.870 0.333 0.000 1.076 156 L CA 1.250 56.238 54.840 0.246 0.000 0.749 156 L CB -0.486 41.716 42.059 0.239 0.000 0.893 156 L HN 0.207 nan 8.230 nan 0.000 0.432 157 E N -0.868 119.489 120.200 0.261 0.000 2.107 157 E HA -0.200 4.150 4.350 -0.000 0.000 0.191 157 E C 2.024 178.695 176.600 0.118 0.000 0.982 157 E CA 1.084 57.584 56.400 0.167 0.000 0.809 157 E CB -0.200 29.458 29.700 -0.069 0.000 0.756 157 E HN 0.543 nan 8.360 nan 0.000 0.459 158 W N 1.469 122.866 121.300 0.162 0.000 2.342 158 W HA -0.170 4.490 4.660 -0.000 0.000 0.297 158 W C 2.533 179.169 176.519 0.195 0.000 1.213 158 W CA 1.463 58.948 57.345 0.232 0.000 1.251 158 W CB -0.349 29.277 29.460 0.278 0.000 1.136 158 W HN 0.070 nan 8.180 nan 0.000 0.526 159 A N -0.640 122.375 122.820 0.325 0.000 2.032 159 A HA -0.212 4.108 4.320 -0.000 0.000 0.221 159 A C 1.429 178.961 177.584 -0.087 0.000 1.165 159 A CA 1.149 53.240 52.037 0.090 0.000 0.645 159 A CB -1.297 17.656 19.000 -0.079 0.000 0.807 159 A HN 0.317 nan 8.150 nan 0.000 0.453 160 F N -1.439 118.512 119.950 0.002 0.000 2.802 160 F HA 0.107 4.634 4.527 -0.000 0.000 0.302 160 F C 1.129 176.839 175.800 -0.151 0.000 1.211 160 F CA 0.321 58.261 58.000 -0.099 0.000 1.431 160 F CB -0.495 38.400 39.000 -0.175 0.000 1.114 160 F HN 0.254 nan 8.300 nan 0.000 0.567 161 F N -0.075 120.022 119.950 0.244 0.000 2.754 161 F HA 0.336 4.863 4.527 -0.000 0.000 0.297 161 F C 1.496 177.415 175.800 0.198 0.000 1.122 161 F CA 0.350 58.494 58.000 0.240 0.000 1.400 161 F CB -0.069 39.176 39.000 0.407 0.000 1.117 161 F HN -0.007 nan 8.300 nan 0.000 0.587 162 G N 0.953 109.927 108.800 0.290 0.000 2.662 162 G HA2 -0.157 3.803 3.960 -0.000 0.000 0.686 162 G HA3 -0.157 3.803 3.960 -0.000 0.000 0.686 162 G C -2.343 172.667 174.900 0.182 0.000 1.271 162 G CA -0.650 44.555 45.100 0.175 0.000 0.816 162 G HN -0.080 nan 8.290 nan 0.000 0.608 163 P HA 0.031 nan 4.420 nan 0.000 0.237 163 P C 1.134 178.495 177.300 0.101 0.000 1.178 163 P CA 1.217 64.370 63.100 0.088 0.000 0.766 163 P CB 0.382 32.114 31.700 0.054 0.000 0.876 164 E N -0.411 119.871 120.200 0.137 0.000 2.028 164 E HA -0.187 4.163 4.350 -0.000 0.000 0.190 164 E C 1.867 178.584 176.600 0.194 0.000 0.984 164 E CA 1.212 57.697 56.400 0.143 0.000 0.800 164 E CB -0.859 28.932 29.700 0.152 0.000 0.758 164 E HN 0.150 nan 8.360 nan 0.000 0.448 165 Y N -0.587 119.769 120.300 0.094 0.000 2.347 165 Y HA 0.269 4.819 4.550 -0.000 0.000 0.294 165 Y C -0.075 175.892 175.900 0.112 0.000 1.117 165 Y CA 0.372 58.526 58.100 0.089 0.000 1.184 165 Y CB 0.716 39.228 38.460 0.087 0.000 1.047 165 Y HN -0.180 nan 8.280 nan 0.000 0.546 166 V N 3.067 123.033 119.914 0.086 0.000 2.326 166 V HA 0.293 4.413 4.120 -0.000 0.000 0.281 166 V C 0.569 176.684 176.094 0.035 0.000 1.015 166 V CA -0.572 61.733 62.300 0.008 0.000 0.823 166 V CB 1.424 33.364 31.823 0.195 0.000 1.009 166 V HN 0.225 nan 8.190 nan 0.000 0.436 167 R N 2.467 122.957 120.500 -0.016 0.000 2.093 167 R HA 0.173 4.513 4.340 -0.000 0.000 0.224 167 R C 0.152 176.461 176.300 0.016 0.000 1.101 167 R CA 0.782 56.881 56.100 -0.002 0.000 0.979 167 R CB 0.315 30.598 30.300 -0.027 0.000 0.877 167 R HN 0.506 nan 8.270 nan 0.000 0.441 168 K N 0.394 120.810 120.400 0.027 0.000 2.532 168 K HA 0.424 4.744 4.320 -0.000 0.000 0.265 168 K C -1.011 175.672 176.600 0.139 0.000 0.948 168 K CA -0.604 55.748 56.287 0.108 0.000 0.842 168 K CB 2.798 35.344 32.500 0.078 0.000 1.392 168 K HN -0.040 nan 8.250 nan 0.000 0.436 169 I N -2.095 118.594 120.570 0.198 0.000 2.785 169 I HA 0.659 4.829 4.170 -0.000 0.000 0.302 169 I C -0.832 175.352 176.117 0.112 0.000 1.069 169 I CA -1.128 60.259 61.300 0.145 0.000 1.045 169 I CB 2.174 40.242 38.000 0.114 0.000 1.236 169 I HN 0.202 nan 8.210 nan 0.000 0.429 170 V N 4.476 124.437 119.914 0.078 0.000 2.465 170 V HA 0.368 4.488 4.120 -0.000 0.000 0.263 170 V C -2.456 173.672 176.094 0.056 0.000 0.981 170 V CA -1.091 61.213 62.300 0.006 0.000 0.838 170 V CB 0.940 32.775 31.823 0.021 0.000 1.068 170 V HN 0.655 nan 8.190 nan 0.000 0.458 171 P HA 0.493 nan 4.420 nan 0.000 0.281 171 P C -0.664 176.699 177.300 0.105 0.000 1.252 171 P CA -0.041 63.112 63.100 0.088 0.000 0.778 171 P CB 1.625 33.378 31.700 0.088 0.000 0.895 172 I N 1.734 122.362 120.570 0.096 0.000 2.533 172 I HA 0.450 4.620 4.170 -0.000 0.000 0.290 172 I C 0.108 176.286 176.117 0.102 0.000 1.056 172 I CA -1.102 60.263 61.300 0.109 0.000 1.057 172 I CB 1.921 39.950 38.000 0.049 0.000 1.240 172 I HN 0.441 nan 8.210 nan 0.000 0.423 173 A N 3.424 126.434 122.820 0.316 0.000 2.362 173 A HA -0.138 4.182 4.320 -0.000 0.000 0.290 173 A C 0.157 177.931 177.584 0.315 0.000 1.441 173 A CA 1.508 53.830 52.037 0.476 0.000 0.743 173 A CB -1.553 17.674 19.000 0.379 0.000 1.125 173 A HN 0.877 nan 8.150 nan 0.000 0.378 174 T N -1.125 113.565 114.554 0.227 0.000 2.645 174 T HA 0.848 5.198 4.350 -0.000 0.000 0.300 174 T C -0.298 174.167 174.700 -0.391 0.000 1.210 174 T CA 0.677 62.511 62.100 -0.442 0.000 1.034 174 T CB 1.389 70.143 68.868 -0.191 0.000 1.537 174 T HN 2.111 nan 8.240 nan 0.000 0.492 175 S N -0.785 114.754 115.700 -0.269 0.000 2.618 175 S HA 0.427 4.897 4.470 -0.000 0.000 0.277 175 S C 0.830 175.534 174.600 0.173 0.000 1.138 175 S CA -0.586 57.604 58.200 -0.016 0.000 0.844 175 S CB 0.860 64.158 63.200 0.162 0.000 1.127 175 S HN 0.840 nan 8.310 nan 0.000 0.474 176 C N 0.606 119.957 119.300 0.085 0.000 2.456 176 C HA 0.418 4.878 4.460 -0.000 0.000 0.279 176 C C 1.216 176.042 174.990 -0.274 0.000 1.427 176 C CA 0.229 59.258 59.018 0.019 0.000 1.778 176 C CB -1.547 26.180 27.740 -0.022 0.000 1.842 176 C HN 0.847 nan 8.230 nan 0.000 0.531 177 R N -0.178 120.238 120.500 -0.140 0.000 2.664 177 R HA 0.277 4.617 4.340 -0.000 0.000 0.260 177 R C -1.319 175.021 176.300 0.067 0.000 1.062 177 R CA -0.504 55.476 56.100 -0.200 0.000 0.902 177 R CB 0.548 30.767 30.300 -0.137 0.000 1.258 177 R HN 0.042 nan 8.270 nan 0.000 0.465 178 Q N 1.809 121.668 119.800 0.097 0.000 2.304 178 Q HA 0.130 4.470 4.340 -0.000 0.000 0.301 178 Q C -1.003 175.073 176.000 0.127 0.000 1.063 178 Q CA 0.727 56.624 55.803 0.157 0.000 0.947 178 Q CB 0.745 29.568 28.738 0.142 0.000 1.201 178 Q HN 0.566 nan 8.270 nan 0.000 0.389 179 S N 1.707 117.506 115.700 0.165 0.000 2.664 179 S HA 0.694 5.164 4.470 -0.000 0.000 0.304 179 S C 0.997 175.696 174.600 0.165 0.000 1.099 179 S CA -0.523 57.773 58.200 0.160 0.000 1.003 179 S CB 1.544 64.867 63.200 0.204 0.000 1.092 179 S HN 0.736 nan 8.310 nan 0.000 0.525 180 G N 0.397 109.289 108.800 0.152 0.000 2.422 180 G HA2 -0.165 3.795 3.960 -0.000 0.000 0.218 180 G HA3 -0.165 3.795 3.960 -0.000 0.000 0.218 180 G C 1.126 176.137 174.900 0.184 0.000 1.146 180 G CA 0.445 45.627 45.100 0.136 0.000 0.769 180 G HN 0.825 nan 8.290 nan 0.000 0.547 181 W N 0.723 122.035 121.300 0.021 0.000 2.311 181 W HA -0.254 4.406 4.660 -0.000 0.000 0.326 181 W C 2.468 179.054 176.519 0.111 0.000 1.239 181 W CA 1.724 59.093 57.345 0.040 0.000 1.258 181 W CB -0.616 28.890 29.460 0.076 0.000 1.165 181 W HN 0.283 nan 8.180 nan 0.000 0.466 182 C N 0.745 120.152 119.300 0.178 0.000 2.413 182 C HA -0.159 4.301 4.460 -0.000 0.000 0.276 182 C C 3.130 178.216 174.990 0.159 0.000 1.248 182 C CA 1.703 60.774 59.018 0.089 0.000 1.742 182 C CB -1.715 26.094 27.740 0.115 0.000 2.017 182 C HN 0.526 nan 8.230 nan 0.000 0.481 183 A N 0.762 123.666 122.820 0.140 0.000 1.917 183 A HA -0.066 4.254 4.320 -0.000 0.000 0.219 183 A C 2.376 179.991 177.584 0.053 0.000 1.182 183 A CA 2.469 54.587 52.037 0.134 0.000 0.633 183 A CB -0.977 18.084 19.000 0.101 0.000 0.819 183 A HN 0.620 nan 8.150 nan 0.000 0.448 184 A N -1.662 121.106 122.820 -0.086 0.000 1.898 184 A HA -0.132 4.188 4.320 -0.000 0.000 0.216 184 A C 2.018 179.383 177.584 -0.366 0.000 1.181 184 A CA 1.312 53.195 52.037 -0.256 0.000 0.620 184 A CB -0.907 17.850 19.000 -0.404 0.000 0.819 184 A HN 0.751 nan 8.150 nan 0.000 0.442 185 W N -1.261 119.784 121.300 -0.426 0.000 2.358 185 W HA -0.109 4.551 4.660 -0.000 0.000 0.303 185 W C 1.984 178.181 176.519 -0.538 0.000 1.208 185 W CA 0.896 57.874 57.345 -0.611 0.000 1.274 185 W CB -0.416 28.482 29.460 -0.937 0.000 1.138 185 W HN 0.367 nan 8.180 nan 0.000 0.515 186 F N -0.347 119.643 119.950 0.066 0.000 2.293 186 F HA -0.090 4.437 4.527 -0.000 0.000 0.297 186 F C 2.286 178.110 175.800 0.039 0.000 1.089 186 F CA 1.339 59.383 58.000 0.074 0.000 1.377 186 F CB -0.695 38.370 39.000 0.110 0.000 1.051 186 F HN -0.198 nan 8.300 nan 0.000 0.511 187 E N 0.471 120.762 120.200 0.152 0.000 2.110 187 E HA -0.150 4.200 4.350 -0.000 0.000 0.193 187 E C 1.999 178.583 176.600 -0.026 0.000 0.988 187 E CA 2.002 58.440 56.400 0.063 0.000 0.804 187 E CB -0.519 29.210 29.700 0.048 0.000 0.745 187 E HN 0.190 nan 8.360 nan 0.000 0.458 188 T N 0.741 115.251 114.554 -0.074 0.000 2.684 188 T HA -0.198 4.152 4.350 -0.000 0.000 0.267 188 T C 1.770 176.419 174.700 -0.085 0.000 1.036 188 T CA 1.695 63.729 62.100 -0.109 0.000 1.148 188 T CB -0.291 68.472 68.868 -0.175 0.000 0.863 188 T HN 0.309 nan 8.240 nan 0.000 0.436 189 Q N 0.554 120.335 119.800 -0.032 0.000 2.061 189 Q HA -0.089 4.251 4.340 -0.000 0.000 0.204 189 Q C 2.637 178.599 176.000 -0.062 0.000 0.984 189 Q CA 1.333 57.134 55.803 -0.003 0.000 0.846 189 Q CB -0.200 28.628 28.738 0.149 0.000 0.902 189 Q HN 0.460 nan 8.270 nan 0.000 0.421 190 R N 0.598 121.046 120.500 -0.087 0.000 2.081 190 R HA -0.154 4.186 4.340 -0.000 0.000 0.235 190 R C 2.297 178.089 176.300 -0.847 0.000 1.131 190 R CA 1.419 57.264 56.100 -0.424 0.000 0.960 190 R CB -0.229 29.811 30.300 -0.432 0.000 0.856 190 R HN 0.399 nan 8.270 nan 0.000 0.436 191 Q N 0.035 119.528 119.800 -0.512 0.000 2.135 191 Q HA -0.197 4.143 4.340 -0.000 0.000 0.204 191 Q C 2.352 178.224 176.000 -0.214 0.000 0.981 191 Q CA 1.562 57.186 55.803 -0.299 0.000 0.856 191 Q CB -0.306 28.390 28.738 -0.069 0.000 0.902 191 Q HN 0.421 nan 8.270 nan 0.000 0.425 192 C N 0.264 119.444 119.300 -0.199 0.000 2.413 192 C HA -0.155 4.305 4.460 -0.000 0.000 0.277 192 C C 2.478 177.361 174.990 -0.178 0.000 1.265 192 C CA 0.540 59.469 59.018 -0.150 0.000 1.752 192 C CB -0.897 26.760 27.740 -0.139 0.000 1.998 192 C HN 0.461 nan 8.230 nan 0.000 0.489 193 I N -0.661 119.734 120.570 -0.293 0.000 2.233 193 I HA -0.155 4.015 4.170 -0.000 0.000 0.243 193 I C 2.375 178.257 176.117 -0.392 0.000 1.093 193 I CA 1.423 62.522 61.300 -0.336 0.000 1.380 193 I CB -0.528 37.248 38.000 -0.374 0.000 1.067 193 I HN 0.229 nan 8.210 nan 0.000 0.413 194 Y N 0.934 120.980 120.300 -0.423 0.000 2.207 194 Y HA -0.247 4.303 4.550 -0.000 0.000 0.287 194 Y C 2.131 177.974 175.900 -0.095 0.000 1.156 194 Y CA 0.733 58.610 58.100 -0.372 0.000 1.182 194 Y CB -1.125 37.247 38.460 -0.147 0.000 0.979 194 Y HN 0.249 nan 8.280 nan 0.000 0.521 195 D N -0.571 119.873 120.400 0.073 0.000 2.355 195 D HA -0.060 4.580 4.640 -0.000 0.000 0.218 195 D C 0.178 176.513 176.300 0.060 0.000 1.004 195 D CA 0.442 54.485 54.000 0.072 0.000 0.880 195 D CB -0.213 40.608 40.800 0.035 0.000 0.911 195 D HN 0.249 nan 8.370 nan 0.000 0.528 196 D N 1.506 121.932 120.400 0.044 0.000 2.358 196 D HA 0.008 4.648 4.640 -0.000 0.000 0.258 196 D C -1.426 174.947 176.300 0.122 0.000 1.223 196 D CA -1.651 52.381 54.000 0.055 0.000 0.886 196 D CB 1.796 42.605 40.800 0.016 0.000 1.120 196 D HN -0.007 nan 8.370 nan 0.000 0.482 197 P HA -0.098 nan 4.420 nan 0.000 0.228 197 P C 0.712 178.081 177.300 0.115 0.000 1.151 197 P CA 0.705 63.867 63.100 0.104 0.000 0.770 197 P CB 0.391 32.131 31.700 0.067 0.000 0.786 198 K N -1.467 119.000 120.400 0.111 0.000 2.418 198 K HA -0.070 4.250 4.320 -0.000 0.000 0.195 198 K C 2.002 178.701 176.600 0.166 0.000 1.035 198 K CA 0.278 56.628 56.287 0.106 0.000 1.003 198 K CB -0.345 32.190 32.500 0.058 0.000 0.793 198 K HN 0.161 nan 8.250 nan 0.000 0.494 199 Y N 1.342 121.681 120.300 0.065 0.000 2.242 199 Y HA -0.132 4.418 4.550 -0.000 0.000 0.291 199 Y C 0.527 176.569 175.900 0.236 0.000 1.137 199 Y CA 0.968 59.147 58.100 0.133 0.000 1.181 199 Y CB 0.117 38.658 38.460 0.134 0.000 0.989 199 Y HN -0.067 nan 8.280 nan 0.000 0.527 200 L N 1.971 123.238 121.223 0.073 0.000 3.678 200 L HA -0.363 3.977 4.340 -0.000 0.000 0.425 200 L C -0.128 176.612 176.870 -0.217 0.000 1.240 200 L CA 0.920 55.744 54.840 -0.027 0.000 0.876 200 L CB -1.875 40.194 42.059 0.017 0.000 1.766 200 L HN 0.472 nan 8.230 nan 0.000 0.917 201 D N -0.536 119.614 120.400 -0.417 0.000 3.041 201 D HA -0.173 4.467 4.640 -0.000 0.000 0.220 201 D C 1.218 177.143 176.300 -0.625 0.000 1.157 201 D CA 2.202 55.948 54.000 -0.424 0.000 0.876 201 D CB -1.037 39.684 40.800 -0.131 0.000 1.107 201 D HN 0.950 nan 8.370 nan 0.000 0.422 202 G N -0.771 107.349 108.800 -1.134 0.000 2.175 202 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.244 202 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.244 202 G C 0.622 175.323 174.900 -0.332 0.000 0.982 202 G CA 0.392 45.215 45.100 -0.461 0.000 0.641 202 G HN 0.406 nan 8.290 nan 0.000 0.527 203 E N 0.064 120.100 120.200 -0.274 0.000 2.463 203 E HA 0.163 4.513 4.350 -0.000 0.000 0.193 203 E C 0.991 177.477 176.600 -0.191 0.000 1.041 203 E CA -0.175 56.093 56.400 -0.220 0.000 0.879 203 E CB -0.254 29.371 29.700 -0.126 0.000 0.997 203 E HN 0.827 nan 8.360 nan 0.000 0.478 204 Y N 1.243 121.494 120.300 -0.081 0.000 2.890 204 Y HA 0.030 4.580 4.550 -0.000 0.000 0.341 204 Y C 0.492 176.394 175.900 0.005 0.000 1.269 204 Y CA -1.239 56.851 58.100 -0.016 0.000 1.517 204 Y CB 0.078 38.556 38.460 0.029 0.000 1.314 204 Y HN -0.238 nan 8.280 nan 0.000 0.622 205 D N 2.287 122.769 120.400 0.136 0.000 2.382 205 D HA -0.007 4.633 4.640 -0.000 0.000 0.245 205 D C 0.742 177.155 176.300 0.188 0.000 1.120 205 D CA -0.285 53.761 54.000 0.076 0.000 0.890 205 D CB 1.660 42.494 40.800 0.058 0.000 1.201 205 D HN 0.605 nan 8.370 nan 0.000 0.433 206 V N 2.912 122.894 119.914 0.113 0.000 2.688 206 V HA -0.155 3.965 4.120 -0.000 0.000 0.256 206 V C 0.631 176.827 176.094 0.170 0.000 1.084 206 V CA 1.916 64.327 62.300 0.185 0.000 1.103 206 V CB -0.274 31.602 31.823 0.089 0.000 0.688 206 V HN 0.595 nan 8.190 nan 0.000 0.480 207 D N -0.470 119.993 120.400 0.104 0.000 2.424 207 D HA 0.165 4.805 4.640 -0.000 0.000 0.220 207 D C -0.065 176.279 176.300 0.074 0.000 1.150 207 D CA 0.190 54.228 54.000 0.063 0.000 0.831 207 D CB 0.552 41.362 40.800 0.017 0.000 0.981 207 D HN 0.457 nan 8.370 nan 0.000 0.500 208 D N 1.017 121.490 120.400 0.120 0.000 2.772 208 D HA 0.039 4.679 4.640 -0.000 0.000 0.326 208 D C -0.033 176.331 176.300 0.106 0.000 1.207 208 D CA -0.295 53.764 54.000 0.099 0.000 0.777 208 D CB 0.366 41.220 40.800 0.091 0.000 1.169 208 D HN -0.205 nan 8.370 nan 0.000 0.506 209 Q N 0.909 120.736 119.800 0.046 0.000 2.454 209 Q HA 0.194 4.534 4.340 -0.000 0.000 0.247 209 Q C -1.947 173.954 176.000 -0.165 0.000 1.028 209 Q CA -1.226 54.484 55.803 -0.155 0.000 0.910 209 Q CB 0.422 29.099 28.738 -0.102 0.000 1.276 209 Q HN 0.312 nan 8.270 nan 0.000 0.489 210 P HA 0.013 nan 4.420 nan 0.000 0.241 210 P C 0.606 177.845 177.300 -0.102 0.000 1.760 210 P CA 0.220 63.248 63.100 -0.120 0.000 1.081 210 P CB -0.083 31.573 31.700 -0.073 0.000 1.975 211 V N 3.074 122.948 119.914 -0.067 0.000 2.427 211 V HA -0.233 3.887 4.120 -0.000 0.000 0.248 211 V C 2.665 178.733 176.094 -0.043 0.000 1.051 211 V CA 1.667 63.939 62.300 -0.047 0.000 1.048 211 V CB -0.618 31.192 31.823 -0.022 0.000 0.666 211 V HN 0.366 nan 8.190 nan 0.000 0.456 212 R N 0.483 120.961 120.500 -0.037 0.000 2.073 212 R HA -0.083 4.257 4.340 -0.000 0.000 0.234 212 R C 2.481 178.745 176.300 -0.061 0.000 1.134 212 R CA 1.558 57.635 56.100 -0.039 0.000 0.952 212 R CB -1.494 28.790 30.300 -0.026 0.000 0.850 212 R HN 0.539 nan 8.270 nan 0.000 0.433 213 G N 1.825 110.583 108.800 -0.070 0.000 2.491 213 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.218 213 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.218 213 G C 1.651 176.468 174.900 -0.139 0.000 1.180 213 G CA 0.558 45.595 45.100 -0.105 0.000 0.774 213 G HN 0.175 nan 8.290 nan 0.000 0.562 214 L N -0.195 120.951 121.223 -0.129 0.000 1.989 214 L HA -0.095 4.245 4.340 -0.000 0.000 0.211 214 L C 2.942 179.749 176.870 -0.105 0.000 1.071 214 L CA 1.622 56.377 54.840 -0.142 0.000 0.749 214 L CB -0.407 41.604 42.059 -0.080 0.000 0.890 214 L HN 0.352 nan 8.230 nan 0.000 0.431 215 E N -0.817 119.351 120.200 -0.053 0.000 2.065 215 E HA -0.267 4.083 4.350 -0.000 0.000 0.201 215 E C 1.925 178.456 176.600 -0.116 0.000 1.016 215 E CA 2.267 58.635 56.400 -0.053 0.000 0.818 215 E CB -0.006 29.667 29.700 -0.045 0.000 0.749 215 E HN 0.525 nan 8.360 nan 0.000 0.453 216 T N 0.648 115.133 114.554 -0.116 0.000 2.674 216 T HA -0.161 4.189 4.350 -0.000 0.000 0.265 216 T C 1.943 176.546 174.700 -0.162 0.000 1.039 216 T CA 1.287 63.314 62.100 -0.122 0.000 1.150 216 T CB -0.406 68.404 68.868 -0.097 0.000 0.864 216 T HN 0.302 nan 8.240 nan 0.000 0.427 217 A N 2.018 124.722 122.820 -0.194 0.000 1.884 217 A HA -0.270 4.050 4.320 -0.000 0.000 0.219 217 A C 2.284 179.695 177.584 -0.289 0.000 1.197 217 A CA 2.541 54.435 52.037 -0.237 0.000 0.637 217 A CB -0.726 18.055 19.000 -0.365 0.000 0.827 217 A HN 0.481 nan 8.150 nan 0.000 0.450 218 R N -0.192 120.089 120.500 -0.366 0.000 2.075 218 R HA -0.097 4.243 4.340 -0.000 0.000 0.232 218 R C 2.105 178.184 176.300 -0.368 0.000 1.126 218 R CA 1.870 57.691 56.100 -0.465 0.000 0.963 218 R CB -0.306 29.598 30.300 -0.661 0.000 0.858 218 R HN 0.547 nan 8.270 nan 0.000 0.435 219 K N 0.232 120.471 120.400 -0.268 0.000 2.032 219 K HA -0.157 4.163 4.320 -0.000 0.000 0.209 219 K C 2.078 178.523 176.600 -0.258 0.000 1.048 219 K CA 2.067 58.216 56.287 -0.231 0.000 0.927 219 K CB -0.282 32.121 32.500 -0.162 0.000 0.712 219 K HN 0.232 nan 8.250 nan 0.000 0.441 220 I N 0.985 121.408 120.570 -0.245 0.000 2.127 220 I HA -0.313 3.857 4.170 -0.000 0.000 0.241 220 I C 2.576 178.409 176.117 -0.472 0.000 1.075 220 I CA 1.302 62.440 61.300 -0.269 0.000 1.334 220 I CB -0.472 37.435 38.000 -0.155 0.000 1.040 220 I HN 0.179 nan 8.210 nan 0.000 0.405 221 A N 0.943 123.460 122.820 -0.506 0.000 1.883 221 A HA -0.241 4.079 4.320 -0.000 0.000 0.217 221 A C 2.090 178.938 177.584 -1.226 0.000 1.186 221 A CA 2.083 53.637 52.037 -0.806 0.000 0.624 221 A CB -0.787 17.911 19.000 -0.504 0.000 0.822 221 A HN 0.427 nan 8.150 nan 0.000 0.444 222 N N -0.056 118.177 118.700 -0.778 0.000 2.149 222 N HA -0.108 4.632 4.740 -0.000 0.000 0.188 222 N C 1.635 176.925 175.510 -0.367 0.000 1.019 222 N CA 1.239 53.971 53.050 -0.531 0.000 0.857 222 N CB -0.428 37.899 38.487 -0.266 0.000 0.997 222 N HN 0.527 nan 8.380 nan 0.000 0.426 223 L N 0.683 121.691 121.223 -0.358 0.000 2.109 223 L HA -0.105 4.235 4.340 -0.000 0.000 0.207 223 L C 2.371 179.050 176.870 -0.318 0.000 1.086 223 L CA 1.354 56.052 54.840 -0.237 0.000 0.760 223 L CB -0.728 41.209 42.059 -0.203 0.000 0.910 223 L HN 0.309 nan 8.230 nan 0.000 0.437 224 T N -3.284 110.918 114.554 -0.585 0.000 2.897 224 T HA -0.232 4.118 4.350 -0.000 0.000 0.271 224 T C 1.556 176.142 174.700 -0.190 0.000 1.084 224 T CA 1.028 62.755 62.100 -0.621 0.000 1.123 224 T CB -0.500 67.721 68.868 -1.079 0.000 0.865 224 T HN 0.205 nan 8.240 nan 0.000 0.496 225 Y N 1.337 121.557 120.300 -0.132 0.000 2.583 225 Y HA 0.392 4.942 4.550 -0.000 0.000 0.293 225 Y C 1.329 177.268 175.900 0.066 0.000 1.157 225 Y CA -0.703 57.426 58.100 0.049 0.000 1.315 225 Y CB -0.314 38.183 38.460 0.063 0.000 1.021 225 Y HN 0.145 nan 8.280 nan 0.000 0.536 226 K N 0.546 121.035 120.400 0.148 0.000 2.132 226 K HA 0.471 4.791 4.320 -0.000 0.000 0.241 226 K C 0.417 177.072 176.600 0.091 0.000 1.000 226 K CA -0.361 55.996 56.287 0.116 0.000 0.911 226 K CB 1.519 34.074 32.500 0.092 0.000 1.093 226 K HN 0.092 nan 8.250 nan 0.000 0.460 227 S N -1.094 114.654 115.700 0.080 0.000 2.648 227 S HA 0.326 4.796 4.470 -0.000 0.000 0.305 227 S C 0.962 175.589 174.600 0.044 0.000 1.094 227 S CA -0.752 57.485 58.200 0.062 0.000 0.983 227 S CB 2.341 65.576 63.200 0.059 0.000 1.101 227 S HN 0.617 nan 8.310 nan 0.000 0.514 228 K N 0.979 121.401 120.400 0.037 0.000 2.009 228 K HA -0.009 4.311 4.320 -0.000 0.000 0.210 228 K C -1.053 175.559 176.600 0.020 0.000 1.049 228 K CA 1.647 57.953 56.287 0.031 0.000 0.929 228 K CB -1.389 31.128 32.500 0.029 0.000 0.714 228 K HN 0.455 nan 8.250 nan 0.000 0.440 229 P HA -0.169 nan 4.420 nan 0.000 0.216 229 P C 0.936 178.227 177.300 -0.015 0.000 1.153 229 P CA 1.991 65.086 63.100 -0.007 0.000 0.858 229 P CB -0.097 31.596 31.700 -0.012 0.000 0.789 230 A N -0.788 122.031 122.820 -0.001 0.000 1.883 230 A HA -0.209 4.111 4.320 -0.000 0.000 0.217 230 A C 2.146 179.716 177.584 -0.023 0.000 1.186 230 A CA 2.053 54.084 52.037 -0.010 0.000 0.624 230 A CB -1.431 17.581 19.000 0.020 0.000 0.822 230 A HN 0.052 nan 8.150 nan 0.000 0.444 231 M N -0.276 119.336 119.600 0.019 0.000 2.254 231 M HA -0.083 4.397 4.480 -0.000 0.000 0.265 231 M C 1.247 177.582 176.300 0.058 0.000 1.066 231 M CA 1.158 56.495 55.300 0.062 0.000 1.123 231 M CB -1.368 31.298 32.600 0.110 0.000 1.388 231 M HN 0.336 nan 8.290 nan 0.000 0.425 232 D N 0.541 120.953 120.400 0.020 0.000 2.144 232 D HA -0.133 4.507 4.640 -0.000 0.000 0.199 232 D C 1.912 178.155 176.300 -0.095 0.000 0.984 232 D CA 1.102 55.104 54.000 0.004 0.000 0.834 232 D CB -0.135 40.666 40.800 0.003 0.000 0.955 232 D HN 0.466 nan 8.370 nan 0.000 0.465 233 E N 0.056 120.172 120.200 -0.139 0.000 2.150 233 E HA -0.098 4.252 4.350 -0.000 0.000 0.193 233 E C 2.094 178.512 176.600 -0.304 0.000 0.985 233 E CA 0.360 56.623 56.400 -0.229 0.000 0.814 233 E CB 0.144 29.744 29.700 -0.167 0.000 0.752 233 E HN 0.117 nan 8.360 nan 0.000 0.466 234 R N -0.367 119.947 120.500 -0.311 0.000 2.127 234 R HA 0.029 4.369 4.340 -0.000 0.000 0.217 234 R C -0.261 175.559 176.300 -0.799 0.000 1.074 234 R CA 0.582 56.331 56.100 -0.585 0.000 0.991 234 R CB 0.369 30.241 30.300 -0.714 0.000 0.895 234 R HN -0.056 nan 8.270 nan 0.000 0.450 235 F N 1.243 121.132 119.950 -0.101 0.000 2.562 235 F HA 0.326 4.853 4.527 -0.000 0.000 0.319 235 F C 0.063 175.926 175.800 0.105 0.000 1.154 235 F CA -1.109 56.886 58.000 -0.009 0.000 0.931 235 F CB 1.620 40.586 39.000 -0.056 0.000 1.198 235 F HN 0.101 nan 8.300 nan 0.000 0.444 236 H N 1.136 120.275 119.070 0.115 0.000 3.015 236 H HA 0.658 5.214 4.556 -0.000 0.000 0.282 236 H C -1.367 173.992 175.328 0.052 0.000 1.508 236 H CA -1.476 54.612 56.048 0.068 0.000 1.209 236 H CB 0.749 30.529 29.762 0.030 0.000 1.869 236 H HN 0.509 nan 8.280 nan 0.000 0.591 270 P HA 0.155 nan 4.420 nan 0.000 0.276 270 P C 0.543 177.976 177.300 0.223 0.000 1.244 270 P CA 0.044 63.237 63.100 0.155 0.000 0.801 270 P CB 0.773 32.517 31.700 0.074 0.000 1.006 271 I N 0.372 121.025 120.570 0.139 0.000 2.530 271 I HA -0.268 3.902 4.170 -0.000 0.000 0.257 271 I C 1.875 177.991 176.117 -0.002 0.000 1.179 271 I CA 1.500 62.840 61.300 0.066 0.000 1.440 271 I CB -0.407 37.615 38.000 0.037 0.000 1.087 271 I HN 0.325 nan 8.210 nan 0.000 0.440 272 E N 0.718 120.934 120.200 0.026 0.000 2.160 272 E HA -0.207 4.143 4.350 -0.000 0.000 0.195 272 E C 2.180 178.789 176.600 0.014 0.000 0.991 272 E CA 1.374 57.782 56.400 0.013 0.000 0.810 272 E CB -0.386 29.329 29.700 0.026 0.000 0.742 272 E HN 0.525 nan 8.360 nan 0.000 0.466 273 A N 0.177 123.034 122.820 0.062 0.000 2.119 273 A HA -0.007 4.313 4.320 -0.000 0.000 0.216 273 A C 2.291 179.881 177.584 0.009 0.000 1.152 273 A CA 0.427 52.536 52.037 0.121 0.000 0.708 273 A CB -0.230 18.941 19.000 0.286 0.000 0.805 273 A HN 0.134 nan 8.150 nan 0.000 0.460 274 V N -0.158 119.552 119.914 -0.340 0.000 2.287 274 V HA -0.276 3.844 4.120 -0.000 0.000 0.248 274 V C 2.842 178.834 176.094 -0.169 0.000 1.053 274 V CA 2.397 64.307 62.300 -0.651 0.000 1.027 274 V CB -0.854 30.583 31.823 -0.643 0.000 0.646 274 V HN 0.705 nan 8.190 nan 0.000 0.447 275 S N 0.617 116.259 115.700 -0.096 0.000 2.369 275 S HA -0.273 4.197 4.470 -0.000 0.000 0.225 275 S C 2.240 176.854 174.600 0.023 0.000 1.043 275 S CA 2.720 60.902 58.200 -0.030 0.000 1.074 275 S CB -0.463 62.725 63.200 -0.019 0.000 0.962 275 S HN 0.826 nan 8.310 nan 0.000 0.433 276 S N -0.624 115.112 115.700 0.061 0.000 2.470 276 S HA -0.038 4.432 4.470 -0.000 0.000 0.225 276 S C 1.756 176.453 174.600 0.161 0.000 1.006 276 S CA 0.721 58.979 58.200 0.095 0.000 0.934 276 S CB -0.891 62.361 63.200 0.086 0.000 0.778 276 S HN 0.747 nan 8.310 nan 0.000 0.517 277 Y N 2.331 122.675 120.300 0.075 0.000 2.165 277 Y HA -0.068 4.482 4.550 -0.000 0.000 0.286 277 Y C 1.851 177.816 175.900 0.107 0.000 1.155 277 Y CA 1.718 59.906 58.100 0.147 0.000 1.164 277 Y CB -0.370 38.245 38.460 0.258 0.000 0.978 277 Y HN 0.237 nan 8.280 nan 0.000 0.513 278 L N -0.196 120.995 121.223 -0.052 0.000 2.056 278 L HA -0.166 4.174 4.340 -0.000 0.000 0.207 278 L C 2.727 179.516 176.870 -0.134 0.000 1.078 278 L CA 1.054 55.790 54.840 -0.173 0.000 0.749 278 L CB -0.495 41.531 42.059 -0.056 0.000 0.901 278 L HN 0.136 nan 8.230 nan 0.000 0.433 279 R N -0.763 119.715 120.500 -0.036 0.000 2.066 279 R HA -0.179 4.161 4.340 -0.000 0.000 0.232 279 R C 2.235 178.544 176.300 0.016 0.000 1.131 279 R CA 1.620 57.716 56.100 -0.006 0.000 0.955 279 R CB -0.779 29.542 30.300 0.035 0.000 0.851 279 R HN 0.329 nan 8.270 nan 0.000 0.432 280 Y N 2.104 122.370 120.300 -0.056 0.000 2.089 280 Y HA -0.277 4.273 4.550 -0.000 0.000 0.282 280 Y C 2.567 178.446 175.900 -0.036 0.000 1.139 280 Y CA 1.795 59.880 58.100 -0.025 0.000 1.123 280 Y CB -0.269 38.194 38.460 0.006 0.000 0.980 280 Y HN 0.058 nan 8.280 nan 0.000 0.493 281 Q N -0.018 119.717 119.800 -0.109 0.000 2.045 281 Q HA -0.268 4.072 4.340 -0.000 0.000 0.206 281 Q C 2.500 178.412 176.000 -0.147 0.000 0.991 281 Q CA 1.828 57.522 55.803 -0.182 0.000 0.851 281 Q CB -0.497 28.121 28.738 -0.201 0.000 0.911 281 Q HN 0.667 nan 8.270 nan 0.000 0.418 282 A N 0.493 123.230 122.820 -0.139 0.000 1.933 282 A HA -0.266 4.054 4.320 -0.000 0.000 0.218 282 A C 1.920 179.501 177.584 -0.004 0.000 1.175 282 A CA 1.627 53.614 52.037 -0.082 0.000 0.628 282 A CB -0.475 18.455 19.000 -0.116 0.000 0.814 282 A HN 0.370 nan 8.150 nan 0.000 0.444 283 Q N -0.275 119.490 119.800 -0.058 0.000 2.079 283 Q HA -0.198 4.142 4.340 -0.000 0.000 0.200 283 Q C 2.169 178.133 176.000 -0.060 0.000 0.974 283 Q CA 1.909 57.683 55.803 -0.048 0.000 0.840 283 Q CB -0.194 28.511 28.738 -0.055 0.000 0.898 283 Q HN 0.860 nan 8.270 nan 0.000 0.430 284 K N -0.237 120.068 120.400 -0.159 0.000 2.148 284 K HA -0.176 4.144 4.320 -0.000 0.000 0.204 284 K C 1.831 178.446 176.600 0.024 0.000 1.050 284 K CA 1.348 57.551 56.287 -0.140 0.000 0.942 284 K CB -0.366 31.940 32.500 -0.324 0.000 0.724 284 K HN 0.172 nan 8.250 nan 0.000 0.446 285 F N 2.067 121.973 119.950 -0.073 0.000 2.128 285 F HA 0.040 4.567 4.527 -0.000 0.000 0.295 285 F C 2.273 178.102 175.800 0.048 0.000 1.100 285 F CA 1.422 59.424 58.000 0.003 0.000 1.260 285 F CB -0.344 38.624 39.000 -0.052 0.000 1.009 285 F HN 0.094 nan 8.300 nan 0.000 0.476 286 A N 0.291 123.154 122.820 0.073 0.000 2.070 286 A HA 0.024 4.344 4.320 -0.000 0.000 0.220 286 A C 2.229 179.790 177.584 -0.038 0.000 1.159 286 A CA 1.376 53.391 52.037 -0.036 0.000 0.656 286 A CB -1.380 17.639 19.000 0.033 0.000 0.800 286 A HN 0.513 nan 8.150 nan 0.000 0.453 287 A N -0.244 122.573 122.820 -0.005 0.000 2.072 287 A HA 0.167 4.487 4.320 -0.000 0.000 0.216 287 A C 1.762 179.411 177.584 0.108 0.000 1.156 287 A CA 1.463 53.521 52.037 0.035 0.000 0.701 287 A CB -0.300 18.709 19.000 0.014 0.000 0.816 287 A HN 1.012 nan 8.150 nan 0.000 0.458 288 S N -2.246 113.512 115.700 0.097 0.000 2.809 288 S HA 0.617 5.087 4.470 -0.000 0.000 0.248 288 S C -0.532 174.200 174.600 0.220 0.000 1.071 288 S CA -0.595 57.765 58.200 0.267 0.000 1.059 288 S CB -0.494 62.831 63.200 0.207 0.000 0.923 288 S HN 0.242 nan 8.310 nan 0.000 0.516 289 F N 1.175 120.931 119.950 -0.323 0.000 2.645 289 F HA 0.594 5.121 4.527 -0.000 0.000 0.310 289 F C -1.453 173.829 175.800 -0.862 0.000 1.102 289 F CA -0.726 56.773 58.000 -0.834 0.000 0.952 289 F CB 1.760 40.110 39.000 -1.084 0.000 1.326 289 F HN 0.147 nan 8.300 nan 0.000 0.456 290 D N 2.107 121.823 120.400 -1.141 0.000 2.193 290 D HA 0.556 5.196 4.640 -0.000 0.000 0.244 290 D C 0.485 176.771 176.300 -0.023 0.000 1.064 290 D CA 0.158 53.814 54.000 -0.574 0.000 0.845 290 D CB 2.067 42.445 40.800 -0.703 0.000 1.148 290 D HN 0.673 nan 8.370 nan 0.000 0.464 291 A N 4.097 126.975 122.820 0.096 0.000 1.865 291 A HA -0.230 4.090 4.320 -0.000 0.000 0.217 291 A C 1.915 179.711 177.584 0.354 0.000 1.191 291 A CA 1.268 53.412 52.037 0.179 0.000 0.623 291 A CB -0.623 18.355 19.000 -0.038 0.000 0.826 291 A HN 0.721 nan 8.150 nan 0.000 0.444 292 N N 0.027 119.002 118.700 0.459 0.000 2.094 292 N HA -0.176 4.564 4.740 -0.000 0.000 0.191 292 N C 1.781 177.428 175.510 0.229 0.000 1.023 292 N CA 1.784 55.058 53.050 0.374 0.000 0.857 292 N CB -0.908 37.754 38.487 0.292 0.000 1.013 292 N HN 0.573 nan 8.380 nan 0.000 0.426 293 C N -0.048 119.314 119.300 0.104 0.000 2.429 293 C HA -0.102 4.358 4.460 -0.000 0.000 0.277 293 C C 2.481 177.628 174.990 0.261 0.000 1.262 293 C CA -0.124 58.911 59.018 0.029 0.000 1.733 293 C CB -1.416 26.137 27.740 -0.312 0.000 2.010 293 C HN 0.433 nan 8.230 nan 0.000 0.483 294 Y N 1.460 121.968 120.300 0.346 0.000 2.128 294 Y HA -0.220 4.330 4.550 -0.000 0.000 0.284 294 Y C 2.235 178.254 175.900 0.199 0.000 1.154 294 Y CA 1.788 60.097 58.100 0.348 0.000 1.149 294 Y CB -0.299 38.340 38.460 0.299 0.000 0.976 294 Y HN 0.268 nan 8.280 nan 0.000 0.505 295 I N -0.440 120.316 120.570 0.310 0.000 2.142 295 I HA -0.361 3.809 4.170 -0.000 0.000 0.240 295 I C 2.661 178.863 176.117 0.143 0.000 1.078 295 I CA 1.358 62.797 61.300 0.231 0.000 1.343 295 I CB -0.775 37.424 38.000 0.331 0.000 1.046 295 I HN 0.281 nan 8.210 nan 0.000 0.405 296 A N 0.477 123.387 122.820 0.151 0.000 1.908 296 A HA -0.219 4.101 4.320 -0.000 0.000 0.218 296 A C 2.351 179.946 177.584 0.017 0.000 1.181 296 A CA 1.600 53.707 52.037 0.116 0.000 0.627 296 A CB -0.464 18.631 19.000 0.158 0.000 0.818 296 A HN 0.293 nan 8.150 nan 0.000 0.445 297 M N 0.177 119.759 119.600 -0.030 0.000 2.067 297 M HA -0.121 4.359 4.480 -0.000 0.000 0.260 297 M C 2.484 178.562 176.300 -0.370 0.000 1.069 297 M CA 2.291 57.495 55.300 -0.159 0.000 1.117 297 M CB -2.028 30.516 32.600 -0.093 0.000 1.334 297 M HN 0.714 nan 8.290 nan 0.000 0.407 298 T N -0.909 113.440 114.554 -0.341 0.000 2.833 298 T HA -0.080 4.270 4.350 -0.000 0.000 0.269 298 T C 1.995 176.615 174.700 -0.133 0.000 1.054 298 T CA 1.005 62.915 62.100 -0.318 0.000 1.135 298 T CB -0.787 67.992 68.868 -0.148 0.000 0.869 298 T HN 0.335 nan 8.240 nan 0.000 0.466 299 L N 0.402 121.591 121.223 -0.058 0.000 2.131 299 L HA -0.036 4.304 4.340 -0.000 0.000 0.210 299 L C 2.990 179.833 176.870 -0.045 0.000 1.092 299 L CA 1.279 56.126 54.840 0.011 0.000 0.759 299 L CB -0.532 41.561 42.059 0.056 0.000 0.903 299 L HN 0.255 nan 8.230 nan 0.000 0.435 300 K N -0.301 119.999 120.400 -0.167 0.000 2.089 300 K HA -0.223 4.097 4.320 -0.000 0.000 0.210 300 K C 2.022 178.524 176.600 -0.163 0.000 1.048 300 K CA 1.611 57.767 56.287 -0.217 0.000 0.926 300 K CB -0.294 31.979 32.500 -0.377 0.000 0.714 300 K HN 0.117 nan 8.250 nan 0.000 0.448 301 F N 1.867 121.740 119.950 -0.128 0.000 2.192 301 F HA -0.215 4.312 4.527 -0.000 0.000 0.301 301 F C 1.945 177.751 175.800 0.010 0.000 1.079 301 F CA 1.285 59.234 58.000 -0.085 0.000 1.303 301 F CB -0.498 38.409 39.000 -0.155 0.000 1.024 301 F HN 0.065 nan 8.300 nan 0.000 0.494 302 D N -0.880 119.632 120.400 0.187 0.000 2.219 302 D HA -0.106 4.534 4.640 -0.000 0.000 0.205 302 D C 2.374 178.722 176.300 0.081 0.000 0.970 302 D CA 1.764 55.842 54.000 0.130 0.000 0.851 302 D CB -0.644 40.217 40.800 0.101 0.000 0.943 302 D HN 0.351 nan 8.370 nan 0.000 0.488 303 T N -2.236 112.350 114.554 0.054 0.000 3.088 303 T HA -0.100 4.250 4.350 -0.000 0.000 0.259 303 T C 0.831 175.544 174.700 0.022 0.000 1.122 303 T CA -0.087 62.020 62.100 0.012 0.000 1.095 303 T CB -0.309 68.544 68.868 -0.024 0.000 0.930 303 T HN 0.027 nan 8.240 nan 0.000 0.508 304 H N 1.883 120.932 119.070 -0.034 0.000 2.819 304 H HA 0.507 5.063 4.556 -0.000 0.000 0.303 304 H C -1.046 174.256 175.328 -0.044 0.000 1.058 304 H CA -0.414 55.600 56.048 -0.058 0.000 1.471 304 H CB 0.293 30.045 29.762 -0.018 0.000 1.480 304 H HN 0.224 nan 8.280 nan 0.000 0.517 305 D N 4.797 124.918 120.400 -0.465 0.000 2.369 305 D HA -0.015 4.625 4.640 -0.000 0.000 0.212 305 D C 0.876 176.940 176.300 -0.393 0.000 1.326 305 D CA -0.432 53.302 54.000 -0.443 0.000 0.933 305 D CB 0.176 40.842 40.800 -0.225 0.000 1.516 305 D HN 0.656 nan 8.370 nan 0.000 0.557 306 I N 1.114 121.441 120.570 -0.405 0.000 2.916 306 I HA -0.026 4.144 4.170 -0.000 0.000 0.267 306 I C 1.326 177.219 176.117 -0.373 0.000 1.263 306 I CA 1.075 62.178 61.300 -0.328 0.000 1.471 306 I CB -0.132 37.792 38.000 -0.126 0.000 1.089 306 I HN 0.199 nan 8.210 nan 0.000 0.468 307 S N 1.805 117.353 115.700 -0.253 0.000 2.503 307 S HA 0.062 4.532 4.470 -0.000 0.000 0.217 307 S C 1.178 175.663 174.600 -0.192 0.000 0.999 307 S CA -0.605 57.476 58.200 -0.198 0.000 0.914 307 S CB -0.402 62.727 63.200 -0.118 0.000 0.782 307 S HN 0.657 nan 8.310 nan 0.000 0.520 308 R N 1.027 121.409 120.500 -0.198 0.000 2.489 308 R HA 0.499 4.839 4.340 -0.000 0.000 0.287 308 R C 1.132 177.336 176.300 -0.159 0.000 1.053 308 R CA 0.386 56.394 56.100 -0.153 0.000 1.036 308 R CB -0.434 29.786 30.300 -0.133 0.000 0.966 308 R HN 0.308 nan 8.270 nan 0.000 0.432 309 G N 2.368 111.096 108.800 -0.119 0.000 2.166 309 G HA2 -0.340 3.620 3.960 -0.000 0.000 0.260 309 G HA3 -0.340 3.620 3.960 -0.000 0.000 0.260 309 G C 0.758 175.591 174.900 -0.112 0.000 0.986 309 G CA 0.700 45.737 45.100 -0.106 0.000 0.683 309 G HN 0.739 nan 8.290 nan 0.000 0.527 310 R N -0.854 119.568 120.500 -0.129 0.000 2.470 310 R HA 0.614 4.954 4.340 -0.000 0.000 0.210 310 R C 0.805 177.066 176.300 -0.065 0.000 0.873 310 R CA 0.870 56.900 56.100 -0.117 0.000 1.015 310 R CB 0.809 30.980 30.300 -0.215 0.000 1.348 310 R HN 0.896 nan 8.270 nan 0.000 0.650 311 A N -0.927 121.853 122.820 -0.067 0.000 2.599 311 A HA 0.550 4.870 4.320 -0.000 0.000 0.290 311 A C 0.272 177.833 177.584 -0.039 0.000 1.101 311 A CA -0.216 51.800 52.037 -0.034 0.000 0.674 311 A CB 0.936 19.928 19.000 -0.013 0.000 1.277 311 A HN 0.133 nan 8.150 nan 0.000 0.419 312 G N -0.287 108.499 108.800 -0.023 0.000 2.623 312 G HA2 0.384 4.344 3.960 -0.000 0.000 0.214 312 G HA3 0.384 4.344 3.960 -0.000 0.000 0.214 312 G C 0.601 175.487 174.900 -0.024 0.000 1.138 312 G CA 1.396 46.482 45.100 -0.023 0.000 0.794 312 G HN 1.894 nan 8.290 nan 0.000 0.535 313 S N -1.505 114.182 115.700 -0.022 0.000 2.596 313 S HA 0.489 4.959 4.470 -0.000 0.000 0.270 313 S C 0.739 175.327 174.600 -0.021 0.000 1.155 313 S CA -0.797 57.390 58.200 -0.021 0.000 0.827 313 S CB 1.058 64.251 63.200 -0.012 0.000 1.130 313 S HN -0.198 nan 8.310 nan 0.000 0.467 314 I N 1.026 121.582 120.570 -0.024 0.000 2.163 314 I HA -0.024 4.146 4.170 -0.000 0.000 0.243 314 I C -0.778 175.342 176.117 0.005 0.000 1.085 314 I CA 1.021 62.310 61.300 -0.019 0.000 1.347 314 I CB -2.793 35.191 38.000 -0.027 0.000 1.044 314 I HN 0.528 nan 8.210 nan 0.000 0.408 315 P HA -0.144 nan 4.420 nan 0.000 0.216 315 P C 1.535 178.850 177.300 0.025 0.000 1.150 315 P CA 1.367 64.475 63.100 0.013 0.000 0.837 315 P CB -0.016 31.688 31.700 0.006 0.000 0.786 316 E N -0.482 119.731 120.200 0.021 0.000 2.106 316 E HA -0.122 4.228 4.350 -0.000 0.000 0.192 316 E C 2.103 178.738 176.600 0.059 0.000 0.984 316 E CA 1.133 57.551 56.400 0.031 0.000 0.806 316 E CB -0.512 29.199 29.700 0.018 0.000 0.750 316 E HN 0.152 nan 8.360 nan 0.000 0.458 317 A N 1.077 123.935 122.820 0.063 0.000 1.898 317 A HA -0.138 4.182 4.320 -0.000 0.000 0.216 317 A C 2.168 179.891 177.584 0.231 0.000 1.181 317 A CA 0.934 53.051 52.037 0.134 0.000 0.620 317 A CB -0.612 18.413 19.000 0.042 0.000 0.819 317 A HN 0.133 nan 8.150 nan 0.000 0.442 318 L N -0.666 120.640 121.223 0.138 0.000 2.127 318 L HA -0.218 4.122 4.340 -0.000 0.000 0.211 318 L C 2.975 179.884 176.870 0.065 0.000 1.089 318 L CA 1.023 55.927 54.840 0.108 0.000 0.757 318 L CB -0.436 41.657 42.059 0.058 0.000 0.899 318 L HN 0.444 nan 8.230 nan 0.000 0.434 319 A N -0.494 122.362 122.820 0.060 0.000 2.067 319 A HA -0.142 4.178 4.320 -0.000 0.000 0.219 319 A C 2.161 179.766 177.584 0.035 0.000 1.158 319 A CA 1.158 53.218 52.037 0.038 0.000 0.661 319 A CB -0.456 18.565 19.000 0.035 0.000 0.801 319 A HN 0.404 nan 8.150 nan 0.000 0.452 320 M N -0.371 119.271 119.600 0.070 0.000 2.686 320 M HA 0.147 4.626 4.480 -0.000 0.000 0.246 320 M C -0.312 175.927 176.300 -0.102 0.000 1.096 320 M CA 0.620 55.953 55.300 0.055 0.000 1.076 320 M CB -0.212 32.517 32.600 0.215 0.000 1.504 320 M HN 0.211 nan 8.290 nan 0.000 0.524 321 I N 0.443 120.928 120.570 -0.141 0.000 2.291 321 I HA 0.042 4.212 4.170 -0.000 0.000 0.292 321 I C 0.930 176.993 176.117 -0.090 0.000 1.064 321 I CA -0.102 61.064 61.300 -0.222 0.000 1.269 321 I CB 1.004 38.874 38.000 -0.216 0.000 1.418 321 I HN 0.033 nan 8.210 nan 0.000 0.485 322 T N 3.614 118.124 114.554 -0.074 0.000 3.051 322 T HA 0.018 4.368 4.350 -0.000 0.000 0.255 322 T C 0.795 175.499 174.700 0.007 0.000 1.085 322 T CA 0.257 62.346 62.100 -0.018 0.000 1.109 322 T CB -0.040 68.825 68.868 -0.006 0.000 0.921 322 T HN 0.500 nan 8.240 nan 0.000 0.488 323 Q N 2.008 121.812 119.800 0.008 0.000 2.395 323 Q HA 0.207 4.547 4.340 -0.000 0.000 0.271 323 Q C -2.509 173.537 176.000 0.076 0.000 1.026 323 Q CA -1.213 54.616 55.803 0.043 0.000 0.900 323 Q CB -0.151 28.619 28.738 0.054 0.000 1.266 323 Q HN 0.122 nan 8.270 nan 0.000 0.430 324 P HA 0.058 nan 4.420 nan 0.000 0.264 324 P C -1.471 176.023 177.300 0.323 0.000 1.183 324 P CA 0.346 63.576 63.100 0.217 0.000 0.763 324 P CB 0.612 32.438 31.700 0.211 0.000 0.807 325 A N 3.369 126.315 122.820 0.211 0.000 2.393 325 A HA 0.658 4.978 4.320 -0.000 0.000 0.306 325 A C -1.535 175.878 177.584 -0.285 0.000 1.050 325 A CA -0.601 51.446 52.037 0.016 0.000 0.724 325 A CB 0.970 19.974 19.000 0.007 0.000 1.248 325 A HN 0.504 nan 8.150 nan 0.000 0.424 326 L N 3.260 124.112 121.223 -0.619 0.000 2.319 326 L HA 0.699 5.039 4.340 -0.000 0.000 0.281 326 L C -1.253 175.441 176.870 -0.293 0.000 1.005 326 L CA -0.249 54.181 54.840 -0.683 0.000 0.828 326 L CB 0.855 42.136 42.059 -1.297 0.000 1.227 326 L HN 0.566 nan 8.230 nan 0.000 0.415 327 I N 6.440 126.924 120.570 -0.142 0.000 2.321 327 I HA 0.396 4.566 4.170 -0.000 0.000 0.291 327 I C -0.375 175.748 176.117 0.010 0.000 0.998 327 I CA -0.168 61.126 61.300 -0.009 0.000 1.227 327 I CB 1.094 39.121 38.000 0.046 0.000 1.368 327 I HN 0.469 nan 8.210 nan 0.000 0.466 328 I N 6.612 127.219 120.570 0.062 0.000 2.378 328 I HA 0.512 4.682 4.170 -0.000 0.000 0.291 328 I C -0.140 176.051 176.117 0.122 0.000 0.992 328 I CA -0.495 60.866 61.300 0.101 0.000 1.154 328 I CB 1.342 39.436 38.000 0.155 0.000 1.315 328 I HN 0.711 nan 8.210 nan 0.000 0.448 329 C N 3.308 122.600 119.300 -0.012 0.000 3.323 329 C HA 0.986 5.446 4.460 -0.000 0.000 0.324 329 C C -0.478 174.182 174.990 -0.549 0.000 1.428 329 C CA -0.761 58.117 59.018 -0.234 0.000 1.368 329 C CB 1.252 28.617 27.740 -0.625 0.000 1.731 329 C HN 0.873 nan 8.230 nan 0.000 0.455 330 A N 0.391 122.783 122.820 -0.714 0.000 2.371 330 A HA 0.739 5.059 4.320 -0.000 0.000 0.311 330 A C 0.812 178.289 177.584 -0.178 0.000 1.068 330 A CA -0.696 50.954 52.037 -0.645 0.000 0.744 330 A CB 0.940 19.310 19.000 -1.049 0.000 1.239 330 A HN 0.903 nan 8.150 nan 0.000 0.435 331 R N 0.855 121.254 120.500 -0.167 0.000 2.159 331 R HA -0.082 4.258 4.340 -0.000 0.000 0.237 331 R C 0.895 177.158 176.300 -0.061 0.000 1.131 331 R CA 1.684 57.675 56.100 -0.182 0.000 0.982 331 R CB 0.063 30.134 30.300 -0.383 0.000 0.868 331 R HN 0.600 nan 8.270 nan 0.000 0.453 332 S N 0.408 116.076 115.700 -0.053 0.000 2.597 332 S HA -0.000 4.470 4.470 -0.000 0.000 0.224 332 S C -0.181 174.477 174.600 0.097 0.000 0.955 332 S CA -0.372 57.835 58.200 0.011 0.000 0.933 332 S CB 0.051 63.248 63.200 -0.004 0.000 0.788 332 S HN 0.171 nan 8.310 nan 0.000 0.488 333 D N 1.373 121.867 120.400 0.157 0.000 2.412 333 D HA 0.071 4.711 4.640 -0.000 0.000 0.257 333 D C 1.165 177.606 176.300 0.235 0.000 1.217 333 D CA 0.173 54.351 54.000 0.296 0.000 0.897 333 D CB 1.173 42.232 40.800 0.432 0.000 1.132 333 D HN 0.338 nan 8.370 nan 0.000 0.493 334 G N 3.201 112.125 108.800 0.207 0.000 2.813 334 G HA2 -0.009 3.951 3.960 -0.000 0.000 0.209 334 G HA3 -0.009 3.951 3.960 -0.000 0.000 0.209 334 G C 1.438 176.489 174.900 0.252 0.000 1.150 334 G CA 0.082 45.294 45.100 0.186 0.000 0.785 334 G HN 0.520 nan 8.290 nan 0.000 0.535 335 L N -1.598 119.672 121.223 0.078 0.000 2.433 335 L HA 0.354 4.694 4.340 -0.000 0.000 0.200 335 L C -0.075 176.604 176.870 -0.318 0.000 1.059 335 L CA 0.095 54.809 54.840 -0.210 0.000 0.835 335 L CB 0.431 42.016 42.059 -0.790 0.000 1.076 335 L HN 0.088 nan 8.230 nan 0.000 0.481 336 Y N 0.431 120.909 120.300 0.296 0.000 2.345 336 Y HA 0.297 4.847 4.550 -0.000 0.000 0.331 336 Y C 0.575 176.708 175.900 0.388 0.000 0.959 336 Y CA -1.082 57.216 58.100 0.330 0.000 1.204 336 Y CB 1.312 40.007 38.460 0.392 0.000 1.135 336 Y HN -0.063 nan 8.280 nan 0.000 0.477 337 S N 2.552 118.481 115.700 0.382 0.000 2.592 337 S HA 0.078 4.548 4.470 -0.000 0.000 0.271 337 S C 0.905 175.765 174.600 0.433 0.000 1.326 337 S CA -0.643 57.743 58.200 0.311 0.000 1.024 337 S CB 0.551 63.846 63.200 0.159 0.000 0.921 337 S HN 0.703 nan 8.310 nan 0.000 0.527 338 F N 2.051 122.128 119.950 0.211 0.000 2.115 338 F HA -0.185 4.342 4.527 -0.000 0.000 0.300 338 F C 1.724 177.629 175.800 0.175 0.000 1.092 338 F CA 2.341 60.441 58.000 0.167 0.000 1.245 338 F CB -0.526 38.507 39.000 0.056 0.000 0.995 338 F HN 0.666 nan 8.300 nan 0.000 0.481 339 D N 0.297 120.758 120.400 0.101 0.000 2.117 339 D HA -0.226 4.414 4.640 -0.000 0.000 0.197 339 D C 2.201 178.461 176.300 -0.066 0.000 0.987 339 D CA 1.753 55.737 54.000 -0.026 0.000 0.829 339 D CB -0.579 40.256 40.800 0.059 0.000 0.961 339 D HN 0.702 nan 8.370 nan 0.000 0.460 340 E N -0.032 120.166 120.200 -0.003 0.000 2.204 340 E HA -0.205 4.145 4.350 -0.000 0.000 0.194 340 E C 1.511 178.025 176.600 -0.144 0.000 0.989 340 E CA 1.056 57.423 56.400 -0.056 0.000 0.824 340 E CB -0.382 29.303 29.700 -0.026 0.000 0.756 340 E HN 0.407 nan 8.360 nan 0.000 0.477 341 H N 0.377 119.398 119.070 -0.082 0.000 2.395 341 H HA 0.005 4.561 4.556 -0.000 0.000 0.299 341 H C 2.160 177.372 175.328 -0.193 0.000 1.070 341 H CA 1.426 57.408 56.048 -0.110 0.000 1.356 341 H CB 0.107 29.811 29.762 -0.096 0.000 1.401 341 H HN -0.011 nan 8.280 nan 0.000 0.524 342 V N 0.868 120.643 119.914 -0.232 0.000 2.343 342 V HA -0.274 3.846 4.120 -0.000 0.000 0.247 342 V C 2.358 178.381 176.094 -0.118 0.000 1.051 342 V CA 2.187 64.335 62.300 -0.254 0.000 1.036 342 V CB -0.411 31.187 31.823 -0.375 0.000 0.654 342 V HN 0.537 nan 8.190 nan 0.000 0.451 343 E N -0.157 119.987 120.200 -0.093 0.000 2.058 343 E HA -0.286 4.064 4.350 -0.000 0.000 0.194 343 E C 2.261 178.838 176.600 -0.039 0.000 0.997 343 E CA 1.990 58.359 56.400 -0.053 0.000 0.801 343 E CB -0.208 29.467 29.700 -0.042 0.000 0.746 343 E HN 0.553 nan 8.360 nan 0.000 0.450 344 M N 0.132 119.705 119.600 -0.045 0.000 2.082 344 M HA -0.136 4.344 4.480 -0.000 0.000 0.258 344 M C 2.425 178.717 176.300 -0.013 0.000 1.069 344 M CA 1.877 57.164 55.300 -0.023 0.000 1.102 344 M CB -0.492 32.095 32.600 -0.023 0.000 1.336 344 M HN 0.310 nan 8.290 nan 0.000 0.404 345 G N -0.600 108.187 108.800 -0.021 0.000 2.470 345 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.220 345 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.220 345 G C 1.595 176.488 174.900 -0.012 0.000 1.121 345 G CA 0.779 45.868 45.100 -0.017 0.000 0.766 345 G HN 0.415 nan 8.290 nan 0.000 0.553 346 R N -0.133 120.357 120.500 -0.017 0.000 2.112 346 R HA 0.100 4.440 4.340 -0.000 0.000 0.216 346 R C 2.234 178.534 176.300 -0.000 0.000 1.080 346 R CA 1.203 57.298 56.100 -0.009 0.000 0.996 346 R CB 0.052 30.344 30.300 -0.014 0.000 0.902 346 R HN 0.272 nan 8.270 nan 0.000 0.449 347 S N 0.164 115.864 115.700 0.001 0.000 2.503 347 S HA 0.212 4.682 4.470 -0.000 0.000 0.217 347 S C 0.614 175.222 174.600 0.013 0.000 0.999 347 S CA -0.009 58.196 58.200 0.009 0.000 0.914 347 S CB 0.291 63.498 63.200 0.012 0.000 0.782 347 S HN 0.190 nan 8.310 nan 0.000 0.520 348 I N 4.064 124.640 120.570 0.011 0.000 2.379 348 I HA 0.116 4.286 4.170 -0.000 0.000 0.290 348 I C -1.341 174.784 176.117 0.012 0.000 1.063 348 I CA -1.942 59.364 61.300 0.010 0.000 1.351 348 I CB 1.194 39.199 38.000 0.008 0.000 1.410 348 I HN 0.016 nan 8.210 nan 0.000 0.505 349 P HA -0.150 nan 4.420 nan 0.000 0.215 349 P C 0.029 177.344 177.300 0.024 0.000 1.157 349 P CA 1.447 64.557 63.100 0.017 0.000 0.868 349 P CB 0.101 31.811 31.700 0.016 0.000 0.788 350 N N 0.724 119.443 118.700 0.031 0.000 3.091 350 N HA 0.176 4.916 4.740 -0.000 0.000 0.255 350 N C -0.202 175.343 175.510 0.060 0.000 1.204 350 N CA 0.091 53.169 53.050 0.047 0.000 0.990 350 N CB 0.542 39.063 38.487 0.056 0.000 1.260 350 N HN 0.185 nan 8.380 nan 0.000 0.502 351 S N 0.473 116.197 115.700 0.040 0.000 2.548 351 S HA 0.601 5.071 4.470 -0.000 0.000 0.286 351 S C -0.428 174.179 174.600 0.011 0.000 1.098 351 S CA -0.973 57.239 58.200 0.021 0.000 0.930 351 S CB 2.916 66.117 63.200 0.003 0.000 1.070 351 S HN 0.445 nan 8.310 nan 0.000 0.480 352 R N 1.203 121.690 120.500 -0.022 0.000 2.534 352 R HA 0.614 4.954 4.340 -0.000 0.000 0.301 352 R C -1.579 174.690 176.300 -0.052 0.000 0.961 352 R CA -0.927 55.159 56.100 -0.023 0.000 0.871 352 R CB 1.216 31.513 30.300 -0.005 0.000 1.170 352 R HN 0.716 nan 8.270 nan 0.000 0.446 353 L N 5.113 126.322 121.223 -0.023 0.000 2.290 353 L HA 0.374 4.714 4.340 -0.000 0.000 0.284 353 L C -1.065 175.801 176.870 -0.006 0.000 1.078 353 L CA -0.097 54.733 54.840 -0.018 0.000 0.815 353 L CB 1.165 43.216 42.059 -0.014 0.000 1.162 353 L HN 0.753 nan 8.230 nan 0.000 0.435 354 C N 6.364 125.658 119.300 -0.010 0.000 2.293 354 C HA 0.685 5.145 4.460 -0.000 0.000 0.323 354 C C -0.463 174.538 174.990 0.018 0.000 1.240 354 C CA -0.660 58.359 59.018 0.002 0.000 1.497 354 C CB 0.136 27.866 27.740 -0.016 0.000 2.171 354 C HN 0.611 nan 8.230 nan 0.000 0.465 355 V N 7.630 127.564 119.914 0.033 0.000 2.350 355 V HA 0.282 4.402 4.120 -0.000 0.000 0.276 355 V C 0.328 176.401 176.094 -0.035 0.000 1.028 355 V CA -0.329 61.984 62.300 0.022 0.000 0.860 355 V CB 1.235 33.121 31.823 0.106 0.000 0.990 355 V HN 0.734 nan 8.190 nan 0.000 0.453 356 V N 4.019 123.872 119.914 -0.102 0.000 2.508 356 V HA 0.088 4.208 4.120 -0.000 0.000 0.281 356 V C 0.545 176.579 176.094 -0.100 0.000 1.041 356 V CA -0.195 62.062 62.300 -0.071 0.000 1.016 356 V CB 1.338 33.147 31.823 -0.024 0.000 0.984 356 V HN 0.959 nan 8.190 nan 0.000 0.478 357 D N 4.081 124.452 120.400 -0.048 0.000 2.398 357 D HA 0.301 4.941 4.640 -0.000 0.000 0.250 357 D C -0.023 176.254 176.300 -0.038 0.000 1.287 357 D CA 0.597 54.567 54.000 -0.050 0.000 0.992 357 D CB 0.266 41.048 40.800 -0.030 0.000 1.071 357 D HN 0.703 nan 8.370 nan 0.000 0.514 358 T N 1.916 116.434 114.554 -0.060 0.000 2.802 358 T HA 0.314 4.664 4.350 -0.000 0.000 0.311 358 T C -0.237 174.435 174.700 -0.047 0.000 1.405 358 T CA -0.813 61.269 62.100 -0.031 0.000 1.016 358 T CB 0.734 69.607 68.868 0.007 0.000 1.352 358 T HN 0.310 nan 8.240 nan 0.000 0.498 359 N N 0.986 119.673 118.700 -0.021 0.000 2.234 359 N HA 0.168 4.908 4.740 -0.000 0.000 0.227 359 N C 0.672 176.188 175.510 0.010 0.000 1.151 359 N CA -0.236 52.801 53.050 -0.021 0.000 0.865 359 N CB 0.396 38.869 38.487 -0.023 0.000 1.066 359 N HN 0.503 nan 8.380 nan 0.000 0.515 360 E N 0.636 120.859 120.200 0.040 0.000 2.285 360 E HA 0.103 4.453 4.350 -0.000 0.000 0.194 360 E C 0.924 177.603 176.600 0.133 0.000 0.997 360 E CA 0.874 57.328 56.400 0.091 0.000 0.845 360 E CB -0.217 29.565 29.700 0.137 0.000 0.782 360 E HN 0.571 nan 8.360 nan 0.000 0.491 361 G N 0.559 109.445 108.800 0.144 0.000 2.760 361 G HA2 -0.348 3.612 3.960 -0.000 0.000 0.246 361 G HA3 -0.348 3.612 3.960 -0.000 0.000 0.246 361 G C 0.369 175.498 174.900 0.381 0.000 1.359 361 G CA 0.268 45.500 45.100 0.221 0.000 0.861 361 G HN 0.380 nan 8.290 nan 0.000 0.541 362 H N 0.655 119.901 119.070 0.294 0.000 2.387 362 H HA -0.057 4.499 4.556 -0.000 0.000 0.299 362 H C 2.159 177.613 175.328 0.210 0.000 1.090 362 H CA 2.532 58.810 56.048 0.383 0.000 1.332 362 H CB 0.024 29.982 29.762 0.327 0.000 1.386 362 H HN 0.614 nan 8.280 nan 0.000 0.516 363 D N 0.493 120.832 120.400 -0.102 0.000 2.323 363 D HA -0.115 4.525 4.640 -0.000 0.000 0.239 363 D C 1.726 177.701 176.300 -0.542 0.000 1.129 363 D CA 0.009 53.647 54.000 -0.604 0.000 0.865 363 D CB -1.632 38.964 40.800 -0.340 0.000 0.913 363 D HN 0.643 nan 8.370 nan 0.000 0.517 364 F N 0.795 120.611 119.950 -0.223 0.000 2.250 364 F HA -0.124 4.403 4.527 -0.000 0.000 0.301 364 F C 1.656 177.432 175.800 -0.041 0.000 1.077 364 F CA 0.376 58.328 58.000 -0.079 0.000 1.348 364 F CB -1.263 37.755 39.000 0.029 0.000 1.040 364 F HN 0.029 nan 8.300 nan 0.000 0.509 365 F N -0.342 118.969 119.950 -1.066 0.000 2.502 365 F HA 0.138 4.665 4.527 -0.000 0.000 0.298 365 F C 1.529 177.392 175.800 0.106 0.000 1.111 365 F CA 0.448 58.107 58.000 -0.568 0.000 1.445 365 F CB -1.407 37.266 39.000 -0.544 0.000 1.081 365 F HN -0.031 nan 8.300 nan 0.000 0.558 366 V N 0.118 119.761 119.914 -0.452 0.000 2.672 366 V HA -0.073 4.047 4.120 -0.000 0.000 0.242 366 V C 2.316 178.415 176.094 0.008 0.000 1.059 366 V CA 0.855 63.103 62.300 -0.086 0.000 1.081 366 V CB -0.126 31.526 31.823 -0.284 0.000 0.752 366 V HN 0.221 nan 8.190 nan 0.000 0.472 367 M N -0.056 119.503 119.600 -0.068 0.000 2.229 367 M HA 0.010 4.490 4.480 -0.000 0.000 0.264 367 M C 1.107 177.443 176.300 0.060 0.000 1.063 367 M CA 1.327 56.635 55.300 0.013 0.000 1.114 367 M CB -0.706 31.904 32.600 0.015 0.000 1.387 367 M HN 0.279 nan 8.290 nan 0.000 0.420 368 E N 0.098 120.356 120.200 0.096 0.000 2.723 368 E HA 0.376 4.726 4.350 -0.000 0.000 0.219 368 E C 1.266 177.933 176.600 0.111 0.000 1.060 368 E CA -0.060 56.411 56.400 0.119 0.000 1.291 368 E CB -0.002 29.811 29.700 0.188 0.000 1.265 368 E HN 0.243 nan 8.360 nan 0.000 0.438 369 A N 1.104 123.987 122.820 0.104 0.000 1.948 369 A HA -0.229 4.091 4.320 -0.000 0.000 0.220 369 A C 1.663 179.211 177.584 -0.059 0.000 1.177 369 A CA 1.578 53.657 52.037 0.070 0.000 0.636 369 A CB -0.094 18.984 19.000 0.130 0.000 0.815 369 A HN 0.098 nan 8.150 nan 0.000 0.449 370 D N -0.441 119.940 120.400 -0.032 0.000 2.144 370 D HA -0.097 4.543 4.640 -0.000 0.000 0.200 370 D C 1.902 178.163 176.300 -0.065 0.000 0.978 370 D CA 1.298 55.258 54.000 -0.066 0.000 0.833 370 D CB -0.218 40.559 40.800 -0.037 0.000 0.961 370 D HN 0.514 nan 8.370 nan 0.000 0.470 371 K N 0.206 120.597 120.400 -0.014 0.000 2.103 371 K HA -0.023 4.297 4.320 -0.000 0.000 0.204 371 K C 2.126 178.719 176.600 -0.012 0.000 1.052 371 K CA 0.308 56.596 56.287 0.002 0.000 0.945 371 K CB 0.173 32.703 32.500 0.051 0.000 0.722 371 K HN -0.034 nan 8.250 nan 0.000 0.443 372 V N 2.258 122.165 119.914 -0.013 0.000 2.307 372 V HA -0.286 3.834 4.120 -0.000 0.000 0.245 372 V C 2.211 178.159 176.094 -0.243 0.000 1.045 372 V CA 1.743 64.000 62.300 -0.071 0.000 1.024 372 V CB -0.660 31.140 31.823 -0.039 0.000 0.651 372 V HN 0.485 nan 8.190 nan 0.000 0.449 373 N N 0.556 119.059 118.700 -0.329 0.000 2.037 373 N HA -0.263 4.477 4.740 -0.000 0.000 0.196 373 N C 1.506 176.855 175.510 -0.269 0.000 1.034 373 N CA 2.319 55.126 53.050 -0.405 0.000 0.861 373 N CB -0.172 38.099 38.487 -0.361 0.000 1.039 373 N HN 0.470 nan 8.380 nan 0.000 0.427 374 D N 0.578 120.878 120.400 -0.166 0.000 2.117 374 D HA -0.057 4.583 4.640 -0.000 0.000 0.197 374 D C 1.931 178.182 176.300 -0.081 0.000 0.987 374 D CA 1.252 55.188 54.000 -0.106 0.000 0.829 374 D CB -0.583 40.176 40.800 -0.067 0.000 0.961 374 D HN 0.446 nan 8.370 nan 0.000 0.460 375 A N 0.616 123.391 122.820 -0.075 0.000 1.877 375 A HA -0.141 4.179 4.320 -0.000 0.000 0.216 375 A C 2.527 180.089 177.584 -0.037 0.000 1.186 375 A CA 1.355 53.367 52.037 -0.042 0.000 0.620 375 A CB -0.779 18.201 19.000 -0.032 0.000 0.822 375 A HN 0.146 nan 8.150 nan 0.000 0.443 376 V N 0.073 119.921 119.914 -0.111 0.000 2.270 376 V HA -0.245 3.875 4.120 -0.000 0.000 0.245 376 V C 2.658 178.727 176.094 -0.043 0.000 1.043 376 V CA 2.232 64.475 62.300 -0.096 0.000 1.014 376 V CB -0.824 30.823 31.823 -0.295 0.000 0.645 376 V HN 0.671 nan 8.190 nan 0.000 0.447 377 R N 0.322 120.745 120.500 -0.128 0.000 2.083 377 R HA -0.174 4.166 4.340 -0.000 0.000 0.237 377 R C 2.359 178.654 176.300 -0.009 0.000 1.137 377 R CA 1.998 58.050 56.100 -0.080 0.000 0.951 377 R CB -0.906 29.326 30.300 -0.112 0.000 0.851 377 R HN 0.537 nan 8.270 nan 0.000 0.434 378 G N 0.441 109.245 108.800 0.006 0.000 2.476 378 G HA2 -0.339 3.621 3.960 -0.000 0.000 0.218 378 G HA3 -0.339 3.621 3.960 -0.000 0.000 0.218 378 G C 1.254 176.211 174.900 0.096 0.000 1.164 378 G CA 0.873 45.997 45.100 0.040 0.000 0.768 378 G HN 0.429 nan 8.290 nan 0.000 0.560 379 F N 0.690 120.616 119.950 -0.040 0.000 2.113 379 F HA 0.050 4.577 4.527 -0.000 0.000 0.297 379 F C 2.302 178.091 175.800 -0.018 0.000 1.103 379 F CA 0.790 58.773 58.000 -0.028 0.000 1.248 379 F CB -0.295 38.685 39.000 -0.034 0.000 0.999 379 F HN 0.032 nan 8.300 nan 0.000 0.475 380 L N 0.333 121.516 121.223 -0.067 0.000 2.201 380 L HA -0.170 4.170 4.340 -0.000 0.000 0.212 380 L C 1.861 178.685 176.870 -0.078 0.000 1.105 380 L CA 1.525 56.282 54.840 -0.139 0.000 0.775 380 L CB -1.169 40.879 42.059 -0.018 0.000 0.913 380 L HN 0.078 nan 8.230 nan 0.000 0.440 381 D N -1.310 119.064 120.400 -0.043 0.000 2.194 381 D HA -0.055 4.585 4.640 -0.000 0.000 0.204 381 D C 1.243 177.509 176.300 -0.056 0.000 0.964 381 D CA 0.269 54.252 54.000 -0.029 0.000 0.846 381 D CB 0.040 40.831 40.800 -0.015 0.000 0.962 381 D HN 0.390 nan 8.370 nan 0.000 0.490 382 Q N 0.000 119.749 119.800 -0.085 0.000 2.315 382 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 382 Q CA 0.000 55.755 55.803 -0.081 0.000 1.022 382 Q CB 0.000 28.685 28.738 -0.088 0.000 1.108 382 Q HN 0.000 nan 8.270 nan 0.000 0.481